Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:43 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: ./ZrSi.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 12 1155 1155 176 Max 44 44 13 1160 1160 182 Sum 1579 1579 453 41685 41685 6417 bravais-lattice index = 14 lattice parameter (alat) = 10.4457 a.u. unit-cell volume = 871.2025 (a.u.)^3 number of atoms/cell = 4 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 = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.445711 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.288692 celldm(5)= -0.288692 celldm(6)= -0.422616 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.422616 0.906309 0.000000 ) a(3) = ( -0.288692 -0.453154 0.843391 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.466305 0.592845 ) b(2) = ( 0.000000 1.103377 0.592845 ) b(3) = ( 0.000000 0.000000 1.185690 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2113081 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4531544 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2886919 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4531544 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 302 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 2) = ( 0.0000000 0.0000000 0.0174366), wk = 0.0033113 k( 3) = ( 0.0000000 0.0000000 0.0348732), wk = 0.0033113 k( 4) = ( 0.0000000 0.0000000 0.0523099), wk = 0.0033113 k( 5) = ( 0.0000000 0.0000000 0.0697465), wk = 0.0033113 k( 6) = ( 0.0000000 0.0000000 0.0871831), wk = 0.0033113 k( 7) = ( 0.0000000 0.0000000 0.1046197), wk = 0.0033113 k( 8) = ( 0.0000000 0.0000000 0.1220563), wk = 0.0033113 k( 9) = ( 0.0000000 0.0000000 0.1394929), wk = 0.0033113 k( 10) = ( 0.0000000 0.0000000 0.1569295), wk = 0.0033113 k( 11) = ( 0.0000000 0.0000000 0.1743662), wk = 0.0033113 k( 12) = ( 0.0000000 0.0000000 0.1918028), wk = 0.0033113 k( 13) = ( 0.0000000 0.0000000 0.2092394), wk = 0.0033113 k( 14) = ( 0.0000000 0.0000000 0.2266760), wk = 0.0033113 k( 15) = ( 0.0000000 0.0000000 0.2441126), wk = 0.0033113 k( 16) = ( 0.0000000 0.0000000 0.2615492), wk = 0.0033113 k( 17) = ( 0.0000000 0.0000000 0.2789859), wk = 0.0033113 k( 18) = ( 0.0000000 0.0000000 0.2964225), wk = 0.0033113 k( 19) = ( 0.0000000 0.0000000 0.3138591), wk = 0.0033113 k( 20) = ( 0.0000000 0.0000000 0.3312957), wk = 0.0033113 k( 21) = ( 0.0000000 0.0000000 0.3487323), wk = 0.0033113 k( 22) = ( 0.0000000 0.0000000 0.3661689), wk = 0.0033113 k( 23) = ( 0.0000000 0.0000000 0.3836055), wk = 0.0033113 k( 24) = ( 0.0000000 0.0000000 0.4010422), wk = 0.0033113 k( 25) = ( 0.0000000 0.0000000 0.4184788), wk = 0.0033113 k( 26) = ( 0.0000000 0.0000000 0.4359154), wk = 0.0033113 k( 27) = ( 0.0000000 0.0000000 0.4533520), wk = 0.0033113 k( 28) = ( 0.0000000 0.0000000 0.4707886), wk = 0.0033113 k( 29) = ( 0.0000000 0.0000000 0.4882252), wk = 0.0033113 k( 30) = ( 0.0000000 0.0000000 0.5056619), wk = 0.0033113 k( 31) = ( 0.0000000 0.0000000 0.5230985), wk = 0.0033113 k( 32) = ( 0.0000000 0.0000000 0.5405351), wk = 0.0033113 k( 33) = ( 0.0000000 0.0000000 0.5579717), wk = 0.0033113 k( 34) = ( 0.0000000 0.0000000 0.5754083), wk = 0.0033113 k( 35) = ( 0.0000000 0.0000000 0.5928449), wk = 0.0033113 k( 36) = ( 0.0000000 0.0000000 0.5928449), wk = 0.0033113 k( 37) = ( -0.0147059 0.0093687 0.5928449), wk = 0.0033113 k( 38) = ( -0.0294118 0.0187374 0.5928449), wk = 0.0033113 k( 39) = ( -0.0441177 0.0281061 0.5928449), wk = 0.0033113 k( 40) = ( -0.0588235 0.0374748 0.5928449), wk = 0.0033113 k( 41) = ( -0.0735294 0.0468435 0.5928449), wk = 0.0033113 k( 42) = ( -0.0882353 0.0562122 0.5928449), wk = 0.0033113 k( 43) = ( -0.1029412 0.0655809 0.5928449), wk = 0.0033113 k( 44) = ( -0.1176471 0.0749496 0.5928449), wk = 0.0033113 k( 45) = ( -0.1323529 0.0843183 0.5928449), wk = 0.0033113 k( 46) = ( -0.1470588 0.0936870 0.5928449), wk = 0.0033113 k( 47) = ( -0.1617647 0.1030557 0.5928449), wk = 0.0033113 k( 48) = ( -0.1764706 0.1124244 0.5928449), wk = 0.0033113 k( 49) = ( -0.1911765 0.1217931 0.5928449), wk = 0.0033113 k( 50) = ( -0.2058823 0.1311618 0.5928449), wk = 0.0033113 k( 51) = ( -0.2205882 0.1405305 0.5928449), wk = 0.0033113 k( 52) = ( -0.2352941 0.1498992 0.5928449), wk = 0.0033113 k( 53) = ( -0.2500000 0.1592679 0.5928449), wk = 0.0033113 k( 54) = ( -0.2647059 0.1686366 0.5928449), wk = 0.0033113 k( 55) = ( -0.2794118 0.1780053 0.5928449), wk = 0.0033113 k( 56) = ( -0.2941177 0.1873741 0.5928449), wk = 0.0033113 k( 57) = ( -0.3088235 0.1967428 0.5928449), wk = 0.0033113 k( 58) = ( -0.3235294 0.2061115 0.5928449), wk = 0.0033113 k( 59) = ( -0.3382353 0.2154802 0.5928449), wk = 0.0033113 k( 60) = ( -0.3529412 0.2248489 0.5928449), wk = 0.0033113 k( 61) = ( -0.3676471 0.2342176 0.5928449), wk = 0.0033113 k( 62) = ( -0.3823529 0.2435863 0.5928449), wk = 0.0033113 k( 63) = ( -0.3970588 0.2529550 0.5928449), wk = 0.0033113 k( 64) = ( -0.4117647 0.2623237 0.5928449), wk = 0.0033113 k( 65) = ( -0.4264706 0.2716924 0.5928449), wk = 0.0033113 k( 66) = ( -0.4411765 0.2810611 0.5928449), wk = 0.0033113 k( 67) = ( -0.4558823 0.2904298 0.5928449), wk = 0.0033113 k( 68) = ( -0.4705882 0.2997985 0.5928449), wk = 0.0033113 k( 69) = ( -0.4852941 0.3091672 0.5928449), wk = 0.0033113 k( 70) = ( -0.5000000 0.3185359 0.5928449), wk = 0.0033113 k( 71) = ( -0.5000000 0.3185359 0.5928449), wk = 0.0033113 k( 72) = ( -0.4895833 0.3118997 0.5804940), wk = 0.0033113 k( 73) = ( -0.4791667 0.3052636 0.5681431), wk = 0.0033113 k( 74) = ( -0.4687500 0.2986274 0.5557921), wk = 0.0033113 k( 75) = ( -0.4583333 0.2919912 0.5434412), wk = 0.0033113 k( 76) = ( -0.4479167 0.2853551 0.5310903), wk = 0.0033113 k( 77) = ( -0.4375000 0.2787189 0.5187393), wk = 0.0033113 k( 78) = ( -0.4270833 0.2720827 0.5063884), wk = 0.0033113 k( 79) = ( -0.4166667 0.2654466 0.4940374), wk = 0.0033113 k( 80) = ( -0.4062500 0.2588104 0.4816865), wk = 0.0033113 k( 81) = ( -0.3958333 0.2521742 0.4693356), wk = 0.0033113 k( 82) = ( -0.3854167 0.2455381 0.4569846), wk = 0.0033113 k( 83) = ( -0.3750000 0.2389019 0.4446337), wk = 0.0033113 k( 84) = ( -0.3645833 0.2322658 0.4322828), wk = 0.0033113 k( 85) = ( -0.3541667 0.2256296 0.4199318), wk = 0.0033113 k( 86) = ( -0.3437500 0.2189934 0.4075809), wk = 0.0033113 k( 87) = ( -0.3333333 0.2123573 0.3952300), wk = 0.0033113 k( 88) = ( -0.3229167 0.2057211 0.3828790), wk = 0.0033113 k( 89) = ( -0.3125000 0.1990849 0.3705281), wk = 0.0033113 k( 90) = ( -0.3020833 0.1924488 0.3581771), wk = 0.0033113 k( 91) = ( -0.2916667 0.1858126 0.3458262), wk = 0.0033113 k( 92) = ( -0.2812500 0.1791764 0.3334753), wk = 0.0033113 k( 93) = ( -0.2708333 0.1725403 0.3211243), wk = 0.0033113 k( 94) = ( -0.2604167 0.1659041 0.3087734), wk = 0.0033113 k( 95) = ( -0.2500000 0.1592679 0.2964225), wk = 0.0033113 k( 96) = ( -0.2395833 0.1526318 0.2840715), wk = 0.0033113 k( 97) = ( -0.2291667 0.1459956 0.2717206), wk = 0.0033113 k( 98) = ( -0.2187500 0.1393595 0.2593697), wk = 0.0033113 k( 99) = ( -0.2083333 0.1327233 0.2470187), wk = 0.0033113 k( 100) = ( -0.1979167 0.1260871 0.2346678), wk = 0.0033113 k( 101) = ( -0.1875000 0.1194510 0.2223168), wk = 0.0033113 k( 102) = ( -0.1770833 0.1128148 0.2099659), wk = 0.0033113 k( 103) = ( -0.1666667 0.1061786 0.1976150), wk = 0.0033113 k( 104) = ( -0.1562500 0.0995425 0.1852640), wk = 0.0033113 k( 105) = ( -0.1458333 0.0929063 0.1729131), wk = 0.0033113 k( 106) = ( -0.1354167 0.0862701 0.1605622), wk = 0.0033113 k( 107) = ( -0.1250000 0.0796340 0.1482112), wk = 0.0033113 k( 108) = ( -0.1145833 0.0729978 0.1358603), wk = 0.0033113 k( 109) = ( -0.1041667 0.0663616 0.1235094), wk = 0.0033113 k( 110) = ( -0.0937500 0.0597255 0.1111584), wk = 0.0033113 k( 111) = ( -0.0833333 0.0530893 0.0988075), wk = 0.0033113 k( 112) = ( -0.0729167 0.0464532 0.0864566), wk = 0.0033113 k( 113) = ( -0.0625000 0.0398170 0.0741056), wk = 0.0033113 k( 114) = ( -0.0520833 0.0331808 0.0617547), wk = 0.0033113 k( 115) = ( -0.0416667 0.0265447 0.0494037), wk = 0.0033113 k( 116) = ( -0.0312500 0.0199085 0.0370528), wk = 0.0033113 k( 117) = ( -0.0208333 0.0132723 0.0247019), wk = 0.0033113 k( 118) = ( -0.0104167 0.0066362 0.0123509), wk = 0.0033113 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 121) = ( 0.0094360 0.0148116 -0.0000000), wk = 0.0033113 k( 122) = ( 0.0188721 0.0296232 -0.0000000), wk = 0.0033113 k( 123) = ( 0.0283081 0.0444348 -0.0000000), wk = 0.0033113 k( 124) = ( 0.0377442 0.0592464 -0.0000000), wk = 0.0033113 k( 125) = ( 0.0471802 0.0740579 -0.0000000), wk = 0.0033113 k( 126) = ( 0.0566163 0.0888695 -0.0000000), wk = 0.0033113 k( 127) = ( 0.0660523 0.1036811 -0.0000000), wk = 0.0033113 k( 128) = ( 0.0754884 0.1184927 -0.0000000), wk = 0.0033113 k( 129) = ( 0.0849244 0.1333043 -0.0000000), wk = 0.0033113 k( 130) = ( 0.0943605 0.1481159 -0.0000000), wk = 0.0033113 k( 131) = ( 0.1037965 0.1629275 -0.0000000), wk = 0.0033113 k( 132) = ( 0.1132326 0.1777391 -0.0000000), wk = 0.0033113 k( 133) = ( 0.1226686 0.1925507 -0.0000000), wk = 0.0033113 k( 134) = ( 0.1321046 0.2073623 -0.0000000), wk = 0.0033113 k( 135) = ( 0.1415407 0.2221739 -0.0000000), wk = 0.0033113 k( 136) = ( 0.1509767 0.2369854 -0.0000000), wk = 0.0033113 k( 137) = ( 0.1604128 0.2517970 -0.0000000), wk = 0.0033113 k( 138) = ( 0.1698488 0.2666086 -0.0000000), wk = 0.0033113 k( 139) = ( 0.1792849 0.2814202 -0.0000000), wk = 0.0033113 k( 140) = ( 0.1887209 0.2962318 -0.0000000), wk = 0.0033113 k( 141) = ( 0.1981570 0.3110434 -0.0000000), wk = 0.0033113 k( 142) = ( 0.2075930 0.3258550 -0.0000000), wk = 0.0033113 k( 143) = ( 0.2170291 0.3406666 -0.0000000), wk = 0.0033113 k( 144) = ( 0.2264651 0.3554782 -0.0000000), wk = 0.0033113 k( 145) = ( 0.2359012 0.3702898 -0.0000000), wk = 0.0033113 k( 146) = ( 0.2453372 0.3851014 -0.0000000), wk = 0.0033113 k( 147) = ( 0.2547733 0.3999129 -0.0000000), wk = 0.0033113 k( 148) = ( 0.2642093 0.4147245 -0.0000000), wk = 0.0033113 k( 149) = ( 0.2736454 0.4295361 -0.0000000), wk = 0.0033113 k( 150) = ( 0.2830814 0.4443477 -0.0000000), wk = 0.0033113 k( 151) = ( 0.2925174 0.4591593 -0.0000000), wk = 0.0033113 k( 152) = ( 0.3019535 0.4739709 -0.0000000), wk = 0.0033113 k( 153) = ( 0.3113895 0.4887825 -0.0000000), wk = 0.0033113 k( 154) = ( 0.3208256 0.5035941 -0.0000000), wk = 0.0033113 k( 155) = ( 0.3302616 0.5184057 -0.0000000), wk = 0.0033113 k( 156) = ( 0.3396977 0.5332173 -0.0000000), wk = 0.0033113 k( 157) = ( 0.3491337 0.5480289 -0.0000000), wk = 0.0033113 k( 158) = ( 0.3585698 0.5628404 -0.0000000), wk = 0.0033113 k( 159) = ( 0.3680058 0.5776520 -0.0000000), wk = 0.0033113 k( 160) = ( 0.3774419 0.5924636 -0.0000000), wk = 0.0033113 k( 161) = ( 0.3868779 0.6072752 -0.0000000), wk = 0.0033113 k( 162) = ( 0.3963140 0.6220868 -0.0000000), wk = 0.0033113 k( 163) = ( 0.4057500 0.6368984 -0.0000000), wk = 0.0033113 k( 164) = ( 0.4151860 0.6517100 -0.0000000), wk = 0.0033113 k( 165) = ( 0.4246221 0.6665216 -0.0000000), wk = 0.0033113 k( 166) = ( 0.4340581 0.6813332 -0.0000000), wk = 0.0033113 k( 167) = ( 0.4434942 0.6961448 -0.0000000), wk = 0.0033113 k( 168) = ( 0.4529302 0.7109563 -0.0000000), wk = 0.0033113 k( 169) = ( 0.4529302 0.7109563 -0.0000000), wk = 0.0033113 k( 170) = ( 0.4478570 0.7029929 0.0148211), wk = 0.0033113 k( 171) = ( 0.4427837 0.6950296 0.0296422), wk = 0.0033113 k( 172) = ( 0.4377105 0.6870662 0.0444634), wk = 0.0033113 k( 173) = ( 0.4326372 0.6791028 0.0592845), wk = 0.0033113 k( 174) = ( 0.4275640 0.6711394 0.0741056), wk = 0.0033113 k( 175) = ( 0.4224907 0.6631760 0.0889267), wk = 0.0033113 k( 176) = ( 0.4174174 0.6552126 0.1037479), wk = 0.0033113 k( 177) = ( 0.4123442 0.6472492 0.1185690), wk = 0.0033113 k( 178) = ( 0.4072709 0.6392858 0.1333901), wk = 0.0033113 k( 179) = ( 0.4021977 0.6313224 0.1482112), wk = 0.0033113 k( 180) = ( 0.3971244 0.6233590 0.1630324), wk = 0.0033113 k( 181) = ( 0.3920512 0.6153956 0.1778535), wk = 0.0033113 k( 182) = ( 0.3869779 0.6074322 0.1926746), wk = 0.0033113 k( 183) = ( 0.3819047 0.5994688 0.2074957), wk = 0.0033113 k( 184) = ( 0.3768314 0.5915054 0.2223168), wk = 0.0033113 k( 185) = ( 0.3717581 0.5835420 0.2371380), wk = 0.0033113 k( 186) = ( 0.3666849 0.5755786 0.2519591), wk = 0.0033113 k( 187) = ( 0.3616116 0.5676152 0.2667802), wk = 0.0033113 k( 188) = ( 0.3565384 0.5596518 0.2816013), wk = 0.0033113 k( 189) = ( 0.3514651 0.5516884 0.2964225), wk = 0.0033113 k( 190) = ( 0.3463919 0.5437250 0.3112436), wk = 0.0033113 k( 191) = ( 0.3413186 0.5357616 0.3260647), wk = 0.0033113 k( 192) = ( 0.3362453 0.5277982 0.3408858), wk = 0.0033113 k( 193) = ( 0.3311721 0.5198348 0.3557070), wk = 0.0033113 k( 194) = ( 0.3260988 0.5118714 0.3705281), wk = 0.0033113 k( 195) = ( 0.3210256 0.5039080 0.3853492), wk = 0.0033113 k( 196) = ( 0.3159523 0.4959446 0.4001703), wk = 0.0033113 k( 197) = ( 0.3108791 0.4879812 0.4149915), wk = 0.0033113 k( 198) = ( 0.3058058 0.4800178 0.4298126), wk = 0.0033113 k( 199) = ( 0.3007326 0.4720544 0.4446337), wk = 0.0033113 k( 200) = ( 0.2956593 0.4640910 0.4594548), wk = 0.0033113 k( 201) = ( 0.2905860 0.4561276 0.4742759), wk = 0.0033113 k( 202) = ( 0.2855128 0.4481642 0.4890971), wk = 0.0033113 k( 203) = ( 0.2804395 0.4402008 0.5039182), wk = 0.0033113 k( 204) = ( 0.2753663 0.4322374 0.5187393), wk = 0.0033113 k( 205) = ( 0.2702930 0.4242740 0.5335604), wk = 0.0033113 k( 206) = ( 0.2652198 0.4163107 0.5483816), wk = 0.0033113 k( 207) = ( 0.2601465 0.4083472 0.5632027), wk = 0.0033113 k( 208) = ( 0.2550733 0.4003839 0.5780238), wk = 0.0033113 k( 209) = ( 0.2500000 0.3924205 0.5928449), wk = 0.0033113 k( 210) = ( 0.2500000 0.3924205 0.5928449), wk = 0.0033113 k( 211) = ( 0.2395833 0.3990566 0.5804940), wk = 0.0033113 k( 212) = ( 0.2291667 0.4056928 0.5681431), wk = 0.0033113 k( 213) = ( 0.2187500 0.4123289 0.5557921), wk = 0.0033113 k( 214) = ( 0.2083333 0.4189651 0.5434412), wk = 0.0033113 k( 215) = ( 0.1979167 0.4256013 0.5310903), wk = 0.0033113 k( 216) = ( 0.1875000 0.4322374 0.5187393), wk = 0.0033113 k( 217) = ( 0.1770833 0.4388736 0.5063884), wk = 0.0033113 k( 218) = ( 0.1666667 0.4455098 0.4940374), wk = 0.0033113 k( 219) = ( 0.1562500 0.4521459 0.4816865), wk = 0.0033113 k( 220) = ( 0.1458333 0.4587821 0.4693356), wk = 0.0033113 k( 221) = ( 0.1354167 0.4654183 0.4569846), wk = 0.0033113 k( 222) = ( 0.1250000 0.4720544 0.4446337), wk = 0.0033113 k( 223) = ( 0.1145833 0.4786906 0.4322828), wk = 0.0033113 k( 224) = ( 0.1041667 0.4853268 0.4199318), wk = 0.0033113 k( 225) = ( 0.0937500 0.4919629 0.4075809), wk = 0.0033113 k( 226) = ( 0.0833333 0.4985991 0.3952300), wk = 0.0033113 k( 227) = ( 0.0729167 0.5052352 0.3828790), wk = 0.0033113 k( 228) = ( 0.0625000 0.5118714 0.3705281), wk = 0.0033113 k( 229) = ( 0.0520833 0.5185076 0.3581771), wk = 0.0033113 k( 230) = ( 0.0416667 0.5251437 0.3458262), wk = 0.0033113 k( 231) = ( 0.0312500 0.5317799 0.3334753), wk = 0.0033113 k( 232) = ( 0.0208333 0.5384161 0.3211243), wk = 0.0033113 k( 233) = ( 0.0104167 0.5450522 0.3087734), wk = 0.0033113 k( 234) = ( 0.0000000 0.5516884 0.2964225), wk = 0.0033113 k( 235) = ( 0.0000000 0.5516884 0.2964225), wk = 0.0033113 k( 236) = ( -0.0137252 0.5468621 0.3054050), wk = 0.0033113 k( 237) = ( -0.0274503 0.5420358 0.3143875), wk = 0.0033113 k( 238) = ( -0.0411755 0.5372095 0.3233700), wk = 0.0033113 k( 239) = ( -0.0549006 0.5323832 0.3323525), wk = 0.0033113 k( 240) = ( -0.0686258 0.5275569 0.3413350), wk = 0.0033113 k( 241) = ( -0.0823510 0.5227306 0.3503175), wk = 0.0033113 k( 242) = ( -0.0960761 0.5179043 0.3593000), wk = 0.0033113 k( 243) = ( -0.1098013 0.5130780 0.3682825), wk = 0.0033113 k( 244) = ( -0.1235264 0.5082517 0.3772650), wk = 0.0033113 k( 245) = ( -0.1372516 0.5034254 0.3862475), wk = 0.0033113 k( 246) = ( -0.1509767 0.4985991 0.3952300), wk = 0.0033113 k( 247) = ( -0.1647019 0.4937728 0.4042125), wk = 0.0033113 k( 248) = ( -0.1784271 0.4889465 0.4131950), wk = 0.0033113 k( 249) = ( -0.1921522 0.4841202 0.4221775), wk = 0.0033113 k( 250) = ( -0.2058774 0.4792939 0.4311600), wk = 0.0033113 k( 251) = ( -0.2196025 0.4744676 0.4401425), wk = 0.0033113 k( 252) = ( -0.2333277 0.4696413 0.4491249), wk = 0.0033113 k( 253) = ( -0.2470528 0.4648150 0.4581074), wk = 0.0033113 k( 254) = ( -0.2607780 0.4599887 0.4670899), wk = 0.0033113 k( 255) = ( -0.2745032 0.4551624 0.4760724), wk = 0.0033113 k( 256) = ( -0.2882283 0.4503361 0.4850549), wk = 0.0033113 k( 257) = ( -0.3019535 0.4455098 0.4940374), wk = 0.0033113 k( 258) = ( -0.3156787 0.4406835 0.5030199), wk = 0.0033113 k( 259) = ( -0.3294038 0.4358572 0.5120024), wk = 0.0033113 k( 260) = ( -0.3431290 0.4310309 0.5209849), wk = 0.0033113 k( 261) = ( -0.3568541 0.4262046 0.5299674), wk = 0.0033113 k( 262) = ( -0.3705793 0.4213783 0.5389499), wk = 0.0033113 k( 263) = ( -0.3843044 0.4165520 0.5479324), wk = 0.0033113 k( 264) = ( -0.3980296 0.4117257 0.5569149), wk = 0.0033113 k( 265) = ( -0.4117548 0.4068994 0.5658974), wk = 0.0033113 k( 266) = ( -0.4254799 0.4020731 0.5748799), wk = 0.0033113 k( 267) = ( -0.4392051 0.3972468 0.5838624), wk = 0.0033113 k( 268) = ( -0.4529302 0.3924205 0.5928449), wk = 0.0033113 k( 269) = ( -0.4529302 0.3924205 0.5928449), wk = 0.0033113 k( 270) = ( -0.4623442 0.3776435 0.5928449), wk = 0.0033113 k( 271) = ( -0.4717581 0.3628666 0.5928449), wk = 0.0033113 k( 272) = ( -0.4811721 0.3480897 0.5928449), wk = 0.0033113 k( 273) = ( -0.4905860 0.3333128 0.5928449), wk = 0.0033113 k( 274) = ( -0.5000000 0.3185359 0.5928449), wk = 0.0033113 k( 275) = ( 0.0000000 0.0000000 0.5928449), wk = 0.0033113 k( 276) = ( 0.0092593 0.0145341 0.5928449), wk = 0.0033113 k( 277) = ( 0.0185185 0.0290682 0.5928449), wk = 0.0033113 k( 278) = ( 0.0277778 0.0436023 0.5928449), wk = 0.0033113 k( 279) = ( 0.0370370 0.0581364 0.5928449), wk = 0.0033113 k( 280) = ( 0.0462963 0.0726705 0.5928449), wk = 0.0033113 k( 281) = ( 0.0555556 0.0872046 0.5928449), wk = 0.0033113 k( 282) = ( 0.0648148 0.1017386 0.5928449), wk = 0.0033113 k( 283) = ( 0.0740741 0.1162727 0.5928449), wk = 0.0033113 k( 284) = ( 0.0833333 0.1308068 0.5928449), wk = 0.0033113 k( 285) = ( 0.0925926 0.1453409 0.5928449), wk = 0.0033113 k( 286) = ( 0.1018518 0.1598750 0.5928449), wk = 0.0033113 k( 287) = ( 0.1111111 0.1744091 0.5928449), wk = 0.0033113 k( 288) = ( 0.1203704 0.1889432 0.5928449), wk = 0.0033113 k( 289) = ( 0.1296296 0.2034773 0.5928449), wk = 0.0033113 k( 290) = ( 0.1388889 0.2180114 0.5928449), wk = 0.0033113 k( 291) = ( 0.1481482 0.2325455 0.5928449), wk = 0.0033113 k( 292) = ( 0.1574074 0.2470795 0.5928449), wk = 0.0033113 k( 293) = ( 0.1666667 0.2616136 0.5928449), wk = 0.0033113 k( 294) = ( 0.1759259 0.2761477 0.5928449), wk = 0.0033113 k( 295) = ( 0.1851852 0.2906818 0.5928449), wk = 0.0033113 k( 296) = ( 0.1944444 0.3052159 0.5928449), wk = 0.0033113 k( 297) = ( 0.2037037 0.3197500 0.5928449), wk = 0.0033113 k( 298) = ( 0.2129630 0.3342841 0.5928449), wk = 0.0033113 k( 299) = ( 0.2222222 0.3488182 0.5928449), wk = 0.0033113 k( 300) = ( 0.2314815 0.3633523 0.5928449), wk = 0.0033113 k( 301) = ( 0.2407407 0.3778864 0.5928449), wk = 0.0033113 k( 302) = ( 0.2500000 0.3924205 0.5928449), wk = 0.0033113 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 2) = ( 0.0000000 0.0000000 0.0147059), wk = 0.0033113 k( 3) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0033113 k( 4) = ( 0.0000000 0.0000000 0.0441177), wk = 0.0033113 k( 5) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0033113 k( 6) = ( 0.0000000 0.0000000 0.0735294), wk = 0.0033113 k( 7) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0033113 k( 8) = ( 0.0000000 0.0000000 0.1029412), wk = 0.0033113 k( 9) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0033113 k( 10) = ( 0.0000000 0.0000000 0.1323529), wk = 0.0033113 k( 11) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0033113 k( 12) = ( 0.0000000 0.0000000 0.1617647), wk = 0.0033113 k( 13) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0033113 k( 14) = ( 0.0000000 0.0000000 0.1911765), wk = 0.0033113 k( 15) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0033113 k( 16) = ( 0.0000000 0.0000000 0.2205882), wk = 0.0033113 k( 17) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0033113 k( 18) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033113 k( 19) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0033113 k( 20) = ( 0.0000000 0.0000000 0.2794118), wk = 0.0033113 k( 21) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0033113 k( 22) = ( 0.0000000 0.0000000 0.3088235), wk = 0.0033113 k( 23) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0033113 k( 24) = ( 0.0000000 0.0000000 0.3382353), wk = 0.0033113 k( 25) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0033113 k( 26) = ( 0.0000000 0.0000000 0.3676471), wk = 0.0033113 k( 27) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0033113 k( 28) = ( 0.0000000 0.0000000 0.3970588), wk = 0.0033113 k( 29) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0033113 k( 30) = ( 0.0000000 0.0000000 0.4264706), wk = 0.0033113 k( 31) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0033113 k( 32) = ( 0.0000000 0.0000000 0.4558823), wk = 0.0033113 k( 33) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0033113 k( 34) = ( 0.0000000 0.0000000 0.4852941), wk = 0.0033113 k( 35) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113 k( 36) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113 k( 37) = ( -0.0147059 0.0147059 0.5000000), wk = 0.0033113 k( 38) = ( -0.0294118 0.0294118 0.5000000), wk = 0.0033113 k( 39) = ( -0.0441177 0.0441177 0.5000000), wk = 0.0033113 k( 40) = ( -0.0588235 0.0588235 0.5000000), wk = 0.0033113 k( 41) = ( -0.0735294 0.0735294 0.5000000), wk = 0.0033113 k( 42) = ( -0.0882353 0.0882353 0.5000000), wk = 0.0033113 k( 43) = ( -0.1029412 0.1029412 0.5000000), wk = 0.0033113 k( 44) = ( -0.1176471 0.1176471 0.5000000), wk = 0.0033113 k( 45) = ( -0.1323529 0.1323529 0.5000000), wk = 0.0033113 k( 46) = ( -0.1470588 0.1470588 0.5000000), wk = 0.0033113 k( 47) = ( -0.1617647 0.1617647 0.5000000), wk = 0.0033113 k( 48) = ( -0.1764706 0.1764706 0.5000000), wk = 0.0033113 k( 49) = ( -0.1911765 0.1911765 0.5000000), wk = 0.0033113 k( 50) = ( -0.2058823 0.2058824 0.5000000), wk = 0.0033113 k( 51) = ( -0.2205882 0.2205882 0.5000000), wk = 0.0033113 k( 52) = ( -0.2352941 0.2352941 0.5000000), wk = 0.0033113 k( 53) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0033113 k( 54) = ( -0.2647059 0.2647059 0.5000000), wk = 0.0033113 k( 55) = ( -0.2794118 0.2794118 0.5000000), wk = 0.0033113 k( 56) = ( -0.2941177 0.2941177 0.5000000), wk = 0.0033113 k( 57) = ( -0.3088235 0.3088235 0.5000000), wk = 0.0033113 k( 58) = ( -0.3235294 0.3235294 0.5000000), wk = 0.0033113 k( 59) = ( -0.3382353 0.3382353 0.5000000), wk = 0.0033113 k( 60) = ( -0.3529412 0.3529412 0.5000000), wk = 0.0033113 k( 61) = ( -0.3676471 0.3676471 0.5000000), wk = 0.0033113 k( 62) = ( -0.3823529 0.3823529 0.5000000), wk = 0.0033113 k( 63) = ( -0.3970588 0.3970588 0.5000000), wk = 0.0033113 k( 64) = ( -0.4117647 0.4117647 0.5000000), wk = 0.0033113 k( 65) = ( -0.4264706 0.4264706 0.5000000), wk = 0.0033113 k( 66) = ( -0.4411765 0.4411765 0.5000000), wk = 0.0033113 k( 67) = ( -0.4558823 0.4558824 0.5000000), wk = 0.0033113 k( 68) = ( -0.4705882 0.4705882 0.5000000), wk = 0.0033113 k( 69) = ( -0.4852941 0.4852941 0.5000000), wk = 0.0033113 k( 70) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0033113 k( 71) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0033113 k( 72) = ( -0.4895833 0.4895833 0.4895833), wk = 0.0033113 k( 73) = ( -0.4791667 0.4791667 0.4791667), wk = 0.0033113 k( 74) = ( -0.4687500 0.4687500 0.4687500), wk = 0.0033113 k( 75) = ( -0.4583333 0.4583333 0.4583333), wk = 0.0033113 k( 76) = ( -0.4479167 0.4479167 0.4479167), wk = 0.0033113 k( 77) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0033113 k( 78) = ( -0.4270833 0.4270833 0.4270833), wk = 0.0033113 k( 79) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0033113 k( 80) = ( -0.4062500 0.4062500 0.4062500), wk = 0.0033113 k( 81) = ( -0.3958333 0.3958333 0.3958333), wk = 0.0033113 k( 82) = ( -0.3854167 0.3854167 0.3854167), wk = 0.0033113 k( 83) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0033113 k( 84) = ( -0.3645833 0.3645833 0.3645833), wk = 0.0033113 k( 85) = ( -0.3541667 0.3541667 0.3541667), wk = 0.0033113 k( 86) = ( -0.3437500 0.3437500 0.3437500), wk = 0.0033113 k( 87) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0033113 k( 88) = ( -0.3229167 0.3229167 0.3229167), wk = 0.0033113 k( 89) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0033113 k( 90) = ( -0.3020833 0.3020833 0.3020833), wk = 0.0033113 k( 91) = ( -0.2916667 0.2916667 0.2916667), wk = 0.0033113 k( 92) = ( -0.2812500 0.2812500 0.2812500), wk = 0.0033113 k( 93) = ( -0.2708333 0.2708333 0.2708333), wk = 0.0033113 k( 94) = ( -0.2604167 0.2604167 0.2604167), wk = 0.0033113 k( 95) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0033113 k( 96) = ( -0.2395833 0.2395833 0.2395833), wk = 0.0033113 k( 97) = ( -0.2291667 0.2291667 0.2291667), wk = 0.0033113 k( 98) = ( -0.2187500 0.2187500 0.2187500), wk = 0.0033113 k( 99) = ( -0.2083333 0.2083333 0.2083333), wk = 0.0033113 k( 100) = ( -0.1979167 0.1979167 0.1979167), wk = 0.0033113 k( 101) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0033113 k( 102) = ( -0.1770833 0.1770833 0.1770833), wk = 0.0033113 k( 103) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0033113 k( 104) = ( -0.1562500 0.1562500 0.1562500), wk = 0.0033113 k( 105) = ( -0.1458333 0.1458333 0.1458333), wk = 0.0033113 k( 106) = ( -0.1354167 0.1354167 0.1354167), wk = 0.0033113 k( 107) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0033113 k( 108) = ( -0.1145833 0.1145833 0.1145833), wk = 0.0033113 k( 109) = ( -0.1041667 0.1041667 0.1041667), wk = 0.0033113 k( 110) = ( -0.0937500 0.0937500 0.0937500), wk = 0.0033113 k( 111) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0033113 k( 112) = ( -0.0729167 0.0729167 0.0729167), wk = 0.0033113 k( 113) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0033113 k( 114) = ( -0.0520833 0.0520833 0.0520833), wk = 0.0033113 k( 115) = ( -0.0416667 0.0416667 0.0416667), wk = 0.0033113 k( 116) = ( -0.0312500 0.0312500 0.0312500), wk = 0.0033113 k( 117) = ( -0.0208333 0.0208333 0.0208333), wk = 0.0033113 k( 118) = ( -0.0104167 0.0104167 0.0104167), wk = 0.0033113 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 121) = ( 0.0094360 0.0094361 -0.0094360), wk = 0.0033113 k( 122) = ( 0.0188721 0.0188721 -0.0188721), wk = 0.0033113 k( 123) = ( 0.0283081 0.0283081 -0.0283081), wk = 0.0033113 k( 124) = ( 0.0377442 0.0377442 -0.0377442), wk = 0.0033113 k( 125) = ( 0.0471802 0.0471802 -0.0471802), wk = 0.0033113 k( 126) = ( 0.0566163 0.0566163 -0.0566163), wk = 0.0033113 k( 127) = ( 0.0660523 0.0660523 -0.0660523), wk = 0.0033113 k( 128) = ( 0.0754884 0.0754884 -0.0754884), wk = 0.0033113 k( 129) = ( 0.0849244 0.0849244 -0.0849244), wk = 0.0033113 k( 130) = ( 0.0943605 0.0943605 -0.0943605), wk = 0.0033113 k( 131) = ( 0.1037965 0.1037965 -0.1037965), wk = 0.0033113 k( 132) = ( 0.1132326 0.1132326 -0.1132326), wk = 0.0033113 k( 133) = ( 0.1226686 0.1226686 -0.1226686), wk = 0.0033113 k( 134) = ( 0.1321046 0.1321046 -0.1321047), wk = 0.0033113 k( 135) = ( 0.1415407 0.1415407 -0.1415407), wk = 0.0033113 k( 136) = ( 0.1509767 0.1509767 -0.1509767), wk = 0.0033113 k( 137) = ( 0.1604128 0.1604128 -0.1604128), wk = 0.0033113 k( 138) = ( 0.1698488 0.1698488 -0.1698488), wk = 0.0033113 k( 139) = ( 0.1792849 0.1792849 -0.1792849), wk = 0.0033113 k( 140) = ( 0.1887209 0.1887209 -0.1887209), wk = 0.0033113 k( 141) = ( 0.1981570 0.1981570 -0.1981570), wk = 0.0033113 k( 142) = ( 0.2075930 0.2075930 -0.2075930), wk = 0.0033113 k( 143) = ( 0.2170291 0.2170291 -0.2170291), wk = 0.0033113 k( 144) = ( 0.2264651 0.2264651 -0.2264651), wk = 0.0033113 k( 145) = ( 0.2359012 0.2359012 -0.2359012), wk = 0.0033113 k( 146) = ( 0.2453372 0.2453372 -0.2453372), wk = 0.0033113 k( 147) = ( 0.2547733 0.2547733 -0.2547733), wk = 0.0033113 k( 148) = ( 0.2642093 0.2642093 -0.2642093), wk = 0.0033113 k( 149) = ( 0.2736454 0.2736454 -0.2736454), wk = 0.0033113 k( 150) = ( 0.2830814 0.2830814 -0.2830814), wk = 0.0033113 k( 151) = ( 0.2925174 0.2925174 -0.2925174), wk = 0.0033113 k( 152) = ( 0.3019535 0.3019535 -0.3019535), wk = 0.0033113 k( 153) = ( 0.3113895 0.3113895 -0.3113895), wk = 0.0033113 k( 154) = ( 0.3208256 0.3208256 -0.3208256), wk = 0.0033113 k( 155) = ( 0.3302616 0.3302616 -0.3302616), wk = 0.0033113 k( 156) = ( 0.3396977 0.3396977 -0.3396977), wk = 0.0033113 k( 157) = ( 0.3491337 0.3491337 -0.3491337), wk = 0.0033113 k( 158) = ( 0.3585698 0.3585698 -0.3585698), wk = 0.0033113 k( 159) = ( 0.3680058 0.3680058 -0.3680058), wk = 0.0033113 k( 160) = ( 0.3774419 0.3774419 -0.3774419), wk = 0.0033113 k( 161) = ( 0.3868779 0.3868779 -0.3868779), wk = 0.0033113 k( 162) = ( 0.3963140 0.3963139 -0.3963140), wk = 0.0033113 k( 163) = ( 0.4057500 0.4057500 -0.4057500), wk = 0.0033113 k( 164) = ( 0.4151860 0.4151860 -0.4151860), wk = 0.0033113 k( 165) = ( 0.4246221 0.4246221 -0.4246221), wk = 0.0033113 k( 166) = ( 0.4340581 0.4340581 -0.4340581), wk = 0.0033113 k( 167) = ( 0.4434942 0.4434942 -0.4434942), wk = 0.0033113 k( 168) = ( 0.4529302 0.4529302 -0.4529302), wk = 0.0033113 k( 169) = ( 0.4529302 0.4529302 -0.4529302), wk = 0.0033113 k( 170) = ( 0.4478570 0.4478570 -0.4353570), wk = 0.0033113 k( 171) = ( 0.4427837 0.4427837 -0.4177837), wk = 0.0033113 k( 172) = ( 0.4377105 0.4377105 -0.4002105), wk = 0.0033113 k( 173) = ( 0.4326372 0.4326372 -0.3826372), wk = 0.0033113 k( 174) = ( 0.4275640 0.4275640 -0.3650640), wk = 0.0033113 k( 175) = ( 0.4224907 0.4224907 -0.3474907), wk = 0.0033113 k( 176) = ( 0.4174174 0.4174174 -0.3299174), wk = 0.0033113 k( 177) = ( 0.4123442 0.4123442 -0.3123442), wk = 0.0033113 k( 178) = ( 0.4072709 0.4072709 -0.2947709), wk = 0.0033113 k( 179) = ( 0.4021977 0.4021977 -0.2771977), wk = 0.0033113 k( 180) = ( 0.3971244 0.3971244 -0.2596244), wk = 0.0033113 k( 181) = ( 0.3920512 0.3920512 -0.2420512), wk = 0.0033113 k( 182) = ( 0.3869779 0.3869779 -0.2244779), wk = 0.0033113 k( 183) = ( 0.3819047 0.3819047 -0.2069047), wk = 0.0033113 k( 184) = ( 0.3768314 0.3768314 -0.1893314), wk = 0.0033113 k( 185) = ( 0.3717581 0.3717581 -0.1717581), wk = 0.0033113 k( 186) = ( 0.3666849 0.3666849 -0.1541849), wk = 0.0033113 k( 187) = ( 0.3616116 0.3616116 -0.1366116), wk = 0.0033113 k( 188) = ( 0.3565384 0.3565384 -0.1190384), wk = 0.0033113 k( 189) = ( 0.3514651 0.3514651 -0.1014651), wk = 0.0033113 k( 190) = ( 0.3463919 0.3463919 -0.0838919), wk = 0.0033113 k( 191) = ( 0.3413186 0.3413186 -0.0663186), wk = 0.0033113 k( 192) = ( 0.3362453 0.3362453 -0.0487454), wk = 0.0033113 k( 193) = ( 0.3311721 0.3311721 -0.0311721), wk = 0.0033113 k( 194) = ( 0.3260988 0.3260988 -0.0135988), wk = 0.0033113 k( 195) = ( 0.3210256 0.3210256 0.0039744), wk = 0.0033113 k( 196) = ( 0.3159523 0.3159523 0.0215477), wk = 0.0033113 k( 197) = ( 0.3108791 0.3108791 0.0391209), wk = 0.0033113 k( 198) = ( 0.3058058 0.3058058 0.0566942), wk = 0.0033113 k( 199) = ( 0.3007326 0.3007326 0.0742674), wk = 0.0033113 k( 200) = ( 0.2956593 0.2956593 0.0918407), wk = 0.0033113 k( 201) = ( 0.2905860 0.2905860 0.1094139), wk = 0.0033113 k( 202) = ( 0.2855128 0.2855128 0.1269872), wk = 0.0033113 k( 203) = ( 0.2804395 0.2804395 0.1445605), wk = 0.0033113 k( 204) = ( 0.2753663 0.2753663 0.1621337), wk = 0.0033113 k( 205) = ( 0.2702930 0.2702930 0.1797070), wk = 0.0033113 k( 206) = ( 0.2652198 0.2652198 0.1972802), wk = 0.0033113 k( 207) = ( 0.2601465 0.2601465 0.2148535), wk = 0.0033113 k( 208) = ( 0.2550733 0.2550733 0.2324267), wk = 0.0033113 k( 209) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033113 k( 210) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033113 k( 211) = ( 0.2395833 0.2604167 0.2395833), wk = 0.0033113 k( 212) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0033113 k( 213) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0033113 k( 214) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0033113 k( 215) = ( 0.1979167 0.3020833 0.1979167), wk = 0.0033113 k( 216) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0033113 k( 217) = ( 0.1770833 0.3229167 0.1770833), wk = 0.0033113 k( 218) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0033113 k( 219) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0033113 k( 220) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0033113 k( 221) = ( 0.1354167 0.3645833 0.1354167), wk = 0.0033113 k( 222) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0033113 k( 223) = ( 0.1145833 0.3854167 0.1145833), wk = 0.0033113 k( 224) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0033113 k( 225) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0033113 k( 226) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0033113 k( 227) = ( 0.0729167 0.4270833 0.0729167), wk = 0.0033113 k( 228) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0033113 k( 229) = ( 0.0520833 0.4479167 0.0520833), wk = 0.0033113 k( 230) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0033113 k( 231) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0033113 k( 232) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0033113 k( 233) = ( 0.0104167 0.4895833 0.0104167), wk = 0.0033113 k( 234) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033113 k( 235) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033113 k( 236) = ( -0.0137252 0.5014264 0.0137252), wk = 0.0033113 k( 237) = ( -0.0274503 0.5028527 0.0274503), wk = 0.0033113 k( 238) = ( -0.0411755 0.5042791 0.0411755), wk = 0.0033113 k( 239) = ( -0.0549006 0.5057054 0.0549006), wk = 0.0033113 k( 240) = ( -0.0686258 0.5071318 0.0686258), wk = 0.0033113 k( 241) = ( -0.0823510 0.5085581 0.0823509), wk = 0.0033113 k( 242) = ( -0.0960761 0.5099845 0.0960761), wk = 0.0033113 k( 243) = ( -0.1098013 0.5114108 0.1098013), wk = 0.0033113 k( 244) = ( -0.1235264 0.5128372 0.1235264), wk = 0.0033113 k( 245) = ( -0.1372516 0.5142636 0.1372516), wk = 0.0033113 k( 246) = ( -0.1509767 0.5156899 0.1509767), wk = 0.0033113 k( 247) = ( -0.1647019 0.5171163 0.1647019), wk = 0.0033113 k( 248) = ( -0.1784271 0.5185426 0.1784271), wk = 0.0033113 k( 249) = ( -0.1921522 0.5199690 0.1921522), wk = 0.0033113 k( 250) = ( -0.2058774 0.5213954 0.2058774), wk = 0.0033113 k( 251) = ( -0.2196025 0.5228217 0.2196025), wk = 0.0033113 k( 252) = ( -0.2333277 0.5242481 0.2333277), wk = 0.0033113 k( 253) = ( -0.2470528 0.5256744 0.2470528), wk = 0.0033113 k( 254) = ( -0.2607780 0.5271008 0.2607780), wk = 0.0033113 k( 255) = ( -0.2745032 0.5285271 0.2745032), wk = 0.0033113 k( 256) = ( -0.2882283 0.5299535 0.2882283), wk = 0.0033113 k( 257) = ( -0.3019535 0.5313798 0.3019535), wk = 0.0033113 k( 258) = ( -0.3156787 0.5328062 0.3156786), wk = 0.0033113 k( 259) = ( -0.3294038 0.5342326 0.3294038), wk = 0.0033113 k( 260) = ( -0.3431290 0.5356589 0.3431290), wk = 0.0033113 k( 261) = ( -0.3568541 0.5370853 0.3568541), wk = 0.0033113 k( 262) = ( -0.3705793 0.5385116 0.3705793), wk = 0.0033113 k( 263) = ( -0.3843044 0.5399380 0.3843044), wk = 0.0033113 k( 264) = ( -0.3980296 0.5413643 0.3980296), wk = 0.0033113 k( 265) = ( -0.4117548 0.5427907 0.4117547), wk = 0.0033113 k( 266) = ( -0.4254799 0.5442171 0.4254799), wk = 0.0033113 k( 267) = ( -0.4392051 0.5456434 0.4392051), wk = 0.0033113 k( 268) = ( -0.4529302 0.5470698 0.4529302), wk = 0.0033113 k( 269) = ( -0.4529302 0.5470698 0.4529302), wk = 0.0033113 k( 270) = ( -0.4623442 0.5376558 0.4623442), wk = 0.0033113 k( 271) = ( -0.4717581 0.5282419 0.4717581), wk = 0.0033113 k( 272) = ( -0.4811721 0.5188279 0.4811721), wk = 0.0033113 k( 273) = ( -0.4905860 0.5094140 0.4905861), wk = 0.0033113 k( 274) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0033113 k( 275) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113 k( 276) = ( 0.0092593 0.0092593 0.4907407), wk = 0.0033113 k( 277) = ( 0.0185185 0.0185185 0.4814815), wk = 0.0033113 k( 278) = ( 0.0277778 0.0277778 0.4722222), wk = 0.0033113 k( 279) = ( 0.0370370 0.0370370 0.4629630), wk = 0.0033113 k( 280) = ( 0.0462963 0.0462963 0.4537037), wk = 0.0033113 k( 281) = ( 0.0555556 0.0555556 0.4444444), wk = 0.0033113 k( 282) = ( 0.0648148 0.0648148 0.4351852), wk = 0.0033113 k( 283) = ( 0.0740741 0.0740741 0.4259259), wk = 0.0033113 k( 284) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0033113 k( 285) = ( 0.0925926 0.0925926 0.4074074), wk = 0.0033113 k( 286) = ( 0.1018518 0.1018518 0.3981481), wk = 0.0033113 k( 287) = ( 0.1111111 0.1111111 0.3888889), wk = 0.0033113 k( 288) = ( 0.1203704 0.1203704 0.3796296), wk = 0.0033113 k( 289) = ( 0.1296296 0.1296296 0.3703704), wk = 0.0033113 k( 290) = ( 0.1388889 0.1388889 0.3611111), wk = 0.0033113 k( 291) = ( 0.1481482 0.1481482 0.3518519), wk = 0.0033113 k( 292) = ( 0.1574074 0.1574074 0.3425926), wk = 0.0033113 k( 293) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0033113 k( 294) = ( 0.1759259 0.1759259 0.3240741), wk = 0.0033113 k( 295) = ( 0.1851852 0.1851852 0.3148148), wk = 0.0033113 k( 296) = ( 0.1944444 0.1944444 0.3055556), wk = 0.0033113 k( 297) = ( 0.2037037 0.2037037 0.2962963), wk = 0.0033113 k( 298) = ( 0.2129630 0.2129630 0.2870370), wk = 0.0033113 k( 299) = ( 0.2222222 0.2222222 0.2777778), wk = 0.0033113 k( 300) = ( 0.2314815 0.2314815 0.2685185), wk = 0.0033113 k( 301) = ( 0.2407407 0.2407407 0.2592593), wk = 0.0033113 k( 302) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033113 Dense grid: 41685 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 302, 24) NL pseudopotentials 0.23 Mb ( 151, 100) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1159) G-vector shells 0.00 Mb ( 521) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 302, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 100, 2, 24) The potential is recalculated from file : ./ZrSi.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.9 secs Computing kpt #: 10 total cpu time spent up to now is 4.2 secs Computing kpt #: 11 total cpu time spent up to now is 4.4 secs Computing kpt #: 12 total cpu time spent up to now is 4.7 secs Computing kpt #: 13 total cpu time spent up to now is 5.0 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.6 secs Computing kpt #: 16 total cpu time spent up to now is 5.9 secs Computing kpt #: 17 total cpu time spent up to now is 6.2 secs Computing kpt #: 18 total cpu time spent up to now is 6.6 secs Computing kpt #: 19 total cpu time spent up to now is 6.9 secs Computing kpt #: 20 total cpu time spent up to now is 7.3 secs Computing kpt #: 21 total cpu time spent up to now is 7.6 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.4 secs Computing kpt #: 24 total cpu time spent up to now is 8.8 secs Computing kpt #: 25 total cpu time spent up to now is 9.2 secs Computing kpt #: 26 total cpu time spent up to now is 9.9 secs Computing kpt #: 27 total cpu time spent up to now is 10.6 secs Computing kpt #: 28 total cpu time spent up to now is 11.0 secs Computing kpt #: 29 total cpu time spent up to now is 11.5 secs Computing kpt #: 30 total cpu time spent up to now is 11.8 secs Computing kpt #: 31 total cpu time spent up to now is 12.2 secs Computing kpt #: 32 total cpu time spent up to now is 12.5 secs Computing kpt #: 33 total cpu time spent up to now is 12.8 secs Computing kpt #: 34 total cpu time spent up to now is 13.1 secs Computing kpt #: 35 total cpu time spent up to now is 13.5 secs Computing kpt #: 36 total cpu time spent up to now is 13.8 secs Computing kpt #: 37 total cpu time spent up to now is 14.1 secs Computing kpt #: 38 total cpu time spent up to now is 14.5 secs Computing kpt #: 39 total cpu time spent up to now is 14.8 secs Computing kpt #: 40 total cpu time spent up to now is 15.2 secs Computing kpt #: 41 total cpu time spent up to now is 15.5 secs Computing kpt #: 42 total cpu time spent up to now is 15.9 secs Computing kpt #: 43 total cpu time spent up to now is 16.3 secs Computing kpt #: 44 total cpu time spent up to now is 16.7 secs Computing kpt #: 45 total cpu time spent up to now is 17.1 secs Computing kpt #: 46 total cpu time spent up to now is 17.4 secs Computing kpt #: 47 total cpu time spent up to now is 17.8 secs Computing kpt #: 48 total cpu time spent up to now is 18.2 secs Computing kpt #: 49 total cpu time spent up to now is 18.6 secs Computing kpt #: 50 total cpu time spent up to now is 19.0 secs Computing kpt #: 51 total cpu time spent up to now is 19.3 secs Computing kpt #: 52 total cpu time spent up to now is 19.7 secs Computing kpt #: 53 total cpu time spent up to now is 20.1 secs Computing kpt #: 54 total cpu time spent up to now is 20.5 secs Computing kpt #: 55 total cpu time spent up to now is 20.9 secs Computing kpt #: 56 total cpu time spent up to now is 21.3 secs Computing kpt #: 57 total cpu time spent up to now is 21.7 secs Computing kpt #: 58 total cpu time spent up to now is 22.1 secs Computing kpt #: 59 total cpu time spent up to now is 22.6 secs Computing kpt #: 60 total cpu time spent up to now is 23.0 secs Computing kpt #: 61 total cpu time spent up to now is 23.4 secs Computing kpt #: 62 total cpu time spent up to now is 23.8 secs Computing kpt #: 63 total cpu time spent up to now is 24.4 secs Computing kpt #: 64 total cpu time spent up to now is 24.9 secs Computing kpt #: 65 total cpu time spent up to now is 25.6 secs Computing kpt #: 66 total cpu time spent up to now is 26.3 secs Computing kpt #: 67 total cpu time spent up to now is 27.0 secs Computing kpt #: 68 total cpu time spent up to now is 27.6 secs Computing kpt #: 69 total cpu time spent up to now is 28.2 secs Computing kpt #: 70 total cpu time spent up to now is 28.7 secs Computing kpt #: 71 total cpu time spent up to now is 29.3 secs Computing kpt #: 72 total cpu time spent up to now is 29.9 secs Computing kpt #: 73 total cpu time spent up to now is 30.5 secs Computing kpt #: 74 total cpu time spent up to now is 31.2 secs Computing kpt #: 75 total cpu time spent up to now is 31.8 secs Computing kpt #: 76 total cpu time spent up to now is 32.4 secs Computing kpt #: 77 total cpu time spent up to now is 32.9 secs Computing kpt #: 78 total cpu time spent up to now is 33.4 secs Computing kpt #: 79 total cpu time spent up to now is 33.8 secs Computing kpt #: 80 total cpu time spent up to now is 34.2 secs Computing kpt #: 81 total cpu time spent up to now is 34.6 secs Computing kpt #: 82 total cpu time spent up to now is 35.0 secs Computing kpt #: 83 total cpu time spent up to now is 35.4 secs Computing kpt #: 84 total cpu time spent up to now is 35.7 secs Computing kpt #: 85 total cpu time spent up to now is 36.1 secs Computing kpt #: 86 total cpu time spent up to now is 36.4 secs Computing kpt #: 87 total cpu time spent up to now is 36.7 secs Computing kpt #: 88 total cpu time spent up to now is 37.1 secs Computing kpt #: 89 total cpu time spent up to now is 37.4 secs Computing kpt #: 90 total cpu time spent up to now is 37.7 secs Computing kpt #: 91 total cpu time spent up to now is 38.0 secs Computing kpt #: 92 total cpu time spent up to now is 38.3 secs Computing kpt #: 93 total cpu time spent up to now is 38.6 secs Computing kpt #: 94 total cpu time spent up to now is 39.0 secs Computing kpt #: 95 total cpu time spent up to now is 39.4 secs Computing kpt #: 96 total cpu time spent up to now is 40.2 secs Computing kpt #: 97 total cpu time spent up to now is 40.6 secs Computing kpt #: 98 total cpu time spent up to now is 41.0 secs Computing kpt #: 99 total cpu time spent up to now is 41.4 secs Computing kpt #: 100 total cpu time spent up to now is 41.8 secs Computing kpt #: 101 total cpu time spent up to now is 42.2 secs Computing kpt #: 102 total cpu time spent up to now is 42.6 secs Computing kpt #: 103 total cpu time spent up to now is 42.9 secs Computing kpt #: 104 total cpu time spent up to now is 43.3 secs Computing kpt #: 105 total cpu time spent up to now is 43.6 secs Computing kpt #: 106 total cpu time spent up to now is 43.9 secs Computing kpt #: 107 total cpu time spent up to now is 44.2 secs Computing kpt #: 108 total cpu time spent up to now is 44.5 secs Computing kpt #: 109 total cpu time spent up to now is 44.7 secs Computing kpt #: 110 total cpu time spent up to now is 45.0 secs Computing kpt #: 111 total cpu time spent up to now is 45.3 secs Computing kpt #: 112 total cpu time spent up to now is 45.6 secs Computing kpt #: 113 total cpu time spent up to now is 45.8 secs Computing kpt #: 114 total cpu time spent up to now is 46.1 secs Computing kpt #: 115 total cpu time spent up to now is 46.4 secs Computing kpt #: 116 total cpu time spent up to now is 46.6 secs Computing kpt #: 117 total cpu time spent up to now is 46.9 secs Computing kpt #: 118 total cpu time spent up to now is 47.1 secs Computing kpt #: 119 total cpu time spent up to now is 47.4 secs Computing kpt #: 120 total cpu time spent up to now is 47.7 secs Computing kpt #: 121 total cpu time spent up to now is 47.9 secs Computing kpt #: 122 total cpu time spent up to now is 48.2 secs Computing kpt #: 123 total cpu time spent up to now is 48.4 secs Computing kpt #: 124 total cpu time spent up to now is 48.7 secs Computing kpt #: 125 total cpu time spent up to now is 49.1 secs Computing kpt #: 126 total cpu time spent up to now is 49.4 secs Computing kpt #: 127 total cpu time spent up to now is 49.9 secs Computing kpt #: 128 total cpu time spent up to now is 50.3 secs Computing kpt #: 129 total cpu time spent up to now is 50.7 secs Computing kpt #: 130 total cpu time spent up to now is 51.1 secs Computing kpt #: 131 total cpu time spent up to now is 51.5 secs Computing kpt #: 132 total cpu time spent up to now is 51.9 secs Computing kpt #: 133 total cpu time spent up to now is 52.3 secs Computing kpt #: 134 total cpu time spent up to now is 52.7 secs Computing kpt #: 135 total cpu time spent up to now is 53.2 secs Computing kpt #: 136 total cpu time spent up to now is 53.6 secs Computing kpt #: 137 total cpu time spent up to now is 54.0 secs Computing kpt #: 138 total cpu time spent up to now is 54.5 secs Computing kpt #: 139 total cpu time spent up to now is 55.1 secs Computing kpt #: 140 total cpu time spent up to now is 55.4 secs Computing kpt #: 141 total cpu time spent up to now is 55.9 secs Computing kpt #: 142 total cpu time spent up to now is 56.3 secs Computing kpt #: 143 total cpu time spent up to now is 56.6 secs Computing kpt #: 144 total cpu time spent up to now is 57.2 secs Computing kpt #: 145 total cpu time spent up to now is 57.6 secs Computing kpt #: 146 total cpu time spent up to now is 58.0 secs Computing kpt #: 147 total cpu time spent up to now is 58.4 secs Computing kpt #: 148 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 59.2 secs Computing kpt #: 149 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 60.0 secs Computing kpt #: 150 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 60.8 secs Computing kpt #: 151 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 61.6 secs Computing kpt #: 152 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 62.4 