Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:55 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: ./HCl.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 26 21 6 840 619 102 Max 27 22 7 843 633 107 Sum 941 767 231 30269 22489 3723 bravais-lattice index = 14 lattice parameter (alat) = 7.2861 a.u. unit-cell volume = 533.6157 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.286078 celldm(2)= 1.000000 celldm(3)= 1.393548 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.141227 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.141227 0.989977 0.000000 ) a(3) = ( 0.000000 0.000000 1.393548 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.142656 -0.000000 ) b(2) = ( 0.000000 1.010124 -0.000000 ) b(3) = ( 0.000000 0.000000 0.717593 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6967739 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 438 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 2) = ( 0.0079659 0.0091829 -0.0000000), wk = 0.0022831 k( 3) = ( 0.0159318 0.0183659 -0.0000000), wk = 0.0022831 k( 4) = ( 0.0238977 0.0275488 -0.0000000), wk = 0.0022831 k( 5) = ( 0.0318636 0.0367318 -0.0000000), wk = 0.0022831 k( 6) = ( 0.0398295 0.0459147 -0.0000000), wk = 0.0022831 k( 7) = ( 0.0477955 0.0550977 -0.0000000), wk = 0.0022831 k( 8) = ( 0.0557614 0.0642806 -0.0000000), wk = 0.0022831 k( 9) = ( 0.0637273 0.0734636 -0.0000000), wk = 0.0022831 k( 10) = ( 0.0716932 0.0826465 -0.0000000), wk = 0.0022831 k( 11) = ( 0.0796591 0.0918295 -0.0000000), wk = 0.0022831 k( 12) = ( 0.0876250 0.1010124 -0.0000000), wk = 0.0022831 k( 13) = ( 0.0955909 0.1101954 -0.0000000), wk = 0.0022831 k( 14) = ( 0.1035568 0.1193783 -0.0000000), wk = 0.0022831 k( 15) = ( 0.1115228 0.1285613 -0.0000000), wk = 0.0022831 k( 16) = ( 0.1194887 0.1377442 -0.0000000), wk = 0.0022831 k( 17) = ( 0.1274546 0.1469271 -0.0000000), wk = 0.0022831 k( 18) = ( 0.1354205 0.1561101 -0.0000000), wk = 0.0022831 k( 19) = ( 0.1433864 0.1652930 -0.0000000), wk = 0.0022831 k( 20) = ( 0.1513523 0.1744760 -0.0000000), wk = 0.0022831 k( 21) = ( 0.1593182 0.1836589 -0.0000000), wk = 0.0022831 k( 22) = ( 0.1672841 0.1928419 -0.0000000), wk = 0.0022831 k( 23) = ( 0.1752500 0.2020248 -0.0000000), wk = 0.0022831 k( 24) = ( 0.1832159 0.2112078 -0.0000000), wk = 0.0022831 k( 25) = ( 0.1911819 0.2203907 -0.0000000), wk = 0.0022831 k( 26) = ( 0.1991478 0.2295737 -0.0000000), wk = 0.0022831 k( 27) = ( 0.2071137 0.2387566 -0.0000000), wk = 0.0022831 k( 28) = ( 0.2150796 0.2479396 -0.0000000), wk = 0.0022831 k( 29) = ( 0.2230455 0.2571225 -0.0000000), wk = 0.0022831 k( 30) = ( 0.2310114 0.2663055 -0.0000000), wk = 0.0022831 k( 31) = ( 0.2389773 0.2754884 -0.0000000), wk = 0.0022831 k( 32) = ( 0.2469432 0.2846714 -0.0000000), wk = 0.0022831 k( 33) = ( 0.2549091 0.2938543 -0.0000000), wk = 0.0022831 k( 34) = ( 0.2628751 0.3030373 -0.0000000), wk = 0.0022831 k( 35) = ( 0.2708410 0.3122202 -0.0000000), wk = 0.0022831 k( 36) = ( 0.2788069 0.3214031 -0.0000000), wk = 0.0022831 k( 37) = ( 0.2867728 0.3305861 -0.0000000), wk = 0.0022831 k( 38) = ( 0.2947387 0.3397690 -0.0000000), wk = 0.0022831 k( 39) = ( 0.3027046 0.3489520 -0.0000000), wk = 0.0022831 k( 40) = ( 0.3106705 0.3581349 -0.0000000), wk = 0.0022831 k( 41) = ( 0.3186364 0.3673179 -0.0000000), wk = 0.0022831 k( 42) = ( 0.3266023 0.3765008 -0.0000000), wk = 0.0022831 k( 43) = ( 0.3345683 0.3856838 -0.0000000), wk = 0.0022831 k( 44) = ( 0.3425342 0.3948667 -0.0000000), wk = 0.0022831 k( 45) = ( 0.3505001 0.4040497 -0.0000000), wk = 0.0022831 k( 46) = ( 0.3584660 0.4132326 -0.0000000), wk = 0.0022831 k( 47) = ( 0.3664319 0.4224156 -0.0000000), wk = 0.0022831 k( 48) = ( 0.3743978 0.4315985 -0.0000000), wk = 0.0022831 k( 49) = ( 0.3823637 0.4407815 -0.0000000), wk = 0.0022831 k( 50) = ( 0.3903296 0.4499644 -0.0000000), wk = 0.0022831 k( 51) = ( 0.3982955 0.4591474 -0.0000000), wk = 0.0022831 k( 52) = ( 0.4062615 0.4683303 -0.0000000), wk = 0.0022831 k( 53) = ( 0.4142274 0.4775132 -0.0000000), wk = 0.0022831 k( 54) = ( 0.4221933 0.4866962 -0.0000000), wk = 0.0022831 k( 55) = ( 0.4301592 0.4958791 -0.0000000), wk = 0.0022831 k( 56) = ( 0.4381251 0.5050621 -0.0000000), wk = 0.0022831 k( 57) = ( 0.4381251 0.5050621 -0.0000000), wk = 0.0022831 k( 58) = ( 0.4259550 0.5050621 -0.0000000), wk = 0.0022831 k( 59) = ( 0.4137848 0.5050621 -0.0000000), wk = 0.0022831 k( 60) = ( 0.4016147 0.5050621 -0.0000000), wk = 0.0022831 k( 61) = ( 0.3894445 0.5050621 -0.0000000), wk = 0.0022831 k( 62) = ( 0.3772744 0.5050621 -0.0000000), wk = 0.0022831 k( 63) = ( 0.3651043 0.5050621 -0.0000000), wk = 0.0022831 k( 64) = ( 0.3529341 0.5050621 -0.0000000), wk = 0.0022831 k( 65) = ( 0.3407640 0.5050621 -0.0000000), wk = 0.0022831 k( 66) = ( 0.3285938 0.5050621 -0.0000000), wk = 0.0022831 k( 67) = ( 0.3164237 0.5050621 -0.0000000), wk = 0.0022831 k( 68) = ( 0.3042535 0.5050621 -0.0000000), wk = 0.0022831 k( 69) = ( 0.2920834 0.5050621 -0.0000000), wk = 0.0022831 k( 70) = ( 0.2799133 0.5050621 -0.0000000), wk = 0.0022831 k( 71) = ( 0.2677431 0.5050621 -0.0000000), wk = 0.0022831 k( 72) = ( 0.2555730 0.5050621 -0.0000000), wk = 0.0022831 k( 73) = ( 0.2434028 0.5050621 -0.0000000), wk = 0.0022831 k( 74) = ( 0.2312327 0.5050621 -0.0000000), wk = 0.0022831 k( 75) = ( 0.2190625 0.5050621 -0.0000000), wk = 0.0022831 k( 76) = ( 0.2068924 0.5050621 -0.0000000), wk = 0.0022831 k( 77) = ( 0.1947223 0.5050621 -0.0000000), wk = 0.0022831 k( 78) = ( 0.1825521 0.5050621 -0.0000000), wk = 0.0022831 k( 79) = ( 0.1703820 0.5050621 -0.0000000), wk = 0.0022831 k( 80) = ( 0.1582118 0.5050621 -0.0000000), wk = 0.0022831 k( 81) = ( 0.1460417 0.5050621 -0.0000000), wk = 0.0022831 k( 82) = ( 0.1338716 0.5050621 -0.0000000), wk = 0.0022831 k( 83) = ( 0.1217014 0.5050621 -0.0000000), wk = 0.0022831 k( 84) = ( 0.1095313 0.5050621 -0.0000000), wk = 0.0022831 k( 85) = ( 0.0973611 0.5050621 -0.0000000), wk = 0.0022831 k( 86) = ( 0.0851910 0.5050621 -0.0000000), wk = 0.0022831 k( 87) = ( 0.0730208 0.5050621 -0.0000000), wk = 0.0022831 k( 88) = ( 0.0608507 0.5050621 -0.0000000), wk = 0.0022831 k( 89) = ( 0.0486806 0.5050621 -0.0000000), wk = 0.0022831 k( 90) = ( 0.0365104 0.5050621 -0.0000000), wk = 0.0022831 k( 91) = ( 0.0243403 0.5050621 -0.0000000), wk = 0.0022831 k( 92) = ( 0.0121701 0.5050621 -0.0000000), wk = 0.0022831 k( 93) = ( 0.0000000 0.5050621 -0.0000000), wk = 0.0022831 k( 94) = ( 0.0000000 0.5050621 -0.0000000), wk = 0.0022831 k( 95) = ( 0.0000000 0.5050621 0.0119599), wk = 0.0022831 k( 96) = ( 0.0000000 0.5050621 0.0239198), wk = 0.0022831 k( 97) = ( 0.0000000 0.5050621 0.0358796), wk = 0.0022831 k( 98) = ( 0.0000000 0.5050621 0.0478395), wk = 0.0022831 k( 99) = ( 0.0000000 0.5050621 0.0597994), wk = 0.0022831 k( 100) = ( 0.0000000 0.5050621 0.0717593), wk = 0.0022831 k( 101) = ( 0.0000000 0.5050621 0.0837192), wk = 0.0022831 k( 102) = ( 0.0000000 0.5050621 0.0956791), wk = 0.0022831 k( 103) = ( 0.0000000 0.5050621 0.1076389), wk = 0.0022831 k( 104) = ( 0.0000000 0.5050621 0.1195988), wk = 0.0022831 k( 105) = ( 0.0000000 0.5050621 0.1315587), wk = 0.0022831 k( 106) = ( 0.0000000 0.5050621 0.1435186), wk = 0.0022831 k( 107) = ( 0.0000000 0.5050621 0.1554785), wk = 0.0022831 k( 108) = ( 0.0000000 0.5050621 0.1674384), wk = 0.0022831 k( 109) = ( 0.0000000 0.5050621 0.1793982), wk = 0.0022831 k( 110) = ( 0.0000000 0.5050621 0.1913581), wk = 0.0022831 k( 111) = ( 0.0000000 0.5050621 0.2033180), wk = 0.0022831 k( 112) = ( 0.0000000 0.5050621 0.2152779), wk = 0.0022831 k( 113) = ( 0.0000000 0.5050621 0.2272378), wk = 0.0022831 k( 114) = ( 0.0000000 0.5050621 0.2391976), wk = 0.0022831 k( 115) = ( 0.0000000 0.5050621 0.2511575), wk = 0.0022831 k( 116) = ( 0.0000000 0.5050621 0.2631174), wk = 0.0022831 k( 117) = ( 0.0000000 0.5050621 0.2750773), wk = 0.0022831 k( 118) = ( 0.0000000 0.5050621 0.2870372), wk = 0.0022831 k( 119) = ( 0.0000000 0.5050621 0.2989971), wk = 0.0022831 k( 120) = ( 0.0000000 0.5050621 0.3109569), wk = 0.0022831 k( 121) = ( 0.0000000 0.5050621 0.3229168), wk = 0.0022831 k( 122) = ( 0.0000000 0.5050621 0.3348767), wk = 0.0022831 k( 123) = ( 0.0000000 0.5050621 0.3468366), wk = 0.0022831 k( 124) = ( 0.0000000 0.5050621 0.3587965), wk = 0.0022831 k( 125) = ( 0.0000000 0.5050621 0.3587965), wk = 0.0022831 k( 126) = ( 0.0121701 0.5050621 0.3587965), wk = 0.0022831 k( 127) = ( 0.0243403 0.5050621 0.3587965), wk = 0.0022831 k( 128) = ( 0.0365104 0.5050621 0.3587965), wk = 0.0022831 k( 129) = ( 0.0486806 0.5050621 0.3587965), wk = 0.0022831 k( 130) = ( 0.0608507 0.5050621 0.3587965), wk = 0.0022831 k( 131) = ( 0.0730208 0.5050621 0.3587965), wk = 0.0022831 k( 132) = ( 0.0851910 0.5050621 0.3587965), wk = 0.0022831 k( 133) = ( 0.0973611 0.5050621 0.3587965), wk = 0.0022831 k( 134) = ( 0.1095313 0.5050621 0.3587965), wk = 0.0022831 k( 135) = ( 0.1217014 0.5050621 0.3587965), wk = 0.0022831 k( 136) = ( 0.1338716 0.5050621 0.3587965), wk = 0.0022831 k( 137) = ( 0.1460417 0.5050621 0.3587965), wk = 0.0022831 k( 138) = ( 0.1582118 0.5050621 0.3587965), wk = 0.0022831 k( 139) = ( 0.1703820 0.5050621 0.3587965), wk = 0.0022831 k( 140) = ( 0.1825521 0.5050621 0.3587965), wk = 0.0022831 k( 141) = ( 0.1947223 0.5050621 0.3587965), wk = 0.0022831 k( 142) = ( 0.2068924 0.5050621 0.3587965), wk = 0.0022831 k( 143) = ( 0.2190625 0.5050621 0.3587965), wk = 0.0022831 k( 144) = ( 0.2312327 0.5050621 0.3587965), wk = 0.0022831 k( 145) = ( 0.2434028 0.5050621 0.3587965), wk = 0.0022831 k( 146) = ( 0.2555730 0.5050621 0.3587965), wk = 0.0022831 k( 147) = ( 0.2677431 0.5050621 0.3587965), wk = 0.0022831 k( 148) = ( 0.2799133 0.5050621 0.3587965), wk = 0.0022831 k( 149) = ( 0.2920834 0.5050621 0.3587965), wk = 0.0022831 k( 150) = ( 0.3042535 0.5050621 0.3587965), wk = 0.0022831 k( 151) = ( 0.3164237 0.5050621 0.3587965), wk = 0.0022831 k( 152) = ( 0.3285938 0.5050621 0.3587965), wk = 0.0022831 k( 153) = ( 0.3407640 0.5050621 0.3587965), wk = 0.0022831 k( 154) = ( 0.3529341 0.5050621 0.3587965), wk = 0.0022831 k( 155) = ( 0.3651043 0.5050621 0.3587965), wk = 0.0022831 k( 156) = ( 0.3772744 0.5050621 0.3587965), wk = 0.0022831 k( 157) = ( 0.3894445 0.5050621 0.3587965), wk = 0.0022831 k( 158) = ( 0.4016147 0.5050621 0.3587965), wk = 0.0022831 k( 159) = ( 0.4137848 0.5050621 0.3587965), wk = 0.0022831 k( 160) = ( 0.4259550 0.5050621 0.3587965), wk = 0.0022831 k( 161) = ( 0.4381251 0.5050621 0.3587965), wk = 0.0022831 k( 162) = ( 0.4381251 0.5050621 0.3587965), wk = 0.0022831 k( 163) = ( 0.4301592 0.4958791 0.3587965), wk = 0.0022831 k( 164) = ( 0.4221933 0.4866962 0.3587965), wk = 0.0022831 k( 165) = ( 0.4142274 0.4775132 0.3587965), wk = 0.0022831 k( 166) = ( 0.4062615 0.4683303 0.3587965), wk = 0.0022831 k( 167) = ( 0.3982955 0.4591474 0.3587965), wk = 0.0022831 k( 168) = ( 0.3903296 0.4499644 0.3587965), wk = 0.0022831 k( 169) = ( 0.3823637 0.4407815 0.3587965), wk = 0.0022831 k( 170) = ( 0.3743978 0.4315985 0.3587965), wk = 0.0022831 k( 171) = ( 0.3664319 0.4224156 0.3587965), wk = 0.0022831 k( 172) = ( 0.3584660 0.4132326 0.3587965), wk = 0.0022831 k( 173) = ( 0.3505001 0.4040497 0.3587965), wk = 0.0022831 k( 174) = ( 0.3425342 0.3948667 0.3587965), wk = 0.0022831 k( 175) = ( 0.3345683 0.3856838 0.3587965), wk = 0.0022831 k( 176) = ( 0.3266023 0.3765008 0.3587965), wk = 0.0022831 k( 177) = ( 0.3186364 0.3673179 0.3587965), wk = 0.0022831 k( 178) = ( 0.3106705 0.3581349 0.3587965), wk = 0.0022831 k( 179) = ( 0.3027046 0.3489520 0.3587965), wk = 0.0022831 k( 180) = ( 0.2947387 0.3397690 0.3587965), wk = 0.0022831 k( 181) = ( 0.2867728 0.3305861 0.3587965), wk = 0.0022831 k( 182) = ( 0.2788069 0.3214031 0.3587965), wk = 0.0022831 k( 183) = ( 0.2708410 0.3122202 0.3587965), wk = 0.0022831 k( 184) = ( 0.2628751 0.3030373 0.3587965), wk = 0.0022831 k( 185) = ( 0.2549091 0.2938543 0.3587965), wk = 0.0022831 k( 186) = ( 0.2469432 0.2846714 0.3587965), wk = 0.0022831 k( 187) = ( 0.2389773 0.2754884 0.3587965), wk = 0.0022831 k( 188) = ( 0.2310114 0.2663055 0.3587965), wk = 0.0022831 k( 189) = ( 0.2230455 0.2571225 0.3587965), wk = 0.0022831 k( 190) = ( 0.2150796 0.2479396 0.3587965), wk = 0.0022831 k( 191) = ( 0.2071137 0.2387566 0.3587965), wk = 0.0022831 k( 192) = ( 0.1991478 0.2295737 0.3587965), wk = 0.0022831 k( 193) = ( 0.1911819 0.2203907 0.3587965), wk = 0.0022831 k( 194) = ( 0.1832159 0.2112078 0.3587965), wk = 0.0022831 k( 195) = ( 0.1752500 0.2020248 0.3587965), wk = 0.0022831 k( 196) = ( 0.1672841 0.1928419 0.3587965), wk = 0.0022831 k( 197) = ( 0.1593182 0.1836589 0.3587965), wk = 0.0022831 k( 198) = ( 0.1513523 0.1744760 0.3587965), wk = 0.0022831 k( 199) = ( 0.1433864 0.1652930 0.3587965), wk = 0.0022831 k( 200) = ( 0.1354205 0.1561101 0.3587965), wk = 0.0022831 k( 201) = ( 0.1274546 0.1469271 0.3587965), wk = 0.0022831 k( 202) = ( 0.1194887 0.1377442 0.3587965), wk = 0.0022831 k( 203) = ( 0.1115228 0.1285613 0.3587965), wk = 0.0022831 k( 204) = ( 0.1035568 0.1193783 0.3587965), wk = 0.0022831 k( 205) = ( 0.0955909 0.1101954 0.3587965), wk = 0.0022831 k( 206) = ( 0.0876250 0.1010124 0.3587965), wk = 0.0022831 k( 207) = ( 0.0796591 0.0918295 0.3587965), wk = 0.0022831 k( 208) = ( 0.0716932 0.0826465 0.3587965), wk = 0.0022831 k( 209) = ( 0.0637273 0.0734636 0.3587965), wk = 0.0022831 k( 210) = ( 0.0557614 0.0642806 0.3587965), wk = 0.0022831 k( 211) = ( 0.0477955 0.0550977 0.3587965), wk = 0.0022831 k( 212) = ( 0.0398295 0.0459147 0.3587965), wk = 0.0022831 k( 213) = ( 0.0318636 0.0367318 0.3587965), wk = 0.0022831 k( 214) = ( 0.0238977 0.0275488 0.3587965), wk = 0.0022831 k( 215) = ( 0.0159318 0.0183659 0.3587965), wk = 0.0022831 k( 216) = ( 0.0079659 0.0091829 0.3587965), wk = 0.0022831 k( 217) = ( 0.0000000 0.0000000 0.3587965), wk = 0.0022831 k( 218) = ( 0.0000000 0.0000000 0.3587965), wk = 0.0022831 k( 219) = ( 0.0000000 0.0000000 0.3468366), wk = 0.0022831 k( 220) = ( 0.0000000 0.0000000 0.3348767), wk = 0.0022831 k( 221) = ( 0.0000000 0.0000000 0.3229168), wk = 0.0022831 k( 222) = ( 0.0000000 0.0000000 0.3109569), wk = 0.0022831 k( 223) = ( 0.0000000 0.0000000 0.2989971), wk = 0.0022831 k( 224) = ( 0.0000000 0.0000000 0.2870372), wk = 0.0022831 k( 225) = ( 0.0000000 0.0000000 0.2750773), wk = 0.0022831 k( 226) = ( 0.0000000 0.0000000 0.2631174), wk = 0.0022831 k( 227) = ( 0.0000000 0.0000000 0.2511575), wk = 0.0022831 k( 228) = ( 0.0000000 0.0000000 0.2391976), wk = 0.0022831 k( 229) = ( 0.0000000 0.0000000 0.2272378), wk = 0.0022831 k( 230) = ( 0.0000000 0.0000000 0.2152779), wk = 0.0022831 k( 231) = ( 0.0000000 0.0000000 0.2033180), wk = 0.0022831 k( 232) = ( 0.0000000 0.0000000 0.1913581), wk = 0.0022831 k( 233) = ( 0.0000000 0.0000000 0.1793982), wk = 0.0022831 k( 234) = ( 0.0000000 0.0000000 0.1674384), wk = 0.0022831 k( 235) = ( 0.0000000 0.0000000 0.1554785), wk = 0.0022831 k( 236) = ( 0.0000000 0.0000000 0.1435186), wk = 0.0022831 k( 237) = ( 0.0000000 0.0000000 0.1315587), wk = 0.0022831 k( 238) = ( 0.0000000 0.0000000 0.1195988), wk = 0.0022831 k( 239) = ( 0.0000000 0.0000000 0.1076389), wk = 0.0022831 k( 240) = ( 0.0000000 0.0000000 0.0956791), wk = 0.0022831 k( 241) = ( 0.0000000 0.0000000 0.0837192), wk = 0.0022831 k( 242) = ( 0.0000000 0.0000000 0.0717593), wk = 0.0022831 k( 243) = ( 0.0000000 0.0000000 0.0597994), wk = 0.0022831 k( 244) = ( 0.0000000 0.0000000 0.0478395), wk = 0.0022831 k( 245) = ( 0.0000000 0.0000000 0.0358796), wk = 0.0022831 k( 246) = ( 0.0000000 0.0000000 0.0239198), wk = 0.0022831 k( 247) = ( 0.0000000 0.0000000 0.0119599), wk = 0.0022831 k( 248) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 249) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 250) = ( -0.0092593 0.0080321 0.0000000), wk = 0.0022831 k( 251) = ( -0.0185185 0.0160642 0.0000000), wk = 0.0022831 k( 252) = ( -0.0277778 0.0240963 0.0000000), wk = 0.0022831 k( 253) = ( -0.0370370 0.0321284 0.0000000), wk = 0.0022831 k( 254) = ( -0.0462963 0.0401606 0.0000000), wk = 0.0022831 k( 255) = ( -0.0555556 0.0481927 0.0000000), wk = 0.0022831 k( 256) = ( -0.0648148 0.0562248 0.0000000), wk = 0.0022831 k( 257) = ( -0.0740741 0.0642569 0.0000000), wk = 0.0022831 k( 258) = ( -0.0833333 0.0722890 0.0000000), wk = 0.0022831 k( 259) = ( -0.0925926 0.0803211 0.0000000), wk = 0.0022831 k( 260) = ( -0.1018518 0.0883532 0.0000000), wk = 0.0022831 k( 261) = ( -0.1111111 0.0963853 0.0000000), wk = 0.0022831 k( 262) = ( -0.1203704 0.1044174 0.0000000), wk = 0.0022831 k( 263) = ( -0.1296296 0.1124495 0.0000000), wk = 0.0022831 k( 264) = ( -0.1388889 0.1204816 0.0000000), wk = 0.0022831 k( 265) = ( -0.1481482 0.1285138 0.0000000), wk = 0.0022831 k( 266) = ( -0.1574074 0.1365459 0.0000000), wk = 0.0022831 k( 267) = ( -0.1666667 0.1445780 0.0000000), wk = 0.0022831 k( 268) = ( -0.1759259 0.1526101 0.0000000), wk = 0.0022831 k( 269) = ( -0.1851852 0.1606422 0.0000000), wk = 0.0022831 k( 270) = ( -0.1944444 0.1686743 0.0000000), wk = 0.0022831 k( 271) = ( -0.2037037 0.1767064 0.0000000), wk = 0.0022831 k( 272) = ( -0.2129630 0.1847385 0.0000000), wk = 0.0022831 k( 273) = ( -0.2222222 0.1927706 0.0000000), wk = 0.0022831 k( 274) = ( -0.2314815 0.2008027 0.0000000), wk = 0.0022831 k( 275) = ( -0.2407407 0.2088348 0.0000000), wk = 0.0022831 k( 276) = ( -0.2500000 0.2168670 0.0000000), wk = 0.0022831 k( 277) = ( -0.2592593 0.2248991 0.0000000), wk = 0.0022831 k( 278) = ( -0.2685185 0.2329312 0.0000000), wk = 0.0022831 k( 279) = ( -0.2777778 0.2409633 0.0000000), wk = 0.0022831 k( 280) = ( -0.2870370 0.2489954 0.0000000), wk = 0.0022831 k( 281) = ( -0.2962963 0.2570275 0.0000000), wk = 0.0022831 k( 282) = ( -0.3055556 0.2650596 0.0000000), wk = 0.0022831 k( 283) = ( -0.3148148 0.2730917 0.0000000), wk = 0.0022831 k( 284) = ( -0.3240741 0.2811238 0.0000000), wk = 0.0022831 k( 285) = ( -0.3333333 0.2891559 0.0000000), wk = 0.0022831 k( 286) = ( -0.3425926 0.2971880 0.0000000), wk = 0.0022831 k( 287) = ( -0.3518519 0.3052202 0.0000000), wk = 0.0022831 k( 288) = ( -0.3611111 0.3132523 0.0000000), wk = 0.0022831 k( 289) = ( -0.3703704 0.3212844 0.0000000), wk = 0.0022831 k( 290) = ( -0.3796296 0.3293165 0.0000000), wk = 0.0022831 k( 291) = ( -0.3888889 0.3373486 0.0000000), wk = 0.0022831 k( 292) = ( -0.3981481 0.3453807 0.0000000), wk = 0.0022831 k( 293) = ( -0.4074074 0.3534128 0.0000000), wk = 0.0022831 k( 294) = ( -0.4166667 0.3614449 0.0000000), wk = 0.0022831 k( 295) = ( -0.4259259 0.3694770 0.0000000), wk = 0.0022831 k( 296) = ( -0.4351852 0.3775091 0.0000000), wk = 0.0022831 k( 297) = ( -0.4444444 0.3855412 0.0000000), wk = 0.0022831 k( 298) = ( -0.4537037 0.3935734 0.0000000), wk = 0.0022831 k( 299) = ( -0.4629630 0.4016055 0.0000000), wk = 0.0022831 k( 300) = ( -0.4722222 0.4096376 0.0000000), wk = 0.0022831 k( 301) = ( -0.4814815 0.4176697 0.0000000), wk = 0.0022831 k( 302) = ( -0.4907407 0.4257018 0.0000000), wk = 0.0022831 k( 303) = ( -0.5000000 0.4337339 0.0000000), wk = 0.0022831 k( 304) = ( -0.5000000 0.4337339 0.0000000), wk = 0.0022831 k( 305) = ( -0.4922656 0.4426499 -0.0000000), wk = 0.0022831 k( 306) = ( -0.4845313 0.4515659 -0.0000000), wk = 0.0022831 k( 307) = ( -0.4767969 0.4604820 -0.0000000), wk = 0.0022831 k( 308) = ( -0.4690626 0.4693980 -0.0000000), wk = 0.0022831 k( 309) = ( -0.4613282 0.4783140 -0.0000000), wk = 0.0022831 k( 310) = ( -0.4535938 0.4872300 -0.0000000), wk = 0.0022831 k( 311) = ( -0.4458595 0.4961461 -0.0000000), wk = 0.0022831 k( 312) = ( -0.4381251 0.5050621 -0.0000000), wk = 0.0022831 k( 313) = ( -0.4381251 0.5050621 -0.0000000), wk = 0.0022831 k( 314) = ( -0.4381251 0.5050621 0.0119599), wk = 0.0022831 k( 315) = ( -0.4381251 0.5050621 0.0239198), wk = 0.0022831 k( 316) = ( -0.4381251 0.5050621 0.0358796), wk = 0.0022831 k( 317) = ( -0.4381251 0.5050621 0.0478395), wk = 0.0022831 k( 318) = ( -0.4381251 0.5050621 0.0597994), wk = 0.0022831 k( 319) = ( -0.4381251 0.5050621 0.0717593), wk = 0.0022831 k( 320) = ( -0.4381251 0.5050621 0.0837192), wk = 0.0022831 k( 321) = ( -0.4381251 0.5050621 0.0956791), wk = 0.0022831 k( 322) = ( -0.4381251 0.5050621 0.1076389), wk = 0.0022831 k( 323) = ( -0.4381251 0.5050621 0.1195988), wk = 0.0022831 k( 324) = ( -0.4381251 0.5050621 0.1315587), wk = 0.0022831 k( 325) = ( -0.4381251 0.5050621 0.1435186), wk = 0.0022831 k( 326) = ( -0.4381251 0.5050621 0.1554785), wk = 0.0022831 k( 327) = ( -0.4381251 0.5050621 0.1674384), wk = 0.0022831 k( 328) = ( -0.4381251 0.5050621 0.1793982), wk = 0.0022831 k( 329) = ( -0.4381251 0.5050621 0.1913581), wk = 0.0022831 k( 330) = ( -0.4381251 0.5050621 0.2033180), wk = 0.0022831 k( 331) = ( -0.4381251 0.5050621 0.2152779), wk = 0.0022831 k( 332) = ( -0.4381251 0.5050621 0.2272378), wk = 0.0022831 k( 333) = ( -0.4381251 0.5050621 0.2391976), wk = 0.0022831 k( 334) = ( -0.4381251 0.5050621 0.2511575), wk = 0.0022831 k( 335) = ( -0.4381251 0.5050621 0.2631174), wk = 0.0022831 k( 336) = ( -0.4381251 0.5050621 0.2750773), wk = 0.0022831 k( 337) = ( -0.4381251 0.5050621 0.2870372), wk = 0.0022831 k( 338) = ( -0.4381251 0.5050621 0.2989971), wk = 0.0022831 k( 339) = ( -0.4381251 0.5050621 0.3109569), wk = 0.0022831 k( 340) = ( -0.4381251 0.5050621 0.3229168), wk = 0.0022831 k( 341) = ( -0.4381251 0.5050621 0.3348767), wk = 0.0022831 k( 342) = ( -0.4381251 0.5050621 0.3468366), wk = 0.0022831 k( 343) = ( -0.4381251 0.5050621 0.3587965), wk = 0.0022831 k( 344) = ( -0.4381251 0.5050621 0.3587965), wk = 0.0022831 k( 345) = ( -0.4458595 0.4961461 0.3587965), wk = 0.0022831 k( 346) = ( -0.4535938 0.4872300 0.3587965), wk = 0.0022831 k( 347) = ( -0.4613282 0.4783140 0.3587965), wk = 0.0022831 k( 348) = ( -0.4690626 0.4693980 0.3587965), wk = 0.0022831 k( 349) = ( -0.4767969 0.4604820 0.3587965), wk = 0.0022831 k( 350) = ( -0.4845313 0.4515659 0.3587965), wk = 0.0022831 k( 351) = ( -0.4922656 0.4426499 0.3587965), wk = 0.0022831 k( 352) = ( -0.5000000 0.4337339 0.3587965), wk = 0.0022831 k( 353) = ( -0.5000000 0.4337339 0.3587965), wk = 0.0022831 k( 354) = ( -0.5000000 0.4337339 0.3468366), wk = 0.0022831 k( 355) = ( -0.5000000 0.4337339 0.3348767), wk = 0.0022831 k( 356) = ( -0.5000000 0.4337339 0.3229168), wk = 0.0022831 k( 357) = ( -0.5000000 0.4337339 0.3109569), wk = 0.0022831 k( 358) = ( -0.5000000 0.4337339 0.2989971), wk = 0.0022831 k( 359) = ( -0.5000000 0.4337339 0.2870372), wk = 0.0022831 k( 360) = ( -0.5000000 0.4337339 0.2750773), wk = 0.0022831 k( 361) = ( -0.5000000 0.4337339 0.2631174), wk = 0.0022831 k( 362) = ( -0.5000000 0.4337339 0.2511575), wk = 0.0022831 k( 363) = ( -0.5000000 0.4337339 0.2391976), wk = 0.0022831 k( 364) = ( -0.5000000 0.4337339 0.2272378), wk = 0.0022831 k( 365) = ( -0.5000000 0.4337339 0.2152779), wk = 0.0022831 k( 366) = ( -0.5000000 0.4337339 0.2033180), wk = 0.0022831 k( 367) = ( -0.5000000 0.4337339 0.1913581), wk = 0.0022831 k( 368) = ( -0.5000000 0.4337339 0.1793982), wk = 0.0022831 k( 369) = ( -0.5000000 0.4337339 0.1674384), wk = 0.0022831 k( 370) = ( -0.5000000 0.4337339 0.1554785), wk = 0.0022831 k( 371) = ( -0.5000000 0.4337339 0.1435186), wk = 0.0022831 k( 372) = ( -0.5000000 0.4337339 0.1315587), wk = 0.0022831 k( 373) = ( -0.5000000 0.4337339 0.1195988), wk = 0.0022831 k( 374) = ( -0.5000000 0.4337339 0.1076389), wk = 0.0022831 k( 375) = ( -0.5000000 0.4337339 0.0956791), wk = 0.0022831 k( 376) = ( -0.5000000 0.4337339 0.0837192), wk = 0.0022831 k( 377) = ( -0.5000000 0.4337339 0.0717593), wk = 0.0022831 k( 378) = ( -0.5000000 0.4337339 0.0597994), wk = 0.0022831 k( 379) = ( -0.5000000 0.4337339 0.0478395), wk = 