Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 9: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./LaS.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 8 1941 1941 304 Max 31 31 9 1954 1954 313 Sum 953 953 281 62363 62363 9901 bravais-lattice index = 14 lattice parameter (alat) = 7.7409 a.u. unit-cell volume = 1305.1097 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.740873 celldm(2)= 1.000000 celldm(3)= 2.813763 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.006905 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.006905 0.999976 0.000000 ) a(3) = ( 0.000000 0.000000 2.813763 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.006905 -0.000000 ) b(2) = ( 0.000000 1.000024 -0.000000 ) b(3) = ( 0.000000 0.000000 0.355396 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 PseudoPot. # 2 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) La 3.00 138.90550 La( 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5034524 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4999881 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 368 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0090286 0.0090911 -0.0000000), wk = 0.0027174 k( 3) = ( 0.0180571 0.0181823 -0.0000000), wk = 0.0027174 k( 4) = ( 0.0270857 0.0272734 -0.0000000), wk = 0.0027174 k( 5) = ( 0.0361143 0.0363645 -0.0000000), wk = 0.0027174 k( 6) = ( 0.0451428 0.0454556 -0.0000000), wk = 0.0027174 k( 7) = ( 0.0541714 0.0545468 -0.0000000), wk = 0.0027174 k( 8) = ( 0.0632000 0.0636379 -0.0000000), wk = 0.0027174 k( 9) = ( 0.0722286 0.0727290 -0.0000000), wk = 0.0027174 k( 10) = ( 0.0812571 0.0818201 -0.0000000), wk = 0.0027174 k( 11) = ( 0.0902857 0.0909113 -0.0000000), wk = 0.0027174 k( 12) = ( 0.0993143 0.1000024 -0.0000000), wk = 0.0027174 k( 13) = ( 0.1083428 0.1090935 -0.0000000), wk = 0.0027174 k( 14) = ( 0.1173714 0.1181846 -0.0000000), wk = 0.0027174 k( 15) = ( 0.1264000 0.1272758 -0.0000000), wk = 0.0027174 k( 16) = ( 0.1354285 0.1363669 -0.0000000), wk = 0.0027174 k( 17) = ( 0.1444571 0.1454580 -0.0000000), wk = 0.0027174 k( 18) = ( 0.1534857 0.1545491 -0.0000000), wk = 0.0027174 k( 19) = ( 0.1625142 0.1636403 -0.0000000), wk = 0.0027174 k( 20) = ( 0.1715428 0.1727314 -0.0000000), wk = 0.0027174 k( 21) = ( 0.1805714 0.1818225 -0.0000000), wk = 0.0027174 k( 22) = ( 0.1895999 0.1909136 -0.0000000), wk = 0.0027174 k( 23) = ( 0.1986285 0.2000048 -0.0000000), wk = 0.0027174 k( 24) = ( 0.2076571 0.2090959 -0.0000000), wk = 0.0027174 k( 25) = ( 0.2166857 0.2181870 -0.0000000), wk = 0.0027174 k( 26) = ( 0.2257142 0.2272782 -0.0000000), wk = 0.0027174 k( 27) = ( 0.2347428 0.2363693 -0.0000000), wk = 0.0027174 k( 28) = ( 0.2437713 0.2454604 -0.0000000), wk = 0.0027174 k( 29) = ( 0.2527999 0.2545515 -0.0000000), wk = 0.0027174 k( 30) = ( 0.2618285 0.2636426 -0.0000000), wk = 0.0027174 k( 31) = ( 0.2708571 0.2727338 -0.0000000), wk = 0.0027174 k( 32) = ( 0.2798856 0.2818249 -0.0000000), wk = 0.0027174 k( 33) = ( 0.2889142 0.2909160 -0.0000000), wk = 0.0027174 k( 34) = ( 0.2979428 0.3000071 -0.0000000), wk = 0.0027174 k( 35) = ( 0.3069713 0.3090983 -0.0000000), wk = 0.0027174 k( 36) = ( 0.3159999 0.3181894 -0.0000000), wk = 0.0027174 k( 37) = ( 0.3250285 0.3272805 -0.0000000), wk = 0.0027174 k( 38) = ( 0.3340570 0.3363717 -0.0000000), wk = 0.0027174 k( 39) = ( 0.3430856 0.3454628 -0.0000000), wk = 0.0027174 k( 40) = ( 0.3521142 0.3545539 -0.0000000), wk = 0.0027174 k( 41) = ( 0.3611427 0.3636450 -0.0000000), wk = 0.0027174 k( 42) = ( 0.3701713 0.3727362 -0.0000000), wk = 0.0027174 k( 43) = ( 0.3791999 0.3818273 -0.0000000), wk = 0.0027174 k( 44) = ( 0.3882285 0.3909184 -0.0000000), wk = 0.0027174 k( 45) = ( 0.3972570 0.4000095 -0.0000000), wk = 0.0027174 k( 46) = ( 0.4062856 0.4091007 -0.0000000), wk = 0.0027174 k( 47) = ( 0.4153142 0.4181918 -0.0000000), wk = 0.0027174 k( 48) = ( 0.4243427 0.4272829 -0.0000000), wk = 0.0027174 k( 49) = ( 0.4333713 0.4363740 -0.0000000), wk = 0.0027174 k( 50) = ( 0.4423999 0.4454652 -0.0000000), wk = 0.0027174 k( 51) = ( 0.4514284 0.4545563 -0.0000000), wk = 0.0027174 k( 52) = ( 0.4604570 0.4636474 -0.0000000), wk = 0.0027174 k( 53) = ( 0.4694856 0.4727385 -0.0000000), wk = 0.0027174 k( 54) = ( 0.4785141 0.4818297 -0.0000000), wk = 0.0027174 k( 55) = ( 0.4875427 0.4909208 -0.0000000), wk = 0.0027174 k( 56) = ( 0.4965713 0.5000119 -0.0000000), wk = 0.0027174 k( 57) = ( 0.4965713 0.5000119 -0.0000000), wk = 0.0027174 k( 58) = ( 0.4838387 0.5000119 -0.0000000), wk = 0.0027174 k( 59) = ( 0.4711061 0.5000119 -0.0000000), wk = 0.0027174 k( 60) = ( 0.4583735 0.5000119 -0.0000000), wk = 0.0027174 k( 61) = ( 0.4456409 0.5000119 -0.0000000), wk = 0.0027174 k( 62) = ( 0.4329083 0.5000119 -0.0000000), wk = 0.0027174 k( 63) = ( 0.4201757 0.5000119 -0.0000000), wk = 0.0027174 k( 64) = ( 0.4074431 0.5000119 -0.0000000), wk = 0.0027174 k( 65) = ( 0.3947105 0.5000119 -0.0000000), wk = 0.0027174 k( 66) = ( 0.3819779 0.5000119 -0.0000000), wk = 0.0027174 k( 67) = ( 0.3692453 0.5000119 -0.0000000), wk = 0.0027174 k( 68) = ( 0.3565127 0.5000119 -0.0000000), wk = 0.0027174 k( 69) = ( 0.3437801 0.5000119 -0.0000000), wk = 0.0027174 k( 70) = ( 0.3310475 0.5000119 -0.0000000), wk = 0.0027174 k( 71) = ( 0.3183149 0.5000119 -0.0000000), wk = 0.0027174 k( 72) = ( 0.3055823 0.5000119 -0.0000000), wk = 0.0027174 k( 73) = ( 0.2928497 0.5000119 -0.0000000), wk = 0.0027174 k( 74) = ( 0.2801171 0.5000119 -0.0000000), wk = 0.0027174 k( 75) = ( 0.2673845 0.5000119 -0.0000000), wk = 0.0027174 k( 76) = ( 0.2546519 0.5000119 -0.0000000), wk = 0.0027174 k( 77) = ( 0.2419193 0.5000119 -0.0000000), wk = 0.0027174 k( 78) = ( 0.2291867 0.5000119 -0.0000000), wk = 0.0027174 k( 79) = ( 0.2164541 0.5000119 -0.0000000), wk = 0.0027174 k( 80) = ( 0.2037216 0.5000119 -0.0000000), wk = 0.0027174 k( 81) = ( 0.1909889 0.5000119 -0.0000000), wk = 0.0027174 k( 82) = ( 0.1782564 0.5000119 -0.0000000), wk = 0.0027174 k( 83) = ( 0.1655238 0.5000119 -0.0000000), wk = 0.0027174 k( 84) = ( 0.1527912 0.5000119 -0.0000000), wk = 0.0027174 k( 85) = ( 0.1400586 0.5000119 -0.0000000), wk = 0.0027174 k( 86) = ( 0.1273260 0.5000119 -0.0000000), wk = 0.0027174 k( 87) = ( 0.1145934 0.5000119 -0.0000000), wk = 0.0027174 k( 88) = ( 0.1018608 0.5000119 -0.0000000), wk = 0.0027174 k( 89) = ( 0.0891282 0.5000119 -0.0000000), wk = 0.0027174 k( 90) = ( 0.0763956 0.5000119 -0.0000000), wk = 0.0027174 k( 91) = ( 0.0636630 0.5000119 -0.0000000), wk = 0.0027174 k( 92) = ( 0.0509304 0.5000119 -0.0000000), wk = 0.0027174 k( 93) = ( 0.0381978 0.5000119 -0.0000000), wk = 0.0027174 k( 94) = ( 0.0254652 0.5000119 -0.0000000), wk = 0.0027174 k( 95) = ( 0.0127326 0.5000119 -0.0000000), wk = 0.0027174 k( 96) = ( 0.0000000 0.5000119 -0.0000000), wk = 0.0027174 k( 97) = ( 0.0000000 0.5000119 -0.0000000), wk = 0.0027174 k( 98) = ( 0.0000000 0.5000119 0.0126927), wk = 