Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:45 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./HCN.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 36 20 6 872 355 61 Max 37 21 7 877 377 63 Sum 1325 739 223 31515 13129 2249 bravais-lattice index = 14 lattice parameter (alat) = 7.4224 a.u. unit-cell volume = 313.9194 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.422403 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.305231 celldm(5)= -0.305231 celldm(6)= -0.389539 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.389539 0.921010 0.000000 ) a(3) = ( -0.305231 -0.460505 0.833528 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.422947 0.599860 ) b(2) = ( 0.000000 1.085764 0.599860 ) b(3) = ( 0.000000 0.000000 1.199719 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 422 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 2) = ( 0.0000000 0.0000000 0.0124971), wk = 0.0023697 k( 3) = ( 0.0000000 0.0000000 0.0249941), wk = 0.0023697 k( 4) = ( 0.0000000 0.0000000 0.0374912), wk = 0.0023697 k( 5) = ( 0.0000000 0.0000000 0.0499883), wk = 0.0023697 k( 6) = ( 0.0000000 0.0000000 0.0624854), wk = 0.0023697 k( 7) = ( 0.0000000 0.0000000 0.0749825), wk = 0.0023697 k( 8) = ( 0.0000000 0.0000000 0.0874795), wk = 0.0023697 k( 9) = ( 0.0000000 0.0000000 0.0999766), wk = 0.0023697 k( 10) = ( 0.0000000 0.0000000 0.1124737), wk = 0.0023697 k( 11) = ( 0.0000000 0.0000000 0.1249708), wk = 0.0023697 k( 12) = ( 0.0000000 0.0000000 0.1374678), wk = 0.0023697 k( 13) = ( 0.0000000 0.0000000 0.1499649), wk = 0.0023697 k( 14) = ( 0.0000000 0.0000000 0.1624620), wk = 0.0023697 k( 15) = ( 0.0000000 0.0000000 0.1749591), wk = 0.0023697 k( 16) = ( 0.0000000 0.0000000 0.1874562), wk = 0.0023697 k( 17) = ( 0.0000000 0.0000000 0.1999532), wk = 0.0023697 k( 18) = ( 0.0000000 0.0000000 0.2124503), wk = 0.0023697 k( 19) = ( 0.0000000 0.0000000 0.2249474), wk = 0.0023697 k( 20) = ( 0.0000000 0.0000000 0.2374445), wk = 0.0023697 k( 21) = ( 0.0000000 0.0000000 0.2499415), wk = 0.0023697 k( 22) = ( 0.0000000 0.0000000 0.2624386), wk = 0.0023697 k( 23) = ( 0.0000000 0.0000000 0.2749357), wk = 0.0023697 k( 24) = ( 0.0000000 0.0000000 0.2874328), wk = 0.0023697 k( 25) = ( 0.0000000 0.0000000 0.2999298), wk = 0.0023697 k( 26) = ( 0.0000000 0.0000000 0.3124269), wk = 0.0023697 k( 27) = ( 0.0000000 0.0000000 0.3249240), wk = 0.0023697 k( 28) = ( 0.0000000 0.0000000 0.3374211), wk = 0.0023697 k( 29) = ( 0.0000000 0.0000000 0.3499182), wk = 0.0023697 k( 30) = ( 0.0000000 0.0000000 0.3624152), wk = 0.0023697 k( 31) = ( 0.0000000 0.0000000 0.3749123), wk = 0.0023697 k( 32) = ( 0.0000000 0.0000000 0.3874094), wk = 0.0023697 k( 33) = ( 0.0000000 0.0000000 0.3999065), wk = 0.0023697 k( 34) = ( 0.0000000 0.0000000 0.4124035), wk = 0.0023697 k( 35) = ( 0.0000000 0.0000000 0.4249006), wk = 0.0023697 k( 36) = ( 0.0000000 0.0000000 0.4373977), wk = 0.0023697 k( 37) = ( 0.0000000 0.0000000 0.4498948), wk = 0.0023697 k( 38) = ( 0.0000000 0.0000000 0.4623918), wk = 0.0023697 k( 39) = ( 0.0000000 0.0000000 0.4748889), wk = 0.0023697 k( 40) = ( 0.0000000 0.0000000 0.4873860), wk = 0.0023697 k( 41) = ( 0.0000000 0.0000000 0.4998831), wk = 0.0023697 k( 42) = ( 0.0000000 0.0000000 0.5123801), wk = 0.0023697 k( 43) = ( 0.0000000 0.0000000 0.5248772), wk = 0.0023697 k( 44) = ( 0.0000000 0.0000000 0.5373743), wk = 0.0023697 k( 45) = ( 0.0000000 0.0000000 0.5498714), wk = 0.0023697 k( 46) = ( 0.0000000 0.0000000 0.5623685), wk = 0.0023697 k( 47) = ( 0.0000000 0.0000000 0.5748655), wk = 0.0023697 k( 48) = ( 0.0000000 0.0000000 0.5873626), wk = 0.0023697 k( 49) = ( 0.0000000 0.0000000 0.5998597), wk = 0.0023697 k( 50) = ( 0.0000000 0.0000000 0.5998597), wk = 0.0023697 k( 51) = ( -0.0104167 0.0069043 0.5998597), wk = 0.0023697 k( 52) = ( -0.0208333 0.0138087 0.5998597), wk = 0.0023697 k( 53) = ( -0.0312500 0.0207130 0.5998597), wk = 0.0023697 k( 54) = ( -0.0416667 0.0276174 0.5998597), wk = 0.0023697 k( 55) = ( -0.0520833 0.0345217 0.5998597), wk = 0.0023697 k( 56) = ( -0.0625000 0.0414261 0.5998597), wk = 0.0023697 k( 57) = ( -0.0729167 0.0483304 0.5998597), wk = 0.0023697 k( 58) = ( -0.0833333 0.0552348 0.5998597), wk = 0.0023697 k( 59) = ( -0.0937500 0.0621391 0.5998597), wk = 0.0023697 k( 60) = ( -0.1041667 0.0690435 0.5998597), wk = 0.0023697 k( 61) = ( -0.1145833 0.0759478 0.5998597), wk = 0.0023697 k( 62) = ( -0.1250000 0.0828521 0.5998597), wk = 0.0023697 k( 63) = ( -0.1354167 0.0897565 0.5998597), wk = 0.0023697 k( 64) = ( -0.1458333 0.0966608 0.5998597), wk = 0.0023697 k( 65) = ( -0.1562500 0.1035652 0.5998597), wk = 0.0023697 k( 66) = ( -0.1666667 0.1104695 0.5998597), wk = 0.0023697 k( 67) = ( -0.1770833 0.1173739 0.5998597), wk = 0.0023697 k( 68) = ( -0.1875000 0.1242782 0.5998597), wk = 0.0023697 k( 69) = ( -0.1979167 0.1311826 0.5998597), wk = 0.0023697 k( 70) = ( -0.2083333 0.1380869 0.5998597), wk = 0.0023697 k( 71) = ( -0.2187500 0.1449913 0.5998597), wk = 0.0023697 k( 72) = ( -0.2291667 0.1518956 0.5998597), wk = 0.0023697 k( 73) = ( -0.2395833 0.1587999 0.5998597), wk = 0.0023697 k( 74) = ( -0.2500000 0.1657043 0.5998597), wk = 0.0023697 k( 75) = ( -0.2604167 0.1726086 0.5998597), wk = 0.0023697 k( 76) = ( -0.2708333 0.1795130 0.5998597), wk = 0.0023697 k( 77) = ( -0.2812500 0.1864173 0.5998597), wk = 0.0023697 k( 78) = ( -0.2916667 0.1933217 0.5998597), wk = 0.0023697 k( 79) = ( -0.3020833 0.2002260 0.5998597), wk = 0.0023697 k( 80) = ( -0.3125000 0.2071304 0.5998597), wk = 0.0023697 k( 81) = ( -0.3229167 0.2140347 0.5998597), wk = 0.0023697 k( 82) = ( -0.3333333 0.2209390 0.5998597), wk = 0.0023697 k( 83) = ( -0.3437500 0.2278434 0.5998597), wk = 0.0023697 k( 84) = ( -0.3541667 0.2347477 0.5998597), wk = 0.0023697 k( 85) = ( -0.3645833 0.2416521 0.5998597), wk = 0.0023697 k( 86) = ( -0.3750000 0.2485564 0.5998597), wk = 0.0023697 k( 87) = ( -0.3854167 0.2554608 0.5998597), wk = 0.0023697 k( 88) = ( -0.3958333 0.2623651 0.5998597), wk = 0.0023697 k( 89) = ( -0.4062500 0.2692695 0.5998597), wk = 0.0023697 k( 90) = ( -0.4166667 0.2761738 0.5998597), wk = 0.0023697 k( 91) = ( -0.4270833 0.2830782 0.5998597), wk = 0.0023697 k( 92) = ( -0.4375000 0.2899825 0.5998597), wk = 0.0023697 k( 93) = ( -0.4479167 0.2968869 0.5998597), wk = 0.0023697 k( 94) = ( -0.4583333 0.3037912 0.5998597), wk = 0.0023697 k( 95) = ( -0.4687500 0.3106955 0.5998597), wk = 0.0023697 k( 96) = ( -0.4791667 0.3175999 0.5998597), wk = 0.0023697 k( 97) = ( -0.4895833 0.3245042 0.5998597), wk = 0.0023697 k( 98) = ( -0.5000000 0.3314086 0.5998597), wk = 0.0023697 k( 99) = ( -0.5000000 0.3314086 0.5998597), wk = 0.0023697 k( 100) = ( -0.4926471 0.3265349 0.5910382), wk = 0.0023697 k( 101) = ( -0.4852941 0.3216613 0.5822168), wk = 0.0023697 k( 102) = ( -0.4779412 0.3167876 0.5733953), wk = 0.0023697 k( 103) = ( -0.4705882 0.3119140 0.5645738), wk = 0.0023697 k( 104) = ( -0.4632353 0.3070403 0.5557524), wk = 0.0023697 k( 105) = ( -0.4558823 0.3021666 0.5469309), wk = 0.0023697 k( 106) = ( -0.4485294 0.2972930 0.5381094), wk = 0.0023697 k( 107) = ( -0.4411765 0.2924193 0.5292880), wk = 0.0023697 k( 108) = ( -0.4338235 0.2875457 0.5204665), wk = 0.0023697 k( 109) = ( -0.4264706 0.2826720 0.5116450), wk = 0.0023697 k( 110) = ( -0.4191177 0.2777984 0.5028236), wk = 0.0023697 k( 111) = ( -0.4117647 0.2729247 0.4940021), wk = 0.0023697 k( 112) = ( -0.4044118 0.2680511 0.4851806), wk = 0.0023697 k( 113) = ( -0.3970588 0.2631774 0.4763592), wk = 0.0023697 k( 114) = ( -0.3897059 0.2583037 0.4675377), wk = 0.0023697 k( 115) = ( -0.3823529 0.2534301 0.4587162), wk = 0.0023697 k( 116) = ( -0.3750000 0.2485564 0.4498948), wk = 0.0023697 k( 117) = ( -0.3676471 0.2436828 0.4410733), wk = 0.0023697 k( 118) = ( -0.3602941 0.2388091 0.4322518), wk = 0.0023697 k( 119) = ( -0.3529412 0.2339355 0.4234304), wk = 0.0023697 k( 120) = ( -0.3455882 0.2290618 0.4146089), wk = 0.0023697 k( 121) = ( -0.3382353 0.2241882 0.4057874), wk = 0.0023697 k( 122) = ( -0.3308823 0.2193145 0.3969660), wk = 0.0023697 k( 123) = ( -0.3235294 0.2144408 0.3881445), wk = 0.0023697 k( 124) = ( -0.3161765 0.2095672 0.3793230), wk = 0.0023697 k( 125) = ( -0.3088235 0.2046935 0.3705016), wk = 0.0023697 k( 126) = ( -0.3014706 0.1998199 0.3616801), wk = 0.0023697 k( 127) = ( -0.2941177 0.1949462 0.3528586), wk = 0.0023697 k( 128) = ( -0.2867647 0.1900726 0.3440372), wk = 0.0023697 k( 129) = ( -0.2794118 0.1851989 0.3352157), wk = 0.0023697 k( 130) = ( -0.2720588 0.1803253 0.3263942), wk = 0.0023697 k( 131) = ( -0.2647059 0.1754516 0.3175728), wk = 0.0023697 k( 132) = ( -0.2573529 0.1705779 0.3087513), wk = 0.0023697 k( 133) = ( -0.2500000 0.1657043 0.2999298), wk = 0.0023697 k( 134) = ( -0.2426471 0.1608306 0.2911084), wk = 0.0023697 k( 135) = ( -0.2352941 0.1559570 0.2822869), wk = 0.0023697 k( 136) = ( -0.2279412 0.1510833 0.2734655), wk = 0.0023697 k( 137) = ( -0.2205882 0.1462097 0.2646440), wk = 0.0023697 k( 138) = ( -0.2132353 0.1413360 0.2558225), wk = 0.0023697 k( 139) = ( -0.2058823 0.1364624 0.2470010), wk = 0.0023697 k( 140) = ( -0.1985294 0.1315887 0.2381796), wk = 0.0023697 k( 141) = ( -0.1911765 0.1267150 0.2293581), wk = 0.0023697 k( 142) = ( -0.1838235 0.1218414 0.2205367), wk = 0.0023697 k( 143) = ( -0.1764706 0.1169677 0.2117152), wk = 0.0023697 k( 144) = ( -0.1691177 0.1120941 0.2028937), wk = 0.0023697 k( 145) = ( -0.1617647 0.1072204 0.1940723), wk = 0.0023697 k( 146) = ( -0.1544118 0.1023468 0.1852508), wk = 0.0023697 k( 147) = ( -0.1470588 0.0974731 0.1764293), wk = 0.0023697 k( 148) = ( -0.1397059 0.0925995 0.1676079), wk = 0.0023697 k( 149) = ( -0.1323529 0.0877258 0.1587864), wk = 0.0023697 k( 150) = ( -0.1250000 0.0828521 0.1499649), wk = 0.0023697 k( 151) = ( -0.1176471 0.0779785 0.1411435), wk = 0.0023697 k( 152) = ( -0.1102941 0.0731048 0.1323220), wk = 0.0023697 k( 153) = ( -0.1029412 0.0682312 0.1235005), wk = 0.0023697 k( 154) = ( -0.0955882 0.0633575 0.1146791), wk = 0.0023697 k( 155) = ( -0.0882353 0.0584839 0.1058576), wk = 0.0023697 k( 156) = ( -0.0808824 0.0536102 0.0970361), wk = 0.0023697 k( 157) = ( -0.0735294 0.0487366 0.0882147), wk = 0.0023697 k( 158) = ( -0.0661765 0.0438629 0.0793932), wk = 0.0023697 k( 159) = ( -0.0588235 0.0389892 0.0705717), wk = 0.0023697 k( 160) = ( -0.0514706 0.0341156 0.0617503), wk = 0.0023697 k( 161) = ( -0.0441177 0.0292419 0.0529288), wk = 0.0023697 k( 162) = ( -0.0367647 0.0243683 0.0441073), wk = 0.0023697 k( 163) = ( -0.0294118 0.0194946 0.0352859), wk = 0.0023697 k( 164) = ( -0.0220588 0.0146210 0.0264644), wk = 0.0023697 k( 165) = ( -0.0147059 0.0097473 0.0176429), wk = 0.0023697 k( 166) = ( -0.0073529 0.0048737 0.0088215), wk = 0.0023697 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 169) = ( 0.0069068 0.0104204 -0.0000000), wk = 0.0023697 k( 170) = ( 0.0138136 0.0208408 -0.0000000), wk = 0.0023697 k( 171) = ( 0.0207204 0.0312612 -0.0000000), wk = 0.0023697 k( 172) = ( 0.0276272 0.0416816 -0.0000000), wk = 0.0023697 k( 173) = ( 0.0345341 0.0521020 -0.0000000), wk = 0.0023697 k( 174) = ( 0.0414409 0.0625223 -0.0000000), wk = 0.0023697 k( 175) = ( 0.0483477 0.0729427 -0.0000000), wk = 0.0023697 k( 176) = ( 0.0552545 0.0833631 -0.0000000), wk = 0.0023697 k( 177) = ( 0.0621613 0.0937835 -0.0000000), wk = 0.0023697 k( 178) = ( 0.0690681 0.1042039 -0.0000000), wk = 0.0023697 k( 179) = ( 0.0759749 0.1146243 -0.0000000), wk = 0.0023697 k( 180) = ( 0.0828818 0.1250447 -0.0000000), wk = 0.0023697 k( 181) = ( 0.0897886 0.1354651 -0.0000000), wk = 0.0023697 k( 182) = ( 0.0966954 0.1458855 -0.0000000), wk = 0.0023697 k( 183) = ( 0.1036022 0.1563059 -0.0000000), wk = 0.0023697 k( 184) = ( 0.1105090 0.1667262 -0.0000000), wk = 0.0023697 k( 185) = ( 0.1174158 0.1771466 -0.0000000), wk = 0.0023697 k( 186) = ( 0.1243226 0.1875670 -0.0000000), wk = 0.0023697 k( 187) = ( 0.1312294 0.1979874 -0.0000000), wk = 0.0023697 k( 188) = ( 0.1381363 0.2084078 -0.0000000), wk = 0.0023697 k( 189) = ( 0.1450431 0.2188282 -0.0000000), wk = 0.0023697 k( 190) = ( 0.1519499 0.2292486 -0.0000000), wk = 0.0023697 k( 191) = ( 0.1588567 0.2396690 -0.0000000), wk = 0.0023697 k( 192) = ( 0.1657635 0.2500893 -0.0000000), wk = 0.0023697 k( 193) = ( 0.1726703 0.2605097 -0.0000000), wk = 0.0023697 k( 194) = ( 0.1795771 0.2709301 -0.0000000), wk = 0.0023697 k( 195) = ( 0.1864840 0.2813505 -0.0000000), wk = 0.0023697 k( 196) = ( 0.1933908 0.2917709 -0.0000000), wk = 0.0023697 k( 197) = ( 0.2002976 0.3021913 -0.0000000), wk = 0.0023697 k( 198) = ( 0.2072044 0.3126117 -0.0000000), wk = 0.0023697 k( 199) = ( 0.2141112 0.3230321 -0.0000000), wk = 0.0023697 k( 200) = ( 0.2210180 0.3334525 -0.0000000), wk = 0.0023697 k( 201) = ( 0.2279248 0.3438729 -0.0000000), wk = 0.0023697 k( 202) = ( 0.2348317 0.3542933 -0.0000000), wk = 0.0023697 k( 203) = ( 0.2417385 0.3647136 -0.0000000), wk = 0.0023697 k( 204) = ( 0.2486453 0.3751340 -0.0000000), wk = 0.0023697 k( 205) = ( 0.2555521 0.3855544 -0.0000000), wk = 0.0023697 k( 206) = ( 0.2624589 0.3959748 -0.0000000), wk = 0.0023697 k( 207) = ( 0.2693657 0.4063952 -0.0000000), wk = 0.0023697 k( 208) = ( 0.2762725 0.4168156 -0.0000000), wk = 0.0023697 k( 209) = ( 0.2831793 0.4272360 -0.0000000), wk = 0.0023697 k( 210) = ( 0.2900861 0.4376564 -0.0000000), wk = 0.0023697 k( 211) = ( 0.2969930 0.4480768 -0.0000000), wk = 0.0023697 k( 212) = ( 0.3038998 0.4584972 -0.0000000), wk = 0.0023697 k( 213) = ( 0.3108066 0.4689175 -0.0000000), wk = 0.0023697 k( 214) = ( 0.3177134 0.4793379 -0.0000000), wk = 0.0023697 k( 215) = ( 0.3246202 0.4897583 -0.0000000), wk = 0.0023697 k( 216) = ( 0.3315270 0.5001787 -0.0000000), wk = 0.0023697 k( 217) = ( 0.3384338 0.5105991 -0.0000000), wk = 0.0023697 k( 218) = ( 0.3453407 0.5210195 -0.0000000), wk = 0.0023697 k( 219) = ( 0.3522475 0.5314399 -0.0000000), wk = 0.0023697 k( 220) = ( 0.3591543 0.5418603 -0.0000000), wk = 0.0023697 k( 221) = ( 0.3660611 0.5522807 -0.0000000), wk = 0.0023697 k( 222) = ( 0.3729679 0.5627011 -0.0000000), wk = 0.0023697 k( 223) = ( 0.3798747 0.5731214 -0.0000000), wk = 0.0023697 k( 224) = ( 0.3867815 0.5835418 -0.0000000), wk = 0.0023697 k( 225) = ( 0.3936884 0.5939622 -0.0000000), wk = 0.0023697 k( 226) = ( 0.4005952 0.6043826 -0.0000000), wk = 0.0023697 k( 227) = ( 0.4075020 0.6148030 -0.0000000), wk = 0.0023697 k( 228) = ( 0.4144088 0.6252234 -0.0000000), wk = 0.0023697 k( 229) = ( 0.4213156 0.6356438 -0.0000000), wk = 0.0023697 k( 230) = ( 0.4282224 0.6460642 -0.0000000), wk = 0.0023697 k( 231) = ( 0.4351292 0.6564846 -0.0000000), wk = 0.0023697 k( 232) = ( 0.4420360 0.6669049 -0.0000000), wk = 0.0023697 k( 233) = ( 0.4489429 0.6773253 -0.0000000), wk = 0.0023697 k( 234) = ( 0.4558497 0.6877457 -0.0000000), wk = 0.0023697 k( 235) = ( 0.4627565 0.6981661 -0.0000000), wk = 0.0023697 k( 236) = ( 0.4696633 0.7085865 -0.0000000), wk = 0.0023697 k( 237) = ( 0.4696633 0.7085865 -0.0000000), wk = 0.0023697 k( 238) = ( 0.4658760 0.7028726 0.0103424), wk = 0.0023697 k( 239) = ( 0.4620887 0.6971586 0.0206848), wk = 0.0023697 k( 240) = ( 0.4583014 0.6914447 0.0310272), wk = 0.0023697 k( 241) = ( 0.4545141 0.6857307 0.0413696), wk = 0.0023697 k( 242) = ( 0.4507268 0.6800168 0.0517120), wk = 0.0023697 k( 243) = ( 0.4469395 0.6743029 0.0620545), wk = 0.0023697 k( 244) = ( 0.4431522 0.6685889 0.0723968), wk = 0.0023697 k( 245) = ( 0.4393649 0.6628750 0.0827393), wk = 0.0023697 k( 246) = ( 0.4355776 0.6571610 0.0930817), wk = 0.0023697 k( 247) = ( 0.4317903 0.6514471 0.1034241), wk = 0.0023697 k( 248) = ( 0.4280030 0.6457332 0.1137665), wk = 0.0023697 k( 249) = ( 0.4242157 0.6400192 0.1241089), wk = 0.0023697 k( 250) = ( 0.4204284 0.6343053 0.1344513), wk = 0.0023697 k( 251) = ( 0.4166411 0.6285913 0.1447937), wk = 0.0023697 k( 252) = ( 0.4128538 0.6228774 0.1551361), wk = 0.0023697 k( 253) = ( 0.4090665 0.6171634 0.1654785), wk = 0.0023697 k( 254) = ( 0.4052792 0.6114495 0.1758209), wk = 0.0023697 k( 255) = ( 0.4014919 0.6057356 0.1861633), wk = 0.0023697 k( 256) = ( 0.3977046 0.6000216 0.1965058), wk = 0.0023697 k( 257) = ( 0.3939173 0.5943077 0.2068482), wk = 0.0023697 k( 258) = ( 0.3901300 0.5885937 0.2171906), wk = 0.0023697 k( 259) = ( 0.3863427 0.5828798 0.2275330), wk = 0.0023697 k( 260) = ( 0.3825554 0.5771659 0.2378754), wk = 0.0023697 k( 261) = ( 0.3787681 0.5714519 0.2482178), wk = 0.0023697 k( 262) = ( 0.3749808 0.5657380 0.2585602), wk = 0.0023697 k( 263) = ( 0.3711935 0.5600240 0.2689026), wk = 0.0023697 k( 264) = ( 0.3674062 0.5543101 0.2792450), wk = 0.0023697 k( 265) = ( 0.3636189 0.5485962 0.2895874), wk = 0.0023697 k( 266) = ( 0.3598317 0.5428822 0.2999298), wk = 0.0023697 k( 267) = ( 0.3560444 0.5371683 0.3102723), wk = 0.0023697 k( 268) = ( 0.3522571 0.5314543 0.3206147), wk = 0.0023697 k( 269) = ( 0.3484698 0.5257404 0.3309571), wk = 0.0023697 k( 270) = ( 0.3446824 0.5200264 0.3412995), wk = 0.0023697 k( 271) = ( 0.3408951 0.5143125 0.3516419), wk = 0.0023697 k( 272) = ( 0.3371079 0.5085986 0.3619843), wk = 0.0023697 k( 273) = ( 0.3333206 0.5028846 0.3723267), wk = 0.0023697 k( 274) = ( 0.3295333 0.4971707 0.3826691), wk = 0.0023697 k( 275) = ( 0.3257460 0.4914567 0.3930115), wk = 0.0023697 k( 276) = ( 0.3219587 0.4857428 0.4033539), wk = 0.0023697 k( 277) = ( 0.3181714 0.4800289 0.4136963), wk = 0.0023697 k( 278) = ( 0.3143841 0.4743149 0.4240388), wk = 0.0023697 k( 279) = ( 0.3105968 0.4686010 0.4343812), wk = 0.0023697 k( 280) = ( 0.3068095 0.4628870 0.4447236), wk = 0.0023697 k( 281) = ( 0.3030222 0.4571731 0.4550660), wk = 0.0023697 k( 282) = ( 0.2992349 0.4514592 0.4654084), wk = 0.0023697 k( 283) = ( 0.2954476 0.4457452 0.4757508), wk = 0.0023697 k( 284) = ( 0.2916603 0.4400313 0.4860932), wk = 0.0023697 k( 285) = ( 0.2878730 0.4343173 0.4964356), wk = 0.0023697 k( 286) = ( 0.2840857 0.4286034 0.5067780), wk = 0.0023697 k( 287) = ( 0.2802984 0.4228894 0.5171204), wk = 0.0023697 k( 288) = ( 0.2765111 0.4171755 0.5274628), wk = 0.0023697 k( 289) = ( 0.2727238 0.4114616 0.5378052), wk = 0.0023697 k( 290) = ( 0.2689365 0.4057476 0.5481476), wk = 0.0023697 k( 291) = ( 0.2651492 0.4000337 0.5584901), wk = 0.0023697 k( 292) = ( 0.2613619 0.3943197 0.5688325), wk = 0.0023697 k( 293) = ( 0.2575746 0.3886058 0.5791749), wk = 0.0023697 k( 294) = ( 0.2537873 0.3828919 0.5895173), wk = 0.0023697 k( 295) = ( 0.2500000 0.3771779 0.5998597), wk = 0.0023697 k( 296) = ( 0.2500000 0.3771779 0.5998597), wk = 0.0023697 k( 297) = ( 0.2426471 0.3820516 0.5910382), wk = 0.0023697 k( 298) = ( 0.2352941 0.3869252 0.5822168), wk = 0.0023697 k( 299) = ( 0.2279412 0.3917989 0.5733953), wk = 0.0023697 k( 300) = ( 0.2205882 0.3966725 0.5645738), wk = 0.0023697 k( 301) = ( 0.2132353 0.4015462 0.5557524), wk = 0.0023697 k( 302) = ( 0.2058823 0.4064199 0.5469309), wk = 0.0023697 k( 303) = ( 0.1985294 0.4112935 0.5381094), wk = 0.0023697 k( 304) = ( 0.1911765 0.4161672 0.5292880), wk = 0.0023697 k( 305) = ( 0.1838235 0.4210408 0.5204665), wk = 0.0023697 k( 306) = ( 0.1764706 0.4259145 0.5116450), wk = 0.0023697 k( 307) = ( 0.1691177 0.4307881 0.5028236), wk = 0.0023697 k( 308) = ( 0.1617647 0.4356618 0.4940021), wk = 0.0023697 k( 309) = ( 0.1544118 0.4405355 0.4851806), wk = 0.0023697 k( 310) = ( 0.1470588 0.4454091 0.4763592), wk = 0.0023697 k( 311) = ( 0.1397059 0.4502828 0.4675377), wk = 0.0023697 k( 312) = ( 0.1323529 0.4551564 0.4587162), wk = 0.0023697 k( 313) = ( 0.1250000 0.4600301 0.4498948), wk = 0.0023697 k( 314) = ( 0.1176471 0.4649037 0.4410733), wk = 0.0023697 k( 315) = ( 0.1102941 0.4697774 0.4322518), wk = 0.0023697 k( 316) = ( 0.1029412 0.4746510 0.4234304), wk = 0.0023697 k( 317) = ( 0.0955882 0.4795247 0.4146089), wk = 0.0023697 k( 318) = ( 0.0882353 0.4843984 0.4057874), wk = 0.0023697 k( 319) = ( 0.0808824 0.4892720 0.3969660), wk = 0.0023697 k( 320) = ( 0.0735294 0.4941457 0.3881445), wk = 0.0023697 k( 321) = ( 0.0661765 