secs Computing kpt #: 153 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 63.2 secs Computing kpt #: 154 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 63.9 secs Computing kpt #: 155 total cpu time spent up to now is 64.4 secs Computing kpt #: 156 total cpu time spent up to now is 64.9 secs Computing kpt #: 157 total cpu time spent up to now is 65.6 secs Computing kpt #: 158 total cpu time spent up to now is 66.3 secs Computing kpt #: 159 total cpu time spent up to now is 66.8 secs Computing kpt #: 160 total cpu time spent up to now is 67.3 secs Computing kpt #: 161 total cpu time spent up to now is 67.8 secs Computing kpt #: 162 total cpu time spent up to now is 68.3 secs Computing kpt #: 163 total cpu time spent up to now is 69.1 secs Computing kpt #: 164 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 69.9 secs Computing kpt #: 165 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 70.8 secs Computing kpt #: 166 total cpu time spent up to now is 71.7 secs Computing kpt #: 167 total cpu time spent up to now is 72.3 secs Computing kpt #: 168 total cpu time spent up to now is 72.8 secs Computing kpt #: 169 total cpu time spent up to now is 73.3 secs Computing kpt #: 170 total cpu time spent up to now is 73.9 secs Computing kpt #: 171 total cpu time spent up to now is 74.5 secs Computing kpt #: 172 total cpu time spent up to now is 75.1 secs Computing kpt #: 173 total cpu time spent up to now is 75.8 secs Computing kpt #: 174 total cpu time spent up to now is 76.4 secs Computing kpt #: 175 total cpu time spent up to now is 77.0 secs Computing kpt #: 176 total cpu time spent up to now is 77.5 secs Computing kpt #: 177 total cpu time spent up to now is 77.9 secs Computing kpt #: 178 total cpu time spent up to now is 78.3 secs Computing kpt #: 179 total cpu time spent up to now is 78.7 secs Computing kpt #: 180 total cpu time spent up to now is 79.2 secs Computing kpt #: 181 total cpu time spent up to now is 79.6 secs Computing kpt #: 182 total cpu time spent up to now is 80.0 secs Computing kpt #: 183 total cpu time spent up to now is 80.3 secs Computing kpt #: 184 total cpu time spent up to now is 80.7 secs Computing kpt #: 185 total cpu time spent up to now is 81.1 secs Computing kpt #: 186 total cpu time spent up to now is 81.4 secs Computing kpt #: 187 total cpu time spent up to now is 81.8 secs Computing kpt #: 188 total cpu time spent up to now is 82.2 secs Computing kpt #: 189 total cpu time spent up to now is 82.5 secs Computing kpt #: 190 total cpu time spent up to now is 82.9 secs Computing kpt #: 191 total cpu time spent up to now is 83.2 secs Computing kpt #: 192 total cpu time spent up to now is 83.6 secs Computing kpt #: 193 total cpu time spent up to now is 84.0 secs Computing kpt #: 194 total cpu time spent up to now is 84.3 secs Computing kpt #: 195 total cpu time spent up to now is 84.7 secs Computing kpt #: 196 total cpu time spent up to now is 85.0 secs Computing kpt #: 197 total cpu time spent up to now is 85.4 secs Computing kpt #: 198 total cpu time spent up to now is 85.8 secs Computing kpt #: 199 total cpu time spent up to now is 86.1 secs Computing kpt #: 200 total cpu time spent up to now is 86.5 secs Computing kpt #: 201 total cpu time spent up to now is 86.9 secs Computing kpt #: 202 total cpu time spent up to now is 87.2 secs Computing kpt #: 203 total cpu time spent up to now is 87.6 secs Computing kpt #: 204 total cpu time spent up to now is 88.0 secs Computing kpt #: 205 total cpu time spent up to now is 88.4 secs Computing kpt #: 206 total cpu time spent up to now is 88.8 secs Computing kpt #: 207 total cpu time spent up to now is 89.2 secs Computing kpt #: 208 total cpu time spent up to now is 89.5 secs Computing kpt #: 209 total cpu time spent up to now is 89.9 secs Computing kpt #: 210 total cpu time spent up to now is 90.3 secs Computing kpt #: 211 total cpu time spent up to now is 90.7 secs Computing kpt #: 212 total cpu time spent up to now is 91.1 secs Computing kpt #: 213 total cpu time spent up to now is 91.6 secs Computing kpt #: 214 total cpu time spent up to now is 91.9 secs Computing kpt #: 215 total cpu time spent up to now is 92.4 secs Computing kpt #: 216 total cpu time spent up to now is 92.8 secs Computing kpt #: 217 total cpu time spent up to now is 93.2 secs Computing kpt #: 218 total cpu time spent up to now is 93.6 secs Computing kpt #: 219 total cpu time spent up to now is 93.9 secs Computing kpt #: 220 total cpu time spent up to now is 94.3 secs Computing kpt #: 221 total cpu time spent up to now is 94.7 secs Computing kpt #: 222 total cpu time spent up to now is 95.1 secs Computing kpt #: 223 total cpu time spent up to now is 95.5 secs Computing kpt #: 224 total cpu time spent up to now is 95.9 secs Computing kpt #: 225 total cpu time spent up to now is 96.3 secs Computing kpt #: 226 total cpu time spent up to now is 96.7 secs Computing kpt #: 227 total cpu time spent up to now is 97.0 secs Computing kpt #: 228 total cpu time spent up to now is 97.4 secs Computing kpt #: 229 total cpu time spent up to now is 97.7 secs Computing kpt #: 230 total cpu time spent up to now is 98.0 secs Computing kpt #: 231 total cpu time spent up to now is 98.4 secs Computing kpt #: 232 total cpu time spent up to now is 98.7 secs Computing kpt #: 233 total cpu time spent up to now is 99.0 secs Computing kpt #: 234 total cpu time spent up to now is 99.3 secs Computing kpt #: 235 total cpu time spent up to now is 99.6 secs Computing kpt #: 236 total cpu time spent up to now is 99.9 secs Computing kpt #: 237 total cpu time spent up to now is 100.3 secs Computing kpt #: 238 total cpu time spent up to now is 100.6 secs Computing kpt #: 239 total cpu time spent up to now is 100.9 secs Computing kpt #: 240 total cpu time spent up to now is 101.2 secs Computing kpt #: 241 total cpu time spent up to now is 101.5 secs Computing kpt #: 242 total cpu time spent up to now is 101.8 secs Computing kpt #: 243 total cpu time spent up to now is 102.1 secs Computing kpt #: 244 total cpu time spent up to now is 102.5 secs Computing kpt #: 245 total cpu time spent up to now is 102.8 secs Computing kpt #: 246 total cpu time spent up to now is 103.1 secs Computing kpt #: 247 total cpu time spent up to now is 103.5 secs Computing kpt #: 248 total cpu time spent up to now is 103.8 secs Computing kpt #: 249 total cpu time spent up to now is 104.1 secs Computing kpt #: 250 total cpu time spent up to now is 104.5 secs Computing kpt #: 251 total cpu time spent up to now is 104.8 secs Computing kpt #: 252 total cpu time spent up to now is 105.1 secs Computing kpt #: 253 total cpu time spent up to now is 105.4 secs Computing kpt #: 254 total cpu time spent up to now is 105.7 secs Computing kpt #: 255 total cpu time spent up to now is 106.1 secs Computing kpt #: 256 total cpu time spent up to now is 106.4 secs Computing kpt #: 257 total cpu time spent up to now is 106.8 secs Computing kpt #: 258 total cpu time spent up to now is 107.1 secs Computing kpt #: 259 total cpu time spent up to now is 107.5 secs Computing kpt #: 260 total cpu time spent up to now is 107.8 secs Computing kpt #: 261 total cpu time spent up to now is 108.2 secs Computing kpt #: 262 total cpu time spent up to now is 108.6 secs Computing kpt #: 263 total cpu time spent up to now is 109.0 secs Computing kpt #: 264 total cpu time spent up to now is 109.5 secs Computing kpt #: 265 total cpu time spent up to now is 110.1 secs Computing kpt #: 266 total cpu time spent up to now is 110.8 secs Computing kpt #: 267 total cpu time spent up to now is 111.4 secs Computing kpt #: 268 total cpu time spent up to now is 112.0 secs Computing kpt #: 269 total cpu time spent up to now is 112.5 secs Computing kpt #: 270 total cpu time spent up to now is 113.1 secs Computing kpt #: 271 total cpu time spent up to now is 113.6 secs Computing kpt #: 272 total cpu time spent up to now is 114.2 secs Computing kpt #: 273 total cpu time spent up to now is 114.8 secs Computing kpt #: 274 total cpu time spent up to now is 115.3 secs Computing kpt #: 275 total cpu time spent up to now is 115.7 secs Computing kpt #: 276 total cpu time spent up to now is 116.0 secs Computing kpt #: 277 total cpu time spent up to now is 116.3 secs Computing kpt #: 278 total cpu time spent up to now is 116.6 secs Computing kpt #: 279 total cpu time spent up to now is 117.0 secs Computing kpt #: 280 total cpu time spent up to now is 117.3 secs Computing kpt #: 281 total cpu time spent up to now is 117.6 secs Computing kpt #: 282 total cpu time spent up to now is 117.9 secs Computing kpt #: 283 total cpu time spent up to now is 118.2 secs Computing kpt #: 284 total cpu time spent up to now is 118.5 secs Computing kpt #: 285 total cpu time spent up to now is 118.9 secs Computing kpt #: 286 total cpu time spent up to now is 119.1 secs Computing kpt #: 287 total cpu time spent up to now is 119.5 secs Computing kpt #: 288 total cpu time spent up to now is 119.8 secs Computing kpt #: 289 total cpu time spent up to now is 120.1 secs Computing kpt #: 290 total cpu time spent up to now is 120.4 secs Computing kpt #: 291 total cpu time spent up to now is 120.7 secs Computing kpt #: 292 total cpu time spent up to now is 121.0 secs Computing kpt #: 293 total cpu time spent up to now is 121.3 secs Computing kpt #: 294 total cpu time spent up to now is 121.6 secs Computing kpt #: 295 total cpu time spent up to now is 122.0 secs Computing kpt #: 296 total cpu time spent up to now is 122.3 secs Computing kpt #: 297 total cpu time spent up to now is 122.6 secs Computing kpt #: 298 total cpu time spent up to now is 123.0 secs Computing kpt #: 299 total cpu time spent up to now is 123.4 secs Computing kpt #: 300 total cpu time spent up to now is 123.7 secs Computing kpt #: 301 total cpu time spent up to now is 124.1 secs Computing kpt #: 302 total cpu time spent up to now is 124.5 secs ethr = 6.25E-08, avg # of iterations = 38.4 total cpu time spent up to now is 124.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5173 PWs) bands (ev): -4.0364 -4.0364 -1.5651 -1.5651 2.7462 2.7462 2.8179 2.8179 2.8234 2.8234 3.1644 3.1644 3.2814 3.2814 3.5383 3.5383 3.5476 3.5476 3.5553 3.5553 4.3998 4.3998 4.4413 4.4413 k = 0.0000 0.0000 0.0174 ( 5173 PWs) bands (ev): -4.0352 -4.0352 -1.5668 -1.5668 2.7467 2.7467 2.8129 2.8129 2.8198 2.8198 3.1746 3.1746 3.2845 3.2845 3.4643 3.4643 3.5408 3.5408 3.6353 3.6353 4.3979 4.3979 4.4395 4.4395 k = 0.0000 0.0000 0.0349 ( 5175 PWs) bands (ev): -4.0319 -4.0319 -1.5720 -1.5720 2.7483 2.7483 2.7959 2.7959 2.8132 2.8132 3.2031 3.2031 3.2936 3.2936 3.3823 3.3823 3.5341 3.5341 3.7223 3.7223 4.3920 4.3920 4.4347 4.4347 k = 0.0000 0.0000 0.0523 ( 5179 PWs) bands (ev): -4.0263 -4.0263 -1.5807 -1.5807 2.7497 2.7497 2.7728 2.7728 2.8041 2.8041 3.2448 3.2448 3.2940 3.2940 3.3169 3.3169 3.5233 3.5233 3.8103 3.8103 4.3811 4.3811 4.4278 4.4278 k = 0.0000 0.0000 0.0697 ( 5189 PWs) bands (ev): -4.0186 -4.0186 -1.5927 -1.5927 2.7383 2.7383 2.7605 2.7605 2.7928 2.7928 3.2205 3.2205 3.2943 3.2943 3.3339 3.3339 3.5088 3.5088 3.8988 3.8988 4.3646 4.3646 4.4200 4.4200 k = 0.0000 0.0000 0.0872 ( 5191 PWs) bands (ev): -4.0086 -4.0086 -1.6080 -1.6080 2.7121 2.7121 2.7625 2.7625 2.7812 2.7812 3.1444 3.1444 3.3414 3.3414 3.3686 3.3686 3.4913 3.4913 3.9873 3.9873 4.3425 4.3425 4.4118 4.4118 k = 0.0000 0.0000 0.1046 ( 5192 PWs) bands (ev): -3.9964 -3.9964 -1.6266 -1.6266 2.6855 2.6855 2.7580 2.7580 2.7776 2.7776 3.0704 3.0704 3.3757 3.3757 3.4213 3.4213 3.4739 3.4739 4.0752 4.0752 4.3159 4.3159 4.4031 4.4031 k = 0.0000 0.0000 0.1221 ( 5194 PWs) bands (ev): -3.9821 -3.9821 -1.6484 -1.6484 2.6607 2.6607 2.7444 2.7444 2.7840 2.7840 2.9989 2.9989 3.4070 3.4070 3.4394 3.4394 3.4975 3.4975 4.1615 4.1615 4.2861 4.2861 4.3940 4.3940 k = 0.0000 0.0000 0.1395 ( 5200 PWs) bands (ev): -3.9656 -3.9656 -1.6731 -1.6731 2.6382 2.6382 2.7288 2.7288 2.7934 2.7934 2.9301 2.9301 3.4123 3.4123 3.4452 3.4452 3.5609 3.5609 4.2384 4.2384 4.2613 4.2613 4.3848 4.3848 k = 0.0000 0.0000 0.1569 ( 5200 PWs) bands (ev): -3.9470 -3.9470 -1.7009 -1.7009 2.6185 2.6185 2.7129 2.7129 2.8045 2.8045 2.8640 2.8640 3.3866 3.3866 3.4794 3.4794 3.6264 3.6264 4.2205 4.2205 4.3234 4.3234 4.3808 4.3808 k = 0.0000 0.0000 0.1744 ( 5196 PWs) bands (ev): -3.9263 -3.9263 -1.7314 -1.7314 2.6015 2.6015 2.6971 2.6971 2.8009 2.8009 2.8169 2.8169 3.3580 3.3580 3.5164 3.5164 3.6882 3.6882 4.1937 4.1937 4.3476 4.3476 4.4232 4.4232 k = 0.0000 0.0000 0.1918 ( 5198 PWs) bands (ev): -3.9036 -3.9036 -1.7645 -1.7645 2.5872 2.5872 2.6819 2.6819 2.7409 2.7409 2.8304 2.8304 3.3284 3.3284 3.5547 3.5547 3.7411 3.7411 4.1759 4.1759 4.3382 4.3382 4.4942 4.4942 k = 0.0000 0.0000 0.2092 ( 5202 PWs) bands (ev): -3.8788 -3.8788 -1.8002 -1.8002 2.5753 2.5753 2.6669 2.6669 2.6844 2.6844 2.8449 2.8449 3.2982 3.2982 3.5939 3.5939 3.7777 3.7777 4.1748 4.1748 4.3248 4.3248 4.5629 4.5629 k = 0.0000 0.0000 0.2267 ( 5202 PWs) bands (ev): -3.8520 -3.8520 -1.8383 -1.8383 2.5654 2.5654 2.6296 2.6296 2.6545 2.6545 2.8602 2.8602 3.2680 3.2680 3.6337 3.6337 3.7924 3.7924 4.1962 4.1962 4.3108 4.3108 4.6253 4.6253 k = 0.0000 0.0000 0.2441 ( 5206 PWs) bands (ev): -3.8232 -3.8232 -1.8786 -1.8786 2.5555 2.5555 2.5815 2.5815 2.6416 2.6416 2.8761 2.8761 3.2383 3.2383 3.6735 3.6735 3.7861 3.7861 4.2361 4.2361 4.3002 4.3002 4.6794 4.6794 k = 0.0000 0.0000 0.2615 ( 5208 PWs) bands (ev): -3.7925 -3.7925 -1.9209 -1.9209 2.5270 2.5270 2.5565 2.5565 2.6300 2.6300 2.8920 2.8920 3.2098 3.2098 3.7120 3.7120 3.7664 3.7664 4.2604 4.2604 4.3215 4.3215 4.7236 4.7236 k = 0.0000 0.0000 0.2790 ( 5208 PWs) bands (ev): -3.7600 -3.7600 -1.9651 -1.9651 2.4846 2.4846 2.5497 2.5497 2.6197 2.6197 2.9072 2.9072 3.1833 3.1833 3.7305 3.7305 3.7584 3.7584 4.2515 4.2515 4.3865 4.3865 4.7565 4.7565 k = 0.0000 0.0000 0.2964 ( 5220 PWs) bands (ev): -3.7257 -3.7257 -2.0111 -2.0111 2.4441 2.4441 2.5446 2.5446 2.6106 2.6106 2.9208 2.9208 3.1599 3.1599 3.7038 3.7038 3.7911 3.7911 4.2384 4.2384 4.4629 4.4629 4.7771 4.7771 k = 0.0000 0.0000 0.3139 ( 5224 PWs) bands (ev): -3.6896 -3.6896 -2.0586 -2.0586 2.4068 2.4068 2.5397 2.5397 2.6027 2.6027 2.9310 2.9310 3.1416 3.1416 3.6745 3.6745 3.8237 3.8237 4.2268 4.2268 4.5435 4.5435 4.7852 4.7852 k = 0.0000 0.0000 0.3313 ( 5230 PWs) bands (ev): -3.6517 -3.6517 -2.1077 -2.1077 2.3728 2.3728 2.5341 2.5341 2.5962 2.5962 2.9356 2.9356 3.1307 3.1307 3.6478 3.6478 3.8512 3.8512 4.2197 4.2197 4.6256 4.6256 4.7809 4.7809 k = 0.0000 0.0000 0.3487 ( 5232 PWs) bands (ev): -3.6123 -3.6123 -2.1580 -2.1580 2.3422 2.3422 2.5271 2.5271 2.5911 2.5911 2.9328 2.9328 3.1289 3.1289 3.6256 3.6256 3.8712 3.8712 4.2193 4.2193 4.7066 4.7066 4.7666 4.7666 k = 0.0000 0.0000 0.3662 ( 5228 PWs) bands (ev): -3.5712 -3.5712 -2.2095 -2.2095 2.3151 2.3151 2.5182 2.5182 2.5873 2.5873 2.9224 2.9224 3.1365 3.1365 3.6092 3.6092 3.8814 3.8814 4.2280 4.2280 4.7328 4.7328 4.7960 4.7960 k = 0.0000 0.0000 0.3836 ( 5228 PWs) bands (ev): -3.5287 -3.5287 -2.2620 -2.2620 2.2915 2.2915 2.5070 2.5070 2.5849 2.5849 2.9064 2.9064 3.1517 3.1517 3.5994 3.5994 3.8812 3.8812 4.2464 4.2464 4.6989 4.6989 4.8753 4.8753 k = 0.0000 0.0000 0.4010 ( 5234 PWs) bands (ev): -3.4846 -3.4846 -2.3153 -2.3153 2.2714 2.2714 2.4933 2.4933 2.5839 2.5839 2.8867 2.8867 3.1723 3.1723 3.5968 3.5968 3.8714 3.8714 4.2737 4.2737 4.6556 4.6556 4.9542 4.9542 k = 0.0000 0.0000 0.4185 ( 5230 PWs) bands (ev): -3.4392 -3.4392 -2.3695 -2.3695 2.2548 2.2548 2.4772 2.4772 2.5843 2.5843 2.8652 2.8652 3.1969 3.1969 3.6016 3.6016 3.8540 3.8540 4.3080 4.3080 4.6058 4.6058 5.0298 5.0298 k = 0.0000 0.0000 0.4359 ( 5226 PWs) bands (ev): -3.3925 -3.3925 -2.4242 -2.4242 2.2416 