0.0027174 k( 99) = ( 0.0000000 0.5000119 0.0253854), wk = 0.0027174 k( 100) = ( 0.0000000 0.5000119 0.0380781), wk = 0.0027174 k( 101) = ( 0.0000000 0.5000119 0.0507709), wk = 0.0027174 k( 102) = ( 0.0000000 0.5000119 0.0634636), wk = 0.0027174 k( 103) = ( 0.0000000 0.5000119 0.0761563), wk = 0.0027174 k( 104) = ( 0.0000000 0.5000119 0.0888490), wk = 0.0027174 k( 105) = ( 0.0000000 0.5000119 0.1015417), wk = 0.0027174 k( 106) = ( 0.0000000 0.5000119 0.1142344), wk = 0.0027174 k( 107) = ( 0.0000000 0.5000119 0.1269271), wk = 0.0027174 k( 108) = ( 0.0000000 0.5000119 0.1396198), wk = 0.0027174 k( 109) = ( 0.0000000 0.5000119 0.1523126), wk = 0.0027174 k( 110) = ( 0.0000000 0.5000119 0.1650053), wk = 0.0027174 k( 111) = ( 0.0000000 0.5000119 0.1776980), wk = 0.0027174 k( 112) = ( 0.0000000 0.5000119 0.1776980), wk = 0.0027174 k( 113) = ( 0.0127326 0.5000119 0.1776980), wk = 0.0027174 k( 114) = ( 0.0254652 0.5000119 0.1776980), wk = 0.0027174 k( 115) = ( 0.0381978 0.5000119 0.1776980), wk = 0.0027174 k( 116) = ( 0.0509304 0.5000119 0.1776980), wk = 0.0027174 k( 117) = ( 0.0636630 0.5000119 0.1776980), wk = 0.0027174 k( 118) = ( 0.0763956 0.5000119 0.1776980), wk = 0.0027174 k( 119) = ( 0.0891282 0.5000119 0.1776980), wk = 0.0027174 k( 120) = ( 0.1018608 0.5000119 0.1776980), wk = 0.0027174 k( 121) = ( 0.1145934 0.5000119 0.1776980), wk = 0.0027174 k( 122) = ( 0.1273260 0.5000119 0.1776980), wk = 0.0027174 k( 123) = ( 0.1400586 0.5000119 0.1776980), wk = 0.0027174 k( 124) = ( 0.1527912 0.5000119 0.1776980), wk = 0.0027174 k( 125) = ( 0.1655238 0.5000119 0.1776980), wk = 0.0027174 k( 126) = ( 0.1782564 0.5000119 0.1776980), wk = 0.0027174 k( 127) = ( 0.1909889 0.5000119 0.1776980), wk = 0.0027174 k( 128) = ( 0.2037216 0.5000119 0.1776980), wk = 0.0027174 k( 129) = ( 0.2164541 0.5000119 0.1776980), wk = 0.0027174 k( 130) = ( 0.2291867 0.5000119 0.1776980), wk = 0.0027174 k( 131) = ( 0.2419193 0.5000119 0.1776980), wk = 0.0027174 k( 132) = ( 0.2546519 0.5000119 0.1776980), wk = 0.0027174 k( 133) = ( 0.2673845 0.5000119 0.1776980), wk = 0.0027174 k( 134) = ( 0.2801171 0.5000119 0.1776980), wk = 0.0027174 k( 135) = ( 0.2928497 0.5000119 0.1776980), wk = 0.0027174 k( 136) = ( 0.3055823 0.5000119 0.1776980), wk = 0.0027174 k( 137) = ( 0.3183149 0.5000119 0.1776980), wk = 0.0027174 k( 138) = ( 0.3310475 0.5000119 0.1776980), wk = 0.0027174 k( 139) = ( 0.3437801 0.5000119 0.1776980), wk = 0.0027174 k( 140) = ( 0.3565127 0.5000119 0.1776980), wk = 0.0027174 k( 141) = ( 0.3692453 0.5000119 0.1776980), wk = 0.0027174 k( 142) = ( 0.3819779 0.5000119 0.1776980), wk = 0.0027174 k( 143) = ( 0.3947105 0.5000119 0.1776980), wk = 0.0027174 k( 144) = ( 0.4074431 0.5000119 0.1776980), wk = 0.0027174 k( 145) = ( 0.4201757 0.5000119 0.1776980), wk = 0.0027174 k( 146) = ( 0.4329083 0.5000119 0.1776980), wk = 0.0027174 k( 147) = ( 0.4456409 0.5000119 0.1776980), wk = 0.0027174 k( 148) = ( 0.4583735 0.5000119 0.1776980), wk = 0.0027174 k( 149) = ( 0.4711061 0.5000119 0.1776980), wk = 0.0027174 k( 150) = ( 0.4838387 0.5000119 0.1776980), wk = 0.0027174 k( 151) = ( 0.4965713 0.5000119 0.1776980), wk = 0.0027174 k( 152) = ( 0.4965713 0.5000119 0.1776980), wk = 0.0027174 k( 153) = ( 0.4875427 0.4909208 0.1776980), wk = 0.0027174 k( 154) = ( 0.4785141 0.4818297 0.1776980), wk = 0.0027174 k( 155) = ( 0.4694856 0.4727385 0.1776980), wk = 0.0027174 k( 156) = ( 0.4604570 0.4636474 0.1776980), wk = 0.0027174 k( 157) = ( 0.4514284 0.4545563 0.1776980), wk = 0.0027174 k( 158) = ( 0.4423999 0.4454652 0.1776980), wk = 0.0027174 k( 159) = ( 0.4333713 0.4363740 0.1776980), wk = 0.0027174 k( 160) = ( 0.4243427 0.4272829 0.1776980), wk = 0.0027174 k( 161) = ( 0.4153142 0.4181918 0.1776980), wk = 0.0027174 k( 162) = ( 0.4062856 0.4091007 0.1776980), wk = 0.0027174 k( 163) = ( 0.3972570 0.4000095 0.1776980), wk = 0.0027174 k( 164) = ( 0.3882285 0.3909184 0.1776980), wk = 0.0027174 k( 165) = ( 0.3791999 0.3818273 0.1776980), wk = 0.0027174 k( 166) = ( 0.3701713 0.3727362 0.1776980), wk = 0.0027174 k( 167) = ( 0.3611427 0.3636450 0.1776980), wk = 0.0027174 k( 168) = ( 0.3521142 0.3545539 0.1776980), wk = 0.0027174 k( 169) = ( 0.3430856 0.3454628 0.1776980), wk = 0.0027174 k( 170) = ( 0.3340570 0.3363717 0.1776980), wk = 0.0027174 k( 171) = ( 0.3250285 0.3272805 0.1776980), wk = 0.0027174 k( 172) = ( 0.3159999 0.3181894 0.1776980), wk = 0.0027174 k( 173) = ( 0.3069713 0.3090983 0.1776980), wk = 0.0027174 k( 174) = ( 0.2979428 0.3000071 0.1776980), wk = 0.0027174 k( 175) = ( 0.2889142 0.2909160 0.1776980), wk = 0.0027174 k( 176) = ( 0.2798856 0.2818249 0.1776980), wk = 0.0027174 k( 177) = ( 0.2708571 0.2727338 0.1776980), wk = 0.0027174 k( 178) = ( 0.2618285 0.2636426 0.1776980), wk = 0.0027174 k( 179) = ( 0.2527999 0.2545515 0.1776980), wk = 0.0027174 k( 180) = ( 0.2437713 0.2454604 0.1776980), wk = 0.0027174 k( 181) = ( 0.2347428 0.2363693 0.1776980), wk = 0.0027174 k( 182) = ( 0.2257142 0.2272782 0.1776980), wk = 0.0027174 k( 183) = ( 0.2166857 0.2181870 0.1776980), wk = 0.0027174 k( 184) = ( 0.2076571 0.2090959 0.1776980), wk = 0.0027174 k( 185) = ( 0.1986285 0.2000048 0.1776980), wk = 0.0027174 k( 186) = ( 0.1895999 0.1909136 0.1776980), wk = 0.0027174 k( 187) = ( 0.1805714 0.1818225 0.1776980), wk = 0.0027174 k( 188) = ( 0.1715428 0.1727314 0.1776980), wk = 0.0027174 k( 189) = ( 0.1625142 0.1636403 0.1776980), wk = 0.0027174 k( 190) = ( 0.1534857 0.1545491 0.1776980), wk = 0.0027174 k( 191) = ( 0.1444571 0.1454580 0.1776980), wk = 0.0027174 k( 192) = ( 0.1354285 0.1363669 0.1776980), wk = 0.0027174 k( 193) = ( 0.1264000 0.1272758 0.1776980), wk = 0.0027174 k( 194) = ( 0.1173714 0.1181846 0.1776980), wk = 0.0027174 k( 195) = ( 0.1083428 0.1090935 0.1776980), wk = 0.0027174 k( 196) = ( 0.0993143 0.1000024 0.1776980), wk = 0.0027174 k( 197) = ( 0.0902857 0.0909113 0.1776980), wk = 0.0027174 k( 198) = ( 0.0812571 0.0818201 0.1776980), wk = 0.0027174 k( 199) = ( 0.0722286 0.0727290 0.1776980), wk = 0.0027174 k( 200) = ( 0.0632000 0.0636379 0.1776980), wk = 0.0027174 k( 201) = ( 0.0541714 0.0545468 0.1776980), wk = 0.0027174 k( 202) = ( 0.0451428 0.0454556 0.1776980), wk = 0.0027174 k( 203) = ( 0.0361143 0.0363645 0.1776980), wk = 0.0027174 k( 204) = ( 0.0270857 0.0272734 0.1776980), wk = 0.0027174 k( 205) = ( 0.0180571 0.0181823 0.1776980), wk = 0.0027174 k( 206) = ( 0.0090286 0.0090911 0.1776980), wk = 0.0027174 k( 207) = ( 0.0000000 0.0000000 0.1776980), wk = 0.0027174 k( 208) = ( 0.0000000 0.0000000 0.1776980), wk = 0.0027174 k( 209) = ( 0.0000000 0.0000000 0.1650053), wk = 0.0027174 k( 210) = ( 0.0000000 0.0000000 0.1523126), wk = 0.0027174 k( 211) = ( 0.0000000 0.0000000 0.1396198), wk = 0.0027174 k( 212) = ( 0.0000000 0.0000000 0.1269271), wk = 0.0027174 k( 213) = ( 0.0000000 0.0000000 0.1142344), wk = 0.0027174 k( 214) = ( 0.0000000 0.0000000 0.1015417), wk = 0.0027174 k( 215) = ( 0.0000000 0.0000000 0.0888490), wk = 0.0027174 k( 216) = ( 0.0000000 0.0000000 0.0761563), wk = 0.0027174 k( 217) = ( 0.0000000 0.0000000 0.0634636), wk = 0.0027174 k( 218) = ( 0.0000000 0.0000000 0.0507709), wk = 0.0027174 k( 219) = ( 0.0000000 0.0000000 0.0380781), wk = 0.0027174 k( 220) = ( 0.0000000 0.0000000 0.0253854), wk = 0.0027174 k( 221) = ( 0.0000000 0.0000000 0.0126927), wk = 0.0027174 k( 222) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 223) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 224) = ( -0.0090909 0.0090284 0.0000000), wk = 0.0027174 k( 225) = ( -0.0181818 0.0180567 0.0000000), wk = 0.0027174 k( 226) = ( -0.0272727 0.0270851 0.0000000), wk = 0.0027174 k( 227) = ( -0.0363636 0.0361134 0.0000000), wk = 0.0027174 k( 228) = ( -0.0454546 0.0451418 0.0000000), wk = 0.0027174 k( 229) = ( -0.0545455 0.0541701 0.0000000), wk = 0.0027174 k( 230) = ( -0.0636364 0.0631985 0.0000000), wk = 0.0027174 k( 231) = ( -0.0727273 0.0722268 0.0000000), wk = 0.0027174 k( 232) = ( -0.0818182 0.0812552 0.0000000), wk = 0.0027174 k( 233) = ( -0.0909091 0.0902835 0.0000000), wk = 0.0027174 k( 234) = ( -0.1000000 0.0993119 0.0000000), wk = 0.0027174 k( 235) = ( -0.1090909 0.1083402 0.0000000), wk = 0.0027174 k( 236) = ( -0.1181818 0.1173686 0.0000000), wk = 0.0027174 k( 237) = ( -0.1272727 0.1263969 0.0000000), wk = 0.0027174 k( 238) = ( -0.1363636 0.1354253 0.0000000), wk = 0.0027174 k( 239) = ( -0.1454545 0.1444537 0.0000000), wk = 0.0027174 k( 240) = ( -0.1545455 0.1534820 0.0000000), wk = 0.0027174 k( 241) = ( -0.1636364 0.1625104 0.0000000), wk = 0.0027174 k( 242) = ( -0.1727273 0.1715387 0.0000000), wk = 0.0027174 k( 243) = ( -0.1818182 0.1805671 0.0000000), wk = 0.0027174 k( 244) = ( -0.1909091 0.1895954 0.0000000), wk = 0.0027174 k( 245) = ( -0.2000000 0.1986238 0.0000000), wk = 0.0027174 k( 246) = ( -0.2090909 0.2076521 0.0000000), wk = 0.0027174 k( 247) = ( -0.2181818 0.2166805 0.0000000), wk = 0.0027174 k( 248) = ( -0.2272727 0.2257088 0.0000000), wk = 0.0027174 k( 249) = ( -0.2363636 0.2347372 0.0000000), wk = 0.0027174 k( 250) = ( -0.2454545 0.2437655 0.0000000), wk = 0.0027174 k( 251) = ( -0.2545455 0.2527939 0.0000000), wk = 0.0027174 k( 252) = ( -0.2636364 0.2618222 0.0000000), wk = 0.0027174 k( 253) = ( -0.2727273 0.2708506 0.0000000), wk = 0.0027174 k( 254) = ( -0.2818182 0.2798790 0.0000000), wk = 0.0027174 k( 255) = ( -0.2909091 0.2889073 0.0000000), wk = 0.0027174 k( 256) = ( -0.3000000 0.2979357 0.0000000), wk = 0.0027174 k( 257) = ( -0.3090909 0.3069640 0.0000000), wk = 0.0027174 k( 258) = ( -0.3181818 0.3159924 0.0000000), wk = 0.0027174 k( 259) = ( -0.3272727 0.3250207 0.0000000), wk = 0.0027174 k( 260) = ( -0.3363636 0.3340491 0.0000000), wk = 0.0027174 k( 261) = ( -0.3454546 0.3430774 0.0000000), wk = 0.0027174 k( 262) = ( -0.3545454 0.3521058 0.0000000), wk = 0.0027174 k( 263) = ( -0.3636364 0.3611341 0.0000000), wk = 0.0027174 k( 264) = ( -0.3727273 0.3701625 0.0000000), wk = 0.0027174 k( 265) = ( -0.3818182 0.3791908 0.0000000), wk = 0.0027174 k( 266) = ( -0.3909091 0.3882192 0.0000000), wk = 0.0027174 k( 267) = ( -0.4000000 0.3972475 0.0000000), wk = 0.0027174 k( 268) = ( -0.4090909 0.4062759 0.0000000), wk = 0.0027174 k( 269) = ( -0.4181818 0.4153043 0.0000000), wk = 0.0027174 k( 270) = ( -0.4272727 0.4243326 0.0000000), wk = 0.0027174 k( 271) = ( -0.4363636 0.4333610 0.0000000), wk = 0.0027174 k( 272) = ( -0.4454546 0.4423893 0.0000000), wk = 0.0027174 k( 273) = ( -0.4545455 0.4514177 0.0000000), wk = 0.0027174 k( 274) = ( -0.4636364 0.4604460 0.0000000), wk = 0.0027174 k( 275) = ( -0.4727273 0.4694744 0.0000000), wk = 0.0027174 k( 276) = ( -0.4818182 0.4785027 0.0000000), wk = 0.0027174 k( 277) = ( -0.4909091 0.4875311 0.0000000), wk = 0.0027174 k( 278) = ( -0.5000000 0.4965594 0.0000000), wk = 0.0027174 k( 279) = ( -0.5000000 0.4965594 0.0000000), wk = 0.0027174 k( 280) = ( -0.4965713 0.5000119 -0.0000000), wk = 0.0027174 k( 281) = ( -0.4965713 0.5000119 -0.0000000), wk = 0.0027174 k( 282) = ( -0.4965713 0.5000119 0.0126927), wk = 0.0027174 k( 283) = ( -0.4965713 0.5000119 0.0253854), wk = 0.0027174 k( 284) = ( -0.4965713 0.5000119 0.0380781), wk = 0.0027174 k( 285) = ( -0.4965713 0.5000119 0.0507709), wk = 0.0027174 k( 286) = ( -0.4965713 0.5000119 0.0634636), wk = 0.0027174 k( 287) = ( -0.4965713 0.5000119 0.0761563), wk = 0.0027174 k( 288) = ( -0.4965713 0.5000119 0.0888490), wk = 0.0027174 k( 289) = ( -0.4965713 0.5000119 0.1015417), wk = 0.0027174 k( 290) = ( -0.4965713 0.5000119 0.1142344), wk = 0.0027174 k( 291) = ( -0.4965713 0.5000119 0.1269271), wk = 0.0027174 k( 292) = ( -0.4965713 0.5000119 0.1396198), wk = 0.0027174 k( 293) = ( -0.4965713 0.5000119 0.1523126), wk = 0.0027174 k( 294) = ( -0.4965713 0.5000119 0.1650053), wk = 0.0027174 k( 295) = ( -0.4965713 0.5000119 0.1776980), wk = 0.0027174 k( 296) = ( -0.4965713 0.5000119 0.1776980), wk = 0.0027174 k( 297) = ( -0.5000000 0.4965594 0.1776980), wk = 0.0027174 k( 298) = ( -0.5000000 0.4965594 0.1776980), wk = 0.0027174 k( 299) = ( -0.5000000 0.4965594 0.1650053), wk = 0.0027174 k( 300) = ( -0.5000000 0.4965594 0.1523126), wk = 0.0027174 k( 301) = ( -0.5000000 0.4965594 0.1396198), wk = 0.0027174 k( 302) = ( -0.5000000 0.4965594 0.1269271), wk = 0.0027174 k( 303) = ( -0.5000000 0.4965594 0.1142344), wk = 0.0027174 k( 304) = ( -0.5000000 0.4965594 0.1015417), wk = 0.0027174 k( 305) = ( -0.5000000 0.4965594 0.0888490), wk = 0.0027174 k( 306) = ( -0.5000000 0.4965594 0.0761563), wk = 0.0027174 k( 307) = ( -0.5000000 0.4965594 0.0634636), wk = 0.0027174 k( 308) = ( -0.5000000 0.4965594 0.0507709), wk = 0.0027174 k( 309) = ( -0.5000000 0.4965594 0.0380781), wk = 0.0027174 k( 310) = ( -0.5000000 0.4965594 0.0253854), wk = 0.0027174 k( 311) = ( -0.5000000 0.4965594 0.0126927), wk = 0.0027174 k( 312) = ( -0.5000000 0.4965594 0.0000000), wk = 0.0027174 k( 313) = ( 0.0000000 0.0000000 0.1776980), wk = 0.0027174 k( 314) = ( -0.0090909 0.0090284 0.1776980), wk = 0.0027174 k( 315) = ( -0.0181818 0.0180567 0.1776980), wk = 0.0027174 k( 316) = ( -0.0272727 0.0270851 0.1776980), wk = 0.0027174 k( 317) = ( -0.0363636 0.0361134 0.1776980), wk = 0.0027174 k( 318) = ( -0.0454546 0.0451418 0.1776980), wk = 0.0027174 k( 319) = ( -0.0545455 0.0541701 0.1776980), wk = 0.0027174 k( 320) = ( -0.0636364 0.0631985 0.1776980), wk = 0.0027174 k( 321) = ( -0.0727273 0.0722268 0.1776980), wk = 0.0027174 k( 322) = ( -0.0818182 0.0812552 0.1776980), wk = 0.0027174 k( 323) = ( -0.0909091 0.0902835 0.1776980), wk = 0.0027174 k( 324) = ( -0.1000000 0.0993119 0.1776980), wk = 0.0027174 k( 325) = ( -0.1090909 0.1083402 0.1776980), wk = 0.0027174 k( 326) = ( -0.1181818 0.1173686 0.1776980), wk = 0.0027174 k( 327) = ( -0.1272727 0.1263969 0.1776980), wk = 0.0027174 k( 328) = ( -0.1363636 0.1354253 0.1776980), wk = 