0.0022831 k( 380) = ( -0.5000000 0.4337339 0.0358796), wk = 0.0022831 k( 381) = ( -0.5000000 0.4337339 0.0239198), wk = 0.0022831 k( 382) = ( -0.5000000 0.4337339 0.0119599), wk = 0.0022831 k( 383) = ( -0.5000000 0.4337339 0.0000000), wk = 0.0022831 k( 384) = ( 0.0000000 0.0000000 0.3587965), wk = 0.0022831 k( 385) = ( -0.0092593 0.0080321 0.3587965), wk = 0.0022831 k( 386) = ( -0.0185185 0.0160642 0.3587965), wk = 0.0022831 k( 387) = ( -0.0277778 0.0240963 0.3587965), wk = 0.0022831 k( 388) = ( -0.0370370 0.0321284 0.3587965), wk = 0.0022831 k( 389) = ( -0.0462963 0.0401606 0.3587965), wk = 0.0022831 k( 390) = ( -0.0555556 0.0481927 0.3587965), wk = 0.0022831 k( 391) = ( -0.0648148 0.0562248 0.3587965), wk = 0.0022831 k( 392) = ( -0.0740741 0.0642569 0.3587965), wk = 0.0022831 k( 393) = ( -0.0833333 0.0722890 0.3587965), wk = 0.0022831 k( 394) = ( -0.0925926 0.0803211 0.3587965), wk = 0.0022831 k( 395) = ( -0.1018518 0.0883532 0.3587965), wk = 0.0022831 k( 396) = ( -0.1111111 0.0963853 0.3587965), wk = 0.0022831 k( 397) = ( -0.1203704 0.1044174 0.3587965), wk = 0.0022831 k( 398) = ( -0.1296296 0.1124495 0.3587965), wk = 0.0022831 k( 399) = ( -0.1388889 0.1204816 0.3587965), wk = 0.0022831 k( 400) = ( -0.1481482 0.1285138 0.3587965), wk = 0.0022831 k( 401) = ( -0.1574074 0.1365459 0.3587965), wk = 0.0022831 k( 402) = ( -0.1666667 0.1445780 0.3587965), wk = 0.0022831 k( 403) = ( -0.1759259 0.1526101 0.3587965), wk = 0.0022831 k( 404) = ( -0.1851852 0.1606422 0.3587965), wk = 0.0022831 k( 405) = ( -0.1944444 0.1686743 0.3587965), wk = 0.0022831 k( 406) = ( -0.2037037 0.1767064 0.3587965), wk = 0.0022831 k( 407) = ( -0.2129630 0.1847385 0.3587965), wk = 0.0022831 k( 408) = ( -0.2222222 0.1927706 0.3587965), wk = 0.0022831 k( 409) = ( -0.2314815 0.2008027 0.3587965), wk = 0.0022831 k( 410) = ( -0.2407407 0.2088348 0.3587965), wk = 0.0022831 k( 411) = ( -0.2500000 0.2168670 0.3587965), wk = 0.0022831 k( 412) = ( -0.2592593 0.2248991 0.3587965), wk = 0.0022831 k( 413) = ( -0.2685185 0.2329312 0.3587965), wk = 0.0022831 k( 414) = ( -0.2777778 0.2409633 0.3587965), wk = 0.0022831 k( 415) = ( -0.2870370 0.2489954 0.3587965), wk = 0.0022831 k( 416) = ( -0.2962963 0.2570275 0.3587965), wk = 0.0022831 k( 417) = ( -0.3055556 0.2650596 0.3587965), wk = 0.0022831 k( 418) = ( -0.3148148 0.2730917 0.3587965), wk = 0.0022831 k( 419) = ( -0.3240741 0.2811238 0.3587965), wk = 0.0022831 k( 420) = ( -0.3333333 0.2891559 0.3587965), wk = 0.0022831 k( 421) = ( -0.3425926 0.2971880 0.3587965), wk = 0.0022831 k( 422) = ( -0.3518519 0.3052202 0.3587965), wk = 0.0022831 k( 423) = ( -0.3611111 0.3132523 0.3587965), wk = 0.0022831 k( 424) = ( -0.3703704 0.3212844 0.3587965), wk = 0.0022831 k( 425) = ( -0.3796296 0.3293165 0.3587965), wk = 0.0022831 k( 426) = ( -0.3888889 0.3373486 0.3587965), wk = 0.0022831 k( 427) = ( -0.3981481 0.3453807 0.3587965), wk = 0.0022831 k( 428) = ( -0.4074074 0.3534128 0.3587965), wk = 0.0022831 k( 429) = ( -0.4166667 0.3614449 0.3587965), wk = 0.0022831 k( 430) = ( -0.4259259 0.3694770 0.3587965), wk = 0.0022831 k( 431) = ( -0.4351852 0.3775091 0.3587965), wk = 0.0022831 k( 432) = ( -0.4444444 0.3855412 0.3587965), wk = 0.0022831 k( 433) = ( -0.4537037 0.3935734 0.3587965), wk = 0.0022831 k( 434) = ( -0.4629630 0.4016055 0.3587965), wk = 0.0022831 k( 435) = ( -0.4722222 0.4096376 0.3587965), wk = 0.0022831 k( 436) = ( -0.4814815 0.4176697 0.3587965), wk = 0.0022831 k( 437) = ( -0.4907407 0.4257018 0.3587965), wk = 0.0022831 k( 438) = ( -0.5000000 0.4337339 0.3587965), wk = 0.0022831 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 2) = ( 0.0079659 0.0079659 0.0000000), wk = 0.0022831 k( 3) = ( 0.0159318 0.0159318 0.0000000), wk = 0.0022831 k( 4) = ( 0.0238977 0.0238977 0.0000000), wk = 0.0022831 k( 5) = ( 0.0318636 0.0318636 0.0000000), wk = 0.0022831 k( 6) = ( 0.0398295 0.0398296 0.0000000), wk = 0.0022831 k( 7) = ( 0.0477955 0.0477955 -0.0000000), wk = 0.0022831 k( 8) = ( 0.0557614 0.0557614 -0.0000000), wk = 0.0022831 k( 9) = ( 0.0637273 0.0637273 -0.0000000), wk = 0.0022831 k( 10) = ( 0.0716932 0.0716932 0.0000000), wk = 0.0022831 k( 11) = ( 0.0796591 0.0796591 0.0000000), wk = 0.0022831 k( 12) = ( 0.0876250 0.0876250 0.0000000), wk = 0.0022831 k( 13) = ( 0.0955909 0.0955909 0.0000000), wk = 0.0022831 k( 14) = ( 0.1035568 0.1035568 -0.0000000), wk = 0.0022831 k( 15) = ( 0.1115228 0.1115228 -0.0000000), wk = 0.0022831 k( 16) = ( 0.1194887 0.1194887 -0.0000000), wk = 0.0022831 k( 17) = ( 0.1274546 0.1274546 0.0000000), wk = 0.0022831 k( 18) = ( 0.1354205 0.1354205 0.0000000), wk = 0.0022831 k( 19) = ( 0.1433864 0.1433864 0.0000000), wk = 0.0022831 k( 20) = ( 0.1513523 0.1513523 0.0000000), wk = 0.0022831 k( 21) = ( 0.1593182 0.1593182 0.0000000), wk = 0.0022831 k( 22) = ( 0.1672841 0.1672841 -0.0000000), wk = 0.0022831 k( 23) = ( 0.1752500 0.1752500 0.0000000), wk = 0.0022831 k( 24) = ( 0.1832159 0.1832160 0.0000000), wk = 0.0022831 k( 25) = ( 0.1911819 0.1911819 0.0000000), wk = 0.0022831 k( 26) = ( 0.1991478 0.1991478 0.0000000), wk = 0.0022831 k( 27) = ( 0.2071137 0.2071137 -0.0000000), wk = 0.0022831 k( 28) = ( 0.2150796 0.2150796 0.0000000), wk = 0.0022831 k( 29) = ( 0.2230455 0.2230455 0.0000000), wk = 0.0022831 k( 30) = ( 0.2310114 0.2310114 0.0000000), wk = 0.0022831 k( 31) = ( 0.2389773 0.2389773 0.0000000), wk = 0.0022831 k( 32) = ( 0.2469432 0.2469432 -0.0000000), wk = 0.0022831 k( 33) = ( 0.2549091 0.2549092 -0.0000000), wk = 0.0022831 k( 34) = ( 0.2628751 0.2628751 0.0000000), wk = 0.0022831 k( 35) = ( 0.2708410 0.2708410 0.0000000), wk = 0.0022831 k( 36) = ( 0.2788069 0.2788069 0.0000000), wk = 0.0022831 k( 37) = ( 0.2867728 0.2867728 -0.0000000), wk = 0.0022831 k( 38) = ( 0.2947387 0.2947387 0.0000000), wk = 0.0022831 k( 39) = ( 0.3027046 0.3027046 0.0000000), wk = 0.0022831 k( 40) = ( 0.3106705 0.3106705 0.0000000), wk = 0.0022831 k( 41) = ( 0.3186364 0.3186364 0.0000000), wk = 0.0022831 k( 42) = ( 0.3266023 0.3266024 0.0000000), wk = 0.0022831 k( 43) = ( 0.3345683 0.3345683 -0.0000000), wk = 0.0022831 k( 44) = ( 0.3425342 0.3425342 -0.0000000), wk = 0.0022831 k( 45) = ( 0.3505001 0.3505001 0.0000000), wk = 0.0022831 k( 46) = ( 0.3584660 0.3584660 -0.0000000), wk = 0.0022831 k( 47) = ( 0.3664319 0.3664319 0.0000000), wk = 0.0022831 k( 48) = ( 0.3743978 0.3743978 -0.0000000), wk = 0.0022831 k( 49) = ( 0.3823637 0.3823637 0.0000000), wk = 0.0022831 k( 50) = ( 0.3903296 0.3903296 0.0000000), wk = 0.0022831 k( 51) = ( 0.3982955 0.3982955 -0.0000000), wk = 0.0022831 k( 52) = ( 0.4062615 0.4062615 0.0000000), wk = 0.0022831 k( 53) = ( 0.4142274 0.4142274 -0.0000000), wk = 0.0022831 k( 54) = ( 0.4221933 0.4221933 0.0000000), wk = 0.0022831 k( 55) = ( 0.4301592 0.4301592 0.0000000), wk = 0.0022831 k( 56) = ( 0.4381251 0.4381251 -0.0000000), wk = 0.0022831 k( 57) = ( 0.4381251 0.4381251 -0.0000000), wk = 0.0022831 k( 58) = ( 0.4259550 0.4398438 0.0000000), wk = 0.0022831 k( 59) = ( 0.4137848 0.4415626 0.0000000), wk = 0.0022831 k( 60) = ( 0.4016147 0.4432813 0.0000000), wk = 0.0022831 k( 61) = ( 0.3894445 0.4450001 -0.0000000), wk = 0.0022831 k( 62) = ( 0.3772744 0.4467188 0.0000000), wk = 0.0022831 k( 63) = ( 0.3651043 0.4484376 0.0000000), wk = 0.0022831 k( 64) = ( 0.3529341 0.4501563 0.0000000), wk = 0.0022831 k( 65) = ( 0.3407640 0.4518751 0.0000000), wk = 0.0022831 k( 66) = ( 0.3285938 0.4535938 0.0000000), wk = 0.0022831 k( 67) = ( 0.3164237 0.4553126 0.0000000), wk = 0.0022831 k( 68) = ( 0.3042535 0.4570313 0.0000000), wk = 0.0022831 k( 69) = ( 0.2920834 0.4587501 0.0000000), wk = 0.0022831 k( 70) = ( 0.2799133 0.4604688 0.0000000), wk = 0.0022831 k( 71) = ( 0.2677431 0.4621876 -0.0000000), wk = 0.0022831 k( 72) = ( 0.2555730 0.4639063 0.0000000), wk = 0.0022831 k( 73) = ( 0.2434028 0.4656251 0.0000000), wk = 0.0022831 k( 74) = ( 0.2312327 0.4673438 0.0000000), wk = 0.0022831 k( 75) = ( 0.2190625 0.4690626 0.0000000), wk = 0.0022831 k( 76) = ( 0.2068924 0.4707813 0.0000000), wk = 0.0022831 k( 77) = ( 0.1947223 0.4725000 0.0000000), wk = 0.0022831 k( 78) = ( 0.1825521 0.4742188 0.0000000), wk = 0.0022831 k( 79) = ( 0.1703820 0.4759375 0.0000000), wk = 0.0022831 k( 80) = ( 0.1582118 0.4776563 0.0000000), wk = 0.0022831 k( 81) = ( 0.1460417 0.4793750 0.0000000), wk = 0.0022831 k( 82) = ( 0.1338716 0.4810938 -0.0000000), wk = 0.0022831 k( 83) = ( 0.1217014 0.4828125 0.0000000), wk = 0.0022831 k( 84) = ( 0.1095313 0.4845313 0.0000000), wk = 0.0022831 k( 85) = ( 0.0973611 0.4862500 0.0000000), wk = 0.0022831 k( 86) = ( 0.0851910 0.4879688 0.0000000), wk = 0.0022831 k( 87) = ( 0.0730208 0.4896875 0.0000000), wk = 0.0022831 k( 88) = ( 0.0608507 0.4914063 0.0000000), wk = 0.0022831 k( 89) = ( 0.0486806 0.4931250 -0.0000000), wk = 0.0022831 k( 90) = ( 0.0365104 0.4948438 0.0000000), wk = 0.0022831 k( 91) = ( 0.0243403 0.4965625 0.0000000), wk = 0.0022831 k( 92) = ( 0.0121701 0.4982813 -0.0000000), wk = 0.0022831 k( 93) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0022831 k( 94) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0022831 k( 95) = ( 0.0000000 0.5000000 0.0166667), wk = 0.0022831 k( 96) = ( 0.0000000 0.5000000 0.0333333), wk = 0.0022831 k( 97) = ( 0.0000000 0.5000000 0.0500000), wk = 0.0022831 k( 98) = ( 0.0000000 0.5000000 0.0666667), wk = 0.0022831 k( 99) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0022831 k( 100) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0022831 k( 101) = ( 0.0000000 0.5000000 0.1166667), wk = 0.0022831 k( 102) = ( 0.0000000 0.5000000 0.1333333), wk = 0.0022831 k( 103) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0022831 k( 104) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0022831 k( 105) = ( 0.0000000 0.5000000 0.1833333), wk = 0.0022831 k( 106) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0022831 k( 107) = ( 0.0000000 0.5000000 0.2166667), wk = 0.0022831 k( 108) = ( 0.0000000 0.5000000 0.2333333), wk = 0.0022831 k( 109) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0022831 k( 110) = ( 0.0000000 0.5000000 0.2666667), wk = 0.0022831 k( 111) = ( 0.0000000 0.5000000 0.2833333), wk = 0.0022831 k( 112) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0022831 k( 113) = ( 0.0000000 0.5000000 0.3166667), wk = 0.0022831 k( 114) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0022831 k( 115) = ( 0.0000000 0.5000000 0.3500000), wk = 0.0022831 k( 116) = ( 0.0000000 0.5000000 0.3666667), wk = 0.0022831 k( 117) = ( 0.0000000 0.5000000 0.3833333), wk = 0.0022831 k( 118) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0022831 k( 119) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0022831 k( 120) = ( 0.0000000 0.5000000 0.4333333), wk = 0.0022831 k( 121) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0022831 k( 122) = ( 0.0000000 0.5000000 0.4666667), wk = 0.0022831 k( 123) = ( 0.0000000 0.5000000 0.4833333), wk = 0.0022831 k( 124) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0022831 k( 125) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0022831 k( 126) = ( 0.0121701 0.4982813 0.5000000), wk = 0.0022831 k( 127) = ( 0.0243403 0.4965625 0.5000000), wk = 0.0022831 k( 128) = ( 0.0365104 0.4948438 0.5000000), wk = 0.0022831 k( 129) = ( 0.0486806 0.4931250 0.5000000), wk = 0.0022831 k( 130) = ( 0.0608507 0.4914063 0.5000000), wk = 0.0022831 k( 131) = ( 0.0730208 0.4896875 0.5000000), wk = 0.0022831 k( 132) = ( 0.0851910 0.4879688 0.5000000), wk = 0.0022831 k( 133) = ( 0.0973611 0.4862500 0.5000000), wk = 0.0022831 k( 134) = ( 0.1095313 0.4845313 0.5000000), wk = 0.0022831 k( 135) = ( 0.1217014 0.4828125 0.5000000), wk = 0.0022831 k( 136) = ( 0.1338716 0.4810938 0.5000000), wk = 0.0022831 k( 137) = ( 0.1460417 0.4793750 0.5000000), wk = 0.0022831 k( 138) = ( 0.1582118 0.4776563 0.5000000), wk = 0.0022831 k( 139) = ( 0.1703820 0.4759375 0.5000000), wk = 0.0022831 k( 140) = ( 0.1825521 0.4742188 0.5000000), wk = 0.0022831 k( 141) = ( 0.1947223 0.4725000 0.5000000), wk = 0.0022831 k( 142) = ( 0.2068924 0.4707813 0.5000000), wk = 0.0022831 k( 143) = ( 0.2190625 0.4690626 0.5000000), wk = 0.0022831 k( 144) = ( 0.2312327 0.4673438 0.5000000), wk = 0.0022831 k( 145) = ( 0.2434028 0.4656251 0.5000000), wk = 0.0022831 k( 146) = ( 0.2555730 0.4639063 0.5000000), wk = 0.0022831 k( 147) = ( 0.2677431 0.4621876 0.5000000), wk = 0.0022831 k( 148) = ( 0.2799133 0.4604688 0.5000000), wk = 0.0022831 k( 149) = ( 0.2920834 0.4587501 0.5000000), wk = 0.0022831 k( 150) = ( 0.3042535 0.4570313 0.5000000), wk = 0.0022831 k( 151) = ( 0.3164237 0.4553126 0.5000000), wk = 0.0022831 k( 152) = ( 0.3285938 0.4535938 0.5000000), wk = 0.0022831 k( 153) = ( 0.3407640 0.4518751 0.5000000), wk = 0.0022831 k( 154) = ( 0.3529341 0.4501563 0.5000000), wk = 0.0022831 k( 155) = ( 0.3651043 0.4484376 0.5000000), wk = 0.0022831 k( 156) = ( 0.3772744 0.4467188 0.5000000), wk = 0.0022831 k( 157) = ( 0.3894445 0.4450001 0.5000000), wk = 0.0022831 k( 158) = ( 0.4016147 0.4432813 0.5000000), wk = 0.0022831 k( 159) = ( 0.4137848 0.4415626 0.5000000), wk = 0.0022831 k( 160) = ( 0.4259550 0.4398438 0.5000000), wk = 0.0022831 k( 161) = ( 0.4381251 0.4381251 0.5000000), wk = 0.0022831 k( 162) = ( 0.4381251 0.4381251 0.5000000), wk = 0.0022831 k( 163) = ( 0.4301592 0.4301592 0.5000000), wk = 0.0022831 k( 164) = ( 0.4221933 0.4221933 0.5000000), wk = 0.0022831 k( 165) = ( 0.4142274 0.4142274 0.5000000), wk = 0.0022831 k( 166) = ( 0.4062615 0.4062615 0.5000000), wk = 0.0022831 k( 167) = ( 0.3982955 0.3982955 0.5000000), wk = 0.0022831 k( 168) = ( 0.3903296 0.3903296 0.5000000), wk = 0.0022831 k( 169) = ( 0.3823637 0.3823637 0.5000000), wk = 0.0022831 k( 170) = ( 0.3743978 0.3743978 0.5000000), wk = 0.0022831 k( 171) = ( 0.3664319 0.3664319 0.5000000), wk = 0.0022831 k( 172) = ( 0.3584660 0.3584660 0.5000000), wk = 0.0022831 k( 173) = ( 0.3505001 0.3505001 0.5000000), wk = 0.0022831 k( 174) = ( 0.3425342 0.3425342 0.5000000), wk = 0.0022831 k( 175) = ( 0.3345683 0.3345683 0.5000000), wk = 0.0022831 k( 176) = ( 0.3266023 0.3266024 0.5000000), wk = 0.0022831 k( 177) = ( 0.3186364 0.3186364 0.5000000), wk = 0.0022831 k( 178) = ( 0.3106705 0.3106705 0.5000000), wk = 0.0022831 k( 179) = ( 0.3027046 0.3027046 0.5000000), wk = 0.0022831 k( 180) = ( 0.2947387 0.2947387 0.5000000), wk = 0.0022831 k( 181) = ( 0.2867728 0.2867728 0.5000000), wk = 0.0022831 k( 182) = ( 0.2788069 0.2788069 0.5000000), wk = 0.0022831 k( 183) = ( 0.2708410 0.2708410 0.5000000), wk = 0.0022831 k( 184) = ( 0.2628751 0.2628751 0.5000000), wk = 0.0022831 k( 185) = ( 0.2549091 0.2549092 0.5000000), wk = 0.0022831 k( 186) = ( 0.2469432 0.2469432 0.5000000), wk = 0.0022831 k( 187) = ( 0.2389773 0.2389773 0.5000000), wk = 0.0022831 k( 188) = ( 0.2310114 0.2310114 0.5000000), wk = 0.0022831 k( 189) = ( 0.2230455 0.2230455 0.5000000), wk = 0.0022831 k( 190) = ( 0.2150796 0.2150796 0.5000000), wk = 0.0022831 k( 191) = ( 0.2071137 0.2071137 0.5000000), wk = 0.0022831 k( 192) = ( 0.1991478 0.1991478 0.5000000), wk = 0.0022831 k( 193) = ( 0.1911819 0.1911819 0.5000000), wk = 0.0022831 k( 194) = ( 0.1832159 0.1832160 0.5000000), wk = 0.0022831 k( 195) = ( 0.1752500 0.1752500 0.5000000), wk = 0.0022831 k( 196) = ( 0.1672841 0.1672841 0.5000000), wk = 0.0022831 k( 197) = ( 0.1593182 0.1593182 0.5000000), wk = 0.0022831 k( 198) = ( 0.1513523 0.1513523 0.5000000), wk = 0.0022831 k( 199) = ( 0.1433864 0.1433864 0.5000000), wk = 0.0022831 k( 200) = ( 0.1354205 0.1354205 0.5000000), wk = 0.0022831 k( 201) = ( 0.1274546 0.1274546 0.5000000), wk = 0.0022831 k( 202) = ( 0.1194887 0.1194887 0.5000000), wk = 0.0022831 k( 203) = ( 0.1115228 0.1115228 0.5000000), wk = 0.0022831 k( 204) = ( 0.1035568 0.1035568 0.5000000), wk = 0.0022831 k( 205) = ( 0.0955909 0.0955909 0.5000000), wk = 0.0022831 k( 206) = ( 0.0876250 0.0876250 0.5000000), wk = 0.0022831 k( 207) = ( 0.0796591 0.0796591 0.5000000), wk = 0.0022831 k( 208) = ( 0.0716932 0.0716932 0.5000000), wk = 0.0022831 k( 209) = ( 0.0637273 0.0637273 0.5000000), wk = 0.0022831 k( 210) = ( 0.0557614 0.0557614 0.5000000), wk = 0.0022831 k( 211) = ( 0.0477955 0.0477955 0.5000000), wk = 0.0022831 k( 212) = ( 0.0398295 0.0398296 0.5000000), wk = 0.0022831 k( 213) = ( 0.0318636 0.0318636 0.5000000), wk = 0.0022831 k( 214) = ( 0.0238977 0.0238977 0.5000000), wk = 0.0022831 k( 215) = ( 0.0159318 0.0159318 0.5000000), wk = 0.0022831 k( 216) = ( 0.0079659 0.0079659 0.5000000), wk = 0.0022831 k( 217) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022831 k( 218) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022831 k( 219) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0022831 k( 220) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0022831 k( 221) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0022831 k( 222) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0022831 k( 223) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0022831 k( 224) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0022831 k( 225) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0022831 k( 226) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0022831 k( 227) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0022831 k( 228) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0022831 k( 229) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0022831 k( 230) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0022831 k( 231) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0022831 k( 232) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0022831 k( 233) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0022831 k( 234) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0022831 k( 235) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0022831 k( 236) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0022831 k( 237) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0022831 k( 238) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0022831 k( 239) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0022831 k( 240) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0022831 k( 241) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0022831 k( 242) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0022831 k( 243) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0022831 k( 244) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0022831 k( 245) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0022831 k( 246) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0022831 k( 247) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0022831 k( 248) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 249) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 250) = ( -0.0092593 0.0092593 0.0000000), wk = 0.0022831 k( 251) = ( -0.0185185 0.0185185 0.0000000), wk = 0.0022831 k( 252) = ( -0.0277778 0.0277778 -0.0000000), wk = 0.0022831 k( 253) = ( -0.0370370 0.0370370 0.0000000), wk = 0.0022831 k( 254) = ( -0.0462963 0.0462963 0.0000000), wk = 0.0022831 k( 255) = ( -0.0555556 0.0555556 -0.0000000), wk = 0.0022831 k( 256) = ( -0.0648148 0.0648148 0.0000000), wk = 0.0022831 k( 257) = ( -0.0740741 0.0740741 0.0000000), wk = 0.0022831 k( 258) = ( -0.0833333 0.0833333 0.0000000), wk = 0.0022831 k( 259) = ( -0.0925926 0.0925926 0.0000000), wk = 0.0022831 k( 260) = ( -0.1018518 0.1018519 0.0000000), wk = 0.0022831 k( 261) = ( -0.1111111 0.1111111 0.0000000), wk = 0.0022831 k( 262) = ( -0.1203704 0.1203704 0.0000000), wk = 0.0022831 k( 263) = ( -0.1296296 0.1296296 0.0000000), wk = 0.0022831 k( 264) = ( -0.1388889 0.1388889 0.0000000), wk = 0.0022831 k( 265) = ( -0.1481482 0.1481482 0.0000000), wk = 0.0022831 k( 266) = ( -0.1574074 0.1574074 -0.0000000), wk = 0.0022831 k( 267) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0022831 k( 268) = ( -0.1759259 0.1759259 0.0000000), wk = 0.0022831 k( 269) = ( -0.1851852 0.1851852 0.0000000), wk = 0.0022831 k( 270) = ( -0.1944444 0.1944444 0.0000000), wk = 0.0022831 k( 271) = ( -0.2037037 0.2037037 0.0000000), wk = 0.0022831 k( 272) = ( -0.2129630 0.2129630 0.0000000), wk = 0.0022831 k( 273) = ( -0.2222222 0.2222222 0.0000000), wk = 0.0022831 k( 274) = ( -0.2314815 0.2314815 -0.0000000), wk = 0.0022831 k( 275) = ( -0.2407407 0.2407407 0.0000000), wk = 0.0022831 k( 276) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0022831 k( 277) = ( -0.2592593 0.2592593 0.0000000), wk = 0.0022831 k( 278) = ( -0.2685185 0.2685185 -0.0000000), wk = 0.0022831 k( 279) = ( -0.2777778 0.2777778 0.0000000), wk = 0.0022831 k( 280) = ( -0.2870370 0.2870370 0.0000000), wk = 0.0022831 k( 281) = ( -0.2962963 0.2962963 0.0000000), wk = 0.0022831 k( 282) = ( -0.3055556 0.3055556 0.0000000), wk = 0.0022831 k( 283) = ( -0.3148148 0.3148148 0.0000000), wk = 0.0022831 k( 284) = ( -0.3240741 0.3240741 0.0000000), wk = 0.0022831 k( 285) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0022831 k( 286) = ( -0.3425926 0.3425926 0.0000000), wk = 0.0022831 k( 287) = ( -0.3518519 0.3518519 0.0000000), wk = 0.0022831 k( 288) = ( -0.3611111 0.3611111 0.0000000), wk = 0.0022831 k( 289) = ( -0.3703704 0.3703704 0.0000000), wk = 0.0022831 k( 290) = ( -0.3796296 0.3796296 0.0000000), wk = 0.0022831 k( 291) = ( -0.3888889 0.3888889 0.0000000), wk = 0.0022831 k( 292) = ( -0.3981481 0.3981482 0.0000000), wk = 0.0022831 k( 293) = ( -0.4074074 0.4074074 0.0000000), wk = 0.0022831 k( 294) = ( -0.4166667 0.4166667 0.0000000), wk = 0.0022831 k( 295) = ( -0.4259259 0.4259259 0.0000000), wk = 0.0022831 k( 296) = ( -0.4351852 0.4351852 -0.0000000), wk = 0.0022831 k( 297) = ( -0.4444444 0.4444444 0.0000000), wk = 0.0022831 k( 298) = ( -0.4537037 0.4537037 0.0000000), wk = 0.0022831 k( 299) = ( -0.4629630 0.4629630 -0.0000000), wk = 0.0022831 k( 300) = ( -0.4722222 0.4722222 0.0000000), wk = 0.0022831 k( 301) = ( -0.4814815 0.4814815 0.0000000), wk = 0.0022831 k( 302) = ( -0.4907407 0.4907407 0.0000000), wk = 0.0022831 k( 303) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0022831 k( 304) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0022831 k( 305) = ( -0.4922656 0.5077344 -0.0000000), wk = 0.0022831 k( 306) = ( -0.4845313 0.5154687 0.0000000), wk = 0.0022831 k( 307) = ( -0.4767969 0.5232031 0.0000000), wk = 0.0022831 k( 308) = ( -0.4690626 0.5309375 -0.0000000), wk = 0.0022831 k( 309) = ( -0.4613282 0.5386718 0.0000000), wk = 0.0022831 k( 310) = ( -0.4535938 0.5464062 0.0000000), wk = 0.0022831 k( 311) = ( -0.4458595 0.5541405 0.0000000), wk = 0.0022831 k( 312) = ( -0.4381251 0.5618749 0.0000000), wk = 0.0022831 k( 313) = ( -0.4381251 0.5618749 0.0000000), wk = 0.0022831 k( 314) = ( -0.4381251 0.5618749 0.0166667), wk = 0.0022831 k( 315) = ( -0.4381251 0.5618749 0.0333333), wk = 0.0022831 k( 316) = ( -0.4381251 0.5618749 0.0500000), wk = 0.0022831 k( 317) = ( -0.4381251 0.5618749 0.0666667), wk = 0.0022831 k( 318) = ( -0.4381251 0.5618749 0.0833333), wk = 0.0022831 k( 319) = ( -0.4381251 0.5618749 0.1000000), wk = 0.0022831 k( 320) = ( -0.4381251 0.5618749 0.1166667), wk = 0.0022831 k( 321) = ( -0.4381251 0.5618749 0.1333333), wk = 0.0022831 k( 322) = ( -0.4381251 0.5618749 0.1500000), wk = 0.0022831 k( 323) = ( -0.4381251 0.5618749 0.1666667), wk = 0.0022831 k( 324) = ( -0.4381251 0.5618749 0.1833333), wk = 0.0022831 k( 325) = ( -0.4381251 0.5618749 0.2000000), wk = 0.0022831 k( 326) = ( -0.4381251 0.5618749 0.2166667), wk = 0.0022831 k( 327) = ( -0.4381251 0.5618749 0.2333333), wk = 0.0022831 k( 328) = ( -0.4381251 0.5618749 0.2500000), wk = 0.0022831 k( 