Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4:25 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: ./RbBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-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 41 32 9 1064 710 110 Max 42 33 11 1070 727 113 Sum 1507 1159 337 38421 25893 4015 bravais-lattice index = 14 lattice parameter (alat) = 9.1586 a.u. unit-cell volume = 543.2113 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.158576 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 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= 310 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 2) = ( 0.0108696 -0.0062755 0.0088750), wk = 0.0032258 k( 3) = ( 0.0217391 -0.0125511 0.0177499), wk = 0.0032258 k( 4) = ( 0.0326087 -0.0188266 0.0266249), wk = 0.0032258 k( 5) = ( 0.0434783 -0.0251022 0.0354999), wk = 0.0032258 k( 6) = ( 0.0543478 -0.0313777 0.0443748), wk = 0.0032258 k( 7) = ( 0.0652174 -0.0376533 0.0532498), wk = 0.0032258 k( 8) = ( 0.0760870 -0.0439288 0.0621247), wk = 0.0032258 k( 9) = ( 0.0869565 -0.0502044 0.0709997), wk = 0.0032258 k( 10) = ( 0.0978261 -0.0564799 0.0798747), wk = 0.0032258 k( 11) = ( 0.1086957 -0.0627555 0.0887496), wk = 0.0032258 k( 12) = ( 0.1195652 -0.0690310 0.0976246), wk = 0.0032258 k( 13) = ( 0.1304348 -0.0753066 0.1064996), wk = 0.0032258 k( 14) = ( 0.1413043 -0.0815821 0.1153745), wk = 0.0032258 k( 15) = ( 0.1521739 -0.0878576 0.1242495), wk = 0.0032258 k( 16) = ( 0.1630435 -0.0941332 0.1331244), wk = 0.0032258 k( 17) = ( 0.1739130 -0.1004087 0.1419994), wk = 0.0032258 k( 18) = ( 0.1847826 -0.1066843 0.1508744), wk = 0.0032258 k( 19) = ( 0.1956522 -0.1129598 0.1597493), wk = 0.0032258 k( 20) = ( 0.2065217 -0.1192354 0.1686243), wk = 0.0032258 k( 21) = ( 0.2173913 -0.1255109 0.1774993), wk = 0.0032258 k( 22) = ( 0.2282609 -0.1317865 0.1863742), wk = 0.0032258 k( 23) = ( 0.2391304 -0.1380620 0.1952492), wk = 0.0032258 k( 24) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0032258 k( 25) = ( 0.2608696 -0.1506131 0.2129991), wk = 0.0032258 k( 26) = ( 0.2717391 -0.1568887 0.2218741), wk = 0.0032258 k( 27) = ( 0.2826087 -0.1631642 0.2307490), wk = 0.0032258 k( 28) = ( 0.2934783 -0.1694398 0.2396240), wk = 0.0032258 k( 29) = ( 0.3043478 -0.1757153 0.2484990), wk = 0.0032258 k( 30) = ( 0.3152174 -0.1819908 0.2573739), wk = 0.0032258 k( 31) = ( 0.3260870 -0.1882664 0.2662489), wk = 0.0032258 k( 32) = ( 0.3369565 -0.1945419 0.2751238), wk = 0.0032258 k( 33) = ( 0.3478261 -0.2008175 0.2839988), wk = 0.0032258 k( 34) = ( 0.3586956 -0.2070930 0.2928738), wk = 0.0032258 k( 35) = ( 0.3695652 -0.2133686 0.3017487), wk = 0.0032258 k( 36) = ( 0.3804348 -0.2196441 0.3106237), wk = 0.0032258 k( 37) = ( 0.3913044 -0.2259197 0.3194987), wk = 0.0032258 k( 38) = ( 0.4021739 -0.2321952 0.3283736), wk = 0.0032258 k( 39) = ( 0.4130435 -0.2384708 0.3372486), wk = 0.0032258 k( 40) = ( 0.4239130 -0.2447463 0.3461235), wk = 0.0032258 k( 41) = ( 0.4347826 -0.2510219 0.3549985), wk = 0.0032258 k( 42) = ( 0.4456522 -0.2572974 0.3638735), wk = 0.0032258 k( 43) = ( 0.4565217 -0.2635729 0.3727484), wk = 0.0032258 k( 44) = ( 0.4673913 -0.2698485 0.3816234), wk = 0.0032258 k( 45) = ( 0.4782609 -0.2761240 0.3904984), wk = 0.0032258 k( 46) = ( 0.4891304 -0.2823996 0.3993733), wk = 0.0032258 k( 47) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032258 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032258 k( 49) = ( 0.5000000 -0.2761240 0.4171233), wk = 0.0032258 k( 50) = ( 0.5000000 -0.2635729 0.4259982), wk = 0.0032258 k( 51) = ( 0.5000000 -0.2510219 0.4348732), wk = 0.0032258 k( 52) = ( 0.5000000 -0.2384708 0.4437481), wk = 0.0032258 k( 53) = ( 0.5000000 -0.2259197 0.4526231), wk = 0.0032258 k( 54) = ( 0.5000000 -0.2133686 0.4614981), wk = 0.0032258 k( 55) = ( 0.5000000 -0.2008175 0.4703730), wk = 0.0032258 k( 56) = ( 0.5000000 -0.1882664 0.4792480), wk = 0.0032258 k( 57) = ( 0.5000000 -0.1757153 0.4881230), wk = 0.0032258 k( 58) = ( 0.5000000 -0.1631642 0.4969979), wk = 0.0032258 k( 59) = ( 0.5000000 -0.1506131 0.5058729), wk = 0.0032258 k( 60) = ( 0.5000000 -0.1380620 0.5147478), wk = 0.0032258 k( 61) = ( 0.5000000 -0.1255109 0.5236228), wk = 0.0032258 k( 62) = ( 0.5000000 -0.1129598 0.5324978), wk = 0.0032258 k( 63) = ( 0.5000000 -0.1004087 0.5413727), wk = 0.0032258 k( 64) = ( 0.5000000 -0.0878577 0.5502477), wk = 0.0032258 k( 65) = ( 0.5000000 -0.0753066 0.5591227), wk = 0.0032258 k( 66) = ( 0.5000000 -0.0627555 0.5679976), wk = 0.0032258 k( 67) = ( 0.5000000 -0.0502044 0.5768726), wk = 0.0032258 k( 68) = ( 0.5000000 -0.0376533 0.5857475), wk = 0.0032258 k( 69) = ( 0.5000000 -0.0251022 0.5946225), wk = 0.0032258 k( 70) = ( 0.5000000 -0.0125511 0.6034975), wk = 0.0032258 k( 71) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032258 k( 72) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032258 k( 73) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0032258 k( 74) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0032258 k( 75) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0032258 k( 76) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0032258 k( 77) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0032258 k( 78) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0032258 k( 79) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0032258 k( 80) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0032258 k( 81) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0032258 k( 82) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0032258 k( 83) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0032258 k( 84) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0032258 k( 85) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0032258 k( 86) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0032258 k( 87) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0032258 k( 88) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0032258 k( 89) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032258 k( 90) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032258 k( 91) = ( 0.3673469 0.2120879 0.5998750), wk = 0.0032258 k( 92) = ( 0.3596939 0.2076694 0.5873776), wk = 0.0032258 k( 93) = ( 0.3520408 0.2032509 0.5748802), wk = 0.0032258 k( 94) = ( 0.3443878 0.1988324 0.5623828), wk = 0.0032258 k( 95) = ( 0.3367347 0.1944139 0.5498855), wk = 0.0032258 k( 96) = ( 0.3290816 0.1899954 0.5373881), wk = 0.0032258 k( 97) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0032258 k( 98) = ( 0.3137755 0.1811584 0.5123933), wk = 0.0032258 k( 99) = ( 0.3061224 0.1767399 0.4998959), wk = 0.0032258 k( 100) = ( 0.2984694 0.1723214 0.4873985), wk = 0.0032258 k( 101) = ( 0.2908163 0.1679029 0.4749011), wk = 0.0032258 k( 102) = ( 0.2831633 0.1634844 0.4624037), wk = 0.0032258 k( 103) = ( 0.2755102 0.1590659 0.4499063), wk = 0.0032258 k( 104) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0032258 k( 105) = ( 0.2602041 0.1502289 0.4249115), wk = 0.0032258 k( 106) = ( 0.2525510 0.1458104 0.4124141), wk = 0.0032258 k( 107) = ( 0.2448980 0.1413919 0.3999167), wk = 0.0032258 k( 108) = ( 0.2372449 0.1369734 0.3874193), wk = 0.0032258 k( 109) = ( 0.2295918 0.1325549 0.3749219), wk = 0.0032258 k( 110) = ( 0.2219388 0.1281364 0.3624245), wk = 0.0032258 k( 111) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0032258 k( 112) = ( 0.2066327 0.1192994 0.3374297), wk = 0.0032258 k( 113) = ( 0.1989796 0.1148809 0.3249323), wk = 0.0032258 k( 114) = ( 0.1913265 0.1104624 0.3124349), wk = 0.0032258 k( 115) = ( 0.1836735 0.1060439 0.2999375), wk = 0.0032258 k( 116) = ( 0.1760204 0.1016254 0.2874401), wk = 0.0032258 k( 117) = ( 0.1683673 0.0972069 0.2749427), wk = 0.0032258 k( 118) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0032258 k( 119) = ( 0.1530612 0.0883699 0.2499479), wk = 0.0032258 k( 120) = ( 0.1454082 0.0839514 0.2374505), wk = 0.0032258 k( 121) = ( 0.1377551 0.0795329 0.2249531), wk = 0.0032258 k( 122) = ( 0.1301020 0.0751144 0.2124557), wk = 0.0032258 k( 123) = ( 0.1224490 0.0706960 0.1999583), wk = 0.0032258 k( 124) = ( 0.1147959 0.0662775 0.1874610), wk = 0.0032258 k( 125) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0032258 k( 126) = ( 0.0994898 0.0574405 0.1624662), wk = 0.0032258 k( 127) = ( 0.0918367 0.0530220 0.1499688), wk = 0.0032258 k( 128) = ( 0.0841837 0.0486035 0.1374714), wk = 0.0032258 k( 129) = ( 0.0765306 0.0441850 0.1249740), wk = 0.0032258 k( 130) = ( 0.0688775 0.0397665 0.1124766), wk = 0.0032258 k( 131) = ( 0.0612245 0.0353480 0.0999792), wk = 0.0032258 k( 132) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0032258 k( 133) = ( 0.0459184 0.0265110 0.0749844), wk = 0.0032258 k( 134) = ( 0.0382653 0.0220925 0.0624870), wk = 0.0032258 k( 135) = ( 0.0306122 0.0176740 0.0499896), wk = 0.0032258 k( 136) = ( 0.0229592 0.0132555 0.0374922), wk = 0.0032258 k( 137) = ( 0.0153061 0.0088370 0.0249948), wk = 0.0032258 k( 138) = ( 0.0076531 0.0044185 0.0124974), wk = 0.0032258 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 141) = ( 0.0125000 0.0072169 0.0051031), wk = 0.0032258 k( 142) = ( 0.0250000 0.0144338 0.0102062), wk = 0.0032258 k( 143) = ( 0.0375000 0.0216506 0.0153093), wk = 0.0032258 k( 144) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0032258 k( 145) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0032258 k( 146) = ( 0.0750000 0.0433013 0.0306186), wk = 0.0032258 k( 147) = ( 0.0875000 0.0505181 0.0357217), wk = 0.0032258 k( 148) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0032258 k( 149) = ( 0.1125000 0.0649519 0.0459279), wk = 0.0032258 k( 150) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0032258 k( 151) = ( 0.1375000 0.0793857 0.0561341), wk = 0.0032258 k( 152) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0032258 k( 153) = ( 0.1625000 0.0938194 0.0663403), wk = 0.0032258 k( 154) = ( 0.1750000 0.1010363 0.0714435), wk = 0.0032258 k( 155) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0032258 k( 156) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0032258 k( 157) = ( 0.2125000 0.1226869 0.0867528), wk = 0.0032258 k( 158) = ( 0.2250000 0.1299038 0.0918559), wk = 0.0032258 k( 159) = ( 0.2375000 0.1371207 0.0969590), wk = 0.0032258 k( 160) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0032258 k( 161) = ( 0.2625000 0.1515544 0.1071652), wk = 0.0032258 k( 162) = ( 0.2750000 0.1587713 0.1122683), wk = 0.0032258 k( 163) = ( 0.2875000 0.1659882 0.1173714), wk = 0.0032258 k( 164) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0032258 k( 165) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0032258 k( 166) = ( 0.3250000 0.1876388 0.1326807), wk = 0.0032258 k( 167) = ( 0.3375000 0.1948557 0.1377838), wk = 0.0032258 k( 168) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0032258 k( 169) = ( 0.3625000 0.2092895 0.1479900), wk = 0.0032258 k( 170) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0032258 k( 171) = ( 0.3875000 0.2237232 0.1581962), wk = 0.0032258 k( 172) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0032258 k( 173) = ( 0.4125000 0.2381570 0.1684024), wk = 0.0032258 k( 174) = ( 0.4250000 0.2453739 0.1735055), wk = 0.0032258 k( 175) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0032258 k( 176) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0032258 k( 177) = ( 0.4625000 0.2670245 0.1888148), wk = 0.0032258 k( 178) = ( 0.4750000 0.2742414 0.1939179), wk = 0.0032258 k( 179) = ( 0.4875000 0.2814583 0.1990210), wk = 0.0032258 k( 180) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032258 k( 181) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032258 k( 182) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0032258 k( 183) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0032258 k( 184) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0032258 k( 185) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0032258 k( 186) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0032258 k( 187) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0032258 k( 188) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0032258 k( 189) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0032258 k( 190) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0032258 k( 191) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0032258 k( 192) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0032258 k( 193) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0032258 k( 194) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0032258 k( 195) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0032258 k( 196) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0032258 k( 197) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0032258 k( 198) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0032258 k( 199) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0032258 k( 200) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0032258 k( 201) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0032258 k( 202) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0032258 k( 203) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0032258 k( 204) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0032258 k( 205) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0032258 k( 206) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0032258 k( 207) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0032258 k( 208) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0032258 k( 209) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0032258 k( 210) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032258 k( 211) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032258 k( 212) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0032258 k( 213) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0032258 k( 214) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0032258 k( 215) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0032258 k( 216) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0032258 k( 217) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0032258 k( 218) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0032258 k( 219) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0032258 k( 220) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0032258 k( 221) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0032258 k( 222) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0032258 k( 223) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0032258 k( 224) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0032258 k( 225) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0032258 k( 226) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0032258 k( 227) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0032258 k( 228) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032258 k( 229) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032258 k( 230) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0032258 k( 231) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0032258 k( 232) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0032258 k( 233) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0032258 k( 234) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0032258 k( 235) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0032258 k( 236) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0032258 k( 237) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0032258 k( 238) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0032258 k( 239) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0032258 k( 240) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0032258 k( 241) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0032258 k( 242) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0032258 k( 243) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0032258 k( 244) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0032258 k( 245) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0032258 k( 246) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0032258 k( 247) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0032258 k( 248) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0032258 k( 249) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0032258 k( 250) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0032258 k( 251) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0032258 k( 252) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0032258 k( 253) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0032258 k( 254) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0032258 k( 255) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0032258 k( 256) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0032258 k( 257) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0032258 k( 258) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0032258 k( 259) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0032258 k( 260) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0032258 k( 261) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0032258 k( 262) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032258 k( 263) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032258 k( 264) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0032258 k( 265) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0032258 k( 266) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0032258 k( 267) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0032258 k( 268) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0032258 k( 269) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0032258 k( 270) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0032258 k( 271) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0032258 k( 272) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0032258 k( 273) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0032258 k( 274) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0032258 k( 275) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0032258 k( 276) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0032258 k( 277) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0032258 k( 278) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0032258 k( 279) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0032258 k( 280) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0032258 k( 281) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0032258 k( 282) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0032258 k( 283) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0032258 k( 284) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0032258 k( 285) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0032258 k( 286) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0032258 k( 287) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0032258 k( 288) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0032258 k( 289) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0032258 k( 290) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0032258 k( 291) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0032258 k( 292) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032258 k( 293) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032258 k( 294) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0032258 k( 295) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0032258 k( 296) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0032258 k( 297) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0032258 k( 298) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0032258 k( 299) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0032258 k( 300) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0032258 k( 301) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0032258 k( 302) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0032258 k( 303) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0032258 k( 304) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0032258 k( 305) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0032258 k( 306) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0032258 k( 307) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0032258 k( 308) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0032258 k( 309) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0032258 k( 310) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032258 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 2) = ( 0.0108696 -0.0000000 0.0108696), wk = 0.0032258 k( 3) = ( 0.0217391 -0.0000000 0.0217391), wk = 0.0032258 k( 4) = ( 0.0326087 -0.0000000 0.0326087), wk = 0.0032258 k( 5) = ( 0.0434783 -0.0000000 0.0434783), wk = 0.0032258 k( 6) = ( 0.0543478 0.0000000 0.0543478), wk = 0.0032258 k( 7) = ( 0.0652174 -0.0000000 0.0652174), wk = 0.0032258 k( 8) = ( 0.0760870 -0.0000000 0.0760870), wk = 0.0032258 k( 9) = ( 0.0869565 -0.0000000 0.0869565), wk = 0.0032258 k( 10) = ( 0.0978261 0.0000000 0.0978261), wk = 0.0032258 k( 11) = ( 0.1086957 -0.0000000 0.1086956), wk = 0.0032258 k( 12) = ( 0.1195652 -0.0000000 0.1195652), wk = 0.0032258 k( 13) = ( 0.1304348 -0.0000000 0.1304348), wk = 0.0032258 k( 14) = ( 0.1413043 -0.0000000 0.1413043), wk = 0.0032258 k( 15) = ( 0.1521739 -0.0000000 0.1521739), wk = 0.0032258 k( 16) = ( 0.1630435 -0.0000000 0.1630435), wk = 0.0032258 k( 17) = ( 0.1739130 -0.0000000 0.1739130), wk = 0.0032258 k( 18) = ( 0.1847826 -0.0000000 0.1847826), wk = 0.0032258 k( 19) = ( 0.1956522 -0.0000000 0.1956522), wk = 0.0032258 k( 20) = ( 0.2065217 -0.0000000 0.2065217), wk = 0.0032258 k( 21) = ( 0.2173913 -0.0000000 0.2173913), wk = 0.0032258 k( 22) = ( 0.2282609 0.0000000 0.2282609), wk = 0.0032258 k( 23) = ( 0.2391304 0.0000000 0.2391304), wk = 0.0032258 k( 24) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0032258 k( 25) = ( 0.2608696 -0.0000000 0.2608696), wk = 0.0032258 k( 26) = ( 0.2717391 -0.0000000 0.2717391), wk = 0.0032258 k( 27) = ( 0.2826087 -0.0000000 0.2826087), wk = 0.0032258 k( 28) = ( 0.2934783 -0.0000000 0.2934783), wk = 0.0032258 k( 29) = ( 0.3043478 -0.0000000 0.3043478), wk = 0.0032258 k( 30) = ( 0.3152174 -0.0000000 0.3152174), wk = 0.0032258 k( 31) = ( 0.3260870 -0.0000000 0.3260870), wk = 0.0032258 k( 32) = ( 0.3369565 -0.0000000 0.3369565), wk = 0.0032258 k( 33) = ( 0.3478261 -0.0000000 0.3478261), wk = 0.0032258 k( 34) = ( 0.3586956 -0.0000000 0.3586956), wk = 0.0032258 k( 35) = ( 0.3695652 -0.0000000 0.3695652), wk = 0.0032258 k( 36) = ( 0.3804348 -0.0000000 0.3804348), wk = 0.0032258 k( 37) = ( 0.3913044 -0.0000000 0.3913044), wk = 0.0032258 k( 38) = ( 0.4021739 -0.0000000 0.4021739), wk = 0.0032258 k( 39) = ( 0.4130435 -0.0000000 0.4130435), wk = 0.0032258 k( 40) = ( 0.4239130 -0.0000000 0.4239130), wk = 0.0032258 k( 41) = ( 0.4347826 -0.0000000 0.4347826), wk = 0.0032258 k( 42) = ( 0.4456522 -0.0000000 0.4456522), wk = 0.0032258 k( 43) = ( 0.4565217 0.0000000 0.4565217), wk = 0.0032258 k( 44) = ( 0.4673913 0.0000000 0.4673913), wk = 0.0032258 k( 45) = ( 0.4782609 -0.0000000 0.4782609), wk = 0.0032258 k( 46) = ( 0.4891304 -0.0000000 0.4891304), wk = 0.0032258 k( 47) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032258 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032258 k( 49) = ( 0.5000000 0.0108696 0.5108696), wk = 0.0032258 k( 50) = ( 0.5000000 0.0217391 0.5217391), wk = 0.0032258 k( 51) = ( 0.5000000 0.0326087 0.5326087), wk = 0.0032258 k( 52) = ( 0.5000000 0.0434783 0.5434783), wk = 0.0032258 k( 53) = ( 0.5000000 0.0543478 0.5543478), wk = 0.0032258 k( 54) = ( 0.5000000 0.0652174 0.5652174), wk = 0.0032258 k( 55) = ( 0.5000000 0.0760870 0.5760870), wk = 0.0032258 k( 56) = ( 0.5000000 0.0869565 0.5869565), wk = 0.0032258 k( 57) = ( 0.5000000 0.0978261 0.5978261), wk = 0.0032258 k( 58) = ( 0.5000000 0.1086956 0.6086956), wk = 0.0032258 k( 59) = ( 0.5000000 0.1195652 0.6195652), wk = 0.0032258 k( 60) = ( 0.5000000 0.1304348 0.6304348), wk = 0.0032258 k( 61) = ( 0.5000000 0.1413043 0.6413043), wk = 0.0032258 k( 62) = ( 0.5000000 0.1521739 0.6521739), wk = 0.0032258 k( 63) = ( 0.5000000 0.1630435 0.6630435), wk = 0.0032258 k( 64) = ( 0.5000000 0.1739130 0.6739130), wk = 0.0032258 k( 65) = ( 0.5000000 0.1847826 0.6847826), wk = 0.0032258 k( 66) = ( 0.5000000 0.1956522 0.6956522), wk = 0.0032258 k( 67) = ( 0.5000000 0.2065217 0.7065217), wk = 0.0032258 k( 68) = ( 0.5000000 0.2173913 0.7173913), wk = 0.0032258 k( 69) = ( 0.5000000 0.2282609 0.7282609), wk = 0.0032258 k( 70) = ( 0.5000000 0.2391304 0.7391304), wk = 0.0032258 k( 71) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032258 k( 72) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032258 k( 73) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0032258 k( 74) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0032258 k( 75) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0032258 k( 76) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0032258 k( 77) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0032258 k( 78) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0032258 k( 79) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0032258 k( 80) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0032258 k( 81) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0032258 k( 82) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0032258 k( 83) = ( 0.4191177 0.3308823 0.7500000), wk = 0.0032258 k( 84) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0032258 k( 85) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0032258 k( 86) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0032258 k( 87) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0032258 k( 88) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0032258 k( 89) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032258 k( 90) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032258 k( 91) = ( 0.3673469 0.3673469 0.7346939), wk = 0.0032258 k( 92) = ( 0.3596939 0.3596939 0.7193878), wk = 0.0032258 k( 93) = ( 0.3520408 0.3520408 0.7040816), wk = 0.0032258 k( 94) = ( 0.3443878 0.3443878 0.6887755), wk = 0.0032258 k( 95) = ( 0.3367347 0.3367347 0.6734694), wk = 0.0032258 k( 96) = ( 0.3290816 0.3290816 0.6581633), wk = 0.0032258 k( 97) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0032258 k( 98) = ( 0.3137755 0.3137755 0.6275510), wk = 0.0032258 k( 99) = ( 0.3061224 0.3061224 0.6122449), wk = 0.0032258 k( 100) = ( 0.2984694 0.2984694 0.5969388), wk = 0.0032258 k( 101) = ( 0.2908163 0.2908163 0.5816326), wk = 0.0032258 k( 102) = ( 0.2831633 0.2831633 0.5663265), wk = 0.0032258 k( 103) = ( 0.2755102 0.2755102 0.5510204), wk = 0.0032258 k( 104) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0032258 k( 105) = ( 0.2602041 0.2602041 0.5204082), wk = 0.0032258 k( 106) = ( 0.2525510 0.2525510 0.5051020), wk = 0.0032258 k( 107) = ( 0.2448980 0.2448980 0.4897959), wk = 0.0032258 k( 108) = ( 0.2372449 0.2372449 0.4744898), wk = 0.0032258 k( 109) = ( 0.2295918 0.2295918 0.4591837), wk = 0.0032258 k( 110) = ( 0.2219388 0.2219388 0.4438776), wk = 0.0032258 k( 111) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0032258 k( 112) = ( 0.2066327 0.2066327 0.4132653), wk = 0.0032258 k( 113) = ( 0.1989796 0.1989796 0.3979592), wk = 0.0032258 k( 114) = ( 0.1913265 0.1913265 0.3826531), wk = 0.0032258 k( 115) = ( 0.1836735 0.1836735 0.3673469), wk = 0.0032258 k( 116) = ( 0.1760204 0.1760204 0.3520408), wk = 0.0032258 k( 117) = ( 0.1683673 0.1683673 0.3367347), wk = 0.0032258 k( 118) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0032258 k( 119) = ( 0.1530612 0.1530612 0.3061224), wk = 0.0032258 k( 120) = ( 0.1454082 0.1454082 0.2908163), wk = 0.0032258 k( 121) = ( 0.1377551 0.1377551 0.2755102), wk = 0.0032258 k( 122) = ( 0.1301020 0.1301020 0.2602041), wk = 0.0032258 k( 123) = ( 0.1224490 0.1224490 0.2448980), wk = 0.0032258 k( 124) = ( 0.1147959 0.1147959 0.2295918), wk = 0.0032258 k( 125) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0032258 k( 126) = ( 0.0994898 0.0994898 0.1989796), wk = 0.0032258 k( 127) = ( 0.0918367 0.0918367 0.1836735), wk = 0.0032258 k( 128) = ( 0.0841837 0.0841837 0.1683673), wk = 0.0032258 k( 129) = ( 0.0765306 0.0765306 0.1530612), wk = 0.0032258 k( 130) = ( 0.0688775 0.0688775 0.1377551), wk = 0.0032258 k( 131) = ( 0.0612245 0.0612245 0.1224490), wk = 0.0032258 k( 132) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0032258 k( 133) = ( 0.0459184 0.0459184 0.0918367), wk = 0.0032258 k( 134) = ( 0.0382653 0.0382653 0.0765306), wk = 0.0032258 k( 135) = ( 0.0306122 0.0306122 0.0612245), wk = 0.0032258 k( 136) = ( 0.0229592 0.0229592 0.0459184), wk = 0.0032258 k( 137) = ( 0.0153061 0.0153061 0.0306122), wk = 0.0032258 k( 138) = ( 0.0076531 0.0076531 0.0153061), wk = 0.0032258 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 141) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0032258 k( 142) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0032258 k( 143) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0032258 k( 144) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0032258 k( 145) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032258 k( 146) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0032258 k( 147) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0032258 k( 148) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0032258 k( 149) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0032258 k( 150) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032258 k( 151) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0032258 k( 152) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0032258 k( 153) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0032258 k( 154) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0032258 k( 155) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032258 k( 156) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0032258 k( 157) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0032258 k( 158) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0032258 k( 159) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0032258 k( 160) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032258 k( 161) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0032258 k( 162) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0032258 k( 163) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0032258 k( 164) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0032258 k( 165) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032258 k( 166) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0032258 k( 167) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0032258 k( 168) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0032258 k( 169) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0032258 k( 170) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032258 k( 171) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0032258 k( 172) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0032258 k( 173) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0032258 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0032258 k( 175) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032258 k( 176) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0032258 k( 177) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0032258 k( 178) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0032258 k( 179) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0032258 k( 180) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 181) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 182) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0032258 k( 183) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0032258 k( 184) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0032258 k( 185) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0032258 k( 186) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0032258 k( 187) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0032258 k( 188) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0032258 k( 189) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0032258 k( 190) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0032258 k( 191) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0032258 k( 192) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0032258 k( 193) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0032258 k( 194) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0032258 k( 195) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0032258 k( 196) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0032258 k( 197) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0032258 k( 198) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0032258 k( 199) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0032258 k( 200) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0032258 k( 201) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0032258 k( 202) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0032258 k( 203) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0032258 k( 204) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0032258 k( 205) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0032258 k( 206) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0032258 k( 207) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0032258 k( 208) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0032258 k( 209) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0032258 k( 210) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032258 k( 211) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032258 k( 212) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0032258 k( 213) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0032258 k( 214) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0032258 k( 215) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0032258 k( 216) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0032258 k( 217) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0032258 k( 218) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0032258 k( 219) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0032258 k( 220) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0032258 k( 221) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0032258 k( 222) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0032258 k( 223) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0032258 k( 224) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0032258 k( 225) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0032258 k( 226) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0032258 k( 227) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0032258 k( 228) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032258 k( 229) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032258 k( 230) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0032258 k( 231) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0032258 k( 232) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0032258 k( 233) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0032258 k( 234) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0032258 k( 235) = ( 0.5000000 0.2954545 0.7045455), wk = 0.0032258 k( 236) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0032258 k( 237) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0032258 k( 238) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0032258 k( 239) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0032258 k( 240) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0032258 k( 241) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0032258 k( 242) = ( 0.5000000 0.3484849 0.6515152), wk = 0.0032258 k( 243) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0032258 k( 244) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0032258 k( 245) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0032258 k( 246) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0032258 k( 247) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0032258 k( 248) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0032258 k( 249) = ( 0.5000000 0.4015151 0.5984848), wk = 0.0032258 k( 250) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0032258 k( 251) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0032258 k( 252) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0032258 k( 253) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0032258 k( 254) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0032258 k( 255) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0032258 k( 256) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0032258 k( 257) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0032258 k( 258) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0032258 k( 259) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0032258 k( 260) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0032258 k( 261) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0032258 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 263) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 264) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0032258 k( 265) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0032258 k( 266) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0032258 k( 267) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0032258 k( 268) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0032258 k( 269) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0032258 k( 270) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0032258 k( 271) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0032258 k( 272) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0032258 k( 273) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0032258 k( 274) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0032258 k( 275) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0032258 k( 276) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0032258 k( 277) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0032258 k( 278) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0032258 k( 279) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0032258 k( 280) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0032258 k( 281) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0032258 k( 282) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0032258 k( 283) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0032258 k( 284) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0032258 k( 285) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0032258 k( 286) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0032258 k( 287) = ( 0.3965517 0.3965517 0.7068965), wk = 0.0032258 k( 288) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0032258 k( 289) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0032258 k( 290) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0032258 k( 291) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0032258 k( 292) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032258 k( 293) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032258 k( 294) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0032258 k( 295) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0032258 k( 296) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0032258 k( 297) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0032258 k( 298) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0032258 k( 299) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0032258 k( 300) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0032258 k( 301) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0032258 k( 302) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0032258 k( 303) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0032258 k( 304) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0032258 k( 305) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0032258 k( 306) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0032258 k( 307) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0032258 k( 308) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0032258 k( 309) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0032258 k( 310) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032258 Dense grid: 38421 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 25893 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 190, 24) NL pseudopotentials 0.07 Mb ( 95, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1065) G-vector shells 0.00 Mb ( 320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 190, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbBr.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 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 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.5 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 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.0 secs Computing kpt #: 10 total cpu time spent up to now is 4.2 secs Computing kpt #: 11 total cpu time spent up to now is 4.3 secs Computing kpt #: 12 total cpu time spent up to now is 4.5 secs Computing kpt #: 13 total cpu time spent up to now is 4.7 secs Computing kpt #: 14 total cpu time spent up to now is 4.8 secs Computing kpt #: 15 total cpu time spent up to now is 5.0 secs Computing kpt #: 16 total cpu time spent up to now is 5.2 secs Computing kpt #: 17 total cpu time spent up to now is 5.4 secs Computing kpt #: 18 total cpu time spent up to now is 5.5 secs Computing kpt #: 19 total cpu time spent up to now is 5.7 secs Computing kpt #: 20 total cpu time spent up to now is 5.9 secs Computing kpt #: 21 total cpu time spent up to now is 6.1 secs Computing kpt #: 22 total cpu time spent up to now is 6.3 secs Computing kpt #: 23 total cpu time spent up to now is 6.5 secs Computing kpt #: 24 total cpu time spent up to now is 6.7 secs Computing kpt #: 25 total cpu time spent up to now is 6.9 secs Computing kpt #: 26 total cpu time spent up to now is 7.1 secs Computing kpt #: 27 total cpu time spent up to now is 7.3 secs Computing kpt #: 28 total cpu time spent up to now is 7.6 secs Computing kpt #: 29 total cpu time spent up to now is 7.8 secs Computing kpt #: 30 total cpu time spent up to now is 8.0 secs Computing kpt #: 31 total cpu time spent up to now is 8.3 secs Computing kpt #: 32 total cpu time spent up to now is 8.5 secs Computing kpt #: 33 total cpu time spent up to now is 8.7 secs Computing kpt #: 34 total cpu time spent up to now is 8.9 secs Computing kpt #: 35 total cpu time spent up to now is 9.1 secs Computing kpt #: 36 total cpu time spent up to now is 9.3 secs Computing kpt #: 37 total cpu time spent up to now is 9.5 secs Computing kpt #: 38 total cpu time spent up to now is 9.7 secs Computing kpt #: 39 total cpu time spent up to now is 9.9 secs Computing kpt #: 40 total cpu time spent up to now is 10.2 secs Computing kpt #: 41 total cpu time spent up to now is 10.4 secs Computing kpt #: 42 total cpu time spent up to now is 10.6 secs Computing kpt #: 43 total cpu time spent up to now is 10.8 secs Computing kpt #: 44 total cpu time spent up to now is 11.0 secs Computing kpt #: 45 total cpu time spent up to now is 11.2 secs Computing kpt #: 46 total cpu time spent up to now is 11.4 secs Computing kpt #: 47 total cpu time spent up to now is 11.7 secs Computing kpt #: 48 total cpu time spent up to now is 11.9 secs Computing kpt #: 49 total cpu time spent up to now is 12.1 secs Computing kpt #: 50 total cpu time spent up to now is 12.3 secs Computing kpt #: 51 total cpu time spent up to now is 12.5 secs Computing kpt #: 52 total cpu time spent up to now is 12.8 secs Computing kpt #: 53 total cpu time spent up to now is 13.0 secs Computing kpt #: 54 total cpu time spent up to now is 15.0 secs Computing kpt #: 55 total cpu time spent up to now is 15.2 secs Computing kpt #: 56 total cpu time spent up to now is 15.4 secs Computing kpt #: 57 total cpu time spent up to now is 15.6 secs Computing kpt #: 58 total cpu time spent up to now is 15.7 secs Computing kpt #: 59 total cpu time spent up to now is 15.9 secs Computing kpt #: 60 total cpu time spent up to now is 16.1 secs Computing kpt #: 61 total cpu time spent up to now is 16.3 secs Computing kpt #: 62 total cpu time spent up to now is 16.5 secs Computing kpt #: 63 total cpu time spent up to now is 16.6 secs Computing kpt #: 64 total cpu time spent up to now is 16.8 secs Computing kpt #: 65 total cpu time spent up to now is 17.0 secs Computing kpt #: 66 total cpu time spent up to now is 17.2 secs Computing kpt #: 67 total cpu time spent up to now is 17.3 secs Computing kpt #: 68 total cpu time spent up to now is 17.5 secs Computing kpt #: 69 total cpu time spent up to now is 17.6 secs Computing kpt #: 70 total cpu time spent up to now is 17.8 secs Computing kpt #: 71 total cpu time spent up to now is 17.9 secs Computing kpt #: 72 total cpu time spent up to now is 18.1 secs Computing kpt #: 73 total cpu time spent up to now is 18.2 secs Computing kpt #: 74 total cpu time spent up to now is 18.4 secs Computing kpt #: 75 total cpu time spent up to now is 18.6 secs Computing kpt #: 76 total cpu time spent up to now is 18.7 secs Computing kpt #: 77 total cpu time spent up to now is 18.9 secs Computing kpt #: 78 total cpu time spent up to now is 19.0 secs Computing kpt #: 79 total cpu time spent up to now is 19.2 secs Computing kpt #: 80 total cpu time spent up to now is 19.4 secs Computing kpt #: 81 total cpu time spent up to now is 19.5 secs Computing kpt #: 82 total cpu time spent up to now is 19.7 secs Computing kpt #: 83 total cpu time spent up to now is 19.9 secs Computing kpt #: 84 total cpu time spent up to now is 20.0 secs Computing kpt #: 85 total cpu time spent up to now is 20.2 secs Computing kpt #: 86 total cpu time spent up to now is 20.4 secs Computing kpt #: 87 total cpu time spent up to now is 20.6 secs Computing kpt #: 88 total cpu time spent up to now is 20.7 secs Computing kpt #: 89 total cpu time spent up to now is 20.9 secs Computing kpt #: 90 total cpu time spent up to now is 21.0 secs Computing kpt #: 91 total cpu time spent up to now is 21.2 secs Computing kpt #: 92 total cpu time spent up to now is 21.4 secs Computing kpt #: 93 total cpu time spent up to now is 21.5 secs Computing kpt #: 94 total cpu time spent up to now is 21.7 secs Computing kpt #: 95 total cpu time spent up to now is 21.9 secs Computing kpt #: 96 total cpu time spent up to now is 22.0 secs Computing kpt #: 97 total cpu time spent up to now is 22.2 secs Computing kpt #: 98 total cpu time spent up to now is 22.4 secs Computing kpt #: 99 total cpu time spent up to now is 22.6 secs Computing kpt #: 100 total cpu time spent up to now is 22.8 secs Computing kpt #: 101 total cpu time spent up to now is 23.0 secs Computing kpt #: 102 total cpu time spent up to now is 23.2 secs Computing kpt #: 103 total cpu time spent up to now is 23.4 secs Computing kpt #: 104 total cpu time spent up to now is 23.6 secs Computing kpt #: 105 total cpu time spent up to now is 23.8 secs Computing kpt #: 106 total cpu time spent up to now is 24.0 secs Computing kpt #: 107 total cpu time spent up to now is 24.2 secs Computing kpt #: 108 total cpu time spent up to now is 24.4 secs Computing kpt #: 109 total cpu time spent up to now is 24.6 secs Computing kpt #: 110 total cpu time spent up to now is 24.8 secs Computing kpt #: 111 total cpu time spent up to now is 25.0 secs Computing kpt #: 112 total cpu time spent up to now is 25.2 secs Computing kpt #: 113 total cpu time spent up to now is 25.4 secs Computing kpt #: 114 total cpu time spent up to now is 25.7 secs Computing kpt #: 115 total cpu time spent up to now is 25.9 secs Computing kpt #: 116 total cpu time spent up to now is 26.1 secs Computing kpt #: 117 total cpu time spent up to now is 26.3 secs Computing kpt #: 118 total cpu time spent up to now is 26.5 secs Computing kpt #: 119 total cpu time spent up to now is 26.7 secs Computing kpt #: 120 total cpu time spent up to now is 26.9 secs Computing kpt #: 121 total cpu time spent up to now is 27.0 secs Computing kpt #: 122 total cpu time spent up to now is 27.2 secs Computing kpt #: 123 total cpu time spent up to now is 27.4 secs Computing kpt #: 124 total cpu time spent up to now is 27.6 secs Computing kpt #: 125 total cpu time spent up to now is 27.8 secs Computing kpt #: 126 total cpu time spent up to now is 27.9 secs Computing kpt #: 127 total cpu time spent up to now is 28.1 secs Computing kpt #: 128 total cpu time spent up to now is 28.3 secs Computing kpt #: 129 total cpu time spent up to now is 28.5 secs Computing kpt #: 130 total cpu time spent up to now is 28.6 secs Computing kpt #: 131 total cpu time spent up to now is 28.8 secs Computing kpt #: 132 total cpu time spent up to now is 29.0 secs Computing kpt #: 133 total cpu time spent up to now is 29.2 secs Computing kpt #: 134 total cpu time spent up to now is 29.3 secs Computing kpt #: 135 total cpu time spent up to now is 29.5 secs Computing kpt #: 136 total cpu time spent up to now is 29.7 secs Computing kpt #: 137 total cpu time spent up to now is 29.9 secs Computing kpt #: 138 total cpu time spent up to now is 30.0 secs Computing kpt #: 139 total cpu time spent up to now is 30.2 secs Computing kpt #: 140 total cpu time spent up to now is 30.4 secs Computing kpt #: 141 total cpu time spent up to now is 30.5 secs Computing kpt #: 142 total cpu time spent up to now is 30.7 secs Computing kpt #: 143 total cpu time spent up to now is 30.9 secs Computing kpt #: 144 total cpu time spent up to now is 31.0 secs Computing kpt #: 145 total cpu time spent up to now is 31.2 secs Computing kpt #: 146 total cpu time spent up to now is 31.4 secs Computing kpt #: 147 total cpu time spent up to now is 31.6 secs Computing kpt #: 148 total cpu time spent up to now is 31.7 secs Computing kpt #: 149 total cpu time spent up to now is 31.9 secs Computing kpt #: 150 total cpu time spent up to now is 32.1 secs Computing kpt #: 151 total cpu time spent up to now is 32.3 secs Computing kpt #: 152 total cpu time spent up to now is 32.5 secs Computing kpt #: 153 total cpu time spent up to now is 32.6 secs Computing kpt #: 154 total cpu time spent up to now is 32.8 secs Computing kpt #: 155 total cpu time spent up to now is 33.0 secs Computing kpt #: 156 total cpu time spent up to now is 33.2 secs