0.0027174 k( 329) = ( -0.1454545 0.1444537 0.1776980), wk = 0.0027174 k( 330) = ( -0.1545455 0.1534820 0.1776980), wk = 0.0027174 k( 331) = ( -0.1636364 0.1625104 0.1776980), wk = 0.0027174 k( 332) = ( -0.1727273 0.1715387 0.1776980), wk = 0.0027174 k( 333) = ( -0.1818182 0.1805671 0.1776980), wk = 0.0027174 k( 334) = ( -0.1909091 0.1895954 0.1776980), wk = 0.0027174 k( 335) = ( -0.2000000 0.1986238 0.1776980), wk = 0.0027174 k( 336) = ( -0.2090909 0.2076521 0.1776980), wk = 0.0027174 k( 337) = ( -0.2181818 0.2166805 0.1776980), wk = 0.0027174 k( 338) = ( -0.2272727 0.2257088 0.1776980), wk = 0.0027174 k( 339) = ( -0.2363636 0.2347372 0.1776980), wk = 0.0027174 k( 340) = ( -0.2454545 0.2437655 0.1776980), wk = 0.0027174 k( 341) = ( -0.2545455 0.2527939 0.1776980), wk = 0.0027174 k( 342) = ( -0.2636364 0.2618222 0.1776980), wk = 0.0027174 k( 343) = ( -0.2727273 0.2708506 0.1776980), wk = 0.0027174 k( 344) = ( -0.2818182 0.2798790 0.1776980), wk = 0.0027174 k( 345) = ( -0.2909091 0.2889073 0.1776980), wk = 0.0027174 k( 346) = ( -0.3000000 0.2979357 0.1776980), wk = 0.0027174 k( 347) = ( -0.3090909 0.3069640 0.1776980), wk = 0.0027174 k( 348) = ( -0.3181818 0.3159924 0.1776980), wk = 0.0027174 k( 349) = ( -0.3272727 0.3250207 0.1776980), wk = 0.0027174 k( 350) = ( -0.3363636 0.3340491 0.1776980), wk = 0.0027174 k( 351) = ( -0.3454546 0.3430774 0.1776980), wk = 0.0027174 k( 352) = ( -0.3545454 0.3521058 0.1776980), wk = 0.0027174 k( 353) = ( -0.3636364 0.3611341 0.1776980), wk = 0.0027174 k( 354) = ( -0.3727273 0.3701625 0.1776980), wk = 0.0027174 k( 355) = ( -0.3818182 0.3791908 0.1776980), wk = 0.0027174 k( 356) = ( -0.3909091 0.3882192 0.1776980), wk = 0.0027174 k( 357) = ( -0.4000000 0.3972475 0.1776980), wk = 0.0027174 k( 358) = ( -0.4090909 0.4062759 0.1776980), wk = 0.0027174 k( 359) = ( -0.4181818 0.4153043 0.1776980), wk = 0.0027174 k( 360) = ( -0.4272727 0.4243326 0.1776980), wk = 0.0027174 k( 361) = ( -0.4363636 0.4333610 0.1776980), wk = 0.0027174 k( 362) = ( -0.4454546 0.4423893 0.1776980), wk = 0.0027174 k( 363) = ( -0.4545455 0.4514177 0.1776980), wk = 0.0027174 k( 364) = ( -0.4636364 0.4604460 0.1776980), wk = 0.0027174 k( 365) = ( -0.4727273 0.4694744 0.1776980), wk = 0.0027174 k( 366) = ( -0.4818182 0.4785027 0.1776980), wk = 0.0027174 k( 367) = ( -0.4909091 0.4875311 0.1776980), wk = 0.0027174 k( 368) = ( -0.5000000 0.4965594 0.1776980), wk = 0.0027174 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0090286 0.0090286 -0.0000000), wk = 0.0027174 k( 3) = ( 0.0180571 0.0180571 -0.0000000), wk = 0.0027174 k( 4) = ( 0.0270857 0.0270857 -0.0000000), wk = 0.0027174 k( 5) = ( 0.0361143 0.0361143 0.0000000), wk = 0.0027174 k( 6) = ( 0.0451428 0.0451428 0.0000000), wk = 0.0027174 k( 7) = ( 0.0541714 0.0541714 0.0000000), wk = 0.0027174 k( 8) = ( 0.0632000 0.0632000 0.0000000), wk = 0.0027174 k( 9) = ( 0.0722286 0.0722286 0.0000000), wk = 0.0027174 k( 10) = ( 0.0812571 0.0812571 -0.0000000), wk = 0.0027174 k( 11) = ( 0.0902857 0.0902857 0.0000000), wk = 0.0027174 k( 12) = ( 0.0993143 0.0993143 0.0000000), wk = 0.0027174 k( 13) = ( 0.1083428 0.1083428 0.0000000), wk = 0.0027174 k( 14) = ( 0.1173714 0.1173714 -0.0000000), wk = 0.0027174 k( 15) = ( 0.1264000 0.1264000 0.0000000), wk = 0.0027174 k( 16) = ( 0.1354285 0.1354285 -0.0000000), wk = 0.0027174 k( 17) = ( 0.1444571 0.1444571 0.0000000), wk = 0.0027174 k( 18) = ( 0.1534857 0.1534857 -0.0000000), wk = 0.0027174 k( 19) = ( 0.1625142 0.1625142 -0.0000000), wk = 0.0027174 k( 20) = ( 0.1715428 0.1715428 -0.0000000), wk = 0.0027174 k( 21) = ( 0.1805714 0.1805714 -0.0000000), wk = 0.0027174 k( 22) = ( 0.1895999 0.1895999 0.0000000), wk = 0.0027174 k( 23) = ( 0.1986285 0.1986285 -0.0000000), wk = 0.0027174 k( 24) = ( 0.2076571 0.2076571 -0.0000000), wk = 0.0027174 k( 25) = ( 0.2166857 0.2166857 0.0000000), wk = 0.0027174 k( 26) = ( 0.2257142 0.2257142 0.0000000), wk = 0.0027174 k( 27) = ( 0.2347428 0.2347428 -0.0000000), wk = 0.0027174 k( 28) = ( 0.2437713 0.2437714 0.0000000), wk = 0.0027174 k( 29) = ( 0.2527999 0.2527999 0.0000000), wk = 0.0027174 k( 30) = ( 0.2618285 0.2618285 -0.0000000), wk = 0.0027174 k( 31) = ( 0.2708571 0.2708571 -0.0000000), wk = 0.0027174 k( 32) = ( 0.2798856 0.2798856 0.0000000), wk = 0.0027174 k( 33) = ( 0.2889142 0.2889142 0.0000000), wk = 0.0027174 k( 34) = ( 0.2979428 0.2979428 0.0000000), wk = 0.0027174 k( 35) = ( 0.3069713 0.3069713 0.0000000), wk = 0.0027174 k( 36) = ( 0.3159999 0.3159999 0.0000000), wk = 0.0027174 k( 37) = ( 0.3250285 0.3250285 -0.0000000), wk = 0.0027174 k( 38) = ( 0.3340570 0.3340570 0.0000000), wk = 0.0027174 k( 39) = ( 0.3430856 0.3430856 -0.0000000), wk = 0.0027174 k( 40) = ( 0.3521142 0.3521142 0.0000000), wk = 0.0027174 k( 41) = ( 0.3611427 0.3611427 -0.0000000), wk = 0.0027174 k( 42) = ( 0.3701713 0.3701713 -0.0000000), wk = 0.0027174 k( 43) = ( 0.3791999 0.3791999 0.0000000), wk = 0.0027174 k( 44) = ( 0.3882285 0.3882285 0.0000000), wk = 0.0027174 k( 45) = ( 0.3972570 0.3972570 -0.0000000), wk = 0.0027174 k( 46) = ( 0.4062856 0.4062856 0.0000000), wk = 0.0027174 k( 47) = ( 0.4153142 0.4153142 -0.0000000), wk = 0.0027174 k( 48) = ( 0.4243427 0.4243427 0.0000000), wk = 0.0027174 k( 49) = ( 0.4333713 0.4333713 -0.0000000), wk = 0.0027174 k( 50) = ( 0.4423999 0.4423999 -0.0000000), wk = 0.0027174 k( 51) = ( 0.4514284 0.4514284 -0.0000000), wk = 0.0027174 k( 52) = ( 0.4604570 0.4604570 0.0000000), wk = 0.0027174 k( 53) = ( 0.4694856 0.4694856 0.0000000), wk = 0.0027174 k( 54) = ( 0.4785141 0.4785141 0.0000000), wk = 0.0027174 k( 55) = ( 0.4875427 0.4875427 0.0000000), wk = 0.0027174 k( 56) = ( 0.4965713 0.4965713 0.0000000), wk = 0.0027174 k( 57) = ( 0.4965713 0.4965713 0.0000000), wk = 0.0027174 k( 58) = ( 0.4838387 0.4966592 0.0000000), wk = 0.0027174 k( 59) = ( 0.4711061 0.4967471 -0.0000000), wk = 0.0027174 k( 60) = ( 0.4583735 0.4968350 0.0000000), wk = 0.0027174 k( 61) = ( 0.4456409 0.4969229 -0.0000000), wk = 0.0027174 k( 62) = ( 0.4329083 0.4970109 0.0000000), wk = 0.0027174 k( 63) = ( 0.4201757 0.4970988 0.0000000), wk = 0.0027174 k( 64) = ( 0.4074431 0.4971867 -0.0000000), wk = 0.0027174 k( 65) = ( 0.3947105 0.4972746 -0.0000000), wk = 0.0027174 k( 66) = ( 0.3819779 0.4973625 -0.0000000), wk = 0.0027174 k( 67) = ( 0.3692453 0.4974504 0.0000000), wk = 0.0027174 k( 68) = ( 0.3565127 0.4975384 -0.0000000), wk = 0.0027174 k( 69) = ( 0.3437801 0.4976263 0.0000000), wk = 0.0027174 k( 70) = ( 0.3310475 0.4977142 0.0000000), wk = 0.0027174 k( 71) = ( 0.3183149 0.4978021 0.0000000), wk = 0.0027174 k( 72) = ( 0.3055823 0.4978900 0.0000000), wk = 0.0027174 k( 73) = ( 0.2928497 0.4979779 0.0000000), wk = 0.0027174 k( 74) = ( 0.2801171 0.4980659 0.0000000), wk = 0.0027174 k( 75) = ( 0.2673845 0.4981538 0.0000000), wk = 0.0027174 k( 76) = ( 0.2546519 0.4982417 -0.0000000), wk = 0.0027174 k( 77) = ( 