329) = ( -0.4381251 0.5618749 0.2666667), wk = 0.0022831 k( 330) = ( -0.4381251 0.5618749 0.2833333), wk = 0.0022831 k( 331) = ( -0.4381251 0.5618749 0.3000000), wk = 0.0022831 k( 332) = ( -0.4381251 0.5618749 0.3166667), wk = 0.0022831 k( 333) = ( -0.4381251 0.5618749 0.3333333), wk = 0.0022831 k( 334) = ( -0.4381251 0.5618749 0.3500000), wk = 0.0022831 k( 335) = ( -0.4381251 0.5618749 0.3666667), wk = 0.0022831 k( 336) = ( -0.4381251 0.5618749 0.3833333), wk = 0.0022831 k( 337) = ( -0.4381251 0.5618749 0.4000000), wk = 0.0022831 k( 338) = ( -0.4381251 0.5618749 0.4166667), wk = 0.0022831 k( 339) = ( -0.4381251 0.5618749 0.4333333), wk = 0.0022831 k( 340) = ( -0.4381251 0.5618749 0.4500000), wk = 0.0022831 k( 341) = ( -0.4381251 0.5618749 0.4666667), wk = 0.0022831 k( 342) = ( -0.4381251 0.5618749 0.4833333), wk = 0.0022831 k( 343) = ( -0.4381251 0.5618749 0.5000000), wk = 0.0022831 k( 344) = ( -0.4381251 0.5618749 0.5000000), wk = 0.0022831 k( 345) = ( -0.4458595 0.5541405 0.5000000), wk = 0.0022831 k( 346) = ( -0.4535938 0.5464062 0.5000000), wk = 0.0022831 k( 347) = ( -0.4613282 0.5386718 0.5000000), wk = 0.0022831 k( 348) = ( -0.4690626 0.5309375 0.5000000), wk = 0.0022831 k( 349) = ( -0.4767969 0.5232031 0.5000000), wk = 0.0022831 k( 350) = ( -0.4845313 0.5154687 0.5000000), wk = 0.0022831 k( 351) = ( -0.4922656 0.5077344 0.5000000), wk = 0.0022831 k( 352) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0022831 k( 353) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0022831 k( 354) = ( -0.5000000 0.5000000 0.4833333), wk = 0.0022831 k( 355) = ( -0.5000000 0.5000000 0.4666667), wk = 0.0022831 k( 356) = ( -0.5000000 0.5000000 0.4500000), wk = 0.0022831 k( 357) = ( -0.5000000 0.5000000 0.4333333), wk = 0.0022831 k( 358) = ( -0.5000000 0.5000000 0.4166667), wk = 0.0022831 k( 359) = ( -0.5000000 0.5000000 0.4000000), wk = 0.0022831 k( 360) = ( -0.5000000 0.5000000 0.3833333), wk = 0.0022831 k( 361) = ( -0.5000000 0.5000000 0.3666667), wk = 0.0022831 k( 362) = ( -0.5000000 0.5000000 0.3500000), wk = 0.0022831 k( 363) = ( -0.5000000 0.5000000 0.3333333), wk = 0.0022831 k( 364) = ( -0.5000000 0.5000000 0.3166667), wk = 0.0022831 k( 365) = ( -0.5000000 0.5000000 0.3000000), wk = 0.0022831 k( 366) = ( -0.5000000 0.5000000 0.2833333), wk = 0.0022831 k( 367) = ( -0.5000000 0.5000000 0.2666667), wk = 0.0022831 k( 368) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0022831 k( 369) = ( -0.5000000 0.5000000 0.2333333), wk = 0.0022831 k( 370) = ( -0.5000000 0.5000000 0.2166667), wk = 0.0022831 k( 371) = ( -0.5000000 0.5000000 0.2000000), wk = 0.0022831 k( 372) = ( -0.5000000 0.5000000 0.1833333), wk = 0.0022831 k( 373) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0022831 k( 374) = ( -0.5000000 0.5000000 0.1500000), wk = 0.0022831 k( 375) = ( -0.5000000 0.5000000 0.1333333), wk = 0.0022831 k( 376) = ( -0.5000000 0.5000000 0.1166667), wk = 0.0022831 k( 377) = ( -0.5000000 0.5000000 0.1000000), wk = 0.0022831 k( 378) = ( -0.5000000 0.5000000 0.0833333), wk = 0.0022831 k( 379) = ( -0.5000000 0.5000000 0.0666667), wk = 0.0022831 k( 380) = ( -0.5000000 0.5000000 0.0500000), wk = 0.0022831 k( 381) = ( -0.5000000 0.5000000 0.0333333), wk = 0.0022831 k( 382) = ( -0.5000000 0.5000000 0.0166667), wk = 0.0022831 k( 383) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0022831 k( 384) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022831 k( 385) = ( -0.0092593 0.0092593 0.5000000), wk = 0.0022831 k( 386) = ( -0.0185185 0.0185185 0.5000000), wk = 0.0022831 k( 387) = ( -0.0277778 0.0277778 0.5000000), wk = 0.0022831 k( 388) = ( -0.0370370 0.0370370 0.5000000), wk = 0.0022831 k( 389) = ( -0.0462963 0.0462963 0.5000000), wk = 0.0022831 k( 390) = ( -0.0555556 0.0555556 0.5000000), wk = 0.0022831 k( 391) = ( -0.0648148 0.0648148 0.5000000), wk = 0.0022831 k( 392) = ( -0.0740741 0.0740741 0.5000000), wk = 0.0022831 k( 393) = ( -0.0833333 0.0833333 0.5000000), wk = 0.0022831 k( 394) = ( -0.0925926 0.0925926 0.5000000), wk = 0.0022831 k( 395) = ( -0.1018518 0.1018519 0.5000000), wk = 0.0022831 k( 396) = ( -0.1111111 0.1111111 0.5000000), wk = 0.0022831 k( 397) = ( -0.1203704 0.1203704 0.5000000), wk = 0.0022831 k( 398) = ( -0.1296296 0.1296296 0.5000000), wk = 0.0022831 k( 399) = ( -0.1388889 0.1388889 0.5000000), wk = 0.0022831 k( 400) = ( -0.1481482 0.1481482 0.5000000), wk = 0.0022831 k( 401) = ( -0.1574074 0.1574074 0.5000000), wk = 0.0022831 k( 402) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0022831 k( 403) = ( -0.1759259 0.1759259 0.5000000), wk = 0.0022831 k( 404) = ( -0.1851852 0.1851852 0.5000000), wk = 0.0022831 k( 405) = ( -0.1944444 0.1944444 0.5000000), wk = 0.0022831 k( 406) = ( -0.2037037 0.2037037 0.5000000), wk = 0.0022831 k( 407) = ( -0.2129630 0.2129630 0.5000000), wk = 0.0022831 k( 408) = ( -0.2222222 0.2222222 0.5000000), wk = 0.0022831 k( 409) = ( -0.2314815 0.2314815 0.5000000), wk = 0.0022831 k( 410) = ( -0.2407407 0.2407407 0.5000000), wk = 0.0022831 k( 411) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0022831 k( 412) = ( -0.2592593 0.2592593 0.5000000), wk = 0.0022831 k( 413) = ( -0.2685185 0.2685185 0.5000000), wk = 0.0022831 k( 414) = ( -0.2777778 0.2777778 0.5000000), wk = 0.0022831 k( 415) = ( -0.2870370 0.2870370 0.5000000), wk = 0.0022831 k( 416) = ( -0.2962963 0.2962963 0.5000000), wk = 0.0022831 k( 417) = ( -0.3055556 0.3055556 0.5000000), wk = 0.0022831 k( 418) = ( -0.3148148 0.3148148 0.5000000), wk = 0.0022831 k( 419) = ( -0.3240741 0.3240741 0.5000000), wk = 0.0022831 k( 420) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0022831 k( 421) = ( -0.3425926 0.3425926 0.5000000), wk = 0.0022831 k( 422) = ( -0.3518519 0.3518519 0.5000000), wk = 0.0022831 k( 423) = ( -0.3611111 0.3611111 0.5000000), wk = 0.0022831 k( 424) = ( -0.3703704 0.3703704 0.5000000), wk = 0.0022831 k( 425) = ( -0.3796296 0.3796296 0.5000000), wk = 0.0022831 k( 426) = ( -0.3888889 0.3888889 0.5000000), wk = 0.0022831 k( 427) = ( -0.3981481 0.3981482 0.5000000), wk = 0.0022831 k( 428) = ( -0.4074074 0.4074074 0.5000000), wk = 0.0022831 k( 429) = ( -0.4166667 0.4166667 0.5000000), wk = 0.0022831 k( 430) = ( -0.4259259 0.4259259 0.5000000), wk = 0.0022831 k( 431) = ( -0.4351852 0.4351852 0.5000000), wk = 0.0022831 k( 432) = ( -0.4444444 0.4444444 0.5000000), wk = 0.0022831 k( 433) = ( -0.4537037 0.4537037 0.5000000), wk = 0.0022831 k( 434) = ( -0.4629630 0.4629630 0.5000000), wk = 0.0022831 k( 435) = ( -0.4722222 0.4722222 0.5000000), wk = 0.0022831 k( 436) = ( -0.4814815 0.4814815 0.5000000), wk = 0.0022831 k( 437) = ( -0.4907407 0.4907407 0.5000000), wk = 0.0022831 k( 438) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0022831 Dense grid: 30269 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 22489 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 184, 24) NL pseudopotentials 0.10 Mb ( 92, 72) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 841) G-vector shells 0.00 Mb ( 414) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 184, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 72, 2, 24) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./HCl.save/charge-density.dat Starting wfc are 20 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.9 secs Computing kpt #: 16 total cpu time spent up to now is 5.1 secs Computing kpt #: 17 total cpu time spent up to now is 5.3 secs Computing kpt #: 18 total cpu time spent up to now is 5.5 secs Computing kpt #: 19 total cpu time spent up to now is 5.7 secs Computing kpt #: 20 total cpu time spent up to now is 5.9 secs Computing kpt #: 21 total cpu time spent up to now is 6.1 secs Computing kpt #: 22 total cpu time spent up to now is 6.3 secs Computing kpt #: 23 total cpu time spent up to now is 6.5 secs Computing kpt #: 24 total cpu time spent up to now is 6.7 secs Computing kpt #: 25 total cpu time spent up to now is 6.8 secs Computing kpt #: 26 total cpu time spent up to now is 7.0 secs Computing kpt #: 27 total cpu time spent up to now is 7.2 secs Computing kpt #: 28 total cpu time spent up to now is 7.4 secs Computing kpt #: 29 total cpu time spent up to now is 7.6 secs Computing kpt #: 30 total cpu time spent up to now is 7.8 secs Computing kpt #: 31 total cpu time spent up to now is 8.0 secs Computing kpt #: 32 total cpu time spent up to now is 8.3 secs Computing kpt #: 33 total cpu time spent up to now is 8.5 secs Computing kpt #: 34 total cpu time spent up to now is 8.7 secs Computing kpt #: 35 total cpu time spent up to now is 9.0 secs Computing kpt #: 36 total cpu time spent up to now is 9.2 secs Computing kpt #: 37 total cpu time spent up to now is 9.4 secs Computing kpt #: 38 total cpu time spent up to now is 9.6 secs Computing kpt #: 39 total cpu time spent up to now is 9.8 secs Computing kpt #: 40 total cpu time spent up to now is 10.0 secs Computing kpt #: 41 total cpu time spent up to now is 10.2 secs Computing kpt #: 42 total cpu time spent up to now is 10.4 secs Computing kpt #: 43 total cpu time spent up to now is 10.5 secs Computing kpt #: 44 total cpu time spent up to now is 10.7 secs Computing kpt #: 45 total cpu time spent up to now is 10.9 secs Computing kpt #: 46 total cpu time spent up to now is 11.1 secs Computing kpt #: 47 total cpu time spent up to now is 11.2 secs Computing kpt #: 48 total cpu time spent up to now is 11.4 secs Computing kpt #: 49 total cpu time spent up to now is 11.6 secs Computing kpt #: 50 total cpu time spent up to now is 11.8 secs Computing kpt #: 51 total cpu time spent up to now is 11.9 secs Computing kpt #: 52 total cpu time spent up to now is 12.1 secs Computing kpt #: 53 total cpu time spent up to now is 12.2 secs Computing kpt #: 54 total cpu time spent up to now is 12.4 secs Computing kpt #: 55 total cpu time spent up to now is 12.6 secs Computing kpt #: 56 total cpu time spent up to now is 12.7 secs Computing kpt #: 57 total cpu time spent up to now is 12.9 secs Computing kpt #: 58 total cpu time spent up to now is 13.0 secs Computing kpt #: 59 total cpu time spent up to now is 13.2 secs Computing kpt #: 60 total cpu time spent up to now is 13.4 secs Computing kpt #: 61 total cpu time spent up to now is 13.5 secs Computing kpt #: 62 total cpu time spent up to now is 13.7 secs Computing kpt #: 63 total cpu time spent up to now is 13.9 secs Computing kpt #: 64 total cpu time spent up to now is 14.0 secs Computing kpt #: 65 total cpu time spent up to now is 14.2 secs Computing kpt #: 66 total cpu time spent up to now is 14.4 secs Computing kpt #: 67 total cpu time spent up to now is 14.5 secs Computing kpt #: 68 total cpu time spent up to now is 14.7 secs Computing kpt #: 69 total cpu time spent up to now is 14.9 secs Computing kpt #: 70 total cpu time spent up to now is 15.1 secs Computing kpt #: 71 total cpu time spent up to now is 15.3 secs Computing kpt #: 72 total cpu time spent up to now is 15.5 secs Computing kpt #: 73 total cpu time spent up to now is 15.6 secs Computing kpt #: 74 total cpu time spent up to now is 15.8 secs Computing kpt #: 75 total cpu time spent up to now is 16.0 secs Computing kpt #: 76 total cpu time spent up to now is 16.2 secs Computing kpt #: 77 total cpu time spent up to now is 16.4 secs Computing kpt #: 78 total cpu time spent up to now is 16.6 secs Computing kpt #: 79 total cpu time spent up to now is 16.8 secs Computing kpt #: 80 total cpu time spent up to now is 17.0 secs Computing kpt #: 81 total cpu time spent up to now is 17.2 secs Computing kpt #: 82 total cpu time spent up to now is 17.4 secs Computing kpt #: 83 total cpu time spent up to now is 17.6 secs Computing kpt #: 84 total cpu time spent up to now is 17.8 secs Computing kpt #: 85 total cpu time spent up to now is 18.0 secs Computing kpt #: 86 total cpu time spent up to now is 18.2 secs Computing kpt #: 87 total cpu time spent up to now is 18.4 secs Computing kpt #: 88 total cpu time spent up to now is 18.6 secs Computing kpt #: 89 total cpu time spent up to now is 18.7 secs Computing kpt #: 90 total cpu time spent up to now is 18.9 secs Computing kpt #: 91 total cpu time spent up to now is 19.1 secs Computing kpt #: 92 total cpu time spent up to now is 19.3 secs Computing kpt #: 93 total cpu time spent up to now is 19.5 secs Computing kpt #: 94 total cpu time spent up to now is 19.7 secs Computing kpt #: 95 total cpu time spent up to now is 19.9 secs Computing kpt #: 96 total cpu time spent up to now is 20.1 secs Computing kpt #: 97 total cpu time spent up to now is 20.3 secs Computing kpt #: 98 total cpu time spent up to now is 20.5 secs Computing kpt #: 99 total cpu time spent up to now is 20.7 secs Computing kpt #: 100 total cpu time spent up to now is 20.9 secs Computing kpt #: 101 total cpu time spent up to now is 21.0 secs Computing kpt #: 102 total cpu time spent up to now is 21.2 secs Computing kpt #: 103 total cpu time spent up to now is 21.5 secs Computing kpt #: 104 total cpu time spent up to now is 21.7 secs Computing kpt #: 105 total cpu time spent up to now is 21.9 secs Computing kpt #: 106 total cpu time spent up to now is 22.1 secs Computing kpt #: 107 total cpu time spent up to now is 22.3 secs Computing kpt #: 108 total cpu time spent up to now is 22.4 secs Computing kpt #: 109 total cpu time spent up to now is 22.6 secs Computing kpt #: 110 total cpu time spent up to now is 22.8 secs Computing kpt #: 111 total cpu time spent up to now is 23.0 secs Computing kpt #: 112 total cpu time spent up to now is 23.2 secs Computing kpt #: 113 total cpu time spent up to now is 23.4 secs Computing kpt #: 114 total cpu time spent up to now is 23.6 secs Computing kpt #: 115 total cpu time spent up to now is 23.8 secs Computing kpt #: 116 total cpu time spent up to now is 24.0 secs Computing kpt #: 117 total cpu time spent up to now is 24.1 secs Computing kpt #: 118 total cpu time spent up to now is 24.3 secs Computing kpt #: 119 total cpu time spent up to now is 24.5 secs Computing kpt #: 120 total cpu time spent up to now is 24.7 secs Computing kpt #: 121 total cpu time spent up to now is 24.9 secs Computing kpt #: 122 total cpu time spent up to now is 25.0 secs Computing kpt #: 123 total cpu time spent up to now is 25.2 secs Computing kpt #: 124 total cpu time spent up to now is 25.4 secs Computing kpt #: 125 total cpu time spent up to now is 25.6 secs Computing kpt #: 126 total cpu time spent up to now is 25.7 secs Computing kpt #: 127 total cpu time spent up to now is 25.9 secs Computing kpt #: 128 total cpu time spent up to now is 26.1 secs Computing kpt #: 129 total cpu time spent up to now is 26.3 secs Computing kpt #: 130 total cpu time spent up to now is 26.4 secs Computing kpt #: 131 total cpu time spent up to now is 26.6 secs Computing kpt #: 132 total cpu time spent up to now is 26.8 secs Computing kpt #: 133 total cpu time spent up to now is 27.0 secs Computing kpt #: 134 total cpu time spent up to now is 27.2 secs Computing kpt #: 135 total cpu time spent up to now is 27.3 secs Computing kpt #: 136 total cpu time spent up to now is 27.5 secs Computing kpt #: 137 total cpu time spent up to now is 27.7 secs Computing kpt #: 138 total cpu time spent up to now is 27.9 secs Computing kpt #: 139 total cpu time spent up to now is 28.1 secs Computing kpt #: 140 total cpu time spent up to now is 28.2 secs Computing kpt #: 141 total cpu time spent up to now is 28.4 secs Computing kpt #: 142 total cpu time spent up to now is 28.6 secs Computing kpt #: 143 total cpu time spent up to now is 28.8 secs Computing kpt #: 144 total cpu time spent up to now is 29.0 secs Computing kpt #: 145 total cpu time spent up to now is 29.2 secs Computing kpt #: 146 total cpu time spent up to now is 29.4 secs Computing kpt #: 147 total cpu time spent up to now is 29.5 secs Computing kpt #: 148 total cpu time spent up to now is 29.7 secs Computing kpt #: 149 total cpu time spent up to now is 29.9 secs Computing kpt #: 150 total cpu time spent up to now is 30.1 secs Computing kpt #: 151 total cpu time spent up to now is 30.3 secs Computing kpt #: 152 total cpu time spent up to now is 30.5 secs Computing kpt #: 153 total cpu time spent up to now is 30.7 secs Computing kpt #: 154 total cpu time spent up to now is 30.9 secs Computing kpt #: 155 total cpu time spent up to now is 31.1 secs Computing kpt #: 156 total cpu time spent up to now is 31.3 secs Computing kpt #: 157 total cpu time spent up to now is 31.5 secs Computing kpt #: 158 total cpu time spent up to now is 31.7 secs Computing kpt #: 159 total cpu time spent up to now is 31.9 secs Computing kpt #: 160 total cpu time spent up to now is 32.1 secs Computing kpt #: 161 total cpu time spent up to now is 32.3 secs Computing kpt #: 162 total cpu time spent up to now is 32.5 secs Computing kpt #: 163 total cpu time spent up to now is 32.7 secs Computing kpt #: 164 total cpu time spent up to now is 32.9 secs Computing kpt #: 165 total cpu time spent up to now is 33.1 secs Computing kpt #: 166 total cpu time spent up to now is 33.2 secs Computing kpt #: 167 total cpu time spent up to now is 33.5 secs Computing kpt #: 168 total cpu time spent up to now is 33.7 secs Computing kpt #: 169 total cpu time spent up to now is 33.9 secs Computing kpt #: 170 total cpu time spent up to now is 34.1 secs Computing kpt #: 171 total cpu time spent up to now is 34.3 secs Computing kpt #: 172 total cpu time spent up to now is 34.5 secs Computing kpt #: 173 total cpu time spent up to now is 34.7 secs Computing kpt #: 174 total cpu time spent up to now is 34.9 secs Computing kpt #: 175 total cpu time spent up to now is 35.1 secs Computing kpt #: 176 total cpu time spent up to now is 35.4 secs Computing kpt #: 177 total cpu time spent up to now is 35.6 secs Computing kpt #: 178 total cpu time spent up to now is 35.8 secs Computing kpt #: 179 total cpu time spent up to now is 36.0 secs Computing kpt #: 180 total cpu time spent up to now is 36.2 secs Computing kpt #: 181 total cpu time spent up to now is 36.4 secs Computing kpt #: 182 total cpu time spent up to now is 36.6 secs Computing kpt #: 183 total cpu time spent up to now is 37.3 secs Computing kpt #: 184 total cpu time spent up to now is 37.5 secs Computing kpt #: 185 total cpu time spent up to now is 37.7 secs Computing kpt #: 186 total cpu time spent up to now is 37.9 secs Computing kpt #: 187 total cpu time spent up to now is 38.1 secs Computing kpt #: 188 total cpu time spent up to now is 38.3 secs Computing kpt #: 189 total cpu time spent up to now is 38.5 secs Computing kpt #: 190 total cpu time spent up to now is 38.7 secs Computing kpt #: 191 total cpu time spent up to now is 38.9 secs Computing kpt #: 192 total cpu time spent up to now is 39.0 secs Computing kpt #: 193 total cpu time spent up to now is 39.2 secs Computing kpt #: 194 total cpu time spent up to now is 39.4 secs Computing kpt #: 195 total cpu time spent up to now is 39.6 secs Computing kpt #: 196 total cpu time spent up to now is 39.8 secs Computing kpt #: 197 total cpu time spent up to now is 40.0 secs Computing kpt #: 198 total cpu time spent up to now is 40.1 secs Computing kpt #: 199 total cpu time spent up to now is 40.3 secs Computing kpt #: 200 total cpu time spent up to now is 40.5 secs Computing kpt #: 201 total cpu time spent up to now is 40.7 secs Computing kpt #: 202 total cpu time spent up to now is 40.8 secs Computing kpt #: 203 total cpu time spent up to now is 41.0 secs Computing kpt #: 204 total cpu time spent up to now is 41.2 secs Computing kpt #: 205 total cpu time spent up to now is 41.4 secs Computing kpt #: 206 total cpu time spent up to now is 41.6 secs Computing kpt #: 207 total cpu time spent up to now is 41.7 secs Computing kpt #: 208 total cpu time spent up to now is 41.9 secs Computing kpt #: 209 total cpu time spent up to now is 42.0 secs Computing kpt #: 210 total cpu time spent up to now is 42.2 secs Computing kpt #: 211 total cpu time spent up to now is 42.4 secs Computing kpt #: 212 total cpu time spent up to now is 42.5 secs Computing kpt #: 213 total cpu time spent up to now is 42.7 secs Computing kpt #: 214 total cpu time spent up to now is 42.9 secs Computing kpt #: 215 total cpu time spent up to now is 43.1 secs Computing kpt #: 216 total cpu time spent up to now is 43.2 secs Computing kpt #: 217 total cpu time spent up to now is 43.4 secs Computing kpt #: 218 total cpu time spent up to now is 43.6 secs Computing kpt #: 219 total cpu time spent up to now is 43.7 secs Computing kpt #: 220 total cpu time spent up to now is 43.9 secs Computing kpt #: 221 total cpu time spent up to now is 44.0 secs Computing kpt #: 222 total cpu time spent up to now is 44.2 secs Computing kpt #: 223 total cpu time spent up to now is 44.4 secs Computing kpt #: 224 total cpu time spent up to now is 44.6 secs Computing kpt #: 225 total cpu time spent up to now is 44.8 secs Computing kpt #: 226 total cpu time spent up to now is 44.9 secs Computing kpt #: 227 total cpu time spent up to now is 45.1 secs Computing kpt #: 228 total cpu time spent up to now is 45.3 secs Computing kpt #: 229 total cpu time spent up to now is 45.6 secs Computing kpt #: 230 total cpu time spent up to now is 45.8 secs Computing kpt #: 231 total cpu time spent up to now is 46.0 secs Computing kpt #: 232 total cpu time spent up to now is 46.2 secs Computing kpt #: 233 total cpu time spent up to now is 46.5 secs Computing kpt #: 234 total cpu time spent up to now is 46.7 secs Computing kpt #: 235 total cpu time spent up to now is 46.9 secs Computing kpt #: 236 total cpu time spent up to now is 47.1 secs Computing kpt #: 237 total cpu time spent up to now is 47.4 secs Computing kpt #: 238 total cpu time spent up to now is 47.6 secs Computing kpt #: 239 total cpu time spent up to now is 47.8 secs Computing kpt #: 240 total cpu time spent up to now is 48.0 secs Computing kpt #: 241 total cpu time spent up to now is 48.2 secs Computing kpt #: 242 total cpu time spent up to now is 48.4 secs Computing kpt #: 243 total cpu time spent up to now is 48.6 secs Computing kpt #: 244 total cpu time spent up to now is 48.8 secs Computing kpt #: 245 total cpu time spent up to now is 49.0 secs Computing kpt #: 246 total cpu time spent up to now is 49.2 secs Computing kpt #: 247 total cpu time spent up to now is 49.4 secs Computing kpt #: 248 total cpu time spent up to now is 49.6 secs Computing kpt #: 249 total cpu time spent up to now is 49.8 secs Computing kpt #: 250 total cpu time spent up to now is 50.0 secs Computing kpt #: 251 total cpu time spent up to now is 50.1 secs Computing kpt #: 252 total cpu time spent up to now is 50.3 secs Computing kpt #: 253 total cpu time spent up to now is 50.5 secs Computing kpt #: 254 total cpu time spent up to now is 50.7 secs Computing kpt #: 255 total cpu time spent up to now is 50.9 secs Computing kpt #: 256 total cpu time spent up to now is 51.1 secs Computing kpt #: 257 total cpu time spent up to now is 51.2 secs Computing kpt #: 258 total cpu time spent up to now is 51.4 secs Computing kpt #: 259 total cpu time spent up to now is 51.6 secs Computing kpt #: 260 total cpu time spent up to now is 51.8 secs Computing kpt #: 261 total cpu time spent up to now is 52.0 secs Computing kpt #: 262 total cpu time spent up to now is 52.1 secs Computing kpt #: 263 total cpu time spent up to now is 52.3 secs Computing kpt #: 264 total cpu time spent up to now is 52.5 secs Computing kpt #: 265 total cpu time spent up to now is 52.7 