0.4990193 0.3793230), wk = 0.0023697 k( 322) = ( 0.0588235 0.5038930 0.3705016), wk = 0.0023697 k( 323) = ( 0.0514706 0.5087666 0.3616801), wk = 0.0023697 k( 324) = ( 0.0441177 0.5136403 0.3528586), wk = 0.0023697 k( 325) = ( 0.0367647 0.5185139 0.3440372), wk = 0.0023697 k( 326) = ( 0.0294118 0.5233876 0.3352157), wk = 0.0023697 k( 327) = ( 0.0220588 0.5282613 0.3263942), wk = 0.0023697 k( 328) = ( 0.0147059 0.5331349 0.3175728), wk = 0.0023697 k( 329) = ( 0.0073529 0.5380086 0.3087513), wk = 0.0023697 k( 330) = ( 0.0000000 0.5428822 0.2999298), wk = 0.0023697 k( 331) = ( 0.0000000 0.5428822 0.2999298), wk = 0.0023697 k( 332) = ( -0.0099928 0.5393566 0.3063113), wk = 0.0023697 k( 333) = ( -0.0199857 0.5358310 0.3126928), wk = 0.0023697 k( 334) = ( -0.0299785 0.5323053 0.3190743), wk = 0.0023697 k( 335) = ( -0.0399713 0.5287797 0.3254558), wk = 0.0023697 k( 336) = ( -0.0499642 0.5252541 0.3318373), wk = 0.0023697 k( 337) = ( -0.0599570 0.5217285 0.3382188), wk = 0.0023697 k( 338) = ( -0.0699498 0.5182028 0.3446002), wk = 0.0023697 k( 339) = ( -0.0799427 0.5146772 0.3509817), wk = 0.0023697 k( 340) = ( -0.0899355 0.5111516 0.3573632), wk = 0.0023697 k( 341) = ( -0.0999284 0.5076260 0.3637447), wk = 0.0023697 k( 342) = ( -0.1099212 0.5041004 0.3701262), wk = 0.0023697 k( 343) = ( -0.1199140 0.5005747 0.3765077), wk = 0.0023697 k( 344) = ( -0.1299069 0.4970491 0.3828892), wk = 0.0023697 k( 345) = ( -0.1398997 0.4935235 0.3892706), wk = 0.0023697 k( 346) = ( -0.1498925 0.4899979 0.3956521), wk = 0.0023697 k( 347) = ( -0.1598854 0.4864722 0.4020336), wk = 0.0023697 k( 348) = ( -0.1698782 0.4829466 0.4084151), wk = 0.0023697 k( 349) = ( -0.1798711 0.4794210 0.4147966), wk = 0.0023697 k( 350) = ( -0.1898639 0.4758954 0.4211781), wk = 0.0023697 k( 351) = ( -0.1998567 0.4723698 0.4275596), wk = 0.0023697 k( 352) = ( -0.2098496 0.4688441 0.4339411), wk = 0.0023697 k( 353) = ( -0.2198424 0.4653185 0.4403225), wk = 0.0023697 k( 354) = ( -0.2298352 0.4617929 0.4467040), wk = 0.0023697 k( 355) = ( -0.2398281 0.4582673 0.4530855), wk = 0.0023697 k( 356) = ( -0.2498209 0.4547416 0.4594670), wk = 0.0023697 k( 357) = ( -0.2598137 0.4512160 0.4658485), wk = 0.0023697 k( 358) = ( -0.2698066 0.4476904 0.4722300), wk = 0.0023697 k( 359) = ( -0.2797994 0.4441648 0.4786115), wk = 0.0023697 k( 360) = ( -0.2897922 0.4406391 0.4849929), wk = 0.0023697 k( 361) = ( -0.2997851 0.4371135 0.4913744), wk = 0.0023697 k( 362) = ( -0.3097779 0.4335879 0.4977559), wk = 0.0023697 k( 363) = ( -0.3197707 0.4300623 0.5041374), wk = 0.0023697 k( 364) = ( -0.3297636 0.4265366 0.5105189), wk = 0.0023697 k( 365) = ( -0.3397564 0.4230110 0.5169004), wk = 0.0023697 k( 366) = ( -0.3497493 0.4194854 0.5232819), wk = 0.0023697 k( 367) = ( -0.3597421 0.4159598 0.5296633), wk = 0.0023697 k( 368) = ( -0.3697349 0.4124342 0.5360448), wk = 0.0023697 k( 369) = ( -0.3797278 0.4089085 0.5424263), wk = 0.0023697 k( 370) = ( -0.3897206 0.4053829 0.5488078), wk = 0.0023697 k( 371) = ( -0.3997134 0.4018573 0.5551893), wk = 0.0023697 k( 372) = ( -0.4097063 0.3983317 0.5615708), wk = 0.0023697 k( 373) = ( -0.4196991 0.3948060 0.5679523), wk = 0.0023697 k( 374) = ( -0.4296919 0.3912804 0.5743337), wk = 0.0023697 k( 375) = ( -0.4396848 0.3877548 0.5807152), wk = 0.0023697 k( 376) = ( -0.4496776 0.3842292 0.5870967), wk = 0.0023697 k( 377) = ( -0.4596705 0.3807036 0.5934782), wk = 0.0023697 k( 378) = ( -0.4696633 0.3771779 0.5998597), wk = 0.0023697 k( 379) = ( -0.4696633 0.3771779 0.5998597), wk = 0.0023697 k( 380) = ( -0.4757306 0.3680241 0.5998597), wk = 0.0023697 k( 381) = ( -0.4817980 0.3588702 0.5998597), wk = 0.0023697 k( 382) = ( -0.4878653 0.3497163 0.5998597), wk = 0.0023697 k( 383) = ( -0.4939327 0.3405624 0.5998597), wk = 0.0023697 k( 384) = ( -0.5000000 0.3314086 0.5998597), wk = 0.0023697 k( 385) = ( 0.0000000 0.0000000 0.5998597), wk = 0.0023697 k( 386) = ( 0.0067568 0.0101940 0.5998597), wk = 0.0023697 k( 387) = ( 0.0135135 0.0203880 0.5998597), wk = 0.0023697 k( 388) = ( 0.0202703 0.0305820 0.5998597), wk = 0.0023697 k( 389) = ( 0.0270270 0.0407760 0.5998597), wk = 0.0023697 k( 390) = ( 0.0337838 0.0509700 0.5998597), wk = 0.0023697 k( 391) = ( 0.0405405 0.0611640 0.5998597), wk = 0.0023697 k( 392) = ( 0.0472973 0.0713580 0.5998597), wk = 0.0023697 k( 393) = ( 0.0540540 0.0815520 0.5998597), wk = 0.0023697 k( 394) = ( 0.0608108 0.0917460 0.5998597), wk = 0.0023697 k( 395) = ( 0.0675676 0.1019400 0.5998597), wk = 0.0023697 k( 396) = ( 0.0743243 0.1121340 0.5998597), wk = 0.0023697 k( 397) = ( 0.0810811 0.1223280 0.5998597), wk = 0.0023697 k( 398) = ( 0.0878378 0.1325220 0.5998597), wk = 0.0023697 k( 399) = ( 0.0945946 0.1427160 0.5998597), wk = 0.0023697 k( 400) = ( 0.1013514 0.1529100 0.5998597), wk = 0.0023697 k( 401) = ( 0.1081081 0.1631040 0.5998597), wk = 0.0023697 k( 402) = ( 0.1148649 0.1732980 0.5998597), wk = 0.0023697 k( 403) = ( 0.1216216 0.1834920 0.5998597), wk = 0.0023697 k( 404) = ( 0.1283784 0.1936860 0.5998597), wk = 0.0023697 k( 405) = ( 0.1351351 0.2038800 0.5998597), wk = 0.0023697 k( 406) = ( 0.1418919 0.2140740 0.5998597), wk = 0.0023697 k( 407) = ( 0.1486486 0.2242680 0.5998597), wk = 0.0023697 k( 408) = ( 0.1554054 0.2344620 0.5998597), wk = 0.0023697 k( 409) = ( 0.1621622 0.2446559 0.5998597), wk = 0.0023697 k( 410) = ( 0.1689189 0.2548500 0.5998597), wk = 0.0023697 k( 411) = ( 0.1756757 0.2650440 0.5998597), wk = 0.0023697 k( 412) = ( 0.1824324 0.2752379 0.5998597), wk = 0.0023697 k( 413) = ( 0.1891892 0.2854319 0.5998597), wk = 0.0023697 k( 414) = ( 0.1959460 0.2956259 0.5998597), wk = 0.0023697 k( 415) = ( 0.2027027 0.3058199 0.5998597), wk = 0.0023697 k( 416) = ( 0.2094595 0.3160139 0.5998597), wk = 0.0023697 k( 417) = ( 0.2162162 0.3262079 0.5998597), wk = 0.0023697 k( 418) = ( 0.2229730 0.3364019 0.5998597), wk = 0.0023697 k( 419) = ( 0.2297297 0.3465959 0.5998597), wk = 0.0023697 k( 420) = ( 0.2364865 0.3567899 0.5998597), wk = 0.0023697 k( 421) = ( 0.2432432 0.3669839 0.5998597), wk = 0.0023697 k( 422) = ( 0.2500000 0.3771779 0.5998597), wk = 0.0023697 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 2) = ( 0.0000000 0.0000000 0.0104167), wk = 0.0023697 k( 3) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0023697 k( 4) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0023697 k( 5) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0023697 k( 6) = ( 0.0000000 0.0000000 0.0520833), wk = 0.0023697 k( 7) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0023697 k( 8) = ( 0.0000000 0.0000000 0.0729167), wk = 0.0023697 k( 9) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0023697 k( 10) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0023697 k( 11) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0023697 k( 12) = ( 0.0000000 0.0000000 0.1145833), wk = 0.0023697 k( 13) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0023697 k( 14) = ( 0.0000000 0.0000000 0.1354167), wk = 0.0023697 k( 15) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0023697 k( 16) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0023697 k( 17) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0023697 k( 18) = ( 0.0000000 0.0000000 0.1770833), wk = 0.0023697 k( 19) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0023697 k( 20) = ( 0.0000000 0.0000000 0.1979167), wk = 0.0023697 k( 21) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0023697 k( 22) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0023697 k( 23) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0023697 k( 24) = ( 0.0000000 0.0000000 0.2395833), wk = 0.0023697 k( 25) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0023697 k( 26) = ( 0.0000000 0.0000000 0.2604167), wk = 0.0023697 k( 27) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0023697 k( 28) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0023697 k( 29) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0023697 k( 30) = ( 0.0000000 0.0000000 0.3020833), wk = 0.0023697 k( 31) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0023697 k( 32) = ( 0.0000000 0.0000000 0.3229167), wk = 0.0023697 k( 33) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0023697 k( 34) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0023697 k( 35) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0023697 k( 36) = ( 0.0000000 0.0000000 0.3645833), wk = 0.0023697 k( 37) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0023697 k( 38) = ( 0.0000000 0.0000000 0.3854167), wk = 0.0023697 k( 39) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0023697 k( 40) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0023697 k( 41) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0023697 k( 42) = ( 0.0000000 0.0000000 0.4270833), wk = 0.0023697 k( 43) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0023697 k( 44) = ( 0.0000000 0.0000000 0.4479167), wk = 0.0023697 k( 45) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0023697 k( 46) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0023697 k( 47) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0023697 k( 48) = ( 0.0000000 0.0000000 0.4895833), wk = 0.0023697 k( 49) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023697 k( 50) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023697 k( 51) = ( -0.0104167 0.0104167 0.5000000), wk = 0.0023697 k( 52) = ( -0.0208333 0.0208333 0.5000000), wk = 0.0023697 k( 53) = ( -0.0312500 0.0312500 0.5000000), wk = 0.0023697 k( 54) = ( -0.0416667 0.0416667 0.5000000), wk = 0.0023697 k( 55) = ( -0.0520833 0.0520833 0.5000000), wk = 0.0023697 k( 56) = ( -0.0625000 0.0625000 0.5000000), wk = 0.0023697 k( 57) = ( -0.0729167 0.0729167 0.5000000), wk = 0.0023697 k( 58) = ( -0.0833333 0.0833333 0.5000000), wk = 0.0023697 k( 59) = ( -0.0937500 0.0937500 0.5000000), wk = 0.0023697 k( 60) = ( -0.1041667 0.1041667 0.5000000), wk = 0.0023697 k( 61) = ( -0.1145833 0.1145833 0.5000000), wk = 0.0023697 k( 62) = ( -0.1250000 0.1250000 0.5000000), wk = 0.0023697 k( 63) = ( -0.1354167 0.1354167 0.5000000), wk = 0.0023697 k( 64) = ( -0.1458333 0.1458333 0.5000000), wk = 0.0023697 k( 65) = ( -0.1562500 0.1562500 0.5000000), wk = 0.0023697 k( 66) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0023697 k( 67) = ( -0.1770833 0.1770833 0.5000000), wk = 0.0023697 k( 68) = ( -0.1875000 0.1875000 0.5000000), wk = 0.0023697 k( 69) = ( -0.1979167 0.1979167 0.5000000), wk = 0.0023697 k( 70) = ( -0.2083333 0.2083333 0.5000000), wk = 0.0023697 k( 71) = ( -0.2187500 0.2187500 0.5000000), wk = 0.0023697 k( 72) = ( -0.2291667 0.2291667 0.5000000), wk = 0.0023697 k( 73) = ( -0.2395833 0.2395833 0.5000000), wk = 0.0023697 k( 74) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0023697 k( 75) = ( -0.2604167 0.2604167 0.5000000), wk = 0.0023697 k( 76) = ( -0.2708333 0.2708333 0.5000000), wk = 0.0023697 k( 77) = ( -0.2812500 0.2812500 0.5000000), wk = 0.0023697 k( 78) = ( -0.2916667 0.2916667 0.5000000), wk = 0.0023697 k( 79) = ( -0.3020833 0.3020833 0.5000000), wk = 0.0023697 k( 80) = ( -0.3125000 0.3125000 0.5000000), wk = 0.0023697 k( 81) = ( -0.3229167 0.3229167 0.5000000), wk = 0.0023697 k( 82) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0023697 k( 83) = ( -0.3437500 0.3437500 0.5000000), wk = 0.0023697 k( 84) = ( -0.3541667 0.3541667 0.5000000), wk = 0.0023697 k( 85) = ( -0.3645833 0.3645833 0.5000000), wk = 0.0023697 k( 86) = ( -0.3750000 0.3750000 0.5000000), wk = 0.0023697 k( 87) = ( -0.3854167 0.3854167 0.5000000), wk = 0.0023697 k( 88) = ( -0.3958333 0.3958333 0.5000000), wk = 0.0023697 k( 89) = ( -0.4062500 0.4062500 0.5000000), wk = 0.0023697 k( 90) = ( -0.4166667 0.4166667 0.5000000), wk = 0.0023697 k( 91) = ( -0.4270833 0.4270833 0.5000000), wk = 0.0023697 k( 92) = ( -0.4375000 0.4375000 0.5000000), wk = 0.0023697 k( 93) = ( -0.4479167 0.4479167 0.5000000), wk = 0.0023697 k( 94) = ( -0.4583333 0.4583333 0.5000000), wk = 0.0023697 k( 95) = ( -0.4687500 0.4687500 0.5000000), wk = 0.0023697 k( 96) = ( -0.4791667 0.4791667 0.5000000), wk = 0.0023697 k( 97) = ( -0.4895833 0.4895833 0.5000000), wk = 0.0023697 k( 98) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0023697 k( 99) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0023697 k( 100) = ( -0.4926471 0.4926471 0.4926471), wk = 0.0023697 k( 101) = ( -0.4852941 0.4852941 0.4852941), wk = 0.0023697 k( 102) = ( -0.4779412 0.4779412 0.4779412), wk = 0.0023697 k( 103) = ( -0.4705882 0.4705882 0.4705882), wk = 0.0023697 k( 104) = ( -0.4632353 0.4632353 0.4632353), wk = 0.0023697 k( 105) = ( -0.4558823 0.4558823 0.4558823), wk = 0.0023697 k( 106) = ( -0.4485294 0.4485294 0.4485294), wk = 0.0023697 k( 107) = ( -0.4411765 0.4411765 0.4411765), wk = 0.0023697 k( 108) = ( -0.4338235 0.4338235 0.4338235), wk = 0.0023697 k( 109) = ( -0.4264706 0.4264706 0.4264706), wk = 0.0023697 k( 110) = ( -0.4191177 0.4191177 0.4191177), wk = 0.0023697 k( 111) = ( -0.4117647 0.4117647 0.4117647), wk = 0.0023697 k( 112) = ( -0.4044118 0.4044118 0.4044118), wk = 0.0023697 k( 113) = ( -0.3970588 0.3970588 0.3970588), wk = 0.0023697 k( 114) = ( -0.3897059 0.3897059 0.3897059), wk = 0.0023697 k( 115) = ( -0.3823529 0.3823529 0.3823529), wk = 0.0023697 k( 116) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0023697 k( 117) = ( -0.3676471 0.3676471 0.3676471), wk = 0.0023697 k( 118) = ( -0.3602941 0.3602941 0.3602941), wk = 0.0023697 k( 119) = ( -0.3529412 0.3529412 0.3529412), wk = 0.0023697 k( 120) = ( -0.3455882 0.3455882 0.3455882), wk = 0.0023697 k( 121) = ( -0.3382353 0.3382353 0.3382353), wk = 0.0023697 k( 122) = ( -0.3308823 0.3308823 0.3308824), wk = 0.0023697 k( 123) = ( -0.3235294 0.3235294 0.3235294), wk = 0.0023697 k( 124) = ( -0.3161765 0.3161765 0.3161765), wk = 0.0023697 k( 125) = ( -0.3088235 0.3088235 0.3088235), wk = 0.0023697 k( 126) = ( -0.3014706 0.3014706 0.3014706), wk = 0.0023697 k( 127) = ( -0.2941177 0.2941177 0.2941177), wk = 0.0023697 k( 128) = ( -0.2867647 0.2867647 0.2867647), wk = 0.0023697 k( 129) = ( -0.2794118 0.2794118 0.2794118), wk = 0.0023697 k( 130) = ( -0.2720588 0.2720588 0.2720588), wk = 0.0023697 k( 131) = ( -0.2647059 0.2647059 0.2647059), wk = 0.0023697 k( 132) = ( -0.2573529 0.2573529 0.2573529), wk = 0.0023697 k( 133) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0023697 k( 134) = ( -0.2426471 0.2426471 0.2426471), wk = 0.0023697 k( 135) = ( -0.2352941 0.2352941 0.2352941), wk = 0.0023697 k( 136) = ( -0.2279412 0.2279412 0.2279412), wk = 0.0023697 k( 137) = ( -0.2205882 0.2205882 0.2205882), wk = 0.0023697 k( 138) = ( -0.2132353 0.2132353 0.2132353), wk = 0.0023697 k( 139) = ( -0.2058823 0.2058823 0.2058823), wk = 0.0023697 k( 140) = ( -0.1985294 0.1985294 0.1985294), wk = 0.0023697 k( 141) = ( -0.1911765 0.1911765 0.1911765), wk = 0.0023697 k( 142) = ( -0.1838235 0.1838235 0.1838235), wk = 0.0023697 k( 143) = ( -0.1764706 0.1764706 0.1764706), wk = 0.0023697 k( 144) = ( -0.1691177 0.1691177 0.1691177), wk = 0.0023697 k( 145) = ( -0.1617647 0.1617647 0.1617647), wk = 0.0023697 k( 146) = ( -0.1544118 0.1544118 0.1544118), wk = 0.0023697 k( 147) = ( -0.1470588 0.1470588 0.1470588), wk = 0.0023697 k( 148) = ( -0.1397059 0.1397059 0.1397059), wk = 0.0023697 k( 149) = ( -0.1323529 0.1323529 0.1323529), wk = 0.0023697 k( 150) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0023697 k( 151) = ( -0.1176471 0.1176471 0.1176471), wk = 0.0023697 k( 152) = ( -0.1102941 0.1102941 0.1102941), wk = 0.0023697 k( 153) = ( -0.1029412 0.1029412 0.1029412), wk = 0.0023697 k( 154) = ( -0.0955882 0.0955882 0.0955882), wk = 0.0023697 k( 155) = ( -0.0882353 0.0882353 0.0882353), wk = 0.0023697 k( 156) = ( -0.0808824 0.0808824 0.0808824), wk = 0.0023697 k( 157) = ( -0.0735294 0.0735294 0.0735294), wk = 0.0023697 k( 158) = ( -0.0661765 0.0661765 0.0661765), wk = 0.0023697 k( 159) = ( -0.0588235 0.0588235 0.0588235), wk = 0.0023697 k( 160) = ( -0.0514706 0.0514706 0.0514706), wk = 0.0023697 k( 161) = ( -0.0441177 0.0441177 0.0441177), wk = 0.0023697 k( 162) = ( -0.0367647 0.0367647 0.0367647), wk = 0.0023697 k( 163) = ( -0.0294118 0.0294118 0.0294118), wk = 0.0023697 k( 164) = ( -0.0220588 0.0220588 0.0220588), wk = 0.0023697 k( 165) = ( -0.0147059 0.0147059 0.0147059), wk = 0.0023697 k( 166) = ( -0.0073529 0.0073529 0.0073529), wk = 0.0023697 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 169) = ( 0.0069068 0.0069068 -0.0069068), wk = 0.0023697 k( 170) = ( 0.0138136 0.0138136 -0.0138136), wk = 0.0023697 k( 171) = ( 0.0207204 0.0207204 -0.0207204), wk = 0.0023697 k( 172) = ( 0.0276272 0.0276272 -0.0276272), wk = 0.0023697 k( 173) = ( 0.0345341 0.0345341 -0.0345341), wk = 0.0023697 k( 174) = ( 0.0414409 0.0414409 -0.0414409), wk = 0.0023697 k( 175) = ( 0.0483477 0.0483477 -0.0483477), wk = 0.0023697 k( 176) = ( 0.0552545 0.0552545 -0.0552545), wk = 0.0023697 k( 177) = ( 0.0621613 0.0621613 -0.0621613), wk = 0.0023697 k( 178) = ( 0.0690681 0.0690681 -0.0690681), wk = 0.0023697 k( 179) = ( 0.0759749 0.0759749 -0.0759749), wk = 0.0023697 k( 180) = ( 0.0828818 0.0828818 -0.0828818), wk = 0.0023697 k( 181) = ( 0.0897886 0.0897886 -0.0897886), wk = 0.0023697 k( 182) = ( 0.0966954 0.0966954 -0.0966954), wk = 0.0023697 k( 183) = ( 0.1036022 0.1036022 -0.1036022), wk = 0.0023697 k( 184) = ( 0.1105090 0.1105090 -0.1105090), wk = 0.0023697 k( 185) = ( 0.1174158 0.1174158 -0.1174158), wk = 0.0023697 k( 186) = ( 0.1243226 0.1243226 -0.1243226), wk = 0.0023697 k( 187) = ( 0.1312294 0.1312294 -0.1312294), wk = 0.0023697 k( 188) = ( 0.1381363 0.1381363 -0.1381363), wk = 0.0023697 k( 189) = ( 0.1450431 0.1450431 -0.1450431), wk = 0.0023697 k( 190) = ( 0.1519499 0.1519499 -0.1519499), wk = 0.0023697 k( 191) = ( 0.1588567 0.1588567 -0.1588567), wk = 0.0023697 k( 192) = ( 0.1657635 0.1657635 -0.1657635), wk = 0.0023697 k( 193) = ( 0.1726703 0.1726703 -0.1726703), wk = 0.0023697 k( 194) = ( 0.1795771 0.1795771 -0.1795771), wk = 0.0023697 k( 195) = ( 0.1864840 0.1864840 -0.1864840), wk = 0.0023697 k( 196) = ( 0.1933908 0.1933908 -0.1933908), wk = 0.0023697 k( 197) = ( 0.2002976 0.2002976 -0.2002976), wk = 0.0023697 k( 198) = ( 0.2072044 0.2072044 -0.2072044), wk = 0.0023697 k( 199) = ( 0.2141112 0.2141112 -0.2141112), wk = 0.0023697 k( 200) = ( 0.2210180 0.2210180 -0.2210180), wk = 0.0023697 k( 201) = ( 0.2279248 0.2279248 -0.2279248), wk = 0.0023697 k( 202) = ( 0.2348317 0.2348317 -0.2348317), wk = 0.0023697 k( 203) = ( 0.2417385 0.2417385 -0.2417385), wk = 0.0023697 k( 204) = ( 0.2486453 0.2486453 -0.2486453), wk = 0.0023697 k( 205) = ( 0.2555521 0.2555521 -0.2555521), wk = 0.0023697 k( 206) = ( 0.2624589 0.2624589 -0.2624589), wk = 0.0023697 k( 207) = ( 0.2693657 0.2693657 -0.2693657), wk = 0.0023697 k( 208) = ( 0.2762725 0.2762725 -0.2762725), wk = 0.0023697 k( 209) = ( 0.2831793 0.2831793 -0.2831793), wk = 0.0023697 k( 210) = ( 0.2900861 0.2900861 -0.2900861), wk = 0.0023697 k( 211) = ( 0.2969930 0.2969930 -0.2969930), wk = 0.0023697 k( 212) = ( 0.3038998 0.3038998 -0.3038998), wk = 0.0023697 k( 213) = ( 0.3108066 0.3108066 -0.3108066), wk = 0.0023697 k( 214) = ( 0.3177134 0.3177134 -0.3177134), wk = 0.0023697 k( 215) = ( 0.3246202 0.3246202 -0.3246202), wk = 0.0023697 k( 216) = ( 0.3315270 0.3315270 -0.3315270), wk = 0.0023697 k( 217) = ( 0.3384338 0.3384338 -0.3384338), wk = 0.0023697 k( 218) = ( 0.3453407 0.3453407 -0.3453407), wk = 0.0023697 k( 219) = ( 0.3522475 0.3522475 -0.3522475), wk = 0.0023697 k( 220) = ( 0.3591543 0.3591543 -0.3591543), wk = 0.0023697 k( 221) = ( 0.3660611 0.3660611 -0.3660611), wk = 0.0023697 k( 222) = ( 0.3729679 0.3729679 -0.3729679), wk = 0.0023697 k( 223) = ( 0.3798747 0.3798747 -0.3798747), wk = 0.0023697 k( 224) = ( 0.3867815 0.3867815 -0.3867815), wk = 0.0023697 k( 225) = ( 0.3936884 0.3936884 -0.3936883), wk = 0.0023697 k( 226) = ( 0.4005952 0.4005952 -0.4005952), wk = 