Computing kpt #: 157 total cpu time spent up to now is 33.4 secs Computing kpt #: 158 total cpu time spent up to now is 33.5 secs Computing kpt #: 159 total cpu time spent up to now is 33.7 secs Computing kpt #: 160 total cpu time spent up to now is 33.9 secs Computing kpt #: 161 total cpu time spent up to now is 34.1 secs Computing kpt #: 162 total cpu time spent up to now is 34.3 secs Computing kpt #: 163 total cpu time spent up to now is 34.4 secs Computing kpt #: 164 total cpu time spent up to now is 34.6 secs Computing kpt #: 165 total cpu time spent up to now is 34.8 secs Computing kpt #: 166 total cpu time spent up to now is 35.0 secs Computing kpt #: 167 total cpu time spent up to now is 35.2 secs Computing kpt #: 168 total cpu time spent up to now is 35.4 secs Computing kpt #: 169 total cpu time spent up to now is 35.5 secs Computing kpt #: 170 total cpu time spent up to now is 35.7 secs Computing kpt #: 171 total cpu time spent up to now is 35.9 secs Computing kpt #: 172 total cpu time spent up to now is 36.1 secs Computing kpt #: 173 total cpu time spent up to now is 36.3 secs Computing kpt #: 174 total cpu time spent up to now is 36.5 secs Computing kpt #: 175 total cpu time spent up to now is 36.7 secs Computing kpt #: 176 total cpu time spent up to now is 36.9 secs Computing kpt #: 177 total cpu time spent up to now is 37.1 secs Computing kpt #: 178 total cpu time spent up to now is 37.3 secs Computing kpt #: 179 total cpu time spent up to now is 37.5 secs Computing kpt #: 180 total cpu time spent up to now is 37.7 secs Computing kpt #: 181 total cpu time spent up to now is 38.0 secs Computing kpt #: 182 total cpu time spent up to now is 38.2 secs Computing kpt #: 183 total cpu time spent up to now is 38.4 secs Computing kpt #: 184 total cpu time spent up to now is 38.6 secs Computing kpt #: 185 total cpu time spent up to now is 38.8 secs Computing kpt #: 186 total cpu time spent up to now is 39.0 secs Computing kpt #: 187 total cpu time spent up to now is 39.2 secs Computing kpt #: 188 total cpu time spent up to now is 39.4 secs Computing kpt #: 189 total cpu time spent up to now is 39.6 secs Computing kpt #: 190 total cpu time spent up to now is 39.8 secs Computing kpt #: 191 total cpu time spent up to now is 40.1 secs Computing kpt #: 192 total cpu time spent up to now is 40.3 secs Computing kpt #: 193 total cpu time spent up to now is 40.5 secs Computing kpt #: 194 total cpu time spent up to now is 40.7 secs Computing kpt #: 195 total cpu time spent up to now is 40.9 secs Computing kpt #: 196 total cpu time spent up to now is 41.1 secs Computing kpt #: 197 total cpu time spent up to now is 41.3 secs Computing kpt #: 198 total cpu time spent up to now is 41.5 secs Computing kpt #: 199 total cpu time spent up to now is 41.7 secs Computing kpt #: 200 total cpu time spent up to now is 41.8 secs Computing kpt #: 201 total cpu time spent up to now is 42.0 secs Computing kpt #: 202 total cpu time spent up to now is 42.2 secs Computing kpt #: 203 total cpu time spent up to now is 42.4 secs Computing kpt #: 204 total cpu time spent up to now is 42.5 secs Computing kpt #: 205 total cpu time spent up to now is 42.7 secs Computing kpt #: 206 total cpu time spent up to now is 42.9 secs Computing kpt #: 207 total cpu time spent up to now is 43.0 secs Computing kpt #: 208 total cpu time spent up to now is 43.2 secs Computing kpt #: 209 total cpu time spent up to now is 43.4 secs Computing kpt #: 210 total cpu time spent up to now is 43.5 secs Computing kpt #: 211 total cpu time spent up to now is 43.7 secs Computing kpt #: 212 total cpu time spent up to now is 43.9 secs Computing kpt #: 213 total cpu time spent up to now is 44.0 secs Computing kpt #: 214 total cpu time spent up to now is 44.2 secs Computing kpt #: 215 total cpu time spent up to now is 44.4 secs Computing kpt #: 216 total cpu time spent up to now is 44.6 secs Computing kpt #: 217 total cpu time spent up to now is 44.7 secs Computing kpt #: 218 total cpu time spent up to now is 44.9 secs Computing kpt #: 219 total cpu time spent up to now is 45.1 secs Computing kpt #: 220 total cpu time spent up to now is 45.2 secs Computing kpt #: 221 total cpu time spent up to now is 45.4 secs Computing kpt #: 222 total cpu time spent up to now is 45.6 secs Computing kpt #: 223 total cpu time spent up to now is 45.7 secs Computing kpt #: 224 total cpu time spent up to now is 45.9 secs Computing kpt #: 225 total cpu time spent up to now is 46.1 secs Computing kpt #: 226 total cpu time spent up to now is 46.2 secs Computing kpt #: 227 total cpu time spent up to now is 46.4 secs Computing kpt #: 228 total cpu time spent up to now is 46.5 secs Computing kpt #: 229 total cpu time spent up to now is 46.7 secs Computing kpt #: 230 total cpu time spent up to now is 46.8 secs Computing kpt #: 231 total cpu time spent up to now is 47.0 secs Computing kpt #: 232 total cpu time spent up to now is 47.2 secs Computing kpt #: 233 total cpu time spent up to now is 47.3 secs Computing kpt #: 234 total cpu time spent up to now is 47.5 secs Computing kpt #: 235 total cpu time spent up to now is 47.6 secs Computing kpt #: 236 total cpu time spent up to now is 47.8 secs Computing kpt #: 237 total cpu time spent up to now is 47.9 secs Computing kpt #: 238 total cpu time spent up to now is 48.1 secs Computing kpt #: 239 total cpu time spent up to now is 48.3 secs Computing kpt #: 240 total cpu time spent up to now is 48.5 secs Computing kpt #: 241 total cpu time spent up to now is 48.6 secs Computing kpt #: 242 total cpu time spent up to now is 48.8 secs Computing kpt #: 243 total cpu time spent up to now is 49.0 secs Computing kpt #: 244 total cpu time spent up to now is 49.1 secs Computing kpt #: 245 total cpu time spent up to now is 49.3 secs Computing kpt #: 246 total cpu time spent up to now is 49.5 secs Computing kpt #: 247 total cpu time spent up to now is 49.7 secs Computing kpt #: 248 total cpu time spent up to now is 49.9 secs Computing kpt #: 249 total cpu time spent up to now is 50.1 secs Computing kpt #: 250 total cpu time spent up to now is 50.3 secs Computing kpt #: 251 total cpu time spent up to now is 50.5 secs Computing kpt #: 252 total cpu time spent up to now is 50.7 secs Computing kpt #: 253 total cpu time spent up to now is 50.9 secs Computing kpt #: 254 total cpu time spent up to now is 51.1 secs Computing kpt #: 255 total cpu time spent up to now is 51.3 secs Computing kpt #: 256 total cpu time spent up to now is 51.5 secs Computing kpt #: 257 total cpu time spent up to now is 51.7 secs Computing kpt #: 258 total cpu time spent up to now is 51.9 secs Computing kpt #: 259 total cpu time spent up to now is 52.1 secs Computing kpt #: 260 total cpu time spent up to now is 52.3 secs Computing kpt #: 261 total cpu time spent up to now is 52.6 secs Computing kpt #: 262 total cpu time spent up to now is 52.8 secs Computing kpt #: 263 total cpu time spent up to now is 53.0 secs Computing kpt #: 264 total cpu time spent up to now is 53.2 secs Computing kpt #: 265 total cpu time spent up to now is 53.4 secs Computing kpt #: 266 total cpu time spent up to now is 53.6 secs Computing kpt #: 267 total cpu time spent up to now is 53.8 secs Computing kpt #: 268 total cpu time spent up to now is 54.0 secs Computing kpt #: 269 total cpu time spent up to now is 54.2 secs Computing kpt #: 270 total cpu time spent up to now is 54.5 secs Computing kpt #: 271 total cpu time spent up to now is 54.7 secs Computing kpt #: 272 total cpu time spent up to now is 54.9 secs Computing kpt #: 273 total cpu time spent up to now is 55.1 secs Computing kpt #: 274 total cpu time spent up to now is 55.4 secs Computing kpt #: 275 total cpu time spent up to now is 55.6 secs Computing kpt #: 276 total cpu time spent up to now is 55.8 secs Computing kpt #: 277 total cpu time spent up to now is 56.0 secs Computing kpt #: 278 total cpu time spent up to now is 56.2 secs Computing kpt #: 279 total cpu time spent up to now is 56.4 secs Computing kpt #: 280 total cpu time spent up to now is 56.6 secs Computing kpt #: 281 total cpu time spent up to now is 56.7 secs Computing kpt #: 282 total cpu time spent up to now is 56.9 secs Computing kpt #: 283 total cpu time spent up to now is 57.1 secs Computing kpt #: 284 total cpu time spent up to now is 57.3 secs Computing kpt #: 285 total cpu time spent up to now is 57.4 secs Computing kpt #: 286 total cpu time spent up to now is 57.6 secs Computing kpt #: 287 total cpu time spent up to now is 57.8 secs Computing kpt #: 288 total cpu time spent up to now is 57.9 secs Computing kpt #: 289 total cpu time spent up to now is 58.1 secs Computing kpt #: 290 total cpu time spent up to now is 58.3 secs Computing kpt #: 291 total cpu time spent up to now is 58.5 secs Computing kpt #: 292 total cpu time spent up to now is 58.6 secs Computing kpt #: 293 total cpu time spent up to now is 58.8 secs Computing kpt #: 294 total cpu time spent up to now is 59.0 secs Computing kpt #: 295 total cpu time spent up to now is 59.1 secs Computing kpt #: 296 total cpu time spent up to now is 59.3 secs Computing kpt #: 297 total cpu time spent up to now is 59.5 secs Computing kpt #: 298 total cpu time spent up to now is 59.7 secs Computing kpt #: 299 total cpu time spent up to now is 59.8 secs Computing kpt #: 300 total cpu time spent up to now is 60.0 secs Computing kpt #: 301 total cpu time spent up to now is 60.2 secs Computing kpt #: 302 total cpu time spent up to now is 60.4 secs Computing kpt #: 303 total cpu time spent up to now is 60.6 secs Computing kpt #: 304 total cpu time spent up to now is 60.8 secs Computing kpt #: 305 total cpu time spent up to now is 61.0 secs Computing kpt #: 306 total cpu time spent up to now is 61.3 secs Computing kpt #: 307 total cpu time spent up to now is 61.5 secs Computing kpt #: 308 total cpu time spent up to now is 61.7 secs Computing kpt #: 309 total cpu time spent up to now is 61.9 secs Computing kpt #: 310 total cpu time spent up to now is 62.1 secs ethr = 6.25E-08, avg # of iterations = 18.7 total cpu time spent up to now is 62.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -23.1501 -23.1501 -10.9180 -10.9180 -7.8265 -7.8265 -6.9494 -6.9494 -6.9494 -6.9494 0.9205 0.9205 1.4177 1.4177 1.4177 1.4177 5.6206 5.6206 8.5333 8.5333 8.5333 8.5333 8.5449 8.5449 k = 0.0109-0.0063 0.0089 ( 3275 PWs) bands (ev): -23.1501 -23.1501 -10.9181 -10.9181 -7.8265 -7.8265 -6.9494 -6.9494 -6.9492 -6.9492 0.9196 0.9196 1.4157 1.4157 1.4174 1.4174 5.6247 5.6247 8.5313 8.5313 8.5363 8.5363 8.5465 8.5465 k = 0.0217-0.0126 0.0177 ( 3267 PWs) bands (ev): -23.1501 -23.1501 -10.9183 -10.9183 -7.8264 -7.8264 -6.9497 -6.9497 -6.9489 -6.9489 0.9167 0.9167 1.4097 1.4097 1.4166 1.4166 5.6369 5.6369 8.5219 8.5219 8.5454 8.5454 8.5543 8.5543 k = 0.0326-0.0188 0.0266 ( 3263 PWs) bands (ev): -23.1500 -23.1500 -10.9186 -10.9186 -7.8263 -7.8263 -6.9501 -6.9501 -6.9484 -6.9484 0.9118 0.9118 1.3999 1.3999 1.4151 1.4151 5.6569 5.6569 8.5048 8.5048 8.5604 8.5604 8.5692 8.5692 k = 0.0435-0.0251 0.0355 ( 3239 PWs) bands (ev): -23.1499 -23.1499 -10.9190 -10.9190 -7.8261 -7.8261 -6.9508 -6.9508 -6.9476 -6.9476 0.9049 0.9049 1.3867 1.3867 1.4131 1.4131 5.6845 5.6845 8.4809 8.4809 8.5813 8.5813 8.5904 8.5904 k = 0.0543-0.0314 0.0444 ( 3235 PWs) bands (ev): -23.1497 -23.1497 -10.9196 -10.9196 -7.8259 -7.8259 -6.9515 -6.9515 -6.9467 -6.9467 0.8959 0.8959 1.3706 1.3706 1.4106 1.4106 5.7192 5.7192 8.4509 8.4509 8.6082 8.6082 8.6178 8.6178 k = 0.0652-0.0377 0.0532 ( 3235 PWs) bands (ev): -23.1496 -23.1496 -10.9203 -10.9203 -7.8257 -7.8257 -6.9525 -6.9525 -6.9457 -6.9457 0.8849 0.8849 1.3522 1.3522 1.4076 1.4076 5.7606 5.7606 8.4154 8.4154 8.6409 8.6409 8.6512 8.6512 k = 0.0761-0.0439 0.0621 ( 3239 PWs) bands (ev): -23.1494 -23.1494 -10.9210 -10.9210 -7.8255 -7.8255 -6.9536 -6.9536 -6.9447 -6.9447 0.8717 0.8717 1.3321 1.3321 1.4041 1.4041 5.8080 5.8080 8.3750 8.3750 8.6794 8.6794 8.6906 8.6906 k = 0.0870-0.0502 0.0710 ( 3239 PWs) bands (ev): -23.1492 -23.1492 -10.9217 -10.9217 -7.8254 -7.8254 -6.9549 -6.9549 -6.9436 -6.9436 0.8565 0.8565 1.3109 1.3109 1.4001 1.4001 5.8609 5.8609 8.3304 8.3304 8.7236 8.7236 8.7359 8.7359 k = 0.0978-0.0565 0.0799 ( 3243 PWs) bands (ev): -23.1490 -23.1490 -10.9225 -10.9225 -7.8253 -7.8253 -6.9563 -6.9563 -6.9425 -6.9425 0.8392 0.8392 1.2892 1.2892 1.3958 1.3958 5.9186 5.9186 8.2822 8.2822 8.7735 8.7735 8.7868 8.7868 k = 0.1087-0.0628 0.0887 ( 3243 PWs) bands (ev): -23.1487 -23.1487 -10.9233 -10.9233 -7.8254 -7.8254 -6.9579 -6.9579 -6.9415 -6.9415 0.8200 0.8200 1.2676 1.2676 1.3911 1.3911 5.9806 5.9806 8.2310 8.2310 8.8290 8.8290 8.8435 8.8435 k = 0.1196-0.0690 0.0976 ( 3235 PWs) bands (ev): -23.1484 -23.1484 -10.9240 -10.9240 -7.8255 -7.8255 -6.9596 -6.9596 -6.9407 -6.9407 0.7991 0.7991 1.2465 1.2465 1.3860 1.3860 6.0463 6.0463 8.1775 8.1775 8.8899 8.8899 8.9058 8.9058 k = 0.1304-0.0753 0.1065 ( 3247 PWs) bands (ev): -23.1481 -23.1481 -10.9247 -10.9247 -7.8258 -7.8258 -6.9614 -6.9614 -6.9401 -6.9401 0.7768 0.7768 1.2262 1.2262 1.3807 1.3807 6.1151 6.1151 8.1221 8.1221 8.9561 8.9561 8.9735 8.9735 k = 0.1413-0.0816 0.1154 ( 3243 PWs) bands (ev): -23.1478 -23.1478 -10.9252 -10.9252 -7.8263 -7.8263 -6.9634 -6.9634 -6.9398 -6.9398 0.7535 0.7535 1.2071 1.2071 1.3752 1.3752 6.1866 6.1866 8.0653 8.0653 9.0276 9.0276 9.0465 9.0465 k = 0.1522-0.0879 0.1242 ( 3251 PWs) bands (ev): -23.1475 -23.1475 -10.9257 -10.9257 -7.8269 -7.8269 -6.9655 -6.9655 -6.9398 -6.9398 0.7295 0.7295 1.1891 1.1891 1.3695 1.3695 6.2604 6.2604 8.0076 8.0076 9.1042 9.1042 9.1246 9.1246 k = 0.1630-0.0941 0.1331 ( 3251 PWs) bands (ev): -23.1471 -23.1471 -10.9259 -10.9259 -7.8277 -7.8277 -6.9677 -6.9677 -6.9403 -6.9403 0.7054 0.7054 1.1725 1.1725 1.3637 1.3637 6.3359 6.3359 7.9493 7.9493 9.1857 9.1857 9.2079 9.2079 k = 0.1739-0.1004 0.1420 ( 3251 PWs) bands (ev): -23.1467 -23.1467 -10.9260 -10.9260 -7.8288 -7.8288 -6.9700 -6.9700 -6.9412 -6.9412 0.6816 0.6816 1.1571 1.1571 1.3578 1.3578 6.4130 6.4130 7.8909 7.8909 9.2720 9.2720 9.2960 9.2960 k = 0.1848-0.1067 0.1509 ( 3243 PWs) bands (ev): -23.1464 -23.1464 -10.9259 -10.9259 -7.8301 -7.8301 -6.9723 -6.9723 -6.9427 -6.9427 0.6586 0.6586 1.1429 1.1429 1.3519 1.3519 6.4913 6.4913 7.8327 7.8327 9.3630 9.3630 9.3888 9.3888 k = 0.1957-0.1130 0.1597 ( 3243 PWs) bands (ev): -23.1460 -23.1460 -10.9256 -10.9256 -7.8317 -7.8317 -6.9748 -6.9748 -6.9447 -6.9447 0.6368 0.6368 1.1299 1.1299 1.3459 1.3459 6.5707 6.5707 7.7748 7.7748 9.4585 9.4585 9.4861 9.4861 k = 0.2065-0.1192 0.1686 ( 3243 PWs) bands (ev): -23.1456 -23.1456 -10.9250 -10.9250 -7.8336 -7.8336 -6.9773 -6.9773 -6.9474 -6.9474 0.6165 0.6165 1.1180 1.1180 1.3400 1.3400 6.6508 6.6508 7.7177 7.7177 9.5583 9.5583 9.5877 9.5877 k = 0.2174-0.1255 0.1775 ( 3227 PWs) bands (ev): -23.1452 -23.1452 -10.9242 -10.9242 -7.8357 -7.8357 -6.9798 -6.9798 -6.9507 -6.9507 0.5982 0.5982 1.1070 1.1070 1.3342 1.3342 6.7315 6.7315 7.6614 7.6614 9.6622 9.6622 9.6934 9.6934 k = 0.2283-0.1318 0.1864 ( 3223 PWs) bands (ev): -23.1447 -23.1447 -10.9231 -10.9231 -7.8381 -7.8381 -6.9824 -6.9824 -6.9546 -6.9546 0.5820 0.5820 1.0970 1.0970 1.3285 1.3285 6.8127 6.8127 7.6063 7.6063 9.7700 9.7700 9.7982 9.7982 k = 0.2391-0.1381 0.1952 ( 3235 PWs) bands (ev): -23.1443 -23.1443 -10.9218 -10.9218 -7.8407 -7.8407 -6.9851 -6.9851 -6.9592 -6.9592 0.5681 0.5681 1.0879 1.0879 1.3229 1.3229 6.8944 6.8944 7.5524 7.5524 9.8405 9.8405 9.8815 9.8815 k = 0.2500-0.1443 0.2041 ( 3263 PWs) bands (ev): -23.1439 -23.1439 -10.9202 -10.9202 -7.8437 -7.8437 -6.9877 -6.9877 -6.9645 -6.9645 0.5567 0.5567 1.0796 1.0796 1.3175 1.3175 6.9762 6.9762 7.4999 7.4999 9.8748 9.8748 9.9964 9.9964 k = 0.2609-0.1506 0.2130 ( 3255 PWs) bands (ev): -23.1435 -23.1435 -10.9183 -10.9183 -7.8469 -7.8469 -6.9903 -6.9903 -6.9703 -6.9703 0.5478 0.5478 1.0721 1.0721 1.3123 1.3123 7.0582 7.0582 7.4489 7.4489 9.9096 9.9096 10.1144 10.1144 k = 0.2717-0.1569 0.2219 ( 3255 PWs) bands (ev): -23.1431 -23.1431 -10.9162 -10.9162 -7.8503 -7.8503 -6.9930 -6.9930 -6.9767 -6.9767 0.5415 0.5415 1.0654 1.0654 1.3073 1.3073 7.1403 7.1403 7.3997 7.3997 9.9448 9.9448 10.2353 10.2353 k = 0.2826-0.1632 0.2307 ( 3255 PWs) bands (ev): -23.1427 -23.1427 -10.9138 -10.9138 -7.8540 -7.8540 -6.9956 -6.9956 -6.9837 -6.9837 0.5377 0.5377 1.0594 1.0594 1.3025 1.3025 7.2224 7.2224 7.3522 7.3522 9.9803 9.9803 10.3586 10.3586 k = 0.2935-0.1694 0.2396 ( 3266 PWs) bands (ev): -23.1423 -23.1423 -10.9112 -10.9112 -7.8579 -7.8579 -6.9981 -6.9981 -6.9911 -6.9911 0.5363 0.5363 1.0541 1.0541 1.2980 1.2980 7.3043 7.3043 7.3066 7.3066 10.0160 10.0160 10.4841 10.4841 k = 0.3043-0.1757 0.2485 ( 3254 PWs) bands (ev): -23.1419 -23.1419 -10.9084 -10.9084 -7.8620 -7.8620 -7.0007 -7.0007 -6.9989 -6.9989 0.5372 0.5372 1.0495 1.0495 1.2937 