2.2416 2.4588 2.4588 2.5862 2.5862 2.8427 2.8427 3.2242 3.2242 3.6139 3.6139 3.8310 3.8310 4.3473 4.3473 4.5511 4.5511 5.0931 5.0931 k = 0.0000 0.0000 0.4534 ( 5218 PWs) bands (ev): -3.3445 -3.3445 -2.4795 -2.4795 2.2319 2.2319 2.4384 2.4384 2.5894 2.5894 2.8202 2.8202 3.2536 3.2536 3.6333 3.6333 3.8039 3.8039 4.3901 4.3901 4.4929 4.4929 5.0966 5.0966 k = 0.0000 0.0000 0.4708 ( 5230 PWs) bands (ev): -3.2954 -3.2954 -2.5351 -2.5351 2.2257 2.2257 2.4167 2.4167 2.5941 2.5941 2.7979 2.7979 3.2846 3.2846 3.6594 3.6594 3.7740 3.7740 4.4255 4.4255 4.4416 4.4416 5.0688 5.0688 k = 0.0000 0.0000 0.4882 ( 5224 PWs) bands (ev): -3.2452 -3.2452 -2.5911 -2.5911 2.2227 2.2227 2.3941 2.3941 2.6002 2.6002 2.7761 2.7761 3.3169 3.3169 3.6912 3.6912 3.7425 3.7425 4.3673 4.3673 4.4837 4.4837 5.0346 5.0346 k = 0.0000 0.0000 0.5057 ( 5216 PWs) bands (ev): -3.1941 -3.1941 -2.6471 -2.6471 2.2231 2.2231 2.3712 2.3712 2.6078 2.6078 2.7552 2.7552 3.3503 3.3503 3.7047 3.7047 3.7335 3.7335 4.3033 4.3033 4.5317 4.5317 4.9968 4.9968 k = 0.0000 0.0000 0.5231 ( 5214 PWs) bands (ev): -3.1420 -3.1420 -2.7033 -2.7033 2.2266 2.2266 2.3485 2.3485 2.6167 2.6167 2.7351 2.7351 3.3846 3.3846 3.6718 3.6718 3.7749 3.7749 4.2386 4.2386 4.5805 4.5805 4.9563 4.9563 k = 0.0000 0.0000 0.5405 ( 5220 PWs) bands (ev): -3.0890 -3.0890 -2.7594 -2.7594 2.2332 2.2332 2.3266 2.3266 2.6269 2.6269 2.7161 2.7161 3.4197 3.4197 3.6364 3.6364 3.8225 3.8225 4.1742 4.1742 4.6295 4.6295 4.9135 4.9135 k = 0.0000 0.0000 0.5580 ( 5228 PWs) bands (ev): -3.0354 -3.0354 -2.8153 -2.8153 2.2427 2.2427 2.3059 2.3059 2.6386 2.6386 2.6981 2.6981 3.4553 3.4553 3.6004 3.6004 3.8743 3.8743 4.1105 4.1105 4.6786 4.6786 4.8689 4.8689 k = 0.0000 0.0000 0.5754 ( 5216 PWs) bands (ev): -2.9811 -2.9811 -2.8709 -2.8709 2.2550 2.2550 2.2869 2.2869 2.6516 2.6516 2.6814 2.6814 3.4913 3.4913 3.5640 3.5640 3.9295 3.9295 4.0481 4.0481 4.7273 4.7273 4.8228 4.8228 k = 0.0000 0.0000 0.5928 ( 5220 PWs) bands (ev): -2.9262 -2.9262 -2.9262 -2.9262 2.2698 2.2698 2.2698 2.2698 2.6658 2.6658 2.6658 2.6658 3.5276 3.5276 3.5276 3.5276 3.9876 3.9876 3.9876 3.9876 4.7755 4.7755 4.7755 4.7755 k = 0.0000 0.0000 0.5928 ( 5220 PWs) bands (ev): -2.9262 -2.9262 -2.9262 -2.9262 2.2698 2.2698 2.2698 2.2698 2.6658 2.6658 2.6658 2.6658 3.5276 3.5276 3.5276 3.5276 3.9876 3.9876 3.9876 3.9876 4.7755 4.7755 4.7755 4.7755 k =-0.0147 0.0094 0.5928 ( 5224 PWs) bands (ev): -2.9260 -2.9260 -2.9258 -2.9258 2.2578 2.2578 2.2644 2.2644 2.6731 2.6731 2.6781 2.6781 3.5250 3.5250 3.5271 3.5271 3.9864 3.9864 3.9868 3.9868 4.7755 4.7755 4.7791 4.7791 k =-0.0294 0.0187 0.5928 ( 5212 PWs) bands (ev): -2.9251 -2.9251 -2.9246 -2.9246 2.2314 2.2314 2.2433 2.2433 2.6983 2.6983 2.7071 2.7071 3.5191 3.5191 3.5234 3.5234 3.9833 3.9833 3.9840 3.9840 4.7792 4.7792 4.7862 4.7862 k =-0.0441 0.0281 0.5928 ( 5208 PWs) bands (ev): -2.9234 -2.9234 -2.9228 -2.9228 2.1955 2.1955 2.2111 2.2111 2.7366 2.7366 2.7476 2.7476 3.5098 3.5098 3.5164 3.5164 3.9789 3.9789 3.9798 3.9798 4.7862 4.7862 4.7964 4.7964 k =-0.0588 0.0375 0.5928 ( 5208 PWs) bands (ev): -2.9211 -2.9211 -2.9203 -2.9203 2.1542 2.1542 2.1724 2.1724 2.7835 2.7835 2.7955 2.7955 3.4971 3.4971 3.5059 3.5059 3.9741 3.9741 3.9748 3.9748 4.7960 4.7960 4.8091 4.8091 k =-0.0735 0.0468 0.5928 ( 5204 PWs) bands (ev): -2.9182 -2.9182 -2.9171 -2.9171 2.1103 2.1103 2.1303 2.1303 2.8355 2.8355 2.8476 2.8476 3.4809 3.4809 3.4919 3.4919 3.9696 3.9696 3.9699 3.9699 4.8081 4.8081 4.8237 4.8237 k =-0.0882 0.0562 0.5928 ( 5204 PWs) bands (ev): -2.9146 -2.9146 -2.9133 -2.9133 2.0655 2.0655 2.0868 2.0868 2.8902 2.8902 2.9020 2.9020 3.4614 3.4614 3.4746 3.4746 3.9659 3.9659 3.9662 3.9662 4.8219 4.8219 4.8396 4.8396 k =-0.1029 0.0656 0.5928 ( 5198 PWs) bands (ev): -2.9104 -2.9104 -2.9090 -2.9090 2.0208 2.0208 2.0432 2.0432 2.9455 2.9455 2.9568 2.9568 3.4392 3.4392 3.4544 3.4544 3.9638 3.9638 3.9648 3.9648 4.8367 4.8367 4.8560 4.8560 k =-0.1176 0.0749 0.5928 ( 5188 PWs) bands (ev): -2.9057 -2.9057 -2.9040 -2.9040 1.9771 1.9771 2.0003 2.0003 2.9995 2.9995 3.0100 3.0100 3.4157 3.4157 3.4326 3.4326 3.9639 3.9639 3.9656 3.9656 4.8519 4.8519 4.8725 4.8725 k =-0.1324 0.0843 0.5928 ( 5198 PWs) bands (ev): -2.9004 -2.9004 -2.8986 -2.8986 1.9348 1.9348 1.9587 1.9587 3.0489 3.0489 3.0588 3.0588 3.3936 3.3936 3.4117 3.4117 3.9667 3.9667 3.9690 3.9690 4.8671 4.8671 4.8885 4.8885 k =-0.1471 0.0937 0.5928 ( 5202 PWs) bands (ev): -2.8946 -2.8946 -2.8926 -2.8926 1.8943 1.8943 1.9187 1.9187 3.0887 3.0887 3.0983 3.0983 3.3780 3.3780 3.3966 3.3966 3.9723 3.9723 3.9751 3.9751 4.8817 4.8817 4.9038 4.9038 k =-0.1618 0.1031 0.5928 ( 5206 PWs) bands (ev): -2.8884 -2.8884 -2.8863 -2.8863 1.8557 1.8557 1.8806 1.8806 3.1108 3.1108 3.1213 3.1213 3.3770 3.3770 3.3946 3.3946 3.9806 3.9806 3.9839 3.9839 4.8956 4.8956 4.9179 4.9179 k =-0.1765 0.1124 0.5928 ( 5210 PWs) bands (ev): -2.8818 -2.8818 -2.8796 -2.8796 1.8195 1.8195 1.8448 1.8448 3.1093 3.1093 3.1219 3.1219 3.3966 3.3966 3.4117 3.4117 3.9915 3.9915 3.9951 3.9951 4.9083 4.9083 4.9307 4.9307 k =-0.1912 0.1218 0.5928 ( 5206 PWs) bands (ev): -2.8748 -2.8748 -2.8725 -2.8725 1.7856 1.7856 1.8112 1.8112 3.0873 3.0873 3.1022 3.1022 3.4342 3.4342 3.4464 3.4464 4.0049 4.0049 4.0087 4.0087 4.9198 4.9198 4.9419 4.9419 k =-0.2059 0.1312 0.5928 ( 5208 PWs) bands (ev): -2.8676 -2.8676 -2.8652 -2.8652 1.7543 1.7543 1.7801 1.7801 3.0520 3.0520 3.0686 3.0686 3.4826 3.4826 3.4923 3.4923 4.0206 4.0206 4.0243 4.0243 4.9299 4.9299 4.9517 4.9517 k =-0.2206 0.1405 0.5928 ( 5204 PWs) bands (ev): -2.8602 -2.8602 -2.8577 -2.8577 1.7256 1.7256 1.7516 1.7516 3.0092 3.0092 3.0269 3.0269 3.5366 3.5366 3.5441 3.5441 4.0383 4.0383 4.0419 4.0419 4.9385 4.9385 4.9598 4.9598 k =-0.2353 0.1499 0.5928 ( 5216 PWs) bands (ev): -2.8526 -2.8526 -2.8501 -2.8501 1.6996 1.6996 1.7257 1.7257 2.9618 2.9618 2.9804 2.9804 3.5933 3.5933 3.5989 3.5989 4.0577 4.0577 4.0611 4.0611 4.9457 4.9457 4.9664 4.9664 k =-0.2500 0.1593 0.5928 ( 5216 PWs) bands (ev): -2.8450 -2.8450 -2.8424 -2.8424 1.6763 1.6763 1.7025 1.7025 2.9118 2.9118 2.9309 2.9309 3.6513 3.6513 3.6550 3.6550 4.0786 4.0786 4.0817 4.0817 4.9514 4.9514 4.9715 4.9715 k =-0.2647 0.1686 0.5928 ( 5204 PWs) bands (ev): -2.8373 -2.8373 -2.8347 -2.8347 1.6559 1.6559 1.6820 1.6820 2.8602 2.8602 2.8797 2.8797 3.7097 3.7097 3.7117 3.7117 4.1008 4.1008 4.1035 4.1035 4.9558 4.9558 4.9751 4.9751 k =-0.2794 0.1780 0.5928 ( 5206 PWs) bands (ev): -2.8296 -2.8296 -2.8270 -2.8270 1.6383 1.6383 1.6642 1.6642 2.8079 2.8079 2.8275 2.8275 3.7681 3.7681 3.7683 3.7683 4.1239 4.1239 4.1261 4.1261 4.9588 4.9588 4.9774 4.9774 k =-0.2941 0.1874 0.5928 ( 5206 PWs) bands (ev): -2.8221 -2.8221 -2.8195 -2.8195 1.6235 1.6235 1.6491 1.6491 2.7555 2.7555 2.7752 2.7752 3.8247 3.8247 3.8262 3.8262 4.1478 4.1478 4.1494 4.1494 4.9605 4.9605 4.9784 4.9784 k =-0.3088 0.1967 0.5928 ( 5210 PWs) bands (ev): -2.8147 -2.8147 -2.8122 -2.8122 1.6114 1.6114 1.6367 1.6367 2.7035 2.7035 2.7231 2.7231 3.8806 3.8806 3.8839 3.8839 4.1721 4.1721 4.1730 4.1730 4.9611 4.9611 4.9783 4.9783 k =-0.3235 0.2061 0.5928 ( 5206 PWs) bands (ev): -2.8076 -2.8076 -2.8052 -2.8052 1.6021 1.6021 1.6268 1.6268 2.6523 2.6523 2.6717 2.6717 3.9359 3.9359 3.9410 3.9410 4.1966 4.1966 4.1966 4.1966 4.9606 4.9606 4.9772 4.9772 k =-0.3382 0.2155 0.5928 ( 5206 PWs) bands (ev): -2.8008 -2.8008 -2.7985 -2.7985 1.5953 1.5953 1.6193 1.6193 2.6025 2.6025 2.6216 2.6216 3.9906 3.9906 3.9975 3.9975 4.2200 4.2200 4.2209 4.2209 4.9591 4.9591 4.9752 4.9752 k =-0.3529 0.2248 0.5928 ( 5202 PWs) bands (ev): -2.7943 -2.7943 -2.7921 -2.7921 1.5909 1.5909 1.6142 1.6142 2.5545 2.5545 2.5731 2.5731 4.0446 4.0446 4.0533 4.0533 4.2428 4.2428 4.2449 4.2449 4.9568 4.9568 4.9724 4.9724 k =-0.3676 0.2342 0.5928 ( 5190 PWs) bands (ev): -2.7883 -2.7883 -2.7863 -2.7863 1.5888 1.5888 1.6110 1.6110 2.5088 2.5088 2.5267 2.5267 4.0976 4.0976 4.1084 4.1084 4.2647 4.2647 4.2682 4.2682 4.9535 4.9535 4.9689 4.9689 k =-0.3824 0.2436 0.5928 ( 5196 PWs) bands (ev): -2.7827 -2.7827 -2.7808 -2.7808 1.5887 1.5887 1.6097 1.6097 2.4658 2.4658 2.4829 2.4829 4.1494 4.1494 4.1625 4.1625 4.2856 4.2856 4.2909 4.2909 4.9495 4.9495 4.9647 4.9647 k =-0.3971 0.2530 0.5928 ( 5184 PWs) bands (ev): -2.7776 -2.7776 -2.7760 -2.7760 1.5904 1.5904 1.6098 1.6098 2.4261 2.4261 2.4420 2.4420 4.1994 4.1994 4.2154 4.2154 4.3051 4.3051 4.3129 4.3129 4.9444 4.9445 4.9597 4.9597 k =-0.4118 0.2623 0.5928 ( 5190 PWs) bands (ev): -2.7731 -2.7731 -2.7717 -2.7717 1.5935 1.5935 1.6111 1.6111 2.3901 2.3901 2.4047 2.4047 4.2465 4.2465 4.2662 4.2662 4.3234 4.3234 4.3348 4.3348 4.9382 4.9382 4.9535 4.9535 k =-0.4265 0.2717 0.5928 ( 5194 PWs) bands (ev): -2.7692 -2.7692 -2.7680 -2.7680 1.5976 1.5976 1.6130 1.6130 2.3586 2.3586 2.3715 2.3715 4.2881 4.2881 4.3121 4.3121 4.3424 4.3424 4.3581 4.3581 4.9301 4.9301 4.9452 4.9452 k =-0.4412 0.2811 0.5928 ( 5194 PWs) bands (ev): -2.7660 -2.7660 -2.7650 -2.7650 1.6022 1.6022 1.6152 1.6152 2.3320 2.3320 2.3429 2.3429 4.3204 4.3204 4.3412 4.3412 4.3728 4.3728 4.3856 4.3856 4.9190 4.9190 4.9322 4.9322 k =-0.4559 0.2904 0.5928 ( 5198 PWs) bands (ev): -2.7634 -2.7634 -2.7626 -2.7626 1.6069 1.6069 1.6170 1.6170 2.3109 2.3109 2.3194 2.3194 4.3420 4.3420 4.3545 4.3545 4.4114 4.4114 4.4169 4.4169 4.9034 4.9034 4.9119 4.9119 k =-0.4706 0.2998 0.5928 ( 5196 PWs) bands (ev): -2.7615 -2.7615 -2.7610 -2.7610 1.6112 1.6112 1.6182 1.6182 2.2959 2.2959 2.3018 2.3018 4.3554 4.3554 4.3623 4.3623 4.4451 4.4451 4.4466 4.4466 4.8848 4.8848 4.8881 4.8881 k =-0.4853 0.3092 0.5928 ( 5198 PWs) bands (ev): -2.7603 -2.7603 -2.7600 -2.7600 1.6148 1.6148 1.6183 1.6183 2.2873 2.2873 2.2903 2.2903 4.3633 4.3633 4.3664 4.3664 4.4681 4.4681 4.4682 4.4682 4.8687 4.8687 4.8693 4.8693 k =-0.5000 0.3185 0.5928 ( 5200 PWs) bands (ev): -2.7598 -2.7598 -2.7598 -2.7598 1.6172 1.6172 1.6172 1.6172 2.2855 2.2855 2.2855 2.2855 4.3667 4.3667 4.3667 4.3667 4.4763 4.4763 4.4763 4.4763 4.8622 4.8622 4.8622 4.8622 k =-0.5000 0.3185 0.5928 ( 5200 PWs) bands (ev): -2.7598 -2.7598 -2.7598 -2.7598 1.6172 1.6172 1.6172 1.6172 2.2855 2.2855 2.2855 2.2855 4.3667 4.3667 4.3667 4.3667 4.4763 4.4763 4.4763 4.4763 4.8622 4.8622 4.8622 4.8622 k =-0.4896 0.3119 0.5805 ( 5194 PWs) bands (ev): -2.7615 -2.7615 -2.7588 -2.7588 1.6144 1.6144 1.6187 1.6187 2.2864 2.2864 2.2913 2.2913 4.3631 4.3631 4.3665 4.3665 4.4628 4.4628 4.4736 4.4736 4.8633 4.8633 4.8746 4.8746 k =-0.4792 0.3053 0.5681 ( 5192 PWs) bands (ev): -2.7667 -2.7667 -2.7557 -2.7557 1.6090 1.6090 1.6205 1.6205 2.2909 2.2909 2.3068 2.3068 4.3541 4.3541 4.3628 4.3628 4.4284 4.4284 4.4660 4.4660 4.8660 4.8660 4.9048 4.9048 k =-0.4688 0.2986 0.5558 ( 5188 PWs) bands (ev): -2.7753 -2.7753 -2.7507 -2.7507 1.6011 1.6011 1.6232 1.6232 2.2984 2.2984 2.3318 2.3318 4.3345 4.3345 4.3550 4.3550 4.3887 4.3887 4.4538 4.4538 4.8701 4.8701 4.9362 4.9362 k =-0.4583 0.2920 0.5434 ( 5184 PWs) bands (ev): -2.7872 -2.7872 -2.7436 -2.7436 1.5914 1.5914 1.6269 1.6269 2.3088 2.3088 2.3651 2.3651 4.2918 4.2918 4.3413 4.3413 4.3650 4.3650 4.4376 4.4376 4.8747 4.8747 4.9552 4.9552 k =-0.4479 0.2854 0.5311 ( 5188 PWs) bands (ev): -2.8024 -2.8024 -2.7346 -2.7346 1.5810 1.5810 1.6316 1.6316 2.3223 2.3223 2.4057 2.4057 4.2331 4.2331 4.3241 4.3241 4.3527 4.3527 4.4184 4.4184 4.8790 4.8790 4.9657 4.9657 k =-0.4375 0.2787 0.5187 ( 5184 PWs) bands (ev): -2.8207 -2.8207 -2.7236 -2.7236 1.5706 1.5706 1.6374 1.6374 2.3387 2.3387 2.4524 2.4524 4.1692 4.1692 4.3053 4.3053 4.3421 4.3421 4.3966 4.3966 4.8826 4.8826 4.9730 4.9730 k =-0.4271 0.2721 0.5064 ( 5184 PWs) bands (ev): -2.8419 -2.8419 -2.7107 -2.7107 1.5610 1.5610 1.6442 1.6442 2.3580 2.3580 2.5039 2.5039 4.1037 4.1037 4.2854 4.2854 4.3313 4.3313 4.3729 4.3729 4.8850 4.8851 4.9790 4.9790 k =-0.4167 0.2654 0.4940 ( 5186 PWs) bands (ev): -2.8660 -2.8660 -2.6958 -2.6958 1.5530 1.5530 1.6521 1.6521 2.3803 2.3803 2.5592 2.5592 4.0381 4.0381 4.2649 4.2649 4.3200 4.3200 4.3478 4.3478 4.8859 4.8859 4.9839 4.9839 k =-0.4062 0.2588 0.4817 ( 5190 PWs) bands (ev): -2.8927 -2.8927 -2.6791 -2.6791 1.5469 1.5469 1.6611 1.6611 2.4055 2.4055 2.6174 2.6174 3.9731 3.9731 4.2446 4.2446 4.3078 4.3078 4.3221 4.3221 4.8851 4.8851 4.9875 4.9875 k =-0.3958 0.2522 0.4693 ( 5206 PWs) bands (ev): -2.9218 -2.9218 -2.6605 -2.6605 1.5432 1.5432 1.6711 1.6711 2.4335 2.4335 2.6772 2.6772 3.9092 3.9092 4.2251 4.2251 4.2910 4.2910 4.3000 4.3000 4.8824 4.8824 4.9897 4.9897 k =-0.3854 0.2455 0.4570 ( 5200 PWs) bands (ev): -2.9532 -2.9532 -2.6402 -2.6402 1.5420 1.5420 1.6823 1.6823 2.4643 2.4643 2.7378 2.7378 3.8467 3.8467 4.2073 4.2073 4.2654 4.2654 4.2863 4.2863 4.8779 4.8779 4.9900 4.9900 k =-0.3750 0.2389 0.4446 ( 5204 PWs) bands (ev): -2.9866 -2.9866 -2.6180 -2.6180 1.5437 1.5437 1.6945 1.6945 2.4979 2.4979 2.7979 2.7979 3.7858 3.7858 4.1915 4.1915 4.2385 4.2385 4.2741 4.2741 4.8715 4.8715 4.9881 4.9881 k =-0.3646 0.2323 0.4323 ( 5198 PWs) bands (ev): -3.0218 -3.0218 -2.5942 -2.5942 1.5484 1.5484 1.7079 1.7079 2.5341 2.5341 2.8563 2.8563 3.7268 3.7268 4.1777 4.1777 4.2129 4.2129 4.2622 4.2622 4.8632 4.8632 4.9838 4.9838 k =-0.3542 0.2256 0.4199 ( 5190 PWs) bands (ev): -3.0586 -3.0586 -2.5688 -2.5688 1.5562 1.5562 1.7223 1.7223 2.5730 2.5730 2.9118 2.9118 3.6699 3.6699 4.1624 4.1624 4.1935 4.1935 4.2506 4.2506 4.8533 4.8533 4.9768 4.9768 k =-0.3438 0.2190 0.4076 ( 5190 PWs) bands (ev): -3.0967 -3.0967 -2.5417 -2.5417 1.5671 1.5671 1.7379 1.7379 2.6145 2.6145 2.9629 2.9629 3.6150 3.6150 4.1401 4.1401 4.1869 4.1869 4.2394 4.2394 4.8419 4.8419 4.9669 4.9669 k =-0.3333 0.2124 0.3952 ( 5194 PWs) bands (ev): -3.1360 -3.1360 -2.5132 -2.5132 1.5813 1.5813 1.7547 1.7547 2.6583 2.6583 3.0084 3.0084 3.5625 3.5625 4.1135 4.1135 4.1917 4.1917 4.2286 4.2286 4.8291 4.8291 4.9538 4.9538 k =-0.3229 0.2057 0.3829 ( 5194 PWs) bands (ev): -3.1762 -3.1762 -2.4832 -2.4832 1.5987 1.5987 1.7725 1.7725 2.7045 2.7045 3.0471 3.0471 3.5123 3.5123 4.0856 4.0856 4.2047 4.2047 4.2193 4.2193 4.8151 4.8151 4.9375 4.9375 k =-0.3125 0.1991 0.3705 ( 5198 PWs) bands (ev): -3.2172 -3.2172 -2.4519 -2.4519 1.6193 1.6193 1.7916 1.7916 2.7527 2.7527 3.0782 3.0782 3.4648 3.4648 4.0573 4.0573 4.2057 4.2057 4.2312 4.2312 4.8003 4.8003 4.9180 4.9180 k =-0.3021 0.1924 0.3582 ( 5208 PWs) bands (ev): -3.2586 -3.2586 -2.4193 -2.4193 1.6431 1.6431 1.8118 1.8118 2.8027 2.8027 3.1011 3.1011 3.4200 3.4200 4.0290 4.0290 4.1961 4.1961 4.2626 4.2626 4.7850 4.7850 4.8952 4.8952 k =-0.2917 0.1858 0.3458 ( 5208 PWs) bands (ev): -3.3004 -3.3004 -2.3855 -2.3855 1.6702 1.6702 1.8333 1.8333 2.8541 2.8541 3.1160 3.1160 3.3784 3.3784 4.0009 4.0009 4.1860 4.1860 4.3021 4.3021 4.7696 4.7696 4.8694 4.8694 k =-0.2812 0.1792 0.3335 ( 5202 PWs) bands (ev): -3.3423 -3.3423 -2.3506 -2.3506 1.7005 1.7005 1.8560 1.8560 2.9061 2.9061 3.1234 3.1234 3.3405 3.3405 3.9730 3.9730 4.1758 4.1758 4.3479 4.3479 4.7550 4.7550 4.8408 4.8408 k =-0.2708 0.1725 0.3211 ( 5196 PWs) bands (ev): -3.3841 -3.3841 -2.3148 -2.3148 1.7340 1.7340 1.8798 1.8798 2.9574 2.9574 3.1242 3.1242 3.3076 3.3076 3.9456 3.9456 4.1652 4.1652 4.3973 4.3973 4.7424 4.7424 4.8097 4.8097 k =-0.2604 0.1659 0.3088 ( 5200 PWs) bands (ev): -3.4257 -3.4257 -2.2781 -2.2781 1.7707 1.7707 1.9050 1.9050 3.0053 3.0053 3.1194 3.1194 3.2821 3.2821 3.9186 3.9186 4.1539 4.1539 4.4466 4.4466 4.7338 4.7338 4.7769 4.7769 k =-0.2500 0.1593 0.2964 ( 5200 PWs) bands (ev): -3.4669 -3.4669 -2.2406 -2.2406 1.8104 1.8104 1.9314 1.9314 3.0442 3.0442 3.1102 3.1102 3.2693 3.2693 3.8922 3.8922 4.1417 4.1417 4.4897 4.4897 4.7289 4.7289 4.7474 4.7474 k =-0.2396 0.1526 0.2841 ( 5194 PWs) bands (ev): -3.5075 -3.5075 -2.2026 -2.2026 1.8533 1.8533 1.9592 1.9592 3.0657 3.0657 3.0980 3.0980 3.2768 3.2768 3.8663 3.8663 4.1281 4.1281 4.5192 4.5192 4.6994 4.6994 4.7152 4.7152 k =-0.2292 0.1460 0.2717 ( 5214 PWs) bands (ev): -3.5474 -3.5474 -2.1640 -2.1640 1.8991 1.8991 1.9883 1.9883 3.0658 3.0658 3.0841 3.0841 3.3079 3.3079 3.8411 3.8411 4.1125 4.1125 4.5308 4.5308 4.6176 4.6176 4.6686 4.6686 k =-0.2188 0.1394 0.2594 ( 5214 PWs) bands (ev): -3.5865 -3.5865 -2.1251 -2.1251 1.9478 1.9478 2.0188 2.0188 3.0524 3.0524 3.0682 3.0682 3.3557 3.3557 3.8166 3.8166 4.0943 4.0943 4.5211 4.5211 4.5304 4.5304 4.6333 4.6333 k =-0.2083 0.1327 0.2470 ( 5206 PWs) bands (ev): -3.6245 -3.6245 -2.0861 -2.0861 1.9992 1.9992 2.0509 2.0509 3.0338 3.0338 3.0496 3.0496 3.4125 3.4125 3.7929 3.7929 4.0729 4.0729 4.4305 4.4305 4.5148 4.5148 4.6001 4.6001 k =-0.1979 0.1261 0.2347 ( 5198 PWs) bands (ev): -3.6615 -3.6615 -2.0470 -2.0470 2.0525 2.0525 2.0854 2.0854 3.0136 3.0136 3.0296 3.0296 3.4736 3.4736 3.7700 3.7700 4.0476 4.0476 4.3389 4.3389 4.4959 4.4959 4.5696 4.5696 k =-0.1875 0.1195 0.2223 ( 5208 PWs) bands (ev): -3.6972 -3.6972 -2.0081 -2.0081 2.1040 2.1040 2.1257 2.1257 2.9930 2.9930 3.0091 3.0091 3.5366 3.5366 3.7479 3.7479 4.0180 4.0180 4.2496 4.2496 4.4733 4.4733 4.5424 4.5424 k =-0.1771 0.1128 0.2100 ( 5204 PWs) bands (ev): -3.7316 -3.7316 -1.9695 -1.9695 2.1466 2.1466 2.1791 2.1791 2.9726 2.9726 2.9889 2.9889 3.5996 3.5996 3.7268 3.7268 3.9836 3.9836 4.1641 4.1641 4.4486 4.4486 4.5185 4.5185 k =-0.1667 0.1062 0.1976 ( 5202 PWs) bands (ev): -3.7645 -3.7645 -1.9314 -1.9314 2.1852 2.1852 2.2405 2.2405 2.9525 2.9525 2.9694 2.9694 3.6598 3.6598 3.7067 3.7067 3.9447 3.9447 4.0842 4.0842 4.4223 4.4224 4.4979 4.4979 k =-0.1562 0.0995 0.1853 ( 5194 PWs) bands (ev): -3.7959 -3.7959 -1.8940 -1.8940 2.2239 2.2239 2.3055 2.3055 2.9332 2.9332 2.9510 2.9510 3.6867 3.6867 3.7134 3.7134 3.9018 3.9018 4.0143 4.0143 4.3949 4.3949 4.4803 4.4803 k =-0.1458 0.0929 0.1729 ( 5192 PWs) bands (ev): -3.8256 -3.8256 -1.8576 -1.8576 2.2636 2.2636 2.3733 2.3733 2.9146 2.9146 2.9339 2.9339 3.6688 3.6688 3.7452 3.7452 3.8564 3.8564 3.9669 3.9669 4.3658 4.3658 4.4658 4.4658 k =-0.1354 0.0863 0.1606 ( 5192 PWs) bands (ev): -3.8536 -3.8536 -1.8223 -1.8223 2.3043 2.3043 2.4433 2.4433 2.8971 2.8971 2.9183 2.9183 3.6515 3.6515 3.7356 3.7356 3.8080 3.8080 3.9633 3.9633 4.3347 4.3347 4.4542 4.4542 k =-0.1250 0.0796 0.1482 ( 5194 PWs) bands (ev): -3.8799 -3.8799 -1.7883 -1.7883 2.3462 2.3462 2.5149 2.5149 2.8811 2.8811 2.9040 2.9040 3.6352 3.6352 3.6921 3.6921 3.7551 3.7551 3.9981 3.9981 4.3009 4.3009 4.4450 4.4450 k =-0.1146 0.0730 0.1359 ( 5192 PWs) bands (ev): -3.9043 -3.9043 -1.7560 -1.7560 2.3892 2.3892 2.5873 2.5873 2.8676 2.8676 2.8913 2.8913 3.6195 3.6195 3.6372 3.6372 3.6997 3.6997 4.0477 4.0477 4.2638 4.2638 4.4382 4.4382 k =-0.1042 0.0664 0.1235 ( 5192 PWs) bands (ev): -3.9267 -3.9267 -1.7255 -1.7255 2.4332 2.4332 2.6582 2.6582 2.8584 2.8584 2.8804 2.8804 3.5804 3.5804 3.6033 3.6033 3.6448 3.6448 4.1007 4.1007 4.2230 4.2230 4.4331 4.4331 k =-0.0938 0.0597 0.1112 ( 5192 PWs) bands (ev): -3.9472 -3.9472 -1.6970 -1.6970 2.4781 2.4781 2.7206 2.7206 2.8569 2.8569 2.8746 2.8746 3.5260 3.5260 3.5730 3.5730 3.6044 3.6044 4.1516 4.1516 4.1792 4.1792 4.4296 4.4296 k =-0.0833 0.0531 0.0988 ( 5198 PWs) bands (ev): -3.9657 -3.9657 -1.6707 -1.6707 2.5239 2.5239 2.7588 2.7588 2.8548 2.8548 2.8980 2.8980 3.4750 3.4750 3.5202 3.5202 3.5879 3.5879 4.1258 4.1258 4.2046 4.2046 4.4273 4.4273 k =-0.0729 0.0465 0.0865 ( 5196 PWs) bands (ev): -3.9821 -3.9821 -1.6470 -1.6470 2.5701 2.5701 2.7693 2.7693 2.8479 2.8479 2.9581 2.9581 3.4280 3.4280 3.4646 3.4646 3.5768 3.5768 4.0704 4.0704 4.2504 4.2505 4.4260 4.4260 k =-0.0625 0.0398 0.0741 ( 5188 PWs) bands (ev): -3.9964 -3.9964 -1.6259 -1.6259 2.6165 2.6165 2.7679 2.7679 2.8410 2.8410 3.0341 3.0341 3.3835 3.3835 3.4121 3.4121 3.5677 3.5677 4.0094 4.0094 4.2918 4.2918 4.4256 4.4256 k =-0.0521 0.0332 0.0618 ( 5186 PWs) bands (ev): -4.0086 -4.0086 -1.6077 -1.6077 2.6623 2.6623 2.7634 2.7634 2.8350 2.8350 3.1161 3.1161 3.3374 3.3374 3.3686 3.3686 3.5601 3.5601 3.9429 3.9429 4.3274 4.3274 4.4262 4.4262 k =-0.0417 0.0265 0.0494 ( 5184 PWs) bands (ev): -4.0185 -4.0185 -1.5926 -1.5926 2.7063 2.7063 2.7589 2.7589 2.8299 2.8299 3.2007 3.2007 3.2887 3.2887 3.3366 3.3366 3.5539 3.5539 3.8716 3.8716 4.3564 4.3564 4.4278 4.4278 k =-0.0312 0.0199 0.0371 ( 5188 PWs) bands (ev): -4.0263 -4.0263 -1.5807 -1.5807 2.7429 2.7429 2.7596 2.7596 2.8259 2.8259 3.2421 3.2421 3.2841 3.2841 3.3161 3.3161 3.5491 3.5491 3.7958 3.7958 4.3778 4.3778 4.4309 4.4309 k =-0.0208 0.0133 0.0247 ( 5172 PWs) bands (ev): -4.0319 -4.0319 -1.5721 -1.5721 2.7481 2.7481 2.7867 2.7867 2.8231 2.8231 3.2025 3.2025 3.2938 3.2938 3.3767 3.3767 3.5457 3.5457 3.7164 3.7164 4.3912 4.3912 4.4354 4.4354 k =-0.0104 0.0066 0.0124 ( 5173 PWs) bands (ev): -4.0352 -4.0352 -1.5669 -1.5669 2.7467 2.7467 2.8108 2.8108 2.8219 2.8219 3.1746 3.1746 3.2846 3.2846 3.4627 3.4627 3.5437 3.5437 3.6341 3.6341 4.3979 4.3979 4.4396 4.4396 k = 0.0000 0.0000 0.0000 ( 5173 PWs) bands (ev): -4.0364 -4.0364 -1.5651 -1.5651 2.7462 2.7462 2.8179 2.8179 2.8234 2.8234 3.1644 3.1644 3.2814 3.2814 3.5383 3.5383 3.5476 3.5476 3.5553 3.5553 4.3998 4.3998 4.4413 4.4413 k = 0.0000 0.0000 0.0000 ( 5173 PWs) bands (ev): -4.0364 -4.0364 -1.5651 -1.5651 2.7462 2.7462 2.8179 2.8179 2.8234 2.8234 3.1644 3.1644 3.2814 3.2814 3.5383 3.5383 3.5476 3.5476 3.5553 3.5553 4.3998 4.3998 4.4413 4.4413 k = 0.0094 0.0148-0.0000 ( 5181 PWs) bands (ev): -4.0350 -4.0350 -1.5645 -1.5645 2.7417 2.7417 2.8091 2.8091 2.8144 2.8144 3.1650 3.1650 3.2648 3.2648 3.5493 3.5493 3.5555 3.5555 3.5688 3.5688 4.3989 4.3989 4.4405 4.4405 k = 0.0189 0.0296-0.0000 ( 5197 PWs) bands (ev): -4.0310 -4.0310 -1.5627 -1.5627 2.7282 2.7282 2.7843 2.7843 2.7888 2.7888 3.1660 3.1660 3.2218 3.2218 3.5809 3.5809 3.5809 3.5809 3.6005 3.6005 4.3961 4.3961 4.4380 4.4380 k = 0.0283 0.0444-0.0000 ( 5205 PWs) bands (ev): -4.0244 -4.0244 -1.5597 -1.5597 2.7058 2.7058 2.7472 2.7472 2.7504 2.7504 3.1467 3.1467 3.1824 3.1824 3.6162 3.6162 3.6294 3.6294 3.6458 3.6458 4.3915 4.3915 4.4341 4.4341 k = 0.0377 0.0592-0.0000 ( 5185 PWs) bands (ev): -4.0152 -4.0152 -1.5557 -1.5557 2.6743 2.6743 2.7021 2.7021 2.7032 2.7032 3.0764 3.0764 3.1833 3.1833 3.6519 3.6519 3.6908 3.6908 3.7048 3.7048 4.3850 4.3850 4.4286 4.4286 k = 0.0472 0.0741-0.0000 ( 5169 PWs) bands (ev): -4.0033 -4.0033 -1.5507 -1.5507 2.6332 2.6332 2.6505 2.6505 2.6533 2.6533 2.9927 2.9927 3.1907 3.1907 3.6851 3.6851 3.7618 3.7618 3.7748 3.7748 4.3765 4.3765 4.4219 4.4219 k = 0.0566 0.0889-0.0000 ( 5165 PWs) bands (ev): -3.9889 -3.9889 -1.5449 -1.5449 2.5834 2.5834 2.5947 2.5947 2.6028 2.6028 2.9018 2.9018 3.2004 3.2004 3.7160 3.7160 3.8399 3.8399 3.8525 3.8525 4.3656 4.3656 4.4140 4.4140 k = 0.0661 0.1037-0.0000 ( 5173 PWs) bands (ev): -3.9720 -3.9720 -1.5384 -1.5384 2.5287 2.5287 2.5374 2.5374 2.5493 2.5493 2.8055 2.8055 3.2121 3.2121 3.7448 3.7448 3.9233 3.9233 3.9356 3.9356 4.3511 4.3511 4.4053 4.4053 k = 0.0755 0.1185-0.0000 ( 5173 PWs) bands (ev): -3.9527 -3.9527 -1.5316 -1.5316 2.4720 2.4720 2.4797 2.4797 2.4920 2.4920 2.7053 2.7053 3.2255 3.2255 3.7718 3.7718 4.0105 4.0105 4.0226 4.0226 4.3294 4.3294 4.3883 4.3883 k = 0.0849 0.1333-0.0000 ( 5173 PWs) bands (ev): -3.9310 -3.9310 -1.5246 -1.5246 2.4144 2.4144 2.4224 2.4224 2.4318 2.4318 2.6024 2.6024 3.2408 3.2408 3.7976 3.7976 4.0995 4.0995 4.1116 4.1116 4.2989 4.2989 4.3607 4.3607 k = 0.0944 0.1481-0.0000 ( 5173 PWs) bands (ev): -3.9070 -3.9070 -1.5177 -1.5177 2.3553 2.3553 2.3660 2.3660 2.3712 2.3712 2.4979 2.4979 3.2578 3.2578 3.8223 3.8223 4.1836 4.1836 4.1996 4.1996 4.2716 4.2716 4.3433 4.3433 k = 0.1038 0.1629-0.0000 ( 5189 PWs) bands (ev): -3.8808 -3.8808 -1.5112 -1.5112 2.2932 2.2932 2.3107 2.3107 2.3134 2.3134 2.3926 2.3926 3.2765 3.2765 3.8462 3.8462 4.2106 4.2106 4.2751 4.2751 4.2959 4.2959 4.3390 4.3390 k = 0.1132 0.1777-0.0000 ( 5189 PWs) bands (ev): -3.8526 -3.8526 -1.5056 -1.5056 2.2290 2.2290 2.2558 2.2558 2.2591 2.2591 2.2885 2.2885 3.2969 3.2969 3.8697 3.8697 4.1889 4.1889 4.3041 4.3041 4.3089 4.3089 4.4067 4.4067 k = 0.1227 0.1926-0.0000 ( 5189 PWs) bands (ev): -3.8224 -3.8224 -1.5011 -1.5011 2.1652 2.1652 2.1789 2.1789 2.2073 2.2073 2.2091 2.2091 3.3189 3.3189 3.8930 3.8930 4.1656 4.1656 4.2922 4.2922 4.3096 4.3096 4.5018 4.5018 k = 0.1321 0.2074-0.0000 ( 5189 PWs) bands (ev): -3.7903 -3.7903 -1.4982 -1.4982 2.0772 2.0772 2.1036 2.1036 2.1578 2.1578 2.1578 2.1578 3.3426 3.3426 3.9161 3.9161 4.1452 4.1452 4.2790 4.2790 4.3016 4.3016 4.6004 4.6004 k = 0.1415 0.2222-0.0000 ( 5201 PWs) bands (ev): -3.7566 -3.7566 -1.4973 -1.4973 1.9761 1.9761 2.0454 2.0454 2.1098 2.1098 2.1105 2.1105 3.3679 3.3679 3.9392 3.9392 4.1279 4.1279 4.2657 4.2657 4.2911 4.2911 4.7001 4.7001 k = 0.1510 0.2370-0.0000 ( 5201 PWs) bands (ev): -3.7213 -3.7213 -1.4987 -1.4987 1.8776 1.8776 1.9919 1.9919 2.0642 2.0642 2.0654 2.0654 3.3947 3.3947 3.9623 3.9623 4.1136 4.1136 4.2527 4.2527 4.2799 4.2799 4.7998 4.7998 k = 0.1604 0.2518-0.0000 ( 5193 PWs) bands (ev): -3.6847 -3.6847 -1.5028 -1.5028 1.7820 1.7820 1.9440 1.9440 2.0208 2.0208 2.0224 2.0224 3.4230 3.4230 3.9855 3.9855 4.1017 4.1017 4.2402 4.2402 4.2687 4.2687 4.8987 4.8987 k = 0.1698 0.2666-0.0000 ( 5201 PWs) bands (ev): -3.6469 -3.6469 -1.5101 -1.5101 1.6901 1.6901 1.9026 1.9026 1.9796 1.9796 1.9817 1.9817 3.4528 3.4528 4.0088 4.0088 4.0921 4.0921 4.2282 4.2282 4.2580 4.2580 4.9961 4.9961 k = 0.1793 0.2814-0.0000 ( 5201 PWs) bands (ev): -3.6081 -3.6081 -1.5208 -1.5208 1.6022 1.6022 1.8685 1.8685 1.9407 1.9407 1.9433 1.9433 3.4840 3.4840 4.0321 4.0321 4.0844 4.0844 4.2169 4.2169 4.2478 4.2478 5.0910 5.0910 k = 0.1887 0.2962-0.0000 ( 5193 PWs) bands (ev): -3.5685 -3.5685 -1.5350 -1.5350 1.5189 1.5189 1.8420 1.8420 1.9041 1.9041 1.9071 1.9071 3.5166 3.5166 4.0554 4.0554 4.0783 4.0783 4.2063 4.2063 4.2386 4.2386 5.1823 5.1823 k = 0.1982 0.3110-0.0000 ( 5185 PWs) bands (ev): -3.5284 -3.5284 -1.5531 -1.5531 1.4405 1.4405 1.8237 1.8237 1.8697 1.8697 1.8734 1.8734 3.5505 3.5505 4.0735 4.0735 4.0785 4.0785 4.1966 4.1966 4.2307 4.2307 5.2686 5.2687 k = 0.2076 0.3259-0.0000 ( 5181 PWs) bands (ev): -3.4881 -3.4881 -1.5751 -1.5751 1.3674 1.3674 1.8134 1.8134 1.8376 1.8376 1.8422 1.8422 3.5857 3.5857 4.0699 4.0699 4.1010 4.1010 4.1878 4.1878 4.2243 4.2243 5.3484 5.3484 k = 0.2170 0.3407-0.0000 ( 5181 PWs) bands (ev): -3.4476 -3.4476 -1.6008 -1.6008 1.3001 1.3001 1.8062 1.8062 1.8078 1.8078 1.8189 1.8189 3.6221 3.6221 4.0672 4.0672 4.1224 4.1224 4.1800 4.1800 4.2202 4.2202 5.4196 5.4196 k = 0.2265 0.3555-0.0000 ( 5185 PWs) bands (ev): -3.4074 -3.4074 -1.6303 -1.6303 1.2388 1.2388 1.7802 1.7802 1.7830 1.7830 1.8222 1.8222 3.6597 3.6597 4.0654 4.0654 4.1415 4.1415 4.1732 4.1732 4.2196 4.2196 5.4799 5.4800 k = 0.2359 0.3703-0.0000 ( 5185 PWs) bands (ev): -3.3676 -3.3676 -1.6634 -1.6634 1.1839 1.1839 1.7548 1.7548 1.7583 1.7583 1.8374 1.8374 3.6984 3.6984 4.0643 4.0643 4.1561 4.1561 4.1674 4.1674 4.2246 4.2246 5.5272 5.5275 k = 0.2453 0.3851-0.0000 ( 5185 PWs) bands (ev): -3.3285 -3.3285 -1.6996 -1.6996 1.1358 1.1358 1.7315 1.7315 1.7355 1.7355 1.8610 1.8610 3.7381 3.7381 4.0639 4.0639 4.1627 4.1627 4.1650 4.1650 4.2365 4.2365 5.5593 5.5593 k = 0.2548 0.3999-0.0000 ( 5189 PWs) bands (ev): -3.2904 -3.2904 -1.7389 -1.7389 1.0947 1.0947 1.7104 1.7104 1.7147 1.7147 1.8923 1.8923 3.7787 3.7787 4.0642 4.0642 4.1591 4.1591 4.1693 4.1693 4.2542 4.2542 5.5748 5.5750 k = 0.2642 0.4147-0.0000 ( 5181 PWs) bands (ev): -3.2535 -3.2535 -1.7806 -1.7806 1.0609 1.0609 1.6913 1.6913 1.6959 1.6959 1.9307 1.9307 3.8203 3.8203 4.0651 4.0651 4.1566 4.1566 4.1715 4.1715 4.2752 4.2752 5.5730 5.5745 k = 0.2736 0.4295-0.0000 ( 5205 PWs) bands (ev): -3.2180 -3.2180 -1.8246 -1.8246 1.0347 1.0347 1.6742 1.6742 1.6790 1.6790 1.9755 1.9755 3.8626 3.8626 4.0667 4.0667 4.1551 4.1551 4.1731 4.1731 4.2979 4.2979 5.5516 5.5561 k = 0.2831 0.4443-0.0000 ( 5213 PWs) bands (ev): -3.1841 -3.1841 -1.8703 -1.8703 1.0161 1.0161 1.6592 1.6592 1.6641 1.6641 2.0260 2.0260 3.9057 3.9057 4.0691 4.0691 4.1548 4.1548 4.1750 4.1750 4.3215 4.3215 5.5215 5.5311 k = 0.2925 0.4592-0.0000 ( 5213 PWs) bands (ev): -3.1520 -3.1520 -1.9173 -1.9173 1.0054 1.0054 1.6459 1.6459 1.6510 1.6510 2.0813 2.0813 3.9493 3.9493 4.0725 4.0725 4.1555 4.1555 4.1775 4.1775 4.3456 4.3456 5.4801 5.4802 k = 0.3020 0.4740-0.0000 ( 5213 PWs) bands (ev): -3.1218 -3.1218 -1.9653 -1.9653 1.0026 1.0026 1.6345 1.6345 1.6397 1.6397 2.1406 2.1406 3.9934 3.9934 4.0772 4.0772 4.1573 4.1573 4.1810 4.1810 4.3700 4.3700 5.4319 5.4323 k = 0.3114 0.4888-0.0000 ( 5205 PWs) bands (ev): -3.0936 -3.0936 -2.0139 -2.0139 1.0078 1.0078 1.6249 1.6249 1.6301 1.6301 2.2029 2.2029 4.0378 4.0378 4.0833 4.0833 4.1601 4.1601 4.1857 4.1857 4.3946 4.3946 5.3779 5.3810 k = 0.3208 0.5036-0.0000 ( 5196 PWs) bands (ev): -3.0674 -3.0674 -2.0627 -2.0627 1.0210 1.0210 1.6168 1.6168 1.6221 1.6221 2.2670 2.2670 4.0820 4.0820 4.0914 4.0914 4.1640 4.1641 4.1918 4.1918 4.4194 4.4194 5.3201 5.3203 k = 0.3303 0.5184-0.0000 ( 5200 PWs) bands (ev): -3.0432 -3.0432 -2.1114 -2.1114 1.0419 1.0419 1.6103 1.6103 1.6155 1.6155 2.3316 2.3316 4.1018 4.1018 4.1252 4.1252 4.1691 4.1691 4.2003 4.2003 4.4442 4.4442 5.2599 5.2599 k = 0.3397 0.5332-0.0000 ( 5192 PWs) bands (ev): -3.0210 -3.0210 -2.1597 -2.1597 1.0705 1.0705 1.6053 1.6053 1.6104 1.6104 2.3954 2.3954 4.1151 4.1151 4.1640 4.1640 4.1753 4.1753 4.2143 4.2143 4.4692 4.4692 5.1984 5.1984 k = 0.3491 0.5480-0.0000 ( 5192 PWs) bands (ev): -3.0007 -3.0007 -2.2074 -2.2074 1.1066 1.1066 1.6016 1.6016 1.6066 1.6066 2.4569 2.4569 4.1317 4.1317 4.1830 4.1830 4.1907 4.1907 4.2415 4.2415 4.4944 4.4944 5.1367 5.1367 k = 0.3586 0.5628-0.0000 ( 5188 PWs) bands (ev): -2.9821 -2.9821 -2.2541 -2.2541 1.1497 1.1497 1.5991 1.5991 1.6040 1.6040 2.5144 2.5144 4.1516 4.1516 4.1931 4.1931 4.2060 4.2060 4.2811 4.2811 4.5197 4.5197 5.0753 5.0753 k = 0.3680 0.5777-0.0000 ( 5196 PWs) bands (ev): -2.9650 -2.9650 -2.2997 -2.2997 1.1996 1.1996 1.5977 1.5977 1.6024 1.6024 2.5663 2.5663 4.1726 4.1726 4.2083 4.2083 4.2177 4.2177 4.3251 4.3251 4.5452 4.5452 5.0150 5.0150 k = 0.3774 0.5925-0.0000 ( 5196 PWs) bands (ev): -2.9493 -2.9493 -2.3440 -2.3440 1.2558 1.2558 1.5973 1.5973 1.6017 1.6017 2.6109 2.6109 4.1902 4.1902 4.2287 4.2287 4.2339 4.2339 4.3705 4.3705 4.5709 4.5709 4.9564 4.9564 k = 0.3869 0.6073-0.0000 ( 5204 PWs) bands (ev): -2.9348 -2.9348 -2.3868 -2.3868 1.3178 1.3178 1.5978 1.5978 1.6018 1.6018 2.6468 2.6468 4.2037 4.2037 4.2398 4.2398 4.2711 4.2711 4.4163 4.4163 4.5967 4.5967 4.9001 4.9001 k = 0.3963 0.6221-0.0000 ( 5220 PWs) bands (ev): -2.9211 -2.9211 -2.4281 -2.4281 1.3850 1.3850 1.5990 1.5990 1.6026 1.6026 2.6727 2.6727 4.2156 4.2156 4.2514 4.2514 4.3176 4.3176 4.4622 4.4622 4.6223 4.6223 4.8467 4.8468 k = 0.4057 0.6369-0.0000 ( 5208 PWs) bands (ev): -2.9080 -2.9080 -2.4676 -2.4676 1.4568 1.4568 1.6011 1.6011 1.6038 1.6038 2.6878 2.6878 4.2273 4.2273 4.2634 4.2634 4.3716 4.3716 4.5079 4.5079 4.6465 4.6465 4.7979 4.7979 k = 0.4152 0.6517-0.0000 ( 5208 PWs) bands (ev): -2.8953 -2.8953 -2.5054 -2.5054 1.5315 1.5315 1.6047 1.6047 1.6055 1.6055 2.6915 2.6915 4.2392 4.2392 4.2759 4.2759 4.4315 4.4315 4.5532 4.5532 4.6648 4.6648 4.7582 4.7584 k = 0.4246 0.6665-0.0000 ( 5196 PWs) bands (ev): -2.8828 -2.8828 -2.5413 -2.5413 1.5931 1.5931 1.6074 1.6074 1.6252 1.6252 2.6840 2.6840 4.2516 4.2516 4.2889 4.2889 4.4956 4.4956 4.5980 4.5980 4.6614 4.6614 4.7270 4.7271 k = 0.4341 0.6813-0.0000 ( 5192 PWs) bands (ev): -2.8701 -2.8701 -2.5753 -2.5753 1.6037 1.6037 1.6093 1.6093 1.6997 1.6997 2.6653 2.6653 4.2645 4.2645 4.3025 4.3025 4.5604 4.5604 4.6321 4.6321 4.6421 4.6421 4.6866 4.6866 k = 0.4435 0.6961-0.0000 ( 5192 PWs) bands (ev): -2.8570 -2.8570 -2.6073 -2.6073 1.6072 1.6072 1.6113 1.6113 1.7833 1.7833 2.6360 2.6360 4.2781 4.2781 4.3164 4.3164 4.5965 