0.0023697 k( 227) = ( 0.4075020 0.4075020 -0.4075020), wk = 0.0023697 k( 228) = ( 0.4144088 0.4144088 -0.4144088), wk = 0.0023697 k( 229) = ( 0.4213156 0.4213156 -0.4213156), wk = 0.0023697 k( 230) = ( 0.4282224 0.4282224 -0.4282224), wk = 0.0023697 k( 231) = ( 0.4351292 0.4351292 -0.4351292), wk = 0.0023697 k( 232) = ( 0.4420360 0.4420360 -0.4420360), wk = 0.0023697 k( 233) = ( 0.4489429 0.4489429 -0.4489429), wk = 0.0023697 k( 234) = ( 0.4558497 0.4558497 -0.4558497), wk = 0.0023697 k( 235) = ( 0.4627565 0.4627565 -0.4627565), wk = 0.0023697 k( 236) = ( 0.4696633 0.4696633 -0.4696633), wk = 0.0023697 k( 237) = ( 0.4696633 0.4696633 -0.4696633), wk = 0.0023697 k( 238) = ( 0.4658760 0.4658760 -0.4572553), wk = 0.0023697 k( 239) = ( 0.4620887 0.4620887 -0.4448473), wk = 0.0023697 k( 240) = ( 0.4583014 0.4583014 -0.4324393), wk = 0.0023697 k( 241) = ( 0.4545141 0.4545141 -0.4200313), wk = 0.0023697 k( 242) = ( 0.4507268 0.4507268 -0.4076233), wk = 0.0023697 k( 243) = ( 0.4469395 0.4469395 -0.3952154), wk = 0.0023697 k( 244) = ( 0.4431522 0.4431522 -0.3828074), wk = 0.0023697 k( 245) = ( 0.4393649 0.4393649 -0.3703994), wk = 0.0023697 k( 246) = ( 0.4355776 0.4355776 -0.3579914), wk = 0.0023697 k( 247) = ( 0.4317903 0.4317903 -0.3455834), wk = 0.0023697 k( 248) = ( 0.4280030 0.4280030 -0.3331754), wk = 0.0023697 k( 249) = ( 0.4242157 0.4242157 -0.3207674), wk = 0.0023697 k( 250) = ( 0.4204284 0.4204284 -0.3083594), wk = 0.0023697 k( 251) = ( 0.4166411 0.4166411 -0.2959515), wk = 0.0023697 k( 252) = ( 0.4128538 0.4128538 -0.2835435), wk = 0.0023697 k( 253) = ( 0.4090665 0.4090665 -0.2711355), wk = 0.0023697 k( 254) = ( 0.4052792 0.4052792 -0.2587275), wk = 0.0023697 k( 255) = ( 0.4014919 0.4014919 -0.2463195), wk = 0.0023697 k( 256) = ( 0.3977046 0.3977046 -0.2339115), wk = 0.0023697 k( 257) = ( 0.3939173 0.3939173 -0.2215035), wk = 0.0023697 k( 258) = ( 0.3901300 0.3901300 -0.2090955), wk = 0.0023697 k( 259) = ( 0.3863427 0.3863427 -0.1966876), wk = 0.0023697 k( 260) = ( 0.3825554 0.3825554 -0.1842796), wk = 0.0023697 k( 261) = ( 0.3787681 0.3787681 -0.1718716), wk = 0.0023697 k( 262) = ( 0.3749808 0.3749808 -0.1594636), wk = 0.0023697 k( 263) = ( 0.3711935 0.3711935 -0.1470556), wk = 0.0023697 k( 264) = ( 0.3674062 0.3674062 -0.1346476), wk = 0.0023697 k( 265) = ( 0.3636189 0.3636189 -0.1222396), wk = 0.0023697 k( 266) = ( 0.3598317 0.3598317 -0.1098316), wk = 0.0023697 k( 267) = ( 0.3560444 0.3560444 -0.0974237), wk = 0.0023697 k( 268) = ( 0.3522571 0.3522571 -0.0850157), wk = 0.0023697 k( 269) = ( 0.3484698 0.3484698 -0.0726077), wk = 0.0023697 k( 270) = ( 0.3446824 0.3446825 -0.0601997), wk = 0.0023697 k( 271) = ( 0.3408951 0.3408951 -0.0477917), wk = 0.0023697 k( 272) = ( 0.3371079 0.3371079 -0.0353837), wk = 0.0023697 k( 273) = ( 0.3333206 0.3333206 -0.0229757), wk = 0.0023697 k( 274) = ( 0.3295333 0.3295333 -0.0105677), wk = 0.0023697 k( 275) = ( 0.3257460 0.3257460 0.0018402), wk = 0.0023697 k( 276) = ( 0.3219587 0.3219587 0.0142482), wk = 0.0023697 k( 277) = ( 0.3181714 0.3181714 0.0266562), wk = 0.0023697 k( 278) = ( 0.3143841 0.3143841 0.0390642), wk = 0.0023697 k( 279) = ( 0.3105968 0.3105968 0.0514722), wk = 0.0023697 k( 280) = ( 0.3068095 0.3068095 0.0638802), wk = 0.0023697 k( 281) = ( 0.3030222 0.3030222 0.0762882), wk = 0.0023697 k( 282) = ( 0.2992349 0.2992349 0.0886962), wk = 0.0023697 k( 283) = ( 0.2954476 0.2954476 0.1011042), wk = 0.0023697 k( 284) = ( 0.2916603 0.2916603 0.1135121), wk = 0.0023697 k( 285) = ( 0.2878730 0.2878730 0.1259201), wk = 0.0023697 k( 286) = ( 0.2840857 0.2840857 0.1383281), wk = 0.0023697 k( 287) = ( 0.2802984 0.2802984 0.1507361), wk = 0.0023697 k( 288) = ( 0.2765111 0.2765111 0.1631441), wk = 0.0023697 k( 289) = ( 0.2727238 0.2727238 0.1755521), wk = 0.0023697 k( 290) = ( 0.2689365 0.2689365 0.1879601), wk = 0.0023697 k( 291) = ( 0.2651492 0.2651492 0.2003681), wk = 0.0023697 k( 292) = ( 0.2613619 0.2613619 0.2127760), wk = 0.0023697 k( 293) = ( 0.2575746 0.2575746 0.2251840), wk = 0.0023697 k( 294) = ( 0.2537873 0.2537873 0.2375920), wk = 0.0023697 k( 295) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023697 k( 296) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023697 k( 297) = ( 0.2426471 0.2573529 0.2426471), wk = 0.0023697 k( 298) = ( 0.2352941 0.2647059 0.2352941), wk = 0.0023697 k( 299) = ( 0.2279412 0.2720588 0.2279412), wk = 0.0023697 k( 300) = ( 0.2205882 0.2794118 0.2205882), wk = 0.0023697 k( 301) = ( 0.2132353 0.2867647 0.2132353), wk = 0.0023697 k( 302) = ( 0.2058823 0.2941177 0.2058823), wk = 0.0023697 k( 303) = ( 0.1985294 0.3014706 0.1985294), wk = 0.0023697 k( 304) = ( 0.1911765 0.3088235 0.1911765), wk = 0.0023697 k( 305) = ( 0.1838235 0.3161765 0.1838235), wk = 0.0023697 k( 306) = ( 0.1764706 0.3235294 0.1764706), wk = 0.0023697 k( 307) = ( 0.1691177 0.3308823 0.1691177), wk = 0.0023697 k( 308) = ( 0.1617647 0.3382353 0.1617647), wk = 0.0023697 k( 309) = ( 0.1544118 0.3455882 0.1544118), wk = 0.0023697 k( 310) = ( 0.1470588 0.3529412 0.1470588), wk = 0.0023697 k( 311) = ( 0.1397059 0.3602941 0.1397059), wk = 0.0023697 k( 312) = ( 0.1323529 0.3676471 0.1323529), wk = 0.0023697 k( 313) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0023697 k( 314) = ( 0.1176471 0.3823529 0.1176471), wk = 0.0023697 k( 315) = ( 0.1102941 0.3897059 0.1102941), wk = 0.0023697 k( 316) = ( 0.1029412 0.3970588 0.1029412), wk = 0.0023697 k( 317) = ( 0.0955882 0.4044118 0.0955882), wk = 0.0023697 k( 318) = ( 0.0882353 0.4117647 0.0882353), wk = 0.0023697 k( 319) = ( 0.0808824 0.4191177 0.0808824), wk = 0.0023697 k( 320) = ( 0.0735294 0.4264706 0.0735294), wk = 0.0023697 k( 321) = ( 0.0661765 0.4338235 0.0661765), wk = 0.0023697 k( 322) = ( 0.0588235 0.4411765 0.0588235), wk = 0.0023697 k( 323) = ( 0.0514706 0.4485294 0.0514706), wk = 0.0023697 k( 324) = ( 0.0441177 0.4558823 0.0441177), wk = 0.0023697 k( 325) = ( 0.0367647 0.4632353 0.0367647), wk = 0.0023697 k( 326) = ( 0.0294118 0.4705882 0.0294118), wk = 0.0023697 k( 327) = ( 0.0220588 0.4779412 0.0220588), wk = 0.0023697 k( 328) = ( 0.0147059 0.4852941 0.0147059), wk = 0.0023697 k( 329) = ( 0.0073529 0.4926471 0.0073529), wk = 0.0023697 k( 330) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0023697 k( 331) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0023697 k( 332) = ( -0.0099928 0.5006455 0.0099928), wk = 0.0023697 k( 333) = ( -0.0199857 0.5012909 0.0199857), wk = 0.0023697 k( 334) = ( -0.0299785 0.5019364 0.0299785), wk = 0.0023697 k( 335) = ( -0.0399713 0.5025818 0.0399713), wk = 0.0023697 k( 336) = ( -0.0499642 0.5032273 0.0499642), wk = 0.0023697 k( 337) = ( -0.0599570 0.5038728 0.0599570), wk = 0.0023697 k( 338) = ( -0.0699498 0.5045182 0.0699498), wk = 0.0023697 k( 339) = ( -0.0799427 0.5051637 0.0799427), wk = 0.0023697 k( 340) = ( -0.0899355 0.5058092 0.0899355), wk = 0.0023697 k( 341) = ( -0.0999284 0.5064546 0.0999284), wk = 0.0023697 k( 342) = ( -0.1099212 0.5071001 0.1099212), wk = 0.0023697 k( 343) = ( -0.1199140 0.5077455 0.1199140), wk = 0.0023697 k( 344) = ( -0.1299069 0.5083910 0.1299069), wk = 0.0023697 k( 345) = ( -0.1398997 0.5090365 0.1398997), wk = 0.0023697 k( 346) = ( -0.1498925 0.5096819 0.1498925), wk = 0.0023697 k( 347) = ( -0.1598854 0.5103274 0.1598854), wk = 0.0023697 k( 348) = ( -0.1698782 0.5109729 0.1698782), wk = 0.0023697 k( 349) = ( -0.1798711 0.5116183 0.1798711), wk = 0.0023697 k( 350) = ( -0.1898639 0.5122638 0.1898639), wk = 0.0023697 k( 351) = ( -0.1998567 0.5129092 0.1998567), wk = 0.0023697 k( 352) = ( -0.2098496 0.5135547 0.2098496), wk = 0.0023697 k( 353) = ( -0.2198424 0.5142002 0.2198424), wk = 0.0023697 k( 354) = ( -0.2298352 0.5148456 0.2298352), wk = 0.0023697 k( 355) = ( -0.2398281 0.5154911 0.2398281), wk = 0.0023697 k( 356) = ( -0.2498209 0.5161366 0.2498209), wk = 0.0023697 k( 357) = ( -0.2598137 0.5167820 0.2598137), wk = 0.0023697 k( 358) = ( -0.2698066 0.5174275 0.2698066), wk = 0.0023697 k( 359) = ( -0.2797994 0.5180729 0.2797994), wk = 0.0023697 k( 360) = ( -0.2897922 0.5187184 0.2897922), wk = 0.0023697 k( 361) = ( -0.2997851 0.5193639 0.2997851), wk = 0.0023697 k( 362) = ( -0.3097779 0.5200093 0.3097779), wk = 0.0023697 k( 363) = ( -0.3197707 0.5206548 0.3197707), wk = 0.0023697 k( 364) = ( -0.3297636 0.5213002 0.3297636), wk = 0.0023697 k( 365) = ( -0.3397564 0.5219457 0.3397564), wk = 0.0023697 k( 366) = ( -0.3497493 0.5225912 0.3497493), wk = 0.0023697 k( 367) = ( -0.3597421 0.5232366 0.3597421), wk = 0.0023697 k( 368) = ( -0.3697349 0.5238821 0.3697349), wk = 0.0023697 k( 369) = ( -0.3797278 0.5245275 0.3797278), wk = 0.0023697 k( 370) = ( -0.3897206 0.5251730 0.3897206), wk = 0.0023697 k( 371) = ( -0.3997134 0.5258185 0.3997134), wk = 0.0023697 k( 372) = ( -0.4097063 0.5264639 0.4097063), wk = 0.0023697 k( 373) = ( -0.4196991 0.5271094 0.4196991), wk = 0.0023697 k( 374) = ( -0.4296919 0.5277549 0.4296919), wk = 0.0023697 k( 375) = ( -0.4396848 0.5284003 0.4396848), wk = 0.0023697 k( 376) = ( -0.4496776 0.5290458 0.4496776), wk = 0.0023697 k( 377) = ( -0.4596705 0.5296913 0.4596705), wk = 0.0023697 k( 378) = ( -0.4696633 0.5303367 0.4696633), wk = 0.0023697 k( 379) = ( -0.4696633 0.5303367 0.4696633), wk = 0.0023697 k( 380) = ( -0.4757306 0.5242694 0.4757306), wk = 0.0023697 k( 381) = ( -0.4817980 0.5182020 0.4817980), wk = 0.0023697 k( 382) = ( -0.4878653 0.5121347 0.4878653), wk = 0.0023697 k( 383) = ( -0.4939327 0.5060673 0.4939327), wk = 0.0023697 k( 384) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0023697 k( 385) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023697 k( 386) = ( 0.0067568 0.0067568 0.4932432), wk = 0.0023697 k( 387) = ( 0.0135135 0.0135135 0.4864865), wk = 0.0023697 k( 388) = ( 0.0202703 0.0202703 0.4797297), wk = 0.0023697 k( 389) = ( 0.0270270 0.0270270 0.4729730), wk = 0.0023697 k( 390) = ( 0.0337838 0.0337838 0.4662162), wk = 0.0023697 k( 391) = ( 0.0405405 0.0405405 0.4594595), wk = 0.0023697 k( 392) = ( 0.0472973 0.0472973 0.4527027), wk = 0.0023697 k( 393) = ( 0.0540540 0.0540541 0.4459460), wk = 0.0023697 k( 394) = ( 0.0608108 0.0608108 0.4391892), wk = 0.0023697 k( 395) = ( 0.0675676 0.0675676 0.4324324), wk = 0.0023697 k( 396) = ( 0.0743243 0.0743243 0.4256757), wk = 0.0023697 k( 397) = ( 0.0810811 0.0810811 0.4189189), wk = 0.0023697 k( 398) = ( 0.0878378 0.0878378 0.4121622), wk = 0.0023697 k( 399) = ( 0.0945946 0.0945946 0.4054054), wk = 0.0023697 k( 400) = ( 0.1013514 0.1013513 0.3986486), wk = 0.0023697 k( 401) = ( 0.1081081 0.1081081 0.3918919), wk = 0.0023697 k( 402) = ( 0.1148649 0.1148649 0.3851351), wk = 0.0023697 k( 403) = ( 0.1216216 0.1216216 0.3783784), wk = 0.0023697 k( 404) = ( 0.1283784 0.1283784 0.3716216), wk = 0.0023697 k( 405) = ( 0.1351351 0.1351351 0.3648649), wk = 0.0023697 k( 406) = ( 0.1418919 0.1418919 0.3581081), wk = 0.0023697 k( 407) = ( 0.1486486 0.1486486 0.3513514), wk = 0.0023697 k( 408) = ( 0.1554054 0.1554054 0.3445946), wk = 0.0023697 k( 409) = ( 0.1621622 0.1621622 0.3378378), wk = 0.0023697 k( 410) = ( 0.1689189 0.1689189 0.3310811), wk = 0.0023697 k( 411) = ( 0.1756757 0.1756757 0.3243243), wk = 0.0023697 k( 412) = ( 0.1824324 0.1824324 0.3175676), wk = 0.0023697 k( 413) = ( 0.1891892 0.1891892 0.3108108), wk = 0.0023697 k( 414) = ( 0.1959460 0.1959460 0.3040541), wk = 0.0023697 k( 415) = ( 0.2027027 0.2027027 0.2972973), wk = 0.0023697 k( 416) = ( 0.2094595 0.2094595 0.2905405), wk = 0.0023697 k( 417) = ( 0.2162162 0.2162162 0.2837838), wk = 0.0023697 k( 418) = ( 0.2229730 0.2229730 0.2770270), wk = 0.0023697 k( 419) = ( 0.2297297 0.2297297 0.2702703), wk = 0.0023697 k( 420) = ( 0.2364865 0.2364865 0.2635135), wk = 0.0023697 k( 421) = ( 0.2432432 0.2432432 0.2567568), wk = 0.0023697 k( 422) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023697 Dense grid: 31515 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13129 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 104, 18) NL pseudopotentials 0.02 Mb ( 52, 30) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 877) G-vector shells 0.00 Mb ( 401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 104, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 30, 2, 18) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./HCN.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.0 secs Computing kpt #: 6 total cpu time spent up to now is 2.1 secs Computing kpt #: 7 total cpu time spent up to now is 2.2 secs Computing kpt #: 8 total cpu time spent up to now is 2.3 secs Computing kpt #: 9 total cpu time spent up to now is 2.4 secs Computing kpt #: 10 total cpu time spent up to now is 2.5 secs Computing kpt #: 11 total cpu time spent up to now is 2.7 secs Computing kpt #: 12 total cpu time spent up to now is 2.8 secs Computing kpt #: 13 total cpu time spent up to now is 2.9 secs Computing kpt #: 14 total cpu time spent up to now is 3.0 secs Computing kpt #: 15 total cpu time spent up to now is 3.1 secs Computing kpt #: 16 total cpu time spent up to now is 3.2 secs Computing kpt #: 17 total cpu time spent up to now is 3.3 secs Computing kpt #: 18 total cpu time spent up to now is 3.4 secs Computing kpt #: 19 total cpu time spent up to now is 3.5 secs Computing kpt #: 20 total cpu time spent up to now is 3.6 secs Computing kpt #: 21 total cpu time spent up to now is 3.7 secs Computing kpt #: 22 total cpu time spent up to now is 3.8 secs Computing kpt #: 23 total cpu time spent up to now is 4.0 secs Computing kpt #: 24 total cpu time spent up to now is 4.1 secs Computing kpt #: 25 total cpu time spent up to now is 4.2 secs Computing kpt #: 26 total cpu time spent up to now is 4.3 secs Computing kpt #: 27 total cpu time spent up to now is 4.4 secs Computing kpt #: 28 total cpu time spent up to now is 4.5 secs Computing kpt #: 29 total cpu time spent up to now is 4.6 secs Computing kpt #: 30 total cpu time spent up to now is 4.7 secs Computing kpt #: 31 total cpu time spent up to now is 4.8 secs Computing kpt #: 32 total cpu time spent up to now is 4.9 secs Computing kpt #: 33 total cpu time spent up to now is 5.0 secs Computing kpt #: 34 total cpu time spent up to now is 5.1 secs Computing kpt #: 35 total cpu time spent up to now is 5.2 secs Computing kpt #: 36 total cpu time spent up to now is 5.3 secs Computing kpt #: 37 total cpu time spent up to now is 5.4 secs Computing kpt #: 38 total cpu time spent up to now is 5.6 secs Computing kpt #: 39 total cpu time spent up to now is 5.7 secs Computing kpt #: 40 total cpu time spent up to now is 5.8 secs Computing kpt #: 41 total cpu time spent up to now is 5.9 secs Computing kpt #: 42 total cpu time spent up to now is 6.0 secs Computing kpt #: 43 total cpu time spent up to now is 6.1 secs Computing kpt #: 44 total cpu time spent up to now is 6.2 secs Computing kpt #: 45 total cpu time spent up to now is 6.3 secs Computing kpt #: 46 total cpu time spent up to now is 6.5 secs Computing kpt #: 47 total cpu time spent up to now is 6.6 secs Computing kpt #: 48 total cpu time spent up to now is 6.7 secs Computing kpt #: 49 total cpu time spent up to now is 6.8 secs Computing kpt #: 50 total cpu time spent up to now is 6.9 secs Computing kpt #: 51 total cpu time spent up to now is 7.0 secs Computing kpt #: 52 total cpu time spent up to now is 7.1 secs Computing kpt #: 53 total cpu time spent up to now is 7.2 secs Computing kpt #: 54 total cpu time spent up to now is 7.4 secs Computing kpt #: 55 total cpu time spent up to now is 7.5 secs Computing kpt #: 56 total cpu time spent up to now is 7.6 secs Computing kpt #: 57 total cpu time spent up to now is 7.7 secs Computing kpt #: 58 total cpu time spent up to now is 7.8 secs Computing kpt #: 59 total cpu time spent up to now is 7.9 secs Computing kpt #: 60 total cpu time spent up to now is 8.0 secs Computing kpt #: 61 total cpu time spent up to now is 8.1 secs Computing kpt #: 62 total cpu time spent up to now is 8.2 secs Computing kpt #: 63 total cpu time spent up to now is 8.4 secs Computing kpt #: 64 total cpu time spent up to now is 8.5 secs Computing kpt #: 65 total cpu time spent up to now is 8.6 secs Computing kpt #: 66 total cpu time spent up to now is 8.7 secs Computing kpt #: 67 total cpu time spent up to now is 8.8 secs Computing kpt #: 68 total cpu time spent up to now is 8.9 secs Computing kpt #: 69 total cpu time spent up to now is 9.0 secs Computing kpt #: 70 total cpu time spent up to now is 9.1 secs Computing kpt #: 71 total cpu time spent up to now is 9.2 secs Computing kpt #: 72 total cpu time spent up to now is 9.4 secs Computing kpt #: 73 total cpu time spent up to now is 9.5 secs Computing kpt #: 74 total cpu time spent up to now is 9.6 secs Computing kpt #: 75 total cpu time spent up to now is 9.7 secs Computing kpt #: 76 total cpu time spent up to now is 9.8 secs Computing kpt #: 77 total cpu time spent up to now is 9.9 secs Computing kpt #: 78 total cpu time spent up to now is 10.0 secs Computing kpt #: 79 total cpu time spent up to now is 10.2 secs Computing kpt #: 80 total cpu time spent up to now is 10.3 secs Computing kpt #: 81 total cpu time spent up to now is 10.4 secs Computing kpt #: 82 total cpu time spent up to now is 10.5 secs Computing kpt #: 83 total cpu time spent up to now is 10.6 secs Computing kpt #: 84 total cpu time spent up to now is 10.7 secs Computing kpt #: 85 total cpu time spent up to now is 10.8 secs Computing kpt #: 86 total cpu time spent up to now is 11.2 secs Computing kpt #: 87 total cpu time spent up to now is 11.3 secs Computing kpt #: 88 total cpu time spent up to now is 11.4 secs Computing kpt #: 89 total cpu time spent up to now is 11.6 secs Computing kpt #: 90 total cpu time spent up to now is 11.7 secs Computing kpt #: 91 total cpu time spent up to now is 11.8 secs Computing kpt #: 92 total cpu time spent up to now is 11.9 secs Computing kpt #: 93 total cpu time spent up to now is 12.0 secs Computing kpt #: 94 total cpu time spent up to now is 12.1 secs Computing kpt #: 95 total cpu time spent up to now is 12.2 secs Computing kpt #: 96 total cpu time spent up to now is 12.3 secs Computing kpt #: 97 total cpu time spent up to now is 12.4 secs Computing kpt #: 98 total cpu time spent up to now is 12.5 secs Computing kpt #: 99 total cpu time spent up to now is 12.6 secs Computing kpt #: 100 total cpu time spent up to now is 12.7 secs Computing kpt #: 101 total cpu time spent up to now is 12.9 secs Computing kpt #: 102 total cpu time spent up to now is 13.0 secs Computing kpt #: 103 total cpu time spent up to now is 13.1 secs Computing kpt #: 104 total cpu time spent up to now is 13.2 secs Computing kpt #: 105 total cpu time spent up to now is 13.3 secs Computing kpt #: 106 total cpu time spent up to now is 13.4 secs Computing kpt #: 107 total cpu time spent up to now is 13.5 secs Computing kpt #: 108 total cpu time spent up to now is 13.6 secs Computing kpt #: 109 total cpu time spent up to now is 13.7 secs Computing kpt #: 110 total cpu time spent up to now is 13.8 secs Computing kpt #: 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Computing kpt #: 142 total cpu time spent up to now is 17.2 secs Computing kpt #: 143 total cpu time spent up to now is 17.3 secs Computing kpt #: 144 total cpu time spent up to now is 17.4 secs Computing kpt #: 145 total cpu time spent up to now is 17.5 secs Computing kpt #: 146 total cpu time spent up to now is 17.6 secs Computing kpt #: 147 total cpu time spent up to now is 17.7 secs Computing kpt #: 148 total cpu time spent up to now is 17.9 secs Computing kpt #: 149 total cpu time spent up to now is 18.0 secs Computing kpt #: 150 total cpu time spent up to now is 18.1 secs Computing kpt #: 151 total cpu time spent up to now is 18.2 secs Computing kpt #: 152 total cpu time spent up to now is 18.3 secs Computing kpt #: 153 total cpu time spent