0.2419193 0.4983296 0.0000000), wk = 0.0027174 k( 78) = ( 0.2291867 0.4984175 0.0000000), wk = 0.0027174 k( 79) = ( 0.2164541 0.4985054 0.0000000), wk = 0.0027174 k( 80) = ( 0.2037216 0.4985933 0.0000000), wk = 0.0027174 k( 81) = ( 0.1909889 0.4986813 -0.0000000), wk = 0.0027174 k( 82) = ( 0.1782564 0.4987692 0.0000000), wk = 0.0027174 k( 83) = ( 0.1655238 0.4988571 0.0000000), wk = 0.0027174 k( 84) = ( 0.1527912 0.4989450 0.0000000), wk = 0.0027174 k( 85) = ( 0.1400586 0.4990329 0.0000000), wk = 0.0027174 k( 86) = ( 0.1273260 0.4991208 -0.0000000), wk = 0.0027174 k( 87) = ( 0.1145934 0.4992088 0.0000000), wk = 0.0027174 k( 88) = ( 0.1018608 0.4992967 0.0000000), wk = 0.0027174 k( 89) = ( 0.0891282 0.4993846 0.0000000), wk = 0.0027174 k( 90) = ( 0.0763956 0.4994725 0.0000000), wk = 0.0027174 k( 91) = ( 0.0636630 0.4995604 0.0000000), wk = 0.0027174 k( 92) = ( 0.0509304 0.4996483 -0.0000000), wk = 0.0027174 k( 93) = ( 0.0381978 0.4997363 0.0000000), wk = 0.0027174 k( 94) = ( 0.0254652 0.4998242 -0.0000000), wk = 0.0027174 k( 95) = ( 0.0127326 0.4999121 0.0000000), wk = 0.0027174 k( 96) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027174 k( 97) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027174 k( 98) = ( 0.0000000 0.5000000 0.0357143), wk = 0.0027174 k( 99) = ( 0.0000000 0.5000000 0.0714286), wk = 0.0027174 k( 100) = ( 0.0000000 0.5000000 0.1071429), wk = 0.0027174 k( 101) = ( 0.0000000 0.5000000 0.1428571), wk = 0.0027174 k( 102) = ( 0.0000000 0.5000000 0.1785714), wk = 0.0027174 k( 103) = ( 0.0000000 0.5000000 0.2142857), wk = 0.0027174 k( 104) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0027174 k( 105) = ( 0.0000000 0.5000000 0.2857143), wk = 0.0027174 k( 106) = ( 0.0000000 0.5000000 0.3214286), wk = 0.0027174 k( 107) = ( 0.0000000 0.5000000 0.3571429), wk = 0.0027174 k( 108) = ( 0.0000000 0.5000000 0.3928571), wk = 0.0027174 k( 109) = ( 0.0000000 0.5000000 0.4285714), wk = 0.0027174 k( 110) = ( 0.0000000 0.5000000 0.4642857), wk = 0.0027174 k( 111) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027174 k( 112) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027174 k( 113) = ( 0.0127326 0.4999121 0.5000000), wk = 0.0027174 k( 114) = ( 0.0254652 0.4998242 0.5000000), wk = 0.0027174 k( 115) = ( 0.0381978 0.4997363 0.5000000), wk = 0.0027174 k( 116) = ( 0.0509304 0.4996483 0.5000000), wk = 0.0027174 k( 117) = ( 0.0636630 0.4995604 0.5000000), wk = 0.0027174 k( 118) = ( 0.0763956 0.4994725 0.5000000), wk = 0.0027174 k( 119) = ( 0.0891282 0.4993846 0.5000000), wk = 0.0027174 k( 120) = ( 0.1018608 0.4992967 0.5000000), wk = 0.0027174 k( 121) = ( 0.1145934 0.4992088 0.5000000), wk = 0.0027174 k( 122) = ( 0.1273260 0.4991208 0.5000000), wk = 0.0027174 k( 123) = ( 0.1400586 0.4990329 0.5000000), wk = 0.0027174 k( 124) = ( 0.1527912 0.4989450 0.5000000), wk = 0.0027174 k( 125) = ( 0.1655238 0.4988571 0.5000000), wk = 0.0027174 k( 126) = ( 0.1782564 0.4987692 0.5000000), wk = 0.0027174 k( 127) = ( 0.1909889 0.4986813 0.5000000), wk = 0.0027174 k( 128) = ( 0.2037216 0.4985933 0.5000000), wk = 0.0027174 k( 129) = ( 0.2164541 0.4985054 0.5000000), wk = 0.0027174 k( 130) = ( 0.2291867 0.4984175 0.5000000), wk = 0.0027174 k( 131) = ( 0.2419193 0.4983296 0.5000000), wk = 0.0027174 k( 132) = ( 0.2546519 0.4982417 0.5000000), wk = 0.0027174 k( 133) = ( 0.2673845 0.4981538 0.5000000), wk = 0.0027174 k( 134) = ( 0.2801171 0.4980659 0.5000000), wk = 0.0027174 k( 135) = ( 0.2928497 0.4979779 0.5000000), wk = 0.0027174 k( 136) = ( 0.3055823 0.4978900 0.5000000), wk = 0.0027174 k( 137) = ( 0.3183149 0.4978021 0.5000000), wk = 0.0027174 k( 138) = ( 0.3310475 0.4977142 0.5000000), wk = 0.0027174 k( 139) = ( 0.3437801 0.4976263 0.5000000), wk = 0.0027174 k( 140) = ( 0.3565127 0.4975384 0.5000000), wk = 0.0027174 k( 141) = ( 0.3692453 0.4974504 0.5000000), wk = 0.0027174 k( 142) = ( 0.3819779 0.4973625 0.5000000), wk = 0.0027174 k( 143) = ( 0.3947105 0.4972746 0.5000000), wk = 0.0027174 k( 144) = ( 0.4074431 0.4971867 0.5000000), wk = 0.0027174 k( 145) = ( 0.4201757 0.4970988 0.5000000), wk = 0.0027174 k( 146) = ( 0.4329083 0.4970109 0.5000000), wk = 0.0027174 k( 147) = ( 0.4456409 0.4969229 0.5000000), wk = 0.0027174 k( 148) = ( 0.4583735 0.4968350 0.5000000), wk = 0.0027174 k( 149) = ( 0.4711061 0.4967471 0.5000000), wk = 0.0027174 k( 150) = ( 0.4838387 0.4966592 0.5000000), wk = 0.0027174 k( 151) = ( 0.4965713 0.4965713 0.5000000), wk = 0.0027174 k( 152) = ( 0.4965713 0.4965713 0.5000000), wk = 0.0027174 k( 153) = ( 0.4875427 0.4875427 0.5000000), wk = 0.0027174 k( 154) = ( 0.4785141 0.4785141 0.5000000), wk = 0.0027174 k( 155) = ( 0.4694856 0.4694856 0.5000000), wk = 0.0027174 k( 156) = ( 0.4604570 0.4604570 0.5000000), wk = 0.0027174 k( 157) = ( 0.4514284 0.4514284 0.5000000), wk = 0.0027174 k( 158) = ( 0.4423999 0.4423999 0.5000000), wk = 0.0027174 k( 159) = ( 0.4333713 0.4333713 0.5000000), wk = 0.0027174 k( 160) = ( 0.4243427 0.4243427 0.5000000), wk = 0.0027174 k( 161) = ( 0.4153142 0.4153142 0.5000000), wk = 0.0027174 k( 162) = ( 0.4062856 0.4062856 0.5000000), wk = 0.0027174 k( 163) = ( 0.3972570 0.3972570 0.5000000), wk = 0.0027174 k( 164) = ( 0.3882285 0.3882285 0.5000000), wk = 0.0027174 k( 165) = ( 0.3791999 0.3791999 0.5000000), wk = 0.0027174 k( 166) = ( 0.3701713 0.3701713 0.5000000), wk = 0.0027174 k( 167) = ( 0.3611427 0.3611427 0.5000000), wk = 0.0027174 k( 168) = ( 0.3521142 0.3521142 0.5000000), wk = 0.0027174 k( 169) = ( 0.3430856 0.3430856 0.5000000), wk = 0.0027174 k( 170) = ( 0.3340570 0.3340570 0.5000000), wk = 0.0027174 k( 171) = ( 0.3250285 0.3250285 0.5000000), wk = 0.0027174 k( 172) = ( 0.3159999 0.3159999 0.5000000), wk = 0.0027174 k( 173) = ( 0.3069713 0.3069713 0.5000000), wk = 0.0027174 k( 174) = ( 0.2979428 0.2979428 0.5000000), wk = 0.0027174 k( 175) = ( 0.2889142 0.2889142 0.5000000), wk = 0.0027174 k( 176) = ( 0.2798856 0.2798856 0.5000000), wk = 0.0027174 k( 177) = ( 0.2708571 0.2708571 0.5000000), wk = 0.0027174 k( 178) = ( 0.2618285 0.2618285 0.5000000), wk = 0.0027174 k( 179) = ( 0.2527999 0.2527999 0.5000000), wk = 0.0027174 k( 180) = ( 0.2437713 0.2437714 0.5000000), wk = 0.0027174 k( 181) = ( 0.2347428 0.2347428 0.5000000), wk = 0.0027174 k( 182) = ( 0.2257142 0.2257142 0.5000000), wk = 0.0027174 k( 183) = ( 0.2166857 0.2166857 0.5000000), wk = 0.0027174 k( 184) = ( 0.2076571 0.2076571 0.5000000), wk = 0.0027174 k( 185) = ( 0.1986285 0.1986285 0.5000000), wk = 0.0027174 k( 186) = ( 0.1895999 0.1895999 0.5000000), wk = 0.0027174 k( 187) = ( 0.1805714 0.1805714 0.5000000), wk = 0.0027174 k( 188) = ( 0.1715428 0.1715428 0.5000000), wk = 0.0027174 k( 189) = ( 0.1625142 0.1625142 0.5000000), wk = 0.0027174 k( 190) = ( 0.1534857 0.1534857 0.5000000), wk = 0.0027174 k( 191) = ( 0.1444571 0.1444571 0.5000000), wk = 0.0027174 k( 192) = ( 0.1354285 0.1354285 0.5000000), wk = 0.0027174 k( 193) = ( 0.1264000 0.1264000 0.5000000), wk = 0.0027174 k( 194) = ( 0.1173714 0.1173714 0.5000000), wk = 0.0027174 k( 195) = ( 0.1083428 0.1083428 0.5000000), wk = 0.0027174 k( 196) = ( 0.0993143 0.0993143 0.5000000), wk = 0.0027174 k( 197) = ( 0.0902857 0.0902857 0.5000000), wk = 0.0027174 k( 198) = ( 0.0812571 0.0812571 0.5000000), wk = 0.0027174 k( 199) = ( 0.0722286 0.0722286 0.5000000), wk = 0.0027174 k( 200) = ( 0.0632000 0.0632000 0.5000000), wk = 0.0027174 k( 201) = ( 0.0541714 0.0541714 0.5000000), wk = 0.0027174 k( 202) = ( 0.0451428 0.0451428 0.5000000), wk = 0.0027174 k( 203) = ( 0.0361143 0.0361143 0.5000000), wk = 0.0027174 k( 204) = ( 0.0270857 0.0270857 0.5000000), wk = 0.0027174 k( 205) = ( 0.0180571 0.0180571 0.5000000), wk = 0.0027174 k( 206) = ( 0.0090286 0.0090286 0.5000000), wk = 0.0027174 k( 207) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027174 k( 208) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027174 k( 209) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0027174 k( 210) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0027174 k( 211) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0027174 k( 212) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0027174 k( 213) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0027174 k( 214) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0027174 k( 215) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027174 k( 216) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0027174 k( 217) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0027174 k( 218) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0027174 k( 219) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0027174 k( 220) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0027174 k( 221) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0027174 k( 222) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 223) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 224) = ( -0.0090909 0.0090909 0.0000000), wk = 0.0027174 k( 225) = ( -0.0181818 0.0181818 0.0000000), wk = 0.0027174 k( 226) = ( -0.0272727 0.0272727 0.0000000), wk = 0.0027174 k( 227) = ( -0.0363636 0.0363636 0.0000000), wk = 0.0027174 k( 228) = ( -0.0454546 0.0454546 0.0000000), wk = 0.0027174 k( 229) = ( -0.0545455 0.0545455 0.0000000), wk = 0.0027174 k( 230) = ( -0.0636364 0.0636364 0.0000000), wk = 0.0027174 k( 231) = ( -0.0727273 0.0727273 0.0000000), wk = 0.0027174 k( 232) = ( -0.0818182 0.0818182 0.0000000), wk = 0.0027174 k( 233) = ( -0.0909091 0.0909091 0.0000000), wk = 0.0027174 k( 234) = ( -0.1000000 0.1000000 0.0000000), wk = 0.0027174 k( 235) = ( -0.1090909 0.1090909 0.0000000), wk = 0.0027174 k( 236) = ( -0.1181818 0.1181818 0.0000000), wk = 0.0027174 k( 237) = ( -0.1272727 0.1272727 0.0000000), wk = 0.0027174 k( 238) = ( -0.1363636 0.1363636 0.0000000), wk = 0.0027174 k( 239) = ( -0.1454545 0.1454545 0.0000000), wk = 0.0027174 k( 240) = ( -0.1545455 0.1545455 -0.0000000), wk = 0.0027174 k( 241) = ( -0.1636364 0.1636364 0.0000000), wk = 0.0027174 k( 242) = ( -0.1727273 0.1727273 0.0000000), wk = 0.0027174 k( 243) = ( -0.1818182 0.1818182 0.0000000), wk = 0.0027174 k( 244) = ( -0.1909091 0.1909091 0.0000000), wk = 0.0027174 k( 245) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0027174 k( 246) = ( -0.2090909 0.2090909 0.0000000), wk = 0.0027174 k( 247) = ( -0.2181818 0.2181818 0.0000000), wk = 0.0027174 k( 248) = ( -0.2272727 0.2272727 0.0000000), wk = 0.0027174 k( 249) = ( -0.2363636 0.2363636 0.0000000), wk = 0.0027174 k( 250) = ( -0.2454545 0.2454545 0.0000000), wk = 0.0027174 k( 251) = ( -0.2545455 0.2545455 0.0000000), wk = 0.0027174 k( 252) = ( -0.2636364 0.2636364 0.0000000), wk = 0.0027174 k( 253) = ( -0.2727273 0.2727273 0.0000000), wk = 0.0027174 k( 254) = ( -0.2818182 0.2818182 0.0000000), wk = 0.0027174 k( 255) = ( -0.2909091 0.2909091 0.0000000), wk = 0.0027174 k( 256) = ( -0.3000000 0.3000000 0.0000000), wk = 0.0027174 k( 257) = ( -0.3090909 0.3090909 0.0000000), wk = 0.0027174 k( 258) = ( -0.3181818 0.3181818 0.0000000), wk = 0.0027174 k( 259) = ( -0.3272727 0.3272727 0.0000000), wk = 0.0027174 k( 260) = ( -0.3363636 0.3363636 0.0000000), wk = 0.0027174 k( 261) = ( -0.3454546 0.3454546 0.0000000), wk = 0.0027174 k( 262) = ( -0.3545454 0.3545455 0.0000000), wk = 0.0027174 k( 263) = ( -0.3636364 0.3636364 0.0000000), wk = 0.0027174 k( 264) = ( -0.3727273 0.3727273 0.0000000), wk = 0.0027174 k( 265) = ( -0.3818182 0.3818182 0.0000000), wk = 0.0027174 k( 266) = ( -0.3909091 0.3909091 0.0000000), wk = 0.0027174 k( 267) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0027174 k( 268) = ( -0.4090909 0.4090909 0.0000000), wk = 0.0027174 k( 269) = ( -0.4181818 0.4181818 0.0000000), wk = 0.0027174 k( 270) = ( -0.4272727 0.4272727 0.0000000), wk = 0.0027174 k( 271) = ( -0.4363636 0.4363636 0.0000000), wk = 0.0027174 k( 272) = ( -0.4454546 0.4454546 0.0000000), wk = 0.0027174 k( 273) = ( -0.4545455 0.4545455 0.0000000), wk = 0.0027174 k( 274) = ( -0.4636364 0.4636364 0.0000000), wk = 0.0027174 k( 275) = ( -0.4727273 0.4727273 0.0000000), wk = 0.0027174 k( 276) = ( -0.4818182 0.4818182 0.0000000), wk = 0.0027174 k( 277) = ( -0.4909091 0.4909091 0.0000000), wk = 0.0027174 k( 278) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0027174 k( 279) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0027174 k( 280) = ( -0.4965713 0.5034287 0.0000000), wk = 0.0027174 k( 281) = ( -0.4965713 0.5034287 0.0000000), wk = 0.0027174 k( 282) = ( -0.4965713 0.5034287 0.0357143), wk = 0.0027174 k( 283) = ( -0.4965713 0.5034287 0.0714286), wk = 0.0027174 k( 284) = ( -0.4965713 0.5034287 0.1071429), wk = 0.0027174 k( 285) = ( -0.4965713 0.5034287 0.1428571), wk = 0.0027174 k( 286) = ( -0.4965713 0.5034287 0.1785714), wk = 0.0027174 k( 287) = ( -0.4965713 0.5034287 0.2142857), wk = 0.0027174 k( 288) = ( -0.4965713 0.5034287 0.2500000), wk = 0.0027174 k( 289) = ( -0.4965713 0.5034287 0.2857143), wk = 0.0027174 k( 290) = ( -0.4965713 0.5034287 0.3214286), wk = 0.0027174 k( 291) = ( -0.4965713 0.5034287 0.3571429), wk = 0.0027174 k( 292) = ( -0.4965713 0.5034287 0.3928571), wk = 0.0027174 k( 293) = ( -0.4965713 0.5034287 0.4285714), wk = 0.0027174 k( 294) = ( -0.4965713 0.5034287 0.4642857), wk = 0.0027174 k( 295) = ( -0.4965713 0.5034287 0.5000000), wk = 0.0027174 k( 296) = ( -0.4965713 0.5034287 0.5000000), wk = 0.0027174 k( 297) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 298) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 299) = ( -0.5000000 0.5000000 0.4642857), wk = 0.0027174 k( 300) = ( -0.5000000 0.5000000 0.4285714), wk = 0.0027174 k( 301) = ( -0.5000000 0.5000000 0.3928571), wk = 0.0027174 k( 302) = ( -0.5000000 0.5000000 0.3571429), wk = 0.0027174 k( 303) = ( -0.5000000 0.5000000 0.3214286), wk = 0.0027174 k( 304) = ( -0.5000000 0.5000000 