1.2937 7.2630 7.2630 7.3858 7.3858 10.0516 10.0516 10.6111 10.6111 k = 0.3152-0.1820 0.2574 ( 3254 PWs) bands (ev): -23.1415 -23.1415 -10.9054 -10.9054 -7.8663 -7.8663 -7.0070 -7.0070 -7.0031 -7.0031 0.5402 0.5402 1.0456 1.0456 1.2897 1.2897 7.2213 7.2213 7.4670 7.4670 10.0871 10.0871 10.7391 10.7391 k = 0.3261-0.1883 0.2662 ( 3254 PWs) bands (ev): -23.1412 -23.1412 -10.9023 -10.9023 -7.8707 -7.8707 -7.0154 -7.0154 -7.0055 -7.0055 0.5451 0.5451 1.0424 1.0424 1.2859 1.2859 7.1818 7.1818 7.5474 7.5474 10.1222 10.1222 10.8675 10.8675 k = 0.3370-0.1945 0.2751 ( 3238 PWs) bands (ev): -23.1408 -23.1408 -10.8990 -10.8990 -7.8752 -7.8752 -7.0239 -7.0239 -7.0079 -7.0079 0.5517 0.5517 1.0398 1.0398 1.2824 1.2824 7.1444 7.1444 7.6269 7.6269 10.1567 10.1567 10.9357 10.9357 k = 0.3478-0.2008 0.2840 ( 3238 PWs) bands (ev): -23.1405 -23.1405 -10.8957 -10.8957 -7.8797 -7.8797 -7.0324 -7.0324 -7.0101 -7.0101 0.5596 0.5596 1.0379 1.0379 1.2791 1.2791 7.1093 7.1093 7.7053 7.7053 10.1904 10.1904 10.8927 10.8927 k = 0.3587-0.2071 0.2929 ( 3250 PWs) bands (ev): -23.1402 -23.1402 -10.8924 -10.8924 -7.8843 -7.8843 -7.0408 -7.0408 -7.0122 -7.0122 0.5686 0.5686 1.0365 1.0365 1.2762 1.2762 7.0764 7.0764 7.7821 7.7821 10.2232 10.2232 10.8426 10.8426 k = 0.3696-0.2134 0.3017 ( 3250 PWs) bands (ev): -23.1399 -23.1399 -10.8890 -10.8890 -7.8888 -7.8888 -7.0491 -7.0491 -7.0142 -7.0142 0.5783 0.5783 1.0358 1.0358 1.2734 1.2734 7.0458 7.0458 7.8570 7.8570 10.2547 10.2547 10.7881 10.7881 k = 0.3804-0.2196 0.3106 ( 3250 PWs) bands (ev): -23.1396 -23.1396 -10.8857 -10.8857 -7.8932 -7.8932 -7.0571 -7.0571 -7.0161 -7.0161 0.5886 0.5886 1.0356 1.0356 1.2710 1.2710 7.0175 7.0175 7.9295 7.9295 10.2848 10.2848 10.7320 10.7320 k = 0.3913-0.2259 0.3195 ( 3250 PWs) bands (ev): -23.1393 -23.1393 -10.8825 -10.8825 -7.8975 -7.8975 -7.0647 -7.0647 -7.0178 -7.0178 0.5990 0.5990 1.0359 1.0359 1.2688 1.2688 6.9916 6.9916 7.9991 7.9991 10.3133 10.3133 10.6765 10.6765 k = 0.4022-0.2322 0.3284 ( 3250 PWs) bands (ev): -23.1391 -23.1391 -10.8795 -10.8795 -7.9016 -7.9016 -7.0719 -7.0719 -7.0195 -7.0195 0.6093 0.6093 1.0366 1.0366 1.2668 1.2668 6.9680 6.9680 8.0652 8.0652 10.3399 10.3399 10.6240 10.6240 k = 0.4130-0.2385 0.3372 ( 3254 PWs) bands (ev): -23.1389 -23.1389 -10.8766 -10.8766 -7.9055 -7.9055 -7.0786 -7.0786 -7.0209 -7.0209 0.6192 0.6192 1.0377 1.0377 1.2650 1.2650 6.9469 6.9469 8.1270 8.1270 10.3644 10.3644 10.5766 10.5766 k = 0.4239-0.2447 0.3461 ( 3262 PWs) bands (ev): -23.1387 -23.1387 -10.8740 -10.8740 -7.9090 -7.9090 -7.0847 -7.0847 -7.0222 -7.0222 0.6284 0.6284 1.0390 1.0390 1.2635 1.2635 6.9282 6.9282 8.1840 8.1840 10.3866 10.3866 10.5358 10.5358 k = 0.4348-0.2510 0.3550 ( 3270 PWs) bands (ev): -23.1385 -23.1385 -10.8716 -10.8716 -7.9122 -7.9122 -7.0901 -7.0901 -7.0234 -7.0234 0.6368 0.6368 1.0405 1.0405 1.2622 1.2622 6.9120 6.9120 8.2353 8.2353 10.4063 10.4063 10.5029 10.5029 k = 0.4457-0.2573 0.3639 ( 3262 PWs) bands (ev): -23.1384 -23.1384 -10.8695 -10.8695 -7.9150 -7.9150 -7.0948 -7.0948 -7.0244 -7.0244 0.6442 0.6442 1.0421 1.0421 1.2611 1.2611 6.8982 6.8982 8.2803 8.2803 10.4234 10.4234 10.4787 10.4787 k = 0.4565-0.2636 0.3727 ( 3262 PWs) bands (ev): -23.1382 -23.1382 -10.8678 -10.8678 -7.9173 -7.9173 -7.0987 -7.0987 -7.0252 -7.0252 0.6504 0.6504 1.0435 1.0435 1.2602 1.2602 6.8870 6.8870 8.3181 8.3181 10.4375 10.4375 10.4633 10.4633 k = 0.4674-0.2698 0.3816 ( 3262 PWs) bands (ev): -23.1381 -23.1381 -10.8664 -10.8664 -7.9192 -7.9192 -7.1018 -7.1018 -7.0258 -7.0258 0.6554 0.6554 1.0448 1.0448 1.2595 1.2595 6.8782 6.8782 8.3483 8.3483 10.4487 10.4487 10.4562 10.4562 k = 0.4783-0.2761 0.3905 ( 3258 PWs) bands (ev): -23.1381 -23.1381 -10.8654 -10.8654 -7.9206 -7.9206 -7.1040 -7.1040 -7.0263 -7.0263 0.6590 0.6590 1.0458 1.0458 1.2591 1.2591 6.8719 6.8719 8.3702 8.3702 10.4556 10.4556 10.4567 10.4567 k = 0.4891-0.2824 0.3994 ( 3250 PWs) bands (ev): -23.1380 -23.1380 -10.8648 -10.8648 -7.9214 -7.9214 -7.1053 -7.1053 -7.0265 -7.0265 0.6611 0.6611 1.0464 1.0464 1.2588 1.2588 6.8682 6.8682 8.3835 8.3835 10.4581 10.4581 10.4616 10.4616 k = 0.5000-0.2887 0.4082 ( 3250 PWs) bands (ev): -23.1380 -23.1380 -10.8646 -10.8646 -7.9216 -7.9216 -7.1058 -7.1058 -7.0266 -7.0266 0.6619 0.6619 1.0466 1.0466 1.2587 1.2587 6.8669 6.8669 8.3880 8.3880 10.4597 10.4597 10.4632 10.4632 k = 0.5000-0.2887 0.4082 ( 3250 PWs) bands (ev): -23.1380 -23.1380 -10.8646 -10.8646 -7.9216 -7.9216 -7.1058 -7.1058 -7.0266 -7.0266 0.6619 0.6619 1.0466 1.0466 1.2587 1.2587 6.8669 6.8669 8.3880 8.3880 10.4597 10.4597 10.4632 10.4632 k = 0.5000-0.2761 0.4171 ( 3254 PWs) bands (ev): -23.1380 -23.1380 -10.8647 -10.8647 -7.9215 -7.9215 -7.1056 -7.1056 -7.0265 -7.0265 0.6617 0.6617 1.0460 1.0460 1.2575 1.2575 6.8701 6.8701 8.3922 8.3922 10.4520 10.4520 10.4665 10.4665 k = 0.5000-0.2636 0.4260 ( 3262 PWs) bands (ev): -23.1380 -23.1380 -10.8651 -10.8651 -7.9211 -7.9211 -7.1052 -7.1052 -7.0260 -7.0260 0.6612 0.6612 1.0441 1.0441 1.2541 1.2541 6.8795 6.8795 8.4046 8.4046 10.4300 10.4300 10.4757 10.4757 k = 0.5000-0.2510 0.4349 ( 3266 PWs) bands (ev): -23.1380 -23.1380 -10.8658 -10.8658 -7.9205 -7.9205 -7.1045 -7.1045 -7.0253 -7.0253 0.6603 0.6603 1.0411 1.0411 1.2484 1.2484 6.8953 6.8953 8.4252 8.4252 10.3940 10.3940 10.4910 10.4910 k = 0.5000-0.2385 0.4437 ( 3270 PWs) bands (ev): -23.1380 -23.1380 -10.8667 -10.8667 -7.9196 -7.9196 -7.1036 -7.1036 -7.0243 -7.0243 0.6590 0.6590 1.0369 1.0369 1.2408 1.2408 6.9172 6.9172 8.4536 8.4536 10.3451 10.3451 10.5126 10.5126 k = 0.5000-0.2259 0.4526 ( 3266 PWs) bands (ev): -23.1380 -23.1380 -10.8678 -10.8678 -7.9185 -7.9185 -7.1025 -7.1025 -7.0229 -7.0229 0.6573 0.6573 1.0317 1.0317 1.2313 1.2313 6.9453 6.9453 8.4893 8.4893 10.2843 10.2843 10.5404 10.5404 k = 0.5000-0.2134 0.4615 ( 3258 PWs) bands (ev): -23.1380 -23.1380 -10.8691 -10.8691 -7.9172 -7.9172 -7.1012 -7.1012 -7.0212 -7.0212 0.6551 0.6551 1.0257 1.0257 1.2203 1.2203 6.9795 6.9795 8.5318 8.5318 10.2130 10.2130 10.5740 10.5740 k = 0.5000-0.2008 0.4704 ( 3250 PWs) bands (ev): -23.1380 -23.1380 -10.8706 -10.8706 -7.9157 -7.9157 -7.0999 -7.0999 -7.0192 -7.0192 0.6523 0.6523 1.0190 1.0190 1.2081 1.2081 7.0197 7.0197 8.5805 8.5805 10.1325 10.1325 10.5747 10.5747 k = 0.5000-0.1883 0.4792 ( 3246 PWs) bands (ev): -23.1380 -23.1380 -10.8723 -10.8723 -7.9141 -7.9141 -7.0985 -7.0985 -7.0169 -7.0169 0.6490 0.6490 1.0118 1.0118 1.1949 1.1949 7.0657 7.0657 8.6348 8.6348 10.0438 10.0438 10.5408 10.5408 k = 0.5000-0.1757 0.4881 ( 3250 PWs) bands (ev): -23.1380 -23.1380 -10.8740 -10.8740 -7.9124 -7.9124 -7.0971 -7.0971 -7.0143 -7.0143 0.6449 0.6449 1.0043 1.0043 1.1809 1.1809 7.1175 7.1175 8.6937 8.6937 9.9483 9.9483 10.5028 10.5028 k = 0.5000-0.1632 0.4970 ( 3244 PWs) bands (ev): -23.1380 -23.1380 -10.8759 -10.8759 -7.9106 -7.9106 -7.0957 -7.0957 -7.0114 -7.0114 0.6402 0.6402 0.9969 0.9969 1.1666 1.1666 7.1748 7.1748 8.7565 8.7565 9.8469 9.8469 10.4615 10.4615 k = 0.5000-0.1506 0.5059 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8778 -10.8778 -7.9088 -7.9088 -7.0945 -7.0945 -7.0083 -7.0083 0.6348 0.6348 0.9898 0.9898 1.1521 1.1521 7.2375 7.2375 8.8225 8.8225 9.7407 9.7407 10.4174 10.4174 k = 0.5000-0.1381 0.5147 ( 3240 PWs) bands (ev): -23.1379 -23.1379 -10.8797 -10.8797 -7.9070 -7.9070 -7.0934 -7.0934 -7.0050 -7.0050 0.6287 0.6287 0.9833 0.9833 1.1376 1.1376 7.3054 7.3054 8.8906 8.8906 9.6305 9.6305 10.3708 10.3708 k = 0.5000-0.1255 0.5236 ( 3242 PWs) bands (ev): -23.1379 -23.1379 -10.8816 -10.8816 -7.9052 -7.9052 -7.0923 -7.0923 -7.0016 -7.0016 0.6220 0.6220 0.9776 0.9776 1.1233 1.1233 7.3784 7.3784 8.9602 8.9602 9.5171 9.5171 10.3222 10.3222 k = 0.5000-0.1130 0.5325 ( 3238 PWs) bands (ev): -23.1379 -23.1379 -10.8835 -10.8835 -7.9035 -7.9035 -7.0914 -7.0914 -6.9982 -6.9982 0.6148 0.6148 0.9730 0.9730 1.1094 1.1094 7.4563 7.4563 9.0303 9.0303 9.4016 9.4016 10.2717 10.2717 k = 0.5000-0.1004 0.5414 ( 3244 PWs) bands (ev): -23.1379 -23.1379 -10.8852 -10.8852 -7.9018 -7.9018 -7.0907 -7.0907 -6.9949 -6.9949 0.6075 0.6075 0.9694 0.9694 1.0959 1.0959 7.5388 7.5388 9.0993 9.0993 9.2852 9.2852 10.2199 10.2199 k = 0.5000-0.0879 0.5502 ( 3244 PWs) bands (ev): -23.1379 -23.1379 -10.8868 -10.8868 -7.9003 -7.9003 -7.0900 -7.0900 -6.9917 -6.9917 0.6001 0.6001 0.9671 0.9671 1.0831 1.0831 7.6258 7.6258 9.1445 9.1445 9.1909 9.1909 10.1672 10.1672 k = 0.5000-0.0753 0.5591 ( 3236 PWs) bands (ev): -23.1379 -23.1379 -10.8883 -10.8883 -7.8990 -7.8990 -7.0895 -7.0895 -6.9887 -6.9887 0.5929 0.5929 0.9660 0.9660 1.0710 1.0710 7.7170 7.7170 9.0412 9.0412 9.2429 9.2429 10.1140 10.1140 k = 0.5000-0.0628 0.5680 ( 3244 PWs) bands (ev): -23.1379 -23.1379 -10.8896 -10.8896 -7.8978 -7.8978 -7.0891 -7.0891 -6.9861 -6.9861 0.5863 0.5863 0.9660 0.9660 1.0598 1.0598 7.8121 7.8121 8.9228 8.9228 9.3076 9.3076 10.0610 10.0610 k = 0.5000-0.0502 0.5769 ( 3242 PWs) bands (ev): -23.1379 -23.1379 -10.8907 -10.8907 -7.8968 -7.8968 -7.0887 -7.0887 -6.9838 -6.9838 0.5805 0.5805 0.9669 0.9669 1.0497 1.0497 7.9110 7.9110 8.8039 8.8039 9.3696 9.3696 10.0093 10.0093 k = 0.5000-0.0377 0.5857 ( 3242 PWs) bands (ev): -23.1379 -23.1379 -10.8916 -10.8916 -7.8960 -7.8960 -7.0885 -7.0885 -6.9820 -6.9820 0.5757 0.5757 0.9685 0.9685 1.0410 1.0410 8.0133 8.0133 8.6858 8.6858 9.4264 9.4264 9.9606 9.9606 k = 0.5000-0.0251 0.5946 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8922 -10.8922 -7.8954 -7.8954 -7.0883 -7.0883 -6.9806 -6.9806 0.5721 0.5721 0.9703 0.9703 1.0341 1.0341 8.1187 8.1187 8.5689 8.5689 9.4746 9.4746 9.9183 9.9183 k = 0.5000-0.0126 0.6035 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8926 -10.8926 -7.8950 -7.8950 -7.0882 -7.0882 -6.9798 -6.9798 0.5699 0.5699 0.9717 0.9717 1.0296 1.0296 8.2267 8.2267 8.4541 8.4541 9.5088 9.5088 9.8877 9.8877 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8927 -10.8927 -7.8949 -7.8949 -7.0881 -7.0881 -6.9795 -6.9795 0.5691 0.5691 0.9723 0.9723 1.0280 1.0280 8.3219 8.3219 8.3565 8.3565 9.5215 9.5215 9.8762 9.8762 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8927 -10.8927 -7.8949 -7.8949 -7.0881 -7.0881 -6.9795 -6.9795 0.5691 0.5691 0.9723 0.9723 1.0280 1.0280 8.3219 8.3219 8.3565 8.3565 9.5215 9.5215 9.8762 9.8762 k = 0.4926 0.0127 0.6124 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8927 -10.8927 -7.8949 -7.8949 -7.0880 -7.0880 -6.9796 -6.9796 0.5691 0.5691 0.9715 0.9715 1.0290 1.0290 8.2621 8.2621 8.4180 8.4180 9.5170 9.5170 9.8819 9.8819 k = 0.4853 0.0255 0.6124 ( 3253 PWs) bands (ev): -23.1379 -23.1379 -10.8928 -10.8928 -7.8948 -7.8948 -7.0876 -7.0876 -6.9799 -6.9799 0.5691 0.5691 0.9693 0.9693 1.0318 1.0318 8.1900 8.1900 8.4954 8.4954 9.5058 9.5058 9.8968 9.8968 k = 0.4779 0.0382 0.6124 ( 3245 PWs) bands (ev): -23.1379 -23.1379 -10.8928 -10.8928 -7.8946 -7.8946 -7.0870 -7.0870 -6.9803 -6.9803 0.5692 0.5692 0.9662 0.9662 1.0359 1.0359 8.1201 8.1201 8.5745 8.5745 9.4907 9.4907 9.9172 9.9172 k = 0.4706 0.0509 0.6124 ( 3236 PWs) bands (ev): -23.1379 -23.1379 -10.8929 -10.8929 -7.8943 -7.8943 -7.0861 -7.0861 -6.9809 -6.9809 0.5693 0.5693 0.9626 0.9626 1.0407 1.0407 8.0532 8.0532 8.6545 8.6545 9.4745 9.4745 9.9403 9.9403 k = 0.4632 0.0637 0.6124 ( 3234 PWs) bands (ev): -23.1379 -23.1379 -10.8930 -10.8930 -7.8941 -7.8941 -7.0851 -7.0851 -6.9817 -6.9817 0.5695 0.5695 0.9587 0.9587 1.0459 1.0459 7.9899 7.9899 8.7350 8.7350 9.4585 9.4585 9.9642 9.9642 k = 0.4559 0.0764 0.6124 ( 3234 PWs) bands (ev): -23.1380 -23.1380 -10.8932 -10.8932 -7.8938 -7.8938 -7.0838 -7.0838 -6.9827 -6.9827 0.5697 0.5697 0.9549 0.9549 1.0513 1.0513 7.9306 7.9306 8.8153 8.8153 9.4439 9.4439 9.9876 9.9876 k = 0.4485 0.0891 0.6124 ( 3234 PWs) bands (ev): -23.1380 -23.1380 -10.8933 -10.8933 -7.8934 -7.8934 -7.0825 -7.0825 -6.9837 -6.9837 0.5699 0.5699 0.9512 0.9512 1.0566 1.0566 7.8754 7.8754 8.8949 8.8949 9.4312 9.4312 10.0099 10.0099 k = 0.4412 0.1019 0.6124 ( 3236 PWs) bands (ev): -23.1380 -23.1380 -10.8934 -10.8934 -7.8931 -7.8931 -7.0810 -7.0810 -6.9849 -6.9849 0.5701 0.5701 0.9478 0.9478 1.0616 1.0616 7.8248 7.8248 8.9730 8.9730 9.4205 9.4205 10.0305 10.0305 k = 0.4338 0.1146 0.6124 ( 3242 PWs) bands (ev): -23.1380 -23.1380 -10.8936 -10.8936 -7.8928 -7.8928 -7.0795 -7.0795 -6.9861 -6.9861 0.5704 0.5704 0.9446 0.9446 1.0664 1.0664 7.7789 7.7789 9.0487 9.0487 9.4120 9.4120 10.0492 10.0492 k = 0.4265 0.1274 0.6124 ( 3244 PWs) bands (ev): -23.1381 -23.1381 -10.8937 -10.8937 -7.8924 -7.8924 -7.0780 -7.0780 -6.9873 -6.9873 0.5707 0.5707 0.9417 0.9417 1.0707 1.0707 7.7379 7.7379 9.1207 9.1207 9.4057 9.4057 10.0658 10.0658 k = 0.4191 0.1401 0.6124 ( 3242 PWs) bands (ev): -23.1381 -23.1381 -10.8938 -10.8938 -7.8921 -7.8921 -7.0765 -7.0765 -6.9886 -6.9886 0.5709 0.5709 0.9392 0.9392 1.0746 1.0746 7.7021 7.7021 9.1877 9.1877 9.4017 9.4017 10.0802 10.0802 k = 0.4118 0.1528 0.6124 ( 3241 PWs) bands (ev): -23.1381 -23.1381 -10.8939 -10.8939 -7.8919 -7.8919 -7.0751 -7.0751 -6.9897 -6.9897 0.5712 0.5712 0.9371 0.9371 1.0780 1.0780 7.6715 7.6715 9.2475 9.2475 9.4002 9.4002 10.0924 10.0924 k = 0.4044 0.1656 0.6124 ( 3236 PWs) bands (ev): -23.1381 -23.1381 -10.8940 -10.8940 -7.8916 -7.8916 -7.0738 -7.0738 -6.9908 -6.9908 0.5714 0.5714 0.9353 0.9353 1.0808 1.0808 7.6462 7.6462 9.2972 9.2972 9.4023 9.4023 10.1024 10.1024 k = 0.3971 0.1783 0.6124 ( 3232 PWs) bands (ev): -23.1381 -23.1381 -10.8941 -10.8941 -7.8915 -7.8915 -7.0728 -7.0728 -6.9916 -6.9916 0.5716 0.5716 0.9339 0.9339 1.0830 1.0830 7.6265 7.6265 9.3329 9.3329 9.4100 9.4100 10.1102 10.1102 k = 0.3897 0.1910 0.6124 ( 3234 PWs) bands (ev): -23.1381 -23.1381 -10.8941 -10.8941 -7.8913 -7.8913 -7.0720 -7.0720 -6.9923 -6.9923 0.5717 0.5717 0.9329 0.9329 1.0846 1.0846 7.6124 7.6124 9.3522 9.3522 9.4235 9.4235 10.1157 10.1157 k = 0.3824 0.2038 0.6124 ( 3232 PWs) bands (ev): -23.1381 -23.1381 -10.8942 -10.8942 -7.8912 -7.8912 -7.0715 -7.0715 -6.9927 -6.9927 0.5718 0.5718 0.9323 0.9323 1.0856 1.0856 7.6039 7.6039 9.3600 9.3600 9.4362 9.4362 10.1190 10.1190 k = 0.3750 0.2165 0.6124 ( 3238 PWs) bands (ev): -23.1381 -23.1381 -10.8942 -10.8942 -7.8912 -7.8912 -7.0714 -7.0714 -6.9928 -6.9928 0.5718 0.5718 0.9321 0.9321 1.0859 1.0859 7.6010 7.6010 9.3621 9.3621 9.4411 9.4411 10.1201 10.1201 k = 0.3750 0.2165 0.6124 ( 3238 PWs) bands (ev): -23.1381 -23.1381 -10.8942 -10.8942 -7.8912 -7.8912 -7.0714 -7.0714 -6.9928 -6.9928 0.5718 0.5718 0.9321 0.9321 1.0859 1.0859 7.6010 7.6010 9.3621 9.3621 9.4411 9.4411 10.1201 10.1201 k = 0.3673 0.2121 0.5999 ( 3228 PWs) bands (ev): -23.1382 -23.1382 -10.8972 -10.8972 -7.8879 -7.8879 -7.0676 -7.0676 -6.9892 -6.9892 0.5567 0.5567 0.9247 0.9247 1.0770 1.0770 7.6793 7.6793 9.3299 9.3299 9.5013 9.5013 10.0668 10.0668 k = 0.3597 0.2077 0.5874 ( 3228 PWs) bands (ev): -23.1382 -23.1382 -10.9002 -10.9002 -7.8846 -7.8846 -7.0637 -7.0637 -6.9856 -6.9856 0.5408 0.5408 0.9180 0.9180 1.0695 1.0695 7.7583 7.7583 9.2573 9.2573 9.6011 9.6011 10.0191 10.0191 k = 0.3520 0.2033 0.5749 ( 3226 PWs) bands (ev): -23.1383 -23.1383 -10.9032 -10.9032 -7.8812 -7.8812 -7.0597 -7.0597 -6.9819 -6.9819 0.5243 0.5243 0.9119 0.9119 1.0634 1.0634 7.8368 7.8368 9.1836 9.1836 9.6926 9.6926 9.9863 9.9863 k = 0.3444 0.1988 0.5624 ( 3226 PWs) bands (ev): -23.1384 -23.1384 -10.9062 -10.9062 -7.8778 -7.8778 -7.0556 -7.0556 -6.9782 -6.9782 0.5076 0.5076 0.9064 0.9064 1.0590 1.0590 7.9135 7.9135 9.1111 9.1111 9.7512 9.7512 9.9909 9.9909 k = 0.3367 0.1944 0.5499 ( 3236 PWs) bands (ev): -23.1385 -23.1385 -10.9092 -10.9092 -7.8744 -7.8744 -7.0515 -7.0515 -6.9745 -6.9745 0.4909 0.4909 0.9015 0.9015 1.0561 1.0561 7.9867 7.9867 9.0406 9.0406 9.7583 9.7583 10.0516 10.0516 k = 0.3291 0.1900 0.5374 ( 3236 PWs) bands (ev): -23.1386 -23.1386 -10.9121 -10.9121 -7.8710 -7.8710 -7.0473 -7.0473 -6.9709 -6.9709 0.4747 0.4747 0.8972 0.8972 1.0548 1.0548 8.0544 8.0544 8.9722 8.9722 9.7381 9.7381 10.1443 10.1443 k = 0.3214 0.1856 0.5249 ( 3232 PWs) bands (ev): -23.1388 -23.1388 -10.9149 -10.9149 -7.8677 -7.8677 -7.0431 -7.0431 -6.9673 -6.9673 0.4591 0.4591 0.8934 0.8934 1.0550 1.0550 8.1142 8.1142 8.9062 8.9062 9.7142 9.7142 10.2462 10.2462 k = 0.3138 0.1812 0.5124 ( 3232 PWs) bands (ev): -23.1389 -23.1389 -10.9176 -10.9176 -7.8643 -7.8643 -7.0389 -7.0389 -6.9638 -6.9638 0.4445 0.4445 0.8902 0.8902 1.0566 1.0566 8.1634 8.1634 8.8428 8.8428 9.6963 9.6963 10.3479 10.3479 k = 0.3061 0.1767 0.4999 ( 3234 PWs) bands (ev): -23.1391 -23.1391 -10.9202 -10.9202 -7.8610 -7.8610 -7.0347 -7.0347 -6.9604 -6.9604 0.4311 0.4311 0.8876 0.8876 1.0596 1.0596 8.1994 8.1994 8.7820 8.7820 9.6893 9.6893 10.4441 10.4441 k = 0.2985 0.1723 0.4874 ( 3224 PWs) bands (ev): -23.1392 -23.1392 -10.9227 -10.9227 -7.8578 -7.8578 -7.0305 -7.0305 -6.9571 -6.9571 0.4192 0.4192 0.8856 0.8856 1.0638 1.0638 8.2200 8.2200 8.7240 8.7240 9.6959 9.6959 10.4189 10.4189 k = 0.2908 0.1679 0.4749 ( 3228 PWs) bands (ev): -23.1394 -23.1394 -10.9250 -10.9250 -7.8547 -7.8547 -7.0264 -7.0264 -6.9539 -6.9539 0.4089 0.4089 0.8845 0.8845 1.0691 1.0691 8.2240 8.2240 8.6688 8.6688 9.7170 9.7170 10.3322 10.3322 k = 0.2832 0.1635 0.4624 ( 3228 PWs) bands (ev): -23.1397 -23.1397 -10.9272 -10.9272 -7.8517 -7.8517 -7.0223 -7.0223 -6.9510 -6.9510 0.4004 0.4004 0.8842 0.8842 1.0755 1.0755 8.2114 8.2114 8.6166 8.6166 9.7522 9.7522 10.2465 10.2465 k = 0.2755 0.1591 0.4499 ( 3242 PWs) bands (ev): -23.1399 -23.1399 -10.9292 -10.9292 -7.8488 -7.8488 -7.0183 -7.0183 -6.9482 -6.9482 0.3939 0.3939 0.8847 0.8847 1.0827 1.0827 8.1832 8.1832 8.5674 8.5674 9.7994 9.7994 10.1620 10.1620 k = 0.2679 0.1546 0.4374 ( 3234 PWs) bands (ev): -23.1401 -23.1401 -10.9310 -10.9310 -7.8460 -7.8460 -7.0143 -7.0143 -6.9456 -6.9456 0.3894 0.3894 0.8863 0.8863 1.0908 1.0908 8.1414 8.1414 8.5213 8.5213 9.8556 9.8556 10.0789 10.0789 k = 0.2602 0.1502 0.4249 ( 3238 PWs) bands (ev): -23.1404 -23.1404 -10.9326 -10.9326 -7.8434 -7.8434 -7.0104 -7.0104 -6.9432 -6.9432 0.3871 0.3871 0.8888 0.8888 1.0995 1.0995 8.0879 8.0879 8.4784 8.4784 9.9167 9.9167 9.9978 9.9978 k = 0.2526 0.1458 0.4124 ( 3238 PWs) bands (ev): -23.1407 -23.1407 -10.9341 -10.9341 -7.8409 -7.8409 -7.0066 -7.0066 -6.9411 -6.9411 0.3871 0.3871 0.8925 0.8925 1.1089 1.1089 8.0248 8.0248 8.4386 8.4386 9.9156 9.9156 9.9823 9.9823 k = 0.2449 0.1414 0.3999 ( 3242 PWs) bands (ev): -23.1410 -23.1410 -10.9353 -10.9353 -7.8386 -7.8386 -7.0030 -7.0030 -6.9391 -6.9391 0.3893 0.3893 0.8972 0.8972 1.1189 1.1189 7.9539 7.9539 8.4022 8.4022 9.8380 9.8380 10.0426 10.0426 k = 0.2372 0.1370 0.3874 ( 3242 PWs) bands (ev): -23.1413 -23.1413 -10.9363 -10.9363 -7.8364 -7.8364 -6.9994 -6.9994 -6.9374 -6.9374 0.3939 0.3939 0.9031 0.9031 1.1293 1.1293 7.8767 7.8767 8.3691 8.3691 9.7616 9.7616 10.0979 10.0979 k = 0.2296 0.1326 0.3749 ( 3238 PWs) bands (ev): -23.1416 -23.1416 -10.9372 -10.9372 -7.8344 -7.8344 -6.9959 -6.9959 -6.9360 -6.9360 0.4007 0.4007 0.9101 0.9101 1.1402 1.1402 7.7945 7.7945 8.3394 8.3394 9.6870 9.6870 10.1441 10.1441 k = 0.2219 0.1281 0.3624 ( 3254 PWs) bands (ev): -23.1419 -23.1419 -10.9378 -10.9378 -7.8326 -7.8326 -6.9926 -6.9926 -6.9347 -6.9347 0.4099 0.4099 0.9183 0.9183 1.1514 1.1514 7.7083 7.7083 8.3131 8.3131 9.6143 9.6143 10.1786 10.1786 k = 0.2143 0.1237 0.3499 ( 3246 PWs) bands (ev): -23.1423 -23.1423 -10.9383 -10.9383 -7.8309 -7.8309 -6.9894 -6.9894 -6.9337 -6.9337 0.4213 0.4213 0.9277 0.9277 1.1628 1.1628 7.6189 7.6189 8.2902 8.2902 9.5437 9.5437 10.1992 10.1992 k = 0.2066 0.1193 0.3374 ( 3246 PWs) bands (ev): -23.1426 -23.1426 -10.9385 -10.9385 -7.8294 -7.8294 -6.9863 -6.9863 -6.9330 -6.9330 0.4349 0.4349 0.9382 0.9382 1.1746 1.1746 7.5269 7.5269 8.2707 8.2707 9.4751 9.4751 10.2024 10.2024 k = 0.1990 0.1149 0.3249 ( 3246 PWs) bands (ev): -23.1430 -23.1430 -10.9386 -10.9386 -7.8280 -7.8280 -6.9833 -6.9833 -6.9324 -6.9324 0.4505 0.4505 0.9499 0.9499 1.1865 1.1865 7.4330 7.4330 8.2547 8.2547 9.4087 9.4087 10.1752 10.1752 k = 0.1913 0.1105 0.3124 ( 3246 PWs) bands (ev): -23.1434 -23.1434 -10.9384 -10.9384 -7.8269 -7.8269 -6.9805 -6.9805 -6.9321 -6.9321 0.4682 0.4682 0.9628 0.9628 1.1986 1.1986 7.3377 7.3377 8.2421 8.2421 9.3445 9.3445 10.1021 10.1021 k = 0.1837 0.1060 0.2999 ( 3244 PWs) bands (ev): -23.1438 -23.1438 -10.9382 -10.9382 -7.8259 -7.8259 -6.9778 -6.9778 -6.9320 -6.9320 0.4876 0.4876 0.9768 0.9768 1.2108 1.2108 7.2413 7.2413 8.2328 8.2328 9.2826 9.2826 10.0105 10.0105 k = 0.1760 0.1016 0.2874 ( 3244 PWs) bands (ev): -23.1441 -23.1441 -10.9377 -10.9377 -7.8250 -7.8250 -6.9753 -6.9753 -6.9321 -6.9321 0.5088 0.5088 0.9919 0.9919 1.2231 1.2231 7.1444 7.1444 8.2269 8.2269 9.2229 9.2229 9.9144 9.9144 k = 0.1684 0.0972 0.2749 ( 3254 PWs) bands (ev): -23.1445 -23.1445 -10.9371 -10.9371 -7.8243 -7.8243 -6.9728 -6.9728 -6.9324 -6.9324 0.5314 0.5314 1.0082 1.0082 1.2353 1.2353 7.0472 7.0472 8.2241 8.2241 9.1656 9.1656 9.8171 9.8171 k = 0.1607 0.0928 0.2624 ( 3254 PWs) bands (ev): -23.1449 -23.1449 -10.9364 -10.9364 -7.8238 -7.8238 -6.9706 -6.9706 -6.9328 -6.9328 0.5552 0.5552 1.0255 1.0255 1.2476 1.2476 6.9501 6.9501 8.2246 8.2246 9.1106 9.1106 9.7202 9.7202 k = 0.1531 0.0884 0.2499 ( 3251 PWs) bands (ev): -23.1453 -23.1453 -10.9356 -10.9356 -7.8234 -7.8234 -6.9684 -6.9684 -6.9334 -6.9334 0.5801 0.5801 1.0438 1.0438 1.2598 1.2598 6.8534 6.8534 8.2281 8.2281 9.0580 9.0580 9.6242 9.6242 k = 0.1454 0.0840 0.2375 ( 3247 PWs) bands (ev): -23.1457 -23.1457 -10.9346 -10.9346 -7.8231 -7.8231 -6.9664 -6.9664 -6.9341 -6.9341 0.6058 0.6058 1.0632 1.0632 1.2719 1.2719 6.7576 6.7576 8.2346 8.2346 9.0078 9.0078 9.5300 9.5300 k = 0.1378 0.0795 0.2250 ( 3247 PWs) bands (ev): -23.1461 -23.1461 -10.9336 -10.9336 -7.8229 -7.8229 -6.9645 -6.9645 -6.9349 -6.9349 0.6320 0.6320 1.0836 1.0836 1.2839 1.2839 6.6630 6.6630 8.2438 8.2438 8.9601 8.9601 9.4381 9.4381 k = 0.1301 0.0751 0.2125 ( 3255 PWs) bands (ev): -23.1465 -23.1465 -10.9325 -10.9325 -7.8228 -7.8228 -6.9628 -6.9628 -6.9359 -6.9359 0.6583 0.6583 1.1049 1.1049 1.2957 1.2957 6.5698 6.5698 8.2557 8.2557 8.9148 8.9148 9.3488 9.3488 k = 0.1224 0.0707 0.2000 ( 3259 PWs) bands (ev): -23.1468 -23.1468 -10.9314 -10.9314 -7.8229 -7.8229 -6.9611 -6.9611 -6.9369 -6.9369 0.6845 0.6845 1.1270 1.1270 1.3073 1.3073 6.4786 6.4786 8.2699 8.2699 8.8721 8.8721 9.2628 9.2628 k = 0.1148 0.0663 0.1875 ( 3257 PWs) bands (ev): -23.1472 -23.1472 -10.9302 -10.9302 -7.8230 -7.8230 -6.9596 -6.9596 -6.9379 -6.9379 0.7104 0.7104 1.1500 1.1500 1.3186 1.3186 6.3896 6.3896 8.2864 8.2864 8.8318 8.8318 9.1803 9.1803 k = 0.1071 0.0619 0.1750 ( 3257 PWs) bands (ev): -23.1475 -23.1475 -10.9289 -10.9289 -7.8231 -7.8231 -6.9582 -6.9582 -6.9390 -6.9390 0.7355 0.7355 1.1736 1.1736 1.3296 1.3296 6.3033 6.3033 8.3047 8.3047 8.7940 8.7940 9.1017 9.1017 k = 0.0995 0.0574 0.1625 ( 3259 PWs) bands (ev): -23.1479 -23.1479 -10.9277 -10.9277 -7.8234 -7.8234 -6.9569 -6.9569 -6.9401 -6.9401 0.7597 0.7597 1.1977 1.1977 1.3403 1.3403 6.2201 6.2201 8.3246 8.3246 8.7588 8.7588 9.0273 9.0273 k = 0.0918 0.0530 0.1500 ( 3259 PWs) bands (ev): -23.1482 -23.1482 -10.9265 -10.9265 -7.8236 -7.8236 -6.9558 -6.9558 -6.9413 -6.9413 0.7826 0.7826 1.2221 1.2221 1.3505 1.3505 6.1404 6.1404 8.3457 8.3457 8.7262 8.7262 8.9574 8.9574 k = 0.0842 0.0486 0.1375 ( 3251 PWs) bands (ev): -23.1485 -23.1485 -10.9253 -10.9253 -7.8240 -7.8240 -6.9547 -6.9547 -6.9424 -6.9424 0.8042 0.8042 1.2466 1.2466 1.3602 1.3602 6.0647 6.0647 8.3677 8.3677 8.6961 8.6961 8.8923 8.8923 k = 0.0765 0.0442 0.1250 ( 3247 PWs) bands (ev): -23.1487 -23.1487 -10.9242 -10.9242 -7.8243 -7.8243 -6.9537 -6.9537 -6.9434 -6.9434 0.8241 0.8241 1.2709 1.2709 1.3694 1.3694 5.9934 5.9934 8.3902 8.3902 8.6686 8.6686 8.8322 8.8322 k = 0.0689 0.0398 0.1125 ( 3241 PWs) bands (ev): -23.1490 -23.1490 -10.9231 -10.9231 -7.8246 -7.8246 -6.9529 -6.9529 -6.9444 -6.9444 0.8423 0.8423 1.2945 1.2945 1.3780 1.3780 5.9270 5.9270 8.4127 8.4127 8.6437 8.6437 8.7772 8.7772 k = 0.0612 0.0353 0.1000 ( 3237 PWs) bands (ev): -23.1492 -23.1492 -10.9221 -10.9221 -7.8249 -7.8249 -6.9521 -6.9521 -6.9454 -6.9454 0.8587 0.8587 1.3172 1.3172 1.3859 1.3859 5.8660 5.8660 8.4347 8.4347 8.6213 8.6213 8.7277 8.7277 k = 0.0536 0.0309 0.0875 ( 3239 PWs) bands (ev): -23.1494 -23.1494 -10.9212 -10.9212 -7.8253 -7.8253 -6.9515 -6.9515 -6.9463 -6.9463 0.8732 0.8732 1.3385 1.3385 1.3930 1.3930 5.8108 5.8108 8.4558 8.4558 8.6016 8.6016 8.6836 8.6836 k = 0.0459 0.0265 0.0750 ( 3231 PWs) bands (ev): -23.1496 -23.1496 -10.9204 -10.9204 -7.8256 -7.8256 -6.9509 -6.9509 -6.9470 -6.9470 0.8858 0.8858 1.3580 1.3580 1.3994 1.3994 5.7618 5.7618 8.4753 8.4753 8.5845 8.5845 8.6453 8.6453 k = 0.0383 0.0221 0.0625 ( 3233 PWs) bands (ev): -23.1497 -23.1497 -10.9197 -10.9197 -7.8258 -7.8258 -6.9504 -6.9504 -6.9477 -6.9477 0.8964 0.8964 1.3753 1.3753 1.4049 1.4049 5.7196 5.7196 8.4929 8.4929 8.5699 8.5699 8.6127 8.6127 k = 0.0306 0.0177 0.0500 ( 3233 PWs) bands (ev): -23.1499 -23.1499 -10.9191 -10.9191 -7.8261 -7.8261 -6.9500 -6.9500 -6.9483 -6.9483 0.9051 0.9051 1.3901 1.3901 1.4094 1.4094 5.6845 5.6845 8.5079 8.5079 8.5580 8.5580 8.5861 8.5861 k = 0.0230 0.0133 0.0375 ( 3249 PWs) bands (ev): -23.1500 -23.1500 -10.9186 -10.9186 -7.8262 -7.8262 -6.9497 -6.9497 -6.9487 -6.9487 0.9119 0.9119 1.4020 1.4020 1.4130 1.4130 5.6568 5.6568 8.5199 8.5199 8.5484 8.5484 8.5658 8.5658 k = 0.0153 0.0088 0.0250 ( 3263 PWs) bands (ev): -23.1501 -23.1501 -10.9183 -10.9183 -7.8264 -7.8264 -6.9495 -6.9495 -6.9491 -6.9491 0.9167 0.9167 1.4107 1.4107 1.4156 1.4156 5.6368 5.6368 8.5283 8.5283 8.5410 8.5410 8.5522 8.5522 k = 0.0077 0.0044 0.0125 ( 3281 PWs) bands (ev): -23.1501 -23.1501 -10.9181 -10.9181 -7.8265 -7.8265 -6.9494 -6.9494 -6.9493 -6.9493 0.9196 0.9196 1.4160 1.4160 1.4172 1.4172 5.6247 5.6247 8.5324 8.5324 8.5355 8.5355 8.5461 8.5461 k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -23.1501 -23.1501 -10.9180 -10.9180 -7.8265 -7.8265 -6.9494 -6.9494 -6.9494 -6.9494 0.9205 0.9205 1.4177 1.4177 1.4177 1.4177 5.6206 5.6206 8.5333 8.5333 8.5333 8.5333 8.5449 8.5449 k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -23.1501 -23.1501 -10.9180 -10.9180 -7.8265 -7.8265 -6.9494 -6.9494 -6.9494 -6.9494 0.9205 0.9205 1.4177 1.4177 1.4177 1.4177 5.6206 5.6206 8.5333 8.5333 8.5333 8.5333 8.5449 8.5449 k = 0.0125 0.0072 0.0051 ( 3281 PWs) bands (ev): -23.1501 -23.1501 -10.9181 -10.9181 -7.8265 -7.8265 -6.9494 -6.9494 -6.9493 -6.9493 0.9196 0.9196 1.4161 1.4161 1.4171 1.4171 5.6247 5.6247 8.5329 8.5329 8.5352 8.5352 8.5459 8.5459 k = 0.0250 0.0144 0.0102 ( 3263 PWs) bands (ev): -23.1501 -23.1501 -10.9183 -10.9183 -7.8264 -7.8264 -6.9494 -6.9494 -6.9492 -6.9492 0.9167 0.9167 1.4111 1.4111 1.4152 1.4152 5.6368 5.6368 8.5303 8.5303 8.5409 8.5409 8.5503 8.5503 k = 0.0375 0.0217 0.0153 ( 3254 PWs) bands (ev): -23.1500 -23.1500 -10.9186 -10.9186 -7.8262 -7.8262 -6.9495 -6.9495 -6.9490 -6.9490 0.9119 0.9119 1.4028 1.4028 1.4121 1.4121 5.6568 5.6568 8.5247 8.5247 8.5504 8.5504 8.5589 8.5589 k = 0.0500 0.0289 0.0204 ( 3242 PWs) bands (ev): -23.1499 -23.1499 -10.9191 -10.9191 -7.8260 -7.8260 -6.9495 -6.9495 -6.9488 -6.9488 0.9052 0.9052 1.3915 1.3915 1.4078 1.4078 5.6847 5.6847 8.5166 8.5166 8.5637 8.5637 8.5716 8.5716 k = 0.0625 0.0361 0.0255 ( 3242 PWs) bands (ev): -23.1498 -23.1498 -10.9197 -10.9197 -7.8258 -7.8258 -6.9497 -6.9497 -6.9484 -6.9484 0.8965 0.8965 1.3774 1.3774 1.4022 1.4022 5.7200 5.7200 8.5065 8.5065 8.5806 8.5806 8.5882 8.5882 k = 0.0750 0.0433 0.0306 ( 3245 PWs) bands (ev): -23.1496 -23.1496 -10.9204 -10.9204 -7.8255 -7.8255 -6.9498 -6.9498 -6.9480 -6.9480 0.8860 0.8860 1.3607 1.3607 1.3956 1.3956 5.7627 5.7627 8.4947 8.4947 8.6014 8.6014 8.6085 8.6085 k = 0.0875 0.0505 0.0357 ( 3245 PWs) bands (ev): -23.1494 -23.1494 -10.9213 -10.9213 -7.8252 -7.8252 -6.9500 -6.9500 -6.9476 -6.9476 0.8735 0.8735 1.3418 1.3418 1.3878 1.3878 5.8123 5.8123 8.4819 8.4819 8.6258 8.6258 8.6326 8.6326 k = 0.1000 0.0577 0.0408 ( 3251 PWs) bands (ev): -23.1492 -23.1492 -10.9223 -10.9223 -7.8248 -7.8248 -6.9501 -6.9501 -6.9471 -6.9471 0.8592 0.8592 1.3210 1.3210 1.3791 1.3791 5.8684 5.8684 8.4684 8.4684 8.6539 8.6539 8.6602 8.6602 k = 0.1125 0.0650 0.0459 ( 3242 PWs) bands (ev): -23.1490 -23.1490 -10.9233 -10.9233 -7.8243 -7.8243 -6.9503 -6.9503 -6.9465 -6.9465 0.8429 0.8429 1.2986 1.2986 1.3694 1.3694 5.9307 5.9307 8.4548 8.4548 8.6856 8.6856 8.6915 8.6915 k = 0.1250 0.0722 0.0510 ( 3242 PWs) bands (ev): -23.1487 -23.1487 -10.9245 -10.9245 -7.8239 -7.8239 -6.9505 -6.9505 -6.9458 -6.9458 0.8249 0.8249 1.2750 1.2750 1.3588 1.3588 5.9988 5.9988 8.4414 8.4414 8.7209 8.7209 8.7264 8.7264 k = 0.1375 0.0794 0.0561 ( 3245 PWs) bands (ev): -23.1485 -23.1485 -10.9258 -10.9258 -7.8234 -7.8234 -6.9508 -6.9508 -6.9452 -6.9452 0.8051 0.8051 1.2506 1.2506 1.3474 1.3474 6.0721 6.0721 8.4287 8.4287 8.7597 8.7597 8.7647 8.7647 k = 0.1500 0.0866 0.0612 ( 3254 PWs) bands (ev): -23.1482 -23.1482 -10.9272 -10.9272 -7.8228 -7.8228 -6.9510 -6.9510 -6.9444 -6.9444 0.7836 0.7836 1.2256 1.2256 1.3352 1.3352 6.1503 6.1503 8.4172 8.4172 8.8020 8.8020 8.8065 8.8065 k = 0.1625 0.0938 0.0663 ( 3260 PWs) bands (ev): -23.1479 -23.1479 -10.9286 -10.9286 -7.8223 -7.8223 -6.9513 -6.9513 -6.9436 -6.9436 0.7605 0.7605 1.2004 1.2004 1.3225 1.3225 6.2328 6.2328 8.4072 8.4072 8.8479 8.8479 8.8518 8.8518 k = 0.1750 0.1010 0.0714 ( 3266 PWs) bands (ev): -23.1475 -23.1475 -10.9302 -10.9302 -7.8217 -7.8217 -6.9516 -6.9516 -6.9428 -6.9428 0.7359 0.7359 1.1752 1.1752 1.3092 1.3092 6.3192 6.3192 8.3990 8.3990 8.8971 8.8971 8.9004 8.9004 k = 0.1875 0.1083 0.0765 ( 3266 PWs) bands (ev): -23.1472 -23.1472 -10.9318 -10.9318 -7.8211 -7.8211 -6.9519 -6.9519 -6.9420 -6.9420 0.7099 0.7099 1.1503 1.1503 1.2954 1.2954 6.4090 6.4090 8.3930 8.3930 8.9496 8.9496 8.9524 8.9524 k = 0.2000 0.1155 0.0816 ( 3263 PWs) bands (ev): -23.1469 -23.1469 -10.9334 -10.9334 -7.8204 -7.8204 -6.9522 -6.9522 -6.9411 -6.9411 0.6829 0.6829 1.1258 1.1258 1.2813 1.2813 6.5016 6.5016 8.3895 8.3895 9.0054 9.0054 9.0076 9.0076 k = 0.2125 0.1227 0.0868 ( 3263 PWs) bands (ev): -23.1465 -23.1465 -10.9351 -10.9351 -7.8198 -7.8198 -6.9525 -6.9525 -6.9402 -6.9402 0.6549 0.6549 1.1019 1.1019 1.2669 1.2669 6.5965 6.5965 8.3888 8.3888 9.0645 9.0645 9.0660 9.0660 k = 0.2250 0.1299 0.0919 ( 3251 PWs) bands (ev): -23.1461 -23.1461 -10.9368 -10.9368 -7.8191 -7.8191 -6.9528 -6.9528 -6.9392 -6.9392 0.6261 0.6261 1.0787 1.0787 1.2524 1.2524 6.6932 6.6932 8.3912 8.3912 9.1267 9.1267 9.1276 9.1276 k = 0.2375 0.1371 0.0970 ( 3251 PWs) bands (ev): -23.1458 -23.1458 -10.9385 -10.9385 -7.8184 -7.8184 -6.9531 -6.9531 -6.9383 -6.9383 0.5968 0.5968 1.0563 1.0563 1.2378 1.2378 6.7910 6.7910 8.3967 8.3967 9.1920 9.1920 9.1922 9.1922 k = 0.2500 0.1443 0.1021 ( 3251 PWs) bands (ev): -23.1454 -23.1454 -10.9402 -10.9402 -7.8178 -7.8178 -6.9534 -6.9534 -6.9373 -6.9373 0.5673 0.5673 1.0347 1.0347 1.2232 1.2232 6.8893 6.8893 8.4057 8.4057 9.2597 9.2597 9.2603 9.2603 k = 0.2625 0.1516 0.1072 ( 3251 PWs) bands (ev): -23.1450 -23.1450 -10.9419 -10.9419 -7.8171 -7.8171 -6.9538 -6.9538 -6.9364 -6.9364 0.5378 0.5378 1.0140 1.0140 1.2087 1.2087 6.9875 6.9875 8.4183 8.4183 9.3302 9.3302 9.3314 9.3314 k = 0.2750 0.1588 0.1123 ( 3251 PWs) bands (ev): -23.1446 -23.1446 -10.9437 -10.9437 -7.8165 -7.8165 -6.9541 -6.9541 -6.9354 -6.9354 0.5084 0.5084 0.9942 0.9942 1.1944 1.1944 7.0849 7.0849 8.4347 8.4347 9.4035 9.4035 9.4054 9.4054 k = 0.2875 0.1660 0.1174 ( 3251 PWs) bands (ev): -23.1443 -23.1443 -10.9454 -10.9454 -7.8158 -7.8158 -6.9544 -6.9544 -6.9345 -6.9345 0.4794 0.4794 0.9754 0.9754 1.1804 1.1804 7.1807 7.1807 8.4549 8.4549 9.4794 9.4794 9.4821 9.4821 k = 0.3000 0.1732 0.1225 ( 3251 PWs) bands (ev): -23.1439 -23.1439 -10.9470 -10.9470 -7.8152 -7.8152 -6.9547 -6.9547 -6.9335 -6.9335 0.4511 0.4511 0.9575 0.9575 1.1667 1.1667 7.2743 7.2743 8.4790 8.4790 9.5578 9.5578 9.5613 9.5613 k = 0.3125 0.1804 0.1276 ( 3251 PWs) bands (ev): -23.1436 -23.1436 -10.9486 -10.9486 -7.8146 -7.8146 -6.9550 -6.9550 -6.9326 -6.9326 0.4236 0.4236 0.9406 0.9406 1.1534 1.1534 7.3649 7.3649 8.5069 8.5069 9.6387 9.6387 9.6429 9.6429 k = 0.3250 0.1876 0.1327 ( 3257 PWs) bands (ev): -23.1432 -23.1432 -10.9502 -10.9502 -7.8140 -7.8140 -6.9553 -6.9553 -6.9317 -6.9317 0.3970 0.3970 0.9247 0.9247 1.1407 1.1407 7.4517 7.4517 8.5386 8.5386 9.7217 9.7217 9.7267 9.7267 k = 0.3375 0.1949 0.1378 ( 3257 PWs) bands (ev): -23.1429 -23.1429 -10.9517 -10.9517 -7.8134 -7.8134 -6.9555 -6.9555 -6.9309 -6.9309 0.3717 0.3717 0.9098 0.9098 1.1285 1.1285 7.5341 7.5341 8.5737 8.5737 9.8067 9.8067 9.8125 9.8125 k = 0.3500 0.2021 0.1429 ( 3257 PWs) bands (ev): -23.1426 -23.1426 -10.9531 -10.9531 -7.8129 -7.8129 -6.9558 -6.9558 -6.9301 -6.9301 0.3476 0.3476 0.8959 0.8959 1.1170 1.1170 7.6116 7.6116 8.6119 8.6119 9.8935 9.8935 9.9000 9.9000 k = 0.3625 0.2093 0.1480 ( 3260 PWs) bands (ev): -23.1423 -23.1423 -10.9545 -10.9545 -7.8124 -7.8124 -6.9561 -6.9561 -6.9293 -6.9293 0.3250 0.3250 0.8830 0.8830 1.1061 1.1061 7.6835 7.6835 8.6525 8.6525 9.9817 9.9817 9.9889 9.9889 k = 0.3750 0.2165 0.1531 ( 3254 PWs) bands (ev): -23.1420 -23.1420 -10.9557 -10.9557 -7.8119 -7.8119 -6.9563 -6.9563 -6.9286 -6.9286 0.3040 0.3040 0.8712 0.8712 1.0961 1.0961 7.7497 7.7497 8.6947 8.6947 10.0708 10.0708 10.0787 10.0787 k = 0.3875 0.2237 0.1582 ( 3248 PWs) bands (ev): -23.1418 -23.1418 -10.9569 -10.9569 -7.8115 -7.8115 -6.9565 -6.9565 -6.9280 -6.9280 0.2847 0.2847 0.8604 0.8604 1.0868 1.0868 7.8098 7.8098 8.7375 8.7375 10.1604 10.1604 10.1690 10.1690 k = 0.4000 0.2309 0.1633 ( 3245 PWs) bands (ev): -23.1415 -23.1415 -10.9579 -10.9579 -7.8111 -7.8111 -6.9567 -6.9567 -6.9273 -6.9273 0.2672 0.2672 0.8507 0.8507 1.0784 1.0784 7.8637 7.8637 8.7799 8.7799 10.2498 10.2498 10.2590 10.2590 k = 0.4125 0.2382 0.1684 ( 3239 PWs) bands (ev): -23.1413 -23.1413 -10.9589 -10.9589 -7.8108 -7.8108 -6.9569 -6.9569 -6.9268 -6.9268 0.2515 0.2515 0.8422 0.8422 1.0708 