4.5965 4.6107 4.6107 4.6635 4.6635 4.6851 4.6851 k = 0.4529 0.7110-0.0000 ( 5192 PWs) bands (ev): -2.8434 -2.8434 -2.6374 -2.6374 1.6099 1.6099 1.6131 1.6131 1.8688 1.8688 2.5969 2.5969 4.2925 4.2925 4.3307 4.3307 4.5618 4.5618 4.5972 4.5972 4.7041 4.7041 4.7267 4.7267 k = 0.4529 0.7110-0.0000 ( 5192 PWs) bands (ev): -2.8434 -2.8434 -2.6374 -2.6374 1.6099 1.6099 1.6131 1.6131 1.8688 1.8688 2.5969 2.5969 4.2925 4.2925 4.3307 4.3307 4.5618 4.5618 4.5972 4.5972 4.7041 4.7041 4.7267 4.7267 k = 0.4479 0.7030 0.0148 ( 5192 PWs) bands (ev): -2.8509 -2.8509 -2.6219 -2.6219 1.6028 1.6028 1.6122 1.6122 1.8311 1.8311 2.6203 2.6203 4.2820 4.2820 4.3204 4.3204 4.5647 4.5647 4.5981 4.5981 4.6961 4.6961 4.7090 4.7090 k = 0.4428 0.6950 0.0296 ( 5200 PWs) bands (ev): -2.8585 -2.8585 -2.6065 -2.6065 1.5789 1.5789 1.6127 1.6127 1.8142 1.8142 2.6429 2.6429 4.2656 4.2656 4.3044 4.3044 4.5323 4.5323 4.5869 4.5869 4.6886 4.6886 4.7299 4.7299 k = 0.4377 0.6871 0.0445 ( 5202 PWs) bands (ev): -2.8659 -2.8659 -2.5915 -2.5915 1.5391 1.5391 1.6149 1.6149 1.8176 1.8176 2.6644 2.6644 4.2416 4.2416 4.2823 4.2823 4.4886 4.4886 4.5708 4.5708 4.6738 4.6738 4.7708 4.7708 k = 0.4326 0.6791 0.0593 ( 5198 PWs) bands (ev): -2.8733 -2.8733 -2.5768 -2.5768 1.4895 1.4895 1.6188 1.6188 1.8353 1.8353 2.6843 2.6843 4.2073 4.2073 4.2552 4.2552 4.4474 4.4474 4.5512 4.5512 4.6596 4.6596 4.8154 4.8154 k = 0.4276 0.6711 0.0741 ( 5197 PWs) bands (ev): -2.8804 -2.8804 -2.5625 -2.5625 1.4354 1.4354 1.6245 1.6245 1.8619 1.8619 2.7022 2.7022 4.1608 4.1608 4.2254 4.2254 4.4118 4.4118 4.5305 4.5305 4.6470 4.6470 4.8593 4.8593 k = 0.4225 0.6632 0.0889 ( 5205 PWs) bands (ev): -2.8873 -2.8873 -2.5487 -2.5487 1.3800 1.3800 1.6321 1.6321 1.8945 1.8945 2.7179 2.7179 4.1034 4.1034 4.1939 4.1939 4.3813 4.3813 4.5100 4.5100 4.6367 4.6367 4.8968 4.8968 k = 0.4174 0.6552 0.1037 ( 5214 PWs) bands (ev): -2.8938 -2.8938 -2.5353 -2.5353 1.3247 1.3247 1.6417 1.6417 1.9314 1.9314 2.7311 2.7311 4.0378 4.0378 4.1607 4.1607 4.3542 4.3542 4.4903 4.4903 4.6291 4.6291 4.9271 4.9271 k = 0.4123 0.6472 0.1186 ( 5202 PWs) bands (ev): -2.9000 -2.9000 -2.5225 -2.5225 1.2704 1.2704 1.6533 1.6533 1.9716 1.9716 2.7416 2.7416 3.9666 3.9666 4.1260 4.1260 4.3294 4.3294 4.4714 4.4714 4.6242 4.6242 4.9535 4.9536 k = 0.4073 0.6393 0.1334 ( 5195 PWs) bands (ev): -2.9057 -2.9057 -2.5102 -2.5102 1.2178 1.2178 1.6668 1.6668 2.0145 2.0145 2.7492 2.7492 3.8914 3.8914 4.0903 4.0903 4.3061 4.3061 4.4534 4.4534 4.6220 4.6220 4.9775 4.9775 k = 0.4022 0.6313 0.1482 ( 5201 PWs) bands (ev): -2.9109 -2.9109 -2.4985 -2.4985 1.1670 1.1670 1.6820 1.6820 2.0595 2.0595 2.7537 2.7537 3.8134 3.8134 4.0537 4.0537 4.2841 4.2841 4.4361 4.4361 4.6226 4.6226 4.9992 4.9992 k = 0.3971 0.6234 0.1630 ( 5200 PWs) bands (ev): -2.9154 -2.9154 -2.4874 -2.4874 1.1184 1.1184 1.6990 1.6990 2.1063 2.1063 2.7550 2.7550 3.7336 3.7336 4.0168 4.0168 4.2633 4.2633 4.4197 4.4197 4.6258 4.6258 5.0191 5.0191 k = 0.3921 0.6154 0.1779 ( 5201 PWs) bands (ev): -2.9194 -2.9194 -2.4770 -2.4770 1.0722 1.0722 1.7174 1.7174 2.1543 2.1543 2.7528 2.7528 3.6529 3.6529 3.9796 3.9796 4.2438 4.2438 4.4043 4.4043 4.6318 4.6318 5.0373 5.0373 k = 0.3870 0.6074 0.1927 ( 5195 PWs) bands (ev): -2.9226 -2.9226 -2.4672 -2.4672 1.0285 1.0285 1.7371 1.7371 2.2032 2.2032 2.7468 2.7468 3.5722 3.5722 3.9426 3.9426 4.2259 4.2259 4.3901 4.3901 4.6404 4.6404 5.0538 5.0538 k = 0.3819 0.5995 0.2075 ( 5201 PWs) bands (ev): -2.9250 -2.9250 -2.4580 -2.4580 0.9875 0.9875 1.7579 1.7579 2.2524 2.2524 2.7367 2.7367 3.4925 3.4925 3.9059 3.9059 4.2096 4.2096 4.3772 4.3772 4.6517 4.6517 5.0688 5.0688 k = 0.3768 0.5915 0.2223 ( 5200 PWs) bands (ev): -2.9266 -2.9266 -2.4496 -2.4496 0.9491 0.9491 1.7792 1.7792 2.3017 2.3017 2.7222 2.7222 3.4148 3.4148 3.8695 3.8695 4.1953 4.1953 4.3660 4.3660 4.6658 4.6658 5.0825 5.0825 k = 0.3718 0.5835 0.2371 ( 5202 PWs) bands (ev): -2.9273 -2.9273 -2.4418 -2.4418 0.9135 0.9135 1.8007 1.8007 2.3503 2.3503 2.7026 2.7026 3.3406 3.3406 3.8336 3.8336 4.1829 4.1829 4.3567 4.3567 4.6826 4.6826 5.0948 5.0948 k = 0.3667 0.5756 0.2520 ( 5196 PWs) bands (ev): -2.9271 -2.9271 -2.4348 -2.4348 0.8808 0.8808 1.8217 1.8217 2.3979 2.3979 2.6778 2.6778 3.2710 3.2710 3.7982 3.7982 4.1727 4.1727 4.3499 4.3499 4.7022 4.7022 5.1058 5.1058 k = 0.3616 0.5676 0.2668 ( 5198 PWs) bands (ev): -2.9260 -2.9260 -2.4286 -2.4286 0.8510 0.8510 1.8415 1.8415 2.4439 2.4439 2.6477 2.6477 3.2073 3.2073 3.7632 3.7632 4.1648 4.1648 4.3459 4.3459 4.7247 4.7247 5.1155 5.1155 k = 0.3565 0.5597 0.2816 ( 5200 PWs) bands (ev): -2.9238 -2.9238 -2.4231 -2.4231 0.8242 0.8242 1.8588 1.8588 2.4877 2.4877 2.6128 2.6128 3.1505 3.1505 3.7285 3.7285 4.1591 4.1591 4.3451 4.3451 4.7501 4.7501 5.1239 5.1239 k = 0.3515 0.5517 0.2964 ( 5196 PWs) bands (ev): -2.9205 -2.9205 -2.4185 -2.4185 0.8003 0.8003 1.8723 1.8723 2.5285 2.5285 2.5752 2.5752 3.1009 3.1009 3.6941 3.6941 4.1557 4.1557 4.3480 4.3480 4.7784 4.7784 5.1312 5.1312 k = 0.3464 0.5437 0.3112 ( 5192 PWs) bands (ev): -2.9161 -2.9161 -2.4147 -2.4147 0.7795 0.7795 1.8799 1.8799 2.5335 2.5335 2.5695 2.5695 3.0583 3.0583 3.6598 3.6598 4.1546 4.1546 4.3547 4.3547 4.8097 4.8097 5.1374 5.1374 k = 0.3413 0.5358 0.3261 ( 5192 PWs) bands (ev): -2.9106 -2.9106 -2.4118 -2.4118 0.7617 0.7617 1.8792 1.8792 2.4982 2.4982 2.6036 2.6036 3.0221 3.0221 3.6254 3.6254 4.1557 4.1557 4.3655 4.3655 4.8439 4.8439 5.1426 5.1426 k = 0.3362 0.5278 0.3409 ( 5196 PWs) bands (ev): -2.9040 -2.9040 -2.4098 -2.4098 0.7469 0.7469 1.8677 1.8677 2.4686 2.4686 2.6348 2.6348 2.9912 2.9912 3.5907 3.5907 4.1590 4.1590 4.3803 4.3803 4.8812 4.8812 5.1473 5.1473 k = 0.3312 0.5198 0.3557 ( 5204 PWs) bands (ev): -2.8961 -2.8961 -2.4088 -2.4088 0.7352 0.7352 1.8438 1.8438 2.4486 2.4486 2.6624 2.6624 2.9646 2.9646 3.5556 3.5556 4.1645 4.1645 4.3990 4.3990 4.9215 4.9215 5.1517 5.1517 k = 0.3261 0.5119 0.3705 ( 5203 PWs) bands (ev): -2.8870 -2.8870 -2.4089 -2.4089 0.7266 0.7266 1.8071 1.8071 2.4398 2.4398 2.6862 2.6862 2.9416 2.9416 3.5199 3.5199 4.1719 4.1719 4.4210 4.4210 4.9647 4.9647 5.1565 5.1565 k = 0.3210 0.5039 0.3853 ( 5199 PWs) bands (ev): -2.8767 -2.8767 -2.4102 -2.4102 0.7211 0.7211 1.7591 1.7591 2.4417 2.4417 2.7063 2.7063 2.9213 2.9213 3.4834 3.4834 4.1812 4.1812 4.4454 4.4454 5.0108 5.0108 5.1626 5.1626 k = 0.3160 0.4959 0.4002 ( 5194 PWs) bands (ev): -2.8652 -2.8652 -2.4127 -2.4127 0.7186 0.7186 1.7024 1.7024 2.4528 2.4528 2.7229 2.7229 2.9034 2.9034 3.4461 3.4461 4.1923 4.1923 4.4712 4.4712 5.0594 5.0594 5.1710 5.1710 k = 0.3109 0.4880 0.4150 ( 5201 PWs) bands (ev): -2.8524 -2.8524 -2.4164 -2.4164 0.7191 0.7191 1.6396 1.6396 2.4711 2.4711 2.7363 2.7363 2.8873 2.8873 3.4079 3.4079 4.2051 4.2051 4.4967 4.4967 5.1103 5.1103 5.1831 5.1831 k = 0.3058 0.4800 0.4298 ( 5199 PWs) bands (ev): -2.8383 -2.8383 -2.4216 -2.4216 0.7226 0.7226 1.5733 1.5733 2.4947 2.4947 2.7468 2.7468 2.8729 2.8729 3.3687 3.3687 4.2194 4.2194 4.5205 4.5205 5.1619 5.1619 5.2012 5.2012 k = 0.3007 0.4721 0.4446 ( 5200 PWs) bands (ev): -2.8229 -2.8229 -2.4283 -2.4283 0.7291 0.7291 1.5052 1.5052 2.5224 2.5224 2.7549 2.7549 2.8600 2.8600 3.3286 3.3286 4.2352 4.2352 4.5409 4.5409 5.2071 5.2071 5.2333 5.2333 k = 0.2957 0.4641 0.4595 ( 5205 PWs) bands (ev): -2.8063 -2.8063 -2.4367 -2.4367 0.7386 0.7386 1.4369 1.4369 2.5531 2.5531 2.7610 2.7610 2.8483 2.8483 3.2877 3.2877 4.2524 4.2524 4.5564 4.5564 5.2412 5.2412 5.2844 5.2844 k = 0.2906 0.4561 0.4743 ( 5203 PWs) bands (ev): -2.7883 -2.7883 -2.4467 -2.4467 0.7510 0.7510 1.3696 1.3696 2.5861 2.5861 2.7655 2.7655 2.8380 2.8380 3.2458 3.2458 4.2709 4.2709 4.5662 4.5662 5.2768 5.2768 5.3412 5.3412 k = 0.2855 0.4482 0.4891 ( 5201 PWs) bands (ev): -2.7691 -2.7691 -2.4586 -2.4586 0.7663 0.7663 1.3043 1.3043 2.6207 2.6207 2.7689 2.7689 2.8288 2.8288 3.2033 3.2033 4.2905 4.2905 4.5700 4.5700 5.3173 5.3173 5.3988 5.3988 k = 0.2804 0.4402 0.5039 ( 5199 PWs) bands (ev): -2.7487 -2.7487 -2.4724 -2.4724 0.7844 0.7844 1.2416 1.2416 2.6566 2.6566 2.7714 2.7714 2.8209 2.8209 3.1601 3.1601 4.3113 4.3113 4.5679 4.5679 5.3621 5.3621 5.4553 5.4553 k = 0.2754 0.4322 0.5187 ( 5189 PWs) bands (ev): -2.7270 -2.7270 -2.4882 -2.4882 0.8052 0.8052 1.1821 1.1821 2.6933 2.6933 2.7734 2.7734 2.8144 2.8144 3.1165 3.1165 4.3329 4.3329 4.5606 4.5606 5.4097 5.4097 5.5087 5.5087 k = 0.2703 0.4243 0.5336 ( 5193 PWs) bands (ev): -2.7040 -2.7040 -2.5062 -2.5062 0.8287 0.8287 1.1264 1.1264 2.7298 2.7298 2.7753 2.7753 2.8098 2.8098 3.0726 3.0726 4.3554 4.3554 4.5487 4.5487 5.4578 5.4578 5.5563 5.5563 k = 0.2652 0.4163 0.5484 ( 5191 PWs) bands (ev): -2.6799 -2.6799 -2.5264 -2.5264 0.8549 0.8549 1.0749 1.0749 2.7628 2.7628 2.7779 2.7779 2.8100 2.8100 3.0286 3.0286 4.3782 4.3782 4.5334 4.5334 5.5043 5.5043 5.5947 5.5947 k = 0.2601 0.4083 0.5632 ( 5192 PWs) bands (ev): -2.6546 -2.6546 -2.5488 -2.5488 0.8836 0.8836 1.0279 1.0279 2.7764 2.7764 2.7853 2.7853 2.8265 2.8265 2.9848 2.9848 4.4008 4.4008 4.5157 4.5157 5.5468 5.5468 5.6195 5.6195 k = 0.2551 0.4004 0.5780 ( 5194 PWs) bands (ev): -2.6281 -2.6281 -2.5734 -2.5734 0.9146 0.9146 0.9858 0.9858 2.7785 2.7785 2.7882 2.7882 2.8606 2.8606 2.9417 2.9417 4.4210 4.4210 4.4983 4.4983 5.5833 5.5833 5.6264 5.6264 k = 0.2500 0.3924 0.5928 ( 5200 PWs) bands (ev): -2.6023 -2.6023 -2.5987 -2.5987 0.9446 0.9446 0.9521 0.9521 2.7792 2.7792 2.7886 2.7886 2.8968 2.8968 2.9031 2.9031 4.4309 4.4309 4.4892 4.4892 5.6096 5.6096 5.6150 5.6150 k = 0.2500 0.3924 0.5928 ( 5200 PWs) bands (ev): -2.6023 -2.6023 -2.5987 -2.5987 0.9446 0.9446 0.9521 0.9521 2.7792 2.7792 2.7886 2.7886 2.8968 2.8968 2.9031 2.9031 4.4309 4.4309 4.4892 4.4892 5.6096 5.6096 5.6150 5.6151 k = 0.2396 0.3991 0.5805 ( 5190 PWs) bands (ev): -2.6335 -2.6335 -2.5672 -2.5672 0.9085 0.9085 0.9904 0.9904 2.7790 2.7790 2.7888 2.7888 2.8528 2.8528 2.9477 2.9477 4.4176 4.4176 4.5021 4.5021 5.5759 5.5759 5.6338 5.6338 k = 0.2292 0.4057 0.5681 ( 5188 PWs) bands (ev): -2.6661 -2.6661 -2.5338 -2.5338 0.8714 0.8714 1.0338 1.0338 2.7769 2.7769 2.7887 2.7887 2.8086 2.8086 2.9955 2.9955 4.3915 4.3915 4.5271 4.5271 5.5258 5.5258 5.6409 5.6409 k = 0.2188 0.4123 0.5558 ( 5188 PWs) bands (ev): -2.6981 -2.6981 -2.5006 -2.5006 0.8372 0.8372 1.0786 1.0786 2.7511 2.7511 2.7824 2.7824 2.7948 2.7948 3.0436 3.0436 4.3624 4.3624 4.5547 4.5547 5.4647 5.4647 5.6358 5.6358 k = 0.2083 0.4190 0.5434 ( 5188 PWs) bands (ev): -2.7295 -2.7295 -2.4676 -2.4676 0.8064 0.8064 1.1240 1.1240 2.7050 2.7050 2.7795 2.7795 2.7984 2.7984 3.0918 3.0918 4.3323 4.3323 4.5829 4.5829 5.3964 5.3964 5.6208 5.6208 k = 0.1979 0.4256 0.5311 ( 5194 PWs) bands (ev): -2.7600 -2.7600 -2.4351 -2.4351 0.7793 0.7793 1.1697 1.1697 2.6566 2.6566 2.7764 2.7764 2.8047 2.8047 3.1402 3.1402 4.3023 4.3023 4.6111 4.6111 5.3247 5.3247 5.5983 5.5983 k = 0.1875 0.4322 0.5187 ( 5196 PWs) bands (ev): -2.7895 -2.7895 -2.4033 -2.4033 0.7561 0.7561 1.2151 1.2151 2.6070 2.6070 2.7718 2.7718 2.8135 2.8135 3.1886 3.1886 4.2730 4.2730 4.6393 4.6393 5.2527 5.2527 5.5707 5.5707 k = 0.1771 0.4389 0.5064 ( 5202 PWs) bands (ev): -2.8180 -2.8180 -2.3723 -2.3723 0.7372 0.7372 1.2597 1.2597 2.5561 2.5561 2.7656 2.7656 2.8248 2.8248 3.2370 3.2370 4.2449 4.2449 4.6672 4.6672 5.1824 5.1824 5.5399 5.5399 k = 0.1667 0.4455 0.4940 ( 5200 PWs) bands (ev): -2.8454 -2.8454 -2.3423 -2.3423 0.7228 0.7228 1.3029 1.3029 2.5039 2.5039 2.7577 2.7577 2.8388 2.8388 3.2852 3.2852 4.2187 4.2187 4.6949 4.6949 5.1154 5.1154 5.5075 5.5075 k = 0.1562 0.4521 0.4817 ( 5204 PWs) bands (ev): -2.8714 -2.8714 -2.3135 -2.3135 0.7130 0.7130 1.3445 1.3445 2.4499 2.4499 2.7479 2.7479 2.8554 2.8554 3.3330 3.3330 4.1950 4.1950 4.7222 4.7222 5.0524 5.0524 5.4747 5.4747 k = 0.1458 0.4588 0.4693 ( 5210 PWs) bands (ev): -2.8962 -2.8962 -2.2861 -2.2861 0.7080 0.7080 1.3838 1.3838 2.3940 2.3940 2.7366 2.7366 2.8747 2.8747 3.3802 3.3802 4.1741 4.1741 4.7491 4.7491 4.9938 4.9938 5.4423 5.4423 k = 0.1354 0.4654 0.4570 ( 5214 PWs) bands (ev): -2.9195 -2.9195 -2.2603 -2.2603 0.7079 0.7079 1.4207 1.4207 2.3361 2.3361 2.7239 2.7239 2.8965 2.8965 3.4267 3.4267 4.1566 4.1566 4.7752 4.7752 4.9399 4.9399 5.4112 5.4112 k = 0.1250 0.4721 0.4446 ( 5210 PWs) bands (ev): -2.9413 -2.9413 -2.2360 -2.2360 0.7126 0.7126 1.4548 1.4548 2.2762 2.2762 2.7102 2.7102 2.9204 2.9204 3.4721 3.4721 4.1426 4.1426 4.8002 4.8002 4.8906 4.8906 5.3819 5.3819 k = 0.1146 0.4787 0.4323 ( 5208 PWs) bands (ev): -2.9616 -2.9616 -2.2136 -2.2136 0.7220 0.7220 1.4859 1.4859 2.2145 2.2145 2.6959 2.6959 2.9462 2.9462 3.5161 3.5161 4.1322 4.1322 4.8216 4.8216 4.8478 4.8478 5.3549 5.3549 k = 0.1042 0.4853 0.4199 ( 5204 PWs) bands (ev): -2.9803 -2.9803 -2.1930 -2.1930 0.7360 0.7360 1.5140 1.5140 2.1512 2.1512 2.6814 2.6814 2.9732 2.9732 3.5585 3.5585 4.1254 4.1254 4.8011 4.8011 4.8491 4.8491 5.3306 5.3306 k = 0.0938 0.4920 0.4076 ( 5200 PWs) bands (ev): -2.9973 -2.9973 -2.1743 -2.1743 0.7543 0.7543 1.5390 1.5390 2.0870 2.0870 2.6672 2.6672 3.0010 3.0010 3.5989 3.5989 4.1218 4.1218 4.7645 4.7645 4.8682 4.8682 5.3090 5.3090 k = 0.0833 0.4986 0.3952 ( 5204 PWs) bands (ev): -3.0127 -3.0127 -2.1576 -2.1576 0.7764 0.7764 1.5609 1.5609 2.0226 2.0226 2.6537 2.6537 3.0286 3.0286 3.6368 3.6368 4.1210 4.1210 4.7309 4.7309 4.8852 4.8852 5.2904 5.2904 k = 0.0729 0.5052 0.3829 ( 5200 PWs) bands (ev): -3.0263 -3.0263 -2.1428 -2.1428 0.8018 0.8018 1.5798 1.5798 1.9589 1.9589 2.6411 2.6411 3.0555 3.0555 3.6718 3.6718 4.1225 4.1225 4.7006 4.7006 4.8993 4.8993 5.2746 5.2746 k = 0.0625 0.5119 0.3705 ( 5206 PWs) bands (ev): -3.0382 -3.0382 -2.1301 -2.1301 0.8294 0.8294 1.5959 1.5959 1.8972 1.8972 2.6297 2.6297 3.0808 3.0808 3.7035 3.7035 4.1258 4.1258 4.6739 4.6739 4.9103 4.9103 5.2613 5.2613 k = 0.0521 0.5185 0.3582 ( 5208 PWs) bands (ev): -3.0483 -3.0483 -2.1194 -2.1194 0.8582 0.8582 1.6091 1.6091 1.8389 1.8389 2.6198 2.6198 3.1038 3.1038 3.7315 3.7315 4.1302 4.1302 4.6506 4.6506 4.9184 4.9184 5.2503 5.2503 k = 0.0417 0.5251 0.3458 ( 5208 PWs) bands (ev): -3.0566 -3.0566 -2.1106 -2.1106 0.8867 0.8867 1.6197 1.6197 1.7858 1.7858 2.6115 2.6115 3.1236 3.1236 3.7551 3.7551 4.1350 4.1350 4.6311 4.6311 4.9239 4.9239 5.2413 5.2413 k = 0.0312 0.5318 0.3335 ( 5206 PWs) bands (ev): -3.0631 -3.0631 -2.1038 -2.1038 0.9128 0.9128 1.6278 1.6278 1.7403 1.7403 2.6049 2.6049 3.1398 3.1398 3.7741 3.7741 4.1397 4.1397 4.6155 4.6155 4.9274 4.9274 5.2342 5.2342 k = 0.0208 0.5384 0.3211 ( 5204 PWs) bands (ev): -3.0677 -3.0677 -2.0990 -2.0990 0.9343 0.9343 1.6335 1.6335 1.7049 1.7049 2.6002 2.6002 3.1518 3.1518 3.7880 3.7880 4.1435 4.1435 4.6041 4.6041 4.9295 4.9295 5.2290 5.2290 k = 0.0104 0.5451 0.3088 ( 5204 PWs) bands (ev): -3.0705 -3.0705 -2.0961 -2.0961 0.9485 0.9485 1.6368 1.6368 1.6824 1.6824 2.5973 2.5973 3.1591 3.1591 3.7964 3.7964 4.1460 4.1460 4.5971 4.5971 4.9305 4.9305 5.2258 5.2258 k = 0.0000 0.5517 0.2964 ( 5218 PWs) bands (ev): -3.0714 -3.0714 -2.0952 -2.0952 0.9535 0.9535 1.6378 1.6378 1.6746 1.6746 2.5964 2.5964 3.1616 3.1616 3.7993 3.7993 4.1469 4.1469 4.5948 4.5948 4.9308 4.9308 5.2247 5.2247 k = 0.0000 0.5517 0.2964 ( 5218 PWs) bands (ev): -3.0714 -3.0714 -2.0952 -2.0952 0.9535 0.9535 1.6378 1.6378 1.6746 1.6746 2.5964 2.5964 3.1616 3.1616 3.7993 3.7993 4.1469 4.1469 4.5948 4.5948 4.9308 4.9308 5.2247 5.2247 k =-0.0137 0.5469 0.3054 ( 5208 PWs) bands (ev): -3.0711 -3.0711 -2.0960 -2.0960 0.9508 0.9508 1.6437 1.6437 1.6745 1.6745 2.5956 2.5956 3.1627 3.1627 3.8000 3.8000 4.1474 4.1474 4.5943 4.5943 4.9310 4.9310 5.2138 5.2139 k =-0.0275 0.5420 0.3144 ( 5206 PWs) bands (ev): -3.0700 -3.0700 -2.0984 -2.0984 0.9432 0.9432 1.6605 1.6605 1.6747 1.6747 2.5932 2.5932 3.1661 3.1661 3.8022 3.8022 4.1492 4.1492 4.5927 4.5927 4.9315 4.9315 5.1829 5.1829 k =-0.0412 0.5372 0.3234 ( 5201 PWs) bands (ev): -3.0683 -3.0683 -2.1025 -2.1025 0.9316 0.9316 1.6719 1.6719 