up to now is 18.4 secs Computing kpt #: 154 total cpu time spent up to now is 18.5 secs Computing kpt #: 155 total cpu time spent up to now is 18.6 secs Computing kpt #: 156 total cpu time spent up to now is 18.7 secs Computing kpt #: 157 total cpu time spent up to now is 18.8 secs Computing kpt #: 158 total cpu time spent up to now is 18.9 secs Computing kpt #: 159 total cpu time spent up to now is 19.0 secs Computing kpt #: 160 total cpu time spent up to now is 19.1 secs Computing kpt #: 161 total cpu time spent up to now is 19.2 secs Computing kpt #: 162 total cpu time spent up to now is 19.3 secs Computing kpt #: 163 total cpu time spent up to now is 19.4 secs Computing kpt #: 164 total cpu time spent up to now is 19.5 secs Computing kpt #: 165 total cpu time spent up to now is 19.6 secs Computing kpt #: 166 total cpu time spent up to now is 19.7 secs Computing kpt #: 167 total cpu time spent up to now is 19.8 secs Computing kpt #: 168 total cpu time spent up to now is 19.9 secs Computing kpt #: 169 total cpu time spent up to now is 20.0 secs Computing kpt #: 170 total cpu time spent up to now is 20.1 secs Computing kpt #: 171 total cpu time spent up to now is 20.2 secs Computing kpt #: 172 total cpu time spent up to now is 20.3 secs Computing kpt #: 173 total cpu time spent up to now is 20.4 secs Computing kpt #: 174 total cpu time spent up to now is 20.4 secs Computing kpt #: 175 total cpu time spent up to now is 20.5 secs Computing kpt #: 176 total cpu time spent up to now is 20.6 secs Computing kpt #: 177 total cpu time spent up to now is 20.7 secs Computing kpt #: 178 total cpu time spent up to now is 20.8 secs Computing kpt #: 179 total cpu time spent up to now is 20.9 secs Computing kpt #: 180 total cpu time spent up to now is 21.0 secs Computing kpt #: 181 total cpu time spent up to now is 21.1 secs Computing kpt #: 182 total cpu time spent up to now is 21.2 secs Computing kpt #: 183 total cpu time spent up to now is 21.3 secs Computing kpt #: 184 total cpu time spent up to now is 21.4 secs Computing kpt #: 185 total cpu time spent up to now is 21.5 secs Computing kpt #: 186 total cpu time spent up to now is 21.6 secs Computing kpt #: 187 total cpu time spent up to now is 21.7 secs Computing kpt #: 188 total cpu time spent up to now is 21.8 secs Computing kpt #: 189 total cpu time spent up to now is 21.8 secs Computing kpt #: 190 total cpu time spent up to now is 21.9 secs Computing kpt #: 191 total cpu time spent up to now is 22.0 secs Computing kpt #: 192 total cpu time spent up to now is 22.1 secs Computing kpt #: 193 total cpu time spent up to now is 22.2 secs Computing kpt #: 194 total cpu time spent up to now is 22.3 secs Computing kpt #: 195 total cpu time spent up to now is 22.4 secs Computing kpt #: 196 total cpu time spent up to now is 22.5 secs Computing kpt #: 197 total cpu time spent up to now is 22.6 secs Computing kpt #: 198 total cpu time spent up to now is 22.7 secs Computing kpt #: 199 total cpu time spent up to now is 22.8 secs Computing kpt #: 200 total cpu time spent up to now is 22.9 secs Computing kpt #: 201 total cpu time spent up to now is 23.0 secs Computing kpt #: 202 total cpu time spent up to now is 23.1 secs Computing kpt #: 203 total cpu time spent up to now is 23.2 secs Computing kpt #: 204 total cpu time spent up to now is 23.3 secs Computing kpt #: 205 total cpu time spent up to now is 23.4 secs Computing kpt #: 206 total cpu time spent up to now is 23.5 secs Computing kpt #: 207 total cpu time spent up to now is 23.6 secs Computing kpt #: 208 total cpu time spent up to now is 23.8 secs Computing kpt #: 209 total cpu time spent up to now is 23.9 secs Computing kpt #: 210 total cpu time spent up to now is 24.0 secs Computing kpt #: 211 total cpu time spent up to now is 24.1 secs Computing kpt #: 212 total cpu time spent up to now is 24.2 secs Computing kpt #: 213 total cpu time spent up to now is 24.3 secs Computing kpt #: 214 total cpu time spent up to now is 24.4 secs Computing kpt #: 215 total cpu time spent up to now is 24.5 secs Computing kpt #: 216 total cpu time spent up to now is 24.7 secs Computing kpt #: 217 total cpu time spent up to now is 24.8 secs Computing kpt #: 218 total cpu time spent up to now is 24.9 secs Computing kpt #: 219 total cpu time spent up to now is 25.0 secs Computing kpt #: 220 total cpu time spent up to now is 25.1 secs Computing kpt #: 221 total cpu time spent up to now is 25.2 secs Computing kpt #: 222 total cpu time spent up to now is 25.3 secs Computing kpt #: 223 total cpu time spent up to now is 25.5 secs Computing kpt #: 224 total cpu time spent up to now is 25.6 secs Computing kpt #: 225 total cpu time spent up to now is 25.7 secs Computing kpt #: 226 total cpu time spent up to now is 25.8 secs Computing kpt #: 227 total cpu time spent up to now is 25.9 secs Computing kpt #: 228 total cpu time spent up to now is 26.0 secs Computing kpt #: 229 total cpu time spent up to now is 26.1 secs Computing kpt #: 230 total cpu time spent up to now is 26.3 secs Computing kpt #: 231 total cpu time spent up to now is 26.4 secs Computing kpt #: 232 total cpu time spent up to now is 26.5 secs Computing kpt #: 233 total cpu time spent up to now is 26.6 secs Computing kpt #: 234 total cpu time spent up to now is 26.7 secs Computing kpt #: 235 total cpu time spent up to now is 26.8 secs Computing kpt #: 236 total cpu time spent up to now is 26.9 secs Computing kpt #: 237 total cpu time spent up to now is 27.0 secs Computing kpt #: 238 total cpu time spent up to now is 27.1 secs Computing kpt #: 239 total cpu time spent up to now is 27.2 secs Computing kpt #: 240 total cpu time spent up to now is 27.4 secs Computing kpt #: 241 total cpu time spent up to now is 27.5 secs Computing kpt #: 242 total cpu time spent up to now is 27.6 secs Computing kpt #: 243 total cpu time spent up to now is 27.7 secs Computing kpt #: 244 total cpu time spent up to now is 27.8 secs Computing kpt #: 245 total cpu time spent up to now is 27.9 secs Computing kpt #: 246 total cpu time spent up to now is 28.0 secs Computing kpt #: 247 total cpu time spent up to now is 28.1 secs Computing kpt #: 248 total cpu time spent up to now is 28.2 secs Computing kpt #: 249 total cpu time spent up to now is 28.3 secs Computing kpt #: 250 total cpu time spent up to now is 28.5 secs Computing kpt #: 251 total cpu time spent up to now is 28.6 secs Computing kpt #: 252 total cpu time spent up to now is 28.7 secs Computing kpt #: 253 total cpu time spent up to now is 28.8 secs Computing kpt #: 254 total cpu time spent up to now is 28.9 secs Computing kpt #: 255 total cpu time spent up to now is 29.0 secs Computing kpt #: 256 total cpu time spent up to now is 29.1 secs Computing kpt #: 257 total cpu time spent up to now is 29.3 secs Computing kpt #: 258 total cpu time spent up to now is 29.4 secs Computing kpt #: 259 total cpu time spent up to now is 29.5 secs Computing kpt #: 260 total cpu time spent up to now is 29.6 secs Computing kpt #: 261 total cpu time spent up to now is 29.7 secs Computing kpt #: 262 total cpu time spent up to now is 29.8 secs Computing kpt #: 263 total cpu time spent up to now is 29.9 secs Computing kpt #: 264 total cpu time spent up to now is 30.1 secs Computing kpt #: 265 total cpu time spent up to now is 30.2 secs Computing kpt #: 266 total cpu time spent up to now is 30.3 secs Computing kpt #: 267 total cpu time spent up to now is 30.4 secs Computing kpt #: 268 total cpu time spent up to now is 30.5 secs Computing kpt #: 269 total cpu time spent up to now is 30.6 secs Computing kpt #: 270 total cpu time spent up to now is 30.8 secs Computing kpt #: 271 total cpu time spent up to now is 30.9 secs Computing kpt #: 272 total cpu time spent up to now is 31.0 secs Computing kpt #: 273 total cpu time spent up to now is 31.1 secs Computing kpt #: 274 total cpu time spent up to now is 31.2 secs Computing kpt #: 275 total cpu time spent up to now is 31.4 secs Computing kpt #: 276 total cpu time spent up to now is 31.5 secs Computing kpt #: 277 total cpu time spent up to now is 31.6 secs Computing kpt #: 278 total cpu time spent up to now is 31.7 secs Computing kpt #: 279 total cpu time spent up to now is 31.8 secs Computing kpt #: 280 total cpu time spent up to now is 32.0 secs Computing kpt #: 281 total cpu time spent up to now is 32.1 secs Computing kpt #: 282 total cpu time spent up to now is 32.2 secs Computing kpt #: 283 total cpu time spent up to now is 32.4 secs Computing kpt #: 284 total cpu time spent up to now is 32.5 secs Computing kpt #: 285 total cpu time spent up to now is 32.6 secs Computing kpt #: 286 total cpu time spent up to now is 32.7 secs Computing kpt #: 287 total cpu time spent up to now is 32.9 secs Computing kpt #: 288 total cpu time spent up to now is 33.0 secs Computing kpt #: 289 total cpu time spent up to now is 33.1 secs Computing kpt #: 290 total cpu time spent up to now is 33.3 secs Computing kpt #: 291 total cpu time spent up to now is 33.5 secs Computing kpt #: 292 total cpu time spent up to now is 33.8 secs Computing kpt #: 293 total cpu time spent up to now is 34.0 secs Computing kpt #: 294 total cpu time spent up to now is 34.2 secs Computing kpt #: 295 total cpu time spent up to now is 34.3 secs Computing kpt #: 296 total cpu time spent up to now is 34.6 secs Computing kpt #: 297 total cpu time spent up to now is 34.8 secs Computing kpt #: 298 total cpu time spent up to now is 34.9 secs Computing kpt #: 299 total cpu time spent up to now is 35.1 secs Computing kpt #: 300 total cpu time spent up to now is 35.3 secs Computing kpt #: 301 total cpu time spent up to now is 35.4 secs Computing kpt #: 302 total cpu time spent up to now is 35.6 secs Computing kpt #: 303 total cpu time spent up to now is 35.7 secs Computing kpt #: 304 total cpu time spent up to now is 35.8 secs Computing kpt #: 305 total cpu time spent up to now is 36.0 secs Computing kpt #: 306 total cpu time spent up to now is 36.1 secs Computing kpt #: 307 total cpu time spent up to now is 36.2 secs Computing kpt #: 308 total cpu time spent up to now is 36.3 secs Computing kpt #: 309 total cpu time spent up to now is 36.4 secs Computing kpt #: 310 total cpu time spent up to now is 36.5 secs Computing kpt #: 311 total cpu time spent up to now is 36.6 secs Computing kpt #: 312 total cpu time spent up to now is 36.8 secs Computing kpt #: 313 total cpu time spent up to now is 36.9 secs Computing kpt #: 314 total cpu time spent up to now is 37.0 secs Computing kpt #: 315 total cpu time spent up to now is 37.1 secs Computing kpt #: 316 total cpu time spent up to now is 37.2 secs Computing kpt #: 317 total cpu time spent up to now is 37.3 secs Computing kpt #: 318 total cpu time spent up to now is 37.4 secs Computing kpt #: 319 total cpu time spent up to now is 37.5 secs Computing kpt #: 320 total cpu time spent up to now is 37.6 secs Computing kpt #: 321 total cpu time spent up to now is 37.7 secs Computing kpt #: 322 total cpu time spent up to now is 37.8 secs Computing kpt #: 323 total cpu time spent up to now is 37.9 secs Computing kpt #: 324 total cpu time spent up to now is 38.0 secs Computing kpt #: 325 total cpu time spent up to now is 38.1 secs Computing kpt #: 326 total cpu time spent up to now is 38.2 secs Computing kpt #: 327 total cpu time spent up to now is 38.3 secs Computing kpt #: 328 total cpu time spent up to now is 38.5 secs Computing kpt #: 329 total cpu time spent up to now is 38.6 secs Computing kpt #: 330 total cpu time spent up to now is 38.7 secs Computing kpt #: 331 total cpu time spent up to now is 38.8 secs Computing kpt #: 332 total cpu time spent up to now is 38.9 secs Computing kpt #: 333 total cpu time spent up to now is 39.0 secs Computing kpt #: 334 total cpu time spent up to now is 39.1 secs Computing kpt #: 335 total cpu time spent up to now is 39.2 secs Computing kpt #: 336 total cpu time spent up to now is 39.3 secs Computing kpt #: 337 total cpu time spent up to now is 39.4 secs Computing kpt #: 338 total cpu time spent up to now is 39.5 secs Computing kpt #: 339 total cpu time spent up to now is 39.7 secs Computing kpt #: 340 total cpu time spent up to now is 39.8 secs Computing kpt #: 341 total cpu time spent up to now is 39.9 secs Computing kpt #: 342 total cpu time spent up to now is 40.0 secs Computing kpt #: 343 total cpu time spent up to now is 40.1 secs Computing kpt #: 344 total cpu time spent up to now is 40.2 secs Computing kpt #: 345 total cpu time spent up to now is 40.3 secs Computing kpt #: 346 total cpu time spent up to now is 40.5 secs Computing kpt #: 347 total cpu time spent up to now is 40.6 secs Computing kpt #: 348 total cpu time spent up to now is 40.7 secs Computing kpt #: 349 total cpu time spent up to now is 40.8 secs Computing kpt #: 350 total cpu time spent up to now is 40.9 secs Computing kpt #: 351 total cpu time spent up to now is 41.0 secs Computing kpt #: 352 total cpu time spent up to now is 41.1 secs Computing kpt #: 353 total cpu time spent up to now is 41.3 secs Computing kpt #: 354 total cpu time spent up to now is 41.4 secs Computing kpt #: 355 total cpu time spent up to now is 41.5 secs Computing kpt #: 356 total cpu time spent up to now is 41.6 secs Computing kpt #: 357 total cpu time spent up to now is 41.7 secs Computing kpt #: 358 total cpu time spent up to now is 41.8 secs Computing kpt #: 359 total cpu time spent up to now is 41.9 secs Computing kpt #: 360 total cpu time spent up to now is 42.1 secs Computing kpt #: 361 total cpu time spent up to now is 42.2 secs Computing kpt #: 362 total cpu time spent up to now is 42.3 secs Computing kpt #: 363 total cpu time spent up to now is 42.4 secs Computing kpt #: 364 total cpu time spent up to now is 42.5 secs Computing kpt #: 365 total cpu time spent up to now is 42.6 secs Computing kpt #: 366 total cpu time spent up to now is 42.7 secs Computing kpt #: 367 total cpu time spent up to now is 42.8 secs Computing kpt #: 368 total cpu time spent up to now is 43.0 secs Computing kpt #: 369 total cpu time spent up to now is 43.1 secs Computing kpt #: 370 total cpu time spent up to now is 43.2 secs Computing kpt #: 371 total cpu time spent up to now is 43.3 secs Computing kpt #: 372 total cpu time spent up to now is 43.4 secs Computing kpt #: 373 total cpu time spent up to now is 43.5 secs Computing kpt #: 374 total cpu time spent up to now is 43.6 secs Computing kpt #: 375 total cpu time spent up to now is 43.7 secs Computing kpt #: 376 total cpu time spent up to now is 43.8 secs Computing kpt #: 377 total cpu time spent up to now is 44.0 secs Computing kpt #: 378 total cpu time spent up to now is 44.1 secs Computing kpt #: 379 total cpu time spent up to now is 44.2 secs Computing kpt #: 380 total cpu time spent up to now is 44.3 secs Computing kpt #: 381 total cpu time spent up to now is 44.4 secs Computing kpt #: 382 total cpu time spent up to now is 44.5 secs Computing kpt #: 383 total cpu time spent up to now is 44.6 secs Computing kpt #: 384 total cpu time spent up to now is 44.7 secs Computing kpt #: 385 total cpu time spent up to now is 44.8 secs Computing kpt #: 386 total cpu time spent up to now is 45.0 secs Computing kpt #: 387 total cpu time spent up to now is 45.1 secs Computing kpt #: 388 total cpu time spent up to now is 45.2 secs Computing kpt #: 389 total cpu time spent up to now is 45.3 secs Computing kpt #: 390 total cpu time spent up to now is 45.4 secs Computing kpt #: 391 total cpu time spent up to now is 45.5 secs Computing kpt #: 392 total cpu time spent up to now is 45.6 secs Computing kpt #: 393 total cpu time spent up to now is 45.7 secs Computing kpt #: 394 total cpu time spent up to now is 45.8 secs Computing kpt #: 395 total cpu time spent up to now is 45.9 secs Computing kpt #: 396 total cpu time spent up to now is 46.1 secs Computing kpt #: 397 total cpu time spent up to now is 46.2 secs Computing kpt #: 398 total cpu time spent up to now is 46.3 secs Computing kpt #: 399 total cpu time spent up to now is 46.4 secs Computing kpt #: 400 total cpu time spent up to now is 46.5 secs Computing kpt #: 401 total cpu time spent up to now is 46.6 secs Computing kpt #: 402 total cpu time spent up to now is 46.7 secs Computing kpt #: 403 total cpu time spent up to now is 46.8 secs Computing kpt #: 404 total cpu time spent up to now is 46.9 secs Computing kpt #: 405 total cpu time spent up to now is 47.0 secs Computing kpt #: 406 total cpu time spent up to now is 47.2 secs Computing kpt #: 407 total cpu time spent up to now is 47.3 secs Computing kpt #: 408 total cpu time spent up to now is 47.4 secs Computing kpt #: 409 total cpu time spent up to now is 47.5 secs Computing kpt #: 410 total cpu time spent up to now is 47.6 secs Computing kpt #: 411 total cpu time spent up to now is 47.7 secs Computing kpt #: 412 total cpu time spent up to now is 47.8 secs Computing kpt #: 413 total cpu time spent up to now is 48.0 secs Computing kpt #: 414 total cpu time spent up to now is 48.1 secs Computing kpt #: 415 total cpu time spent up to now is 48.2 secs Computing kpt #: 416 total cpu time spent up to now is 48.3 secs Computing kpt #: 417 total cpu time spent up to now is 48.5 secs Computing kpt #: 418 total cpu time spent up to now is 48.6 secs Computing kpt #: 419 total cpu time spent up to now is 48.7 secs Computing kpt #: 420 total cpu time spent up to now is 48.9 secs Computing kpt #: 421 total cpu time spent up to now is 49.1 secs Computing kpt #: 422 total cpu time spent up to now is 49.2 secs ethr = 1.00E-07, avg # of iterations = 12.4 total cpu time spent up to now is 49.