0.2857143), wk = 0.0027174 k( 305) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0027174 k( 306) = ( -0.5000000 0.5000000 0.2142857), wk = 0.0027174 k( 307) = ( -0.5000000 0.5000000 0.1785714), wk = 0.0027174 k( 308) = ( -0.5000000 0.5000000 0.1428571), wk = 0.0027174 k( 309) = ( -0.5000000 0.5000000 0.1071429), wk = 0.0027174 k( 310) = ( -0.5000000 0.5000000 0.0714286), wk = 0.0027174 k( 311) = ( -0.5000000 0.5000000 0.0357143), wk = 0.0027174 k( 312) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0027174 k( 313) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027174 k( 314) = ( -0.0090909 0.0090909 0.5000000), wk = 0.0027174 k( 315) = ( -0.0181818 0.0181818 0.5000000), wk = 0.0027174 k( 316) = ( -0.0272727 0.0272727 0.5000000), wk = 0.0027174 k( 317) = ( -0.0363636 0.0363636 0.5000000), wk = 0.0027174 k( 318) = ( -0.0454546 0.0454546 0.5000000), wk = 0.0027174 k( 319) = ( -0.0545455 0.0545455 0.5000000), wk = 0.0027174 k( 320) = ( -0.0636364 0.0636364 0.5000000), wk = 0.0027174 k( 321) = ( -0.0727273 0.0727273 0.5000000), wk = 0.0027174 k( 322) = ( -0.0818182 0.0818182 0.5000000), wk = 0.0027174 k( 323) = ( -0.0909091 0.0909091 0.5000000), wk = 0.0027174 k( 324) = ( -0.1000000 0.1000000 0.5000000), wk = 0.0027174 k( 325) = ( -0.1090909 0.1090909 0.5000000), wk = 0.0027174 k( 326) = ( -0.1181818 0.1181818 0.5000000), wk = 0.0027174 k( 327) = ( -0.1272727 0.1272727 0.5000000), wk = 0.0027174 k( 328) = ( -0.1363636 0.1363636 0.5000000), wk = 0.0027174 k( 329) = ( -0.1454545 0.1454545 0.5000000), wk = 0.0027174 k( 330) = ( -0.1545455 0.1545455 0.5000000), wk = 0.0027174 k( 331) = ( -0.1636364 0.1636364 0.5000000), wk = 0.0027174 k( 332) = ( -0.1727273 0.1727273 0.5000000), wk = 0.0027174 k( 333) = ( -0.1818182 0.1818182 0.5000000), wk = 0.0027174 k( 334) = ( -0.1909091 0.1909091 0.5000000), wk = 0.0027174 k( 335) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0027174 k( 336) = ( -0.2090909 0.2090909 0.5000000), wk = 0.0027174 k( 337) = ( -0.2181818 0.2181818 0.5000000), wk = 0.0027174 k( 338) = ( -0.2272727 0.2272727 0.5000000), wk = 0.0027174 k( 339) = ( -0.2363636 0.2363636 0.5000000), wk = 0.0027174 k( 340) = ( -0.2454545 0.2454545 0.5000000), wk = 0.0027174 k( 341) = ( -0.2545455 0.2545455 0.5000000), wk = 0.0027174 k( 342) = ( -0.2636364 0.2636364 0.5000000), wk = 0.0027174 k( 343) = ( -0.2727273 0.2727273 0.5000000), wk = 0.0027174 k( 344) = ( -0.2818182 0.2818182 0.5000000), wk = 0.0027174 k( 345) = ( -0.2909091 0.2909091 0.5000000), wk = 0.0027174 k( 346) = ( -0.3000000 0.3000000 0.5000000), wk = 0.0027174 k( 347) = ( -0.3090909 0.3090909 0.5000000), wk = 0.0027174 k( 348) = ( -0.3181818 0.3181818 0.5000000), wk = 0.0027174 k( 349) = ( -0.3272727 0.3272727 0.5000000), wk = 0.0027174 k( 350) = ( -0.3363636 0.3363636 0.5000000), wk = 0.0027174 k( 351) = ( -0.3454546 0.3454546 0.5000000), wk = 0.0027174 k( 352) = ( -0.3545454 0.3545455 0.5000000), wk = 0.0027174 k( 353) = ( -0.3636364 0.3636364 0.5000000), wk = 0.0027174 k( 354) = ( -0.3727273 0.3727273 0.5000000), wk = 0.0027174 k( 355) = ( -0.3818182 0.3818182 0.5000000), wk = 0.0027174 k( 356) = ( -0.3909091 0.3909091 0.5000000), wk = 0.0027174 k( 357) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0027174 k( 358) = ( -0.4090909 0.4090909 0.5000000), wk = 0.0027174 k( 359) = ( -0.4181818 0.4181818 0.5000000), wk = 0.0027174 k( 360) = ( -0.4272727 0.4272727 0.5000000), wk = 0.0027174 k( 361) = ( -0.4363636 0.4363636 0.5000000), wk = 0.0027174 k( 362) = ( -0.4454546 0.4454546 0.5000000), wk = 0.0027174 k( 363) = ( -0.4545455 0.4545455 0.5000000), wk = 0.0027174 k( 364) = ( -0.4636364 0.4636364 0.5000000), wk = 0.0027174 k( 365) = ( -0.4727273 0.4727273 0.5000000), wk = 0.0027174 k( 366) = ( -0.4818182 0.4818182 0.5000000), wk = 0.0027174 k( 367) = ( -0.4909091 0.4909091 0.5000000), wk = 0.0027174 k( 368) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027174 Dense grid: 62363 G-vectors FFT dimensions: ( 36, 36, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 542, 26) NL pseudopotentials 0.53 Mb ( 271, 128) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1954) G-vector shells 0.01 Mb ( 992) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 542, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.10 Mb ( 128, 2, 26) The potential is recalculated from file : ./LaS.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.3 secs Computing kpt #: 3 total cpu time spent up to now is 5.4 secs Computing kpt #: 4 total cpu time spent up to now is 6.7 secs Computing kpt #: 5 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 8.3 secs Computing kpt #: 6 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 9.8 secs Computing kpt #: 7 total cpu time spent up to now is 11.0 secs Computing kpt #: 8 total cpu time spent up to now is 12.2 secs Computing kpt #: 9 total cpu time spent up to now is 13.3 secs Computing kpt #: 10 total cpu time spent up to now is 14.4 secs Computing kpt #: 11 total cpu time spent up to now is 15.5 secs Computing kpt #: 12 total cpu time spent up to now is 16.5 secs Computing kpt #: 13 total cpu time spent up to now is 17.6 secs Computing kpt #: 14 total cpu time spent up to now is 18.6 secs Computing kpt #: 15 total cpu time spent up to now is 19.6 secs Computing kpt #: 16 total cpu time spent up to now is 20.7 secs Computing kpt #: 17 total cpu time spent up to now is 21.7 secs Computing kpt #: 18 total cpu time spent up to now is 22.9 secs Computing kpt #: 19 total cpu time spent up to now is 24.2 secs Computing kpt #: 20 total cpu time spent up to now is 25.6 secs Computing kpt #: 21 total cpu time spent up to now is 27.1 secs Computing kpt #: 22 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 28.6 secs Computing kpt #: 23 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 30.2 secs Computing kpt #: 24 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 33.7 secs Computing kpt #: 25 total cpu time spent up to now is 36.2 secs Computing kpt #: 26 total cpu time spent up to now is 37.6 secs Computing kpt #: 27 total cpu time spent up to now is 38.9 secs Computing kpt #: 28 total cpu time spent up to now is 40.1 secs Computing kpt #: 29 total cpu time spent up to now is 41.3 secs Computing kpt #: 30 total cpu time spent up to now is 42.7 secs Computing kpt #: 31 total cpu time spent up to now is 44.1 secs Computing kpt #: 32 total cpu time spent up to now is 45.4 secs Computing kpt #: 33 total cpu time spent up to now is 46.7 secs Computing kpt #: 34 total cpu time spent up to now is 48.0 secs Computing kpt #: 35 total cpu time spent up to now is 49.2 secs Computing kpt #: 36 total cpu time spent up to now is 50.4 secs Computing kpt #: 37 total cpu time spent up to now is 51.5 secs Computing kpt #: 38 total cpu time spent up to now is 52.7 secs Computing kpt #: 39 total cpu time spent up to