1.0708 7.9114 7.9114 8.8206 8.8206 10.3382 10.3382 10.3479 10.3479 k = 0.4250 0.2454 0.1735 ( 3238 PWs) bands (ev): -23.1412 -23.1412 -10.9597 -10.9597 -7.8105 -7.8105 -6.9570 -6.9570 -6.9263 -6.9263 0.2378 0.2378 0.8347 0.8347 1.0642 1.0642 7.9528 7.9528 8.8584 8.8584 10.4242 10.4242 10.4343 10.4343 k = 0.4375 0.2526 0.1786 ( 3238 PWs) bands (ev): -23.1410 -23.1410 -10.9604 -10.9604 -7.8102 -7.8102 -6.9571 -6.9571 -6.9259 -6.9259 0.2261 0.2261 0.8283 0.8283 1.0586 1.0586 7.9879 7.9879 8.8924 8.8924 10.5064 10.5064 10.5166 10.5166 k = 0.4500 0.2598 0.1837 ( 3235 PWs) bands (ev): -23.1409 -23.1409 -10.9610 -10.9610 -7.8100 -7.8100 -6.9572 -6.9572 -6.9256 -6.9256 0.2165 0.2165 0.8231 0.8231 1.0539 1.0539 8.0168 8.0168 8.9215 8.9215 10.5822 10.5822 10.5924 10.5924 k = 0.4625 0.2670 0.1888 ( 3235 PWs) bands (ev): -23.1408 -23.1408 -10.9615 -10.9615 -7.8098 -7.8098 -6.9573 -6.9573 -6.9253 -6.9253 0.2089 0.2089 0.8191 0.8191 1.0503 1.0503 8.0393 8.0393 8.9449 8.9449 10.6487 10.6487 10.6587 10.6587 k = 0.4750 0.2742 0.1939 ( 3232 PWs) bands (ev): -23.1407 -23.1407 -10.9618 -10.9618 -7.8097 -7.8097 -6.9574 -6.9574 -6.9251 -6.9251 0.2035 0.2035 0.8162 0.8162 1.0477 1.0477 8.0554 8.0554 8.9621 8.9621 10.7018 10.7018 10.7113 10.7113 k = 0.4875 0.2815 0.1990 ( 3232 PWs) bands (ev): -23.1406 -23.1406 -10.9620 -10.9620 -7.8096 -7.8096 -6.9574 -6.9574 -6.9250 -6.9250 0.2002 0.2002 0.8144 0.8144 1.0461 1.0461 8.0651 8.0651 8.9726 8.9726 10.7365 10.7365 10.7456 10.7456 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -23.1406 -23.1406 -10.9621 -10.9621 -7.8096 -7.8096 -6.9574 -6.9574 -6.9250 -6.9250 0.1992 0.1992 0.8139 0.8139 1.0456 1.0456 8.0683 8.0683 8.9761 8.9761 10.7487 10.7487 10.7576 10.7576 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -23.1406 -23.1406 -10.9621 -10.9621 -7.8096 -7.8096 -6.9574 -6.9574 -6.9250 -6.9250 0.1992 0.1992 0.8139 0.8139 1.0456 1.0456 8.0683 8.0683 8.9761 8.9761 10.7487 10.7487 10.7576 10.7576 k = 0.5043 0.2762 0.2112 ( 3234 PWs) bands (ev): -23.1406 -23.1406 -10.9619 -10.9619 -7.8098 -7.8098 -6.9576 -6.9576 -6.9252 -6.9252 0.2000 0.2000 0.8140 0.8140 1.0456 1.0456 8.0692 8.0692 8.9750 8.9750 10.7462 10.7462 10.7554 10.7554 k = 0.5086 0.2638 0.2182 ( 3238 PWs) bands (ev): -23.1406 -23.1406 -10.9615 -10.9615 -7.8103 -7.8103 -6.9582 -6.9582 -6.9259 -6.9259 0.2026 0.2026 0.8146 0.8146 1.0458 1.0458 8.0716 8.0716 8.9716 8.9716 10.7370 10.7370 10.7507 10.7507 k = 0.5129 0.2513 0.2252 ( 3238 PWs) bands (ev): -23.1406 -23.1406 -10.9608 -10.9608 -7.8112 -7.8112 -6.9592 -6.9592 -6.9270 -6.9270 0.2068 0.2068 0.8155 0.8155 1.0460 1.0460 8.0756 8.0756 8.9659 8.9659 10.7196 10.7196 10.7458 10.7458 k = 0.5172 0.2389 0.2323 ( 3235 PWs) bands (ev): -23.1405 -23.1405 -10.9598 -10.9598 -7.8124 -7.8124 -6.9605 -6.9605 -6.9286 -6.9286 0.2127 0.2127 0.8167 0.8167 1.0464 1.0464 8.0812 8.0812 8.9579 8.9579 10.6950 10.6950 10.7406 10.7406 k = 0.5216 0.2265 0.2393 ( 3238 PWs) bands (ev): -23.1405 -23.1405 -10.9585 -10.9585 -7.8140 -7.8140 -6.9623 -6.9623 -6.9305 -6.9305 0.2201 0.2201 0.8184 0.8184 1.0468 1.0468 8.0882 8.0882 8.9477 8.9477 10.6641 10.6641 10.7354 10.7354 k = 0.5259 0.2140 0.2464 ( 3242 PWs) bands (ev): -23.1404 -23.1404 -10.9569 -10.9569 -7.8158 -7.8158 -6.9646 -6.9646 -6.9327 -6.9327 0.2291 0.2291 0.8203 0.8203 1.0474 1.0474 8.0963 8.0963 8.9353 8.9353 10.6278 10.6278 10.7307 10.7307 k = 0.5302 0.2016 0.2534 ( 3242 PWs) bands (ev): -23.1404 -23.1404 -10.9551 -10.9551 -7.8180 -7.8180 -6.9673 -6.9673 -6.9351 -6.9351 0.2395 0.2395 0.8227 0.8227 1.0480 1.0480 8.1055 8.1055 8.9208 8.9208 10.5868 10.5868 10.7269 10.7269 k = 0.5345 0.1891 0.2604 ( 3240 PWs) bands (ev): -23.1403 -23.1403 -10.9530 -10.9530 -7.8205 -7.8205 -6.9705 -6.9705 -6.9377 -6.9377 0.2513 0.2513 0.8253 0.8253 1.0486 1.0486 8.1153 8.1153 8.9045 8.9045 10.5422 10.5422 10.7246 10.7246 k = 0.5388 0.1767 0.2675 ( 3246 PWs) bands (ev): -23.1402 -23.1402 -10.9508 -10.9508 -7.8232 -7.8232 -6.9741 -6.9741 -6.9404 -6.9404 0.2643 0.2643 0.8284 0.8284 1.0494 1.0494 8.1254 8.1254 8.8869 8.8869 10.4948 10.4948 10.7241 10.7241 k = 0.5431 0.1642 0.2745 ( 3248 PWs) bands (ev): -23.1401 -23.1401 -10.9483 -10.9483 -7.8262 -7.8262 -6.9783 -6.9783 -6.9432 -6.9432 0.2784 0.2784 0.8317 0.8317 1.0501 1.0501 8.1350 8.1350 8.8687 8.8687 10.4455 10.4455 10.7257 10.7257 k = 0.5474 0.1518 0.2816 ( 3240 PWs) bands (ev): -23.1400 -23.1400 -10.9456 -10.9456 -7.8295 -7.8295 -6.9829 -6.9829 -6.9461 -6.9461 0.2935 0.2935 0.8354 0.8354 1.0510 1.0510 8.1434 8.1434 8.8507 8.8507 10.3951 10.3951 10.7294 10.7294 k = 0.5517 0.1394 0.2886 ( 3233 PWs) bands (ev): -23.1398 -23.1398 -10.9428 -10.9428 -7.8329 -7.8329 -6.9879 -6.9879 -6.9489 -6.9489 0.3095 0.3095 0.8394 0.8394 1.0518 1.0518 8.1497 8.1497 8.8341 8.8341 10.3443 10.3443 10.7315 10.7315 k = 0.5560 0.1269 0.2956 ( 3235 PWs) bands (ev): -23.1397 -23.1397 -10.9398 -10.9398 -7.8365 -7.8365 -6.9932 -6.9932 -6.9517 -6.9517 0.3263 0.3263 0.8438 0.8438 1.0527 1.0527 8.1527 8.1527 8.8204 8.8204 10.2939 10.2939 10.6864 10.6864 k = 0.5603 0.1145 0.3027 ( 3233 PWs) bands (ev): -23.1396 -23.1396 -10.9368 -10.9368 -7.8403 -7.8403 -6.9988 -6.9988 -6.9545 -6.9545 0.3436 0.3436 0.8484 0.8484 1.0536 1.0536 8.1511 8.1511 8.8112 8.8112 10.2443 10.2443 10.6237 10.6237 k = 0.5647 0.1020 0.3097 ( 3233 PWs) bands (ev): -23.1395 -23.1395 -10.9336 -10.9336 -7.8441 -7.8441 -7.0046 -7.0046 -6.9574 -6.9574 0.3613 0.3613 0.8533 0.8533 1.0546 1.0546 8.1439 8.1439 8.8079 8.8079 10.1960 10.1960 10.5598 10.5598 k = 0.5690 0.0896 0.3167 ( 3237 PWs) bands (ev): -23.1394 -23.1394 -10.9304 -10.9304 -7.8481 -7.8481 -7.0105 -7.0105 -6.9601 -6.9601 0.3793 0.3793 0.8585 0.8585 1.0555 1.0555 8.1302 8.1302 8.8117 8.8117 10.1494 10.1494 10.4954 10.4954 k = 0.5733 0.0771 0.3238 ( 3238 PWs) bands (ev): -23.1392 -23.1392 -10.9271 -10.9271 -7.8521 -7.8521 -7.0165 -7.0165 -6.9629 -6.9629 0.3974 0.3974 0.8640 0.8640 1.0565 1.0565 8.1097 8.1097 8.8233 8.8233 10.1046 10.1046 10.4309 10.4309 k = 0.5776 0.0647 0.3308 ( 3236 PWs) bands (ev): -23.1391 -23.1391 -10.9238 -10.9238 -7.8561 -7.8561 -7.0225 -7.0225 -6.9657 -6.9657 0.4155 0.4155 0.8696 0.8696 1.0576 1.0576 8.0826 8.0826 8.8429 8.8429 10.0615 10.0615 10.3668 10.3668 k = 0.5819 0.0523 0.3379 ( 3241 PWs) bands (ev): -23.1390 -23.1390 -10.9205 -10.9205 -7.8601 -7.8601 -7.0284 -7.0284 -6.9684 -6.9684 0.4334 0.4334 0.8755 0.8755 1.0587 1.0587 8.0498 8.0498 8.8700 8.8700 10.0195 10.0195 10.3041 10.3041 k = 0.5862 0.0398 0.3449 ( 3239 PWs) bands (ev): -23.1389 -23.1389 -10.9173 -10.9173 -7.8640 -7.8640 -7.0341 -7.0341 -6.9711 -6.9711 0.4509 0.4509 0.8815 0.8815 1.0599 1.0599 8.0122 8.0122 8.9041 8.9041 9.9777 9.9777 10.2442 10.2442 k = 0.5905 0.0274 0.3519 ( 3240 PWs) bands (ev): -23.1387 -23.1387 -10.9142 -10.9142 -7.8678 -7.8678 -7.0397 -7.0397 -6.9738 -6.9738 0.4680 0.4680 0.8876 0.8876 1.0613 1.0613 7.9708 7.9708 8.9444 8.9444 9.9342 9.9342 10.1894 10.1894 k = 0.5948 0.0149 0.3590 ( 3238 PWs) bands (ev): -23.1386 -23.1386 -10.9111 -10.9111 -7.8715 -7.8715 -7.0450 -7.0450 -6.9764 -6.9764 0.4844 0.4844 0.8937 0.8937 1.0629 1.0629 7.9266 7.9266 8.9901 8.9901 9.8867 9.8867 10.1426 10.1426 k = 0.5991 0.0025 0.3660 ( 3234 PWs) bands (ev): -23.1385 -23.1385 -10.9082 -10.9082 -7.8750 -7.8750 -7.0500 -7.0500 -6.9790 -6.9790 0.5000 0.5000 0.8999 0.8999 1.0648 1.0648 7.8805 7.8805 9.0404 9.0404 9.8330 9.8330 10.1064 10.1064 k = 0.6034-0.0100 0.3731 ( 3231 PWs) bands (ev): -23.1384 -23.1384 -10.9054 -10.9054 -7.8784 -7.8784 -7.0547 -7.0547 -6.9815 -6.9815 0.5148 0.5148 0.9059 0.9059 1.0670 1.0670 7.8334 7.8334 9.0947 9.0947 9.7723 9.7723 10.0820 10.0820 k = 0.6078-0.0224 0.3801 ( 3228 PWs) bands (ev): -23.1383 -23.1383 -10.9027 -10.9027 -7.8815 -7.8815 -7.0589 -7.0589 -6.9840 -6.9840 0.5286 0.5286 0.9117 0.9117 1.0696 1.0696 7.7858 7.7858 9.1522 9.1522 9.7053 9.7053 10.0694 10.0694 k = 0.6121-0.0348 0.3871 ( 3228 PWs) bands (ev): -23.1383 -23.1383 -10.9003 -10.9003 -7.8843 -7.8843 -7.0627 -7.0627 -6.9863 -6.9863 0.5412 0.5412 0.9173 0.9173 1.0728 1.0728 7.7383 7.7383 9.2124 9.2124 9.6334 9.6334 10.0677 10.0677 k = 0.6164-0.0473 0.3942 ( 3228 PWs) bands (ev): -23.1382 -23.1382 -10.8980 -10.8980 -7.8869 -7.8869 -7.0661 -7.0661 -6.9886 -6.9886 0.5527 0.5527 0.9226 0.9226 1.0765 1.0765 7.6914 7.6914 9.2741 9.2741 9.5584 9.5584 10.0759 10.0759 k = 0.6207-0.0597 0.4012 ( 3232 PWs) bands (ev): -23.1382 -23.1382 -10.8960 -10.8960 -7.8892 -7.8892 -7.0690 -7.0690 -6.9908 -6.9908 0.5629 0.5629 0.9276 0.9276 1.0809 1.0809 7.6455 7.6455 9.3343 9.3343 9.4838 9.4838 10.0936 10.0936 k = 0.6250-0.0722 0.4082 ( 3238 PWs) bands (ev): -23.1381 -23.1381 -10.8942 -10.8942 -7.8912 -7.8912 -7.0714 -7.0714 -6.9928 -6.9928 0.5718 0.5718 0.9321 0.9321 1.0859 1.0859 7.6010 7.6010 9.3621 9.3621 9.4411 9.4411 10.1201 10.1201 k = 0.6250-0.0722 0.4082 ( 3238 PWs) bands (ev): -23.1381 -23.1381 -10.8942 -10.8942 -7.8912 -7.8912 -7.0714 -7.0714 -6.9928 -6.9928 0.5718 0.5718 0.9321 0.9321 1.0859 1.0859 7.6010 7.6010 9.3621 9.3621 9.4411 9.4411 10.1201 10.1201 k = 0.6176-0.0679 0.4203 ( 3232 PWs) bands (ev): -23.1381 -23.1381 -10.8942 -10.8942 -7.8912 -7.8912 -7.0715 -7.0715 -6.9927 -6.9927 0.5718 0.5718 0.9323 0.9323 1.0856 1.0856 7.6039 7.6039 9.3600 9.3600 9.4362 9.4362 10.1190 10.1190 k = 0.6103-0.0637 0.4323 ( 3234 PWs) bands (ev): -23.1381 -23.1381 -10.8941 -10.8941 -7.8913 -7.8913 -7.0720 -7.0720 -6.9923 -6.9923 0.5717 0.5717 0.9329 0.9329 1.0846 1.0846 7.6124 7.6124 9.3522 9.3522 9.4235 9.4235 10.1157 10.1157 k = 0.6029-0.0594 0.4443 ( 3232 PWs) bands (ev): -23.1381 -23.1381 -10.8941 -10.8941 -7.8915 -7.8915 -7.0728 -7.0728 -6.9916 -6.9916 0.5716 0.5716 0.9339 0.9339 1.0830 1.0830 7.6265 7.6265 9.3329 9.3329 9.4100 9.4100 10.1102 10.1102 k = 0.5956-0.0552 0.4563 ( 3236 PWs) bands (ev): -23.1381 -23.1381 -10.8940 -10.8940 -7.8916 -7.8916 -7.0738 -7.0738 -6.9908 -6.9908 0.5714 0.5714 0.9353 0.9353 1.0808 1.0808 7.6462 7.6462 9.2972 9.2972 9.4023 9.4023 10.1024 10.1024 k = 0.5882-0.0509 0.4683 ( 3241 PWs) bands (ev): -23.1381 -23.1381 -10.8939 -10.8939 -7.8919 -7.8919 -7.0751 -7.0751 -6.9897 -6.9897 0.5712 0.5712 0.9371 0.9371 1.0780 1.0780 7.6715 7.6715 9.2475 9.2475 9.4002 9.4002 10.0924 10.0924 k = 0.5809-0.0467 0.4803 ( 3242 PWs) bands (ev): -23.1381 -23.1381 -10.8938 -10.8938 -7.8921 -7.8921 -7.0765 -7.0765 -6.9886 -6.9886 0.5709 0.5709 0.9392 0.9392 1.0746 1.0746 7.7021 7.7021 9.1877 9.1877 9.4017 9.4017 10.0802 10.0802 k = 0.5735-0.0425 0.4923 ( 3244 PWs) bands (ev): -23.1381 -23.1381 -10.8937 -10.8937 -7.8924 -7.8924 -7.0780 -7.0780 -6.9873 -6.9873 0.5707 0.5707 0.9417 0.9417 1.0707 1.0707 7.7379 7.7379 9.1207 9.1207 9.4057 9.4057 10.0658 10.0658 k = 0.5662-0.0382 0.5043 ( 3242 PWs) bands (ev): -23.1380 -23.1380 -10.8936 -10.8936 -7.8928 -7.8928 -7.0795 -7.0795 -6.9861 -6.9861 0.5704 0.5704 0.9446 0.9446 1.0664 1.0664 7.7789 7.7789 9.0487 9.0487 9.4120 9.4120 10.0492 10.0492 k = 0.5588-0.0340 0.5163 ( 3236 PWs) bands (ev): -23.1380 -23.1380 -10.8934 -10.8934 -7.8931 -7.8931 -7.0810 -7.0810 -6.9849 -6.9849 0.5701 0.5701 0.9478 0.9478 1.0616 1.0616 7.8248 7.8248 8.9730 8.9730 9.4205 9.4205 10.0305 10.0305 k = 0.5515-0.0297 0.5283 ( 3234 PWs) bands (ev): -23.1380 -23.1380 -10.8933 -10.8933 -7.8934 -7.8934 -7.0825 -7.0825 -6.9837 -6.9837 0.5699 0.5699 0.9512 0.9512 1.0566 1.0566 7.8754 7.8754 8.8949 8.8949 9.4312 9.4312 10.0099 10.0099 k = 0.5441-0.0255 0.5403 ( 3234 PWs) bands (ev): -23.1380 -23.1380 -10.8932 -10.8932 -7.8938 -7.8938 -7.0838 -7.0838 -6.9827 -6.9827 0.5697 0.5697 0.9549 0.9549 1.0513 1.0513 7.9306 7.9306 8.8153 8.8153 9.4439 9.4439 9.9876 9.9876 k = 0.5368-0.0212 0.5523 ( 3234 PWs) bands (ev): -23.1379 -23.1379 -10.8930 -10.8930 -7.8941 -7.8941 -7.0851 -7.0851 -6.9817 -6.9817 0.5695 0.5695 0.9587 0.9587 1.0459 1.0459 7.9899 7.9899 8.7350 8.7350 9.4585 9.4585 9.9642 9.9642 k = 0.5294-0.0170 0.5643 ( 3236 PWs) bands (ev): -23.1379 -23.1379 -10.8929 -10.8929 -7.8943 -7.8943 -7.0861 -7.0861 -6.9809 -6.9809 0.5693 0.5693 0.9626 0.9626 1.0407 1.0407 8.0532 8.0532 8.6545 8.6545 9.4745 9.4745 9.9403 9.9403 k = 0.5221-0.0127 0.5764 ( 3245 PWs) bands (ev): -23.1379 -23.1379 -10.8928 -10.8928 -7.8946 -7.8946 -7.0870 -7.0870 -6.9803 -6.9803 0.5692 0.5692 0.9662 0.9662 1.0359 1.0359 8.1201 8.1201 8.5745 8.5745 9.4907 9.4907 9.9172 9.9172 k = 0.5147-0.0085 0.5884 ( 3253 PWs) bands (ev): -23.1379 -23.1379 -10.8928 -10.8928 -7.8948 -7.8948 -7.0876 -7.0876 -6.9799 -6.9799 0.5691 0.5691 0.9693 0.9693 1.0318 1.0318 8.1900 8.1900 8.4954 8.4954 9.5058 9.5058 9.8968 9.8968 k = 0.5074-0.0042 0.6004 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8927 -10.8927 -7.8949 -7.8949 -7.0880 -7.0880 -6.9796 -6.9796 0.5691 0.5691 0.9715 0.9715 1.0290 1.0290 8.2621 8.2621 8.4180 8.4180 9.5170 9.5170 9.8819 9.8819 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8927 -10.8927 -7.8949 -7.8949 -7.0881 -7.0881 -6.9795 -6.9795 0.5691 0.5691 0.9723 0.9723 1.0280 1.0280 8.3219 8.3219 8.3565 8.3565 9.5215 9.5215 9.8762 9.8762 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8927 -10.8927 -7.8949 -7.8949 -7.0881 -7.0881 -6.9795 -6.9795 0.5691 0.5691 0.9723 0.9723 1.0280 1.0280 8.3219 8.3219 8.3565 8.3565 9.5215 9.5215 9.8762 9.8762 k = 0.5000 0.0087 0.6000 ( 3248 PWs) bands (ev): -23.1379 -23.1379 -10.8929 -10.8929 -7.8947 -7.8947 -7.0878 -7.0878 -6.9794 -6.9794 0.5684 0.5684 0.9711 0.9711 1.0286 1.0286 8.3225 8.3225 8.3570 8.3570 9.5239 9.5239 9.8779 9.8779 k = 0.5000 0.0175 0.5876 ( 3252 PWs) bands (ev): -23.1379 -23.1379 -10.8934 -10.8934 -7.8941 -7.8941 -7.0869 -7.0869 -6.9792 -6.9792 0.5662 0.5662 0.9678 0.9678 1.0305 1.0305 8.3237 8.3237 8.3590 8.3590 9.5314 9.5314 9.8830 9.8830 k = 0.5000 0.0262 0.5753 ( 3246 PWs) bands (ev): -23.1379 -23.1379 -10.8942 -10.8942 -7.8931 -7.8931 -7.0853 -7.0853 -6.9788 -6.9788 0.5626 0.5626 0.9629 0.9629 1.0332 1.0332 8.3249 8.3249 8.3631 8.3631 9.5437 9.5437 9.8913 9.8913 k = 0.5000 0.0350 0.5629 ( 3238 PWs) bands (ev): -23.1380 -23.1380 -10.8953 -10.8953 -7.8917 -7.8917 -7.0830 -7.0830 -6.9782 -6.9782 0.5575 0.5575 0.9566 0.9566 1.0363 1.0363 8.3250 8.3250 8.3703 8.3703 9.5610 9.5610 9.9030 9.9030 k = 0.5000 0.0437 0.5505 ( 3238 PWs) bands (ev): -23.1380 -23.1380 -10.8967 -10.8967 -7.8899 -7.8899 -7.0802 -7.0802 -6.9775 -6.9775 0.5510 0.5510 0.9496 0.9496 1.0394 1.0394 8.3236 8.3236 8.3811 8.3811 9.5830 9.5830 9.9177 9.9177 k = 0.5000 0.0525 0.5381 ( 3238 PWs) bands (ev): -23.1381 -23.1381 -10.8984 -10.8984 -7.8878 -7.8878 -7.0768 -7.0768 -6.9767 -6.9767 0.5431 0.5431 0.9420 0.9420 1.0424 1.0424 8.3206 8.3206 8.3953 8.3953 9.6097 9.6097 9.9355 9.9355 k = 0.5000 0.0612 0.5258 ( 3242 PWs) bands (ev): -23.1382 -23.1382 -10.9004 -10.9004 -7.8853 -7.8853 -7.0729 -7.0729 -6.9757 -6.9757 0.5338 0.5338 0.9340 0.9340 1.0451 1.0451 8.3162 8.3162 8.4125 8.4125 9.6409 9.6409 9.9561 9.9561 k = 0.5000 0.0700 0.5134 ( 3238 PWs) bands (ev): -23.1383 -23.1383 -10.9026 -10.9026 -7.8826 -7.8826 -7.0684 -7.0684 -6.9745 -6.9745 0.5231 0.5231 0.9260 0.9260 1.0475 1.0475 8.3108 8.3108 8.4325 8.4325 9.6766 9.6766 9.9794 9.9794 k = 0.5000 0.0787 0.5010 ( 3240 PWs) bands (ev): -23.1383 -23.1383 -10.9050 -10.9050 -7.8795 -7.8795 -7.0635 -7.0635 -6.9732 -6.9732 0.5112 0.5112 0.9178 0.9178 1.0495 1.0495 8.3043 8.3043 8.4549 8.4549 9.7165 9.7165 10.0051 10.0051 k = 0.5000 0.0875 0.4887 ( 3242 PWs) bands (ev): -23.1385 -23.1385 -10.9077 -10.9077 -7.8762 -7.8762 -7.0582 -7.0582 -6.9718 -6.9718 0.4981 0.4981 0.9098 0.9098 1.0512 1.0512 8.2968 8.2968 8.4795 8.4795 9.7604 9.7604 10.0331 10.0331 k = 0.5000 0.0962 0.4763 ( 3246 PWs) bands (ev): -23.1386 -23.1386 -10.9105 -10.9105 -7.8727 -7.8727 -7.0525 -7.0525 -6.9703 -6.9703 0.4838 0.4838 0.9019 0.9019 1.0525 1.0525 8.2884 8.2884 8.5060 8.5060 9.8082 9.8082 10.0632 10.0632 k = 0.5000 0.1050 0.4639 ( 3240 PWs) bands (ev): -23.1387 -23.1387 -10.9135 -10.9135 -7.8690 -7.8690 -7.0465 -7.0465 -6.9686 -6.9686 0.4686 0.4686 0.8943 0.8943 1.0535 1.0535 8.2792 8.2792 8.5340 8.5340 9.8597 9.8597 10.0950 10.0950 k = 0.5000 0.1137 0.4515 ( 3238 PWs) bands (ev): -23.1388 -23.1388 -10.9166 -10.9166 -7.8651 -7.8651 -7.0402 -7.0402 -6.9668 -6.9668 0.4525 0.4525 0.8869 0.8869 1.0541 1.0541 8.2692 8.2692 8.5634 8.5634 9.9144 9.9144 10.1284 10.1284 k = 0.5000 0.1225 0.4392 ( 3232 PWs) bands (ev): -23.1389 -23.1389 -10.9198 -10.9198 -7.8612 -7.8612 -7.0338 -7.0338 -6.9649 -6.9649 0.4356 0.4356 0.8799 0.8799 1.0544 1.0544 8.2584 8.2584 8.5938 8.5938 9.9723 9.9723 10.1631 10.1631 k = 0.5000 0.1312 0.4268 ( 3238 PWs) bands (ev): -23.1391 -23.1391 -10.9231 -10.9231 -7.8571 -7.8571 -7.0272 -7.0272 -6.9628 -6.9628 0.4182 0.4182 0.8732 0.8732 1.0545 1.0545 8.2469 8.2469 8.6249 8.6249 10.0329 10.0329 10.1989 10.1989 k = 0.5000 0.1400 0.4144 ( 3238 PWs) bands (ev): -23.1392 -23.1392 -10.9263 -10.9263 -7.8531 -7.8531 -7.0206 -7.0206 -6.9607 -6.9607 0.4005 0.4005 0.8668 0.8668 1.0544 1.0544 8.2348 8.2348 8.6564 8.6564 10.0959 10.0959 10.2355 10.2355 k = 0.5000 0.1487 0.4021 ( 3238 PWs) bands (ev): -23.1393 -23.1393 -10.9296 -10.9296 -7.8490 -7.8490 -7.0140 -7.0140 -6.9585 -6.9585 0.3825 0.3825 0.8608 0.8608 1.0541 1.0541 8.2221 8.2221 8.6878 8.6878 10.1607 10.1607 10.2728 10.2728 k = 0.5000 0.1575 0.3897 ( 3244 PWs) bands (ev): -23.1395 -23.1395 -10.9329 -10.9329 -7.8450 -7.8450 -7.0075 -7.0075 -6.9562 -6.9562 0.3645 0.3645 0.8551 0.8551 1.0537 1.0537 8.2090 8.2090 8.7189 8.7189 10.2270 10.2270 10.3106 10.3106 k = 0.5000 0.1662 0.3773 ( 3244 PWs) bands (ev): -23.1396 -23.1396 -10.9361 -10.9361 -7.8411 -7.8411 -7.0012 -7.0012 -6.9538 -6.9538 0.3467 0.3467 0.8498 0.8498 1.0531 1.0531 8.1956 8.1956 8.7493 8.7493 10.2939 10.2939 10.3489 10.3489 k = 0.5000 0.1750 0.3649 ( 3244 PWs) bands (ev): -23.1397 -23.1397 -10.9393 -10.9393 -7.8372 -7.8372 -6.9952 -6.9952 -6.9513 -6.9513 0.3292 0.3292 0.8449 0.8449 1.0524 1.0524 8.1821 8.1821 8.7787 8.7787 10.3602 10.3602 10.3878 10.3878 k = 0.5000 0.1837 0.3526 ( 3244 PWs) bands (ev): -23.1398 -23.1398 -10.9423 -10.9423 -7.8335 -7.8335 -6.9894 -6.9894 -6.9487 -6.9487 0.3122 0.3122 0.8404 0.8404 1.0517 1.0517 8.1686 8.1686 8.8067 8.8067 10.4191 10.4191 10.4330 10.4330 k = 0.5000 0.1925 0.3402 ( 3238 PWs) bands (ev): -23.1399 -23.1399 -10.9452 -10.9452 -7.8300 -7.8300 -6.9841 -6.9841 -6.9461 -6.9461 0.2960 0.2960 0.8362 0.8362 1.0509 1.0509 8.1552 8.1552 8.8331 8.8331 10.4605 10.4605 10.4929 10.4929 k = 0.5000 0.2012 0.3278 ( 3238 PWs) bands (ev): -23.1401 -23.1401 -10.9479 -10.9479 -7.8267 -7.8267 -6.9792 -6.9792 -6.9434 -6.9434 0.2805 0.2805 0.8323 0.8323 1.0502 1.0502 8.1422 8.1422 8.8577 8.8577 10.4985 10.4985 10.5512 10.5512 k = 0.5000 0.2099 0.3155 ( 3242 PWs) bands (ev): -23.1402 -23.1402 -10.9505 -10.9505 -7.8236 -7.8236 -6.9748 -6.9748 -6.9407 -6.9407 0.2660 0.2660 0.8288 0.8288 1.0494 1.0494 8.1298 8.1298 8.8801 8.8801 10.5355 10.5355 10.6032 10.6032 k = 0.5000 0.2187 0.3031 ( 3244 PWs) bands (ev): -23.1403 -23.1403 -10.9528 -10.9528 -7.8208 -7.8208 -6.9710 -6.9710 -6.9380 -6.9380 0.2527 0.2527 0.8257 0.8257 1.0487 1.0487 8.1180 8.1180 8.9003 8.9003 10.5716 10.5716 10.6466 10.6466 k = 0.5000 0.2274 0.2907 ( 3240 PWs) bands (ev): -23.1403 -23.1403 -10.9549 -10.9549 -7.8183 -7.8183 -6.9676 -6.9676 -6.9353 -6.9353 0.2406 0.2406 0.8229 0.8229 1.0480 1.0480 8.1072 8.1072 8.9182 8.9182 10.6064 10.6064 10.6804 10.6804 k = 0.5000 0.2362 0.2784 ( 3242 PWs) bands (ev): -23.1404 -23.1404 -10.9568 -10.9568 -7.8160 -7.8160 -6.9648 -6.9648 -6.9329 -6.9329 0.2299 0.2299 0.8205 0.8205 1.0474 1.0474 8.0974 8.0974 8.9337 8.9337 10.6394 10.6394 10.7053 10.7053 k = 0.5000 0.2449 0.2660 ( 3242 PWs) bands (ev): -23.1405 -23.1405 -10.9584 -10.9584 -7.8141 -7.8141 -6.9625 -6.9625 -6.9306 -6.9306 0.2207 0.2207 0.8185 0.8185 1.0469 1.0469 8.0888 8.0888 8.9467 8.9467 10.6699 10.6699 10.7230 10.7230 k = 0.5000 0.2537 0.2536 ( 3238 PWs) bands (ev): -23.1405 -23.1405 -10.9597 -10.9597 -7.8125 -7.8125 -6.9606 -6.9606 -6.9287 -6.9287 0.2130 0.2130 0.8168 0.8168 1.0464 1.0464 8.0816 8.0816 8.9574 8.9574 10.6972 10.6972 10.7354 10.7354 k = 0.5000 0.2624 0.2412 ( 3238 PWs) bands (ev): -23.1406 -23.1406 -10.9607 -10.9607 -7.8112 -7.8112 -6.9592 -6.9592 -6.9271 -6.9271 0.2070 0.2070 0.8155 0.8155 1.0461 1.0461 8.0759 8.0759 8.9656 8.9656 10.7200 10.7200 10.7441 10.7441 k = 0.5000 0.2712 0.2289 ( 3240 PWs) bands (ev): -23.1406 -23.1406 -10.9615 -10.9615 -7.8103 -7.8103 -6.9582 -6.9582 -6.9259 -6.9259 0.2027 0.2027 0.8146 0.8146 1.0458 1.0458 8.0717 8.0717 8.9714 8.9714 10.7369 10.7369 10.7503 10.7503 k = 0.5000 0.2799 0.2165 ( 3232 PWs) bands (ev): -23.1406 -23.1406 -10.9619 -10.9619 -7.8098 -7.8098 -6.9576 -6.9576 -6.9252 -6.9252 0.2000 0.2000 0.8140 0.8140 1.0456 1.0456 8.0692 8.0692 8.9749 8.9749 10.7462 10.7462 10.7553 10.7553 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -23.1406 -23.1406 -10.9621 -10.9621 -7.8096 -7.8096 -6.9574 -6.9574 -6.9250 -6.9250 0.1992 0.1992 0.8139 0.8139 1.0456 1.0456 8.0683 8.0683 8.9761 8.9761 10.7487 10.7487 10.7576 10.7576 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -23.1406 -23.1406 -10.9621 -10.9621 -7.8096 -7.8096 -6.9574 -6.9574 -6.9250 -6.9250 0.1992 0.1992 0.8139 0.8139 1.0456 1.0456 8.0683 8.0683 8.9761 8.9761 10.7487 10.7487 10.7576 10.7576 k = 0.4957 0.2862 0.2182 ( 3234 PWs) bands (ev): -23.1406 -23.1406 -10.9619 -10.9619 -7.8098 -7.8098 -6.9576 -6.9576 -6.9252 -6.9252 0.2000 0.2000 0.8140 0.8140 1.0456 1.0456 8.0692 8.0692 8.9750 8.9750 10.7462 10.7462 10.7554 10.7554 k = 0.4914 0.2837 0.2323 ( 3238 PWs) bands (ev): -23.1406 -23.1406 -10.9615 -10.9615 -7.8103 -7.8103 -6.9582 -6.9582 -6.9259 -6.9259 0.2026 0.2026 0.8146 0.8146 1.0458 1.0458 8.0716 8.0716 8.9716 8.9716 10.7370 10.7370 10.7507 10.7507 k = 0.4871 0.2812 0.2464 ( 3238 PWs) bands (ev): -23.1406 -23.1406 -10.9608 -10.9608 -7.8112 -7.8112 -6.9592 -6.9592 -6.9270 -6.9270 0.2068 0.2068 0.8155 0.8155 1.0460 1.0460 8.0756 8.0756 8.9659 8.9659 10.7196 10.7196 10.7458 10.7458 k = 0.4828 0.2787 0.2604 ( 3235 PWs) bands (ev): -23.1405 -23.1405 -10.9598 -10.9598 -7.8124 -7.8124 -6.9605 -6.9605 -6.9286 -6.9286 0.2127 0.2127 0.8167 0.8167 1.0464 1.0464 8.0812 8.0812 8.9579 8.9579 10.6950 10.6950 10.7406 10.7406 k = 0.4784 0.2762 0.2745 ( 3238 PWs) bands (ev): -23.1405 -23.1405 -10.9585 -10.9585 -7.8140 -7.8140 -6.9623 -6.9623 -6.9305 -6.9305 0.2201 0.2201 0.8184 0.8184 1.0468 1.0468 8.0882 8.0882 8.9477 8.9477 10.6641 10.6641 10.7354 10.7354 k = 0.4741 0.2737 0.2886 ( 3242 PWs) bands (ev): -23.1404 -23.1404 -10.9569 -10.9569 -7.8158 -7.8158 -6.9646 -6.9646 -6.9327 -6.9327 0.2291 0.2291 0.8203 0.8203 1.0474 1.0474 8.0963 8.0963 8.9353 8.9353 10.6278 10.6278 10.7307 10.7307 k = 0.4698 0.2713 0.3027 ( 3242 PWs) bands (ev): -23.1404 -23.1404 -10.9551 -10.9551 -7.8180 -7.8180 -6.9673 -6.9673 -6.9351 -6.9351 0.2395 0.2395 0.8227 0.8227 1.0480 1.0480 8.1055 8.1055 8.9208 8.9208 10.5868 10.5868 10.7269 10.7269 k = 0.4655 0.2688 0.3167 ( 3240 PWs) bands (ev): -23.1403 -23.1403 -10.9530 -10.9530 -7.8205 -7.8205 -6.9705 -6.9705 -6.9377 -6.9377 0.2513 0.2513 0.8253 0.8253 1.0486 1.0486 8.1153 8.1153 8.9045 8.9045 10.5422 10.5422 10.7246 10.7246 k = 0.4612 0.2663 0.3308 ( 3246 PWs) bands (ev): -23.1402 -23.1402 -10.9508 -10.9508 -7.8232 -7.8232 -6.9741 -6.9741 -6.9404 -6.9404 0.2643 0.2643 0.8284 0.8284 1.0494 1.0494 8.1254 8.1254 8.8869 8.8869 10.4948 10.4948 10.7241 10.7241 k = 0.4569 0.2638 0.3449 ( 3248 PWs) bands (ev): -23.1401 -23.1401 -10.9483 -10.9483 -7.8262 -7.8262 -6.9783 -6.9783 -6.9432 -6.9432 0.2784 0.2784 0.8317 0.8317 1.0501 1.0501 8.1350 8.1350 8.8687 8.8687 10.4455 10.4455 10.7257 10.7257 k = 0.4526 0.2613 0.3590 ( 3240 PWs) bands (ev): -23.1400 -23.1400 -10.9456 -10.9456 -7.8295 -7.8295 -6.9829 -6.9829 -6.9461 -6.9461 0.2935 0.2935 0.8354 0.8354 1.0510 1.0510 8.1434 8.1434 8.8507 8.8507 10.3951 10.3951 10.7294 10.7294 k = 0.4483 0.2588 0.3731 ( 3233 PWs) bands (ev): -23.1398 -23.1398 -10.9428 -10.9428 -7.8329 -7.8329 -6.9879 -6.9879 -6.9489 -6.9489 0.3095 0.3095 0.8394 0.8394 1.0518 1.0518 8.1497 8.1497 8.8341 8.8341 10.3443 10.3443 10.7315 10.7315 k = 0.4440 0.2563 0.3871 ( 3235 PWs) bands (ev): -23.1397 -23.1397 -10.9398 -10.9398 -7.8365 -7.8365 -6.9932 -6.9932 -6.9517 -6.9517 0.3263 0.3263 0.8438 0.8438 1.0527 1.0527 8.1527 8.1527 8.8204 8.8204 10.2939 10.2939 10.6864 10.6864 k = 0.4397 0.2538 0.4012 ( 3233 PWs) bands (ev): -23.1396 -23.1396 -10.9368 -10.9368 -7.8403 -7.8403 -6.9988 -6.9988 -6.9545 -6.9545 0.3436 0.3436 0.8484 0.8484 1.0536 1.0536 8.1511 8.1511 8.8112 8.8112 10.2443 10.2443 10.6237 10.6237 k = 0.4353 0.2513 0.4153 ( 3233 PWs) bands (ev): -23.1395 -23.1395 -10.9336 -10.9336 -7.8441 -7.8441 -7.0046 -7.0046 -6.9574 -6.9574 0.3613 0.3613 0.8533 0.8533 1.0546 1.0546 8.1439 8.1439 8.8079 8.8079 10.1960 10.1960 10.5598 10.5598 k = 0.4310 0.2489 0.4294 ( 3237 PWs) bands (ev): -23.1394 -23.1394 -10.9304 -10.9304 -7.8481 -7.8481 -7.0105 -7.0105 -6.9601 -6.9601 0.3793 0.3793 0.8585 0.8585 1.0555 1.0555 8.1302 8.1302 8.8117 8.8117 10.1494 10.1494 10.4954 10.4954 k = 0.4267 0.2464 0.4434 ( 3238 PWs) bands (ev): -23.1392 -23.1392 -10.9271 -10.9271 -7.8521 -7.8521 -7.0165 -7.0165 -6.9629 -6.9629 0.3974 0.3974 0.8640 0.8640 1.0565 1.0565 8.1097 8.1097 8.8233 8.8233 10.1046 10.1046 10.4309 10.4309 k = 0.4224 0.2439 0.4575 ( 3236 PWs) bands (ev): -23.1391 -23.1391 -10.9238 -10.9238 -7.8561 -7.8561 -7.0225 -7.0225 -6.9657 -6.9657 0.4155 0.4155 0.8696 0.8696 1.0576 1.0576 8.0826 8.0826 8.8429 8.8429 10.0615 10.0615 10.3668 10.3668 k = 0.4181 0.2414 0.4716 ( 3241 PWs) bands (ev): -23.1390 -23.1390 -10.9205 -10.9205 -7.8601 -7.8601 -7.0284 -7.0284 -6.9684 -6.9684 0.4334 0.4334 0.8755 0.8755 1.0587 1.0587 8.0498 8.0498 8.8700 8.8700 10.0195 10.0195 10.3041 10.3041 k = 0.4138 0.2389 0.4857 ( 3239 PWs) bands (ev): -23.1389 -23.1389 -10.9173 -10.9173 -7.8640 -7.8640 -7.0341 -7.0341 -6.9711 -6.9711 0.4509 0.4509 0.8815 0.8815 1.0599 1.0599 8.0122 8.0122 8.9041 8.9041 9.9777 9.9777 10.2442 10.2442 k = 0.4095 0.2364 0.4998 ( 3240 PWs) bands (ev): -23.1387 -23.1387 -10.9142 -10.9142 -7.8678 -7.8678 -7.0397 -7.0397 -6.9738 -6.9738 0.4680 0.4680 0.8876 0.8876 1.0613 1.0613 7.9708 7.9708 8.9444 8.9444 9.9342 9.9342 10.1894 10.1894 k = 0.4052 0.2339 0.5138 ( 3238 PWs) bands (ev): -23.1386 -23.1386 -10.9111 -10.9111 -7.8715 -7.8715 -7.0450 -7.0450 -6.9764 -6.9764 0.4844 0.4844 0.8937 0.8937 1.0629 1.0629 7.9266 7.9266 8.9901 8.9901 9.8867 9.8867 10.1426 10.1426 k = 0.4009 0.2314 0.5279 ( 3234 PWs) bands (ev): -23.1385 -23.1385 -10.9082 -10.9082 -7.8750 -7.8750 -7.0500 -7.0500 -6.9790 -6.9790 0.5000 0.5000 0.8999 0.8999 1.0648 1.0648 7.8805 7.8805 9.0404 9.0404 9.8330 9.8330 10.1064 10.1064 k = 0.3966 0.2289 0.5420 ( 3231 PWs) bands (ev): -23.1384 -23.1384 -10.9054 -10.9054 -7.8784 -7.8784 -7.0547 -7.0547 -6.9815 -6.9815 0.5148 0.5148 0.9059 0.9059 1.0670 1.0670 7.8334 7.8334 9.0947 9.0947 9.7723 9.7723 10.0820 10.0820 k = 0.3922 0.2265 0.5561 ( 3228 PWs) bands (ev): -23.1383 -23.1383 -10.9027 -10.9027 -7.8815 -7.8815 -7.0589 -7.0589 -6.9840 -6.9840 0.5286 0.5286 0.9117 0.9117 1.0696 1.0696 7.7858 7.7858 9.1522 9.1522 9.7053 9.7053 10.0694 10.0694 k = 0.3879 0.2240 0.5701 ( 3228 PWs) bands (ev): -23.1383 -23.1383 -10.9003 -10.9003 -7.8843 -7.8843 -7.0627 -7.0627 -6.9863 -6.9863 0.5412 0.5412 0.9173 0.9173 1.0728 1.0728 7.7383 7.7383 9.2124 9.2124 9.6334 9.6334 10.0677 10.0677 k = 0.3836 0.2215 0.5842 ( 3228 PWs) bands (ev): -23.1382 -23.1382 -10.8980 -10.8980 -7.8869 -7.8869 -7.0661 -7.0661 -6.9886 -6.9886 0.5527 0.5527 0.9226 0.9226 1.0765 1.0765 7.6914 7.6914 9.2741 9.2741 9.5584 9.5584 10.0759 10.0759 k = 0.3793 0.2190 0.5983 ( 3232 PWs) bands (ev): -23.1382 -23.1382 -10.8960 -10.8960 -7.8892 -7.8892 -7.0690 -7.0690 -6.9908 -6.9908 0.5629 0.5629 0.9276 0.9276 1.0809 1.0809 7.6455 7.6455 9.3343 9.3343 9.4838 9.4838 10.0936 10.0936 k = 0.3750 0.2165 0.6124 ( 3238 PWs) bands (ev): -23.1381 -23.1381 -10.8942 -10.8942 -7.8912 -7.8912 -7.0714 -7.0714 -6.9928 -6.9928 0.5718 0.5718 0.9321 0.9321 1.0859 1.0859 7.6010 7.6010 9.3621 9.3621 9.4411 9.4411 10.1201 10.1201 k = 0.6250-0.0722 0.4082 ( 3238 PWs) bands (ev): -23.1381 -23.1381 -10.8942 -10.8942 -7.8912 -7.8912 -7.0714 -7.0714 -6.9928 -6.9928 0.5718 0.5718 0.9321 0.9321 1.0859 1.0859 7.6010 7.6010 9.3621 9.3621 9.4411 9.4411 10.1201 10.1201 k = 0.6176-0.0849 0.4082 ( 3230 PWs) bands (ev): -23.1381 -23.1381 -10.8913 -10.8913 -7.8943 -7.8943 -7.0749 -7.0749 -6.9962 -6.9962 0.5853 0.5853 0.9399 0.9399 1.0958 1.0958 7.5272 7.5272 9.2791 9.2791 9.4995 9.4995 10.1735 10.1735 k = 0.6103-0.0976 0.4082 ( 3234 PWs) bands (ev): -23.1381 -23.1381 -10.8885 -10.8885 -7.8972 -7.8972 -7.0783 -7.0783 -6.9995 -6.9995 0.5976 0.5976 0.9483 0.9483 1.1067 1.1067 7.4554 7.4554 9.1832 9.1832 9.5743 9.5743 10.2271 10.2271 k = 0.6029-0.1104 0.4082 ( 3242 PWs) bands (ev): -23.1380 -23.1380 -10.8858 -10.8858 -7.9001 -7.9001 -7.0816 -7.0816 -7.0027 -7.0027 0.6087 0.6087 0.9572 0.9572 1.1186 1.1186 7.3861 7.3861 9.0891 9.0891 9.6517 9.6517 10.2800 10.2800 k = 0.5956-0.1231 0.4082 ( 3250 PWs) bands (ev): -23.1380 -23.1380 -10.8832 -10.8832 -7.9028 -7.9028 -7.0847 -7.0847 -7.0057 -7.0057 0.6185 0.6185 0.9665 0.9665 1.1312 1.1312 7.3199 7.3199 8.9989 8.9989 9.7299 9.7299 10.3315 10.3315 k = 0.5882-0.1358 0.4082 ( 3254 PWs) bands (ev): -23.1380 -23.1380 -10.8807 -10.8807 -7.9054 -7.9054 -7.0877 -7.0877 -7.0086 -7.0086 0.6269 0.6269 0.9760 0.9760 1.1445 1.1445 7.2571 7.2571 8.9133 8.9133 9.8083 9.8083 10.3810 10.3810 k = 0.5809-0.1486 0.4082 ( 3254 PWs) bands (ev): -23.1380 -23.1380 -10.8783 -10.8783 -7.9079 -7.9079 -7.0904 -7.0904 -7.0113 -7.0113 0.6342 0.6342 0.9855 0.9855 1.1582 1.1582 7.1981 7.1981 8.8331 8.8331 9.8863 9.8863 10.4280 10.4280 k = 0.5735-0.1613 0.4082 ( 3262 PWs) bands (ev): -23.1380 -23.1380 -10.8761 -10.8761 -7.9101 -7.9101 -7.0930 -7.0930 -7.0138 -7.0138 0.6403 0.6403 0.9948 0.9948 1.1720 1.1720 7.1431 7.1431 8.7585 8.7585 9.9634 9.9634 10.4721 10.4721 k = 0.5662-0.1741 0.4082 ( 3252 PWs) bands (ev): -23.1380 -23.1380 -10.8740 -10.8740 -7.9122 -7.9122 -7.0953 -7.0953 -7.0162 -7.0162 0.6453 0.6453 1.0037 1.0037 1.1857 1.1857 7.0925 7.0925 8.6901 8.6901 10.0389 10.0389 10.5130 10.5130 k = 0.5588-0.1868 0.4082 ( 3250 PWs) bands (ev): -23.1380 -23.1380 -10.8721 -10.8721 -7.9142 -7.9142 -7.0975 -7.0975 -7.0183 -7.0183 0.6495 0.6495 1.0121 1.0121 1.1989 1.1989 7.0465 7.0465 8.6280 8.6280 10.1119 10.1119 10.5504 10.5504 k = 0.5515-0.1995 0.4082 ( 3256 PWs) bands (ev): -23.1380 -23.1380 -10.8704 -10.8704 -7.9159 -7.9159 -7.0994 -7.0994 -7.0202 -7.0202 0.6528 0.6528 1.0198 1.0198 1.2115 1.2115 7.0054 7.0054 8.5727 8.5727 10.1816 10.1816 10.5839 10.5839 k = 0.5441-0.2123 0.4082 ( 3256 PWs) bands (ev): -23.1380 -23.1380 -10.8689 -10.8689 -7.9174 -7.9174 -7.1010 -7.1010 -7.0219 -7.0219 0.6555 0.6555 1.0267 1.0267 1.2231 1.2231 6.9692 6.9692 8.5243 8.5243 10.2467 10.2467 10.5632 10.5632 k = 0.5368-0.2250 0.4082 ( 3262 PWs) bands (ev): -23.1380 -23.1380 -10.8676 -10.8676 -7.9187 -7.9187 -7.1025 -7.1025 -7.0233 -7.0233 0.6576 0.6576 1.0326 1.0326 1.2334 1.2334 6.9383 6.9383 8.4830 8.4830 10.3059 10.3059 10.5329 10.5329 k = 0.5294-0.2377 0.4082 ( 3266 PWs) bands (ev): -23.1380 -23.1380 -10.8665 -10.8665 -7.9197 -7.9197 -7.1037 -7.1037 -7.0245 -7.0245 0.6593 0.6593 1.0376 1.0376 1.2422 1.2422 6.9128 6.9128 8.4489 8.4489 10.3578 10.3578 10.5079 10.5079 k = 0.5221-0.2505 0.4082 ( 3262 PWs) bands (ev): -23.1380 -23.1380 -10.8657 -10.8657 -7.9206 -7.9206 -7.1046 -7.1046 -7.0254 -7.0254 0.6604 0.6604 1.0415 1.0415 1.2493 1.2493 6.8928 6.8928 8.4223 8.4223 10.4006 10.4006 10.4886 10.4886 k = 0.5147-0.2632 0.4082 ( 3262 PWs) bands (ev): -23.1380 -23.1380 -10.8651 -10.8651 -7.9212 -7.9212 -7.1052 -7.1052 -7.0261 -7.0261 0.6612 0.6612 1.0443 1.0443 1.2544 1.2544 6.8784 6.8784 8.4033 8.4033 10.4327 10.4327 10.4746 10.4746 k = 0.5074-0.2759 0.4082 ( 3250 PWs) bands (ev): -23.1380 -23.1380 -10.8647 -10.8647 -7.9215 -7.9215 -7.1056 -7.1056 -7.0265 -7.0265 0.6617 0.6617 1.0460 1.0460 1.2576 1.2576 6.8698 6.8698 8.3918 8.3918 10.4527 10.4527 10.4662 10.4662 k = 0.5000-0.2887 0.4082 ( 3250 PWs) bands (ev): -23.1380 -23.1380 -10.8646 -10.8646 -7.9216 -7.9216 -7.1058 -7.1058 -7.0266 -7.0266 0.6619 0.6619 1.0466 1.0466 1.2587 1.2587 6.8669 6.8669 8.3880 8.3880 10.4597 10.4597 10.4632 10.4632 Writing output data file RbBr.save init_run : 0.17s CPU 0.49s WALL ( 1 calls) electrons : 57.63s CPU 59.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 57.63s CPU 59.73s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 310 calls) cegterg : 51.62s CPU 52.40s WALL ( 396 calls) Called by sum_band: Called by *egterg: h_psi : 34.94s CPU 35.51s WALL ( 6500 calls) s_psi : 0.56s CPU 0.60s WALL ( 6500 calls) g_psi : 0.10s CPU 0.08s WALL ( 5794 calls) cdiaghg : 16.07s CPU 16.42s WALL ( 6104 calls) cegterg:over : 1.16s CPU 1.21s WALL ( 5794 calls) cegterg:upda : 1.08s CPU 1.01s WALL ( 5794 calls) cegterg:last : 0.54s CPU 0.51s WALL ( 1027 calls) cdiaghg:chol : 0.86s CPU 0.85s WALL ( 6104 calls) cdiaghg:inve : 0.24s CPU 0.25s WALL ( 6104 calls) cdiaghg:para : 1.20s CPU 1.10s WALL ( 12208 calls) Called by h_psi: h_psi:vloc : 33.60s CPU 34.06s WALL ( 6500 calls) h_psi:vnl : 1.33s CPU 1.41s WALL ( 6500 calls) add_vuspsi : 0.68s CPU 0.72s WALL ( 6500 calls) General routines calbec : 0.63s CPU 0.67s WALL ( 6500 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 32.02s CPU 32.30s WALL ( 322460 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.10s WALL ( 620 calls) Parallel routines fft_scatter : 10.34s CPU 10.31s WALL ( 322483 calls) PWSCF : 1m 5.15s CPU 1m33.66s WALL This run was terminated on: 16: 5:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=