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1617 PWs) bands (ev): -18.3635 -18.3635 -9.9489 -9.9489 -5.5043 -5.5043 -3.8898 -3.8898 -3.8800 -3.8800 3.3914 3.3914 3.4005 3.4005 5.2681 5.2681 9.9205 9.9205 k = 0.0000 0.0000 0.0125 ( 1617 PWs) bands (ev): -18.3634 -18.3634 -9.9489 -9.9489 -5.5046 -5.5045 -3.8904 -3.8903 -3.8805 -3.8805 3.3916 3.3917 3.4008 3.4008 5.2697 5.2698 9.9188 9.9188 k = 0.0000 0.0000 0.0250 ( 1621 PWs) bands (ev): -18.3631 -18.3631 -9.9489 -9.9489 -5.5053 -5.5051 -3.8926 -3.8923 -3.8816 -3.8816 3.3916 3.3917 3.4024 3.4024 5.2747 5.2748 9.9139 9.9139 k = 0.0000 0.0000 0.0375 ( 1621 PWs) bands (ev): -18.3626 -18.3626 -9.9488 -9.9488 -5.5064 -5.5061 -3.8971 -3.8967 -3.8824 -3.8823 3.3904 3.3905 3.4063 3.4065 5.2831 5.2832 9.9057 9.9057 k = 0.0000 0.0000 0.0500 ( 1627 PWs) bands (ev): -18.3618 -18.3618 -9.9488 -9.9488 -5.5079 -5.5075 -3.9044 -3.9039 -3.8826 -3.8825 3.3879 3.3880 3.4127 3.4130 5.2947 5.2949 9.8942 9.8942 k = 0.0000 0.0000 0.0625 ( 1625 PWs) bands (ev): -18.3608 -18.3608 -9.9487 -9.9486 -5.5097 -5.5093 -3.9141 -3.9135 -3.8823 -3.8822 3.3842 3.3843 3.4214 3.4217 5.3097 5.3099 9.8797 9.8797 k = 0.0000 0.0000 0.0750 ( 1625 PWs) bands (ev): -18.3596 -18.3596 -9.9485 -9.9485 -5.5120 -5.5115 -3.9262 -3.9254 -3.8817 -3.8817 3.3796 3.3796 3.4322 3.4326 5.3279 5.3281 9.8621 9.8621 k = 0.0000 0.0000 0.0875 ( 1627 PWs) bands (ev): -18.3583 -18.3583 -9.9484 -9.9484 -5.5146 -5.5140 -3.9404 -3.9396 -3.8809 -3.8809 3.3741 3.3741 3.4449 3.4454 5.3495 5.3497 9.8417 9.8417 k = 0.0000 0.0000 0.1000 ( 1627 PWs) bands (ev): -18.3567 -18.3567 -9.9482 -9.9482 -5.5175 -5.5168 -3.9568 -3.9558 -3.8800 -3.8799 3.3677 3.3677 3.4596 3.4602 5.3742 5.3745 9.8186 9.8186 k = 0.0000 0.0000 0.1125 ( 1629 PWs) bands (ev): -18.3549 -18.3549 -9.9480 -9.9479 -5.5208 -5.5200 -3.9751 -3.9741 -3.8788 -3.8788 3.3606 3.3606 3.4762 3.4768 5.4022 5.4025 9.7929 9.7929 k = 0.0000 0.0000 0.1250 ( 1629 PWs) bands (ev): -18.3529 -18.3529 -9.9477 -9.9477 -5.5243 -5.5234 -3.9955 -3.9943 -3.8775 -3.8775 3.3527 3.3528 3.4945 3.4952 5.4334 5.4337 9.7652 9.7652 k = 0.0000 0.0000 0.1375 ( 1633 PWs) bands (ev): -18.3507 -18.3507 -9.9474 -9.9474 -5.5281 -5.5271 -4.0176 -4.0164 -3.8761 -3.8761 3.3442 3.3442 3.5146 3.5154 5.4677 5.4681 9.7354 9.7354 k = 0.0000 0.0000 0.1500 ( 1633 PWs) bands (ev): -18.3484 -18.3484 -9.9470 -9.9470 -5.5320 -5.5310 -4.0416 -4.0403 -3.8746 -3.8745 3.3350 3.3350 3.5365 3.5373 5.5051 5.5055 9.7041 9.7042 k = 0.0000 0.0000 0.1625 ( 1633 PWs) bands (ev): -18.3460 -18.3460 -9.9466 -9.9466 -5.5362 -5.5351 -4.0673 -4.0658 -3.8729 -3.8729 3.3253 3.3253 3.5599 3.5607 5.5456 5.5460 9.6716 9.6717 k = 0.0000 0.0000 0.1750 ( 1631 PWs) bands (ev): -18.3433 -18.3433 -9.9462 -9.9461 -5.5405 -5.5393 -4.0945 -4.0930 -3.8711 -3.8711 3.3150 3.3150 3.5849 3.5858 5.5891 5.5895 9.6381 9.6382 k = 0.0000 0.0000 0.1875 ( 1635 PWs) bands (ev): -18.3406 -18.3406 -9.9457 -9.9456 -5.5449 -5.5436 -4.1233 -4.1217 -3.8693 -3.8693 3.3042 3.3042 3.6113 3.6123 5.6355 5.6360 9.6040 9.6041 k = 0.0000 0.0000 0.2000 ( 1635 PWs) bands (ev): -18.3377 -18.3377 -9.9451 -9.9451 -5.5493 -5.5480 -4.1534 -4.1517 -3.8674 -3.8674 3.2929 3.2929 3.6392 3.6401 5.6848 5.6853 9.5696 9.5697 k = 0.0000 0.0000 0.2125 ( 1635 PWs) bands (ev): -18.3347 -18.3347 -9.9445 -9.9445 -5.5537 -5.5523 -4.1848 -4.1831 -3.8654 -3.8653 3.2813 3.2813 3.6683 3.6693 5.7370 5.7375 9.5352 9.5353 k = 0.0000 0.0000 0.2249 ( 1635 PWs) bands (ev): -18.3316 -18.3316 -9.9438 -9.9438 -5.5582 -5.5567 -4.2174 -4.2156 -3.8633 -3.8633 3.2694 3.2694 3.6986 3.6996 5.7919 5.7924 9.5010 9.5011 k = 0.0000 0.0000 0.2374 ( 1639 PWs) bands (ev): -18.3284 -18.3284 -9.9431 -9.9431 -5.5625 -5.5610 -4.2511 -4.2492 -3.8611 -3.8611 3.2572 3.2572 3.7299 3.7310 5.8494 5.8500 9.4671 9.4672 k = 0.0000 0.0000 0.2499 ( 1639 PWs) bands (ev): -18.3251 -18.3251 -9.9423 -9.9422 -5.5667 -5.5651 -4.2857 -4.2837 -3.8590 -3.8589 3.2447 3.2448 3.7623 3.7634 5.9096 5.9101 9.4339 9.4340 k = 0.0000 0.0000 0.2624 ( 1635 PWs) bands (ev): -18.3218 -18.3218 -9.9414 -9.9414 -5.5708 -5.5691 -4.3210 -4.3190 -3.8567 -3.8567 3.2322 3.2322 3.7955 3.7966 5.9723 5.9728 9.4014 9.4016 k = 0.0000 0.0000 0.2749 ( 1639 PWs) bands (ev): -18.3184 -18.3184 -9.9405 -9.9404 -5.5746 -5.5729 -4.3571 -4.3550 -3.8545 -3.8544 3.2195 3.2195 3.8295 3.8306 6.0374 6.0379 9.3697 9.3699 k = 0.0000 0.0000 0.2874 ( 1639 PWs) bands (ev): -18.3150 -18.3150 -9.9395 -9.9394 -5.5782 -5.5764 -4.3937 -4.3915 -3.8522 -3.8522 3.2068 3.2068 3.8641 3.8651 6.1048 6.1054 9.3391 9.3393 k = 0.0000 0.0000 0.2999 ( 1643 PWs) bands (ev): -18.3116 -18.3116 -9.9384 -9.9384 -5.5815 -5.5796 -4.4307 -4.4285 -3.8499 -3.8499 3.1941 3.1941 3.8991 3.9002 6.1745 6.1751 9.3094 9.3097 k = 0.0000 0.0000 0.3124 ( 1643 PWs) bands (ev): -18.3082 -18.3082 -9.9373 -9.9373 -5.5844 -5.5825 -4.4681 -4.4658 -3.8476 -3.8476 3.1814 3.1814 3.9344 3.9355 6.2463 6.2469 9.2809 9.2811 k = 0.0000 0.0000 0.3249 ( 1643 PWs) bands (ev): -18.3048 -18.3048 -9.9362 -9.9361 -5.5870 -5.5850 -4.5055 -4.5032 -3.8453 -3.8453 3.1689 3.1689 3.9700 3.9711 6.3201 6.3207 9.2534 9.2536 k = 0.0000 0.0000 0.3374 ( 1643 PWs) bands (ev): -18.3014 -18.3014 -9.9350 -9.9350 -5.5891 -5.5871 -4.5430 -4.5407 -3.8431 -3.8431 3.1565 3.1565 4.0056 4.0066 6.3957 6.3963 9.2270 9.2273 k = 0.0000 0.0000 0.3499 ( 1647 PWs) bands (ev): -18.2981 -18.2981 -9.9338 -9.9337 -5.5908 -5.5887 -4.5804 -4.5780 -3.8408 -3.8408 3.1443 3.1444 4.0410 4.0420 6.4732 6.4738 9.2017 9.2019 k = 0.0000 0.0000 0.3624 ( 1647 PWs) bands (ev): -18.2948 -18.2948 -9.9325 -9.9325 -5.5920 -5.5899 -4.6176 -4.6152 -3.8386 -3.8386 3.1325 3.1325 4.0762 4.0772 6.5522 6.5528 9.1774 9.1777 k = 0.0000 0.0000 0.3749 ( 1643 PWs) bands (ev): -18.2916 -18.2916 -9.9312 -9.9312 -5.5927 -5.5906 -4.6544 -4.6519 -3.8365 -3.8365 3.1209 3.1209 4.1109 4.1119 6.6327 6.6333 9.1541 9.1544 k = 0.0000 0.0000 0.3874 ( 1652 PWs) bands (ev): -18.2884 -18.2884 -9.9300 -9.9299 -5.5929 -5.5907 -4.6906 -4.6882 -3.8344 -3.8344 3.1097 3.1097 4.1450 4.1459 6.7145 6.7150 9.1316 9.1319 k = 0.0000 0.0000 0.3999 ( 1652 PWs) bands (ev): -18.2854 -18.2854 -9.9287 -9.9286 -5.5925 -5.5904 -4.7262 -4.7238 -3.8324 -3.8324 3.0988 3.0988 4.1783 4.1792 6.7973 6.7979 9.1100 9.1103 k = 0.0000 0.0000 0.4124 ( 1652 PWs) bands (ev): -18.2825 -18.2825 -9.9274 -9.9273 -5.5916 -5.5894 -4.7610 -4.7586 -3.8305 -3.8305 3.0885 3.0885 4.2107 4.2116 6.8810 6.8816 9.0891 9.0894 k = 0.0000 0.0000 0.4249 ( 1654 PWs) bands (ev): -18.2797 -18.2797 -9.9261 -9.9261 -5.5902 -5.5880 -4.7949 -4.7925 -3.8286 -3.8286 3.0786 3.0786 4.2419 4.2427 6.9654 6.9660 9.0688 9.0691 k = 0.0000 0.0000 0.4374 ( 1654 PWs) bands (ev): -18.2770 -18.2770 -9.9249 -9.9248 -5.5882 -5.5860 -4.8276 -4.8252 -3.8268 -3.8268 3.0692 3.0692 4.2719 4.2727 7.0501 7.0507 9.0488 9.0491 k = 0.0000 0.0000 0.4499 ( 1652 PWs) bands (ev): -18.2745 -18.2745 -9.9236 -9.9236 -5.5857 -5.5836 -4.8591 -4.8568 -3.8252 -3.8252 3.0604 3.0604 4.3004 4.3012 7.1349 7.1354 9.0290 9.0293 k = 0.0000 0.0000 0.4624 ( 1648 PWs) bands (ev): -18.2721 -18.2721 -9.9224 -9.9224 -5.5827 -5.5807 -4.8892 -4.8869 -3.8236 -3.8236 3.0522 3.0522 4.3273 4.3281 7.2193 7.2198 9.0092 9.0095 k = 0.0000 0.0000 0.4749 ( 1656 PWs) bands (ev): -18.2699 -18.2699 -9.9214 -9.9213 -5.5794 -5.5774 -4.9177 -4.9155 -3.8221 -3.8221 3.0446 3.0446 4.3525 4.3532 7.3029 7.3034 8.9891 8.9894 k = 0.0000 0.0000 0.4874 ( 1662 PWs) bands (ev): -18.2679 -18.2679 -9.9203 -9.9203 -5.5757 -5.5738 -4.9445 -4.9424 -3.8208 -3.8208 3.0376 3.0376 4.3757 4.3763 7.3851 7.3855 8.9685 8.9688 k = 0.0000 0.0000 0.4999 ( 1654 PWs) bands (ev): -18.2661 -18.2661 -9.9193 -9.9193 -5.5718 -5.5700 -4.9692 -4.9673 -3.8196 -3.8196 3.0313 3.0313 4.3970 4.3976 7.4652 7.4656 8.9472 8.9474 k = 0.0000 0.0000 0.5124 ( 1654 PWs) bands (ev): -18.2645 -18.2645 -9.9185 -9.9184 -5.5678 -5.5661 -4.9918 -4.9900 -3.8185 -3.8185 3.0257 3.0257 4.4161 4.4166 7.5423 7.5428 8.9250 8.9252 k = 0.0000 0.0000 0.5249 ( 1648 PWs) bands (ev): -18.2630 -18.2630 -9.9177 -9.9177 -5.5638 -5.5623 -5.0120 -5.0104 -3.8175 -3.8175 3.0208 3.0208 4.4329 4.4333 7.6154 7.6158 8.9019 8.9021 k = 0.0000 0.0000 0.5374 ( 1652 PWs) bands (ev): -18.2618 -18.2618 -9.9170 -9.9170 -5.5600 -5.5586 -5.0296 -5.0282 -3.8167 -3.8167 3.0166 3.0166 4.4472 4.4476 7.6829 7.6833 8.8785 8.8786 k = 0.0000 0.0000 0.5499 ( 1652 PWs) bands (ev): -18.2608 -18.2608 -9.9165 -9.9164 -5.5565 -5.5554 -5.0444 -5.0432 -3.8161 -3.8161 3.0132 3.0132 4.4591 4.4594 7.7431 7.7434 8.8554 8.8555 k = 0.0000 0.0000 0.5624 ( 1656 PWs) bands (ev): -18.2600 -18.2600 -9.9160 -9.9160 -5.5535 -5.5527 -5.0561 -5.0552 -3.8156 -3.8156 3.0105 3.0105 4.4685 4.4687 7.7939 7.7941 8.8342 8.8342 k = 0.0000 0.0000 0.5749 ( 1656 PWs) bands (ev): -18.2595 -18.2595 -9.9157 -9.9157 -5.5512 -5.5506 -5.0646 -5.0640 -3.8152 -3.8152 3.0086 3.0086 4.4752 4.4754 7.8328 7.8329 8.8167 8.8167 k = 0.0000 0.0000 0.5874 ( 1656 PWs) bands (ev): -18.2591 -18.2591 -9.9155 -9.9155 -5.5497 -5.5494 -5.0697 -5.0693 -3.8150 -3.8150 3.0074 3.0074 4.4793 4.4794 7.8574 7.8575 8.8051 8.8051 k = 0.0000 0.0000 0.5999 ( 1658 PWs) bands (ev): -18.2590 -18.2590 -9.9154 -9.9154 -5.5491 -5.5491 -5.0713 -5.0713 -3.8149 -3.8149 3.0070 3.0070 4.4807 4.4807 7.8658 7.8658 8.8010 8.8010 k = 0.0000 0.0000 0.5999 ( 1658 PWs) bands (ev): -18.2590 -18.2590 -9.9154 -9.9154 -5.5491 -5.5491 -5.0713 -5.0713 -3.8149 -3.8149 3.0070 3.0070 4.4807 4.4807 7.8658 7.8658 8.8010 8.8010 k =-0.0104 0.0069 0.5999 ( 1654 PWs) bands (ev): -18.2589 -18.2589 -9.9155 -9.9155 -5.5494 -5.5493 -5.0709 -5.0709 -3.8158 -3.8157 3.0084 3.0084 4.4806 4.4806 7.8652 7.8652 8.7967 8.7967 k =-0.0208 0.0138 0.5999 ( 1648 PWs) bands (ev): -18.2587 -18.2587 -9.9156 -9.9156 -5.5500 -5.5499 -5.0699 -5.0699 -3.8183 -3.8181 3.0125 3.0126 4.4804 4.4804 7.8632 7.8632 8.7839 8.7839 k =-0.0312 0.0207 0.5999 ( 1648 PWs) bands (ev): -18.2582 -18.2582 -9.9158 -9.9158 -5.5512 -5.5510 -5.0682 -5.0682 -3.8226 -3.8223 3.0193 3.0195 4.4802 4.4802 7.8600 7.8600 8.7627 8.7628 k =-0.0417 0.0276 0.5999 ( 1652 PWs) bands (ev): -18.2577 -18.2576 -9.9161 -9.9161 -5.5527 -5.5524 -5.0658 -5.0658 -3.8285 -3.8281 3.0288 3.0291 4.4798 4.4798 7.8555 7.8555 8.7336 8.7337 k =-0.0521 0.0345 0.5999 ( 1652 PWs) bands (ev): -18.2569 -18.2569 -9.9165 -9.9165 -5.5546 -5.5543 -5.0628 -5.0628 -3.8360 -3.8356 3.0410 3.0413 4.4793 4.4793 7.8496 7.8496 8.6974 8.6974 k =-0.0625 0.0414 0.5999 ( 1648 PWs) bands (ev): -18.2560 -18.2560 -9.9169 -9.9169 -5.5569 -5.5566 -5.0591 -5.0591 -3.8452 -3.8446 3.0559 3.0563 4.4787 4.4787 7.8426 7.8426 8.6547 8.6548 k =-0.0729 0.0483 0.5999 ( 1650 PWs) bands (ev): -18.2549 -18.2549 -9.9175 -9.9175 -5.5596 -5.5592 -5.0547 -5.0547 -3.8560 -3.8554 3.0734 3.0738 4.4780 4.4780 7.8342 7.8342 8.6067 8.6067 k =-0.0833 0.0552 0.5999 ( 1654 PWs) bands (ev): -18.2537 -18.2537 -9.9181 -9.9181 -5.5627 -5.5621 -5.0498 -5.0498 -3.8683 -3.8676 3.0934 3.0938 4.4773 4.4773 7.8246 7.8246 8.5544 8.5544 k =-0.0938 0.0621 0.5999 ( 1654 PWs) bands (ev): -18.2523 -18.2523 -9.9188 -9.9187 -5.5660 -5.5654 -5.0442 -5.0442 -3.8822 -3.8814 3.1158 3.1164 4.4764 4.4764 7.8138 7.8138 8.4989 8.4989 k =-0.1042 0.0690 0.5999 ( 1658 PWs) bands (ev): -18.2508 -18.2508 -9.9195 -9.9195 -5.5696 -5.5690 -5.0380 -5.0380 -3.8976 -3.8967 3.1407 3.1413 4.4755 4.4755 7.8017 7.8017 8.4411 8.4411 k =-0.1146 0.0759 0.5999 ( 1658 PWs) bands (ev): -18.2491 -18.2491 -9.9203 -9.9202 -5.5735 -5.5728 -5.0313 -5.0313 -3.9144 -3.9134 3.1680 3.1686 4.4746 4.4746 7.7884 7.7884 8.3820 8.3820 k =-0.1250 0.0829 0.5999 ( 1658 PWs) bands (ev): -18.2473 -18.2473 -9.9211 -9.9210 -5.5776 -5.5768 -5.0240 -5.0240 -3.9326 -3.9316 3.1975 3.1981 4.4736 4.4736 7.7740 7.7740 8.3222 8.3223 k =-0.1354 0.0898 0.5999 ( 1658 PWs) bands (ev): -18.2454 -18.2454 -9.9219 -9.9219 -5.5818 -5.5810 -5.0162 -5.0162 -3.9521 -3.9510 3.2291 3.2298 4.4726 4.4726 7.7584 7.7584 8.2626 8.2626 k =-0.1458 0.0967 0.5999 ( 1660 PWs) bands (ev): -18.2434 -18.2434 -9.9228 -9.9228 -5.5862 -5.5854 -5.0080 -5.0080 -3.9729 -3.9718 3.2628 3.2635 4.4715 4.4715 7.7417 7.7417 8.2034 8.2035 k =-0.1562 0.1036 0.5999 ( 1660 PWs) bands (ev): -18.2413 -18.2413 -9.9237 -9.9237 -5.5907 -5.5898 -4.9992 -4.9992 -3.9950 -3.9938 3.2984 3.2992 4.4704 4.4704 7.7239 7.7239 8.1452 8.1453 k =-0.1667 0.1105 0.5999 ( 1660 PWs) bands (ev): -18.2391 -18.2391 -9.9246 -9.9246 -5.5953 -5.5943 -4.9901 -4.9901 -4.0182 -4.0169 3.3358 3.3367 4.4693 4.4693 7.7051 7.7051 8.0883 8.0885 k =-0.1771 0.1174 0.5999 ( 1664 PWs) bands (ev): -18.2368 -18.2368 -9.9256 -9.9256 -5.5999 -5.5988 -4.9806 -4.9806 -4.0424 -4.0411 3.3749 3.3758 4.4683 4.4683 7.6852 7.6852 8.0330 8.0331 k =-0.1875 0.1243 0.5999 ( 1676 PWs) bands (ev): -18.2344 -18.2344 -9.9266 -9.9266 -5.6044 -5.6033 -4.9707 -4.9707 -4.0677 -4.0663 3.4156 3.4165 4.4672 4.4672 7.6644 7.6644 7.9793 7.9795 k =-0.1979 0.1312 0.5999 ( 1674 PWs) bands (ev): -18.2320 -18.2320 -9.9275 -9.9275 -5.6089 -5.6077 -4.9605 -4.9605 -4.0938 -4.0924 3.4577 3.4587 4.4662 4.4662 7.6427 7.6427 7.9277 7.9279 k =-0.2083 0.1381 0.5999 ( 1678 PWs) bands (ev): -18.2295 -18.2295 -9.9285 -9.9284 -5.6132 -5.6121 -4.9501 -4.9501 -4.1208 -4.1193 3.5011 3.5021 4.4652 4.4652 7.6202 7.6202 7.8780 7.8782 k =-0.2188 0.1450 0.5999 ( 1682 PWs) bands (ev): -18.2269 -18.2269 -9.9294 -9.9293 -5.6174 -5.6162 -4.9394 -4.9394 -4.1484 -4.1469 3.5456 3.5466 4.4643 4.4643 7.5969 7.5969 7.8304 7.8306 k =-0.2292 0.1519 0.5999 ( 1678 PWs) bands (ev): -18.2243 -18.2243 -9.9303 -9.9302 -5.6214 -5.6202 -4.9286 -4.9285 -4.1767 -4.1751 3.5910 3.5921 4.4635 4.4635 7.5729 7.5729 7.7850 7.7853 k =-0.2396 0.1588 0.5999 ( 1682 PWs) bands (ev): -18.2217 -18.2217 -9.9312 -9.9311 -5.6252 -5.6240 -4.9176 -4.9175 -4.2055 -4.2039 3.6373 3.6383 4.4627 4.4627 7.5483 7.5483 7.7417 7.7420 k =-0.2500 0.1657 0.5999 ( 1682 PWs) bands (ev): -18.2191 -18.2191 -9.9320 -9.9319 -5.6287 -5.6275 -4.9065 -4.9065 -4.2347 -4.2331 3.6841 3.6852 4.4621 4.4621 7.5231 7.5231 7.7007 7.7010 k =-0.2604 0.1726 0.5999 ( 1682 PWs) bands (ev): -18.2165 -18.2165 -9.9328 -9.9327 -5.6320 -5.6307 -4.8953 -4.8953 -4.2642 -4.2626 3.7314 3.7325 4.4615 4.4615 7.4975 7.4975 7.6617 7.6621 k =-0.2708 0.1795 0.5999 ( 1678 PWs) bands (ev): -18.2139 -18.2139 -9.9335 -9.9335 -5.6349 -5.6336 -4.8842 -4.8842 -4.2939 -4.2923 3.7790 3.7801 4.4610 4.4610 7.4716 7.4716 7.6250 7.6253 k =-0.2812 0.1864 0.5999 ( 1674 PWs) bands (ev): -18.2113 -18.2113 -9.9342 -9.9342 -5.6375 -5.6362 -4.8731 -4.8731 -4.3237 -4.3220 3.8266 3.8277 4.4607 4.4607 7.4454 7.4454 7.5904 7.5907 k =-0.2917 0.1933 0.5999 ( 1666 PWs) bands (ev): -18.2087 -18.2087 -9.9349 -9.9348 -5.6397 -5.6384 -4.8621 -4.8621 -4.3533 -4.3517 3.8740 3.8751 4.4604 4.4604 7.4191 7.4191 7.5578 7.5581 k =-0.3021 0.2002 0.5999 ( 1674 PWs) bands (ev): -18.2062 -18.2062 -9.9355 -9.9355 -5.6416 -5.6402 -4.8513 -4.8513 -4.3828 -4.3812 3.9210 3.9221 4.4602 4.4603 7.3929 7.3929 7.5273 7.5276 k =-0.3125 0.2071 0.5999 ( 1672 PWs) bands (ev): -18.2037 -18.2037 -9.9361 -9.9361 -5.6431 -5.6417 -4.8407 -4.8406 -4.4121 -4.4104 3.9675 3.9686 4.4602 4.4602 7.3667 7.3667 7.4987 7.4990 k =-0.3229 0.2140 0.5999 ( 1672 PWs) bands (ev): -18.2013 -18.2013 -9.9367 -9.9366 -5.6442 -5.6429 -4.8303 -4.8303 -4.4408 -4.4392 4.0132 4.0142 4.4602 4.4602 7.3409 7.3409 7.4721 7.4724 k =-0.3333 0.2209 0.5999 ( 1672 PWs) bands (ev): -18.1990 -18.1990 -9.9371 -9.9371 -5.6449 -5.6436 -4.8202 -4.8202 -4.4690 -4.4674 4.0578 4.0589 4.4603 4.4603 7.3155 7.3155 7.4473 7.4477 k =-0.3438 0.2278 0.5999 ( 1670 PWs) bands (ev): -18.1968 -18.1968 -9.9376 -9.9376 -5.6453 -5.6440 -4.8104 -4.8104 -4.4965 -4.4949 4.1013 4.1023 4.4606 4.4606 7.2906 7.2906 7.4244 7.4247 k =-0.3542 0.2347 0.5999 ( 1662 PWs) bands (ev): -18.1946 -18.1946 -9.9380 -9.9379 -5.6453 -5.6440 -4.8010 -4.8010 -4.5231 -4.5216 4.1432 4.1442 4.4609 4.4609 7.2665 7.2665 7.4033 7.4036 k =-0.3646 0.2417 0.5999 ( 1666 PWs) bands (ev): -18.1926 -18.1926 -9.9384 -9.9383 -5.6450 -5.6438 -4.7921 -4.7921 -4.5487 -4.5473 4.1835 4.1844 4.4612 4.4612 7.2432 7.2432 7.3838 7.3841 k =-0.3750 0.2486 0.5999 ( 1662 PWs) bands (ev): -18.1907 -18.1907 -9.9387 -9.9386 -5.6445 -5.6433 -4.7836 -4.7836 -4.5732 -4.5718 4.2218 4.2227 4.4617 4.4617 7.2209 7.2209 7.3661 7.3664 k =-0.3854 0.2555 0.5999 ( 1662 PWs) bands (ev): -18.1889 -18.1889 -9.9390 -9.9389 -5.6436 -5.6425 -4.7757 -4.7757 -4.5964 -4.5951 4.2581 4.2589 4.4621 4.4621 7.1997 7.1997 7.3499 7.3502 k =-0.3958 0.2624 0.5999 ( 1658 PWs) bands (ev): -18.1872 -18.1872 -9.9392 -9.9392 -5.6426 -5.6415 -4.7683 -4.7683 -4.6182 -4.6170 4.2920 4.2928 4.4626 4.4626 7.1799 7.1799 7.3353 7.3356 k =-0.4062 0.2693 0.5999 ( 1658 PWs) bands (ev): -18.1857 -18.1857 -9.9394 -9.9394 -5.6413 -5.6403 -4.7615 -4.7615 -4.6384 -4.6373 4.3234 4.3241 4.4631 4.4632 7.1614 7.1614 7.3223 7.3225 k =-0.4167 0.2762 0.5999 ( 1656 PWs) bands (ev): -18.1843 -18.1843 -9.9396 -9.9396 -5.6400 -5.6391 -4.7553 -4.7553 -4.6570 -4.6559 4.3520 4.3526 4.4637 4.4637 7.1446 7.1446 7.3107 7.3110 k =-0.4271 0.2831 0.5999 ( 1652 PWs) bands (ev): -18.1830 -18.1830 -9.9397 -9.9397 -5.6387 -5.6378 -4.7498 -4.7498 -4.6737 -4.6727 4.3777 4.3783 4.4643 4.4643 7.1294 7.1294 7.3006 7.3008 k =-0.4375 0.2900 0.5999 ( 1648 PWs) bands (ev): -18.1819 -18.1819 -9.9398 -9.9398 -5.6373 -5.6366 -4.7451 -4.7450 -4.6884 -4.6876 4.4003 4.4008 4.4648 4.4649 7.1159 7.1159 7.2919 7.2921 k =-0.4479 0.2969 0.5999 ( 1644 PWs) bands (ev): -18.1810 -18.1810 -9.9399 -9.9399 -5.6360 -5.6354 -4.7410 -4.7409 -4.7010 -4.7003 4.4196 4.4200 4.4654 4.4655 7.1044 7.1044 7.2847 7.2848 k =-0.4583 0.3038 0.5999 ( 1640 PWs) bands (ev): -18.1802 -18.1802 -9.9400 -9.9400 -5.6349 -5.6344 -4.7378 -4.7377 -4.7113 -4.7108 4.4353 4.4357 4.4662 4.4662 7.0949 7.0949 7.2787 7.2789 k =-0.4688 0.3107 0.5999 ( 1638 PWs) bands (ev): -18.1796 -18.1796 -9.9401 -9.9401 -5.6339 -5.6335 -4.7356 -4.7355 -4.7191 -4.7188 4.4473 4.4476 4.4672 4.4672 7.0874 7.0874 7.2741 7.2742 k =-0.4792 0.3176 0.5999 ( 1634 PWs) bands (ev): -18.1792 -18.1792 -9.9401 -9.9401 -5.6332 -5.6329 -4.7346 -4.7344 -4.7241 -4.7240 4.4551 4.4553 4.4687 4.4688 7.0820 7.0820 7.2709 7.2709 k =-0.4896 0.3245 0.5999 ( 1626 PWs) bands (ev): -18.1789 -18.1789 -9.9401 -9.9401 -5.6327 -5.6325 -4.7348 -4.7347 -4.7263 -4.7263 4.4589 4.4590 4.4706 4.4706 7.0787 7.0787 7.2689 7.2690 k =-0.5000 0.3314 0.5999 ( 1628 PWs) bands (ev): -18.1789 -18.1789 -9.9402 -9.9402 -5.6325 -5.6325 -4.7351 -4.7351 -4.7268 -4.7268 4.4600 4.4600 4.4715 4.4715 7.0776 7.0776 7.2683 7.2683 k =-0.5000 0.3314 0.5999 ( 1628 PWs) bands (ev): -18.1789 -18.1789 -9.9402 -9.9402 -5.6325 -5.6325 -4.7351 -4.7351 -4.7268 -4.7268 4.4600 4.4600 4.4715 4.4715 7.0776 7.0776 7.2683 7.2683 k =-0.4926 0.3265 0.5910 ( 1626 PWs) bands (ev): -18.1789 -18.1789 -9.9401 -9.9401 -5.6327 -5.6325 -4.7347 -4.7346 -4.7264 -4.7264 4.4590 4.4591 4.4706 4.4706 7.0787 7.0787 7.2689 7.2690 k =-0.4853 0.3217 0.5822 ( 1632 PWs) bands (ev): -18.1792 -18.1792 -9.9401 -9.9401 -5.6332 -5.6329 -4.7336 -4.7333 -4.7252 -4.7252 4.4560 4.4562 4.4679 4.4679 7.0818 7.0818 7.2710 7.2711 k =-0.4779 0.3168 0.5734 ( 1636 PWs) bands (ev): -18.1796 -18.1796 -9.9401 -9.9401 -5.6339 -5.6335 -4.7316 -4.7311 -4.7231 -4.7231 4.4509 4.4512 4.4637 4.4637 7.0864 7.0864 7.2750 7.2751 k =-0.4706 0.3119 0.5646 ( 1642 PWs) bands (ev): -18.1802 -18.1802 -9.9400 -9.9400 -5.6350 -5.6344 -4.7288 -4.7282 -4.7202 -4.7202 4.4433 4.4437 4.4582 4.4583 7.0918 7.0919 7.2814 7.2816 k =-0.4632 0.3070 0.5558 ( 1646 PWs) bands (ev): -18.1810 -18.1810 -9.9400 -9.9400 -5.6362 -5.6356 -4.7252 -4.7244 -4.7165 -4.7165 4.4333 4.4338 4.4518 4.4519 7.0972 7.0972 7.2912 7.2914 k =-0.4559 0.3022 0.5469 ( 1650 PWs) bands (ev): -18.1819 -18.1819 -9.9399 -9.9399 -5.6378 -5.6370 -4.7208 -4.7199 -4.7120 -4.7119 4.4208 4.4214 4.4443 4.4444 7.1013 7.1014 7.3053 7.3055 k =-0.4485 0.2973 0.5381 ( 1658 PWs) bands (ev): -18.1831 -18.1831 -9.9398 -9.9398 -5.6395 -5.6386 -4.7157 -4.7146 -4.7067 -4.7066 4.4061 4.4068 4.4358 4.4359 7.1034 7.1035 7.3243 7.3246 k =-0.4412 0.2924 0.5293 ( 1662 PWs) bands (ev): -18.1843 -18.1843 -9.9397 -9.9397 -5.6414 -5.6404 -4.7098 -4.7085 -4.7005 -4.7004 4.3893 4.3901 4.4262 4.4263 7.1029 7.1030 7.3487 7.3491 k =-0.4338 0.2875 0.5205 ( 1666 PWs) bands (ev): -18.1858 -18.1858 -9.9396 -9.9396 -5.6434 -5.6423 -4.7032 -4.7017 -4.6936 -4.6934 4.3706 4.3714 4.4155 4.4156 7.0997 7.0997 7.3784 7.3788 k =-0.4265 0.2827 0.5116 ( 1670 PWs) bands (ev): -18.1874 -18.1874 -9.9395 -9.9395 -5.6455 -5.6443 -4.6958 -4.6942 -4.6858 -4.6856 4.3502 4.3510 4.4037 4.4038 7.0938 7.0938 7.4131 7.4134 k =-0.4191 0.2778 0.5028 ( 1670 PWs) bands (ev): -18.1892 -18.1892 -9.9394 -9.9394 -5.6478 -5.6465 -4.6877 -4.6859 -4.6773 -4.6770 4.3282 4.3291 4.3909 4.3910 7.0854 7.0855 7.4522 7.4526 k =-0.4118 0.2729 0.4940 ( 1670 PWs) bands (ev): -18.1911 -18.1911 -9.9393 -9.9392 -5.6500 -5.6486 -4.6790 -4.6771 -4.6679 -4.6676 4.3047 4.3056 4.3770 4.3771 7.0749 7.0749 7.4953 7.4957 k =-0.4044 0.2681 0.4852 ( 1670 PWs) bands (ev): -18.1932 -18.1932 -9.9391 -9.9391 -5.6523 -5.6508 -4.6696 -4.6675 -4.6578 -4.6574 4.2799 4.2809 4.3621 4.3622 7.0624 7.0624 7.5419 7.5423 k =-0.3971 0.2632 0.4764 ( 1664 PWs) bands (ev): -18.1954 -18.1954 -9.9390 -9.9389 -5.6546 -5.6530 -4.6596 -4.6574 -4.6469 -4.6465 4.2540 4.2551 4.3463 4.3463 7.0480 7.0480 7.5915 7.5919 k =-0.3897 0.2583 0.4675 ( 1668 PWs) bands (ev): -18.1978 -18.1978 -9.9389 -9.9388 -5.6568 -5.6551 -4.6490 -4.6466 -4.6353 -4.6349 4.2271 4.2282 4.3295 4.3296 7.0320 7.0320 7.6437 7.6441 k =-0.3824 0.2534 0.4587 ( 1666 PWs) bands (ev): -18.2003 -18.2003 -9.9388 -9.9387 -5.6588 -5.6571 -4.6377 -4.6353 -4.6230 -4.6226 4.1994 4.2005 4.3118 4.3119 7.0143 7.0143 7.6980 7.6984 k =-0.3750 0.2486 0.4499 ( 1666 PWs) bands (ev): -18.2030 -18.2030 -9.9387 -9.9386 -5.6608 -5.6590 -4.6259 -4.6234 -4.6100 -4.6096 4.1709 4.1721 4.2933 4.2934 6.9951 6.9951 7.7541 7.7545 k =-0.3676 0.2437 0.4411 ( 1662 PWs) bands (ev): -18.2059 -18.2058 -9.9386 -9.9385 -5.6626 -5.6607 -4.6135 -4.6109 -4.5963 -4.5959 4.1419 4.1431 4.2740 