secs Computing kpt #: 266 total cpu time spent up to now is 52.9 secs Computing kpt #: 267 total cpu time spent up to now is 53.1 secs Computing kpt #: 268 total cpu time spent up to now is 53.3 secs Computing kpt #: 269 total cpu time spent up to now is 53.4 secs Computing kpt #: 270 total cpu time spent up to now is 53.6 secs Computing kpt #: 271 total cpu time spent up to now is 53.8 secs Computing kpt #: 272 total cpu time spent up to now is 54.0 secs Computing kpt #: 273 total cpu time spent up to now is 54.3 secs Computing kpt #: 274 total cpu time spent up to now is 54.5 secs Computing kpt #: 275 total cpu time spent up to now is 54.7 secs Computing kpt #: 276 total cpu time spent up to now is 54.9 secs Computing kpt #: 277 total cpu time spent up to now is 55.2 secs Computing kpt #: 278 total cpu time spent up to now is 55.4 secs Computing kpt #: 279 total cpu time spent up to now is 55.6 secs Computing kpt #: 280 total cpu time spent up to now is 55.8 secs Computing kpt #: 281 total cpu time spent up to now is 56.0 secs Computing kpt #: 282 total cpu time spent up to now is 56.2 secs Computing kpt #: 283 total cpu time spent up to now is 56.4 secs Computing kpt #: 284 total cpu time spent up to now is 56.6 secs Computing kpt #: 285 total cpu time spent up to now is 56.8 secs Computing kpt #: 286 total cpu time spent up to now is 57.0 secs Computing kpt #: 287 total cpu time spent up to now is 57.2 secs Computing kpt #: 288 total cpu time spent up to now is 57.3 secs Computing kpt #: 289 total cpu time spent up to now is 57.5 secs Computing kpt #: 290 total cpu time spent up to now is 57.7 secs Computing kpt #: 291 total cpu time spent up to now is 57.8 secs Computing kpt #: 292 total cpu time spent up to now is 58.0 secs Computing kpt #: 293 total cpu time spent up to now is 58.2 secs Computing kpt #: 294 total cpu time spent up to now is 58.3 secs Computing kpt #: 295 total cpu time spent up to now is 58.5 secs Computing kpt #: 296 total cpu time spent up to now is 58.6 secs Computing kpt #: 297 total cpu time spent up to now is 58.8 secs Computing kpt #: 298 total cpu time spent up to now is 58.9 secs Computing kpt #: 299 total cpu time spent up to now is 59.1 secs Computing kpt #: 300 total cpu time spent up to now is 59.3 secs Computing kpt #: 301 total cpu time spent up to now is 59.4 secs Computing kpt #: 302 total cpu time spent up to now is 59.6 secs Computing kpt #: 303 total cpu time spent up to now is 59.7 secs Computing kpt #: 304 total cpu time spent up to now is 59.9 secs Computing kpt #: 305 total cpu time spent up to now is 60.0 secs Computing kpt #: 306 total cpu time spent up to now is 60.2 secs Computing kpt #: 307 total cpu time spent up to now is 60.3 secs Computing kpt #: 308 total cpu time spent up to now is 60.5 secs Computing kpt #: 309 total cpu time spent up to now is 60.7 secs Computing kpt #: 310 total cpu time spent up to now is 60.8 secs Computing kpt #: 311 total cpu time spent up to now is 61.0 secs Computing kpt #: 312 total cpu time spent up to now is 61.1 secs Computing kpt #: 313 total cpu time spent up to now is 61.3 secs Computing kpt #: 314 total cpu time spent up to now is 61.5 secs Computing kpt #: 315 total cpu time spent up to now is 61.6 secs Computing kpt #: 316 total cpu time spent up to now is 61.8 secs Computing kpt #: 317 total cpu time spent up to now is 61.9 secs Computing kpt #: 318 total cpu time spent up to now is 62.1 secs Computing kpt #: 319 total cpu time spent up to now is 62.3 secs Computing kpt #: 320 total cpu time spent up to now is 62.4 secs Computing kpt #: 321 total cpu time spent up to now is 62.6 secs Computing kpt #: 322 total cpu time spent up to now is 62.7 secs Computing kpt #: 323 total cpu time spent up to now is 62.9 secs Computing kpt #: 324 total cpu time spent up to now is 63.1 secs Computing kpt #: 325 total cpu time spent up to now is 63.2 secs Computing kpt #: 326 total cpu time spent up to now is 63.4 secs Computing kpt #: 327 total cpu time spent up to now is 63.6 secs Computing kpt #: 328 total cpu time spent up to now is 63.7 secs Computing kpt #: 329 total cpu time spent up to now is 63.9 secs Computing kpt #: 330 total cpu time spent up to now is 64.1 secs Computing kpt #: 331 total cpu time spent up to now is 64.3 secs Computing kpt #: 332 total cpu time spent up to now is 64.4 secs Computing kpt #: 333 total cpu time spent up to now is 64.6 secs Computing kpt #: 334 total cpu time spent up to now is 64.8 secs Computing kpt #: 335 total cpu time spent up to now is 65.0 secs Computing kpt #: 336 total cpu time spent up to now is 65.2 secs Computing kpt #: 337 total cpu time spent up to now is 65.4 secs Computing kpt #: 338 total cpu time spent up to now is 65.6 secs Computing kpt #: 339 total cpu time spent up to now is 65.9 secs Computing kpt #: 340 total cpu time spent up to now is 66.1 secs Computing kpt #: 341 total cpu time spent up to now is 66.2 secs Computing kpt #: 342 total cpu time spent up to now is 66.4 secs Computing kpt #: 343 total cpu time spent up to now is 66.6 secs Computing kpt #: 344 total cpu time spent up to now is 66.8 secs Computing kpt #: 345 total cpu time spent up to now is 67.0 secs Computing kpt #: 346 total cpu time spent up to now is 67.2 secs Computing kpt #: 347 total cpu time spent up to now is 67.4 secs Computing kpt #: 348 total cpu time spent up to now is 67.6 secs Computing kpt #: 349 total cpu time spent up to now is 67.8 secs Computing kpt #: 350 total cpu time spent up to now is 68.0 secs Computing kpt #: 351 total cpu time spent up to now is 68.2 secs Computing kpt #: 352 total cpu time spent up to now is 68.3 secs Computing kpt #: 353 total cpu time spent up to now is 68.5 secs Computing kpt #: 354 total cpu time spent up to now is 68.7 secs Computing kpt #: 355 total cpu time spent up to now is 68.9 secs Computing kpt #: 356 total cpu time spent up to now is 69.1 secs Computing kpt #: 357 total cpu time spent up to now is 69.3 secs Computing kpt #: 358 total cpu time spent up to now is 69.5 secs Computing kpt #: 359 total cpu time spent up to now is 69.7 secs Computing kpt #: 360 total cpu time spent up to now is 69.9 secs Computing kpt #: 361 total cpu time spent up to now is 70.1 secs Computing kpt #: 362 total cpu time spent up to now is 70.5 secs Computing kpt #: 363 total cpu time spent up to now is 70.6 secs Computing kpt #: 364 total cpu time spent up to now is 70.8 secs Computing kpt #: 365 total cpu time spent up to now is 71.0 secs Computing kpt #: 366 total cpu time spent up to now is 71.2 secs Computing kpt #: 367 total cpu time spent up to now is 71.3 secs Computing kpt #: 368 total cpu time spent up to now is 71.5 secs Computing kpt #: 369 total cpu time spent up to now is 71.7 secs Computing kpt #: 370 total cpu time spent up to now is 71.8 secs Computing kpt #: 371 total cpu time spent up to now is 72.0 secs Computing kpt #: 372 total cpu time spent up to now is 72.1 secs Computing kpt #: 373 total cpu time spent up to now is 72.3 secs Computing kpt #: 374 total cpu time spent up to now is 72.5 secs Computing kpt #: 375 total cpu time spent up to now is 72.6 secs Computing kpt #: 376 total cpu time spent up to now is 72.8 secs Computing kpt #: 377 total cpu time spent up to now is 72.9 secs Computing kpt #: 378 total cpu time spent up to now is 73.1 secs Computing kpt #: 379 total cpu time spent up to now is 73.2 secs Computing kpt #: 380 total cpu time spent up to now is 73.4 secs Computing kpt #: 381 total cpu time spent up to now is 73.6 secs Computing kpt #: 382 total cpu time spent up to now is 73.7 secs Computing kpt #: 383 total cpu time spent up to now is 73.9 secs Computing kpt #: 384 total cpu time spent up to now is 74.0 secs Computing kpt #: 385 total cpu time spent up to now is 74.2 secs Computing kpt #: 386 total cpu time spent up to now is 74.4 secs Computing kpt #: 387 total cpu time spent up to now is 74.5 secs Computing kpt #: 388 total cpu time spent up to now is 74.7 secs Computing kpt #: 389 total cpu time spent up to now is 74.8 secs Computing kpt #: 390 total cpu time spent up to now is 75.0 secs Computing kpt #: 391 total cpu time spent up to now is 75.2 secs Computing kpt #: 392 total cpu time spent up to now is 75.3 secs Computing kpt #: 393 total cpu time spent up to now is 75.5 secs Computing kpt #: 394 total cpu time spent up to now is 75.7 secs Computing kpt #: 395 total cpu time spent up to now is 75.8 secs Computing kpt #: 396 total cpu time spent up to now is 76.0 secs Computing kpt #: 397 total cpu time spent up to now is 76.1 secs Computing kpt #: 398 total cpu time spent up to now is 76.3 secs Computing kpt #: 399 total cpu time spent up to now is 76.5 secs Computing kpt #: 400 total cpu time spent up to now is 76.7 secs Computing kpt #: 401 total cpu time spent up to now is 76.8 secs Computing kpt #: 402 total cpu time spent up to now is 77.0 secs Computing kpt #: 403 total cpu time spent up to now is 77.2 secs Computing kpt #: 404 total cpu time spent up to now is 77.3 secs Computing kpt #: 405 total cpu time spent up to now is 77.5 secs Computing kpt #: 406 total cpu time spent up to now is 77.7 secs Computing kpt #: 407 total cpu time spent up to now is 77.9 secs Computing kpt #: 408 total cpu time spent up to now is 78.0 secs Computing kpt #: 409 total cpu time spent up to now is 78.2 secs Computing kpt #: 410 total cpu time spent up to now is 78.4 secs Computing kpt #: 411 total cpu time spent up to now is 78.6 secs Computing kpt #: 412 total cpu time spent up to now is 78.8 secs Computing kpt #: 413 total cpu time spent up to now is 79.0 secs Computing kpt #: 414 total cpu time spent up to now is 79.2 secs Computing kpt #: 415 total cpu time spent up to now is 79.4 secs Computing kpt #: 416 total cpu time spent up to now is 79.6 secs Computing kpt #: 417 total cpu time spent up to now is 79.8 secs Computing kpt #: 418 total cpu time spent up to now is 80.0 secs Computing kpt #: 419 total cpu time spent up to now is 80.3 secs Computing kpt #: 420 total cpu time spent up to now is 80.5 secs Computing kpt #: 421 total cpu time spent up to now is 80.7 secs Computing kpt #: 422 total cpu time spent up to now is 80.9 secs Computing kpt #: 423 total cpu time spent up to now is 81.2 secs Computing kpt #: 424 total cpu time spent up to now is 81.4 secs Computing kpt #: 425 total cpu time spent up to now is 81.6 secs Computing kpt #: 426 total cpu time spent up to now is 81.8 secs Computing kpt #: 427 total cpu time spent up to now is 82.0 secs Computing kpt #: 428 total cpu time spent up to now is 82.2 secs Computing kpt #: 429 total cpu time spent up to now is 82.4 secs Computing kpt #: 430 total cpu time spent up to now is 82.6 secs Computing kpt #: 431 total cpu time spent up to now is 82.8 secs Computing kpt #: 432 total cpu time spent up to now is 83.0 secs Computing kpt #: 433 total cpu time spent up to now is 83.2 secs Computing kpt #: 434 total cpu time spent up to now is 83.4 secs Computing kpt #: 435 total cpu time spent up to now is 83.6 secs Computing kpt #: 436 total cpu time spent up to now is 83.8 secs Computing kpt #: 437 total cpu time spent up to now is 84.0 secs Computing kpt #: 438 total cpu time spent up to now is 84.2 secs ethr = 6.25E-08, avg # of iterations = 17.2 total cpu time spent up to now is 84.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2793 PWs) bands (ev): -15.9227 -15.9227 -15.3432 -15.3432 -6.4119 -6.4119 -5.6389 -5.6389 -2.1907 -2.1907 -1.9975 -1.9975 -1.9374 -1.9374 -1.5587 -1.5587 4.2671 4.2671 6.0380 6.0380 6.6548 6.6548 8.0275 8.0275 k = 0.0080 0.0092-0.0000 ( 2809 PWs) bands (ev): -15.9224 -15.9224 -15.3433 -15.3433 -6.4119 -6.4117 -5.6392 -5.6388 -2.1931 -2.1908 -1.9992 -1.9972 -1.9385 -1.9381 -1.5591 -1.5591 4.2699 4.2706 6.0389 6.0401 6.6572 6.6575 8.0291 8.0291 k = 0.0159 0.0184-0.0000 ( 2805 PWs) bands (ev): -15.9215 -15.9214 -15.3436 -15.3436 -6.4116 -6.4111 -5.6396 -5.6388 -2.1980 -2.1935 -2.0023 -1.9983 -1.9414 -1.9406 -1.5603 -1.5602 4.2790 4.2805 6.0427 6.0452 6.6649 6.6654 8.0339 8.0339 k = 0.0239 0.0275-0.0000 ( 2805 PWs) bands (ev): -15.9199 -15.9199 -15.3441 -15.3440 -6.4110 -6.4102 -5.6401 -5.6390 -2.2053 -2.1988 -2.0066 -2.0008 -1.9461 -1.9448 -1.5623 -1.5621 4.2944 4.2966 6.0495 6.0533 6.6778 6.6785 8.0418 8.0418 k = 0.0319 0.0367-0.0000 ( 2801 PWs) bands (ev): -15.9178 -15.9178 -15.3447 -15.3447 -6.4100 -6.4090 -5.6408 -5.6393 -2.2149 -2.2064 -2.0123 -2.0049 -1.9525 -1.9506 -1.5649 -1.5647 4.3160 4.3190 6.0592 6.0641 6.6959 6.6969 8.0529 8.0529 k = 0.0398 0.0459-0.0000 ( 2803 PWs) bands (ev): -15.9151 -15.9150 -15.3455 -15.3455 -6.4088 -6.4076 -5.6416 -5.6397 -2.2267 -2.2165 -2.0194 -2.0106 -1.9605 -1.9580 -1.5684 -1.5681 4.3437 4.3474 6.0715 6.0778 6.7191 6.7204 8.0671 8.0671 k = 0.0478 0.0551-0.0000 ( 2809 PWs) bands (ev): -15.9117 -15.9117 -15.3465 -15.3465 -6.4073 -6.4058 -5.6426 -5.6403 -2.2406 -2.2288 -2.0278 -2.0180 -1.9700 -1.9668 -1.5726 -1.5723 4.3773 4.3818 6.0866 6.0940 6.7475 6.7490 8.0844 8.0844 k = 0.0558 0.0643-0.0000 ( 2805 PWs) bands (ev): -15.9078 -15.9077 -15.3476 -15.3476 -6.4055 -6.4038 -5.6436 -5.6410 -2.2563 -2.2431 -2.0377 -2.0273 -1.9809 -1.9768 -1.5775 -1.5772 4.4167 4.4219 6.1040 6.1128 6.7810 6.7828 8.1047 8.1047 k = 0.0637 0.0735-0.0000 ( 2807 PWs) bands (ev): -15.9033 -15.9032 -15.3489 -15.3489 -6.4034 -6.4016 -5.6448 -5.6419 -2.2738 -2.2594 -2.0491 -2.0384 -1.9930 -1.9879 -1.5831 -1.5828 4.4616 4.4676 6.1238 6.1338 6.8196 6.8216 8.1280 8.1280 k = 0.0717 0.0826-0.0000 ( 2797 PWs) bands (ev): -15.8982 -15.8981 -15.3504 -15.3504 -6.4011 -6.3991 -5.6460 -5.6428 -2.2928 -2.2773 -2.0621 -2.0515 -2.0062 -1.9997 -1.5895 -1.5891 4.5119 4.5187 6.1456 6.1568 6.8631 6.8654 8.1541 8.1541 k = 0.0797 0.0918-0.0000 ( 2797 PWs) bands (ev): -15.8926 -15.8925 -15.3521 -15.3520 -6.3986 -6.3964 -5.6474 -5.6440 -2.3132 -2.2968 -2.0769 -2.0667 -2.0201 -2.0123 -1.5965 -1.5961 4.5674 4.5749 6.1693 6.1818 6.9115 6.9141 8.1830 8.1831 k = 0.0876 0.1010-0.0000 ( 2799 PWs) bands (ev): -15.8865 -15.8864 -15.3538 -15.3538 -6.3959 -6.3935 -5.6488 -5.6452 -2.3347 -2.3175 -2.0934 -2.0839 -2.0346 -2.0253 -1.6042 -1.6038 4.6276 4.6359 6.1946 6.2083 6.9647 6.9676 8.2147 8.2147 k = 0.0956 0.1102-0.0000 ( 2803 PWs) bands (ev): -15.8798 -15.8797 -15.3558 -15.3557 -6.3930 -6.3905 -5.6504 -5.6466 -2.3571 -2.3393 -2.1118 -2.1030 -2.0495 -2.0388 -1.6125 -1.6121 4.6924 4.7015 6.2213 6.2362 7.0226 7.0257 8.2490 8.2490 k = 0.1036 0.1194-0.0000 ( 2807 PWs) bands (ev): -15.8727 -15.8726 -15.3578 -15.3578 -6.3899 -6.3873 -5.6520 -5.6481 -2.3803 -2.3620 -2.1320 -2.1239 -2.0647 -2.0526 -1.6215 -1.6211 4.7615 4.7714 6.2490 6.2651 7.0848 7.0882 8.2857 8.2858 k = 0.1115 0.1286-0.0000 ( 2805 PWs) bands (ev): -15.8651 -15.8649 -15.3600 -15.3600 -6.3866 -6.3840 -5.6537 -5.6497 -2.4041 -2.3853 -2.1540 -2.1466 -2.0801 -2.0668 -1.6310 -1.6307 4.8344 4.8451 6.2774 6.2947 7.1511 7.1549 8.3249 8.3249 k = 0.1195 0.1377-0.0000 ( 2801 PWs) bands (ev): -15.8570 -15.8568 -15.3623 -15.3623 -6.3832 -6.3806 -5.6555 -5.6514 -2.4282 -2.4089 -2.1775 -2.1707 -2.0955 -2.0812 -1.6412 -1.6408 4.9110 4.9225 6.3063 6.3248 7.2213 7.2254 8.3663 8.3664 k = 0.1275 0.1469-0.0000 ( 2805 PWs) bands (ev): -15.8485 -15.8483 -15.3647 -15.3647 -6.3797 -6.3771 -5.6575 -5.6533 -2.4525 -2.4328 -2.2026 -2.1962 -2.1111 -2.0959 -1.6519 -1.6516 4.9907 5.0031 6.3353 6.3549 7.2947 7.2993 8.4098 8.4099 k = 0.1354 0.1561-0.0000 ( 2809 PWs) bands (ev): -15.8396 -15.8394 -15.3672 -15.3672 -6.3761 -6.3735 -5.6595 -5.6554 -2.4767 -2.4567 -2.2289 -2.2230 -2.1266 -2.1107 -1.6631 -1.6628 5.0733 5.0866 6.3639 6.3847 7.3708 7.3758 8.4552 8.4555 k = 0.1434 0.1653-0.0000 ( 2805 PWs) bands (ev): -15.8303 -15.8301 -15.3698 -15.3697 -6.3724 -6.3699 -5.6616 -5.6576 -2.5007 -2.4804 -2.2565 -2.2509 -2.1422 -2.1256 -1.6748 -1.6745 5.1583 5.1725 6.3918 6.4137 7.4485 7.4541 8.5009 8.5027 k = 0.1514 0.1745-0.0000 ( 2807 PWs) bands (ev): -15.8207 -15.8205 -15.3725 -15.3724 -6.3686 -6.3662 -5.6639 -5.6600 -2.5244 -2.5037 -2.2851 -2.2797 -2.1576 -2.1406 -1.6870 -1.6867 5.2452 5.2603 6.4186 6.4416 7.5263 7.5326 8.4605 8.4739 k = 0.1593 0.1837-0.0000 ( 2806 PWs) bands (ev): -15.8108 -15.8106 -15.3752 -15.3751 -6.3648 -6.3626 -5.6663 -5.6627 -2.5475 -2.5265 -2.3147 -2.3095 -2.1729 -2.1555 -1.6996 -1.6993 5.3335 5.3497 6.4438 6.4679 7.6015 7.6089 8.3998 8.4115 k = 0.1673 0.1928-0.0000 ( 2802 PWs) bands (ev): -15.8006 -15.8004 -15.3779 -15.3778 -6.3609 -6.3589 -5.6689 -5.6655 -2.5698 -2.5485 -2.3451 -2.3399 -2.1880 -2.1702 -1.7125 -1.7123 5.4228 5.4400 6.4670 6.4921 7.6697 7.6785 8.3484 8.3582 k = 0.1753 0.2020-0.0000 ( 2808 PWs) bands (ev): -15.7902 -15.7900 -15.3806 -15.3805 -6.3570 -6.3552 -5.6717 -5.6686 -2.5913 -2.5696 -2.3761 -2.3710 -2.2029 -2.1847 -1.7259 -1.7257 5.5124 5.5307 6.4877 6.5138 7.7236 7.7342 8.3140 8.3213 k = 0.1832 0.2112-0.0000 ( 2812 PWs) bands (ev): -15.7796 -15.7794 -15.3834 -15.3833 -6.3530 -6.3515 -5.6747 -5.6720 -2.6119 -2.5898 -2.4077 -2.4026 -2.2173 -2.1989 -1.7396 -1.7394 5.6017 5.6212 6.5053 6.5324 7.7534 7.7660 8.3065 8.3110 k = 0.1912 0.2204-0.0000 ( 2818 PWs) bands (ev): -15.7689 -15.7686 -15.3860 -15.3860 -6.3491 -6.3478 -5.6780 -5.6757 -2.6313 -2.6088 -2.4397 -2.4346 -2.2313 -2.2127 -1.7535 -1.7534 5.6899 5.7107 6.5195 6.5475 7.7529 7.7667 8.3325 8.3348 k = 0.1991 0.2296-0.0000 ( 2814 PWs) bands (ev): -15.7580 -15.7578 -15.3887 -15.3886 -6.3451 -6.3442 -5.6816 -5.6797 -2.6496 -2.6265 -2.4721 -2.4669 -2.2448 -2.2260 -1.7677 -1.7676 5.7761 5.7983 6.5298 6.5586 7.7250 7.7388 8.3891 8.3903 k = 0.2071 0.2388-0.0000 ( 2808 PWs) bands (ev): -15.7471 -15.7469 -15.3912 -15.3911 -6.3410 -6.3405 -5.6854 -5.6841 -2.6665 -2.6429 -2.5047 -2.4992 -2.2578 -2.2387 -1.7821 -1.7820 5.8594 5.8831 6.5358 6.5655 7.6788 7.6917 8.4677 8.4685 k = 0.2151 0.2479-0.0000 ( 2812 PWs) bands (ev): -15.7362 -15.7360 -15.3936 -15.3935 -6.3370 -6.3369 -5.6896 -5.6889 -2.6822 -2.6579 -2.5373 -2.5316 -2.2701 -2.2508 -1.7967 -1.7967 5.9386 5.9640 6.5373 6.5678 7.6223 7.6340 8.5603 8.5610 k = 0.2230 0.2571-0.0000 ( 2814 PWs) bands (ev): -15.7254 -15.7252 -15.3958 -15.3958 -6.3333 -6.3329 -5.6942 -5.6940 -2.6966 -2.6714 -2.5699 -2.5638 -2.2817 -2.2622 -1.8115 -1.8114 6.0122 6.0394 6.5342 6.5655 7.5612 7.5713 8.6618 8.6624 k = 0.2310 0.2663-0.0000 ( 2814 PWs) bands (ev): -15.7147 -15.7145 -15.3978 -15.3978 -6.3296 -6.3288 -5.6997 -5.6992 -2.7098 -2.6837 -2.6023 -2.5955 -2.2925 -2.2729 -1.8263 -1.8263 6.0785 6.1077 6.5265 6.5585 7.4989 7.5074 8.7691 8.7696 k = 0.2390 0.2755-0.0000 ( 2814 PWs) bands (ev): -15.7041 -15.7039 -15.3996 -15.3996 -6.3260 -6.3247 -5.7057 -5.7046 -2.7222 -2.6949 -2.6338 -2.6263 -2.3026 -2.2828 -1.8412 -1.8412 6.1355 6.1667 6.5148 6.5474 7.4381 7.4447 8.8799 8.8806 k = 0.2469 0.2847-0.0000 ( 2810 PWs) bands (ev): -15.6939 -15.6937 -15.4011 -15.4011 -6.3223 -6.3205 -5.7123 -5.7105 -2.7343 -2.7061 -2.6635 -2.6555 -2.3118 -2.2919 -1.8561 -1.8561 6.1808 6.2137 6.5001 6.5328 7.3806 7.3853 8.8600 8.8600 k = 0.2549 0.2939-0.0000 ( 2810 PWs) bands (ev): -15.6839 -15.6837 -15.4022 -15.4022 -6.3186 -6.3162 -5.7193 -5.7168 -2.7475 -2.7210 -2.6876 -2.6816 -2.3201 -2.3001 -1.8711 -1.8710 6.2118 6.2453 6.4838 6.5157 7.3280 7.3310 8.8039 8.8039 k = 0.2629 0.3030-0.0000 ( 2814 PWs) bands (ev): -15.6744 -15.6742 -15.4030 -15.4030 -6.3148 -6.3119 -5.7269 -5.7236 -2.7641 -2.7443 -2.7023 -2.7012 -2.3275 -2.3073 -1.8859 -1.8859 6.2262 6.2585 6.4674 6.4967 7.2816 7.2831 8.7423 8.7423 k = 0.2708 0.3122-0.0000 ( 2818 PWs) bands (ev): -15.6653 -15.6651 -15.4033 -15.4033 -6.3110 -6.3075 -5.7350 -5.7309 -2.7856 -2.7728 -2.7159 -2.7075 -2.3340 -2.3137 -1.9007 -1.9006 6.2235 6.2525 6.4506 6.4755 7.2424 7.2425 8.6781 8.6781 k = 0.2788 0.3214-0.0000 ( 2810 PWs) bands (ev): -15.6568 -15.6566 -15.4031 -15.4031 -6.3071 -6.3030 -5.7435 -5.7387 -2.8111 -2.8026 -2.7234 -2.7103 -2.3396 -2.3192 -1.9154 -1.9152 6.2050 6.2296 6.4310 6.4509 7.2096 7.2103 8.6132 8.6132 k = 0.2868 0.3306-0.0000 ( 2806 PWs) bands (ev): -15.6488 -15.6487 -15.4024 -15.4024 -6.3030 -6.2983 -5.7526 -5.7470 -2.8385 -2.8326 -2.7267 -2.7108 -2.3442 -2.3237 -1.9298 -1.9297 6.1735 6.1940 6.4051 6.4206 7.1835 7.1845 8.5485 8.5485 k = 0.2947 0.3398-0.0000 ( 2802 PWs) bands (ev): -15.6415 -15.6414 -15.4012 -15.4011 -6.2988 -6.2935 -5.7622 -5.7559 -2.8667 -2.8623 -2.7272 -2.7094 -2.3480 -2.3273 -1.9441 -1.9440 6.1323 6.1496 6.3710 6.3834 7.1626 7.1636 8.4848 8.4848 k = 0.3027 0.3490-0.0000 ( 2802 PWs) bands (ev): -15.6349 -15.6348 -15.3993 -15.3993 -6.2945 -6.2886 -5.7723 -5.7652 -2.8948 -2.8915 -2.7254 -2.7064 -2.3507 -2.3301 -1.9582 -1.9580 6.0841 6.0991 6.3287 6.3393 7.1447 7.1454 8.4225 8.4225 k = 0.3107 0.3581-0.0000 ( 2806 PWs) bands (ev): -15.6291 -15.6290 -15.3969 -15.3968 -6.2900 -6.2835 -5.7829 -5.7750 -2.9227 -2.9201 -2.7218 -2.7019 -2.3526 -2.3319 -1.9720 -1.9718 6.0310 6.0444 6.2794 6.2888 7.1276 7.1278 8.3619 8.3620 k = 0.3186 0.3673-0.0000 ( 2800 PWs) bands (ev): -15.6239 -15.6239 -15.3938 -15.3938 -6.2854 -6.2782 -5.7939 -5.7853 -2.9500 -2.9479 -2.7166 -2.6960 -2.3537 -2.3330 -1.9854 -1.9852 5.9746 5.9869 6.2244 6.2333 7.1094 7.1095 8.3033 8.3033 k = 0.3266 0.3765-0.0000 ( 2800 PWs) bands (ev): -15.6196 -15.6195 -15.3902 -15.3901 -6.2805 -6.2727 -5.8053 -5.7960 -2.9767 -2.9749 -2.7100 -2.6889 -2.3539 -2.3332 -1.9986 -1.9983 5.9161 5.9275 6.1652 6.1738 7.0887 7.0893 8.2467 8.2467 k = 0.3346 0.3857-0.0000 ( 2796 PWs) bands (ev): -15.6159 -15.6158 -15.3861 -15.3860 -6.2754 -6.2670 -5.8172 -5.8072 -3.0026 -3.0011 -2.7021 -2.6807 -2.3533 -2.3327 -2.0113 -2.0110 5.8564 5.8672 6.1031 6.1116 7.0652 7.0662 8.1922 8.1922 k = 0.3425 0.3949-0.0000 ( 2798 PWs) bands (ev): -15.6129 -15.6129 -15.3815 -15.3814 -6.2701 -6.2610 -5.8294 -5.8187 -3.0276 -3.0264 -2.6932 -2.6716 -2.3520 -2.3315 -2.0237 -2.0234 5.7963 5.8066 6.0392 6.0476 7.0387 7.0399 8.1400 8.1400 k = 0.3505 0.4040-0.0000 ( 2794 PWs) bands (ev): -15.6105 -15.6105 -15.3766 -15.3765 -6.2644 -6.2548 -5.8420 -5.8306 -3.0517 -3.0507 -2.6833 -2.6616 -2.3500 -2.3297 -2.0357 -2.0353 5.7365 5.7464 5.9744 5.9826 7.0093 7.0107 8.0902 8.0902 k = 0.3585 0.4132-0.0000 ( 2798 PWs) bands (ev): -15.6087 -15.6087 -15.3713 -15.3712 -6.2586 -6.2484 -5.8548 -5.8429 -3.0748 -3.0739 -2.6726 -2.6509 -2.3474 -2.3274 -2.0471 -2.0467 5.6775 5.6869 5.9094 5.9175 6.9773 6.9788 8.0427 8.0427 k = 0.3664 0.4224-0.0000 ( 2804 PWs) bands (ev): -15.6075 -15.6074 -15.3658 -15.3657 -6.2524 -6.2416 -5.8680 -5.8555 -3.0969 -3.0962 -2.6613 -2.6397 -2.3443 -2.3246 -2.0581 -2.0577 5.6198 5.6288 5.8449 5.8528 6.9432 6.9448 7.9977 7.9977 k = 0.3744 0.4316-0.0000 ( 2796 PWs) bands (ev): -15.6066 -15.6066 -15.3602 -15.3601 -6.2459 -6.2346 -5.8814 -5.8683 -3.1180 -3.1173 -2.6495 -2.6282 -2.3407 -2.3214 -2.0686 -2.0681 5.5637 5.5723 5.7816 5.7893 6.9076 6.9092 7.9552 7.9552 k = 0.3824 0.4408-0.0000 ( 2796 PWs) bands (ev): -15.6061 -15.6061 -15.3545 -15.3544 -6.2391 -6.2273 -5.8949 -5.8814 -3.1379 -3.1373 -2.6374 -2.6164 -2.3368 -2.3179 -2.0786 -2.0781 5.5097 5.5178 5.7199 5.7272 6.8711 6.8728 7.9151 7.9151 k = 0.3903 0.4500-0.0000 ( 2804 PWs) bands (ev): -15.6059 -15.6059 -15.3489 -15.3487 -6.2320 -6.2197 -5.9087 -5.8946 -3.1567 -3.1562 -2.6250 -2.6046 -2.3325 -2.3141 -2.0879 -2.0874 5.4580 5.4656 5.6602 5.6673 6.8344 6.8360 7.8776 7.8776 k = 0.3983 0.4591-0.0000 ( 2800 PWs) bands (ev): -15.6059 -15.6059 -15.3433 -15.3432 -6.2245 -6.2117 -5.9225 -5.9080 -3.1743 -3.1738 -2.6127 -2.5929 -2.3280 -2.3103 -2.0967 -2.0962 5.4088 5.4160 5.6031 5.6098 6.7979 6.7994 7.8427 7.8427 k = 0.4063 0.4683-0.0000 ( 2796 PWs) bands (ev): -15.6061 -15.6061 -15.3379 -15.3378 -6.2167 -6.2034 -5.9364 -5.9215 -3.1906 -3.1902 -2.6004 -2.5814 -2.3234 -2.3065 -2.1049 -2.1043 5.3626 5.3693 5.5488 5.5551 6.7623 6.7637 7.8103 7.8103 k = 0.4142 0.4775-0.0000 ( 2794 PWs) bands (ev): -15.6065 -15.6065 -15.3328 -15.3326 -6.2085 -6.1948 -5.9503 -5.9351 -3.2058 -3.2054 -2.5885 -2.5703 -2.3187 -2.3026 -2.1125 -2.1119 5.3193 5.3256 5.4978 5.5036 6.7279 6.7292 7.7805 7.7805 k = 0.4222 0.4867-0.0000 ( 2786 PWs) bands (ev): -15.6069 -15.6069 -15.3279 -15.3278 -6.1999 -6.1858 -5.9642 -5.9487 -3.2196 -3.2193 -2.5769 -2.5598 -2.3140 -2.2990 -2.1194 -2.1188 5.2794 5.2851 5.4503 5.4557 6.6953 6.6965 7.7533 7.7533 k = 0.4302 0.4959-0.0000 ( 2782 PWs) bands (ev): -15.6074 -15.6074 -15.3233 -15.3232 -6.1910 -6.1766 -5.9780 -5.9623 -3.2322 -3.2320 -2.5659 -2.5500 -2.3094 -2.2955 -2.1257 -2.1250 5.2429 5.2480 5.4066 5.4115 6.6648 6.6659 7.7287 7.7287 k = 0.4381 0.5051-0.0000 ( 2790 PWs) bands (ev): -15.6079 -15.6079 -15.3192 -15.3191 -6.1818 -6.1670 -5.9918 -5.9759 -3.2435 -3.2433 -2.5555 -2.5410 -2.3050 -2.2924 -2.1313 -2.1306 5.2099 5.2145 5.3670 5.3714 6.6368 6.6378 7.7068 7.7068 k = 0.4381 0.5051-0.0000 ( 2790 PWs) bands (ev): -15.6079 -15.6079 -15.3192 -15.3191 -6.1818 -6.1670 -5.9918 -5.9759 -3.2435 -3.2433 -2.5555 -2.5410 -2.3050 -2.2924 -2.1313 -2.1306 5.2099 5.2145 5.3670 5.3714 6.6368 6.6378 7.7068 7.7068 k = 0.4260 0.5051-0.0000 ( 2788 PWs) bands (ev): -15.6077 -15.6077 -15.3219 -15.3218 -6.1879 -6.1733 -5.9827 -5.9670 -3.2357 -3.2354 -2.5621 -2.5467 -2.3078 -2.2944 -2.1277 -2.1269 5.2315 5.2365 5.3929 5.3976 6.6560 6.6571 7.7221 7.7222 k = 0.4138 0.5051-0.0000 ( 2785 PWs) bands (ev): -15.6078 -15.6078 -15.3248 -15.3247 -6.1938 -6.1795 -5.9736 -5.9580 -3.2262 -3.2259 -2.5687 -2.5524 -2.3106 -2.2964 -2.1236 -2.1228 5.2554 5.2607 5.4213 5.4264 6.6786 6.6797 7.7412 7.7413 k = 0.4016 0.5051-0.0000 ( 2793 PWs) bands (ev): -15.6082 -15.6082 -15.3279 -15.3278 -6.1996 -6.1856 -5.9644 -5.9489 -3.2152 -3.2148 -2.5753 -2.5583 -2.3133 -2.2984 -2.1191 -2.1182 5.2815 5.2872 5.4523 5.4577 6.7044 6.7056 7.7638 7.7641 k = 0.3894 0.5051-0.0000 ( 2793 PWs) bands (ev): -15.6088 -15.6088 -15.3311 -15.3310 -6.2052 -6.1915 -5.9551 -5.9399 -3.2026 -3.2022 -2.5820 -2.5643 -2.3159 -2.3002 -2.1141 -2.1130 5.3098 5.3159 5.4855 5.4914 6.7334 6.7347 7.7900 7.7903 k = 0.3773 0.5051-0.0000 ( 2789 PWs) bands (ev): -15.6097 -15.6096 -15.3345 -15.3344 -6.2107 -6.1972 -5.9458 -5.9308 -3.1887 -3.1883 -2.5888 -2.5705 -2.3182 -2.3019 -2.1085 -2.1073 5.3402 5.3467 5.5210 5.5272 6.7655 6.7669 7.8196 7.8200 k = 0.3651 0.5051-0.0000 ( 2793 PWs) bands (ev): -15.6108 -15.6108 -15.3380 -15.3379 -6.2160 -6.2029 -5.9364 -5.9217 -3.1736 -3.1732 -2.5957 -2.5769 -2.3201 -2.3033 -2.1023 -2.1011 5.3726 5.3794 5.5586 5.5652 6.8005 6.8020 7.8525 7.8530 k = 0.3529 0.5051-0.0000 ( 2803 PWs) bands (ev): -15.6122 -15.6121 -15.3417 -15.3416 -6.2212 -6.2084 -5.9272 -5.9127 -3.1574 -3.1569 -2.6027 -2.5834 -2.3216 -2.3043 -2.0955 -2.0943 5.4069 5.4141 5.5982 5.6051 6.8383 6.8399 7.8885 7.8890 k = 0.3408 0.5051-0.0000 ( 2803 PWs) bands (ev): -15.6138 -15.6137 -15.3454 -15.3453 -6.2262 -6.2138 -5.9180 -5.9038 -3.1403 -3.1397 -2.6098 -2.5901 -2.3225 -2.3048 -2.0881 -2.0869 5.4431 5.4506 5.6395 5.6468 6.8787 6.8804 7.9274 7.9281 k = 0.3286 0.5051-0.0000 ( 2803 PWs) bands (ev): -15.6156 -15.6155 -15.3493 -15.3491 -6.2311 -6.2190 -5.9088 -5.8950 -3.1225 -3.1217 -2.6170 -2.5969 -2.3228 -2.3046 -2.0801 -2.0788 5.4809 5.4889 5.6824 5.6901 6.9216 6.9234 7.9691 7.9699 k = 0.3164 0.5051-0.0000 ( 2803 PWs) bands (ev): -15.6176 -15.6175 -15.3532 -15.3530 -6.2359 -6.2241 -5.8998 -5.8863 -3.1041 -3.1032 -2.6242 -2.6038 -2.3222 -2.3037 -2.0716 -2.0702 5.5203 5.5286 5.7267 5.7348 6.9669 6.9687 8.0133 8.0142 k = 0.3043 0.5051-0.0000 ( 2807 PWs) bands (ev): -15.6197 -15.6197 -15.3571 -15.3570 -6.2405 -6.2292 -5.8909 -5.8778 -3.0855 -3.0842 -2.6315 -2.6109 -2.3207 -2.3020 -2.0625 -2.0611 5.5612 5.5699 5.7722 5.7806 7.0141 7.0161 8.0598 8.0607 k = 0.2921 0.5051-0.0000 ( 2811 PWs) bands (ev): -15.6220 -15.6220 -15.3611 -15.3609 -6.2450 -6.2341 -5.8821 -5.8694 -3.0667 -3.0651 -2.6388 -2.6180 -2.3182 -2.2992 -2.0529 -2.0514 5.6033 5.6124 5.8186 5.8275 7.0633 7.0653 8.1081 8.1092 k = 0.2799 0.5051-0.0000 ( 2809 PWs) bands (ev): -15.6244 -15.6244 -15.3651 -15.3649 -6.2494 -6.2389 -5.8736 -5.8612 -3.0481 -3.0461 -2.6462 -2.6251 -2.3144 -2.2953 -2.0428 -2.0413 5.6466 5.6561 5.8658 5.8750 7.1141 7.1162 8.1581 8.1593 k = 0.2677 0.5051-0.0000 ( 2807 PWs) bands (ev): -15.6270 -15.6269 -15.3690 -15.3689 -6.2537 -6.2435 -5.8652 -5.8533 -3.0299 -3.0273 -2.6535 -2.6322 -2.3093 -2.2902 -2.0324 -2.0307 5.6909 5.7008 5.9134 5.9230 7.1663 7.1685 8.2091 8.2105 k = 0.2556 0.5051-0.0000 ( 2806 PWs) bands (ev): -15.6296 -15.6295 -15.3730 -15.3728 -6.2578 -6.2481 -5.8570 -5.8456 -3.0122 -3.0091 -2.6607 -2.6393 -2.3028 -2.2836 -2.0217 -2.0199 5.7360 5.7463 5.9613 5.9712 7.2196 7.2218 8.2607 8.2622 k = 0.2434 0.5051-0.0000 ( 2806 PWs) bands (ev): -15.6323 -15.6322 -15.3769 -15.3767 -6.2618 -6.2525 -5.8492 -5.8381 -2.9954 -2.9916 -2.6678 -2.6463 -2.2946 -2.2756 -2.0108 -2.0088 5.7818 5.7924 6.0090 6.0194 7.2737 7.2760 8.3122 8.3140 k = 0.2312 0.5051-0.0000 ( 2810 PWs) bands (ev): -15.6350 -15.6349 -15.3807 -15.3806 -6.2657 -6.2569 -5.8415 -5.8310 -2.9796 -2.9750 -2.6747 -2.6531 -2.2848 -2.2661 -1.9998 -1.9976 5.8279 5.8390 6.0564 6.0671 7.3284 7.3307 8.3629 8.3649 k = 0.2191 0.5051-0.0000 ( 2810 PWs) bands (ev): -15.6377 -15.6377 -15.3844 -15.3843 -6.2694 -6.2610 -5.8342 -5.8242 -2.9650 -2.9596 -2.6814 -2.6598 -2.2734 -2.2550 -1.9889 -1.9865 5.8744 5.8858 6.1030 6.1141 7.3832 7.3856 8.4118 8.4141 k = 0.2069 0.5051-0.0000 ( 2812 PWs) bands (ev): -15.6405 -15.6404 -15.3881 -15.3880 -6.2730 -6.2651 -5.8272 -5.8176 -2.9517 -2.9455 -2.6878 -2.6663 -2.2602 -2.2423 -1.9780 -1.9755 5.9208 5.9326 6.1487 6.1601 7.4379 7.4404 8.4577 8.4604 k = 0.1947 0.5051-0.0000 ( 2818 PWs) bands (ev): -15.6432 -15.6431 -15.3916 -15.3915 -6.2765 -6.2690 -5.8205 -5.8114 -2.9398 -2.9328 -2.6939 -2.6725 -2.2454 -2.2280 -1.9675 -1.9647 5.9670 5.9791 6.1930 6.2047 7.4922 7.4947 8.4992 8.5023 k = 0.1826 0.5051-0.0000 ( 2814 PWs) bands (ev): -15.6459 -15.6458 -15.3951 -15.3949 -6.2798 -6.2727 -5.8141 -5.8056 -2.9292 -2.9215 -2.6996 -2.6785 -2.2290 -2.2123 -1.9574 -1.9544 6.0127 6.0252 6.2356 6.2477 7.5456 7.5483 8.5347 8.5383 k = 0.1704 0.5051-0.0000 ( 2812 PWs) bands (ev): -15.6485 -15.6484 -15.3983 -15.3982 -6.2829 -6.2763 -5.8081 -5.8001 -2.9200 -2.9117 -2.7049 -2.6842 -2.2113 -2.1952 -1.9479 -1.9446 6.0576 6.0704 6.2764 6.2886 7.5979 7.6007 8.5622 8.5664 k = 0.1582 0.5051-0.0000 ( 2813 PWs) bands (ev): -15.6510 -15.6509 -15.4014 -15.4013 -6.2858 -6.2797 -5.8025 -5.7950 -2.9121 -2.9033 -2.7097 -2.6896 -2.1924 -2.1770 -1.9391 -1.9355 6.1015 6.1146 6.3148 6.3274 7.6488 7.6516 8.5798 8.5845 k = 0.1460 0.5051-0.0000 ( 2813 PWs) bands (ev): -15.6534 -15.6533 -15.4043 -15.4043 -6.2885 -6.2829 -5.7972 -5.7903 -2.9055 -2.8964 -2.7141 -2.6947 -2.1725 -2.1579 -1.9311 -1.9273 6.1441 6.1574 6.3508 6.3635 7.6978 7.7008 8.5859 8.5911 k = 0.1339 0.5051-0.0000 ( 2818 PWs) bands (ev): -15.6557 -15.6556 -15.4071 -15.4070 -6.2911 -6.2859 -5.7923 -5.7859 -2.9000 -2.8908 -2.7180 -2.6995 -2.1520 -2.1381 -1.9241 -1.9201 6.1851 6.1985 6.3841 6.3969 7.7449 7.7480 8.5798 8.5853 k = 0.1217 0.5051-0.0000 ( 2814 PWs) bands (ev): -15.6579 -15.6578 -15.4096 -15.4096 -6.2934 -6.2887 -5.7878 -5.7820 -2.8954 -2.8863 -2.7214 -2.7040 -2.1310 -2.1178 -1.9183 -1.9140 6.2242 6.2376 6.4145 6.4273 7.7897 7.7929 8.5620 8.5678 k = 0.1095 0.5051-0.0000 ( 2812 PWs) bands (ev): -15.6599 -15.6598 -15.4120 -15.4119 -6.2955 -6.2913 -5.7837 -5.7784 -2.8917 -2.8829 -2.7243 -2.7082 -2.1098 -2.0974 -1.9137 -1.9092 6.2610 6.2743 6.4418 6.4546 7.8322 7.8355 8.5347 8.5404 k = 0.0974 0.5051-0.0000 ( 2808 PWs) bands (ev): -15.6617 -15.6616 -15.4141 -15.4140 -6.2974 -6.2937 -5.7799 -5.7752 -2.8888 -2.8804 -2.7267 -2.7120 -2.0887 -2.0770 -1.9105 -1.9057 6.2952 6.3084 6.4661 6.4786 7.8723 7.8757 8.5006 8.5061 k = 0.0852 0.5051-0.0000 ( 2810 PWs) bands (ev): -15.6633 -15.6633 -15.4160 -15.4159 -6.2991 -6.2958 -5.7766 -5.7725 -2.8864 -2.8787 -2.7287 -2.7156 -2.0681 -2.0571 -1.9088 -1.9038 6.3266 6.3393 6.4872 6.4994 7.9099 7.9135 8.4624 8.4677 k = 0.0730 0.5051-0.0000 ( 2812 PWs) bands (ev): -15.6648 -15.6648 -15.4176 -15.4176 -6.3006 -6.2977 -5.7737 -5.7701 -2.8844 -2.8776 -2.7302 -2.7188 -2.0481 -2.0378 -1.9086 -1.9033 6.3548 6.3668 6.5054 6.5168 7.9452 7.9489 8.4226 8.4276 k = 0.0609 0.5051-0.0000 ( 2812 PWs) bands (ev): -15.6660 -15.6660 -15.4191 -15.4190 -6.3018 -6.2994 -5.7711 -5.7682 -2.8829 -2.8770 -2.7313 -2.7216 -2.0290 -2.0194 -1.9100 -1.9045 6.3796 6.3905 6.5206 6.5311 7.9783 7.9819 8.3831 8.3878 k = 0.0487 0.5051-0.0000 ( 2812 PWs) bands (ev): -15.6671 -15.6670 -15.4202 -15.4202 -6.3027 -6.3008 -5.7690 -5.7666 -2.8816 -2.8767 -2.7320 -2.7242 -2.0112 -2.0022 -1.9129 -1.9072 6.4006 6.4101 6.5330 6.5421 8.0091 8.0126 8.3455 8.3498 k = 0.0365 0.5051-0.0000 ( 2816 PWs) bands (ev): -15.6679 -15.6679 -15.4211 -15.4211 -6.3034 -6.3020 -5.7673 -5.7655 -2.8805 -2.8768 -2.7323 -2.7264 -1.9949 -1.9867 -1.9172 -1.9115 6.4177 6.4253 6.5428 6.5502 8.0372 8.0405 8.3112 8.3150 k = 0.0243 0.5051-0.0000 ( 2817 PWs) bands (ev): -15.6685 -15.6684 -15.4218 -15.4218 -6.3038 -6.3029 -5.7660 -5.7648 -2.8796 -2.8771 -2.7322 -2.7282 -1.9805 -1.9736 -1.9223 -1.9170 6.4305 6.4359 6.5501 6.5553 8.0616 8.0644 8.2822 8.2853 k = 0.0122 0.5051-0.0000 ( 2816 PWs) bands (ev): -15.6688 -15.6688 -15.4222 -15.4222 -6.3040 -6.3035 -5.7651 -5.7645 -2.8788 -2.8776 -2.7318 -2.7298 -1.9689 -1.9643 -1.9268 -1.9230 6.4390 6.4418 6.5551 6.5578 8.0798 8.0814 8.2619 8.2637 k = 0.0000 0.5051-0.0000 ( 2818 PWs) bands (ev): -15.6689 -15.6689 -15.4223 -15.4223 -6.3039 -6.3039 -5.7645 -5.7645 -2.8781 -2.8781 -2.7309 -2.7309 -1.9625 -1.9625 -1.9274 -1.9274 6.4427 6.4427 6.5577 6.5577 8.0873 8.0873 8.2550 8.2550 k = 0.0000 0.5051-0.0000 ( 2818 PWs) bands (ev): -15.6689 -15.6689 -15.4223 -15.4223 -6.3039 -6.3039 -5.7645 -5.7645 -2.8781 -2.8781 -2.7309 -2.7309 -1.9625 -1.9625 -1.9274 -1.9274 6.4427 6.4427 6.5577 6.5577 8.0873 8.0873 8.2550 8.2550 k = 0.0000 0.5051 0.0120 ( 2818 PWs) bands (ev): -15.6687 -15.6687 -15.4225 -15.4225 -6.3040 -6.3038 -5.7655 -5.7653 -2.8784 -2.8765 -2.7317 -2.7292 -1.9633 -1.9610 -1.9281 -1.9263 6.4394 6.4396 6.5531 6.5537 8.0896 8.0910 8.2567 8.2568 k = 0.0000 0.5051 0.0239 ( 2814 PWs) bands (ev): -15.6682 -15.6682 -15.4229 -15.4229 -6.3042 -6.3038 -5.7682 -5.7677 -2.8772 -2.8734 -2.7314 -2.7264 -1.9634 -1.9588 -1.9286 -1.9248 6.4297 6.4300 6.5401 6.5412 8.0976 8.1005 8.2619 8.2622 k = 0.0000 0.5051 0.0359 ( 2806 PWs) bands (ev): -15.6673 -15.6673 -15.4237 -15.4237 -6.3044 -6.3038 -5.7726 -5.7718 -2.8746 -2.8689 -2.7301 -2.7226 -1.9628 -1.9560 -1.9287 -1.9230 6.4138 6.4144 6.5193 6.5209 8.1110 8.1152 8.2703 8.2707 k = 0.0000 0.5051 0.0478 ( 2816 PWs) bands (ev): -15.6661 -15.6661 -15.4249 -15.4249 -6.3047 -6.3039 -5.7786 -5.7775 -2.8706 -2.8630 -2.7278 -2.7179 -1.9616 -1.9526 -1.9284 -1.9209 6.3923 6.3930 6.4913 6.4933 8.1288 8.1343 8.2811 8.2818 k = 0.0000 0.5051 0.0598 ( 2814 PWs) bands (ev): -15.6646 -15.6646 -15.4263 -15.4263 -6.3050 -6.3040 -5.7862 -5.7848 -2.8654 -2.8559 -2.7247 -2.7123 -1.9597 -1.9485 -1.9279 -1.9184 6.3656 6.3665 6.4571 6.4594 8.1503 8.1568 8.2938 8.2946 k = 0.0000 0.5051 0.0718 ( 2814 PWs) bands (ev): -15.6627 -15.6627 -15.4281 -15.4281 -6.3052 -6.3040 -5.7952 -5.7936 -2.8589 -2.8475 -2.7207 -2.7060 -1.9572 -1.9438 -1.9270 -1.9156 6.3344 6.3353 6.4178 6.4202 8.1743 8.1817 8.3075 8.3085 k = 0.0000 0.5051 0.0837 ( 2812 PWs) bands (ev): -15.6604 -15.6604 -15.4301 -15.4301 -6.3054 -6.3040 -5.8057 -5.8038 -2.8513 -2.8379 -2.7160 -2.6989 -1.9541 -1.9385 -1.9258 -1.9125 6.2993 6.3003 6.3743 6.3768 8.1998 8.2078 8.3212 8.3224 k = 0.0000 0.5051 0.0957 ( 2812 PWs) bands (ev): -15.6579 -15.6579 -15.4325 -15.4325 -6.3055 -6.3039 -5.8175 -5.8154 -2.8426 -2.8273 -2.7106 -2.6912 -1.9505 -1.9328 -1.9242 -1.9090 6.2610 6.2620 6.3275 6.3300 8.2257 8.2343 8.3342 8.3356 k = 0.0000 0.5051 0.1076 ( 2816 PWs) bands (ev): -15.6550 -15.6550 -15.4352 -15.4351 -6.3054 -6.3037 -5.8305 -5.8282 -2.8330 -2.8158 -2.7047 -2.6831 -1.9463 -1.9266 -1.9223 -1.9051 6.2201 6.2211 6.2785 6.2808 8.2512 8.2600 8.3458 8.3474 k = 0.0000 0.5051 0.1196 ( 2814 PWs) bands (ev): -15.6518 -15.6518 -15.4381 -15.4381 -6.3052 -6.3032 -5.8447 -5.8422 -2.8226 -2.8034 -2.6984 -2.6746 -1.9417 -1.9201 -1.9200 -1.9009 6.1773 6.1782 6.2279 6.2299 8.2754 8.2844 8.3554 8.3573 k = 0.0000 0.5051 0.1316 ( 2812 PWs) bands (ev): -15.6483 -15.6483 -15.4413 -15.4413 -6.3046 -6.3026 -5.8598 -5.8571 -2.8114 -2.7904 -2.6918 -2.6658 -1.9367 -1.9175 -1.9131 -1.8962 6.1332 6.1339 6.1766 6.1783 8.2977 8.3066 8.3628 8.3649 k = 0.0000 0.5051 0.1435 ( 2810 PWs) bands (ev): -15.6445 -15.6445 -15.4449 -15.4448 -6.3038 -6.3016 -5.8758 -5.8729 -2.7997 -2.7768 -2.6849 -2.6569 -1.9313 -1.9146 -1.9061 -1.8912 6.0882 6.0887 6.1251 6.1264 8.3174 8.3263 8.3678 8.3702 k = 0.0000 0.5051 0.1555 ( 2814 PWs) bands (ev): -15.6405 -15.6405 -15.4486 -15.4486 -6.3027 -6.3003 -5.8925 -5.8895 -2.7876 -2.7628 -2.6780 -2.6480 -1.9258 -1.9113 -1.8989 -1.8859 6.0429 6.0431 6.0742 6.0749 8.3343 8.3429 8.3705 8.3732 k = 0.0000 0.5051 0.1674 ( 2816 PWs) bands (ev): -15.6362 -15.6362 -15.4527 -15.4527 -6.3011 -6.2986 -5.9099 -5.9068 -2.7751 -2.7485 -2.6711 -2.6393 -1.9201 -1.9077 -1.8918 -1.8800 5.9975 5.9977 6.0242 6.0243 8.3480 8.3563 8.3711 8.3742 k = 0.0000 0.5051 0.1794 ( 2822 PWs) bands (ev): -15.6316 -15.6316 -15.4570 -15.4570 -6.2991 -6.2964 -5.9278 -5.9246 -2.7625 -2.7341 -2.6643 -2.6307 -1.9143 -1.9037 -1.8848 -1.8738 5.9525 5.9531 5.9751 5.9756 8.3583 8.3666 8.3699 8.3736 k = 0.0000 0.5051 0.1914 ( 2820 PWs) bands (ev): -15.6268 -15.6268 -15.4615 -15.4615 -6.2965 -6.2937 -5.9461 -5.9427 -2.7499 -2.7197 -2.6577 -2.6225 -1.9087 -1.8994 -1.8779 -1.8673 5.9083 5.9094 5.9277 5.9289 8.3644 8.3672 8.3726 8.3737 k = 0.0000 0.5051 0.2033 ( 2820 PWs) bands (ev): -15.6217 -15.6217 -15.4663 -15.4663 -6.2934 -6.2905 -5.9647 -5.9612 -2.7374 -2.7055 -2.6514 -2.6147 -1.9033 -1.8946 -1.8713 -1.8605 5.8655 5.8669 5.8825 5.8843 8.3633 8.3643 8.3738 8.3779 k = 0.0000 0.5051 0.2153 ( 2818 PWs) bands (ev): -15.6165 -15.6165 -15.4713 -15.4713 -6.2897 -6.2866 -5.9834 -5.9798 -2.7251 -2.6915 -2.6454 -2.6073 -1.8981 -1.8896 -1.8649 -1.8537 5.8244 5.8261 5.8397 5.8421 8.3587 8.3606 8.3752 8.3795 k = 0.0000 0.5051 0.2272 ( 2822 PWs) bands (ev): -15.6110 -15.6110 -15.4765 -15.4765 -6.2853 -6.2822 -6.0021 -5.9985 -2.7131 -2.6779 -2.6400 -2.6006 -1.8931 -1.8845 -1.8587 -1.8470 5.7854 5.7872 5.7996 5.8023 8.3535 8.3557 8.3749 8.3788 k = 0.0000 0.5051 0.2392 ( 2820 PWs) bands (ev): -15.6054 -15.6054 -15.4819 -15.4819 -6.2802 -6.2770 -6.0208 -6.0171 -2.7015 -2.6649 -2.6351 -2.5945 -1.8883 -1.8795 -1.8526 -1.8407 5.7490 5.7507 5.7623 5.7652 8.3481 8.3505 8.3729 8.3763 k = 0.0000 0.5051 0.2512 ( 2816 PWs) bands (ev): -15.5996 -15.5996 -15.4874 -15.4874 -6.2744 -6.2711 -6.0394 -6.0356 -2.6905 -2.6525 -2.6307 -2.5891 -1.8837 -1.8746 -1.8466 -1.8347 5.7153 5.7170 5.7279 5.7309 8.3429 8.3452 8.3694 8.3724 k = 0.0000 0.5051 0.2631 ( 2818 PWs) bands (ev): -15.5937 -15.5937 -15.4932 -15.4931 -6.2679 -6.2645 -6.0577 -6.0539 -2.6801 -2.6408 -2.6270 -2.5845 -1.8792 -1.8702 -1.8410 -1.8292 5.6848 5.6862 5.6966 5.6995 8.3379 8.3402 8.3650 8.3674 k = 0.0000 0.5051 0.2751 ( 2818 PWs) bands (ev): -15.5876 -15.5876 -15.4990 -15.4990 -6.2606 -6.2571 -6.0756 -6.0718 -2.6704 -2.6299 -2.6240 -2.5807 -1.8750 -1.8661 -1.8356 -1.8243 5.6576 5.6587 5.6685 5.6712 8.3334 8.3357 8.3598 8.3617 k = 0.0000 0.5051 0.2870 ( 2810 PWs) bands (ev): -15.5814 -15.5814 -15.5050 -15.5050 -6.2524 -6.2488 -6.0932 -6.0893 -2.6614 -2.6218 -2.6199 -2.5778 -1.8710 -1.8627 -1.8306 -1.8202 5.6339 5.6347 5.6436 5.6462 8.3296 8.3318 8.3542 8.3556 k = 0.0000 0.5051 0.2990 ( 2816 PWs) bands (ev): -15.5751 -15.5751 -15.5112 -15.5112 -6.2435 -6.2398 -6.1103 -6.1064 -2.6533 -2.6203 -2.6108 -2.5758 -1.8673 -1.8598 -1.8260 -1.8167 5.6138 5.6143 5.6222 5.6246 8.3266 8.3287 8.3486 8.3495 k = 0.0000 0.5051 0.3110 ( 2816 PWs) bands (ev): -15.5688 -15.5688 -15.5174 -15.5174 -6.2337 -6.2300 -6.1268 -6.1229 -2.6460 -2.6196 -2.6027 -2.5748 -1.8640 -1.8576 -1.8219 -1.8141 5.5975 5.5976 5.6043 5.6064 8.3245 8.3264 8.3432 8.3437 k = 0.0000 0.5051 0.3229 ( 2818 PWs) bands (ev): -15.5624 -15.5624 -15.5237 -15.5237 -6.2231 -6.2193 -6.1427 -6.1388 -2.6395 -2.6198 -2.5956 -2.5747 -1.8611 -1.8561 -1.8183 -1.8123 5.5848 5.5851 5.5900 5.5919 8.3235 8.3252 8.3382 8.3383 k = 0.0000 0.5051 0.3349 ( 2820 PWs) bands (ev): -15.5559 -15.5559 -15.5301 -15.5301 -6.2116 -6.2079 -6.1580 -6.1541 -2.6340 -2.6209 -2.5895 -2.5756 -1.8587 -1.8553 -1.8155 -1.8113 5.5759 5.5765 5.5794 5.5811 8.3234 8.3249 8.3335 8.3338 k = 0.0000 0.5051 0.3468 ( 2824 PWs) bands (ev): -15.5495 -15.5494 -15.5365 -15.5365 -6.1994 -6.1956 -6.1725 -6.1687 -2.6293 -2.6228 -2.5845 -2.5775 -1.8569 -1.8552 -1.8133 -1.8112 5.5709 5.5718 5.5727 5.5741 8.3245 8.3257 8.3296 8.3302 k = 0.0000 0.5051 0.3588 ( 2820 PWs) bands (ev): -15.5430 -15.5430 -15.5430 -15.5430 -6.1864 -6.1864 -6.1825 -6.1825 -2.6256 -2.6256 -2.5805 -2.5805 -1.8557 -1.8557 -1.8118 -1.8118 5.5699 5.5699 5.5710 5.5710 8.3265 8.3265 8.3274 8.3274 k = 0.0000 0.5051 0.3588 ( 2820 PWs) bands (ev): -15.5430 -15.5430 -15.5430 -15.5430 -6.1864 -6.1864 -6.1825 -6.1825 -2.6256 -2.6256 -2.5805 -2.5805 -1.8557 -1.8557 -1.8118 -1.8118 5.5699 5.5699 5.5710 5.5710 8.3265 8.3265 8.3274 8.3274 k = 0.0122 0.5051 0.3588 ( 2814 PWs) bands (ev): -15.5428 -15.5428 -15.5428 -15.5428 -6.1862 -6.1862 -6.1823 -6.1823 -2.6258 -2.6258 -2.5806 -2.5806 -1.8570 -1.8570 -1.8130 -1.8130 5.5711 5.5711 5.5723 5.5723 8.3272 8.3272 8.3283 8.3283 k = 0.0243 0.5051 0.3588 ( 2810 PWs) bands (ev): -15.5425 -15.5425 -15.5425 -15.5425 -6.1857 -6.1857 -6.1819 -6.1819 -2.6264 -2.6264 -2.5812 -2.5812 -1.8607 -1.8607 -1.8168 -1.8168 5.5749 5.5749 5.5763 5.5763 8.3293 8.3293 8.3309 8.3309 k = 0.0365 0.5051 0.3588 ( 2810 PWs) bands (ev): -15.5419 -15.5419 -15.5419 -15.5419 -6.1850 -6.1850 -6.1812 -6.1812 -2.6274 -2.6274 -2.5821 -2.5821 -1.8669 -1.8669 -1.8229 -1.8229 5.5812 5.5812 5.5829 5.5829 8.3329 8.3329 8.3349 8.3349 k = 0.0487 0.5051 0.3588 ( 2808 PWs) bands (ev): -15.5410 -15.5410 -15.5410 -15.5410 -6.1840 -6.1840 -6.1801 -6.1801 -2.6288 -2.6288 -2.5834 -2.5834 -1.8756 -1.8756 -1.8314 -1.8314 5.5899 5.5899 5.5919 5.5919 8.3378 8.3378 8.3404 8.3404 k = 0.0609 0.5051 0.3588 ( 2808 PWs) bands (ev): -15.5400 -15.5400 -15.5399 -15.5399 -6.1826 -6.1826 -6.1789 -6.1789 -2.6306 -2.6306 -2.5851 -2.5851 -1.8865 -1.8865 -1.8422 -1.8422 5.6009 5.6009 5.6032 5.6032 8.3440 8.3440 8.3471 8.3471 k = 0.0730 0.5051 0.3588 ( 2816 PWs) bands (ev): -15.5387 -15.5387 -15.5386 -15.5386 -6.1811 -6.1811 -6.1773 -6.1773 -2.6328 -2.6328 -2.5871 -2.5871 -1.8997 -1.8997 -1.8552 -1.8552 5.6140 5.6140 5.6166 5.6166 8.3513 8.3513 8.3549 8.3549 k = 0.0852 0.5051 0.3588 ( 2818 PWs) bands (ev): -15.5371 -15.5371 -15.5371 -15.5371 -6.1792 -6.1792 -6.1755 -6.1755 -2.6354 -2.6354 -2.5895 -2.5895 -1.9150 -1.9150 -1.8703 -1.8703 5.6291 5.6291 5.6321 5.6321 8.3594 8.3594 8.3636 8.3636 k = 0.0974 0.5051 0.3588 ( 2822 PWs) bands (ev): -15.5354 -15.5354 -15.5354 -15.5354 -6.1771 -6.1771 -6.1734 -6.1734 -2.6383 -2.6383 -2.5922 -2.5922 -1.9322 -1.9322 -1.8874 -1.8874 5.6460 5.6460 5.6493 5.6493 8.3683 8.3683 8.3730 8.3730 k = 0.1095 0.5051 0.3588 ( 2820 PWs) bands (ev): -15.5335 -15.5335 -15.5334 -15.5334 -6.1748 -6.1748 -6.1711 -6.1711 -2.6416 -2.6416 -2.5952 -2.5952 -1.9513 -1.9513 -1.9062 -1.9062 5.6645 5.6645 5.6680 5.6680 8.3775 8.3775 8.3827 8.3827 k = 0.1217 0.5051 0.3588 ( 2818 PWs) bands (ev): -15.5314 -15.5314 -15.5313 -15.5313 -6.1722 -6.1722 -6.1686 -6.1686 -2.6452 -2.6452 -2.5985 -2.5985 -1.9720 -1.9720 -1.9266 -1.9266 5.6843 5.6843 5.6880 5.6880 8.3869 8.3869 8.3925 8.3925 k = 0.1339 0.5051 0.3588 ( 2820 PWs) bands (ev): -15.5291 -15.5291 -15.5290 -15.5290 -6.1694 -6.1694 -6.1659 -6.1659 -2.6491 -2.6491 -2.6022 -2.6022 -1.9941 -1.9941 -1.9485 -1.9485 5.7051 5.7051 5.7091 5.7091 8.3963 8.3963 8.4022 8.4022 k = 0.1460 0.5051 0.3588 ( 2818 PWs) bands (ev): -15.5266 -15.5266 -15.5265 -15.5265 -6.1665 -6.1665 -6.1630 -6.1630 -2.6532 -2.6532 -2.6061 -2.6061 -2.0176 -2.0176 -1.9717 -1.9717 5.7269 5.7269 5.7311 5.7311 8.4052 8.4052 8.4115 8.4115 k = 0.1582 0.5051 0.3588 ( 2814 PWs) bands (ev): -15.5240 -15.5240 -15.5239 -15.5239 -6.1633 -6.1633 -6.1599 -6.1599 -2.6576 -2.6576 -2.6102 -2.6102 -2.0422 -2.0422 -1.9961 -1.9961 5.7492 5.7492 5.7536 5.7536 8.4135 8.4135 8.4201 8.4201 k = 0.1704 0.5051 0.3588 ( 2816 PWs) bands (ev): -15.5212 -15.5212 -15.5212 -15.5212 -6.1601 -6.1601 -6.1567 -6.1567 -2.6623 -2.6623 -2.6146 -2.6146 -2.0677 -2.0677 -2.0213 -2.0213 5.7719 5.7719 5.7764 5.7764 8.4210 8.4210 8.4277 8.4277 k = 0.1826 0.5051 0.3588 ( 2816 PWs) bands (ev): -15.5184 -15.5184 -15.5183 -15.5183 -6.1566 -6.1566 -6.1533 -6.1533 -2.6671 -2.6671 -2.6192 -2.6192 -2.0939 -2.0939 -2.0474 -2.0474 5.7948 5.7948 5.7994 5.7994 8.4273 8.4273 8.4341 8.4341 k = 0.1947 0.5051 0.3588 ( 2818 PWs) bands (ev): -15.5154 -15.5154 -15.5153 -15.5153 -6.1531 -6.1531 -6.1499 -6.1499 -2.6720 -2.6720 -2.6240 -2.6240 -2.1208 -2.1208 -2.0740 -2.0740 5.8176 5.8176 5.8223 5.8223 8.4323 8.4323 8.4392 8.4392 k = 0.2069 0.5051 0.3588 ( 2818 PWs) bands (ev): -15.5124 -15.5124 -15.5123 -15.5123 -6.1495 -6.1495 -6.1464 -6.1464 -2.6771 -2.6771 -2.6289 -2.6289 -2.1480 -2.1480 -2.1011 -2.1011 5.8402 5.8402 5.8449 5.8449 8.4359 8.4359 8.4427 8.4427 k = 0.2191 0.5051 0.3588 ( 2826 PWs) bands (ev): -15.5093 -15.5093 -15.5092 -15.5092 -6.1458 -6.1458 -6.1428 -6.1428 -2.6822 -2.6822 -2.6340 -2.6340 -2.1754 -2.1754 -2.1285 -2.1285 5.8624 5.8624 5.8671 5.8671 8.4378 8.4378 8.4444 8.4444 k = 0.2312 0.5051 0.3588 ( 2830 PWs) bands (ev): -15.5061 -15.5061 -15.5060 -15.5060 -6.1421 -6.1421 -6.1391 -6.1391 -2.6874 -2.6874 -2.6391 -2.6391 -2.2029 -2.2029 -2.1560 -2.1560 5.8842 5.8842 5.8888 5.8888 8.4380 8.4380 8.4444 8.4444 k = 0.2434 0.5051 0.3588 ( 2826 PWs) bands (ev): -15.5029 -15.5029 -15.5028 -15.5028 -6.1383 -6.1383 -6.1355 -6.1355 -2.6924 -2.6924 -2.6443 -2.6443 -2.2303 -2.2303 -2.1834 -2.1834 5.9053 5.9053 5.9098 5.9098 8.4363 8.4363 8.4424 8.4424 k = 0.2556 0.5051 0.3588 ( 2822 PWs) bands (ev): -15.4997 -15.4997 -15.4996 -15.4996 -6.1345 -6.1345 -6.1318 -6.1318 -2.6974 -2.6974 -2.6496 -2.6496 -2.2574 -2.2574 -2.2108 -2.2108 5.9256 5.9256 5.9300 5.9300 8.4326 8.4326 8.4383 8.4383 k = 0.2677 0.5051 0.3588 ( 2826 PWs) bands (ev): -15.4965 -15.4965 -15.4965 -15.4965 -6.1307 -6.1307 -6.1281 -6.1281 -2.7023 -2.7023 -2.6549 -2.6549 -2.2841 -2.2841 -2.2378 -2.2378 5.9452 5.9452 5.9495 5.9495 8.4269 8.4269 8.4322 8.4322 k = 0.2799 0.5051 0.3588 ( 2830 PWs) bands (ev): -15.4934 -15.4934 -15.4933 -15.4933 -6.1269 -6.1269 -6.1244 -6.1244 -2.7070 -2.7070 -2.6601 -2.6601 -2.3103 -2.3103 -2.2645 -2.2645 5.9640 5.9640 5.9681 5.9681 8.4192 8.4192 8.4241 8.4241 k = 0.2921 0.5051 0.3588 ( 2828 PWs) bands (ev): -15.4903 -15.4903 -15.4902 -15.4902 -6.1231 -6.1231 -6.1208 -6.1208 -2.7114 -2.7114 -2.6654 -2.6654 -2.3357 -2.3357 -2.2906 -2.2906 5.9820 5.9820 5.9859 5.9859 8.4095 8.4095 8.4139 8.4139 k = 0.3043 0.5051 0.3588 ( 2826 PWs) bands (ev): -15.4873 -15.4873 -15.4872 -15.4872 -6.1194 -6.1194 -6.1172 -6.1172 -2.7156 -2.7156 -2.6706 -2.6706 -2.3602 -2.3602 -2.3162 -2.3162 5.9992 5.9992 6.0028 6.0028 8.3978 8.3978 8.4018 8.4018 k = 0.3164 0.5051 0.3588 ( 2824 PWs) bands (ev): -15.4844 -15.4844 -15.4843 -15.4843 -6.1157 -6.1157 -6.1137 -6.1137 -2.7194 -2.7194 -2.6758 -2.6758 -2.3837 -2.3837 -2.3410 -2.3410 6.0155 6.0155 6.0189 6.0189 8.3843 8.3843 8.3880 8.3880 k = 0.3286 0.5051 0.3588 ( 2822 PWs) bands (ev): -15.4815 -15.4815 -15.4815 -15.4815 -6.1120 -6.1120 -6.1102 -6.1102 -2.7230 -2.7230 -2.6811 -2.6811 -2.4059 -2.4059 -2.3649 -2.3649 6.0311 6.0311 6.0342 6.0342 8.3692 8.3692 8.3727 8.3727 k = 0.3408 0.5051 0.3588 ( 2826 PWs) bands (ev): -15.4788 -15.4788 -15.4788 -15.4788 -6.1085 -6.1085 -6.1068 -6.1068 -2.7262 -2.7262 -2.6865 -2.6865 -2.4268 -2.4268 -2.3880 -2.3880 6.0460 6.0460 6.0488 6.0488 8.3528 8.3528 8.3561 8.3561 k = 0.3529 0.5051 0.3588 ( 2828 PWs) bands (ev): -15.4763 -15.4763 -15.4762 -15.4762 -6.1050 -6.1050 -6.1035 -6.1035 -2.7290 -2.7290 -2.6921 -2.6921 -2.4462 -2.4462 -2.4099 -2.4099 6.0603 6.0603 6.0628 6.0628 8.3354 8.3354 8.3386 8.3386 k = 0.3651 0.5051 0.3588 ( 2826 PWs) bands (ev): -15.4739 -15.4739 -15.4738 -15.4738 -6.1016 -6.1016 -6.1003 -6.1003 -2.7315 -2.7315 -2.6979 -2.6979 -2.4637 -2.4637 -2.4308 -2.4308 6.0739 6.0739 6.0761 6.0761 8.3175 8.3175 8.3206 8.3206 k = 0.3773 0.5051 0.3588 ( 2828 PWs) bands (ev): -15.4717 -15.4717 -15.4716 -15.4716 -6.0983 -6.0983 -6.0972 -6.0972 -2.7337 -2.7337 -2.7041 -2.7041 -2.4794 -2.4794 -2.4503 -2.4503 6.0871 6.0871 6.0890 6.0890 8.2993 8.2993 8.3023 8.3023 k = 0.3894 0.5051 0.3588 ( 2836 PWs) bands (ev): -15.4697 -15.4697 -15.4696 -15.4696 -6.0951 -6.0951 -6.0942 -6.0942 -2.7356 -2.7356 -2.7107 -2.7107 -2.4928 -2.4928 -2.4683 -2.4683 6.0998 6.0998 6.1014 6.1014 8.2813 8.2813 8.2843 8.2843 k = 0.4016 0.5051 0.3588 ( 2836 PWs) bands (ev): -15.4679 -15.4679 -15.4678 -15.4678 -6.0920 -6.0920 -6.0912 -6.0912 -2.7374 -2.7374 -2.7180 -2.7180 -2.5040 -2.5040 -2.4848 -2.4848 6.1121 6.1121 6.1134 6.1134 8.2638 8.2638 8.2668 8.2668 k = 0.4138 0.5051 0.3588 ( 2834 PWs) bands (ev): -15.4663 -15.4663 -15.4662 -15.4662 -6.0890 -6.0890 -6.0884 -6.0884 -2.7392 -2.7392 -2.7258 -2.7258 -2.5127 -2.5127 -2.4995 -2.4995 6.1241 6.1241 6.1251 6.1251 8.2472 8.2472 8.2501 8.2501 k = 0.4260 0.5051 0.3588 ( 2838 PWs) bands (ev): -15.4649 -15.4649 -15.4649 -15.4649 -6.0861 -6.0861 -6.0857 -6.0857 -2.7410 -2.7410 -2.7342 -2.7342 -2.5190 -2.5190 -2.5122 -2.5122 6.1358 6.1358 6.1366 6.1366 8.2318 8.2318 8.2346 8.2346 k = 0.4381 0.5051 0.3588 ( 2832 PWs) bands (ev): -15.4638 -15.4638 -15.4638 -15.4638 -6.0833 -6.0833 -6.0830 -6.0830 -2.7431 -2.7431 -2.7430 -2.7430 -2.5229 -2.5229 -2.5226 -2.5226 6.1472 6.1472 6.1479 6.1479 8.2178 8.2178 8.2206 8.2206 k = 0.4381 0.5051 0.3588 ( 2832 PWs) bands (ev): -15.4638 -15.4638 -15.4638 -15.4638 -6.0833 -6.0833 -6.0830 -6.0830 -2.7431 -2.7431 -2.7430 -2.7430 -2.5229 -2.5229 -2.5226 -2.5226 6.1472 6.1472 6.1479 6.1479 8.2178 8.2178 8.2206 8.2206 k = 0.4302 0.4959 0.3588 ( 2840 PWs) bands (ev): -15.4654 -15.4654 -15.4654 -15.4654 -6.0876 -6.0876 -6.0872 -6.0872 -2.7340 -2.7340 -2.7339 -2.7339 -2.5132 -2.5132 -2.5130 -2.5130 6.1293 6.1293 6.1300 6.1300 8.2392 8.2392 8.2421 8.2421 k = 0.4222 0.4867 0.3588 ( 2838 PWs) bands (ev): -15.4672 -15.4672 -15.4672 -15.4672 -6.0921 -6.0921 -6.0917 -6.0917 -2.7238 -2.7238 -2.7237 -2.7237 -2.5027 -2.5027 -2.5025 -2.5025 6.1100 6.1100 6.1106 6.1106 8.2632 8.2632 8.2661 8.2661 k = 0.4142 0.4775 0.3588 ( 2842 PWs) bands (ev): -15.4692 -15.4692 -15.4692 -15.4692 -6.0970 -6.0970 -6.0965 -6.0965 -2.7126 -2.7126 -2.7125 -2.7125 -2.4915 -2.4915 -2.4912 -2.4912 6.0896 6.0896 6.0902 6.0902 8.2897 8.2897 8.2926 8.2926 k = 0.4063 0.4683 0.3588 ( 2838 PWs) bands (ev): -15.4714 -15.4714 -15.4714 -15.4714 -6.1020 -6.1020 -6.1015 -6.1015 -2.7004 -2.7004 -2.7003 -2.7003 -2.4795 -2.4795 -2.4792 -2.4792 6.0684 6.0684 6.0688 6.0688 8.3185 8.3185 8.3213 8.3213 k = 0.3983 0.4591 0.3588 ( 2838 PWs) bands (ev): -15.4738 -15.4738 -15.4737 -15.4737 -6.1071 -6.1071 -6.1066 -6.1066 -2.6872 -2.6872 -2.6871 -2.6871 -2.4670 -2.4670 -2.4667 -2.4667 6.0467 6.0467 6.0468 6.0468 8.3494 8.3494 8.3521 8.3521 k = 0.3903 0.4500 0.3588 ( 2842 PWs) bands (ev): -15.4763 -15.4763 -15.4762 -15.4762 -6.1122 -6.1122 -6.1117 -6.1117 -2.6731 -2.6731 -2.6730 -2.6730 -2.4540 -2.4540 -2.4536 -2.4536 6.0245 6.0245 6.0246 6.0246 8.3823 8.3823 8.3848 8.3848 k = 0.3824 0.4408 0.3588 ( 2842 PWs) bands (ev): -15.4790 -15.4790 -15.4790 -15.4790 -6.1174 -6.1174 -6.1168 -6.1168 -2.6580 -2.6580 -2.6579 -2.6579 -2.4406 -2.4406 -2.4402 -2.4402 6.0022 6.0022 6.0024 6.0024 8.4167 8.4167 8.4190 8.4190 k = 0.3744 0.4316 0.3588 ( 2830 PWs) bands (ev): -15.4819 -15.4819 -15.4818 -15.4818 -6.1224 -6.1224 -6.1218 -6.1218 -2.6421 -2.6421 -2.6420 -2.6420 -2.4269 -2.4269 -2.4266 -2.4266 5.9800 5.9800 5.9805 5.9805 8.4524 8.4524 8.4544 8.4544 k = 0.3664 0.4224 0.3588 ( 2830 PWs) bands (ev): -15.4849 -15.4849 -15.4849 -15.4849 -6.1273 -6.1273 -6.1267 -6.1267 -2.6253 -2.6253 -2.6252 -2.6252 -2.4131 -2.4131 -2.4128 -2.4128 5.9582 5.9582 5.9591 5.9591 8.4889 8.4889 8.4905 8.4905 k = 0.3585 0.4132 0.3588 ( 2834 PWs) bands (ev): -15.4881 -15.4881 -15.4881 -15.4881 -6.1319 -6.1319 -6.1313 -6.1313 -2.6077 -2.6077 -2.6076 -2.6076 -2.3992 -2.3992 -2.3989 -2.3989 5.9372 5.9372 5.9383 5.9383 8.5257 8.5257 8.5269 8.5269 k = 0.3505 0.4040 0.3588 ( 2834 PWs) bands (ev): -15.4915 -15.4915 -15.4914 -15.4914 -6.1363 -6.1363 -6.1356 -6.1356 -2.5893 -2.5893 -2.5892 -2.5892 -2.3854 -2.3854 -2.3851 -2.3851 5.9170 5.9170 5.9185 5.9185 8.5623 8.5623 8.5630 8.5630 k = 0.3425 0.3949 0.3588 ( 2826 PWs) bands (ev): -15.4950 -15.4950 -15.4950 -15.4950 -6.1403 -6.1403 -6.1396 -6.1396 -2.5702 -2.5702 -2.5701 -2.5701 -2.3717 -2.3717 -2.3714 -2.3714 5.8980 5.8980 5.8998 5.8998 8.5980 8.5980 8.5983 8.5983 k = 0.3346 0.3857 0.3588 ( 2822 PWs) bands (ev): -15.4987 -15.4987 -15.4986 -15.4986 -6.1439 -6.1439 -6.1432 -6.1432 -2.5504 -2.5504 -2.5503 -2.5503 -2.3582 -2.3582 -2.3579 -2.3579 5.8803 5.8803 5.8824 5.8824 8.6320 8.6320 8.6322 8.6322 k = 0.3266 0.3765 0.3588 ( 2822 PWs) bands (ev): -15.5025 -15.5025 -15.5024 -15.5024 -6.1471 -6.1471 -6.1464 -6.1464 -2.5300 -2.5300 -2.5299 -2.5299 -2.3451 -2.3451 -2.3447 -2.3447 5.8641 5.8641 5.8666 5.8666 8.6633 8.6633 8.6641 8.6641 k = 0.3186 0.3673 0.3588 ( 2826 PWs) bands (ev): -15.5064 -15.5064 -15.5064 -15.5064 -6.1498 -6.1498 -6.1491 -6.1491 -2.5090 -2.5090 -2.5089 -2.5089 -2.3322 -2.3322 -2.3320 -2.3320 5.8496 5.8496 5.8524 5.8524 8.6915 8.6915 8.6929 8.6929 k = 0.3107 0.3581 0.3588 ( 2830 PWs) bands (ev): -15.5105 -15.5105 -15.5104 -15.5104 -6.1519 -6.1519 -6.1512 -6.1512 -2.4875 -2.4875 -2.4874 -2.4874 -2.3198 -2.3198 -2.3196 -2.3196 5.8369 5.8369 5.8401 5.8401 8.7157 8.7157 8.7178 8.7178 k = 0.3027 0.3490 0.3588 ( 2826 PWs) bands (ev): -15.5147 -15.5147 -15.5146 -15.5146 -6.1535 -6.1535 -6.1527 -6.1527 -2.4657 -2.4657 -2.4655 -2.4655 -2.3079 -2.3079 -2.3077 -2.3077 5.8261 5.8261 5.8297 5.8297 8.7352 8.7352 8.7379 8.7379 k = 0.2947 0.3398 0.3588 ( 2824 PWs) bands (ev): -15.5190 -15.5190 -15.5189 -15.5189 -6.1545 -6.1545 -6.1537 -6.1537 -2.4435 -2.4435 -2.4434 -2.4434 -2.2965 -2.2965 -2.2962 -2.2962 5.8174 5.8174 5.8214 5.8214 8.7492 8.7492 8.7525 8.7525 k = 0.2868 0.3306 0.3588 ( 2820 PWs) bands (ev): -15.5233 -15.5233 -15.5233 -15.5233 -6.1548 -6.1548 -6.1540 -6.1540 -2.4211 -2.4211 -2.4210 -2.4210 -2.2855 -2.2855 -2.2853 -2.2853 5.8108 5.8108 5.8152 5.8152 8.7569 8.7569 8.7609 8.7609 k = 0.2788 0.3214 0.3588 ( 2812 PWs) bands (ev): -15.5278 -15.5278 -15.5277 -15.5277 -6.1545 -6.1545 -6.1537 -6.1537 -2.3987 -2.3987 -2.3986 -2.3986 -2.2749 -2.2749 -2.2747 -2.2747 5.8065 5.8065 5.8113 5.8113 8.7579 8.7579 8.7625 8.7625 k = 0.2708 0.3122 0.3588 ( 2812 PWs) bands (ev): -15.5324 -15.5324 -15.5323 -15.5323 -6.1535 -6.1535 -6.1527 -6.1527 -2.3765 -2.3765 -2.3764 -2.3764 -2.2645 -2.2645 -2.2644 -2.2644 5.8044 5.8044 5.8096 5.8096 8.7516 8.7516 8.7569 8.7569 k = 0.2629 0.3030 0.3588 ( 2812 PWs) bands (ev): -15.5370 -15.5370 -15.5369 -15.5369 -6.1519 -6.1519 -6.1511 -6.1511 -2.3549 -2.3549 -2.3547 -2.3547 -2.2542 -2.2542 -2.2541 -2.2541 5.8047 5.8047 5.8103 5.8103 8.7379 8.7379 8.7438 8.7438 k = 0.2549 0.2939 0.3588 ( 2808 PWs) bands (ev): -15.5416 -15.5416 -15.5415 -15.5415 -6.1496 -6.1496 -6.1488 -6.1488 -2.3342 -2.3342 -2.3341 -2.3341 -2.2436 -2.2436 -2.2435 -2.2435 5.8072 5.8072 5.8132 5.8132 8.7169 8.7169 8.7234 8.7234 k = 0.2469 0.2847 0.3588 ( 2806 PWs) bands (ev): -15.5463 -15.5463 -15.5463 -15.5463 -6.1466 -6.1466 -6.1458 -6.1458 -2.3153 -2.3153 -2.3151 -2.3151 -2.2319 -2.2319 -2.2319 -2.2319 5.8121 5.8121 5.8185 5.8185 8.6889 8.6889 8.6959 8.6959 k = 0.2390 0.2755 0.3588 ( 2808 PWs) bands (ev): -15.5511 -15.5511 -15.5510 -15.5510 -6.1430 -6.1430 -6.1422 -6.1422 -2.2988 -2.2988 -2.2987 -2.2987 -2.2186 -2.2186 -2.2186 -2.2186 5.8192 5.8192 5.8260 5.8260 8.6542 8.6542 8.6616 8.6616 k = 0.2310 0.2663 0.3588 ( 2808 PWs) bands (ev): -15.5558 -15.5558 -15.5558 -15.5558 -6.1387 -6.1387 -6.1379 -6.1379 -2.2855 -2.2855 -2.2854 -2.2854 -2.2030 -2.2030 -2.2030 -2.2030 5.8286 5.8286 5.8358 5.8358 8.6135 8.6135 8.6214 8.6214 k = 0.2230 0.2571 0.3588 ( 2800 PWs) bands (ev): -15.5606 -15.5606 -15.5605 -15.5605 -6.1338 -6.1338 -6.1330 -6.1330 -2.2755 -2.2755 -2.2754 -2.2754 -2.1850 -2.1850 -2.1850 -2.1850 5.8402 5.8402 5.8478 5.8478 8.5675 8.5675 8.5759 8.5759 k = 0.2151 0.2479 0.3588 ( 2800 PWs) bands (ev): -15.5654 -15.5654 -15.5653 -15.5653 -6.1283 -6.1283 -6.1275 -6.1275 -2.2684 -2.2684 -2.2683 -2.2683 -2.1650 -2.1650 -2.1650 -2.1650 5.8539 5.8539 5.8619 5.8619 8.5171 8.5171 8.5259 8.5259 k = 0.2071 0.2388 0.3588 ( 2800 PWs) bands (ev): -15.5701 -15.5701 -15.5700 -15.5700 -6.1223 -6.1223 -6.1215 -6.1215 -2.2637 -2.2637 -2.2636 -2.2636 -2.1436 -2.1436 -2.1436 -2.1436 5.8695 5.8695 5.8780 5.8780 8.4632 8.4632 8.4723 8.4723 k = 0.1991 0.2296 0.3588 ( 2800 PWs) bands (ev): -15.5748 -15.5748 -15.5747 -15.5747 -6.1157 -6.1157 -6.1149 -6.1149 -2.2608 -2.2608 -2.2608 -2.2608 -2.1214 -2.1214 -2.1214 -2.1214 5.8871 5.8871 5.8959 5.8959 8.4065 8.4065 8.4160 8.4160 k = 0.1912 0.2204 0.3588 ( 2788 PWs) bands (ev): -15.5795 -15.5795 -15.5794 -15.5794 -6.1086 -6.1086 -6.1079 -6.1079 -2.2594 -2.2594 -2.2594 -2.2594 -2.0988 -2.0988 -2.0988 -2.0988 5.9064 5.9064 5.9156 5.9156 8.3479 8.3479 8.3577 8.3577 k = 0.1832 0.2112 0.3588 ( 2788 PWs) bands (ev): -15.5841 -15.5841 -15.5840 -15.5840 -6.1012 -6.1012 -6.1004 -6.1004 -2.2593 -2.2593 -2.2593 -2.2593 -2.0760 -2.0760 -2.0760 -2.0760 5.9273 5.9273 5.9369 5.9369 8.2882 8.2882 8.2983 8.2983 k = 0.1753 0.2020 0.3588 ( 2792 PWs) bands (ev): -15.5886 -15.5886 -15.5885 -15.5885 -6.0933 -6.0933 -6.0926 -6.0926 -2.2602 -2.2602 -2.2602 -2.2602 -2.0533 -2.0533 -2.0533 -2.0533 5.9496 5.9496 5.9595 5.9595 8.2282 8.2282 8.2385 8.2385 k = 0.1673 0.1928 0.3588 ( 2800 PWs) bands (ev): -15.5931 -15.5931 -15.5930 -15.5930 -6.0852 -6.0852 -6.0845 -6.0845 -2.2619 -2.2619 -2.2619 -2.2619 -2.0308 -2.0308 -2.0308 -2.0308 5.9730 5.9730 5.9833 5.9833 8.1684 8.1684 8.1790 8.1790 k = 0.1593 0.1837 0.3588 ( 2800 PWs) bands (ev): -15.5974 -15.5974 -15.5973 -15.5973 -6.0767 -6.0767 -6.0760 -6.0760 -2.2644 -2.2644 -2.2644 -2.2644 -2.0087 -2.0087 -2.0087 -2.0087 5.9974 5.9974 6.0080 6.0080 8.1095 8.1095 8.1203 8.1203 k = 0.1514 0.1745 0.3588 ( 2796 PWs) bands (ev): -15.6016 -15.6016 -15.6015 -15.6015 -6.0681 -6.0681 -6.0674 -6.0674 -2.2676 -2.2676 -2.2675 -2.2675 -1.9870 -1.9870 -1.9870 -1.9870 6.0226 6.0226 6.0334 6.0334 8.0521 8.0521 8.0631 8.0631 k = 0.1434 0.1653 0.3588 ( 2800 PWs) bands (ev): -15.6057 -15.6057 -15.6056 -15.6056 -6.0593 -6.0593 -6.0586 -6.0586 -2.2712 -2.2712 -2.2712 -2.2712 -1.9659 -1.9659 -1.9659 -1.9659 6.0482 6.0482 6.0593 6.0593 7.9967 7.9967 8.0079 8.0079 k = 0.1354 0.1561 0.3588 ( 2800 PWs) bands (ev): -15.6097 -15.6097 -15.6096 -15.6096 -6.0504 -6.0504 -6.0498 -6.0498 -2.2754 -2.2754 -2.2753 -2.2753 -1.9455 -1.9455 -1.9455 -1.9455 6.0740 6.0740 6.0853 6.0853 7.9437 7.9437 7.9551 7.9551 k = 0.1275 0.1469 0.3588 ( 2804 PWs) bands (ev): -15.6135 -15.6135 -15.6134 -15.6134 -6.0416 -6.0416 -6.0410 -6.0410 -2.2798 -2.2798 -2.2797 -2.2797 -1.9258 -1.9258 -1.9258 -1.9258 6.0997 6.0997 6.1111 6.1111 7.8936 7.8936 7.9050 7.9050 k = 0.1195 0.1377 0.3588 ( 2800 PWs) bands (ev): -15.6171 -15.6171 -15.6171 -15.6171 -6.0328 -6.0328 -6.0322 -6.0322 -2.2846 -2.2846 -2.2845 -2.2845 -1.9069 -1.9069 -1.9069 -1.9069 6.1251 6.1251 6.1365 6.1365 7.8467 7.8467 7.8581 7.8581 k = 0.1115 0.1286 0.3588 ( 2802 PWs) bands (ev): -15.6206 -15.6206 -15.6205 -15.6205 -6.0242 -6.0242 -6.0236 -6.0236 -2.2895 -2.2895 -2.2893 -2.2893 -1.8889 -1.8889 -1.8889 -1.8889 6.1497 6.1497 6.1612 6.1612 7.8033 7.8033 7.8147 7.8147 k = 0.1036 0.1194 0.3588 ( 2804 PWs) bands (ev): -15.6239 -15.6239 -15.6238 -15.6238 -6.0157 -6.0157 -6.0152 -6.0152 -2.2944 -2.2944 -2.2943 -2.2943 -1.8719 -1.8719 -1.8718 -1.8718 6.1734 6.1734 6.1848 6.1848 7.7636 7.7636 7.7748 7.7748 k = 0.0956 0.1102 0.3588 ( 2804 PWs) bands (ev): -15.6270 -15.6270 -15.6269 -15.6269 -6.0076 -6.0076 -6.0071 -6.0071 -2.2994 -2.2994 -2.2993 -2.2993 -1.8558 -1.8558 -1.8558 -1.8558 6.1959 6.1959 6.2071 6.2071 7.7278 7.7278 7.7388 7.7388 k = 0.0876 0.1010 0.3588 ( 2800 PWs) bands (ev): -15.6298 -15.6298 -15.6298 -15.6298 -5.9998 -5.9998 -5.9993 -5.9993 -2.3044 -2.3044 -2.3043 -2.3043 -1.8408 -1.8408 -1.8408 -1.8408 6.2170 6.2170 6.2278 6.2278 7.6960 7.6960 7.7066 7.7066 k = 0.0797 0.0918 0.3588 ( 2796 PWs) bands (ev): -15.6325 -15.6325 -15.6325 -15.6325 -5.9924 -5.9924 -5.9920 -5.9920 -2.3092 -2.3092 -2.3091 -2.3091 -1.8269 -1.8269 -1.8269 -1.8269 6.2364 6.2364 6.2467 6.2467 7.6682 7.6682 7.6784 7.6784 k = 0.0717 0.0826 0.3588 ( 2796 PWs) bands (ev): -15.6349 -15.6349 -15.6349 -15.6349 -5.9855 -5.9855 -5.9851 -5.9851 -2.3137 -2.3137 -2.3136 -2.3136 -1.8142 -1.8142 -1.8142 -1.8142 6.2540 6.2540 6.2637 6.2637 7.6443 7.6443 7.6539 7.6539 k = 0.0637 0.0735 0.3588 ( 2796 PWs) bands (ev): -15.6371 -15.6371 -15.6371 -15.6371 -5.9791 -5.9791 -5.9788 -5.9788 -2.3180 -2.3180 -2.3179 -2.3179 -1.8027 -1.8027 -1.8027 -1.8027 6.2697 6.2697 6.2787 6.2787 7.6242 7.6242 7.6331 7.6331 k = 0.0558 0.0643 0.3588 ( 2792 PWs) bands (ev): -15.6391 -15.6391 -15.6390 -15.6390 -5.9734 -5.9734 -5.9731 -5.9731 -2.3219 -2.3219 -2.3218 -2.3218 -1.7925 -1.7925 -1.7925 -1.7925 6.2834 6.2834 6.2917 6.2917 7.6077 7.6077 7.6158 7.6158 k = 0.0478 0.0551 0.3588 ( 2796 PWs) bands (ev): -15.6408 -15.6408 -15.6408 -15.6408 -5.9683 -5.9683 -5.9680 -5.9680 -2.3255 -2.3255 -2.3254 -2.3254 -1.7835 -1.7835 -1.7835 -1.7835 6.2952 6.2952 6.3025 6.3025 7.5944 7.5944 7.6016 7.6016 k = 0.0398 0.0459 0.3588 ( 2792 PWs) bands (ev): -15.6422 -15.6422 -15.6422 -15.6422 -5.9638 -5.9638 -5.9636 -5.9636 -2.3285 -2.3285 -2.3285 -2.3285 -1.7759 -1.7759 -1.7759 -1.7759 6.3051 6.3051 6.3114 6.3114 7.5841 7.5841 7.5903 7.5903 k = 0.0319 0.0367 0.3588 ( 2800 PWs) bands (ev): -15.6434 -15.6434 -15.6434 -15.6434 -5.9602 -5.9602 -5.9600 -5.9600 -2.3311 -2.3311 -2.3311 -2.3311 -1.7696 -1.7696 -1.7696 -1.7696 6.3132 6.3132 6.3183 6.3183 7.5764 7.5764 7.5814 7.5814 k = 0.0239 0.0275 0.3588 ( 2816 PWs) bands (ev): -15.6444 -15.6444 -15.6444 -15.6444 -5.9573 -5.9573 -5.9572 -5.9572 -2.3332 -2.3332 -2.3331 -2.3331 -1.7647 -1.7647 -1.7647 -1.7647 6.3194 6.3194 6.3233 6.3233 7.5710 7.5710 7.5748 7.5748 k = 0.0159 0.0184 0.3588 ( 2818 PWs) bands (ev): -15.6451 -15.6451 -15.6451 -15.6451 -5.9552 -5.9552 -5.9551 -5.9551 -2.3346 -2.3346 -2.3346 -2.3346 -1.7612 -1.7612 -1.7612 -1.7612 6.3241 6.3241 6.3267 6.3267 7.5675 7.5675 7.5701 7.5701 k = 0.0080 0.0092 0.3588 ( 2822 PWs) bands (ev): -15.6455 -15.6455 -15.6455 -15.6455 -5.9540 -5.9540 -5.9539 -5.9539 -2.3355 -2.3355 -2.3355 -2.3355 -1.7591 -1.7591 -1.7591 -1.7591 6.3271 6.3271 6.3284 6.3284 7.5658 7.5658 7.5671 7.5671 k = 0.0000 0.0000 0.3588 ( 2822 PWs) bands (ev): -15.6456 -15.6456 -15.6456 -15.6456 -5.9535 -5.9535 -5.9535 -5.9535 -2.3358 -2.3358 -2.3358 -2.3358 -1.7584 -1.7584 -1.7584 -1.7584 6.3285 6.3285 6.3285 6.3285 7.5657 7.5657 7.5657 7.5657 k = 0.0000 0.0000 0.3588 ( 2822 PWs) bands (ev): -15.6456 -15.6456 -15.6456 -15.6456 -5.9535 -5.9535 -5.9535 -5.9535 -2.3358 -2.3358 -2.3358 -2.3358 -1.7584 -1.7584 -1.7584 -1.7584 6.3285 6.3285 6.3285 6.3285 7.5657 7.5657 7.5657 7.5657 k = 0.0000 0.0000 0.3468 ( 2822 PWs) bands (ev): -15.6607 -15.6607 -15.6304 -15.6304 -5.9747 -5.9747 -5.9327 -5.9327 -2.3382 -2.3382 -2.3322 -2.3322 -1.7686 -1.7686 -1.7481 -1.7481 6.2429 6.2429 6.4095 6.4095 7.4798 7.4798 7.6527 7.6527 k = 0.0000 0.0000 0.3349 ( 2818 PWs) bands (ev): -15.6756 -15.6756 -15.6153 -15.6153 -5.9962 -5.9962 -5.9124 -5.9124 -2.3393 -2.3393 -2.3272 -2.3272 -1.7788 -1.7788 -1.7379 -1.7379 6.1536 6.1536 6.4850 6.4850 7.3953 7.3953 7.7405 7.7405 k = 0.0000 0.0000 0.3229 ( 2820 PWs) bands (ev): -15.6905 -15.6905 -15.6001 -15.6001 -6.0180 -6.0180 -5.8926 -5.8926 -2.3391 -2.3391 -2.3210 -2.3210 -1.7889 -1.7889 -1.7277 -1.7277 6.0612 6.0612 6.5541 6.5541 7.3127 7.3127 7.8287 7.8287 k = 0.0000 0.0000 0.3110 ( 2816 PWs) bands (ev): -15.7051 -15.7051 -15.5850 -15.5850 -6.0399 -6.0399 -5.8734 -5.8734 -2.3379 -2.3379 -2.3134 -2.3134 -1.7989 -1.7989 -1.7175 -1.7175 5.9665 5.9665 6.6158 6.6158 7.2324 7.2324 7.9170 7.9170 k = 0.0000 0.0000 0.2990 ( 2816 PWs) bands (ev): -15.7195 -15.7195 -15.5700 -15.5700 -6.0619 -6.0619 -5.8548 -5.8548 -2.3355 -2.3355 -2.3045 -2.3045 -1.8088 -1.8088 -1.7075 -1.7075 5.8702 5.8702 6.6691 6.6691 7.1553 7.1553 8.0051 8.0051 k = 0.0000 0.0000 0.2870 ( 2820 PWs) bands (ev): -15.7336 -15.7336 -15.5551 -15.5551 -6.0839 -6.0839 -5.8369 -5.8369 -2.3321 -2.3321 -2.2944 -2.2944 -1.8185 -1.8185 -1.6976 -1.6976 5.7730 5.7730 6.7123 6.7123 7.0826 7.0826 8.0927 8.0927 k = 0.0000 0.0000 0.2751 ( 2820 PWs) bands (ev): -15.7475 -15.7475 -15.5405 -15.5405 -6.1058 -6.1058 -5.8197 -5.8197 -2.3278 -2.3278 -2.2831 -2.2831 -1.8280 -1.8280 -1.6878 -1.6878 5.6754 5.6754 6.7427 6.7427 7.0168 7.0168 8.1793 8.1793 k = 0.0000 0.0000 0.2631 ( 2820 PWs) bands (ev): -15.7610 -15.7610 -15.5260 -15.5260 -6.1276 -6.1276 -5.8033 -5.8033 -2.3227 -2.3227 -2.2706 -2.2706 -1.8373 -1.8373 -1.6782 -1.6782 5.5779 5.5779 6.7551 6.7551 6.9632 6.9632 8.2647 8.2647 k = 0.0000 0.0000 0.2512 ( 2816 PWs) bands (ev): -15.7742 -15.7742 -15.5118 -15.5118 -6.1491 -6.1491 -5.7877 -5.7877 -2.3167 -2.3167 -2.2570 -2.2570 -1.8464 -1.8464 -1.6688 -1.6688 5.4812 5.4812 6.7426 6.7426 6.9290 6.9290 8.3486 8.3486 k = 0.0000 0.0000 0.2392 ( 2810 PWs) bands (ev): -15.7869 -15.7869 -15.4980 -15.4980 -6.1702 -6.1702 -5.7729 -5.7729 -2.3102 -2.3102 -2.2425 -2.2425 -1.8552 -1.8552 -1.6597 -1.6597 5.3855 5.3855 6.7058 6.7058 6.9140 6.9140 8.4305 8.4305 k = 0.0000 0.0000 0.2272 ( 2812 PWs) bands (ev): -15.7993 -15.7993 -15.4845 -15.4845 -6.1909 -6.1909 -5.7589 -5.7589 -2.3030 -2.3030 -2.2272 -2.2272 -1.8637 -1.8637 -1.6508 -1.6508 5.2915 5.2915 6.6554 6.6554 6.9081 6.9081 8.4774 8.4774 k = 0.0000 0.0000 0.2153 ( 2808 PWs) bands (ev): -15.8112 -15.8112 -15.4713 -15.4713 -6.2111 -6.2111 -5.7457 -5.7457 -2.2954 -2.2954 -2.2111 -2.2111 -1.8719 -1.8719 -1.6421 -1.6421 5.1995 5.1995 6.6003 6.6003 6.9032 6.9032 8.4317 8.4317 k = 0.0000 0.0000 0.2033 ( 2808 PWs) bands (ev): -15.8226 -15.8226 -15.4587 -15.4587 -6.2307 -6.2307 -5.7334 -5.7334 -2.2875 -2.2875 -2.1944 -2.1944 -1.8797 -1.8797 -1.6338 -1.6338 5.1100 5.1100 6.5445 6.5445 6.8961 6.8961 8.3883 8.3883 k = 0.0000 0.0000 0.1914 ( 2804 PWs) bands (ev): -15.8335 -15.8335 -15.4465 -15.4465 -6.2496 -6.2496 -5.7219 -5.7219 -2.2793 -2.2793 -2.1773 -2.1773 -1.8872 -1.8872 -1.6258 -1.6258 5.0232 5.0232 6.4899 6.4899 6.8858 6.8858 8.3474 8.3474 k = 0.0000 0.0000 0.1794 ( 2812 PWs) bands (ev): -15.8438 -15.8438 -15.4348 -15.4348 -6.2679 -6.2679 -5.7112 -5.7112 -2.2710 -2.2710 -2.1600 -2.1600 -1.8943 -1.8943 -1.6182 -1.6182 4.9396 4.9396 6.4374 6.4374 6.8724 6.8724 8.3088 8.3088 k = 0.0000 0.0000 0.1674 ( 2810 PWs) bands (ev): -15.8536 -15.8536 -15.4237 -15.4237 -6.2852 -6.2852 -5.7014 -5.7014 -2.2627 -2.2627 -2.1426 -2.1426 -1.9010 -1.9010 -1.6110 -1.6110 4.8596 4.8596 6.3875 6.3875 6.8563 6.8563 8.2727 8.2727 k = 0.0000 0.0000 0.1555 ( 2814 PWs) bands (ev): -15.8629 -15.8629 -15.4131 -15.4131 -6.3017 -6.3017 -5.6923 -5.6923 -2.2544 -2.2544 -2.1253 -2.1253 -1.9072 -1.9072 -1.6041 -1.6041 4.7834 4.7834 6.3404 6.3404 6.8382 6.8382 8.2391 8.2391 k = 0.0000 0.0000 0.1435 ( 2802 PWs) bands (ev): -15.8715 -15.8715 -15.4032 -15.4032 -6.3173 -6.3173 -5.6841 -5.6841 -2.2462 -2.2462 -2.1083 -2.1083 -1.9129 -1.9129 -1.5976 -1.5976 4.7114 4.7114 6.2965 6.2965 6.8186 6.8186 8.2079 8.2079 k = 0.0000 0.0000 0.1316 ( 2800 PWs) bands (ev): -15.8795 -15.8795 -15.3940 -15.3940 -6.3318 -6.3318 -5.6766 -5.6766 -2.2384 -2.2384 -2.0918 -2.0918 -1.9181 -1.9181 -1.5916 -1.5916 4.6438 4.6438 6.2557 6.2557 6.7983 6.7983 8.1791 8.1791 k = 0.0000 0.0000 0.1196 ( 2800 PWs) bands (ev): -15.8868 -15.8868 -15.3854 -15.3854 -6.3452 -6.3452 -5.6698 -5.6698 -2.2309 -2.2309 -2.0762 -2.0762 -1.9227 -1.9227 -1.5861 -1.5861 4.5811 4.5811 6.2183 6.2183 6.7777 6.7777 8.1529 8.1529 k = 0.0000 0.0000 0.1076 ( 2796 PWs) bands (ev): -15.8935 -15.8935 -15.3776 -15.3776 -6.3576 -6.3576 -5.6638 -5.6638 -2.2238 -2.2238 -2.0614 -2.0614 -1.9268 -1.9268 -1.5810 -1.5810 4.5234 4.5234 6.1843 6.1843 6.7575 6.7575 8.1291 8.1291 k = 0.0000 0.0000 0.0957 ( 2800 PWs) bands (ev): -15.8996 -15.8996 -15.3705 -15.3705 -6.3688 -6.3688 -5.6584 -5.6584 -2.2173 -2.2173 -2.0479 -2.0479 -1.9302 -1.9302 -1.5764 -1.5764 4.4710 4.4710 6.1538 6.1538 6.7382 6.7382 8.1078 8.1078 k = 0.0000 0.0000 0.0837 ( 2800 PWs) bands (ev): -15.9049 -15.9049 -15.3642 -15.3642 -6.3787 -6.3787 -5.6538 -5.6538 -2.2113 -2.2113 -2.0357 -2.0357 -1.9330 -1.9330 -1.5723 -1.5723 4.4242 4.4242 6.1268 6.1268 6.7201 6.7201 8.0890 8.0890 k = 0.0000 0.0000 0.0718 ( 2804 PWs) bands (ev): -15.9096 -15.9096 -15.3587 -15.3587 -6.3874 -6.3874 -5.6498 -5.6498 -2.2060 -2.2060 -2.0252 -2.0252 -1.9351 -1.9351 -1.5688 -1.5688 4.3831 4.3831 6.1033 6.1033 6.7037 6.7037 8.0727 8.0727 k = 0.0000 0.0000 0.0598 ( 2800 PWs) bands (ev): -15.9136 -15.9136 -15.3540 -15.3540 -6.3949 -6.3949 -5.6464 -5.6464 -2.2014 -2.2014 -2.0163 -2.0163 -1.9365 -1.9365 -1.5657 -1.5657 4.3480 4.3480 6.0834 6.0834 6.6893 6.6893 8.0589 8.0589 k = 0.0000 0.0000 0.0478 ( 2802 PWs) bands (ev): -15.9169 -15.9169 -15.3502 -15.3502 -6.4010 -6.4010 -5.6437 -5.6437 -2.1976 -2.1976 -2.0092 -2.0092 -1.9373 -1.9373 -1.5632 -1.5632 4.3191 4.3191 6.0671 6.0671 6.6771 6.6771 8.0476 8.0476 k = 0.0000 0.0000 0.0359 ( 2802 PWs) bands (ev): -15.9194 -15.9194 -15.3471 -15.3471 -6.4058 -6.4058 -5.6416 -5.6416 -2.1946 -2.1946 -2.0039 -2.0039 -1.9376 -1.9376 -1.5613 -1.5613 4.2964 4.2964 6.0544 6.0544 6.6675 6.6675 8.0388 8.0388 k = 0.0000 0.0000 0.0239 ( 2801 PWs) bands (ev): -15.9212 -15.9212 -15.3450 -15.3450 -6.4092 -6.4092 -5.6401 -5.6401 -2.1924 -2.1924 -2.0003 -2.0003 -1.9376 -1.9376 -1.5599 -1.5599 4.2801 4.2801 6.0453 6.0453 6.6605 6.6605 8.0325 8.0325 k = 0.0000 0.0000 0.0120 ( 2801 PWs) bands (ev): -15.9223 -15.9223 -15.3437 -15.3437 -6.4113 -6.4113 -5.6392 -5.6392 -2.1911 -2.1911 -1.9982 -1.9982 -1.9375 -1.9375 -1.5590 -1.5590 4.2703 4.2703 6.0398 6.0398 6.6562 6.6562 8.0287 8.0287 k = 0.0000 0.0000 0.0000 ( 2793 PWs) bands (ev): -15.9227 -15.9227 -15.3432 -15.3432 -6.4119 -6.4119 -5.6389 -5.6389 -2.1907 -2.1907 -1.9975 -1.9975 -1.9374 -1.9374 -1.5587 -1.5587 