1.6902 1.6902 2.5893 2.5893 3.1717 3.1717 3.8058 3.8058 4.1520 4.1520 4.5902 4.5902 4.9321 4.9321 5.1358 5.1358 k =-0.0549 0.5324 0.3324 ( 5205 PWs) bands (ev): -3.0659 -3.0659 -2.1082 -2.1082 0.9175 0.9175 1.6713 1.6713 1.7262 1.7262 2.5837 2.5837 3.1795 3.1795 3.8109 3.8109 4.1560 4.1560 4.5869 4.5869 4.9328 4.9328 5.0773 5.0773 k =-0.0686 0.5276 0.3413 ( 5200 PWs) bands (ev): -3.0629 -3.0629 -2.1154 -2.1154 0.9024 0.9024 1.6700 1.6700 1.7697 1.7697 2.5765 2.5765 3.1896 3.1896 3.8174 3.8174 4.1610 4.1610 4.5829 4.5829 4.9331 4.9331 5.0119 5.0119 k =-0.0824 0.5227 0.3503 ( 5203 PWs) bands (ev): -3.0592 -3.0592 -2.1242 -2.1242 0.8876 0.8876 1.6683 1.6683 1.8187 1.8187 2.5677 2.5677 3.2019 3.2019 3.8253 3.8253 4.1671 4.1671 4.5783 4.5783 4.9282 4.9282 4.9480 4.9480 k =-0.0961 0.5179 0.3593 ( 5207 PWs) bands (ev): -3.0549 -3.0549 -2.1345 -2.1345 0.8741 0.8741 1.6663 1.6663 1.8716 1.8716 2.5573 2.5573 3.2165 3.2165 3.8346 3.8346 4.1742 4.1742 4.5733 4.5733 4.8698 4.8698 4.9364 4.9364 k =-0.1098 0.5131 0.3683 ( 5212 PWs) bands (ev): -3.0500 -3.0500 -2.1463 -2.1463 0.8628 0.8628 1.6641 1.6641 1.9268 1.9268 2.5455 2.5455 3.2334 3.2334 3.8453 3.8453 4.1821 4.1822 4.5681 4.5681 4.8018 4.8018 4.9353 4.9353 k =-0.1235 0.5083 0.3773 ( 5213 PWs) bands (ev): -3.0445 -3.0445 -2.1595 -2.1595 0.8544 0.8544 1.6616 1.6616 1.9828 1.9828 2.5326 2.5326 3.2526 3.2526 3.8574 3.8574 4.1909 4.1909 4.5628 4.5628 4.7364 4.7364 4.9340 4.9340 k =-0.1373 0.5034 0.3862 ( 5203 PWs) bands (ev): -3.0385 -3.0385 -2.1740 -2.1740 0.8495 0.8495 1.6589 1.6589 2.0380 2.0380 2.5193 2.5193 3.2743 3.2743 3.8708 3.8708 4.2004 4.2004 4.5575 4.5575 4.6757 4.6757 4.9318 4.9318 k =-0.1510 0.4986 0.3952 ( 5204 PWs) bands (ev): -3.0321 -3.0321 -2.1898 -2.1898 0.8483 0.8483 1.6560 1.6560 2.0902 2.0902 2.5067 2.5067 3.2985 3.2985 3.8855 3.8855 4.2103 4.2103 4.5519 4.5519 4.6210 4.6210 4.9287 4.9287 k =-0.1647 0.4938 0.4042 ( 5210 PWs) bands (ev): -3.0251 -3.0251 -2.2066 -2.2066 0.8512 0.8512 1.6530 1.6530 2.1364 2.1364 2.4967 2.4967 3.3254 3.3254 3.9014 3.9014 4.2204 4.2204 4.5443 4.5443 4.5753 4.5753 4.9245 4.9245 k =-0.1784 0.4889 0.4132 ( 5208 PWs) bands (ev): -3.0178 -3.0178 -2.2246 -2.2246 0.8583 0.8583 1.6498 1.6498 2.1728 2.1728 2.4925 2.4925 3.3552 3.3552 3.9186 3.9186 4.2304 4.2304 4.5226 4.5226 4.5517 4.5517 4.9191 4.9191 k =-0.1922 0.4841 0.4222 ( 5209 PWs) bands (ev): -3.0100 -3.0100 -2.2434 -2.2434 0.8697 0.8697 1.6466 1.6466 2.1952 2.1952 2.4974 2.4974 3.3882 3.3882 3.9368 3.9368 4.2400 4.2400 4.4923 4.4923 4.5453 4.5453 4.9124 4.9124 k =-0.2059 0.4793 0.4312 ( 5203 PWs) bands (ev): -3.0020 -3.0020 -2.2630 -2.2630 0.8855 0.8855 1.6433 1.6433 2.2013 2.2013 2.5133 2.5133 3.4246 3.4246 3.9562 3.9562 4.2486 4.2486 4.4682 4.4682 4.5420 4.5420 4.9046 4.9046 k =-0.2196 0.4745 0.4401 ( 5200 PWs) bands (ev): -2.9937 -2.9937 -2.2834 -2.2834 0.9057 0.9057 1.6399 1.6399 2.1923 2.1923 2.5382 2.5382 3.4646 3.4646 3.9766 3.9766 4.2559 4.2559 4.4525 4.4525 4.5400 4.5400 4.8955 4.8955 k =-0.2333 0.4696 0.4491 ( 5198 PWs) bands (ev): -2.9851 -2.9851 -2.3042 -2.3042 0.9302 0.9302 1.6366 1.6366 2.1721 2.1721 2.5682 2.5682 3.5084 3.5084 3.9979 3.9979 4.2621 4.2621 4.4450 4.4450 4.5391 4.5391 4.8852 4.8852 k =-0.2471 0.4648 0.4581 ( 5199 PWs) bands (ev): -2.9764 -2.9764 -2.3255 -2.3255 0.9590 0.9590 1.6334 1.6334 2.1443 2.1443 2.5994 2.5994 3.5561 3.5561 4.0200 4.0200 4.2675 4.2675 4.4450 4.4450 4.5394 4.5394 4.8737 4.8737 k =-0.2608 0.4600 0.4671 ( 5200 PWs) bands (ev): -2.9676 -2.9676 -2.3471 -2.3471 0.9919 0.9919 1.6302 1.6302 2.1117 2.1117 2.6290 2.6290 3.6077 3.6077 4.0427 4.0427 4.2731 4.2731 4.4511 4.4511 4.5409 4.5409 4.8611 4.8611 k =-0.2745 0.4552 0.4761 ( 5197 PWs) bands (ev): -2.9587 -2.9587 -2.3688 -2.3688 1.0288 1.0288 1.6271 1.6271 2.0760 2.0760 2.6556 2.6556 3.6630 3.6630 4.0660 4.0660 4.2796 4.2796 4.4617 4.4617 4.5438 4.5438 4.8475 4.8475 k =-0.2882 0.4503 0.4851 ( 5201 PWs) bands (ev): -2.9497 -2.9497 -2.3906 -2.3906 1.0696 1.0696 1.6242 1.6242 2.0388 2.0388 2.6780 2.6780 3.7217 3.7217 4.0896 4.0896 4.2878 4.2878 4.4756 4.4756 4.5484 4.5484 4.8330 4.8330 k =-0.3020 0.4455 0.4940 ( 5201 PWs) bands (ev): -2.9407 -2.9407 -2.4124 -2.4124 1.1140 1.1140 1.6215 1.6215 2.0009 2.0009 2.6959 2.6959 3.7832 3.7832 4.1134 4.1134 4.2980 4.2980 4.4914 4.4914 4.5549 4.5549 4.8176 4.8176 k =-0.3157 0.4407 0.5030 ( 5206 PWs) bands (ev): -2.9317 -2.9317 -2.4341 -2.4341 1.1618 1.1618 1.6191 1.6191 1.9634 1.9634 2.7089 2.7089 3.8470 3.8470 4.1371 4.1371 4.3103 4.3103 4.5082 4.5082 4.5637 4.5637 4.8014 4.8014 k =-0.3294 0.4359 0.5120 ( 5203 PWs) bands (ev): -2.9228 -2.9228 -2.4557 -2.4557 1.2127 1.2127 1.6169 1.6169 1.9268 1.9268 2.7172 2.7172 3.9123 3.9123 4.1605 4.1605 4.3248 4.3248 4.5250 4.5250 4.5753 4.5753 4.7846 4.7846 k =-0.3431 0.4310 0.5210 ( 5201 PWs) bands (ev): -2.9140 -2.9140 -2.4770 -2.4770 1.2663 1.2663 1.6149 1.6149 1.8920 1.8920 2.7206 2.7206 3.9779 3.9779 4.1834 4.1834 4.3417 4.3417 4.5416 4.5416 4.5896 4.5896 4.7673 4.7673 k =-0.3569 0.4262 0.5300 ( 5203 PWs) bands (ev): -2.9052 -2.9052 -2.4980 -2.4980 1.3221 1.3221 1.6133 1.6133 1.8596 1.8596 2.7193 2.7193 4.0424 4.0424 4.2054 4.2054 4.3613 4.3613 4.5579 4.5579 4.6062 4.6062 4.7498 4.7498 k =-0.3706 0.4214 0.5389 ( 5197 PWs) bands (ev): -2.8964 -2.8964 -2.5188 -2.5188 1.3796 1.3796 1.6120 1.6120 1.8305 1.8305 2.7135 2.7135 4.1039 4.1039 4.2266 4.2266 4.3847 4.3847 4.5742 4.5742 4.6239 4.6239 4.7326 4.7326 k =-0.3843 0.4166 0.5479 ( 5198 PWs) bands (ev): -2.8877 -2.8877 -2.5392 -2.5392 1.4374 1.4374 1.6111 1.6111 1.8058 1.8058 2.7033 2.7033 4.1596 4.1596 4.2469 4.2469 4.4130 4.4130 4.5908 4.5908 4.6410 4.6410 4.7169 4.7169 k =-0.3980 0.4117 0.5569 ( 5198 PWs) bands (ev): -2.8790 -2.8790 -2.5594 -2.5594 1.4937 1.4937 1.6106 1.6106 1.7877 1.7877 2.6890 2.6890 4.2061 4.2061 4.2667 4.2667 4.4481 4.4481 4.6065 4.6065 4.6548 4.6548 4.7056 4.7056 k =-0.4118 0.4069 0.5659 ( 5198 PWs) bands (ev): -2.8702 -2.8702 -2.5793 -2.5793 1.5444 1.5444 1.6105 1.6105 1.7799 1.7799 2.6708 2.6708 4.2409 4.2409 4.2862 4.2862 4.4903 4.4903 4.6164 4.6164 4.6638 4.6638 4.7023 4.7023 k =-0.4255 0.4021 0.5749 ( 5192 PWs) bands (ev): -2.8614 -2.8614 -2.5989 -2.5989 1.5830 1.5830 1.6108 1.6108 1.7887 1.7887 2.6491 2.6491 4.2647 4.2647 4.3044 4.3044 4.5363 4.5363 4.6135 4.6135 4.6765 4.6765 4.7003 4.7003 k =-0.4392 0.3972 0.5839 ( 5195 PWs) bands (ev): -2.8525 -2.8525 -2.6183 -2.6183 1.6039 1.6039 1.6117 1.6117 1.8194 1.8194 2.6243 2.6243 4.2810 4.2810 4.3195 4.3195 4.5698 4.5698 4.6052 4.6052 4.6863 4.6863 4.7032 4.7032 k =-0.4529 0.3924 0.5928 ( 5192 PWs) bands (ev): -2.8434 -2.8434 -2.6374 -2.6374 1.6099 1.6099 1.6131 1.6131 1.8688 1.8688 2.5969 2.5969 4.2925 4.2925 4.3307 4.3307 4.5618 4.5618 4.5972 4.5972 4.7041 4.7041 4.7267 4.7267 k =-0.4529 0.3924 0.5928 ( 5192 PWs) bands (ev): -2.8434 -2.8434 -2.6374 -2.6374 1.6099 1.6099 1.6131 1.6131 1.8688 1.8688 2.5969 2.5969 4.2925 4.2925 4.3307 4.3307 4.5618 4.5618 4.5972 4.5972 4.7041 4.7041 4.7267 4.7267 k =-0.4623 0.3776 0.5928 ( 5180 PWs) bands (ev): -2.8290 -2.8290 -2.6656 -2.6656 1.6122 1.6122 1.6147 1.6147 1.9548 1.9548 2.5489 2.5489 4.3075 4.3075 4.3448 4.3448 4.5302 4.5302 4.5669 4.5669 4.7582 4.7582 4.7660 4.7660 k =-0.4718 0.3629 0.5928 ( 5188 PWs) bands (ev): -2.8136 -2.8136 -2.6918 -2.6918 1.6141 1.6141 1.6160 1.6160 2.0404 2.0404 2.4928 2.4928 4.3232 4.3232 4.3580 4.3580 4.5031 4.5031 4.5378 4.5378 4.8018 4.8018 4.8043 4.8043 k =-0.4812 0.3481 0.5928 ( 5184 PWs) bands (ev): -2.7970 -2.7970 -2.7162 -2.7162 1.6156 1.6156 1.6168 1.6168 2.1246 2.1246 2.4295 2.4295 4.3391 4.3391 4.3684 4.3684 4.4827 4.4827 4.5119 4.5119 4.8318 4.8319 4.8382 4.8382 k =-0.4906 0.3333 0.5928 ( 5184 PWs) bands (ev): -2.7791 -2.7791 -2.7388 -2.7388 1.6166 1.6166 1.6172 1.6172 2.2067 2.2067 2.3601 2.3601 4.3544 4.3544 4.3722 4.3722 4.4728 4.4728 4.4906 4.4906 4.8530 4.8530 4.8576 4.8576 k =-0.5000 0.3185 0.5928 ( 5200 PWs) bands (ev): -2.7598 -2.7598 -2.7598 -2.7598 1.6172 1.6172 1.6172 1.6172 2.2855 2.2855 2.2855 2.2855 4.3667 4.3667 4.3667 4.3667 4.4763 4.4763 4.4763 4.4763 4.8622 4.8622 4.8622 4.8623 k = 0.0000 0.0000 0.5928 ( 5220 PWs) bands (ev): -2.9262 -2.9262 -2.9262 -2.9262 2.2698 2.2698 2.2698 2.2698 2.6658 2.6658 2.6658 2.6658 3.5276 3.5276 3.5276 3.5276 3.9876 3.9876 3.9876 3.9876 4.7755 4.7755 4.7755 4.7755 k = 0.0093 0.0145 0.5928 ( 5224 PWs) bands (ev): -2.9254 -2.9254 -2.9252 -2.9252 2.2618 2.2618 2.2623 2.2623 2.6676 2.6676 2.6683 2.6683 3.5257 3.5257 3.5262 3.5262 3.9896 3.9896 3.9923 3.9923 4.7738 4.7738 4.7751 4.7751 k = 0.0185 0.0291 0.5928 ( 5216 PWs) bands (ev): -2.9226 -2.9226 -2.9223 -2.9223 2.2391 2.2391 2.2402 2.2402 2.6729 2.6729 2.6744 2.6744 3.5203 3.5203 3.5214 3.5214 3.9981 3.9981 4.0034 4.0034 4.7704 4.7704 4.7730 4.7730 k = 0.0278 0.0436 0.5928 ( 5220 PWs) bands (ev): -2.9180 -2.9180 -2.9175 -2.9175 2.2038 2.2038 2.2053 2.2053 2.6805 2.6805 2.6826 2.6826 3.5114 3.5114 3.5132 3.5132 4.0125 4.0125 4.0204 4.0204 4.7661 4.7661 4.7703 4.7703 k = 0.0370 0.0581 0.5928 ( 5220 PWs) bands (ev): -2.9116 -2.9116 -2.9110 -2.9110 2.1581 2.1581 2.1601 2.1601 2.6887 2.6887 2.6914 2.6914 3.4991 3.4991 3.5015 3.5015 4.0320 4.0320 4.0426 4.0426 4.7626 4.7626 4.7684 4.7684 k = 0.0463 0.0727 0.5928 ( 5224 PWs) bands (ev): -2.9034 -2.9034 -2.9026 -2.9026 2.1042 2.1042 2.1065 2.1065 2.6966 2.6966 2.6997 2.6997 3.4832 3.4832 3.4863 3.4863 4.0556 4.0556 4.0687 4.0687 4.7613 4.7613 4.7692 4.7692 k = 0.0556 0.0872 0.5928 ( 5224 PWs) bands (ev): -2.8935 -2.8935 -2.8926 -2.8926 2.0439 2.0439 2.0466 2.0466 2.7034 2.7034 2.7069 2.7069 3.4638 3.4638 3.4677 3.4677 4.0821 4.0821 4.0977 4.0977 4.7640 4.7640 4.7740 4.7740 k = 0.0648 0.1017 0.5928 ( 5228 PWs) bands (ev): -2.8820 -2.8820 -2.8809 -2.8809 1.9788 1.9788 1.9818 1.9818 2.7088 2.7088 2.7127 2.7127 3.4411 3.4411 3.4457 3.4457 4.1103 4.1103 4.1285 4.1285 4.7720 4.7720 4.7843 4.7843 k = 0.0741 0.1163 0.5928 ( 5236 PWs) bands (ev): -2.8690 -2.8690 -2.8678 -2.8678 1.9100 1.9100 1.9134 1.9134 2.7129 2.7129 2.7171 2.7171 3.4153 3.4153 3.4206 3.4206 4.1391 4.1391 4.1598 4.1598 4.7864 4.7864 4.8011 4.8011 k = 0.0833 0.1308 0.5928 ( 5228 PWs) bands (ev): -2.8547 -2.8547 -2.8533 -2.8533 1.8387 1.8387 1.8424 1.8424 2.7158 2.7158 2.7204 2.7204 3.3868 3.3868 3.3927 3.3927 4.1675 4.1675 4.1909 4.1909 4.8077 4.8077 4.8247 4.8247 k = 0.0926 0.1453 0.5928 ( 5222 PWs) bands (ev): -2.8391 -2.8391 -2.8375 -2.8375 1.7658 1.7658 1.7699 1.7699 2.7178 2.7178 2.7226 2.7226 3.3559 3.3559 3.3625 3.3625 4.1950 4.1950 4.2210 4.2210 4.8360 4.8360 4.8553 4.8553 k = 0.1019 0.1599 0.5928 ( 5210 PWs) bands (ev): -2.8225 -2.8225 -2.8207 -2.8207 1.6922 1.6922 1.6966 1.6966 2.7190 2.7190 2.7241 2.7241 3.3232 3.3232 3.3303 3.3303 4.2211 4.2211 4.2498 4.2498 4.8712 4.8712 4.8924 4.8924 k = 0.1111 0.1744 0.5928 ( 5206 PWs) bands (ev): -2.8050 -2.8050 -2.8030 -2.8030 1.6187 1.6187 1.6235 1.6235 2.7199 2.7199 2.7252 2.7252 3.2893 3.2893 3.2968 3.2968 4.2457 4.2457 4.2771 4.2771 4.9124 4.9124 4.9355 4.9355 k = 0.1204 0.1889 0.5928 ( 5200 PWs) bands (ev): -2.7868 -2.7868 -2.7847 -2.7847 1.5461 1.5461 1.5511 1.5511 2.7206 2.7206 2.7262 2.7262 3.2545 3.2545 3.2624 3.2624 4.2686 4.2686 4.3028 4.3028 4.9589 4.9589 4.9837 4.9837 k = 0.1296 0.2035 0.5928 ( 5210 PWs) bands (ev): -2.7681 -2.7681 -2.7658 -2.7658 1.4749 1.4749 1.4803 1.4803 2.7214 2.7214 2.7272 2.7272 3.2194 3.2194 3.2275 3.2275 4.2900 4.2900 4.3269 4.3269 5.0097 5.0097 5.0359 5.0359 k = 0.1389 0.2180 0.5928 ( 5204 PWs) bands (ev): -2.7492 -2.7492 -2.7468 -2.7468 1.4060 1.4060 1.4116 1.4116 2.7225 2.7225 2.7285 2.7285 3.1843 3.1843 3.1926 3.1926 4.3099 4.3099 4.3494 4.3494 5.0640 5.0640 5.0912 5.0913 k = 0.1481 0.2325 0.5928 ( 5204 PWs) bands (ev): -2.7304 -2.7304 -2.7278 -2.7278 1.3398 1.3398 1.3457 1.3457 2.7241 2.7241 2.7304 2.7304 3.1497 3.1497 3.1582 3.1582 4.3283 4.3283 4.3705 4.3705 5.1207 5.1207 5.1487 5.1487 k = 0.1574 0.2471 0.5928 ( 5200 PWs) bands (ev): -2.7118 -2.7118 -2.7091 -2.7091 1.2771 1.2771 1.2833 1.2833 2.7263 2.7263 2.7329 2.7329 3.1160 3.1160 3.1244 3.1244 4.3454 4.3454 4.3900 4.3900 5.1789 5.1789 5.2072 5.2072 k = 0.1667 0.2616 0.5928 ( 5196 PWs) bands (ev): -2.6938 -2.6938 -2.6909 -2.6909 1.2183 1.2183 1.2247 1.2247 2.7294 2.7294 2.7361 2.7361 3.0834 3.0834 3.0918 3.0918 4.3610 4.3610 4.4080 4.4080 5.2378 5.2378 5.2660 5.2660 k = 0.1759 0.2761 0.5928 ( 5200 PWs) bands (ev): -2.6767 -2.6767 -2.6737 -2.6737 1.1641 1.1641 1.1707 1.1707 2.7333 2.7333 2.7403 2.7403 3.0521 3.0521 3.0604 3.0604 4.3752 4.3752 4.4244 4.4244 5.2965 5.2965 5.3240 5.3240 k = 0.1852 0.2907 0.5928 ( 5188 PWs) bands (ev): -2.6607 -2.6607 -2.6576 -2.6576 1.1149 1.1149 1.1217 1.1217 2.7382 2.7382 2.7455 2.7455 3.0225 3.0225 3.0307 3.0307 4.3879 4.3879 4.4391 4.4391 5.3541 5.3541 5.3802 5.3802 k = 0.1944 0.3052 0.5928 ( 5184 PWs) bands (ev): -2.6462 -2.6462 -2.6430 -2.6430 1.0711 1.0711 1.0781 1.0781 2.7440 2.7440 2.7515 2.7515 2.9948 2.9948 3.0028 3.0028 4.3991 4.3991 4.4521 4.4521 5.4096 5.4096 5.4336 5.4336 k = 0.2037 0.3197 0.5928 ( 5180 PWs) bands (ev): -2.6334 -2.6334 -2.6300 -2.6300 1.0334 1.0334 1.0405 1.0405 2.7506 2.7506 2.7585 2.7585 2.9693 2.9693 2.9770 2.9770 4.4087 4.4087 4.4632 4.4632 5.4618 5.4618 5.4829 5.4829 k = 0.2130 0.3343 0.5928 ( 5180 PWs) bands (ev): -2.6225 -2.6225 -2.6191 -2.6191 1.0019 1.0019 1.0091 1.0091 2.7579 2.7579 2.7661 2.7661 2.9464 2.9464 2.9538 2.9538 4.4166 4.4166 4.4725 4.4725 5.5091 5.5091 5.5267 5.5267 k = 0.2222 0.3488 0.5928 ( 5180 PWs) bands (ev): -2.6138 -2.6138 -2.6103 -2.6103 0.9770 0.9770 0.9844 0.9844 2.7653 2.7653 2.7739 2.7739 2.9266 2.9266 2.9337 2.9337 4.4229 4.4229 4.4797 4.4797 5.5499 5.5499 5.5634 5.5634 k = 0.2315 0.3634 0.5928 ( 5194 PWs) bands (ev): -2.6075 -2.6075 -2.6039 -2.6039 0.9591 0.9591 0.9665 0.9665 2.7722 2.7722 2.7811 2.7811 2.9109 2.9109 2.9177 2.9177 4.4273 4.4273 4.4850 4.4850 5.5818 5.5819 5.5914 5.5914 k = 0.2407 0.3779 0.5928 ( 5194 PWs) bands (ev): -2.6036 -2.6036 -2.6000 -2.6000 0.9482 0.9482 0.9557 0.9557 2.7773 2.7773 2.7865 2.7865 2.9005 2.9005 2.9070 2.9070 4.4300 4.4300 4.4881 4.4881 5.6024 5.6024 5.6090 5.6090 k = 0.2500 0.3924 0.5928 ( 5200 PWs) bands (ev): -2.6023 -2.6023 -2.5987 -2.5987 0.9446 0.9446 0.9521 0.9521 2.7792 2.7792 2.7886 2.7886 2.8968 2.8968 2.9031 2.9031 4.4309 4.4309 4.4892 4.4892 5.6096 5.6096 5.6150 5.6150 Writing output data file ZrSi.save init_run : 0.38s CPU 0.49s WALL ( 1 calls) electrons : 121.17s CPU 123.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 121.16s CPU 123.07s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 302 calls) cegterg : 110.74s CPU 112.26s WALL ( 725 calls) Called by sum_band: Called by *egterg: h_psi : 74.62s CPU 75.78s WALL ( 12617 calls) s_psi : 2.40s CPU 2.51s WALL ( 12617 calls) g_psi : 0.23s CPU 0.23s WALL ( 11590 calls) cdiaghg : 32.13s CPU 32.58s WALL ( 11892 calls) cegterg:over : 3.10s CPU 3.17s WALL ( 11590 calls) cegterg:upda : 2.98s CPU 3.07s WALL ( 11590 calls) cegterg:last : 1.67s CPU 1.68s WALL ( 2080 calls) cdiaghg:chol : 1.75s CPU 1.83s WALL ( 11892 calls) cdiaghg:inve : 0.48s CPU 0.50s WALL ( 11892 calls) cdiaghg:para : 2.29s CPU 2.17s WALL ( 23784 calls) Called by h_psi: h_psi:vloc : 68.00s CPU 69.07s WALL ( 12617 calls) h_psi:vnl : 6.52s CPU 6.57s WALL ( 12617 calls) add_vuspsi : 3.40s CPU 3.34s WALL ( 12617 calls) General routines calbec : 3.09s CPU 3.20s WALL ( 12617 calls) fft : 0.01s CPU 0.00s WALL ( 15 calls) fftw : 64.50s CPU 65.29s WALL ( 613360 calls) davcio : 0.14s CPU 0.13s WALL ( 604 calls) Parallel routines fft_scatter : 22.71s CPU 22.90s WALL ( 613375 calls) PWSCF : 2m10.14s CPU 2m29.64s WALL This run was terminated on: 21:18:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=