4.2740 6.9744 6.9745 7.8116 7.8120 k =-0.3603 0.2388 0.4323 ( 1666 PWs) bands (ev): -18.2088 -18.2088 -9.9385 -9.9385 -5.6642 -5.6622 -4.6006 -4.5979 -4.5820 -4.5816 4.1124 4.1136 4.2539 4.2540 6.9523 6.9524 7.8700 7.8704 k =-0.3529 0.2339 0.4234 ( 1664 PWs) bands (ev): -18.2119 -18.2119 -9.9385 -9.9384 -5.6655 -5.6635 -4.5871 -4.5844 -4.5671 -4.5667 4.0826 4.0839 4.2332 4.2332 6.9288 6.9289 7.9292 7.9295 k =-0.3456 0.2291 0.4146 ( 1664 PWs) bands (ev): -18.2151 -18.2151 -9.9384 -9.9384 -5.6666 -5.6646 -4.5731 -4.5704 -4.5516 -4.5512 4.0527 4.0540 4.2118 4.2118 6.9040 6.9041 7.9886 7.9890 k =-0.3382 0.2242 0.4058 ( 1664 PWs) bands (ev): -18.2185 -18.2184 -9.9384 -9.9384 -5.6674 -5.6653 -4.5586 -4.5559 -4.5356 -4.5353 4.0226 4.0239 4.1898 4.1899 6.8777 6.8779 8.0482 8.0485 k =-0.3309 0.2193 0.3970 ( 1660 PWs) bands (ev): -18.2219 -18.2219 -9.9384 -9.9384 -5.6679 -5.6658 -4.5437 -4.5409 -4.5191 -4.5188 3.9927 3.9940 4.1673 4.1674 6.8502 6.8503 8.1075 8.1078 k =-0.3235 0.2144 0.3881 ( 1662 PWs) bands (ev): -18.2255 -18.2254 -9.9385 -9.9384 -5.6680 -5.6659 -4.5283 -4.5254 -4.5022 -4.5018 3.9628 3.9642 4.1443 4.1444 6.8212 6.8215 8.1663 8.1666 k =-0.3162 0.2096 0.3793 ( 1662 PWs) bands (ev): -18.2291 -18.2291 -9.9385 -9.9385 -5.6678 -5.6657 -4.5124 -4.5096 -4.4848 -4.4844 3.9332 3.9346 4.1209 4.1210 6.7910 6.7913 8.2246 8.2249 k =-0.3088 0.2047 0.3705 ( 1662 PWs) bands (ev): -18.2329 -18.2329 -9.9386 -9.9386 -5.6673 -5.6652 -4.4962 -4.4933 -4.4670 -4.4667 3.9039 3.9053 4.0972 4.0972 6.7595 6.7598 8.2821 8.2823 k =-0.3015 0.1998 0.3617 ( 1662 PWs) bands (ev): -18.2367 -18.2367 -9.9387 -9.9387 -5.6664 -5.6642 -4.4796 -4.4767 -4.4489 -4.4485 3.8750 3.8764 4.0731 4.0731 6.7267 6.7270 8.3387 8.3389 k =-0.2941 0.1949 0.3529 ( 1666 PWs) bands (ev): -18.2407 -18.2407 -9.9389 -9.9388 -5.6651 -5.6629 -4.4626 -4.4596 -4.4304 -4.4301 3.8467 3.8481 4.0488 4.0488 6.6926 6.6929 8.3943 8.3945 k =-0.2868 0.1901 0.3440 ( 1662 PWs) bands (ev): -18.2447 -18.2447 -9.9390 -9.9390 -5.6634 -5.6613 -4.4452 -4.4423 -4.4116 -4.4113 3.8189 3.8203 4.0243 4.0243 6.6573 6.6576 8.4489 8.4491 k =-0.2794 0.1852 0.3352 ( 1658 PWs) bands (ev): -18.2488 -18.2487 -9.9392 -9.9391 -5.6614 -5.6592 -4.4275 -4.4246 -4.3926 -4.3924 3.7917 3.7932 3.9997 3.9997 6.6207 6.6211 8.5025 8.5026 k =-0.2721 0.1803 0.3264 ( 1659 PWs) bands (ev): -18.2529 -18.2529 -9.9394 -9.9394 -5.6589 -5.6568 -4.4096 -4.4067 -4.3735 -4.3732 3.7653 3.7667 3.9749 3.9750 6.5829 6.5833 8.5551 8.5553 k =-0.2647 0.1755 0.3176 ( 1667 PWs) bands (ev): -18.2571 -18.2571 -9.9397 -9.9396 -5.6561 -5.6540 -4.3914 -4.3885 -4.3541 -4.3539 3.7396 3.7410 3.9502 3.9502 6.5440 6.5444 8.6068 8.6069 k =-0.2574 0.1706 0.3088 ( 1663 PWs) bands (ev): -18.2613 -18.2613 -9.9399 -9.9399 -5.6530 -5.6509 -4.3729 -4.3700 -4.3347 -4.3344 3.7147 3.7161 3.9254 3.9255 6.5039 6.5044 8.6577 8.6578 k =-0.2500 0.1657 0.2999 ( 1655 PWs) bands (ev): -18.2656 -18.2656 -9.9402 -9.9401 -5.6495 -5.6474 -4.3542 -4.3513 -4.3151 -4.3149 3.6907 3.6922 3.9008 3.9008 6.4628 6.4633 8.7078 8.7079 k =-0.2426 0.1608 0.2911 ( 1655 PWs) bands (ev): -18.2699 -18.2698 -9.9405 -9.9404 -5.6456 -5.6435 -4.3353 -4.3325 -4.2955 -4.2953 3.6676 3.6691 3.8762 3.8763 6.4207 6.4211 8.7572 8.7573 k =-0.2353 0.1560 0.2823 ( 1651 PWs) bands (ev): -18.2742 -18.2741 -9.9408 -9.9407 -5.6415 -5.6394 -4.3163 -4.3135 -4.2760 -4.2757 3.6455 3.6469 3.8519 3.8519 6.3776 6.3780 8.8061 8.8061 k =-0.2279 0.1511 0.2735 ( 1651 PWs) bands (ev): -18.2785 -18.2785 -9.9411 -9.9411 -5.6370 -5.6350 -4.2972 -4.2944 -4.2565 -4.2562 3.6243 3.6257 3.8278 3.8278 6.3336 6.3341 8.8544 8.8544 k =-0.2206 0.1462 0.2646 ( 1647 PWs) bands (ev): -18.2828 -18.2828 -9.9414 -9.9414 -5.6323 -5.6303 -4.2779 -4.2752 -4.2370 -4.2368 3.6041 3.6055 3.8039 3.8040 6.2888 6.2893 8.9024 8.9024 k =-0.2132 0.1413 0.2558 ( 1647 PWs) bands (ev): -18.2871 -18.2870 -9.9418 -9.9417 -5.6273 -5.6253 -4.2587 -4.2559 -4.2177 -4.2175 3.5849 3.5863 3.7804 3.7804 6.2433 6.2438 8.9500 8.9500 k =-0.2059 0.1365 0.2470 ( 1653 PWs) bands (ev): -18.2913 -18.2913 -9.9422 -9.9421 -5.6221 -5.6202 -4.2394 -4.2367 -4.1986 -4.1984 3.5667 3.5681 3.7572 3.7573 6.1972 6.1977 8.9974 8.9974 k =-0.1985 0.1316 0.2382 ( 1653 PWs) bands (ev): -18.2956 -18.2955 -9.9426 -9.9425 -5.6167 -5.6148 -4.2201 -4.2175 -4.1797 -4.1795 3.5496 3.5510 3.7345 3.7345 6.1506 6.1511 9.0445 9.0445 k =-0.1912 0.1267 0.2294 ( 1657 PWs) bands (ev): -18.2998 -18.2997 -9.9429 -9.9429 -5.6112 -5.6093 -4.2010 -4.1984 -4.1611 -4.1609 3.5335 3.5349 3.7122 3.7122 6.1036 6.1041 9.0915 9.0915 k =-0.1838 0.1218 0.2205 ( 1657 PWs) bands (ev): -18.3039 -18.3039 -9.9433 -9.9433 -5.6055 -5.6036 -4.1819 -4.1794 -4.1428 -4.1425 3.5185 3.5198 3.6904 3.6904 6.0564 6.0569 9.1383 9.1384 k =-0.1765 0.1170 0.2117 ( 1661 PWs) bands (ev): -18.3080 -18.3079 -9.9437 -9.9437 -5.5997 -5.5979 -4.1630 -4.1605 -4.1248 -4.1245 3.5045 3.5058 3.6691 3.6692 6.0091 6.0096 9.1850 9.1850 k =-0.1691 0.1121 0.2029 ( 1657 PWs) bands (ev): -18.3119 -18.3119 -9.9441 -9.9440 -5.5938 -5.5921 -4.1443 -4.1419 -4.1072 -4.1069 3.4915 3.4928 3.6485 3.6485 5.9618 5.9623 9.2314 9.2315 k =-0.1618 0.1072 0.1941 ( 1657 PWs) bands (ev): -18.3159 -18.3158 -9.9444 -9.9444 -5.5879 -5.5862 -4.1259 -4.1235 -4.0900 -4.0898 3.4796 3.4808 3.6284 3.6284 5.9147 5.9152 9.2776 9.2776 k =-0.1544 0.1023 0.1853 ( 1645 PWs) bands (ev): -18.3197 -18.3196 -9.9447 -9.9447 -5.5819 -5.5803 -4.1078 -4.1054 -4.0732 -4.0730 3.4686 3.4699 3.6090 3.6090 5.8680 5.8685 9.3235 9.3235 k =-0.1471 0.0975 0.1764 ( 1637 PWs) bands (ev): -18.3234 -18.3234 -9.9451 -9.9450 -5.5760 -5.5745 -4.0900 -4.0877 -4.0570 -4.0568 3.4586 3.4598 3.5903 3.5903 5.8217 5.8222 9.3689 9.3689 k =-0.1397 0.0926 0.1676 ( 1637 PWs) bands (ev): -18.3270 -18.3269 -9.9454 -9.9454 -5.5702 -5.5687 -4.0726 -4.0704 -4.0413 -4.0411 3.4496 3.4507 3.5722 3.5723 5.7762 5.7767 9.4137 9.4137 k =-0.1324 0.0877 0.1588 ( 1633 PWs) bands (ev): -18.3304 -18.3304 -9.9457 -9.9457 -5.5644 -5.5630 -4.0557 -4.0536 -4.0262 -4.0259 3.4414 3.4426 3.5550 3.5550 5.7315 5.7320 9.4578 9.4578 k =-0.1250 0.0829 0.1500 ( 1633 PWs) bands (ev): -18.3338 -18.3338 -9.9461 -9.9460 -5.5588 -5.5574 -4.0393 -4.0373 -4.0117 -4.0114 3.4341 3.4352 3.5385 3.5385 5.6878 5.6883 9.5009 9.5010 k =-0.1176 0.0780 0.1411 ( 1637 PWs) bands (ev): -18.3370 -18.3370 -9.9464 -9.9464 -5.5533 -5.5520 -4.0235 -4.0216 -3.9978 -3.9975 3.4277 3.4287 3.5228 3.5228 5.6454 5.6458 9.5431 9.5431 k =-0.1103 0.0731 0.1323 ( 1637 PWs) bands (ev): -18.3400 -18.3400 -9.9467 -9.9467 -5.5480 -5.5467 -4.0083 -4.0065 -3.9845 -3.9843 3.4220 3.4230 3.5079 3.5079 5.6044 5.6048 9.5839 9.5840 k =-0.1029 0.0682 0.1235 ( 1637 PWs) bands (ev): -18.3429 -18.3429 -9.9470 -9.9469 -5.5428 -5.5417 -3.9939 -3.9921 -3.9719 -3.9717 3.4170 3.4180 3.4939 3.4939 5.5649 5.5653 9.6233 9.6234 k =-0.0956 0.0634 0.1147 ( 1637 PWs) bands (ev): -18.3457 -18.3457 -9.9472 -9.9472 -5.5380 -5.5369 -3.9801 -3.9785 -3.9601 -3.9598 3.4127 3.4136 3.4807 3.4808 5.5272 5.5276 9.6610 9.6611 k =-0.0882 0.0585 0.1059 ( 1637 PWs) bands (ev): -18.3482 -18.3482 -9.9475 -9.9475 -5.5333 -5.5323 -3.9672 -3.9656 -3.9490 -3.9487 3.4091 3.4099 3.4685 3.4685 5.4914 5.4918 9.6969 9.6970 k =-0.0809 0.0536 0.0970 ( 1641 PWs) bands (ev): -18.3506 -18.3506 -9.9478 -9.9477 -5.5290 -5.5280 -3.9551 -3.9537 -3.9386 -3.9383 3.4059 3.4068 3.4572 3.4572 5.4578 5.4581 9.7307 9.7307 k =-0.0735 0.0487 0.0882 ( 1641 PWs) bands (ev): -18.3528 -18.3528 -9.9480 -9.9480 -5.5249 -5.5241 -3.9440 -3.9426 -3.9290 -3.9287 3.4033 3.4041 3.4468 3.4469 5.4264 5.4268 9.7622 9.7622 k =-0.0662 0.0439 0.0794 ( 1643 PWs) bands (ev): -18.3548 -18.3548 -9.9482 -9.9481 -5.5212 -5.5204 -3.9338 -3.9326 -3.9201 -3.9199 3.4012 3.4019 3.4374 3.4375 5.3975 5.3978 9.7912 9.7912 k =-0.0588 0.0390 0.0706 ( 1639 PWs) bands (ev): -18.3566 -18.3566 -9.9483 -9.9483 -5.5178 -5.5171 -3.9246 -3.9235 -3.9121 -3.9119 3.3994 3.4001 3.4290 3.4291 5.3712 5.3715 9.8176 9.8177 k =-0.0515 0.0341 0.0618 ( 1637 PWs) bands (ev): -18.3583 -18.3583 -9.9485 -9.9485 -5.5147 -5.5141 -3.9164 -3.9155 -3.9049 -3.9047 3.3979 3.3985 3.4216 3.4217 5.3476 5.3478 9.8413 9.8413 k =-0.0441 0.0292 0.0529 ( 1633 PWs) bands (ev): -18.3597 -18.3597 -9.9486 -9.9486 -5.5121 -5.5115 -3.9094 -3.9086 -3.8985 -3.8984 3.3967 3.3972 3.4154 3.4154 5.3269 5.3271 9.8620 9.8620 k =-0.0368 0.0244 0.0441 ( 1629 PWs) bands (ev): -18.3608 -18.3608 -9.9487 -9.9487 -5.5098 -5.5093 -3.9034 -3.9028 -3.8930 -3.8929 3.3955 3.3960 3.4102 3.4103 5.3091 5.3093 9.8797 9.8797 k =-0.0294 0.0195 0.0353 ( 1625 PWs) bands (ev): -18.3618 -18.3618 -9.9488 -9.9488 -5.5079 -5.5075 -3.8985 -3.8980 -3.8884 -3.8883 3.3944 3.3948 3.4062 3.4063 5.2944 5.2946 9.8943 9.8943 k =-0.0221 0.0146 0.0265 ( 1625 PWs) bands (ev): -18.3626 -18.3626 -9.9488 -9.9488 -5.5064 -5.5061 -3.8947 -3.8944 -3.8848 -3.8847 3.3933 3.3936 3.4034 3.4034 5.2830 5.2831 9.9057 9.9057 k =-0.0147 0.0097 0.0176 ( 1625 PWs) bands (ev): -18.3631 -18.3631 -9.9489 -9.9489 -5.5053 -5.5051 -3.8920 -3.8918 -3.8821 -3.8821 3.3923 3.3925 3.4016 3.4016 5.2747 5.2748 9.9139 9.9139 k =-0.0074 0.0049 0.0088 ( 1617 PWs) bands (ev): -18.3634 -18.3634 -9.9489 -9.9489 -5.5046 -5.5045 -3.8904 -3.8902 -3.8806 -3.8806 3.3917 3.3917 3.4007 3.4007 5.2697 5.2698 9.9188 9.9188 k = 0.0000 0.0000 0.0000 ( 1617 PWs) bands (ev): -18.3635 -18.3635 -9.9489 -9.9489 -5.5043 -5.5043 -3.8898 -3.8898 -3.8800 -3.8800 3.3914 3.3914 3.4005 3.4005 5.2681 5.2681 9.9205 9.9205 k = 0.0000 0.0000 0.0000 ( 1617 PWs) bands (ev): -18.3635 -18.3635 -9.9489 -9.9489 -5.5043 -5.5043 -3.8898 -3.8898 -3.8800 -3.8800 3.3914 3.3914 3.4005 3.4005 5.2681 5.2681 9.9205 9.9205 k = 0.0069 0.0104-0.0000 ( 1617 PWs) bands (ev): -18.3634 -18.3634 -9.9501 -9.9501 -5.5024 -5.5024 -3.8900 -3.8900 -3.8802 -3.8802 3.3905 3.3905 3.3996 3.3996 5.2687 5.2687 9.9167 9.9167 k = 0.0138 0.0208-0.0000 ( 1621 PWs) bands (ev): -18.3629 -18.3629 -9.9536 -9.9536 -5.4965 -5.4965 -3.8906 -3.8906 -3.8809 -3.8809 3.3879 3.3879 3.3969 3.3969 5.2705 5.2705 9.9054 9.9054 k = 0.0207 0.0313-0.0000 ( 1621 PWs) bands (ev): -18.3620 -18.3620 -9.9595 -9.9595 -5.4867 -5.4867 -3.8916 -3.8916 -3.8819 -3.8819 3.3836 3.3836 3.3927 3.3927 5.2735 5.2735 9.8868 9.8868 k = 0.0276 0.0417-0.0000 ( 1621 PWs) bands (ev): -18.3608 -18.3608 -9.9676 -9.9676 -5.4731 -5.4731 -3.8931 -3.8931 -3.8834 -3.8834 3.3777 3.3777 3.3867 3.3867 5.2777 5.2777 9.8612 9.8612 k = 0.0345 0.0521-0.0000 ( 1621 PWs) bands (ev): -18.3593 -18.3593 -9.9779 -9.9779 -5.4559 -5.4559 -3.8950 -3.8950 -3.8852 -3.8852 3.3703 3.3703 3.3792 3.3792 5.2830 5.2830 9.8289 9.8289 k = 0.0414 0.0625-0.0000 ( 1621 PWs) bands (ev): -18.3574 -18.3574 -9.9902 -9.9902 -5.4351 -5.4351 -3.8973 -3.8973 -3.8876 -3.8876 3.3614 3.3614 3.3703 3.3703 5.2894 5.2894 9.7906 9.7906 k = 0.0483 0.0729-0.0000 ( 1625 PWs) bands (ev): -18.3552 -18.3552 -10.0044 -10.0044 -5.4110 -5.4110 -3.9001 -3.9001 -3.8903 -3.8903 3.3512 3.3512 3.3601 3.3601 5.2969 5.2969 9.7467 9.7467 k = 0.0553 0.0834-0.0000 ( 1625 PWs) bands (ev): -18.3527 -18.3527 -10.0204 -10.0204 -5.3838 -5.3838 -3.9033 -3.9033 -3.8936 -3.8936 3.3398 3.3398 3.3487 3.3487 5.3053 5.3053 9.6980 9.6980 k = 0.0622 0.0938-0.0000 ( 1629 PWs) bands (ev): -18.3499 -18.3499 -10.0380 -10.0380 -5.3537 -5.3537 -3.9070 -3.9070 -3.8973 -3.8973 3.3274 3.3274 3.3362 3.3362 5.3145 5.3145 9.6451 9.6451 k = 0.0691 0.1042-0.0000 ( 1641 PWs) bands (ev): -18.3469 -18.3469 -10.0571 -10.0571 -5.3209 -5.3209 -3.9112 -3.9112 -3.9015 -3.9015 3.3141 3.3141 3.3229 3.3229 5.3246 5.3246 9.5887 9.5887 k = 0.0760 0.1146-0.0000 ( 1641 PWs) bands (ev): -18.3435 -18.3435 -10.0773 -10.0773 -5.2858 -5.2858 -3.9159 -3.9159 -3.9062 -3.9062 3.3002 3.3002 3.3090 3.3090 5.3353 5.3353 9.5298 9.5298 k = 0.0829 0.1250-0.0000 ( 1641 PWs) bands (ev): -18.3399 -18.3399 -10.0987 -10.0987 -5.2486 -5.2486 -3.9211 -3.9211 -3.9114 -3.9114 3.2858 3.2858 3.2945 3.2945 5.3467 5.3467 9.4692 9.4692 k = 0.0898 0.1355-0.0000 ( 1641 PWs) bands (ev): -18.3360 -18.3360 -10.1208 -10.1208 -5.2096 -5.2096 -3.9269 -3.9269 -3.9172 -3.9172 3.2711 3.2711 3.2798 3.2798 5.3585 5.3585 9.4075 9.4075 k = 0.0967 0.1459-0.0000 ( 1641 PWs) bands (ev): -18.3319 -18.3319 -10.1437 -10.1437 -5.1690 -5.1690 -3.9332 -3.9332 -3.9235 -3.9235 3.2563 3.2563 3.2650 3.2650 5.3707 5.3707 9.3455 9.3455 k = 0.1036 0.1563-0.0000 ( 1653 PWs) bands (ev): -18.3276 -18.3276 -10.1670 -10.1670 -5.1274 -5.1274 -3.9400 -3.9400 -3.9304 -3.9304 3.2416 3.2416 3.2503 3.2503 5.3830 5.3830 9.2842 9.2842 k = 0.1105 0.1667-0.0000 ( 1653 PWs) bands (ev): -18.3231 -18.3231 -10.1907 -10.1907 -5.0848 -5.0848 -3.9475 -3.9475 -3.9379 -3.9379 3.2273 3.2273 3.2359 3.2359 5.3955 5.3955 9.2242 9.2242 k = 0.1174 0.1771-0.0000 ( 1661 PWs) bands (ev): -18.3184 -18.3184 -10.2144 -10.2144 -5.0416 -5.0416 -3.9556 -3.9556 -3.9459 -3.9459 3.2134 3.2134 3.2220 3.2220 5.4080 5.4080 9.1662 9.1662 k = 0.1243 0.1876-0.0000 ( 1661 PWs) bands (ev): -18.3136 -18.3136 -10.2381 -10.2381 -4.9982 -4.9982 -3.9642 -3.9642 -3.9546 -3.9546 3.2002 3.2002 3.2088 3.2088 5.4203 5.4203 9.1111 9.1111 k = 0.1312 0.1980-0.0000 ( 1661 PWs) bands (ev): -18.3086 -18.3086 -10.2615 -10.2615 -4.9549 -4.9549 -3.9735 -3.9735 -3.9639 -3.9639 3.1879 3.1879 3.1965 3.1965 5.4323 5.4323 9.0596 9.0596 k = 0.1381 0.2084-0.0000 ( 1653 PWs) bands (ev): -18.3036 -18.3036 -10.2845 -10.2845 -4.9120 -4.9120 -3.9835 -3.9835 -3.9739 -3.9739 3.1767 3.1767 3.1852 3.1852 5.4440 5.4440 9.0122 9.0122 k = 0.1450 0.2188-0.0000 ( 1661 PWs) bands (ev): -18.2984 -18.2984 -10.3071 -10.3071 -4.8698 -4.8698 -3.9940 -3.9940 -3.9845 -3.9845 3.1666 3.1666 3.1751 3.1751 5.4552 5.4552 8.9694 8.9694 k = 0.1519 0.2292-0.0000 ( 1661 PWs) bands (ev): -18.2931 -18.2931 -10.3289 -10.3289 -4.8286 -4.8286 -4.0053 -4.0053 -3.9958 -3.9958 3.1580 3.1580 3.1665 3.1665 5.4660 5.4660 8.9321 8.9321 k = 0.1589 0.2397-0.0000 ( 1657 PWs) bands (ev): -18.2878 -18.2878 -10.3498 -10.3498 -4.7888 -4.7888 -4.0171 -4.0171 -4.0076 -4.0076 3.1509 3.1509 3.1593 3.1593 5.4763 5.4763 8.9005 8.9005 k = 0.1658 0.2501-0.0000 ( 1657 PWs) bands (ev): -18.2825 -18.2825 -10.3698 -10.3698 -4.7505 -4.7505 -4.0297 -4.0297 -4.0202 -4.0202 3.1454 3.1454 3.1539 3.1539 5.4861 5.4861 8.8751 8.8751 k = 0.1727 0.2605-0.0000 ( 1649 PWs) bands (ev): -18.2771 -18.2771 -10.3887 -10.3887 -4.7142 -4.7142 -4.0428 -4.0428 -4.0334 -4.0334 3.1417 3.1417 3.1502 3.1502 5.4955 5.4955 8.8564 8.8564 k = 0.1796 0.2709-0.0000 ( 1657 PWs) bands (ev): -18.2718 -18.2718 -10.4065 -10.4065 -4.6801 -4.6801 -4.0567 -4.0567 -4.0472 -4.0472 3.1400 3.1400 3.1484 3.1484 5.5046 5.5046 8.8444 8.8444 k = 0.1865 0.2814-0.0000 ( 1657 PWs) bands (ev): -18.2665 -18.2665 -10.4230 -10.4230 -4.6483 -4.6483 -4.0711 -4.0711 -4.0617 -4.0617 3.1402 3.1402 3.1486 3.1486 5.5136 5.5136 8.8395 8.8395 k = 0.1934 0.2918-0.0000 ( 1657 PWs) bands (ev): -18.2613 -18.2613 -10.4381 -10.4381 -4.6193 -4.6193 -4.0862 -4.0862 -4.0768 -4.0768 3.1425 3.1425 3.1509 3.1509 5.5227 5.5227 8.8418 8.8418 k = 0.2003 0.3022-0.0000 ( 1681 PWs) bands (ev): -18.2562 -18.2562 -10.4519 -10.4519 -4.5932 -4.5932 -4.1018 -4.1018 -4.0925 -4.0925 3.1469 3.1469 3.1553 3.1553 5.5320 5.5320 8.8513 8.8513 k = 0.2072 0.3126-0.0000 ( 1681 PWs) bands (ev): -18.2511 -18.2511 -10.4640 -10.4640 -4.5703 -4.5703 -4.1181 -4.1181 -4.1088 -4.1088 3.1535 3.1535 3.1620 3.1620 5.5419 5.5419 8.8681 8.8681 k = 0.2141 0.3230-0.0000 ( 1681 PWs) bands (ev): -18.2461 -18.2461 -10.4744 -10.4744 -4.5506 -4.5506 -4.1348 -4.1348 -4.1256 -4.1256 3.1625 3.1625 3.1709 3.1709 5.5526 5.5526 8.8921 8.8921 k = 0.2210 0.3335-0.0000 ( 1681 PWs) bands (ev): -18.2413 -18.2413 -10.4833 -10.4833 -4.5345 -4.5345 -4.1521 -4.1521 -4.1429 -4.1429 3.1737 3.1737 3.1822 3.1822 5.5645 5.5645 8.9232 8.9232 k = 0.2279 0.3439-0.0000 ( 1677 PWs) bands (ev): -18.2365 -18.2365 -10.4904 -10.4904 -4.5220 -4.5220 -4.1699 -4.1699 -4.1607 -4.1607 3.1873 3.1873 3.1958 3.1958 5.5778 5.5778 8.9613 8.9613 k = 0.2348 0.3543-0.0000 ( 1677 PWs) bands (ev): -18.2320 -18.2320 -10.4957 -10.4957 -4.5132 -4.5132 -4.1881 -4.1881 -4.1789 -4.1789 3.2031 3.2031 3.2117 3.2117 5.5929 5.5929 9.0061 9.0061 k = 0.2417 0.3647-0.0000 ( 1677 PWs) bands (ev): -18.2276 -18.2276 -10.4993 -10.4993 -4.5083 -4.5083 -4.2067 -4.2067 -4.1976 -4.1976 3.2214 3.2214 3.2300 3.2300 5.6100 5.6100 9.0575 9.0575 k = 0.2486 0.3751-0.0000 ( 1685 PWs) bands (ev): -18.2233 -18.2233 -10.5011 -10.5011 -4.5073 -4.5073 -4.2257 -4.2257 -4.2166 -4.2166 3.2419 3.2419 3.2505 3.2505 5.6295 5.6295 9.0813 9.0813 k = 0.2556 0.3856-0.0000 ( 1673 PWs) bands (ev): -18.2193 -18.2193 -10.5010 -10.5010 -4.5102 -4.5102 -4.2450 -4.2450 -4.2360 -4.2360 3.2647 3.2647 3.2734 3.2734 5.6515 5.6515 8.9728 8.9728 k = 0.2625 0.3960-0.0000 ( 1665 PWs) bands (ev): -18.2154 -18.2154 -10.4992 -10.4992 -4.5170 -4.5170 -4.2646 -4.2646 -4.2556 -4.2556 3.2898 3.2898 3.2985 3.2985 5.6763 5.6763 8.8673 8.8673 k = 0.2694 0.4064-0.0000 ( 1665 PWs) bands (ev): -18.2118 -18.2118 -10.4955 -10.4955 -4.5277 -4.5277 -4.2844 -4.2844 -4.2754 -4.2754 3.3170 3.3170 3.3258 3.3258 5.7040 5.7040 8.7648 8.7648 k = 0.2763 0.4168-0.0000 ( 1673 PWs) bands (ev): -18.2083 -18.2083 -10.4901 -10.4901 -4.5424 -4.5424 -4.3044 -4.3044 -4.2954 -4.2954 3.3464 3.3464 3.3552 3.3552 5.7348 5.7348 8.6653 8.6653 k = 0.2832 0.4272-0.0000 ( 1673 PWs) bands (ev): -18.2051 -18.2051 -10.4828 -10.4828 -4.5607 -4.5607 -4.3245 -4.3245 -4.3156 -4.3156 3.3778 3.3778 3.3867 3.3867 5.7687 5.7687 8.5689 8.5689 k = 0.2901 0.4377-0.0000 ( 1665 PWs) bands (ev): -18.2021 -18.2021 -10.4738 -10.4738 -4.5826 -4.5826 -4.3446 -4.3446 -4.3358 -4.3358 3.4112 3.4112 3.4202 3.4202 5.8059 5.8059 8.4754 8.4754 k = 0.2970 0.4481-0.0000 ( 1673 PWs) bands (ev): -18.1993 -18.1993 -10.4632 -10.4632 -4.6080 -4.6080 -4.3648 -4.3648 -4.3560 -4.3560 3.4464 3.4464 3.4555 3.4555 5.8462 5.8462 8.3850 8.3850 k = 0.3039 0.4585-0.0000 ( 1677 PWs) bands (ev): -18.1967 -18.1967 -10.4509 -10.4509 -4.6367 -4.6367 -4.3850 -4.3850 -4.3762 -4.3762 3.4834 3.4834 3.4926 3.4926 5.8897 5.8897 8.2976 8.2976 k = 0.3108 0.4689-0.0000 ( 1677 PWs) bands (ev): -18.1943 -18.1943 -10.4369 -10.4369 -4.6685 -4.6685 -4.4050 -4.4050 -4.3962 -4.3962 3.5220 3.5220 3.5313 3.5313 5.9363 5.9363 8.2132 8.2132 k = 0.3177 0.4793-0.0000 ( 1677 PWs) bands (ev): -18.1921 -18.1921 -10.4215 -10.4215 -4.7032 -4.7032 -4.4249 -4.4249 -4.4162 -4.4162 3.5622 3.5622 3.5715 3.5715 5.9858 5.9858 8.1318 8.1318 k = 0.3246 0.4898-0.0000 ( 1669 PWs) bands (ev): -18.1901 -18.1901 -10.4045 -10.4045 -4.7405 -4.7405 -4.4446 -4.4446 -4.4359 -4.4359 3.6037 3.6037 3.6131 3.6131 6.0382 6.0382 8.0535 8.0535 k = 0.3315 0.5002-0.0000 ( 1665 PWs) bands (ev): -18.1883 -18.1883 -10.3863 -10.3863 -4.7802 -4.7802 -4.4640 -4.4640 -4.4553 -4.4553 3.6463 3.6463 3.6558 3.6558 6.0932 6.0932 7.9782 7.9782 k = 0.3384 0.5106-0.0000 ( 1665 PWs) bands (ev): -18.1867 -18.1867 -10.3668 -10.3668 -4.8220 -4.8220 -4.4831 -4.4831 -4.4744 -4.4744 3.6901 3.6901 3.6997 3.6997 6.1505 6.1505 7.9059 7.9059 k = 0.3453 0.5210-0.0000 ( 1665 PWs) bands (ev): -18.1853 -18.1853 -10.3461 -10.3461 -4.8656 -4.8656 -4.5018 -4.5018 -4.4932 -4.4932 3.7346 3.7346 3.7443 3.7443 6.2099 6.2099 7.8366 7.8366 k = 0.3522 0.5314-0.0000 ( 1665 PWs) bands (ev): -18.1841 -18.1841 -10.3245 -10.3245 -4.9108 -4.9108 -4.5201 -4.5201 -4.5115 -4.5115 3.7799 3.7799 3.7897 3.7897 6.2711 6.2711 7.7703 7.7703 k = 0.3592 0.5419-0.0000 ( 1661 PWs) bands (ev): -18.1830 -18.1830 -10.3019 -10.3019 -4.9571 -4.9571 -4.5379 -4.5379 -4.5294 -4.5294 3.8256 3.8256 3.8355 3.8355 6.3338 6.3338 7.7071 7.7071 k = 0.3661 0.5523-0.0000 ( 1661 PWs) bands (ev): -18.1820 -18.1820 -10.2786 -10.2786 -5.0043 -5.0043 -4.5552 -4.5552 -4.5467 -4.5467 3.8715 3.8715 3.8815 3.8815 6.3977 6.3977 7.6469 7.6469 k = 0.3730 0.5627-0.0000 ( 1661 PWs) bands (ev): -18.1812 -18.1812 -10.2548 -10.2548 -5.0521 -5.0521 -4.5720 -4.5720 -4.5634 -4.5634 3.9175 3.9175 3.9276 