4.2671 4.2671 6.0380 6.0380 6.6548 6.6548 8.0275 8.0275 k = 0.0000 0.0000 0.0000 ( 2793 PWs) bands (ev): -15.9227 -15.9227 -15.3432 -15.3432 -6.4119 -6.4119 -5.6389 -5.6389 -2.1907 -2.1907 -1.9975 -1.9975 -1.9374 -1.9374 -1.5587 -1.5587 4.2671 4.2671 6.0380 6.0380 6.6548 6.6548 8.0275 8.0275 k =-0.0093 0.0080 0.0000 ( 2793 PWs) bands (ev): -15.9224 -15.9224 -15.3432 -15.3432 -6.4117 -6.4117 -5.6393 -5.6393 -2.1909 -2.1908 -1.9981 -1.9979 -1.9380 -1.9376 -1.5609 -1.5605 4.2694 4.2700 6.0376 6.0381 6.6556 6.6561 8.0300 8.0300 k =-0.0185 0.0161 0.0000 ( 2797 PWs) bands (ev): -15.9217 -15.9217 -15.3431 -15.3431 -6.4109 -6.4109 -5.6405 -5.6404 -2.1915 -2.1912 -1.9996 -1.9992 -1.9394 -1.9386 -1.5671 -1.5663 4.2770 4.2781 6.0368 6.0378 6.6586 6.6596 8.0375 8.0375 k =-0.0278 0.0241 0.0000 ( 2797 PWs) bands (ev): -15.9204 -15.9204 -15.3429 -15.3429 -6.4096 -6.4095 -5.6425 -5.6423 -2.1925 -2.1920 -2.0021 -2.0014 -1.9416 -1.9404 -1.5771 -1.5760 4.2898 4.2914 6.0354 6.0369 6.6640 6.6654 8.0501 8.0501 k =-0.0370 0.0321 0.0000 ( 2791 PWs) bands (ev): -15.9187 -15.9186 -15.3427 -15.3427 -6.4077 -6.4076 -5.6453 -5.6450 -2.1938 -2.1932 -2.0055 -2.0046 -1.9445 -1.9429 -1.5910 -1.5895 4.3076 4.3097 6.0334 6.0354 6.6719 6.6737 8.0676 8.0677 k =-0.0463 0.0402 0.0000 ( 2795 PWs) bands (ev): -15.9164 -15.9164 -15.3424 -15.3423 -6.4053 -6.4052 -5.6488 -5.6485 -2.1955 -2.1947 -2.0098 -2.0087 -1.9482 -1.9461 -1.6087 -1.6067 4.3302 4.3329 6.0304 6.0328 6.6824 6.6846 8.0901 8.0902 k =-0.0556 0.0482 0.0000 ( 2799 PWs) bands (ev): -15.9137 -15.9137 -15.3420 -15.3420 -6.4023 -6.4022 -5.6531 -5.6528 -2.1975 -2.1965 -2.0151 -2.0137 -1.9526 -1.9501 -1.6299 -1.6274 4.3575 4.3606 6.0261 6.0288 6.6959 6.6984 8.1175 8.1176 k =-0.0648 0.0562 0.0000 ( 2798 PWs) bands (ev): -15.9105 -15.9104 -15.3415 -15.3415 -6.3989 -6.3988 -5.6581 -5.6577 -2.1998 -2.1987 -2.0213 -2.0195 -1.9576 -1.9546 -1.6545 -1.6515 4.3891 4.3928 6.0204 6.0234 6.7125 6.7152 8.1498 8.1498 k =-0.0741 0.0643 0.0000 ( 2802 PWs) bands (ev): -15.9068 -15.9068 -15.3410 -15.3410 -6.3950 -6.3949 -5.6639 -5.6634 -2.2024 -2.2012 -2.0283 -2.0263 -1.9632 -1.9598 -1.6823 -1.6788 4.4248 4.4289 6.0128 6.0160 6.7323 6.7352 8.1868 8.1869 k =-0.0833 0.0723 0.0000 ( 2798 PWs) bands (ev): -15.9027 -15.9026 -15.3404 -15.3404 -6.3906 -6.3904 -5.6703 -5.6697 -2.2053 -2.2040 -2.0363 -2.0338 -1.9693 -1.9655 -1.7132 -1.7089 4.4641 4.4687 6.0033 6.0067 6.7555 6.7585 8.2286 8.2286 k =-0.0926 0.0803 0.0000 ( 2804 PWs) bands (ev): -15.8981 -15.8980 -15.3398 -15.3398 -6.3857 -6.3855 -5.6773 -5.6767 -2.2085 -2.2070 -2.0452 -2.0422 -1.9760 -1.9717 -1.7468 -1.7418 4.5067 4.5119 5.9917 5.9951 6.7819 6.7850 8.2750 8.2750 k =-0.1019 0.0884 0.0000 ( 2804 PWs) bands (ev): -15.8931 -15.8930 -15.3391 -15.3391 -6.3804 -6.3802 -5.6850 -5.6843 -2.2120 -2.2104 -2.0549 -2.0514 -1.9831 -1.9783 -1.7829 -1.7770 4.5522 4.5579 5.9779 5.9813 6.8115 6.8145 8.3259 8.3259 k =-0.1111 0.0964 0.0000 ( 2812 PWs) bands (ev): -15.8877 -15.8876 -15.3383 -15.3383 -6.3747 -6.3745 -5.6933 -5.6926 -2.2158 -2.2141 -2.0656 -2.0613 -1.9906 -1.9853 -1.8214 -1.8143 4.6002 4.6063 5.9619 5.9654 6.8439 6.8468 8.3812 8.3812 k =-0.1204 0.1044 0.0000 ( 2812 PWs) bands (ev): -15.8819 -15.8818 -15.3375 -15.3375 -6.3685 -6.3683 -5.7022 -5.7014 -2.2197 -2.2181 -2.0771 -2.0719 -1.9984 -1.9926 -1.8619 -1.8533 4.6501 4.6567 5.9439 5.9472 6.8789 6.8816 8.4408 8.4408 k =-0.1296 0.1124 0.0000 ( 2808 PWs) bands (ev): -15.8757 -15.8756 -15.3367 -15.3366 -6.3620 -6.3617 -5.7116 -5.7107 -2.2240 -2.2225 -2.0896 -2.0831 -2.0066 -2.0001 -1.9041 -1.8936 4.7015 4.7086 5.9239 5.9271 6.9159 6.9184 8.5045 8.5046 k =-0.1389 0.1205 0.0000 ( 2812 PWs) bands (ev): -15.8691 -15.8690 -15.3358 -15.3357 -6.3551 -6.3548 -5.7215 -5.7206 -2.2285 -2.2272 -2.1031 -2.0951 -2.0151 -2.0077 -1.9478 -1.9347 4.7539 4.7614 5.9020 5.9051 6.9544 6.9567 8.5722 8.5723 k =-0.1481 0.1285 0.0000 ( 2814 PWs) bands (ev): -15.8622 -15.8621 -15.3348 -15.3348 -6.3478 -6.3476 -5.7318 -5.7309 -2.2334 -2.2326 -2.1178 -2.1076 -2.0243 -2.0156 -1.9925 -1.9754 4.8068 4.8147 5.8784 5.8814 6.9939 6.9959 8.6437 8.6438 k =-0.1574 0.1365 0.0000 ( 2814 PWs) bands (ev): -15.8550 -15.8548 -15.3338 -15.3338 -6.3403 -6.3400 -5.7426 -5.7416 -2.2388 -2.2388 -2.1341 -2.1208 -2.0382 -2.0367 -2.0231 -2.0123 4.8596 4.8679 5.8534 5.8562 7.0335 7.0354 8.7187 8.7188 k =-0.1667 0.1446 0.0000 ( 2812 PWs) bands (ev): -15.8475 -15.8473 -15.3328 -15.3328 -6.3325 -6.3322 -5.7537 -5.7527 -2.2465 -2.2450 -2.1524 -2.1349 -2.0834 -2.0630 -2.0334 -2.0310 4.9118 4.9205 5.8271 5.8297 7.0728 7.0743 8.7967 8.7970 k =-0.1759 0.1526 0.0000 ( 2816 PWs) bands (ev): -15.8397 -15.8395 -15.3317 -15.3317 -6.3244 -6.3241 -5.7652 -5.7642 -2.2570 -2.2526 -2.1729 -2.1513 -2.1260 -2.0958 -2.0439 -2.0388 4.9629 4.9719 5.7996 5.8021 7.1107 7.1119 8.8773 8.8779 k =-0.1852 0.1606 0.0000 ( 2810 PWs) bands (ev): -15.8316 -15.8314 -15.3306 -15.3306 -6.3160 -6.3158 -5.7770 -5.7759 -2.2731 -2.2636 -2.1943 -2.1785 -2.1554 -2.1249 -2.0527 -2.0465 5.0125 5.0218 5.7712 5.7736 7.1466 7.1475 8.9593 8.9603 k =-0.1944 0.1687 0.0000 ( 2802 PWs) bands (ev): -15.8233 -15.8231 -15.3295 -15.3295 -6.3075 -6.3072 -5.7890 -5.7879 -2.2980 -2.2828 -2.2127 -2.2105 -2.1725 -2.1491 -2.0609 -2.0540 5.0599 5.0695 5.7421 5.7443 7.1796 7.1802 9.0403 9.0422 k =-0.2037 0.1767 0.0000 ( 2810 PWs) bands (ev): -15.8148 -15.8147 -15.3284 -15.3284 -6.2988 -6.2985 -5.8012 -5.8001 -2.3321 -2.3148 -2.2318 -2.2261 -2.1876 -2.1697 -2.0688 -2.0613 5.1048 5.1146 5.7124 5.7144 7.2089 7.2092 9.1153 9.1191 k =-0.2130 0.1847 0.0000 ( 2806 PWs) bands (ev): -15.8062 -15.8060 -15.3273 -15.3272 -6.2900 -6.2897 -5.8136 -5.8125 -2.3724 -2.3565 -2.2441 -2.2356 -2.2023 -2.1880 -2.0764 -2.0684 5.1468 5.1567 5.6823 5.6841 7.2337 7.2338 9.1765 9.1832 k =-0.2222 0.1928 0.0000 ( 2802 PWs) bands (ev): -15.7974 -15.7972 -15.3261 -15.3261 -6.2811 -6.2808 -5.8261 -5.8249 -2.4161 -2.4022 -2.2526 -2.2432 -2.2167 -2.2049 -2.0836 -2.0753 5.1854 5.1955 5.6519 5.6536 7.2532 7.2534 9.2231 9.2321 k =-0.2315 0.2008 0.0000 ( 2802 PWs) bands (ev): -15.7884 -15.7883 -15.3249 -15.3249 -6.2721 -6.2718 -5.8387 -5.8375 -2.4614 -2.4494 -2.2597 -2.2501 -2.2305 -2.2204 -2.0905 -2.0818 5.2205 5.2306 5.6213 5.6229 7.2669 7.2674 9.2630 9.2732 k =-0.2407 0.2088 0.0000 ( 2802 PWs) bands (ev): -15.7795 -15.7793 -15.3238 -15.3237 -6.2631 -6.2628 -5.8513 -5.8501 -2.5075 -2.4971 -2.2671 -2.2576 -2.2431 -2.2340 -2.0970 -2.0881 5.2517 5.2618 5.5909 5.5923 7.2744 7.2753 9.2600 9.2632 k =-0.2500 0.2169 0.0000 ( 2814 PWs) bands (ev): -15.7704 -15.7702 -15.3226 -15.3226 -6.2541 -6.2538 -5.8639 -5.8627 -2.5538 -2.5446 -2.2760 -2.2672 -2.2534 -2.2446 -2.1033 -2.0940 5.2790 5.2890 5.5605 5.5619 7.2756 7.2767 9.1612 9.1639 k =-0.2593 0.2249 0.0000 ( 2816 PWs) bands (ev): -15.7613 -15.7612 -15.3215 -15.3214 -6.2450 -6.2448 -5.8765 -5.8753 -2.5999 -2.5916 -2.2872 -2.2795 -2.2608 -2.2518 -2.1091 -2.0996 5.3022 5.3121 5.5305 5.5317 7.2703 7.2716 9.0632 9.0658 k =-0.2685 0.2329 0.0000 ( 2820 PWs) bands (ev): -15.7523 -15.7521 -15.3203 -15.3203 -6.2361 -6.2358 -5.8889 -5.8877 -2.6454 -2.6380 -2.3000 -2.2932 -2.2662 -2.2569 -2.1145 -2.1049 5.3213 5.3310 5.5008 5.5020 7.2587 7.2602 8.9670 8.9696 k =-0.2778 0.2410 0.0000 ( 2828 PWs) bands (ev): -15.7432 -15.7431 -15.3192 -15.3191 -6.2272 -6.2269 -5.9013 -5.9001 -2.6902 -2.6836 -2.3135 -2.3074 -2.2703 -2.2608 -2.1196 -2.1098 5.3364 5.3459 5.4716 5.4728 7.2411 7.2427 8.8728 8.8754 k =-0.2870 0.2490 0.0000 ( 2820 PWs) bands (ev): -15.7343 -15.7341 -15.3180 -15.3180 -6.2184 -6.2182 -5.9134 -5.9122 -2.7342 -2.7281 -2.3272 -2.3216 -2.2737 -2.2640 -2.1243 -2.1144 5.3478 5.3568 5.4431 5.4443 7.2179 7.2197 8.7809 8.7834 k =-0.2963 0.2570 0.0000 ( 2828 PWs) bands (ev): -15.7254 -15.7252 -15.3169 -15.3169 -6.2098 -6.2096 -5.9253 -5.9241 -2.7771 -2.7716 -2.3408 -2.3358 -2.2765 -2.2668 -2.1285 -2.1186 5.3555 5.3639 5.4152 5.4167 7.1897 7.1916 8.6913 8.6938 k =-0.3056 0.2651 0.0000 ( 2830 PWs) bands (ev): -15.7167 -15.7165 -15.3158 -15.3158 -6.2014 -6.2011 -5.9369 -5.9358 -2.8188 -2.8138 -2.3542 -2.3496 -2.2789 -2.2692 -2.1324 -2.1224 5.3598 5.3668 5.3882 5.3906 7.1573 7.1592 8.6043 8.6067 k =-0.3148 0.2731 0.0000 ( 2826 PWs) bands (ev): -15.7081 -15.7079 -15.3148 -15.3148 -6.1932 -6.1929 -5.9483 -5.9471 -2.8592 -2.8547 -2.3674 -2.3632 -2.2809 -2.2713 -2.1359 -2.1259 5.3585 5.3601 5.3629 5.3735 7.1213 7.1233 8.5201 8.5224 k =-0.3241 0.2811 0.0000 ( 2822 PWs) bands (ev): -15.6997 -15.6995 -15.3138 -15.3137 -6.1852 -6.1849 -5.9593 -5.9582 -2.8983 -2.8941 -2.3802 -2.3763 -2.2826 -2.2731 -2.1390 -2.1291 5.3356 5.3365 5.3598 5.3692 7.0824 7.0844 8.4388 8.4410 k =-0.3333 0.2892 0.0000 ( 2826 PWs) bands (ev): -15.6915 -15.6913 -15.3128 -15.3127 -6.1774 -6.1772 -5.9700 -5.9689 -2.9358 -2.9320 -2.3925 -2.3890 -2.2841 -2.2746 -2.1417 -2.1320 5.3117 5.3122 5.3560 5.3645 7.0415 7.0435 8.3605 8.3626 k =-0.3426 0.2972 0.0000 ( 2822 PWs) bands (ev): -15.6836 -15.6834 -15.3118 -15.3118 -6.1700 -6.1698 -5.9802 -5.9791 -2.9718 -2.9683 -2.4045 -2.4012 -2.2852 -2.2760 -2.1441 -2.1345 5.2886 5.2889 5.3501 5.3580 6.9992 7.0011 8.2855 8.2875 k =-0.3519 0.3052 0.0000 ( 2818 PWs) bands (ev): -15.6759 -15.6758 -15.3109 -15.3109 -6.1628 -6.1626 -5.9900 -5.9890 -3.0062 -3.0030 -2.4159 -2.4129 -2.2861 -2.2771 -2.1462 -2.1368 5.2664 5.2667 5.3425 5.3499 6.9561 6.9581 8.2138 8.2157 k =-0.3611 0.3133 0.0000 ( 2814 PWs) bands (ev): -15.6686 -15.6684 -15.3100 -15.3100 -6.1560 -6.1558 -5.9994 -5.9984 -3.0388 -3.0358 -2.4268 -2.4240 -2.2868 -2.2780 -2.1479 -2.1388 5.2454 5.2457 5.3336 5.3405 6.9130 6.9149 8.1457 8.1475 k =-0.3704 0.3213 0.0000 ( 2810 PWs) bands (ev): -15.6616 -15.6614 -15.3092 -15.3091 -6.1495 -6.1493 -6.0083 -6.0073 -3.0696 -3.0669 -2.4371 -2.4346 -2.2872 -2.2788 -2.1493 -2.1406 5.2256 5.2258 5.3237 5.3301 6.8703 6.8721 8.0813 8.0829 k =-0.3796 0.3293 0.0000 ( 2806 PWs) bands (ev): -15.6549 -15.6548 -15.3084 -15.3083 -6.1434 -6.1432 -6.0166 -6.0157 -3.0985 -3.0961 -2.4468 -2.4445 -2.2875 -2.2794 -2.1505 -2.1421 5.2070 5.2072 5.3131 5.3190 6.8287 6.8304 8.0206 8.0221 k =-0.3889 0.3373 0.0000 ( 2802 PWs) bands (ev): -15.6487 -15.6485 -15.3076 -15.3076 -6.1377 -6.1375 -6.0244 -6.0236 -3.1255 -3.1234 -2.4559 -2.4538 -2.2876 -2.2800 -2.1514 -2.1435 5.1896 5.1899 5.3021 5.3075 6.7884 6.7900 7.9639 7.9653 k =-0.3981 0.3454 0.0000 ( 2798 PWs) bands (ev): -15.6428 -15.6427 -15.3069 -15.3069 -6.1324 -6.1322 -6.0317 -6.0309 -3.1506 -3.1486 -2.4644 -2.4625 -2.2876 -2.2804 -2.1521 -2.1447 5.1736 5.1739 5.2910 5.2959 6.7501 6.7516 7.9112 7.9125 k =-0.4074 0.3534 0.0000 ( 2794 PWs) bands (ev): -15.6374 -15.6373 -15.3063 -15.3063 -6.1276 -6.1274 -6.0384 -6.0376 -3.1736 -3.1719 -2.4722 -2.4705 -2.2874 -2.2807 -2.1526 -2.1457 5.1589 5.1591 5.2800 5.2845 6.7140 6.7154 7.8627 7.8638 k =-0.4167 0.3614 0.0000 ( 2792 PWs) bands (ev): -15.6324 -15.6323 -15.3057 -15.3057 -6.1231 -6.1230 -6.0444 -6.0438 -3.1946 -3.1930 -2.4793 -2.4778 -2.2872 -2.2810 -2.1529 -2.1466 5.1455 5.1457 5.2694 5.2734 6.6804 6.6817 7.8185 7.8195 k =-0.4259 0.3695 0.0000 ( 2788 PWs) bands (ev): -15.6279 -15.6278 -15.3052 -15.3052 -6.1192 -6.1190 -6.0499 -6.0493 -3.2134 -3.2121 -2.4857 -2.4844 -2.2868 -2.2813 -2.1531 -2.1474 5.1335 5.1337 5.2594 5.2630 6.6497 6.6508 7.7787 7.7796 k =-0.4352 0.3775 0.0000 ( 2788 PWs) bands (ev): -15.6239 -15.6238 -15.3047 -15.3047 -6.1157 -6.1156 -6.0547 -6.0541 -3.2301 -3.2290 -2.4914 -2.4902 -2.2864 -2.2815 -2.1532 -2.1480 5.1228 5.1231 5.2502 5.2533 6.6220 6.6230 7.7433 7.7441 k =-0.4444 0.3855 0.0000 ( 2782 PWs) bands (ev): -15.6204 -15.6203 -15.3043 -15.3043 -6.1127 -6.1125 -6.0588 -6.0583 -3.2447 -3.2437 -2.4963 -2.4953 -2.2860 -2.2817 -2.1531 -2.1486 5.1136 5.1138 5.2419 5.2445 6.5977 6.5985 7.7125 7.7132 k =-0.4537 0.3936 0.0000 ( 2790 PWs) bands (ev): -15.6174 -15.6173 -15.3040 -15.3040 -6.1102 -6.1101 -6.0623 -6.0619 -3.2570 -3.2562 -2.5005 -2.4997 -2.2855 -2.2819 -2.1530 -2.1492 5.1058 5.1059 5.2347 5.2369 6.5768 6.5775 7.6863 7.6869 k =-0.4630 0.4016 0.0000 ( 2790 PWs) bands (ev): -15.6149 -15.6149 -15.3037 -15.3037 -6.1082 -6.1081 -6.0651 -6.0648 -3.2671 -3.2665 -2.5039 -2.5033 -2.2851 -2.2821 -2.1527 -2.1497 5.0994 5.0995 5.2286 5.2304 6.5595 6.5601 7.6648 7.6652 k =-0.4722 0.4096 0.0000 ( 2792 PWs) bands (ev): -15.6130 -15.6130 -15.3035 -15.3035 -6.1066 -6.1065 -6.0673 -6.0670 -3.2750 -3.2745 -2.5066 -2.5061 -2.2846 -2.2824 -2.1525 -2.1502 5.0944 5.0945 5.2239 5.2252 6.5460 6.5464 7.6480 7.6484 k =-0.4815 0.4177 0.0000 ( 2798 PWs) bands (ev): -15.6116 -15.6116 -15.3033 -15.3033 -6.1055 -6.1055 -6.0688 -6.0686 -3.2806 -3.2803 -2.5085 -2.5081 -2.2841 -2.2827 -2.1521 -2.1506 5.0908 5.0909 5.2205 5.2214 6.5363 6.5366 7.6361 7.6363 k =-0.4907 0.4257 0.0000 ( 2794 PWs) bands (ev): -15.6108 -15.6108 -15.3032 -15.3032 -6.1048 -6.1048 -6.0697 -6.0696 -3.2839 -3.2838 -2.5095 -2.5094 -2.2837 -2.2830 -2.1518 -2.1510 5.0887 5.0887 5.2186 5.2190 6.5305 6.5306 7.6289 7.6290 k =-0.5000 0.4337 0.0000 ( 2790 PWs) bands (ev): -15.6105 -15.6105 -15.3032 -15.3032 -6.1046 -6.1046 -6.0699 -6.0699 -3.2850 -3.2850 -2.5099 -2.5099 -2.2833 -2.2833 -2.1514 -2.1514 5.0880 5.0880 5.2181 5.2181 6.5286 6.5286 7.6265 7.6265 k =-0.5000 0.4337 0.0000 ( 2790 PWs) bands (ev): -15.6105 -15.6105 -15.3032 -15.3032 -6.1046 -6.1046 -6.0699 -6.0699 -3.2850 -3.2850 -2.5099 -2.5099 -2.2833 -2.2833 -2.1514 -2.1514 5.0880 5.0880 5.2181 5.2181 6.5286 6.5286 7.6265 7.6265 k =-0.4923 0.4426-0.0000 ( 2786 PWs) bands (ev): -15.6104 -15.6104 -15.3034 -15.3034 -6.1124 -6.1028 -6.0715 -6.0618 -3.2843 -3.2843 -2.5115 -2.5095 -2.2845 -2.2827 -2.1512 -2.1510 5.0897 5.0903 5.2202 5.2208 6.5303 6.5304 7.6278 7.6278 k =-0.4845 0.4516-0.0000 ( 2796 PWs) bands (ev): -15.6103 -15.6103 -15.3042 -15.3042 -6.1222 -6.1086 -6.0650 -6.0511 -3.2824 -3.2823 -2.5144 -2.5104 -2.2861 -2.2826 -2.1503 -2.1500 5.0953 5.0965 5.2272 5.2283 6.5355 6.5358 7.6315 7.6315 k =-0.4768 0.4605-0.0000 ( 2794 PWs) bands (ev): -15.6101 -15.6101 -15.3055 -15.3055 -6.1325 -6.1177 -6.0548 -6.0395 -3.2791 -3.2791 -2.5186 -2.5126 -2.2882 -2.2831 -2.1487 -2.1484 5.1048 5.1066 5.2390 5.2407 6.5443 6.5446 7.6378 7.6378 k =-0.4691 0.4694-0.0000 ( 2798 PWs) bands (ev): -15.6098 -15.6098 -15.3073 -15.3073 -6.1428 -6.1276 -6.0431 -6.0273 -3.2746 -3.2745 -2.5239 -2.5160 -2.2908 -2.2840 -2.1466 -2.1461 5.1183 5.1206 5.2555 5.2578 6.5564 6.5569 7.6466 7.6466 k =-0.4613 0.4783-0.0000 ( 2802 PWs) bands (ev): -15.6094 -15.6094 -15.3096 -15.3096 -6.1529 -6.1377 -6.0308 -6.0147 -3.2687 -3.2686 -2.5303 -2.5206 -2.2938 -2.2854 -2.1437 -2.1432 5.1356 5.1385 5.2767 5.2795 6.5719 6.5725 7.6579 7.6579 k =-0.4536 0.4872-0.0000 ( 2794 PWs) bands (ev): -15.6089 -15.6089 -15.3124 -15.3123 -6.1628 -6.1477 -6.0180 -6.0019 -3.2616 -3.2614 -2.5378 -2.5264 -2.2972 -2.2873 -2.1402 -2.1396 5.1566 5.1602 5.3025 5.3058 6.5906 6.5913 7.6717 7.6717 k =-0.4459 0.4961-0.0000 ( 2794 PWs) bands (ev): -15.6085 -15.6084 -15.3156 -15.3155 -6.1725 -6.1575 -6.0050 -5.9890 -3.2532 -3.2530 -2.5462 -2.5332 -2.3010 -2.2897 -2.1361 -2.1355 5.1815 5.1855 5.3326 5.3365 6.6123 6.6131 7.6880 7.6880 k =-0.4381 0.5051-0.0000 ( 2790 PWs) bands (ev): -15.6079 -15.6079 -15.3192 -15.3191 -6.1818 -6.1670 -5.9918 -5.9759 -3.2435 -3.2433 -2.5555 -2.5410 -2.3050 -2.2924 -2.1313 -2.1306 5.2099 5.2145 5.3670 5.3714 6.6368 6.6378 7.7068 7.7068 k =-0.4381 0.5051-0.0000 ( 2790 PWs) bands (ev): -15.6079 -15.6079 -15.3192 -15.3191 -6.1818 -6.1670 -5.9918 -5.9759 -3.2435 -3.2433 -2.5555 -2.5410 -2.3050 -2.2924 -2.1313 -2.1306 5.2099 5.2145 5.3670 5.3714 6.6368 6.6378 7.7068 7.7068 k =-0.4381 0.5051 0.0120 ( 2782 PWs) bands (ev): -15.6077 -15.6077 -15.3194 -15.3193 -6.1816 -6.1669 -5.9919 -5.9760 -3.2428 -3.2426 -2.5558 -2.5414 -2.3052 -2.2926 -2.1322 -2.1315 5.2081 5.2125 5.3729 5.3770 6.6393 6.6403 7.7087 7.7087 k =-0.4381 0.5051 0.0239 ( 2784 PWs) bands (ev): -15.6071 -15.6071 -15.3200 -15.3199 -6.1814 -6.1667 -5.9921 -5.9763 -3.2409 -3.2407 -2.5568 -2.5425 -2.3059 -2.2935 -2.1349 -2.1342 5.2036 5.2075 5.3895 5.3931 6.6468 6.6478 7.7144 7.7144 k =-0.4381 0.5051 0.0359 ( 2790 PWs) bands (ev): -15.6062 -15.6062 -15.3210 -15.3209 -6.1809 -6.1664 -5.9925 -5.9769 -3.2377 -3.2375 -2.5584 -2.5444 -2.3071 -2.2949 -2.1393 -2.1387 5.1984 5.2017 5.4144 5.4174 6.6592 6.6602 7.7240 7.7240 k =-0.4381 0.5051 0.0478 ( 2790 PWs) bands (ev): -15.6048 -15.6048 -15.3224 -15.3223 -6.1803 -6.1659 -5.9931 -5.9777 -3.2333 -3.2331 -2.5606 -2.5469 -2.3088 -2.2969 -2.1456 -2.1449 5.1944 5.1971 5.4457 5.4482 6.6764 6.6774 7.7373 7.7373 k =-0.4381 0.5051 0.0598 ( 2798 PWs) bands (ev): -15.6030 -15.6030 -15.3241 -15.3240 -6.1794 -6.1653 -5.9939 -5.9787 -3.2275 -3.2273 -2.5632 -2.5499 -2.3110 -2.2995 -2.1535 -2.1528 5.1926 5.1949 5.4820 5.4840 6.6985 6.6995 7.7544 7.7544 k =-0.4381 0.5051 0.0718 ( 2799 PWs) bands (ev): -15.6009 -15.6009 -15.3263 -15.3262 -6.1783 -6.1645 -5.9948 -5.9800 -3.2206 -3.2204 -2.5662 -2.5534 -2.3138 -2.3028 -2.1632 -2.1624 5.1940 5.1959 5.5223 5.5240 6.7252 6.7263 7.7752 7.7752 k =-0.4381 0.5051 0.0837 ( 2800 PWs) bands (ev): -15.5984 -15.5984 -15.3288 -15.3287 -6.1771 -6.1635 -5.9960 -5.9815 -3.2123 -3.2121 -2.5696 -2.5573 -2.3173 -2.3068 -2.1744 -2.1736 5.1990 5.2006 5.5659 5.5673 6.7566 6.7577 7.7996 7.7996 k =-0.4381 0.5051 0.0957 ( 2806 PWs) bands (ev): -15.5955 -15.5955 -15.3317 -15.3316 -6.1756 -6.1624 -5.9973 -5.9833 -3.2029 -3.2027 -2.5731 -2.5614 -2.3215 -2.3116 -2.1872 -2.1863 5.2077 5.2091 5.6123 5.6136 6.7924 6.7935 7.8276 7.8276 k =-0.4381 0.5051 0.1076 ( 2812 PWs) bands (ev): -15.5923 -15.5923 -15.3350 -15.3349 -6.1739 -6.1610 -5.9989 -5.9853 -3.1922 -3.1920 -2.5767 -2.5657 -2.3263 -2.3171 -2.2016 -2.2005 5.2205 5.2216 5.6611 5.6621 6.8324 6.8336 7.8591 7.8591 k =-0.4381 0.5051 0.1196 ( 2815 PWs) bands (ev): -15.5887 -15.5887 -15.3386 -15.3385 -6.1719 -6.1595 -6.0007 -5.9876 -3.1804 -3.1802 -2.5804 -2.5699 -2.3320 -2.3234 -2.2173 -2.2161 5.2373 5.2383 5.7117 5.7126 6.8765 6.8777 7.8940 7.8940 k =-0.4381 0.5051 0.1316 ( 2813 PWs) bands (ev): -15.5848 -15.5847 -15.3425 -15.3425 -6.1697 -6.1578 -6.0027 -5.9901 -3.1674 -3.1672 -2.5838 -2.5740 -2.3385 -2.3306 -2.2343 -2.2330 5.2583 5.2591 5.7637 5.7645 6.9245 6.9258 7.9322 7.9322 k =-0.4381 0.5051 0.1435 ( 2813 PWs) bands (ev): -15.5805 -15.5805 -15.3468 -15.3468 -6.1673 -6.1558 -6.0050 -5.9929 -3.1532 -3.1530 -2.5871 -2.5780 -2.3458 -2.3388 -2.2526 -2.2510 5.2833 5.2839 5.8166 5.8172 6.9762 6.9775 7.9737 7.9737 k =-0.4381 0.5051 0.1555 ( 2817 PWs) bands (ev): -15.5759 -15.5759 -15.3514 -15.3514 -6.1646 -6.1536 -6.0075 -5.9960 -3.1379 -3.1377 -2.5900 -2.5816 -2.3540 -2.3479 -2.2718 -2.2700 5.3123 5.3127 5.8698 5.8703 7.0313 7.0327 8.0182 8.0182 k =-0.4381 0.5051 0.1674 ( 2821 PWs) bands (ev): -15.5710 -15.5710 -15.3564 -15.3563 -6.1617 -6.1512 -6.0103 -5.9994 -3.1215 -3.1213 -2.5925 -2.5847 -2.3633 -2.3582 -2.2919 -2.2896 5.3451 5.3455 5.9227 5.9232 7.0895 7.0910 8.0658 8.0658 k =-0.4381 0.5051 0.1794 ( 2827 PWs) bands (ev): -15.5658 -15.5658 -15.3616 -15.3615 -6.1585 -6.1485 -6.0133 -6.0031 -3.1040 -3.1038 -2.5945 -2.5874 -2.3738 -2.3699 -2.3126 -2.3097 5.3817 5.3820 5.9747 5.9752 7.1506 7.1522 8.1163 8.1163 k =-0.4381 0.5051 0.1914 ( 2833 PWs) bands (ev): -15.5604 -15.5604 -15.3671 -15.3670 -6.1550 -6.1456 -6.0166 -6.0070 -3.0855 -3.0853 -2.5959 -2.5895 -2.3857 -2.3832 -2.3333 -2.3296 5.4219 5.4220 6.0251 6.0256 7.2142 7.2159 8.1696 8.1696 k =-0.4381 0.5051 0.2033 ( 2827 PWs) bands (ev): -15.5546 -15.5546 -15.3728 -15.3728 -6.1513 -6.1425 -6.0201 -6.0112 -3.0660 -3.0658 -2.5966 -2.5910 -2.3996 -2.3987 -2.3534 -2.3488 5.4654 5.4654 6.0731 6.0736 7.2801 7.2820 8.2255 8.2255 k =-0.4381 0.5051 0.2153 ( 2827 PWs) bands (ev): -15.5486 -15.5486 -15.3788 -15.3788 -6.1473 -6.1391 -6.0239 -6.0157 -3.0455 -3.0453 -2.5968 -2.5919 -2.4167 -2.4161 -2.3722 -2.3667 5.5120 5.5120 6.1179 6.1184 7.3481 7.3501 8.2840 8.2840 k =-0.4381 0.5051 0.2272 ( 2829 PWs) bands (ev): -15.5424 -15.5424 -15.3851 -15.3850 -6.1431 -6.1354 -6.0279 -6.0204 -3.0242 -3.0240 -2.5962 -2.5921 -2.4371 -2.4355 -2.3891 -2.3832 5.5613 5.5614 6.1586 6.1592 7.4176 7.4198 8.3448 8.3449 k =-0.4381 0.5051 0.2392 ( 2833 PWs) bands (ev): -15.5360 -15.5360 -15.3915 -15.3915 -6.1386 -6.1316 -6.0321 -6.0253 -3.0019 -3.0017 -2.5951 -2.5918 -2.4596 -2.4574 -2.4043 -2.3984 5.6130 5.6132 6.1943 6.1949 7.4886 7.4909 8.4080 8.4080 k =-0.4381 0.5051 0.2512 ( 2838 PWs) bands (ev): -15.5294 -15.5293 -15.3982 -15.3981 -6.1339 -6.1275 -6.0366 -6.0305 -2.9788 -2.9786 -2.5936 -2.5911 -2.4834 -2.4807 -2.4183 -2.4128 5.6668 5.6671 6.2241 6.2247 7.5606 7.5631 8.4732 8.4733 k =-0.4381 0.5051 0.2631 ( 2834 PWs) bands (ev): -15.5225 -15.5225 -15.4050 -15.4050 -6.1289 -6.1232 -6.0413 -6.0359 -2.9549 -2.9547 -2.5920 -2.5906 -2.5075 -2.5043 -2.4316 -2.4266 5.7222 5.7226 6.2472 6.2478 7.6334 7.6360 8.5405 8.5406 k =-0.4381 0.5051 0.2751 ( 2836 PWs) bands (ev): -15.5156 -15.5155 -15.4120 -15.4120 -6.1238 -6.1187 -6.0461 -6.0414 -2.9303 -2.9301 -2.5917 -2.5917 -2.5303 -2.5264 -2.4444 -2.4400 5.7787 5.7791 6.2628 6.2635 7.7068 7.7095 8.6096 8.6097 k =-0.4381 0.5051 0.2870 ( 2834 PWs) bands (ev): -15.5084 -15.5084 -15.4191 -15.4191 -6.1184 -6.1140 -6.0511 -6.0471 -2.9050 -2.9049 -2.5978 -2.5965 -2.5478 -2.5432 -2.4568 -2.4530 5.8357 5.8362 6.2704 6.2712 7.7804 7.7832 8.6717 8.6723 k =-0.4381 0.5051 0.2990 ( 2830 PWs) bands (ev): -15.5012 -15.5012 -15.4264 -15.4263 -6.1129 -6.1091 -6.0562 -6.0530 -2.8791 -2.8790 -2.6129 -2.6114 -2.5547 -2.5505 -2.4690 -2.4657 5.8926 5.8931 6.2697 6.2705 7.8540 7.8569 8.5913 8.5931 k =-0.4381 0.5051 0.3110 ( 2831 PWs) bands (ev): -15.4938 -15.4938 -15.4338 -15.4337 -6.1072 -6.1041 -6.0614 -6.0589 -2.8527 -2.8525 -2.6352 -2.6342 -2.5532 -2.5502 -2.4807 -2.4781 5.9486 5.9492 6.2606 6.2613 7.9274 7.9304 8.5128 8.5149 k =-0.4381 0.5051 0.3229 ( 2832 PWs) bands (ev): -15.4864 -15.4864 -15.4412 -15.4412 -6.1013 -6.0989 -6.0668 -6.0650 -2.8258 -2.8257 -2.6608 -2.6602 -2.5479 -2.5459 -2.4921 -2.4900 6.0030 6.0036 6.2432 6.2440 8.0005 8.0035 8.4369 8.4392 k =-0.4381 0.5051 0.3349 ( 2832 PWs) bands (ev): -15.4789 -15.4789 -15.4487 -15.4487 -6.0954 -6.0937 -6.0721 -6.0711 -2.7984 -2.7984 -2.6878 -2.6875 -2.5406 -2.5394 -2.5030 -2.5015 6.0548 6.0555 6.2181 6.2188 8.0733 8.0762 8.3629 8.3654 k =-0.4381 0.5051 0.3468 ( 2829 PWs) bands (ev): -15.4714 -15.4713 -15.4562 -15.4562 -6.0894 -6.0883 -6.0775 -6.0772 -2.7708 -2.7708 -2.7153 -2.7152 -2.5321 -2.5317 -2.5133 -2.5124 6.1032 6.1039 6.1858 6.1865 8.1456 8.1485 8.2901 8.2927 k =-0.4381 0.5051 0.3588 ( 2832 PWs) bands (ev): -15.4638 -15.4638 -15.4638 -15.4638 -6.0833 -6.0833 -6.0830 -6.0830 -2.7431 -2.7431 -2.7430 -2.7430 -2.5229 -2.5229 -2.5226 -2.5226 6.1472 6.1472 6.1479 6.1479 8.2178 8.2178 8.2206 8.2206 k =-0.4381 0.5051 0.3588 ( 2832 PWs) bands (ev): -15.4638 -15.4638 -15.4638 -15.4638 -6.0833 -6.0833 -6.0830 -6.0830 -2.7431 -2.7431 -2.7430 -2.7430 -2.5229 -2.5229 -2.5226 -2.5226 6.1472 6.1472 6.1479 6.1479 8.2178 8.2178 8.2206 8.2206 k =-0.4459 0.4961 0.3588 ( 2820 PWs) bands (ev): -15.4624 -15.4624 -15.4624 -15.4624 -6.0795 -6.0795 -6.0792 -6.0792 -2.7509 -2.7509 -2.7509 -2.7509 -2.5313 -2.5313 -2.5311 -2.5311 6.1631 6.1631 6.1638 6.1638 8.1996 8.1996 8.2021 8.2021 k =-0.4536 0.4872 0.3588 ( 2820 PWs) bands (ev): -15.4612 -15.4612 -15.4612 -15.4612 -6.0761 -6.0761 -6.0758 -6.0758 -2.7578 -2.7578 -2.7577 -2.7577 -2.5388 -2.5388 -2.5386 -2.5386 6.1773 6.1773 6.1780 6.1780 8.1838 8.1838 8.1862 8.1862 k =-0.4613 0.4783 0.3588 ( 2822 PWs) bands (ev): -15.4602 -15.4602 -15.4602 -15.4602 -6.0731 -6.0731 -6.0729 -6.0729 -2.7636 -2.7636 -2.7635 -2.7635 -2.5452 -2.5452 -2.5450 -2.5450 6.1896 6.1896 6.1903 6.1903 8.1706 8.1706 8.1726 8.1726 k =-0.4691 0.4694 0.3588 ( 2822 PWs) bands (ev): -15.4593 -15.4593 -15.4593 -15.4593 -6.0706 -6.0706 -6.0705 -6.0705 -2.7683 -2.7683 -2.7683 -2.7683 -2.5505 -2.5505 -2.5504 -2.5504 6.2000 6.2000 6.2005 6.2005 8.1599 8.1599 8.1616 8.1616 k =-0.4768 0.4605 0.3588 ( 2822 PWs) bands (ev): -15.4587 -15.4587 -15.4587 -15.4587 -6.0686 -6.0686 -6.0685 -6.0685 -2.7721 -2.7721 -2.7720 -2.7720 -2.5547 -2.5547 -2.5546 -2.5546 6.2082 6.2082 6.2086 6.2086 8.1517 8.1517 8.1530 8.1530 k =-0.4845 0.4516 0.3588 ( 2816 PWs) bands (ev): -15.4582 -15.4582 -15.4582 -15.4582 -6.0672 -6.0672 -6.0671 -6.0671 -2.7747 -2.7747 -2.7747 -2.7747 -2.5577 -2.5577 -2.5577 -2.5577 6.2141 6.2141 6.2144 6.2144 8.1459 8.1459 8.1468 8.1468 k =-0.4923 0.4426 0.3588 ( 2816 PWs) bands (ev): -15.4579 -15.4579 -15.4579 -15.4579 -6.0663 -6.0663 -6.0663 -6.0663 -2.7763 -2.7763 -2.7763 -2.7763 -2.5595 -2.5595 -2.5595 -2.5595 6.2178 6.2178 6.2179 6.2179 8.1425 8.1425 8.1430 8.1430 k =-0.5000 0.4337 0.3588 ( 2808 PWs) bands (ev): -15.4578 -15.4578 -15.4578 -15.4578 -6.0660 -6.0660 -6.0660 -6.0660 -2.7768 -2.7768 -2.7768 -2.7768 -2.5601 -2.5601 -2.5601 -2.5601 6.2190 6.2190 6.2190 6.2190 8.1416 8.1416 8.1416 8.1416 k =-0.5000 0.4337 0.3588 ( 2808 PWs) bands (ev): -15.4578 -15.4578 -15.4578 -15.4578 -6.0660 -6.0660 -6.0660 -6.0660 -2.7768 -2.7768 -2.7768 -2.7768 -2.5601 -2.5601 -2.5601 -2.5601 6.2190 6.2190 6.2190 6.2190 8.1416 8.1416 8.1416 8.1416 k =-0.5000 0.4337 0.3468 ( 2814 PWs) bands (ev): -15.4659 -15.4659 -15.4498 -15.4498 -6.0673 -6.0673 -6.0649 -6.0649 -2.8051 -2.8051 -2.7485 -2.7485 -2.5661 -2.5661 -2.5531 -2.5531 6.2004 6.2004 6.2293 6.2293 8.0602 8.0602 8.2259 8.2259 k =-0.5000 0.4337 0.3349 ( 2818 PWs) bands (ev): -15.4739 -15.4739 -15.4418 -15.4418 -6.0686 -6.0686 -6.0639 -6.0639 -2.8332 -2.8332 -2.7202 -2.7202 -2.5708 -2.5708 -2.5450 -2.5450 6.1738 6.1738 6.2308 6.2308 7.9811 7.9811 8.3139 8.3139 k =-0.5000 0.4337 0.3229 ( 2822 PWs) bands (ev): -15.4819 -15.4819 -15.4338 -15.4338 -6.0701 -6.0701 -6.0630 -6.0630 -2.8610 -2.8610 -2.6922 -2.6922 -2.5743 -2.5743 -2.5359 -2.5359 6.1401 6.1401 6.2236 6.2236 7.9039 7.9039 8.4059 8.4059 k =-0.5000 0.4337 0.3110 ( 2822 PWs) bands (ev): -15.4898 -15.4898 -15.4258 -15.4258 -6.0717 -6.0717 -6.0623 -6.0623 -2.8883 -2.8883 -2.6650 -2.6650 -2.5761 -2.5761 -2.5259 -2.5259 6.1001 6.1001 6.2079 6.2079 7.8279 7.8279 8.5022 8.5022 k =-0.5000 0.4337 0.2990 ( 2822 PWs) bands (ev): -15.4976 -15.4976 -15.4180 -15.4180 -6.0733 -6.0733 -6.0617 -6.0617 -2.9152 -2.9152 -2.6394 -2.6394 -2.5755 -2.5755 -2.5148 -2.5148 6.0548 6.0548 6.1844 6.1844 7.7528 7.7528 8.6030 8.6030 k =-0.5000 0.4337 0.2870 ( 2824 PWs) bands (ev): -15.5053 -15.5053 -15.4102 -15.4102 -6.0750 -6.0750 -6.0612 -6.0612 -2.9415 -2.9415 -2.6178 -2.6178 -2.5706 -2.5706 -2.5028 -2.5028 6.0053 6.0053 6.1537 6.1537 7.6783 7.6783 8.6534 8.6534 k =-0.5000 0.4337 0.2751 ( 2822 PWs) bands (ev): -15.5128 -15.5128 -15.4026 -15.4026 -6.0767 -6.0767 -6.0609 -6.0609 -2.9671 -2.9671 -2.6036 -2.6036 -2.5578 -2.5578 -2.4897 -2.4897 5.9524 5.9524 6.1166 6.1166 7.6042 7.6042 8.5788 8.5788 k =-0.5000 0.4337 0.2631 ( 2818 PWs) bands (ev): -15.5202 -15.5202 -15.3952 -15.3952 -6.0785 -6.0785 -6.0607 -6.0607 -2.9921 -2.9921 -2.5964 -2.5964 -2.5382 -2.5382 -2.4754 -2.4754 5.8972 5.8972 6.0741 6.0741 7.5307 7.5307 8.5056 8.5056 k =-0.5000 0.4337 0.2512 ( 2818 PWs) bands (ev): -15.5274 -15.5274 -15.3879 -15.3879 -6.0803 -6.0803 -6.0607 -6.0607 -3.0164 -3.0164 -2.5921 -2.5921 -2.5161 -2.5161 -2.4598 -2.4598 5.8405 5.8405 6.0272 6.0272 7.4576 7.4576 8.4345 8.4345 k =-0.5000 0.4337 0.2392 ( 2820 PWs) bands (ev): -15.5345 -15.5345 -15.3807 -15.3807 -6.0822 -6.0822 -6.0608 -6.0608 -3.0398 -3.0398 -2.5886 -2.5886 -2.4942 -2.4942 -2.4425 -2.4425 5.7830 5.7830 5.9767 5.9767 7.3854 7.3854 8.3655 8.3655 k =-0.5000 0.4337 0.2272 ( 2828 PWs) bands (ev): -15.5413 -15.5413 -15.3738 -15.3738 -6.0840 -6.0840 -6.0610 -6.0610 -3.0624 -3.0624 -2.5850 -2.5850 -2.4738 -2.4738 -2.4236 -2.4236 5.7253 5.7253 5.9236 5.9236 7.3142 7.3142 8.2988 8.2988 k =-0.5000 0.4337 0.2153 ( 2828 PWs) bands (ev): -15.5479 -15.5479 -15.3672 -15.3672 -6.0858 -6.0858 -6.0613 -6.0613 -3.0842 -3.0842 -2.5811 -2.5811 -2.4550 -2.4550 -2.4030 -2.4030 5.6683 5.6683 5.8687 5.8687 7.2443 7.2443 8.2345 8.2345 k =-0.5000 0.4337 0.2033 ( 2816 PWs) bands (ev): -15.5542 -15.5542 -15.3607 -15.3607 -6.0875 -6.0875 -6.0617 -6.0617 -3.1049 -3.1049 -2.5769 -2.5769 -2.4377 -2.4377 -2.3815 -2.3815 5.6122 5.6122 5.8129 5.8129 7.1760 7.1760 8.1728 8.1729 k =-0.5000 0.4337 0.1914 ( 2816 PWs) bands (ev): -15.5602 -15.5602 -15.3546 -15.3546 -6.0893 -6.0893 -6.0621 -6.0621 -3.1247 -3.1247 -2.5722 -2.5722 -2.4217 -2.4217 -2.3595 -2.3595 5.5577 5.5577 5.7569 5.7569 7.1097 7.1097 8.1139 8.1139 k =-0.5000 0.4337 0.1794 ( 2820 PWs) bands (ev): -15.5660 -15.5660 -15.3487 -15.3487 -6.0910 -6.0910 -6.0627 -6.0627 -3.1435 -3.1435 -2.5673 -2.5673 -2.4066 -2.4066 -2.3375 -2.3375 5.5050 5.5050 5.7013 5.7013 7.0457 7.0457 8.0577 8.0577 k =-0.5000 0.4337 0.1674 ( 2816 PWs) bands (ev): -15.5715 -15.5715 -15.3431 -15.3431 -6.0926 -6.0926 -6.0633 -6.0633 -3.1612 -3.1612 -2.5621 -2.5621 -2.3923 -2.3923 -2.3161 -2.3161 5.4545 5.4545 5.6468 5.6468 6.9842 6.9842 8.0045 8.0045 k =-0.5000 0.4337 0.1555 ( 2812 PWs) bands (ev): -15.5767 -15.5767 -15.3378 -15.3378 -6.0941 -6.0941 -6.0639 -6.0639 -3.1779 -3.1779 -2.5568 -2.5568 -2.3787 -2.3787 -2.2953 -2.2953 5.4066 5.4066 5.5939 5.5939 6.9256 6.9256 7.9543 7.9543 k =-0.5000 0.4337 0.1435 ( 2816 PWs) bands (ev): -15.5815 -15.5815 -15.3329 -15.3329 -6.0956 -6.0956 -6.0646 -6.0646 -3.1934 -3.1934 -2.5513 -2.5513 -2.3658 -2.3658 -2.2755 -2.2755 5.3614 5.3614 5.5432 5.5432 6.8702 6.8702 7.9074 7.9074 k =-0.5000 0.4337 0.1316 ( 2812 PWs) bands (ev): -15.5860 -15.5860 -15.3283 -15.3283 -6.0970 -6.0970 -6.0653 -6.0653 -3.2078 -3.2078 -2.5459 -2.5459 -2.3536 -2.3536 -2.2568 -2.2568 5.3192 5.3192 5.4949 5.4949 6.8182 6.8182 7.8637 7.8637 k =-0.5000 0.4337 0.1196 ( 2796 PWs) bands (ev): -15.5902 -15.5902 -15.3240 -15.3240 -6.0983 -6.0983 -6.0659 -6.0659 -3.2210 -3.2210 -2.5406 -2.5406 -2.3421 -2.3421 -2.2394 -2.2394 5.2801 5.2801 5.4496 5.4496 6.7699 6.7699 7.8235 7.8235 k =-0.5000 0.4337 0.1076 ( 2786 PWs) bands (ev): -15.5939 -15.5939 -15.3201 -15.3201 -6.0994 -6.0994 -6.0665 -6.0665 -3.2330 -3.2330 -2.5355 -2.5355 -2.3315 -2.3315 -2.2233 -2.2233 5.2444 5.2444 5.4077 5.4077 6.7255 6.7255 7.7867 7.7867 k =-0.5000 0.4337 0.0957 ( 2790 PWs) bands (ev): -15.5974 -15.5974 -15.3166 -15.3166 -6.1005 -6.1005 -6.0672 -6.0672 -3.2438 -3.2438 -2.5306 -2.5306 -2.3218 -2.3218 -2.2086 -2.2086 5.2121 5.2121 5.3693 5.3693 6.6852 6.6852 7.7536 7.7536 k =-0.5000 0.4337 0.0837 ( 2790 PWs) bands (ev): -15.6004 -15.6004 -15.3135 -15.3135 -6.1014 -6.1014 -6.0678 -6.0678 -3.2534 -3.2534 -2.5261 -2.5261 -2.3131 -2.3131 -2.1955 -2.1955 5.1834 5.1834 5.3348 5.3348 6.6492 6.6492 7.7241 7.7241 k =-0.5000 0.4337 0.0718 ( 2794 PWs) bands (ev): -15.6031 -15.6031 -15.3108 -15.3108 -6.1023 -6.1023 -6.0683 -6.0683 -3.2617 -3.2617 -2.5220 -2.5220 -2.3054 -2.3054 -2.1840 -2.1840 5.1583 5.1583 5.3044 5.3044 6.6176 6.6176 7.6984 7.6984 k =-0.5000 0.4337 0.0598 ( 2788 PWs) bands (ev): -15.6053 -15.6053 -15.3085 -15.3085 -6.1030 -6.1030 -6.0688 -6.0688 -3.2688 -3.2688 -2.5184 -2.5184 -2.2988 -2.2988 -2.1742 -2.1742 5.1369 5.1369 5.2784 5.2784 6.5907 6.5907 7.6766 7.6766 k =-0.5000 0.4337 0.0478 ( 2786 PWs) bands (ev): -15.6072 -15.6072 -15.3066 -15.3066 -6.1036 -6.1036 -6.0692 -6.0692 -3.2746 -3.2746 -2.5154 -2.5154 -2.2933 -2.2933 -2.1660 -2.1660 5.1194 5.1194 5.2569 5.2569 6.5685 6.5685 7.6586 7.6586 k =-0.5000 0.4337 0.0359 ( 2788 PWs) bands (ev): -15.6086 -15.6086 -15.3051 -15.3051 -6.1040 -6.1040 -6.0695 -6.0695 -3.2791 -3.2791 -2.5130 -2.5130 -2.2889 -2.2889 -2.1597 -2.1597 5.1057 5.1057 5.2400 5.2400 6.5511 6.5511 7.6446 7.6446 k =-0.5000 0.4337 0.0239 ( 2794 PWs) bands (ev): -15.6097 -15.6097 -15.3040 -15.3040 -6.1044 -6.1044 -6.0697 -6.0697 -3.2824 -3.2824 -2.5113 -2.5113 -2.2858 -2.2858 -2.1551 -2.1551 5.0958 5.0958 5.2278 5.2278 6.5386 6.5386 7.6346 7.6346 k =-0.5000 0.4337 0.0120 ( 2794 PWs) bands (ev): -15.6103 -15.6103 -15.3034 -15.3034 -6.1046 -6.1046 -6.0699 -6.0699 -3.2843 -3.2843 -2.5102 -2.5102 -2.2839 -2.2839 -2.1523 -2.1523 5.0900 5.0900 5.2205 5.2205 6.5311 6.5311 7.6285 7.6285 k =-0.5000 0.4337 0.0000 ( 2790 PWs) bands (ev): -15.6105 -15.6105 -15.3032 -15.3032 -6.1046 -6.1046 -6.0699 -6.0699 -3.2850 -3.2850 -2.5099 -2.5099 -2.2833 -2.2833 -2.1514 -2.1514 5.0880 5.0880 5.2181 5.2181 6.5286 6.5286 7.6265 7.6265 k = 0.0000 0.0000 0.3588 ( 2822 PWs) bands (ev): -15.6456 -15.6456 -15.6456 -15.6456 -5.9535 -5.9535 -5.9535 -5.9535 -2.3358 -2.3358 -2.3358 -2.3358 -1.7584 -1.7584 -1.7584 -1.7584 6.3285 6.3285 6.3285 6.3285 7.5657 7.5657 7.5657 7.5657 k =-0.0093 0.0080 0.3588 ( 2818 PWs) bands (ev): -15.6454 -15.6454 -15.6454 -15.6454 -5.9538 -5.9538 -5.9535 -5.9535 -2.3386 -2.3386 -2.3346 -2.3346 -1.7606 -1.7606 -1.7567 -1.7567 6.3292 6.3292 6.3300 6.3300 7.5655 7.5655 7.5663 7.5663 k =-0.0185 0.0161 0.3588 ( 2818 PWs) bands (ev): -15.6450 -15.6450 -15.6450 -15.6450 -5.9543 -5.9543 -5.9538 -5.9538 -2.3430 -2.3430 -2.3351 -2.3351 -1.7635 -1.7635 -1.7556 -1.7556 6.3319 6.3319 6.3336 6.3336 7.5658 7.5658 7.5674 7.5674 k =-0.0278 0.0241 0.3588 ( 2814 PWs) bands (ev): -15.6442 -15.6442 -15.6442 -15.6442 -5.9550 -5.9550 -5.9542 -5.9542 -2.3490 -2.3490 -2.3372 -2.3372 -1.7669 -1.7669 -1.7552 -1.7552 6.3368 6.3368 6.3392 6.3392 7.5667 7.5667 7.5690 7.5690 k =-0.0370 0.0321 0.3588 ( 2814 PWs) bands (ev): -15.6431 -15.6431 -15.6431 -15.6431 -5.9559 -5.9559 -5.9549 -5.9549 -2.3565 -2.3565 -2.3410 -2.3410 -1.7709 -1.7709 -1.7555 -1.7555 6.3435 6.3435 6.3468 6.3468 7.5682 7.5682 7.5713 7.5713 k =-0.0463 0.0402 0.3588 ( 2824 PWs) bands (ev): -15.6417 -15.6417 -15.6417 -15.6417 -5.9571 -5.9571 -5.9559 -5.9559 -2.3655 -2.3655 -2.3463 -2.3463 -1.7755 -1.7755 -1.7565 -1.7565 6.3520 6.3520 6.3561 6.3561 7.5705 7.5705 7.5745 7.5745 k =-0.0556 0.0482 0.3588 ( 2824 PWs) bands (ev): -15.6400 -15.6400 -15.6400 -15.6400 -5.9586 -5.9586 -5.9571 -5.9571 -2.3758 -2.3758 -2.3532 -2.3532 -1.7806 -1.7806 -1.7583 -1.7583 6.3621 6.3621 6.3671 6.3671 7.5740 7.5740 7.5787 7.5787 k =-0.0648 0.0562 0.3588 ( 2816 PWs) bands (ev): -15.6380 -15.6380 -15.6380 -15.6380 -5.9602 -5.9602 -5.9585 -5.9585 -2.3874 -2.3874 -2.3615 -2.3615 -1.7864 -1.7864 -1.7608 -1.7608 6.3736 6.3736 6.3793 6.3793 7.5787 7.5787 7.5843 7.5843 k =-0.0741 0.0643 0.3588 ( 2814 PWs) bands (ev): -15.6358 -15.6358 -15.6357 -15.6357 -5.9620 -5.9620 -5.9601 -5.9601 -2.4001 -2.4001 -2.3711 -2.3711 -1.7928 -1.7928 -1.7642 -1.7642 6.3860 6.3860 6.3926 6.3926 7.5850 7.5850 7.5914 7.5914 k =-0.0833 0.0723 0.3588 ( 2810 PWs) bands (ev): -15.6332 -15.6332 -15.6331 -15.6331 -5.9640 -5.9640 -5.9619 -5.9619 -2.4140 -2.4140 -2.3821 -2.3821 -1.7998 -1.7998 -1.7684 -1.7684 6.3993 6.3993 6.4067 6.4067 7.5932 7.5932 7.6004 7.6004 k =-0.0926 0.0803 0.3588 ( 2806 PWs) bands (ev): -15.6304 -15.6304 -15.6303 -15.6303 -5.9663 -5.9663 -5.9639 -5.9639 -2.4288 -2.4288 -2.3942 -2.3942 -1.8076 -1.8076 -1.7735 -1.7735 6.4129 6.4129 6.4211 6.4211 7.6036 7.6036 7.6115 7.6115 k =-0.1019 0.0884 0.3588 ( 2814 PWs) bands (ev): -15.6273 -15.6273 -15.6272 -15.6272 -5.9687 -5.9687 -5.9661 -5.9661 -2.4445 -2.4445 -2.4074 -2.4074 -1.8160 -1.8160 -1.7795 -1.7795 6.4266 6.4266 6.4356 6.4356 7.6164 7.6164 7.6251 7.6251 k =-0.1111 0.0964 0.3588 ( 2810 PWs) bands (ev): -15.6239 -15.6239 -15.6238 -15.6238 -5.9712 -5.9712 -5.9684 -5.9684 -2.4610 -2.4610 -2.4216 -2.4216 -1.8252 -1.8252 -1.7865 -1.7865 6.4401 6.4401 6.4499 6.4499 7.6319 7.6319 7.6413 7.6413 k =-0.1204 0.1044 0.3588 ( 2812 PWs) bands (ev): -15.6203 -15.6203 -15.6202 -15.6202 -5.9740 -5.9740 -5.9709 -5.9709 -2.4781 -2.4781 -2.4366 -2.4366 -1.8351 -1.8351 -1.7944 -1.7944 6.4530 6.4530 6.4634 6.4634 7.6504 7.6504 7.6604 7.6604 k =-0.1296 0.1124 0.3588 ( 2808 PWs) bands (ev): -15.6165 -15.6165 -15.6164 -15.6164 -5.9768 -5.9768 -5.9736 -5.9736 -2.4957 -2.4957 -2.4524 -2.4524 -1.8458 -1.8458 -1.8032 -1.8032 6.4650 6.4650 6.4761 6.4761 7.6719 7.6719 7.6826 7.6826 k =-0.1389 0.1205 0.3588 ( 2802 PWs) bands (ev): -15.6125 -15.6125 -15.6124 -15.6124 -5.9798 -5.9798 -5.9764 -5.9764 -2.5138 -2.5138 -2.4687 -2.4687 -1.8573 -1.8573 -1.8131 -1.8131 6.4758 6.4758 6.4875 6.4875 7.6967 7.6967 7.7080 7.7080 k =-0.1481 0.1285 0.3588 ( 2814 PWs) bands (ev): -15.6082 -15.6082 -15.6081 -15.6081 -5.9829 -5.9829 -5.9793 -5.9793 -2.5322 -2.5322 -2.4855 -2.4855 -1.8696 -1.8696 -1.8239 -1.8239 6.4852 6.4852 6.4974 6.4974 7.7248 7.7248 7.7365 7.7365 k =-0.1574 0.1365 0.3588 ( 2818 PWs) bands (ev): -15.6038 -15.6038 -15.6037 -15.6037 -5.9861 -5.9861 -5.9824 -5.9824 -2.5508 -2.5508 -2.5027 -2.5027 -1.8827 -1.8827 -1.8357 -1.8357 6.4931 6.4931 6.5056 6.5056 7.7560 7.7560 7.7681 7.7681 k =-0.1667 0.1446 0.3588 ( 2818 PWs) bands (ev): -15.5992 -15.5992 -15.5991 -15.5991 -5.9893 -5.9893 -5.9855 -5.9855 -2.5695 -2.5695 -2.5202 -2.5202 -1.8966 -1.8966 -1.8485 -1.8485 6.4992 6.4992 6.5122 6.5122 7.7904 7.7904 7.8028 7.8028 k =-0.1759 0.1526 0.3588 ( 2818 PWs) bands (ev): -15.5944 -15.5944 -15.5943 -15.5943 -5.9927 -5.9927 -5.9887 -5.9887 -2.5882 -2.5882 -2.5378 -2.5378 -1.9114 -1.9114 -1.8622 -1.8622 6.5036 6.5036 6.5168 6.5168 7.8276 7.8276 7.8403 7.8403 k =-0.1852 0.1606 0.3588 ( 2818 PWs) bands (ev): -15.5895 -15.5895 -15.5893 -15.5893 -5.9961 -5.9961 -5.9919 -5.9919 -2.6068 -2.6068 -2.5554 -2.5554 -1.9269 -1.9269 -1.8768 -1.8768 6.5063 6.5063 6.5196 6.5196 7.8675 7.8675 7.8804 7.8804 k =-0.1944 0.1687 0.3588 ( 2806 PWs) bands (ev): -15.5844 -15.5844 -15.5843 -15.5843 -5.9994 -5.9994 -5.9952 -5.9952 -2.6252 -2.6252 -2.5729 -2.5729 -1.9433 -1.9433 -1.8924 -1.8924 6.5072 6.5072 6.5206 6.5206 7.9097 7.9097 7.9227 7.9227 k =-0.2037 0.1767 0.3588 ( 2810 PWs) bands (ev): -15.5793 -15.5793 -15.5791 -15.5791 -6.0029 -6.0029 -5.9986 -5.9986 -2.6434 -2.6434 -2.5903 -2.5903 -1.9605 -1.9605 -1.9088 -1.9088 6.5064 6.5064 6.5198 6.5198 7.9538 7.9538 7.9668 7.9668 k =-0.2130 0.1847 0.3588 ( 2810 PWs) bands (ev): -15.5740 -15.5740 -15.5738 -15.5738 -6.0063 -6.0063 -6.0019 -6.0019 -2.6612 -2.6612 -2.6074 -2.6074 -1.9784 -1.9784 -1.9262 -1.9262 6.5039 6.5039 6.5173 6.5173 7.9995 7.9995 8.0124 8.0124 k =-0.2222 0.1928 0.3588 ( 2818 PWs) bands (ev): -15.5687 -15.5687 -15.5685 -15.5685 -6.0098 -6.0098 -6.0053 -6.0053 -2.6785 -2.6785 -2.6242 -2.6242 -1.9971 -1.9971 -1.9443 -1.9443 6.5000 6.5000 6.5133 6.5133 8.0462 8.0462 8.0589 8.0589 k =-0.2315 0.2008 0.3588 ( 2818 PWs) bands (ev): -15.5633 -15.5633 -15.5631 -15.5631 -6.0132 -6.0132 -6.0086 -6.0086 -2.6953 -2.6953 -2.6404 -2.6404 -2.0165 -2.0165 -1.9633 -1.9633 6.4946 6.4946 6.5077 6.5077 8.0935 8.0935 8.1061 8.1061 k =-0.2407 0.2088 0.3588 ( 2822 PWs) bands (ev): -15.5578 -15.5578 -15.5577 -15.5577 -6.0166 -6.0166 -6.0120 -6.0120 -2.7115 -2.7115 -2.6562 -2.6562 -2.0366 -2.0366 -1.9830 -1.9830 6.4879 6.4879 6.5008 6.5008 8.1409 8.1409 8.1532 8.1532 k =-0.2500 0.2169 0.3588 ( 2824 PWs) bands (ev): -15.5524 -15.5524 -15.5522 -15.5522 -6.0199 -6.0199 -6.0153 -6.0153 -2.7270 -2.7270 -2.6713 -2.6713 -2.0573 -2.0573 -2.0034 -2.0034 6.4800 6.4800 6.4927 6.4927 8.1880 8.1880 8.1998 8.1998 k =-0.2593 0.2249 0.3588 ( 2816 PWs) bands (ev): -15.5469 -15.5469 -15.5468 -15.5468 -6.0231 -6.0231 -6.0185 -6.0185 -2.7417 -2.7417 -2.6857 -2.6857 -2.0786 -2.0786 -2.0245 -2.0245 6.4711 6.4711 6.4835 6.4835 8.2341 8.2341 8.2454 8.2454 k =-0.2685 0.2329 0.3588 ( 2820 PWs) bands (ev): -15.5415 -15.5415 -15.5413 -15.5413 -6.0263 -6.0263 -6.0217 -6.0217 -2.7556 -2.7556 -2.6994 -2.6994 -2.1005 -2.1005 -2.0462 -2.0462 6.4612 6.4612 6.4733 6.4733 8.2785 8.2785 8.2891 8.2891 k =-0.2778 0.2410 0.3588 ( 2820 PWs) bands (ev): -15.5361 -15.5361 -15.5359 -15.5359 -6.0294 -6.0294 -6.0248 -6.0248 -2.7686 -2.7686 -2.7123 -2.7123 -2.1229 -2.1229 -2.0684 -2.0684 6.4504 6.4504 6.4622 6.4622 8.3203 8.3203 8.3300 8.3300 k =-0.2870 0.2490 0.3588 ( 2816 PWs) bands (ev): -15.5307 -15.5307 -15.5306 -15.5306 -6.0324 -6.0324 -6.0279 -6.0279 -2.7807 -2.7807 -2.7242 -2.7242 -2.1458 -2.1458 -2.0912 -2.0912 6.4390 6.4390 6.4503 6.4503 8.3581 8.3581 8.3666 8.3666 k =-0.2963 0.2570 0.3588 ( 2812 PWs) bands (ev): -15.5254 -15.5254 -15.5253 -15.5253 -6.0354 -6.0354 -6.0308 -6.0308 -2.7918 -2.7918 -2.7353 -2.7353 -2.1690 -2.1690 -2.1144 -2.1144 6.4269 6.4269 6.4379 6.4379 8.3897 8.3897 8.3968 8.3968 k =-0.3056 0.2651 0.3588 ( 2806 PWs) bands (ev): -15.5202 -15.5202 -15.5201 -15.5201 -6.0382 -6.0382 -6.0337 -6.0337 -2.8019 -2.8019 -2.7453 -2.7453 -2.1926 -2.1926 -2.1380 -2.1380 6.4143 6.4143 6.4249 6.4249 8.4118 8.4118 8.4175 8.4175 k =-0.3148 0.2731 0.3588 ( 2814 PWs) bands (ev): -15.5151 -15.5151 -15.5150 -15.5150 -6.0409 -6.0409 -6.0365 -6.0365 -2.8109 -2.8109 -2.7544 -2.7544 -2.2165 -2.2165 -2.1619 -2.1619 6.4013 6.4013 6.4114 6.4114 8.4208 8.4208 8.4259 8.4259 k =-0.3241 0.2811 0.3588 ( 2814 PWs) bands (ev): -15.5101 -15.5101 -15.5100 -15.5100 -6.0434 -6.0434 -6.0391 -6.0391 -2.8187 -2.8187 -2.7624 -2.7624 -2.2405 -2.2405 -2.1860 -2.1860 6.3880 6.3880 6.3977 6.3977 8.4162 8.4162 8.4213 8.4213 k =-0.3333 0.2892 0.3588 ( 2820 PWs) bands (ev): -15.5053 -15.5053 -15.5052 -15.5052 -6.0459 -6.0459 -6.0417 -6.0417 -2.8255 -2.8255 -2.7693 -2.7693 -2.2647 -2.2647 -2.2103 -2.2103 6.3746 6.3746 6.3838 6.3838 8.4013 8.4013 8.4063 8.4064 k =-0.3426 0.2972 0.3588 ( 2812 PWs) bands (ev): -15.5006 -15.5006 -15.5005 -15.5005 -6.0482 -6.0482 -6.0442 -6.0442 -2.8310 -2.8310 -2.7751 -2.7751 -2.2889 -2.2889 -2.2348 -2.2348 6.3611 6.3611 6.3698 6.3698 8.3805 8.3805 8.3853 8.3853 k =-0.3519 0.3052 0.3588 ( 2816 PWs) bands (ev): -15.4961 -15.4961 -15.4960 -15.4960 -6.0504 -6.0504 -6.0465 -6.0465 -2.8354 -2.8354 -2.7798 -2.7798 -2.3130 -2.3130 -2.2592 -2.2592 6.3476 6.3476 6.3559 6.3559 8.3570 8.3570 8.3614 8.3614 k =-0.3611 0.3133 0.3588 ( 2820 PWs) bands (ev): -15.4918 -15.4918 -15.4917 -15.4917 -6.0525 -6.0525 -6.0487 -6.0487 -2.8386 -2.8386 -2.7834 -2.7834 -2.3370 -2.3370 -2.2836 -2.2836 6.3344 6.3344 6.3421 6.3421 8.3328 8.3328 8.3368 8.3368 k =-0.3704 0.3213 0.3588 ( 2834 PWs) bands (ev): -15.4877 -15.4877 -15.4876 -15.4876 -6.0544 -6.0544 -6.0508 -6.0508 -2.8406 -2.8406 -2.7860 -2.7860 -2.3608 -2.3608 -2.3079 -2.3079 6.3213 6.3213 6.3286 6.3286 8.3089 8.3089 8.3126 8.3126 k =-0.3796 0.3293 0.3588 ( 2834 PWs) bands (ev): -15.4838 -15.4838 -15.4837 -15.4837 -6.0561 -6.0561 -6.0528 -6.0528 -2.8415 -2.8415 -2.7875 -2.7875 -2.3842 -2.3842 -2.3319 -2.3319 6.3087 6.3087 6.3155 6.3155 8.2861 8.2861 8.2895 8.2895 k =-0.3889 0.3373 0.3588 ( 2830 PWs) bands (ev): -15.4801 -15.4801 -15.4800 -15.4800 -6.0577 -6.0577 -6.0546 -6.0546 -2.8411 -2.8411 -2.7879 -2.7879 -2.4071 -2.4071 -2.3555 -2.3555 6.2966 6.2966 6.3028 6.3028 8.2647 8.2647 8.2678 8.2678 k =-0.3981 0.3454 0.3588 ( 2838 PWs) bands (ev): -15.4767 -15.4767 -15.4766 -15.4766 -6.0592 -6.0592 -6.0563 -6.0563 -2.8396 -2.8396 -2.7875 -2.7875 -2.4294 -2.4294 -2.3788 -2.3788 6.2850 6.2850 6.2907 6.2907 8.2448 8.2448 8.2476 8.2476 k =-0.4074 0.3534 0.3588 ( 2834 PWs) bands (ev): -15.4735 -15.4735 -15.4734 -15.4734 -6.0606 -6.0606 -6.0578 -6.0578 -2.8370 -2.8370 -2.7861 -2.7861 -2.4510 -2.4510 -2.4014 -2.4014 6.2741 6.2741 6.2793 6.2793 8.2267 8.2267 8.2292 8.2292 k =-0.4167 0.3614 0.3588 ( 2826 PWs) bands (ev): -15.4706 -15.4706 -15.4705 -15.4705 -6.0617 -6.0617 -6.0592 -6.0592 -2.8334 -2.8334 -2.7841 -2.7841 -2.4715 -2.4715 -2.4235 -2.4235 6.2640 6.2640 6.2687 6.2687 8.2103 8.2103 8.2125 8.2125 k =-0.4259 0.3695 0.3588 ( 2824 PWs) bands (ev): -15.4680 -15.4680 -15.4679 -15.4679 -6.0628 -6.0628 -6.0605 -6.0605 -2.8287 -2.8287 -2.7815 -2.7815 -2.4908 -2.4908 -2.4447 -2.4447 6.2548 6.2548 6.2590 6.2590 8.1956 8.1956 8.1976 8.1976 k =-0.4352 0.3775 0.3588 ( 2824 PWs) bands (ev): -15.4657 -15.4657 -15.4656 -15.4656 -6.0637 -6.0637 -6.0617 -6.0617 -2.8233 -2.8233 -2.7785 -2.7785 -2.5087 -2.5087 -2.4649 -2.4649 6.2465 6.2465 6.2501 6.2501 8.1827 8.1827 8.1845 8.1845 k =-0.4444 0.3855 0.3588 ( 2820 PWs) bands (ev): -15.4636 -15.4636 -15.4635 -15.4635 -6.0644 -6.0644 -6.0627 -6.0627 -2.8170 -2.8170 -2.7755 -2.7755 -2.5247 -2.5247 -2.4840 -2.4840 6.2392 6.2392 6.2423 6.2423 8.1716 8.1716 8.1731 8.1731 k =-0.4537 0.3936 0.3588 ( 2816 PWs) bands (ev): -15.4619 -15.4619 -15.4618 -15.4618 -6.0650 -6.0650 -6.0636 -6.0636 -2.8102 -2.8102 -2.7728 -2.7728 -2.5385 -2.5385 -2.5018 -2.5018 6.2329 6.2329 6.2355 6.2355 8.1623 8.1623 8.1635 8.1635 k =-0.4630 0.4016 0.3588 ( 2816 PWs) bands (ev): -15.4604 -15.4604 -15.4604 -15.4604 -6.0655 -6.0655 -6.0644 -6.0644 -2.8030 -2.8030 -2.7708 -2.7708 -2.5496 -2.5496 -2.5180 -2.5180 6.2278 6.2278 6.2298 6.2298 8.1547 8.1547 8.1557 8.1557 k =-0.4722 0.4096 0.3588 ( 2808 PWs) bands (ev): -15.4593 -15.4593 -15.4593 -15.4593 -6.0658 -6.0658 -6.0650 -6.0650 -2.7957 -2.7957 -2.7699 -2.7699 -2.5577 -2.5577 -2.5323 -2.5323 6.2238 6.2238 6.2253 6.2253 8.1489 8.1489 8.1496 8.1496 k =-0.4815 0.4177 0.3588 ( 2808 PWs) bands (ev): -15.4585 -15.4585 -15.4585 -15.4585 -6.0660 -6.0660 -6.0654 -6.0654 -2.7886 -2.7886 -2.7706 -2.7706 -2.5622 -2.5622 -2.5444 -2.5444 6.2210 6.2210 6.2220 6.2220 8.1447 8.1447 8.1452 8.1452 k =-0.4907 0.4257 0.3588 ( 2812 PWs) bands (ev): -15.4580 -15.4580 -15.4580 -15.4580 -6.0661 -6.0661 -6.0658 -6.0658 -2.7822 -2.7822 -2.7729 -2.7729 -2.5630 -2.5630 -2.5538 -2.5538 6.2194 6.2194 6.2199 6.2199 8.1423 8.1423 8.1425 8.1425 k =-0.5000 0.4337 0.3588 ( 2808 PWs) bands (ev): -15.4578 -15.4578 -15.4578 -15.4578 -6.0660 -6.0660 -6.0660 -6.0660 -2.7768 -2.7768 -2.7768 -2.7768 -2.5601 -2.5601 -2.5601 -2.5601 6.2190 6.2190 6.2190 6.2190 8.1416 8.1416 8.1416 8.1416 Writing output data file HCl.save init_run : 0.52s CPU 0.31s WALL ( 1 calls) electrons : 154.83s CPU 82.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.14s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 154.81s CPU 82.33s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 1 calls) v_h : 0.06s CPU 0.03s WALL ( 1 calls) v_xc : 0.04s CPU 0.02s WALL ( 1 calls) newd : 0.12s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 438 calls) cegterg : 142.57s CPU 74.72s WALL ( 466 calls) Called by sum_band: Called by *egterg: h_psi : 64.19s CPU 34.76s WALL ( 8451 calls) s_psi : 3.96s CPU 2.03s WALL ( 8451 calls) g_psi : 0.20s CPU 0.10s WALL ( 7547 calls) cdiaghg : 69.42s CPU 35.62s WALL ( 7985 calls) cegterg:over : 4.65s CPU 2.39s WALL ( 7547 calls) cegterg:upda : 3.78s CPU 1.91s WALL ( 7547 calls) cegterg:last : 1.94s CPU 1.01s WALL ( 1359 calls) cdiaghg:chol : 3.18s CPU 1.76s WALL ( 7985 calls) cdiaghg:inve : 1.09s CPU 0.51s WALL ( 7985 calls) cdiaghg:para : 4.04s CPU 2.18s WALL ( 15970 calls) Called by h_psi: h_psi:vloc : 55.78s CPU 30.26s WALL ( 8451 calls) h_psi:vnl : 8.30s CPU 4.43s WALL ( 8451 calls) add_vuspsi : 5.05s CPU 2.64s WALL ( 8451 calls) General routines calbec : 3.18s CPU 1.76s WALL ( 8451 calls) fft : 0.05s CPU 0.02s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 51.73s CPU 28.19s WALL ( 435820 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.72s CPU 0.59s WALL ( 876 calls) Parallel routines fft_scatter : 32.59s CPU 17.58s WALL ( 435843 calls) PWSCF : 2m44.68s CPU 1m45.99s WALL This run was terminated on: 15:43:41 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=