3.9276 6.4624 6.4624 7.5897 7.5897 k = 0.3799 0.5731-0.0000 ( 1657 PWs) bands (ev): -18.1806 -18.1806 -10.2305 -10.2305 -5.1001 -5.1001 -4.5881 -4.5881 -4.5796 -4.5796 3.9633 3.9633 3.9735 3.9735 6.5275 6.5275 7.5355 7.5355 k = 0.3868 0.5835-0.0000 ( 1665 PWs) bands (ev): -18.1800 -18.1800 -10.2059 -10.2059 -5.1480 -5.1480 -4.6035 -4.6035 -4.5951 -4.5951 4.0086 4.0086 4.0189 4.0189 6.5925 6.5925 7.4844 7.4844 k = 0.3937 0.5940-0.0000 ( 1665 PWs) bands (ev): -18.1796 -18.1796 -10.1813 -10.1813 -5.1954 -5.1954 -4.6183 -4.6183 -4.6099 -4.6099 4.0532 4.0532 4.0637 4.0637 6.6571 6.6571 7.4363 7.4363 k = 0.4006 0.6044-0.0000 ( 1665 PWs) bands (ev): -18.1793 -18.1793 -10.1569 -10.1569 -5.2419 -5.2419 -4.6324 -4.6324 -4.6239 -4.6239 4.0969 4.0969 4.1075 4.1075 6.7209 6.7209 7.3912 7.3912 k = 0.4075 0.6148-0.0000 ( 1665 PWs) bands (ev): -18.1790 -18.1790 -10.1327 -10.1327 -5.2874 -5.2874 -4.6456 -4.6456 -4.6372 -4.6372 4.1394 4.1394 4.1500 4.1500 6.7833 6.7833 7.3491 7.3491 k = 0.4144 0.6252-0.0000 ( 1673 PWs) bands (ev): -18.1788 -18.1788 -10.1091 -10.1091 -5.3313 -5.3313 -4.6581 -4.6581 -4.6497 -4.6497 4.1803 4.1803 4.1910 4.1910 6.8439 6.8439 7.3101 7.3101 k = 0.4213 0.6356-0.0000 ( 1669 PWs) bands (ev): -18.1787 -18.1787 -10.0863 -10.0863 -5.3734 -5.3734 -4.6697 -4.6697 -4.6613 -4.6613 4.2194 4.2194 4.2303 4.2303 6.9023 6.9023 7.2741 7.2741 k = 0.4282 0.6461-0.0000 ( 1660 PWs) bands (ev): -18.1786 -18.1786 -10.0643 -10.0643 -5.4133 -5.4133 -4.6804 -4.6804 -4.6720 -4.6720 4.2565 4.2565 4.2675 4.2675 6.9579 6.9579 7.2411 7.2411 k = 0.4351 0.6565-0.0000 ( 1660 PWs) bands (ev): -18.1786 -18.1786 -10.0436 -10.0436 -5.4507 -5.4507 -4.6902 -4.6902 -4.6819 -4.6819 4.2913 4.2913 4.3023 4.3023 7.0103 7.0103 7.2112 7.2112 k = 0.4420 0.6669-0.0000 ( 1660 PWs) bands (ev): -18.1786 -18.1786 -10.0242 -10.0242 -5.4854 -5.4854 -4.6992 -4.6992 -4.6908 -4.6908 4.3234 4.3234 4.3346 4.3346 7.0590 7.0590 7.1842 7.1842 k = 0.4489 0.6773-0.0000 ( 1660 PWs) bands (ev): -18.1786 -18.1786 -10.0065 -10.0065 -5.5170 -5.5170 -4.7071 -4.7071 -4.6988 -4.6988 4.3527 4.3527 4.3639 4.3639 7.1035 7.1035 7.1603 7.1603 k = 0.4558 0.6877-0.0000 ( 1664 PWs) bands (ev): -18.1787 -18.1787 -9.9905 -9.9905 -5.5452 -5.5452 -4.7141 -4.7141 -4.7058 -4.7058 4.3789 4.3789 4.3902 4.3902 7.1395 7.1395 7.1435 7.1435 k = 0.4628 0.6982-0.0000 ( 1648 PWs) bands (ev): -18.1787 -18.1787 -9.9764 -9.9764 -5.5698 -5.5698 -4.7201 -4.7201 -4.7118 -4.7118 4.4017 4.4017 4.4131 4.4131 7.1216 7.1216 7.1785 7.1785 k = 0.4697 0.7086-0.0000 ( 1648 PWs) bands (ev): -18.1787 -18.1787 -9.9645 -9.9645 -5.5905 -5.5905 -4.7251 -4.7251 -4.7169 -4.7169 4.4210 4.4210 4.4324 4.4324 7.1068 7.1068 7.2081 7.2081 k = 0.4697 0.7086-0.0000 ( 1648 PWs) bands (ev): -18.1787 -18.1787 -9.9645 -9.9645 -5.5905 -5.5905 -4.7251 -4.7251 -4.7169 -4.7169 4.4210 4.4210 4.4324 4.4324 7.1068 7.1068 7.2081 7.2081 k = 0.4659 0.7029 0.0103 ( 1652 PWs) bands (ev): -18.1788 -18.1788 -9.9707 -9.9707 -5.5798 -5.5797 -4.7223 -4.7222 -4.7139 -4.7139 4.4102 4.4102 4.4216 4.4216 7.1154 7.1154 7.1931 7.1931 k = 0.4621 0.6972 0.0207 ( 1653 PWs) bands (ev): -18.1789 -18.1789 -9.9776 -9.9776 -5.5681 -5.5679 -4.7191 -4.7189 -4.7097 -4.7096 4.3964 4.3966 4.4088 4.4089 7.1265 7.1265 7.1776 7.1777 k = 0.4583 0.6914 0.0310 ( 1653 PWs) bands (ev): -18.1792 -18.1792 -9.9852 -9.9852 -5.5554 -5.5551 -4.7162 -4.7160 -4.7034 -4.7032 4.3789 4.3792 4.3948 4.3949 7.1402 7.1402 7.1618 7.1619 k = 0.4545 0.6857 0.0414 ( 1651 PWs) bands (ev): -18.1795 -18.1795 -9.9933 -9.9933 -5.5418 -5.5414 -4.7138 -4.7137 -4.6949 -4.6945 4.3573 4.3577 4.3801 4.3802 7.1460 7.1462 7.1565 7.1565 k = 0.4507 0.6800 0.0517 ( 1653 PWs) bands (ev): -18.1800 -18.1800 -10.0020 -10.0019 -5.5274 -5.5268 -4.7120 -4.7119 -4.6843 -4.6838 4.3318 4.3322 4.3646 4.3646 7.1304 7.1306 7.1756 7.1756 k = 0.4469 0.6743 0.0621 ( 1659 PWs) bands (ev): -18.1806 -18.1806 -10.0112 -10.0112 -5.5120 -5.5114 -4.7104 -4.7104 -4.6719 -4.6712 4.3025 4.3030 4.3480 4.3481 7.1151 7.1153 7.1975 7.1975 k = 0.4432 0.6686 0.0724 ( 1659 PWs) bands (ev): -18.1812 -18.1812 -10.0209 -10.0209 -5.4959 -5.4951 -4.7091 -4.7091 -4.6577 -4.6569 4.2697 4.2702 4.3304 4.3304 7.1005 7.1007 7.2222 7.2222 k = 0.4394 0.6629 0.0827 ( 1661 PWs) bands (ev): -18.1820 -18.1820 -10.0311 -10.0311 -5.4789 -5.4780 -4.7080 -4.7080 -4.6419 -4.6410 4.2334 4.2340 4.3116 4.3117 7.0866 7.0869 7.2498 7.2498 k = 0.4356 0.6572 0.0931 ( 1663 PWs) bands (ev): -18.1828 -18.1828 -10.0417 -10.0417 -5.4611 -5.4601 -4.7071 -4.7070 -4.6247 -4.6237 4.1940 4.1946 4.2917 4.2918 7.0738 7.0741 7.2803 7.2803 k = 0.4318 0.6514 0.1034 ( 1663 PWs) bands (ev): -18.1838 -18.1838 -10.0527 -10.0527 -5.4425 -5.4414 -4.7063 -4.7062 -4.6061 -4.6050 4.1514 4.1521 4.2708 4.2708 7.0620 7.0624 7.3136 7.3136 k = 0.4280 0.6457 0.1138 ( 1663 PWs) bands (ev): -18.1848 -18.1848 -10.0641 -10.0641 -5.4231 -5.4220 -4.7056 -4.7055 -4.5863 -4.5850 4.1061 4.1068 4.2487 4.2487 7.0516 7.0519 7.3499 7.3499 k = 0.4242 0.6400 0.1241 ( 1670 PWs) bands (ev): -18.1858 -18.1858 -10.0758 -10.0758 -5.4030 -5.4018 -4.7049 -4.7049 -4.5654 -4.5641 4.0580 4.0589 4.2256 4.2256 7.0424 7.0428 7.3891 7.3891 k = 0.4204 0.6343 0.1345 ( 1668 PWs) bands (ev): -18.1869 -18.1869 -10.0878 -10.0878 -5.3822 -5.3809 -4.7043 -4.7043 -4.5436 -4.5422 4.0077 4.0085 4.2014 4.2015 7.0347 7.0351 7.4311 7.4311 k = 0.4166 0.6286 0.1448 ( 1668 PWs) bands (ev): -18.1881 -18.1881 -10.1000 -10.1000 -5.3606 -5.3593 -4.7038 -4.7037 -4.5210 -4.5195 3.9552 3.9561 4.1763 4.1764 7.0284 7.0289 7.4760 7.4760 k = 0.4129 0.6229 0.1551 ( 1668 PWs) bands (ev): -18.1893 -18.1893 -10.1125 -10.1124 -5.3384 -5.3370 -4.7032 -4.7032 -4.4977 -4.4961 3.9009 3.9019 4.1503 4.1503 7.0235 7.0240 7.5237 7.5237 k = 0.4091 0.6172 0.1655 ( 1670 PWs) bands (ev): -18.1906 -18.1906 -10.1251 -10.1251 -5.3156 -5.3141 -4.7026 -4.7026 -4.4740 -4.4723 3.8451 3.8461 4.1234 4.1234 7.0201 7.0206 7.5740 7.5740 k = 0.4053 0.6114 0.1758 ( 1672 PWs) bands (ev): -18.1918 -18.1918 -10.1378 -10.1378 -5.2921 -5.2906 -4.7019 -4.7019 -4.4499 -4.4481 3.7881 3.7891 4.0957 4.0958 7.0179 7.0185 7.6270 7.6270 k = 0.4015 0.6057 0.1862 ( 1664 PWs) bands (ev): -18.1931 -18.1931 -10.1507 -10.1506 -5.2681 -5.2666 -4.7012 -4.7011 -4.4256 -4.4238 3.7302 3.7313 4.0673 4.0673 7.0171 7.0177 7.6825 7.6825 k = 0.3977 0.6000 0.1965 ( 1662 PWs) bands (ev): -18.1944 -18.1944 -10.1636 -10.1636 -5.2436 -5.2420 -4.7003 -4.7003 -4.4012 -4.3994 3.6718 3.6729 4.0382 4.0383 7.0174 7.0180 7.7404 7.7404 k = 0.3939 0.5943 0.2068 ( 1662 PWs) bands (ev): -18.1957 -18.1957 -10.1765 -10.1765 -5.2186 -5.2169 -4.6993 -4.6993 -4.3771 -4.3752 3.6132 3.6143 4.0085 4.0085 7.0186 7.0193 7.8007 7.8007 k = 0.3901 0.5886 0.2172 ( 1661 PWs) bands (ev): -18.1970 -18.1970 -10.1895 -10.1895 -5.1931 -5.1915 -4.6981 -4.6981 -4.3532 -4.3513 3.5548 3.5558 3.9783 3.9783 7.0208 7.0215 7.8632 7.8632 k = 0.3863 0.5829 0.2275 ( 1661 PWs) bands (ev): -18.1983 -18.1983 -10.2024 -10.2024 -5.1673 -5.1656 -4.6967 -4.6967 -4.3297 -4.3278 3.4967 3.4978 3.9476 3.9476 7.0237 7.0244 7.9277 7.9277 k = 0.3826 0.5772 0.2379 ( 1665 PWs) bands (ev): -18.1995 -18.1995 -10.2152 -10.2152 -5.1411 -5.1395 -4.6951 -4.6951 -4.3068 -4.3049 3.4394 3.4405 3.9164 3.9164 7.0271 7.0278 7.9941 7.9941 k = 0.3788 0.5715 0.2482 ( 1663 PWs) bands (ev): -18.2008 -18.2008 -10.2280 -10.2280 -5.1147 -5.1131 -4.6932 -4.6932 -4.2847 -4.2828 3.3833 3.3843 3.8849 3.8849 7.0308 7.0315 8.0624 8.0624 k = 0.3750 0.5657 0.2586 ( 1660 PWs) bands (ev): -18.2020 -18.2020 -10.2406 -10.2406 -5.0881 -5.0864 -4.6911 -4.6910 -4.2635 -4.2616 3.3284 3.3295 3.8532 3.8532 7.0347 7.0354 8.1323 8.1323 k = 0.3712 0.5600 0.2689 ( 1664 PWs) bands (ev): -18.2031 -18.2031 -10.2531 -10.2531 -5.0614 -5.0597 -4.6886 -4.6886 -4.2433 -4.2414 3.2753 3.2763 3.8212 3.8212 7.0386 7.0393 8.2036 8.2036 k = 0.3674 0.5543 0.2792 ( 1668 PWs) bands (ev): -18.2042 -18.2042 -10.2654 -10.2654 -5.0345 -5.0329 -4.6858 -4.6858 -4.2243 -4.2224 3.2240 3.2250 3.7890 3.7890 7.0422 7.0429 8.2763 8.2763 k = 0.3636 0.5486 0.2896 ( 1664 PWs) bands (ev): -18.2053 -18.2053 -10.2775 -10.2775 -5.0077 -5.0061 -4.6827 -4.6826 -4.2066 -4.2047 3.1749 3.1759 3.7568 3.7568 7.0453 7.0461 8.3501 8.3501 k = 0.3598 0.5429 0.2999 ( 1664 PWs) bands (ev): -18.2063 -18.2063 -10.2893 -10.2893 -4.9809 -4.9794 -4.6792 -4.6791 -4.1902 -4.1884 3.1282 3.1292 3.7245 3.7245 7.0478 7.0486 8.4250 8.4250 k = 0.3560 0.5372 0.3103 ( 1664 PWs) bands (ev): -18.2072 -18.2072 -10.3010 -10.3009 -4.9543 -4.9528 -4.6753 -4.6752 -4.1754 -4.1736 3.0841 3.0851 3.6922 3.6922 7.0495 7.0503 8.5007 8.5007 k = 0.3523 0.5315 0.3206 ( 1664 PWs) bands (ev): -18.2081 -18.2080 -10.3123 -10.3123 -4.9278 -4.9263 -4.6709 -4.6709 -4.1622 -4.1605 3.0429 3.0438 3.6600 3.6600 7.0502 7.0510 8.5771 8.5771 k = 0.3485 0.5257 0.3310 ( 1664 PWs) bands (ev): -18.2088 -18.2088 -10.3233 -10.3233 -4.9017 -4.9002 -4.6662 -4.6662 -4.1507 -4.1490 3.0045 3.0054 3.6279 3.6279 7.0498 7.0505 8.6540 8.6540 k = 0.3447 0.5200 0.3413 ( 1658 PWs) bands (ev): -18.2095 -18.2095 -10.3341 -10.3341 -4.8758 -4.8744 -4.6610 -4.6610 -4.1409 -4.1393 2.9692 2.9701 3.5959 3.5959 7.0481 7.0488 8.7312 8.7312 k = 0.3409 0.5143 0.3516 ( 1659 PWs) bands (ev): -18.2102 -18.2102 -10.3445 -10.3445 -4.8504 -4.8490 -4.6554 -4.6553 -4.1330 -4.1314 2.9371 2.9379 3.5642 3.5642 7.0449 7.0457 8.8087 8.8087 k = 0.3371 0.5086 0.3620 ( 1659 PWs) bands (ev): -18.2108 -18.2108 -10.3546 -10.3545 -4.8254 -4.8241 -4.6493 -4.6492 -4.1269 -4.1254 2.9083 2.9091 3.5327 3.5327 7.0403 7.0410 8.8861 8.8861 k = 0.3333 0.5029 0.3723 ( 1657 PWs) bands (ev): -18.2112 -18.2112 -10.3643 -10.3643 -4.8009 -4.7997 -4.6427 -4.6426 -4.1227 -4.1213 2.8828 2.8835 3.5014 3.5015 7.0342 7.0349 8.9635 8.9635 k = 0.3295 0.4972 0.3827 ( 1657 PWs) bands (ev): -18.2117 -18.2117 -10.3736 -10.3736 -4.7770 -4.7758 -4.6356 -4.6356 -4.1204 -4.1190 2.8606 2.8613 3.4706 3.4706 7.0266 7.0273 9.0406 9.0406 k = 0.3257 0.4915 0.3930 ( 1653 PWs) bands (ev): -18.2120 -18.2120 -10.3826 -10.3826 -4.7538 -4.7527 -4.6281 -4.6280 -4.1199 -4.1187 2.8417 2.8424 3.4401 3.4401 7.0175 7.0182 9.1173 9.1173 k = 0.3220 0.4857 0.4034 ( 1653 PWs) bands (ev): -18.2122 -18.2122 -10.3911 -10.3911 -4.7312 -4.7302 -4.6200 -4.6200 -4.1214 -4.1203 2.8262 2.8268 3.4100 3.4100 7.0070 7.0076 9.1935 9.1935 k = 0.3182 0.4800 0.4137 ( 1652 PWs) bands (ev): -18.2124 -18.2124 -10.3993 -10.3993 -4.7094 -4.7085 -4.6115 -4.6114 -4.1247 -4.1237 2.8138 2.8144 3.3803 3.3803 6.9951 6.9957 9.2689 9.2689 k = 0.3144 0.4743 0.4240 ( 1652 PWs) bands (ev): -18.2126 -18.2126 -10.4071 -10.4071 -4.6884 -4.6876 -4.6025 -4.6024 -4.1298 -4.1288 2.8047 2.8051 3.3512 3.3512 6.9821 6.9827 9.3436 9.3436 k = 0.3106 0.4686 0.4344 ( 1648 PWs) bands (ev): -18.2126 -18.2126 -10.4144 -10.4144 -4.6683 -4.6675 -4.5929 -4.5928 -4.1365 -4.1357 2.7985 2.7990 3.3226 3.3226 6.9681 6.9686 9.4173 9.4173 k = 0.3068 0.4629 0.4447 ( 1650 PWs) bands (ev): -18.2126 -18.2126 -10.4214 -10.4214 -4.6490 -4.6483 -4.5829 -4.5828 -4.1450 -4.1442 2.7953 2.7957 3.2945 3.2945 6.9531 6.9536 9.4900 9.4900 k = 0.3030 0.4572 0.4551 ( 1650 PWs) bands (ev): -18.2125 -18.2125 -10.4279 -10.4279 -4.6307 -4.6301 -4.5724 -4.5723 -4.1549 -4.1543 2.7948 2.7951 3.2669 3.2670 6.9376 6.9380 9.5615 9.5615 k = 0.2992 0.4515 0.4654 ( 1649 PWs) bands (ev): -18.2124 -18.2124 -10.4339 -10.4339 -4.6133 -4.6128 -4.5614 -4.5613 -4.1663 -4.1658 2.7969 2.7972 3.2401 3.2401 6.9217 6.9221 9.6317 9.6317 k = 0.2954 0.4457 0.4758 ( 1652 PWs) bands (ev): -18.2123 -18.2123 -10.4396 -10.4396 -4.5969 -4.5965 -4.5500 -4.5499 -4.1790 -4.1786 2.8013 2.8016 3.2138 3.2138 6.9056 6.9060 9.7006 9.7006 k = 0.2917 0.4400 0.4861 ( 1652 PWs) bands (ev): -18.2121 -18.2121 -10.4448 -10.4448 -4.5815 -4.5812 -4.5381 -4.5380 -4.1929 -4.1927 2.8079 2.8082 3.1882 3.1882 6.8896 6.8899 9.7680 9.7680 k = 0.2879 0.4343 0.4964 ( 1655 PWs) bands (ev): -18.2118 -18.2118 -10.4496 -10.4496 -4.5672 -4.5670 -4.5258 -4.5257 -4.2079 -4.2078 2.8165 2.8167 3.1634 3.1634 6.8740 6.8742 9.8339 9.8339 k = 0.2841 0.4286 0.5068 ( 1653 PWs) bands (ev): -18.2116 -18.2116 -10.4539 -10.4539 -4.5540 -4.5539 -4.5130 -4.5130 -4.2239 -4.2238 2.8268 2.8270 3.1392 3.1392 6.8589 6.8591 9.8982 9.8982 k = 0.2803 0.4229 0.5171 ( 1647 PWs) bands (ev): -18.2113 -18.2113 -10.4577 -10.4577 -4.5418 -4.5418 -4.4999 -4.4998 -4.2406 -4.2406 2.8386 2.8387 3.1159 3.1159 6.8446 6.8448 9.9608 9.9608 k = 0.2765 0.4172 0.5275 ( 1645 PWs) bands (ev): -18.2110 -18.2110 -10.4611 -10.4611 -4.5308 -4.5307 -4.4864 -4.4864 -4.2581 -4.2580 2.8517 2.8518 3.0933 3.0933 6.8314 6.8316 10.0217 10.0217 k = 0.2727 0.4115 0.5378 ( 1643 PWs) bands (ev): -18.2108 -18.2108 -10.4641 -10.4641 -4.5210 -4.5208 -4.4725 -4.4725 -4.2761 -4.2759 2.8658 2.8658 3.0716 3.0716 6.8195 6.8196 10.0808 10.0808 k = 0.2689 0.4057 0.5481 ( 1643 PWs) bands (ev): -18.2105 -18.2105 -10.4666 -10.4666 -4.5124 -4.5121 -4.4583 -4.4583 -4.2944 -4.2941 2.8807 2.8807 3.0507 3.0507 6.8090 6.8091 10.1380 10.1380 k = 0.2651 0.4000 0.5585 ( 1645 PWs) bands (ev): -18.2103 -18.2103 -10.4686 -10.4686 -4.5050 -4.5046 -4.4438 -4.4438 -4.3128 -4.3125 2.8961 2.8961 3.0307 3.0307 6.8001 6.8002 10.1934 10.1934 k = 0.2614 0.3943 0.5688 ( 1647 PWs) bands (ev): -18.2101 -18.2101 -10.4702 -10.4702 -4.4988 -4.4985 -4.4291 -4.4291 -4.3312 -4.3308 2.9119 2.9119 3.0116 3.0116 6.7930 6.7931 10.2469 10.2469 k = 0.2576 0.3886 0.5792 ( 1652 PWs) bands (ev): -18.2100 -18.2100 -10.4714 -10.4714 -4.4941 -4.4938 -4.4141 -4.4141 -4.3492 -4.3488 2.9279 2.9279 2.9935 2.9935 6.7878 6.7879 10.2985 10.2985 k = 0.2538 0.3829 0.5895 ( 1654 PWs) bands (ev): -18.2099 -18.2099 -10.4721 -10.4721 -4.4909 -4.4907 -4.3991 -4.3991 -4.3662 -4.3660 2.9437 2.9437 2.9765 2.9765 6.7847 6.7847 10.3482 10.3482 k = 0.2500 0.3772 0.5999 ( 1656 PWs) bands (ev): -18.2098 -18.2098 -10.4723 -10.4723 -4.4897 -4.4897 -4.3873 -4.3873 -4.3788 -4.3788 2.9564 2.9564 2.9634 2.9634 6.7836 6.7836 10.3953 10.3965 k = 0.2500 0.3772 0.5999 ( 1656 PWs) bands (ev): -18.2098 -18.2098 -10.4723 -10.4723 -4.4897 -4.4897 -4.3873 -4.3873 -4.3788 -4.3788 2.9564 2.9564 2.9634 2.9634 6.7836 6.7836 10.3945 10.3945 k = 0.2426 0.3821 0.5910 ( 1652 PWs) bands (ev): -18.2098 -18.2098 -10.4724 -10.4724 -4.4908 -4.4904 -4.3869 -4.3863 -4.3783 -4.3778 2.9559 2.9563 2.9629 2.9634 6.7839 6.7839 10.3825 10.3851 k = 0.2353 0.3869 0.5822 ( 1650 PWs) bands (ev): -18.2099 -18.2099 -10.4726 -10.4725 -4.4935 -4.4928 -4.3855 -4.3836 -4.3767 -4.3750 2.9540 2.9555 2.9621 2.9637 6.7846 6.7846 10.3478 10.3502 k = 0.2279 0.3918 0.5734 ( 1648 PWs) bands (ev): -18.2099 -18.2099 -10.4729 -10.4729 -4.4976 -4.4967 -4.3834 -4.3798 -4.3738 -4.3704 2.9503 2.9526 2.9624 2.9647 6.7857 6.7857 10.2961 10.2984 k = 0.2206 0.3967 0.5646 ( 1646 PWs) bands (ev): -18.2100 -18.2100 -10.4733 -10.4733 -4.5028 -4.5017 -4.3807 -4.3759 -4.3689 -4.3644 2.9447 2.9473 2.9638 2.9664 6.7873 6.7873 10.2326 10.2348 k = 0.2132 0.4015 0.5558 ( 1644 PWs) bands (ev): -18.2101 -18.2101 -10.4739 -10.4739 -4.5087 -4.5074 -4.3773 -4.3719 -4.3623 -4.3573 2.9376 2.9402 2.9662 2.9688 6.7893 6.7893 10.1617 10.1638 k = 0.2059 0.4064 0.5469 ( 1648 PWs) bands (ev): -18.2103 -18.2103 -10.4746 -10.4746 -4.5151 -4.5137 -4.3732 -4.3676 -4.3546 -4.3494 2.9288 2.9314 2.9691 2.9718 6.7917 6.7917 10.0861 10.0881 k = 0.1985 0.4113 0.5381 ( 1644 PWs) bands (ev): -18.2104 -18.2104 -10.4753 -10.4753 -4.5218 -4.5203 -4.3686 -4.3628 -4.3461 -4.3408 2.9186 2.9212 2.9727 2.9753 6.7945 6.7945 10.0079 10.0098 k = 0.1912 0.4162 0.5293 ( 1648 PWs) bands (ev): -18.2106 -18.2106 -10.4762 -10.4762 -4.5286 -4.5271 -4.3633 -4.3575 -4.3371 -4.3318 2.9070 2.9096 2.9768 2.9794 6.7975 6.7975 9.9283 9.9301 k = 0.1838 0.4210 0.5205 ( 1648 PWs) bands (ev): -18.2108 -18.2108 -10.4772 -10.4772 -4.5354 -4.5339 -4.3575 -4.3516 -4.3279 -4.3225 2.8942 2.8967 2.9813 2.9839 6.8009 6.8009 9.8483 9.8501 k = 0.1765 0.4259 0.5116 ( 1652 PWs) bands (ev): -18.2110 -18.2110 -10.4783 -10.4783 -4.5422 -4.5407 -4.3511 -4.3452 -4.3184 -4.3130 2.8802 2.8827 2.9864 2.9889 6.8045 6.8046 9.7687 9.7704 k = 0.1691 0.4308 0.5028 ( 1652 PWs) bands (ev): -18.2112 -18.2112 -10.4794 -10.4794 -4.5489 -4.5474 -4.3443 -4.3383 -4.3089 -4.3034 2.8653 2.8677 2.9918 2.9943 6.8084 6.8084 9.6899 9.6916 k = 0.1618 0.4357 0.4940 ( 1650 PWs) bands (ev): -18.2114 -18.2114 -10.4807 -10.4806 -4.5554 -4.5539 -4.3370 -4.3310 -4.2993 -4.2938 2.8495 2.8518 2.9976 3.0000 6.8124 6.8124 9.6124 9.6140 k = 0.1544 0.4405 0.4852 ( 1654 PWs) bands (ev): -18.2116 -18.2116 -10.4819 -10.4819 -4.5618 -4.5603 -4.3294 -4.3233 -4.2898 -4.2843 2.8329 2.8351 3.0037 3.0061 6.8166 6.8166 9.5365 9.5381 k = 0.1471 0.4454 0.4764 ( 1660 PWs) bands (ev): -18.2119 -18.2119 -10.4833 -10.4833 -4.5679 -4.5665 -4.3214 -4.3153 -4.2804 -4.2749 2.8157 2.8179 3.0101 3.0124 6.8208 6.8208 9.4625 9.4640 k = 0.1397 0.4503 0.4675 ( 1656 PWs) bands (ev): -18.2121 -18.2121 -10.4846 -10.4846 -4.5738 -4.5724 -4.3132 -4.3071 -4.2712 -4.2656 2.7981 2.8002 3.0168 3.0190 6.8251 6.8251 9.3907 9.3921 k = 0.1324 0.4552 0.4587 ( 1654 PWs) bands (ev): -18.2124 -18.2124 -10.4860 -10.4860 -4.5794 -4.5781 -4.3047 -4.2986 -4.2622 -4.2566 2.7802 2.7822 3.0237 3.0258 6.8294 6.8294 9.3212 9.3227 k = 0.1250 0.4600 0.4499 ( 1650 PWs) bands (ev): -18.2127 -18.2127 -10.4873 -10.4873 -4.5848 -4.5835 -4.2962 -4.2901 -4.2534 -4.2478 2.7621 2.7640 3.0307 3.0327 6.8337 6.8337 9.2544 9.2558 k = 0.1176 0.4649 0.4411 ( 1650 PWs) bands (ev): -18.2129 -18.2129 -10.4887 -10.4887 -4.5899 -4.5886 -4.2875 -4.2814 -4.2450 -4.2393 2.7440 2.7458 3.0377 3.0397 6.8379 6.8379 9.1903 9.1917 k = 0.1103 0.4698 0.4323 ( 1650 PWs) bands (ev): -18.2132 -18.2132 -10.4901 -10.4901 -4.5947 -4.5935 -4.2789 -4.2728 -4.2369 -4.2312 2.7261 2.7278 3.0448 3.0467 6.8420 6.8420 9.1293 9.1305 k = 0.1029 0.4747 0.4234 ( 1648 PWs) bands (ev): -18.2134 -18.2134 -10.4914 -10.4914 -4.5992 -4.5981 -4.2703 -4.2643 -4.2292 -4.2235 2.7085 2.7102 3.0518 3.0536 6.8459 6.8459 9.0713 9.0725 k = 0.0956 0.4795 0.4146 ( 1650 PWs) bands (ev): -18.2137 -18.2137 -10.4927 -10.4927 -4.6034 -4.6023 -4.2619 -4.2559 -4.2219 -4.2162 2.6914 2.6929 3.0587 3.0604 6.8497 6.8497 9.0166 9.0177 k = 0.0882 0.4844 0.4058 ( 1652 PWs) bands (ev): -18.2139 -18.2139 -10.4940 -10.4940 -4.6073 -4.6063 -4.2537 -4.2477 -4.2151 -4.2094 2.6749 2.6763 3.0654 3.0670 6.8533 6.8533 8.9653 8.9664 k = 0.0809 0.4893 0.3970 ( 1652 PWs) bands (ev): -18.2141 -18.2141 -10.4952 -10.4952 -4.6109 -4.6100 -4.2458 -4.2398 -4.2087 -4.2031 2.6591 2.6604 3.0719 3.0734 6.8567 6.8567 8.9176 8.9186 k = 0.0735 0.4941 0.3881 ( 1652 PWs) bands (ev): -18.2143 -18.2143 -10.4963 -10.4963 -4.6141 -4.6133 -4.2382 -4.2323 -4.2029 -4.1973 2.6442 2.6454 3.0781 3.0795 6.8599 6.8599 8.8736 8.8745 k = 0.0662 0.4990 0.3793 ( 1654 PWs) bands (ev): -18.2145 -18.2145 -10.4974 -10.4974 -4.6171 -4.6164 -4.2310 -4.2253 -4.1976 -4.1921 2.6303 2.6314 3.0840 3.0852 6.8628 6.8628 8.8334 8.8342 k = 0.0588 0.5039 0.3705 ( 1654 PWs) bands (ev): -18.2147 -18.2147 -10.4984 -10.4984 -4.6198 -4.6191 -4.2242 -4.2187 -4.1929 -4.1875 2.6176 2.6185 3.0894 3.0905 6.8654 6.8654 8.7971 8.7979 k = 0.0515 0.5088 0.3617 ( 1652 PWs) bands (ev): -18.2149 -18.2149 -10.4992 -10.4992 -4.6221 -4.6215 -4.2180 -4.2127 -4.1886 -4.1835 2.6061 2.6069 3.0943 3.0953 6.8678 6.8678 8.7648 8.7655 k = 0.0441 0.5136 0.3529 ( 1652 PWs) bands (ev): -18.2150 -18.2150 -10.5000 -10.5000 -4.6241 -4.6236 -4.2124 -4.2074 -4.1850 -4.1802 2.5959 2.5966 3.0987 3.0995 6.8699 6.8699 8.7367 8.7373 k = 0.0368 0.5185 0.3440 ( 1656 PWs) bands (ev): -18.2152 -18.2152 -10.5007 -10.5007 -4.6258 -4.6254 -4.2074 -4.2029 -4.1818 -4.1775 2.5871 2.5877 3.1025 3.1032 6.8716 6.8716 8.7127 8.7132 k = 0.0294 0.5234 0.3352 ( 1652 PWs) bands (ev): -18.2153 -18.2153 -10.5012 -10.5012 -4.6272 -4.6269 -4.2030 -4.1992 -4.1792 -4.1754 2.5798 2.5803 3.1057 3.1063 6.8731 6.8731 8.6931 8.6934 k = 0.0221 0.5283 0.3264 ( 1652 PWs) bands (ev): -18.2154 -18.2154 -10.5017 -10.5017 -4.6283 -4.6281 -4.1994 -4.1963 -4.1770 -4.1740 2.5741 2.5745 3.1082 3.1087 6.8742 6.8742 8.6777 8.6780 k = 0.0147 0.5331 0.3176 ( 1648 PWs) bands (ev): -18.2154 -18.2154 -10.5020 -10.5020 -4.6290 -4.6289 -4.1966 -4.1944 -4.1753 -4.1731 2.5701 2.5703 3.1101 3.1104 6.8750 6.8750 8.6667 8.6669 k = 0.0074 0.5380 0.3088 ( 1648 PWs) bands (ev): -18.2155 -18.2155 -10.5021 -10.5021 -4.6295 -4.6294 -4.1947 -4.1935 -4.1740 -4.1729 2.5676 2.5677 3.1113 3.1114 6.8755 6.8755 8.6601 8.6602 k = 0.0000 0.5429 0.2999 ( 1642 PWs) bands (ev): -18.2155 -18.2155 -10.5022 -10.5022 -4.6296 -4.6296 -4.1936 -4.1936 -4.1732 -4.1732 2.5668 2.5668 3.1117 3.1117 6.8757 6.8757 8.6580 8.6580 k = 0.0000 0.5429 0.2999 ( 1642 PWs) bands (ev): -18.2155 -18.2155 -10.5022 -10.5022 -4.6296 -4.6296 -4.1936 -4.1936 -4.1732 -4.1732 2.5668 2.5668 3.1117 3.1117 6.8757 6.8757 8.6580 8.6580 k =-0.0100 0.5394 0.3063 ( 1648 PWs) bands (ev): -18.2154 -18.2154 -10.5018 -10.5018 -4.6305 -4.6303 -4.1943 -4.1942 -4.1739 -4.1737 2.5686 2.5687 3.1130 3.1130 6.8752 6.8753 8.6576 8.6576 k =-0.0200 0.5358 0.3127 ( 1650 PWs) bands (ev): -18.2153 -18.2153 -10.5006 -10.5006 -4.6331 -4.6327 -4.1961 -4.1959 -4.1758 -4.1754 2.5741 2.5743 3.1167 3.1167 6.8739 6.8740 8.6564 8.6564 k =-0.0300 0.5323 0.3191 ( 1652 PWs) bands (ev): -18.2151 -18.2151 -10.4985 -10.4985 -4.6374 -4.6367 -4.1990 -4.1988 -4.1789 -4.1783 2.5832 2.5834 3.1230 3.1230 6.8717 6.8718 8.6543 8.6543 k =-0.0400 0.5288 0.3255 ( 1646 PWs) bands (ev): -18.2148 -18.2148 -10.4957 -10.4957 -4.6432 -4.6423 -4.2031 -4.2029 -4.1831 -4.1823 2.5959 2.5962 3.1318 3.1318 6.8687 6.8689 8.6510 8.6511 k =-0.0500 0.5253 0.3318 ( 1648 PWs) bands (ev): -18.2145 -18.2145 -10.4920 -10.4920 -4.6506 -4.6495 -4.2084 -4.2080 -4.1885 -4.1875 2.6122 2.6126 3.1430 3.1430 6.8650 6.8652 8.6464 8.6465 k =-0.0600 0.5217 0.3382 ( 1647 PWs) bands (ev): -18.2140 -18.2140 -10.4875 -10.4875 -4.6596 -4.6582 -4.2147 -4.2143 -4.1950 -4.1939 2.6320 2.6325 3.1566 3.1566 6.8606 6.8609 8.6400 8.6402 k =-0.0699 0.5182 0.3446 ( 1648 PWs) bands (ev): -18.2135 -18.2135 -10.4823 -10.4823 -4.6701 -4.6685 -4.2221 -4.2216 -4.2026 -4.2014 2.6553 2.6558 3.1725 3.1725 6.8556 6.8559 8.6316 8.6317 k =-0.0799 0.5147 0.3510 ( 1654 PWs) bands (ev): -18.2129 -18.2129 -10.4763 -10.4763 -4.6821 -4.6804 -4.2306 -4.2300 -4.2113 -4.2099 2.6819 2.6824 3.1907 3.1907 6.8501 6.8505 8.6206 8.6207 k =-0.0899 0.5112 0.3574 ( 1654 PWs) bands (ev): -18.2122 -18.2122 -10.4695 -10.4695 -4.6955 -4.6936 -4.2400 -4.2393 -4.2210 -4.2195 2.7117 2.7124 3.2111 3.2111 6.8443 6.8447 8.6068 8.6069 k =-0.0999 0.5076 0.3637 ( 1656 PWs) bands (ev): -18.2115 -18.2115 -10.4619 -10.4619 -4.7103 -4.7082 -4.2503 -4.2496 -4.2318 -4.2301 2.7447 2.7454 3.2336 3.2336 6.8382 6.8386 8.5897 8.5898 k =-0.1099 0.5041 0.3701 ( 1658 PWs) bands (ev): -18.2107 -18.2107 -10.4536 -10.4536 -4.7263 -4.7242 -4.2615 -4.2608 -4.2434 -4.2417 2.7808 2.7816 3.2581 3.2581 6.8319 6.8324 8.5691 8.5692 k =-0.1199 0.5006 0.3765 ( 1657 PWs) bands (ev): -18.2099 -18.2099 -10.4446 -10.4446 -4.7437 -4.7414 -4.2736 -4.2728 -4.2559 -4.2542 2.8198 2.8206 3.2846 3.2846 6.8257 6.8261 8.5447 8.5448 k =-0.1299 0.4970 0.3829 ( 1659 PWs) bands (ev): -18.2090 -18.2090 -10.4349 -10.4349 -4.7622 -4.7598 -4.2864 -4.2855 -4.2693 -4.2675 2.8615 2.8624 3.3129 3.3129 6.8195 6.8200 8.5164 8.5165 k =-0.1399 0.4935 0.3893 ( 1659 PWs) bands (ev): -18.2080 -18.2080 -10.4246 -10.4245 -4.7819 -4.7794 -4.2999 -4.2990 -4.2834 -4.2816 2.9058 2.9067 3.3429 3.3429 6.8135 6.8140 8.4841 8.4843 k =-0.1499 0.4900 0.3957 ( 1661 PWs) bands (ev): -18.2070 -18.2070 -10.4135 -10.4135 -4.8027 -4.8001 -4.3141 -4.3130 -4.2982 -4.2964 2.9526 2.9536 3.3745 3.3745 6.8079 6.8084 8.4480 8.4482 k =-0.1599 0.4865 0.4020 ( 1659 PWs) bands (ev): -18.2059 -18.2059 -10.4019 -10.4019 -4.8245 -4.8219 -4.3288 -4.3277 -4.3136 -4.3118 3.0017 3.0027 3.4076 3.4076 6.8027 6.8033 8.4082 8.4083 k =-0.1699 0.4829 0.4084 ( 1659 PWs) bands (ev): -18.2048 -18.2048 -10.3896 -10.3896 -4.8472 -4.8446 -4.3440 -4.3429 -4.3296 -4.3278 3.0528 3.0538 3.4420 3.4420 6.7982 6.7988 8.3649 8.3650 k =-0.1799 0.4794 0.4148 ( 1661 PWs) bands (ev): -18.2037 -18.2037 -10.3768 -10.3768 -4.8709 -4.8682 -4.3597 -4.3585 -4.3459 -4.3442 3.1058 3.1069 3.4776 3.4776 6.7943 6.7949 8.3185 8.3186 k =-0.1899 0.4759 0.4212 ( 1657 PWs) bands (ev): -18.2025 -18.2025 -10.3635 -10.3634 -4.8953 -4.8927 -4.3758 -4.3745 -4.3627 -4.3611 3.1605 3.1616 3.5143 3.5144 6.7913 6.7919 8.2693 8.2694 k =-0.1999 0.4724 0.4276 ( 1656 PWs) bands (ev): -18.2013 -18.2013 -10.3496 -10.3496 -4.9205 -4.9179 -4.3922 -4.3907 -4.3797 -4.3782 3.2167 3.2178 3.5520 3.5520 6.7893 6.7899 8.2177 8.2178 k =-0.2098 0.4688 0.4339 ( 1662 PWs) bands (ev): -18.2001 -18.2001 -10.3353 -10.3353 -4.9465 -4.9439 -4.4088 -4.4073 -4.3970 -4.3956 3.2741 3.2752 3.5905 3.5905 6.7882 6.7888 8.1642 8.1643 k =-0.2198 0.4653 0.4403 ( 1663 PWs) bands (ev): -18.1989 -18.1989 -10.3205 -10.3205 -4.9731 -4.9705 -4.4256 -4.4239 -4.4143 -4.4131 3.3325 3.3336 3.6297 3.6297 6.7884 6.7890 8.1091 8.1092 k =-0.2298 0.4618 0.4467 ( 1661 PWs) bands (ev): -18.1977 -18.1977 -10.3054 -10.3054 -5.0002 -4.9977 -4.4425 -4.4407 -4.4317 -4.4306 3.3917 3.3928 3.6694 3.6694 6.7898 6.7904 8.0529 8.0531 k =-0.2398 0.4583 0.4531 ( 1661 PWs) bands (ev): -18.1964 -18.1964 -10.2899 -10.2899 -5.0278 -5.0253 -4.4594 -4.4575 -4.4490 -4.4481 3.4513 3.4524 3.7095 3.7095 6.7926 6.7932 7.9961 7.9962 k =-0.2498 0.4547 0.4595 ( 1659 PWs) bands (ev): -18.1952 -18.1952 -10.2741 -10.2741 -5.0558 -5.0534 -4.4763 -4.4743 -4.4662 -4.4655 3.5112 3.5123 3.7498 3.7498 6.7968 6.7974 7.9389 7.9390 k =-0.2598 0.4512 0.4658 ( 1661 PWs) bands (ev): -18.1940 -18.1940 -10.2581 -10.2581 -5.0841 -5.0819 -4.4931 -4.4911 -4.4833 -4.4827 3.5711 3.5722 3.7902 3.7903 6.8026 6.8032 7.8818 7.8819 k =-0.2698 0.4477 0.4722 ( 1665 PWs) bands (ev): -18.1928 -18.1928 -10.2419 -10.2419 -5.1127 -5.1105 -4.5097 -4.5076 -4.5000 -4.4997 3.6307 3.6318 3.8306 3.8307 6.8100 6.8105 7.8251 7.8251 k =-0.2798 0.4442 0.4786 ( 1663 PWs) bands (ev): -18.1916 -18.1916 -10.2255 -10.2255 -5.1415 -5.1394 -4.5261 -4.5240 -4.5165 -4.5163 3.6898 3.6908 3.8709 3.8709 6.8190 6.8196 7.7691 7.7692 k =-0.2898 0.4406 0.4850 ( 1661 PWs) bands (ev): -18.1904 -18.1904 -10.2090 -10.2090 -5.1703 -5.1683 -4.5421 -4.5400 -4.5327 -4.5325 3.7480 3.7490 3.9107 3.9108 6.8298 6.8303 7.7141 7.7142 k =-0.2998 0.4371 0.4914 ( 1661 PWs) bands (ev): -18.1893 -18.1893 -10.1925 -10.1925 -5.1991 -5.1972 -4.5578 -4.5557 -4.5484 -4.5483 3.8052 3.8062 3.9502 3.9502 6.8422 6.8427 7.6605 7.6606 k =-0.3098 0.4336 0.4978 ( 1663 PWs) bands (ev): -18.1882 -18.1882 -10.1760 -10.1760 -5.2278 -5.2260 -4.5730 -4.5710 -4.5636 -4.5636 3.8610 3.8620 3.9890 3.9891 6.8564 6.8569 7.6084 7.6085 k =-0.3198 0.4301 0.5041 ( 1663 PWs) bands (ev): -18.1871 -18.1871 -10.1595 -10.1595 -5.2563 -5.2546 -4.5878 -4.5859 -4.5784 -4.5784 3.9153 3.9162 4.0271 4.0272 6.8723 6.8727 7.5581 7.5581 k =-0.3298 0.4265 0.5105 ( 1660 PWs) bands (ev): -18.1861 -18.1861 -10.1432 -10.1432 -5.2845 -5.2829 -4.6019 -4.6002 -4.5927 -4.5927 3.9677 3.9686 4.0644 4.0644 6.8898 6.8902 7.5097 7.5098 k =-0.3398 0.4230 0.5169 ( 1660 PWs) bands (ev): -18.1851 -18.1851 -10.1271 -10.1271 -5.3122 -5.3108 -4.6156 -4.6139 -4.6064 -4.6063 4.0181 4.0189 4.1006 4.1007 6.9089 6.9093 7.4636 7.4636 k =-0.3497 0.4195 0.5233 ( 1660 PWs) bands (ev): -18.1842 -18.1842 -10.1112 -10.1112 -5.3395 -5.3382 -4.6285 -4.6270 -4.6194 -4.6194 4.0662 4.0670 4.1358 4.1358 6.9295 6.9298 7.4197 7.4198 k =-0.3597 0.4160 0.5297 ( 1660 PWs) bands (ev): -18.1834 -18.1833 -10.0957 -10.0957 -5.3662 -5.3650 -4.6409 -4.6395 -4.6318 -4.6317 4.1119 4.1126 4.1697 4.1697 6.9513 6.9516 7.3784 7.3784 k =-0.3697 0.4124 0.5360 ( 1658 PWs) bands (ev): -18.1826 -18.1826 -10.0806 -10.0806 -5.3921 -5.3910 -4.6525 -4.6512 -4.6435 -4.6434 4.1550 4.1556 4.2022 4.2023 6.9743 6.9746 7.3396 7.3397 k =-0.3797 0.4089 0.5424 ( 1660 PWs) bands (ev): -18.1818 -18.1818 -10.0659 -10.0659 -5.4172 -5.4163 -4.6634 -4.6622 -4.6545 -4.6544 4.1953 4.1959 4.2333 4.2334 6.9982 6.9985 7.3035 7.3036 k =-0.3897 0.4054 0.5488 ( 1658 PWs) bands (ev): -18.1812 -18.1812 -10.0517 -10.0517 -5.4414 -5.4406 -4.6735 -4.6725 -4.6647 -4.6646 4.2327 4.2333 4.2629 4.2630 7.0228 7.0230 7.2702 7.2703 k =-0.3997 0.4019 0.5552 ( 1658 PWs) bands (ev): -18.1806 -18.1806 -10.0381 -10.0381 -5.4646 -5.4639 -4.6829 -4.6820 -4.6741 -4.6741 4.2671 4.2677 4.2909 4.2909 7.0477 7.0479 7.2398 7.2398 k =-0.4097 0.3983 0.5616 ( 1658 PWs) bands (ev): -18.1801 -18.1801 -10.0252 -10.0252 -5.4867 -5.4861 -4.6914 -4.6907 -4.6827 -4.6827 4.2984 4.2989 4.3171 4.3172 7.0727 7.0729 7.2123 7.2123 k =-0.4197 0.3948 0.5680 ( 1655 PWs) bands (ev): -18.1796 -18.1796 -10.0129 -10.0129 -5.5075 -5.5070 -4.6992 -4.6986 -4.6906 -4.6906 4.3265 4.3269 4.3417 4.3417 7.0974 7.0976 7.1877 7.1877 k =-0.4297 0.3913 0.5743 ( 1651 PWs) bands (ev): -18.1793 -18.1793 -10.0015 -10.0015 -5.5271 -5.5267 -4.7061 -4.7056 -4.6975 -4.6975 4.3514 4.3517 4.3643 4.3644 7.1214 7.1215 7.1663 7.1663 k =-0.4397 0.3878 0.5807 ( 1651 PWs) bands (ev): -18.1790 -18.1790 -9.9908 -9.9908 -5.5452 -5.5449 -4.7122 -4.7118 -4.7037 -4.7037 4.3731 4.3733 4.3850 4.3850 7.1405 7.1405 7.1518 7.1519 k =-0.4497 0.3842 0.5871 ( 1650 PWs) bands (ev): -18.1788 -18.1788 -9.9811 -9.9811 -5.5619 -5.5617 -4.7174 -4.7171 -4.7090 -4.7089 4.3919 4.3920 4.4034 4.4034 7.1299 7.1299 7.1686 7.1687 k =-0.4597 0.3807 0.5935 ( 1656 PWs) bands (ev): -18.1788 -18.1788 -9.9723 -9.9723 -5.5770 -5.5769 -4.7217 -4.7216 -4.7134 -4.7134 4.4078 4.4079 4.4192 4.4192 7.1171 7.1171 7.1891 7.1891 k =-0.4697 0.3772 0.5999 ( 1648 PWs) bands (ev): -18.1787 -18.1787 -9.9645 -9.9645 -5.5905 -5.5905 -4.7251 -4.7251 -4.7169 -4.7169 4.4210 4.4210 4.4324 4.4324 7.1068 7.1068 7.2081 7.2081 k =-0.4697 0.3772 0.5999 ( 1648 PWs) bands (ev): -18.1787 -18.1787 -9.9645 -9.9645 -5.5905 -5.5905 -4.7251 -4.7251 -4.7169 -4.7169 4.4210 4.4210 4.4324 4.4324 7.1068 7.1068 7.2081 7.2081 k =-0.4757 0.3680 0.5999 ( 1644 PWs) bands (ev): -18.1788 -18.1788 -9.9558 -9.9558 -5.6055 -5.6055 -4.7287 -4.7287 -4.7204 -4.7204 4.4349 4.4349 4.4464 4.4464 7.0963 7.0963 7.2295 7.2295 k =-0.4818 0.3589 0.5999 ( 1644 PWs) bands (ev): -18.1788 -18.1788 -9.9491 -9.9491 -5.6172 -5.6172 -4.7315 -4.7315 -4.7232 -4.7232 4.4458 4.4458 4.4573 4.4573 7.0881 7.0881 7.2464 7.2464 k =-0.4879 0.3497 0.5999 ( 1628 PWs) bands (ev): -18.1788 -18.1788 -9.9441 -9.9441 -5.6257 -5.6257 -4.7335 -4.7335 -4.7252 -4.7252 4.4537 4.4537 4.4652 4.4652 7.0823 7.0823 7.2585 7.2585 k =-0.4939 0.3406 0.5999 ( 1628 PWs) bands (ev): -18.1788 -18.1788 -9.9411 -9.9411 -5.6307 -5.6307 -4.7347 -4.7347 -4.7264 -4.7264 4.4584 4.4584 4.4699 4.4699 7.0788 7.0788 7.2658 7.2658 k =-0.5000 0.3314 0.5999 ( 1628 PWs) bands (ev): -18.1789 -18.1789 -9.9402 -9.9402 -5.6325 -5.6325 -4.7351 -4.7351 -4.7268 -4.7268 4.4600 4.4600 4.4715 4.4715 7.0776 7.0776 7.2683 7.2683 k = 0.0000 0.0000 0.5999 ( 1658 PWs) bands (ev): -18.2590 -18.2590 -9.9154 -9.9154 -5.5491 -5.5491 -5.0713 -5.0713 -3.8149 -3.8149 3.0070 3.0070 4.4807 4.4807 7.8658 7.8658 8.8010 8.8010 k = 0.0068 0.0102 0.5999 ( 1658 PWs) bands (ev): -18.2589 -18.2589 -9.9166 -9.9166 -5.5471 -5.5471 -5.0706 -5.0706 -3.8153 -3.8153 3.0062 3.0062 4.4779 4.4779 7.8693 7.8693 8.7936 8.7936 k = 0.0135 0.0204 0.5999 ( 1660 PWs) bands (ev): -18.2587 -18.2587 -9.9202 -9.9202 -5.5411 -5.5411 -5.0687 -5.0687 -3.8165 -3.8165 3.0037 3.0037 4.4696 4.4696 7.8795 7.8795 8.7721 8.7721 k = 0.0203 0.0306 0.5999 ( 1654 PWs) bands (ev): -18.2582 -18.2582 -9.9260 -9.9260 -5.5312 -5.5312 -5.0656 -5.0656 -3.8185 -3.8185 2.9996 2.9996 4.4559 4.4559 7.8964 7.8964 8.7383 8.7383 k = 0.0270 0.0408 0.5999 ( 1654 PWs) bands (ev): -18.2576 -18.2576 -9.9341 -9.9341 -5.5175 -5.5175 -5.0612 -5.0612 -3.8214 -3.8214 2.9940 2.9940 4.4370 4.4370 7.9198 7.9198 8.6943 8.6943 k = 0.0338 0.0510 0.5999 ( 1642 PWs) bands (ev): -18.2569 -18.2569 -9.9442 -9.9442 -5.5000 -5.5000 -5.0555 -5.0555 -3.8250 -3.8250 2.9869 2.9869 4.4132 4.4132 7.9495 7.9495 8.6421 8.6421 k = 0.0405 0.0612 0.5999 ( 1642 PWs) bands (ev): -18.2559 -18.2559 -9.9565 -9.9565 -5.4790 -5.4790 -5.0486 -5.0486 -3.8295 -3.8295 2.9785 2.9785 4.3848 4.3848 7.9851 7.9851 8.5834 8.5834 k = 0.0473 0.0714 0.5999 ( 1642 PWs) bands (ev): -18.2549 -18.2549 -9.9707 -9.9707 -5.4546 -5.4546 -5.0405 -5.0405 -3.8348 -3.8348 2.9689 2.9689 4.3521 4.3521 8.0263 8.0263 8.5195 8.5195 k = 0.0541 0.0816 0.5999 ( 1638 PWs) bands (ev): -18.2536 -18.2536 -9.9866 -9.9866 -5.4270 -5.4270 -5.0311 -5.0311 -3.8409 -3.8409 2.9582 2.9582 4.3155 4.3155 8.0727 8.0727 8.4514 8.4514 k = 0.0608 0.0917 0.5999 ( 1642 PWs) bands (ev): -18.2523 -18.2523 -10.0041 -10.0041 -5.3964 -5.3964 -5.0206 -5.0206 -3.8479 -3.8479 2.9466 2.9466 4.2754 4.2754 8.1241 8.1241 8.3799 8.3799 k = 0.0676 0.1019 0.5999 ( 1642 PWs) bands (ev): -18.2508 -18.2508 -10.0230 -10.0230 -5.3632 -5.3632 -5.0089 -5.0089 -3.8558 -3.8558 2.9342 2.9342 4.2322 4.2322 8.1799 8.1799 8.3056 8.3056 k = 0.0743 0.1121 0.5999 ( 1642 PWs) bands (ev): -18.2492 -18.2492 -10.0432 -10.0432 -5.3275 -5.3275 -4.9961 -4.9961 -3.8645 -3.8645 2.9214 2.9214 4.1864 4.1864 8.2291 8.2291 8.2399 8.2399 k = 0.0811 0.1223 0.5999 ( 1650 PWs) bands (ev): -18.2475 -18.2475 -10.0644 -10.0644 -5.2897 -5.2897 -4.9821 -4.9821 -3.8741 -3.8741 2.9081 2.9081 4.1382 4.1382 8.1511 8.1511 8.3035 8.3035 k = 0.0878 0.1325 0.5999 ( 1664 PWs) bands (ev): -18.2457 -18.2457 -10.0865 -10.0865 -5.2500 -5.2500 -4.9670 -4.9670 -3.8847 -3.8847 2.8948 2.8948 4.0880 4.0880 8.0717 8.0717 8.3705 8.3705 k = 0.0946 0.1427 0.5999 ( 1660 PWs) bands (ev): -18.2438 -18.2438 -10.1093 -10.1093 -5.2087 -5.2087 -4.9509 -4.9509 -3.8960 -3.8960 2.8815 2.8815 4.0364 4.0364 7.9917 7.9917 8.4407 8.4407 k = 0.1014 0.1529 0.5999 ( 1660 PWs) bands (ev): -18.2418 -18.2418 -10.1325 -10.1325 -5.1660 -5.1660 -4.9337 -4.9337 -3.9083 -3.9083 2.8685 2.8685 3.9834 3.9834 7.9113 7.9113 8.5136 8.5136 k = 0.1081 0.1631 0.5999 ( 1654 PWs) bands (ev): -18.2398 -18.2398 -10.1560 -10.1560 -5.1225 -5.1225 -4.9155 -4.9155 -3.9215 -3.9215 2.8559 2.8559 3.9296 3.9296 7.8310 7.8310 8.5890 8.5890 k = 0.1149 0.1733 0.5999 ( 1654 PWs) bands (ev): -18.2378 -18.2378 -10.1796 -10.1796 -5.0783 -5.0783 -4.8963 -4.8963 -3.9356 -3.9356 2.8440 2.8440 3.8751 3.8751 7.7511 7.7511 8.6667 8.6667 k = 0.1216 0.1835 0.5999 ( 1658 PWs) bands (ev): -18.2357 -18.2357 -10.2032 -10.2032 -5.0337 -5.0337 -4.8762 -4.8762 -3.9506 -3.9506 2.8329 2.8329 3.8202 3.8202 7.6720 7.6720 8.7463 8.7463 k = 0.1284 0.1937 0.5999 ( 1658 PWs) bands (ev): -18.2336 -18.2336 -10.2266 -10.2266 -4.9891 -4.9891 -4.8552 -4.8552 -3.9665 -3.9665 2.8229 2.8229 3.7652 3.7652 7.5943 7.5943 8.8277 8.8277 k = 0.1351 0.2039 0.5999 ( 1650 PWs) bands (ev): -18.2315 -18.2315 -10.2496 -10.2496 -4.9447 -4.9447 -4.8333 -4.8333 -3.9832 -3.9832 2.8140 2.8140 3.7104 3.7104 7.5181 7.5181 8.9107 8.9107 k = 0.1419 0.2141 0.5999 ( 1654 PWs) bands (ev): -18.2295 -18.2295 -10.2721 -10.2721 -4.9010 -4.9010 -4.8107 -4.8107 -4.0009 -4.0009 2.8065 2.8065 3.6558 3.6558 7.4439 7.4439 8.9950 8.9950 k = 0.1486 0.2243 0.5999 ( 1654 PWs) bands (ev): -18.2274 -18.2274 -10.2939 -10.2939 -4.8581 -4.8581 -4.7872 -4.7872 -4.0195 -4.0195 2.8006 2.8006 3.6019 3.6019 7.3721 7.3721 9.0804 9.0804 k = 0.1554 0.2345 0.5999 ( 1654 PWs) bands (ev): -18.2254 -18.2254 -10.3149 -10.3149 -4.8163 -4.8163 -4.7631 -4.7631 -4.0389 -4.0389 2.7963 2.7963 3.5486 3.5486 7.3030 7.3030 9.1669 9.1669 k = 0.1622 0.2447 0.5999 ( 1654 PWs) bands (ev): -18.2235 -18.2235 -10.3350 -10.3350 -4.7760 -4.7760 -4.7383 -4.7383 -4.0591 -4.0591 2.7938 2.7938 3.4963 3.4963 7.2370 7.2370 9.2541 9.2541 k = 0.1689 0.2548 0.5999 ( 1654 PWs) bands (ev): -18.2217 -18.2217 -10.3541 -10.3541 -4.7375 -4.7375 -4.7128 -4.7128 -4.0802 -4.0802 2.7931 2.7931 3.4451 3.4451 7.1743 7.1743 9.3421 9.3421 k = 0.1757 0.2650 0.5999 ( 1654 PWs) bands (ev): -18.2199 -18.2199 -10.3720 -10.3720 -4.7011 -4.7011 -4.6867 -4.6867 -4.1020 -4.1020 2.7945 2.7945 3.3951 3.3951 7.1153 7.1153 9.4306 9.4306 k = 0.1824 0.2752 0.5999 ( 1650 PWs) bands (ev): -18.2183 -18.2183 -10.3887 -10.3887 -4.6672 -4.6672 -4.6598 -4.6598 -4.1246 -4.1246 2.7980 2.7980 3.3465 3.3465 7.0604 7.0604 9.5195 9.5195 k = 0.1892 0.2854 0.5999 ( 1652 PWs) bands (ev): -18.2168 -18.2168 -10.4040 -10.4040 -4.6366 -4.6366 -4.6316 -4.6316 -4.1480 -4.1480 2.8037 2.8037 3.2993 3.2993 7.0098 7.0098 9.6085 9.6085 k = 0.1959 0.2956 0.5999 ( 1652 PWs) bands (ev): -18.2154 -18.2154 -10.4180 -10.4180 -4.6085 -4.6085 -4.6033 -4.6033 -4.1720 -4.1720 2.8116 2.8116 3.2538 3.2538 6.9637 6.9637 9.6977 9.6977 k = 0.2027 0.3058 0.5999 ( 1652 PWs) bands (ev): -18.2141 -18.2141 -10.4305 -10.4305 -4.5815 -4.5815 -4.5765 -4.5765 -4.1966 -4.1966 2.8218 2.8218 3.2101 3.2101 6.9225 6.9225 9.7869 9.7869 k = 0.2095 0.3160 0.5999 ( 1648 PWs) bands (ev): -18.2130 -18.2130 -10.4414 -10.4414 -4.5569 -4.5569 -4.5503 -4.5503 -4.2219 -4.2219 2.8344 2.8344 3.1681 3.1681 6.8863 6.8863 9.8758 9.8758 k = 0.2162 0.3262 0.5999 ( 1640 PWs) bands (ev): -18.2120 -18.2120 -10.4507 -10.4507 -4.5363 -4.5363 -4.5230 -4.5230 -4.2477 -4.2477 2.8493 2.8493 3.1282 3.1282 6.8553 6.8553 9.9644 9.9644 k = 0.2230 0.3364 0.5999 ( 1640 PWs) bands (ev): -18.2113 -18.2113 -10.4584 -10.4584 -4.5196 -4.5196 -4.4951 -4.4951 -4.2740 -4.2740 2.8667 2.8667 3.0902 3.0902 6.8297 6.8297 10.0524 10.0524 k = 0.2297 0.3466 0.5999 ( 1642 PWs) bands (ev): -18.2106 -18.2106 -10.4645 -10.4645 -4.5066 -4.5066 -4.4671 -4.4671 -4.3007 -4.3007 2.8864 2.8864 3.0544 3.0544 6.8096 6.8096 10.1398 10.1398 k = 0.2365 0.3568 0.5999 ( 1648 PWs) bands (ev): -18.2102 -18.2102 -10.4688 -10.4688 -4.4972 -4.4972 -4.4391 -4.4391 -4.3277 -4.3277 2.9085 2.9085 3.0207 3.0207 6.7952 6.7952 10.2263 10.2263 k = 0.2432 0.3670 0.5999 ( 1656 PWs) bands (ev): -18.2099 -18.2099 -10.4714 -10.4714 -4.4916 -4.4916 -4.4113 -4.4113 -4.3550 -4.3550 2.9328 2.9328 2.9893 2.9893 6.7865 6.7865 10.3118 10.3118 k = 0.2500 0.3772 0.5999 ( 1656 PWs) bands (ev): -18.2098 -18.2098 -10.4723 -10.4723 -4.4897 -4.4897 -4.3873 -4.3873 -4.3788 -4.3788 2.9564 2.9564 2.9634 2.9634 6.7836 6.7836 10.3955 10.3974 Writing output data file HCN.save init_run : 0.46s CPU 0.28s WALL ( 1 calls) electrons : 88.88s CPU 47.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.20s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 88.84s CPU 47.66s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 1 calls) v_h : 0.02s CPU 0.01s WALL ( 1 calls) v_xc : 0.08s CPU 0.04s WALL ( 1 calls) newd : 0.02s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 422 calls) cegterg : 80.40s CPU 42.50s WALL ( 436 calls) Called by sum_band: Called by *egterg: h_psi : 44.09s CPU 23.86s WALL ( 6071 calls) s_psi : 0.50s CPU 0.26s WALL ( 6071 calls) g_psi : 0.08s CPU 0.04s WALL ( 5213 calls) cdiaghg : 36.28s CPU 18.87s WALL ( 5635 calls) cegterg:over : 1.87s CPU 0.99s WALL ( 5213 calls) cegterg:upda : 1.54s CPU 0.83s WALL ( 5213 calls) cegterg:last : 0.91s CPU 0.45s WALL ( 1182 calls) cdiaghg:chol : 1.81s CPU 0.95s WALL ( 5635 calls) cdiaghg:inve : 0.37s CPU 0.20s WALL ( 5635 calls) cdiaghg:para : 2.61s CPU 1.28s WALL ( 11270 calls) Called by h_psi: h_psi:vloc : 42.41s CPU 22.99s WALL ( 6071 calls) h_psi:vnl : 1.62s CPU 0.83s WALL ( 6071 calls) add_vuspsi : 0.62s CPU 0.33s WALL ( 6071 calls) General routines calbec : 0.95s CPU 0.48s WALL ( 6071 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.03s CPU 0.01s WALL ( 4 calls) fftw : 40.24s CPU 21.86s WALL ( 253320 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.36s CPU 0.28s WALL ( 844 calls) Parallel routines fft_scatter : 16.19s CPU 8.93s WALL ( 253343 calls) PWSCF : 1m35.57s CPU 1m 8.62s WALL This run was terminated on: 15:42:54 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=