now is 53.8 secs Computing kpt #: 40 total cpu time spent up to now is 54.9 secs Computing kpt #: 41 total cpu time spent up to now is 56.0 secs Computing kpt #: 42 total cpu time spent up to now is 57.2 secs Computing kpt #: 43 total cpu time spent up to now is 58.4 secs Computing kpt #: 44 total cpu time spent up to now is 59.5 secs Computing kpt #: 45 total cpu time spent up to now is 60.7 secs Computing kpt #: 46 total cpu time spent up to now is 61.9 secs Computing kpt #: 47 total cpu time spent up to now is 63.1 secs Computing kpt #: 48 total cpu time spent up to now is 64.2 secs Computing kpt #: 49 total cpu time spent up to now is 65.4 secs Computing kpt #: 50 total cpu time spent up to now is 66.8 secs Computing kpt #: 51 total cpu time spent up to now is 68.0 secs Computing kpt #: 52 total cpu time spent up to now is 69.5 secs Computing kpt #: 53 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 71.0 secs Computing kpt #: 54 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 72.6 secs Computing kpt #: 55 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 74.1 secs Computing kpt #: 56 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 75.6 secs Computing kpt #: 57 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 77.1 secs Computing kpt #: 58 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 78.6 secs Computing kpt #: 59 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 80.2 secs Computing kpt #: 60 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 81.8 secs Computing kpt #: 61 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 83.3 secs Computing kpt #: 62 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 84.9 secs Computing kpt #: 63 total cpu time spent up to now is 86.2 secs Computing kpt #: 64 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 87.8 secs Computing kpt #: 65 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 89.4 secs Computing kpt #: 66 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 91.0 secs Computing kpt #: 67 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 92.6 secs Computing kpt #: 68 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 94.2 secs Computing kpt #: 69 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 95.7 secs Computing kpt #: 70 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 97.3 secs Computing kpt #: 71 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 98.9 secs Computing kpt #: 72 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 100.5 secs Computing kpt #: 73 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 102.1 secs Computing kpt #: 74 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 103.7 secs Computing kpt #: 75 total cpu time spent up to now is 104.9 secs Computing kpt #: 76 total cpu time spent up to now is 106.5 secs Computing kpt #: 77 total cpu time spent up to now is 107.7 secs Computing kpt #: 78 total cpu time spent up to now is 109.3 secs Computing kpt #: 79 total cpu time spent up to now is 110.5 secs Computing kpt #: 80 total cpu time spent up to now is 111.9 secs Computing kpt #: 81 total cpu time spent up to now is 113.5 secs Computing kpt #: 82 total cpu time spent up to now is 115.0 secs Computing kpt #: 83 total cpu time spent up to now is 116.5 secs Computing kpt #: 84 total cpu time spent up to now is 117.9 secs Computing kpt #: 85 total cpu time spent up to now is 119.4 secs Computing kpt #: 86 total cpu time spent up to now is 120.7 secs Computing kpt #: 87 total cpu time spent up to now is 122.1 secs Computing kpt #: 88 total cpu time spent up to now is 123.6 secs Computing kpt #: 89 total cpu time spent up to now is 125.1 secs Computing kpt #: 90 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 126.7 secs Computing kpt #: 91 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 128.3 secs Computing kpt #: 92 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 129.9 secs Computing kpt #: 93 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 131.6 secs Computing kpt #: 94 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 133.3 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 135.1 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 136.8 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 138.6 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 140.4 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 142.1 secs Computing kpt #: 100 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 143.8 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 145.6 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 147.3 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 149.0 secs Computing kpt #: 104 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 150.7 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 152.4 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 154.0 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 155.7 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 157.4 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 159.0 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 160.7 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 162.3 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 164.0 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 165.6 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 167.3 secs Computing kpt #: 115 total cpu time spent up to now is 168.7 secs Computing kpt #: 116 total cpu time spent up to now is 170.1 secs Computing kpt #: 117 total cpu time spent up to now is 171.5 secs Computing kpt #: 118 total cpu time spent up to now is 172.8 secs Computing kpt #: 119 total cpu time spent up to now is 174.0 secs Computing kpt #: 120 total cpu time spent up to now is 175.3 secs Computing kpt #: 121 total cpu time spent up to now is 176.5 secs Computing kpt #: 122 total cpu time spent up to now is 177.8 secs Computing kpt #: 123 total cpu time spent up to now is 179.2 secs Computing kpt #: 124 total cpu time spent up to now is 180.4 secs Computing kpt #: 125 total cpu time spent up to now is 181.7 secs Computing kpt #: 126 total cpu time spent up to now is 183.0 secs Computing kpt #: 127 total cpu time spent up to now is 184.2 secs Computing kpt #: 128 total cpu time spent up to now is 185.7 secs Computing kpt #: 129 total cpu time spent up to now is 187.3 secs Computing kpt #: 130 total cpu time spent up to now is 188.5 secs Computing kpt #: 131 total cpu time spent up to now is 189.8 secs Computing kpt #: 132 total cpu time spent up to now is 191.2 secs Computing kpt #: 133 total cpu time spent up to now is 192.7 secs Computing kpt #: 134 total cpu time spent up to now is 194.0 secs Computing kpt #: 135 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 195.6 secs Computing kpt #: 136 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 197.1 secs Computing kpt #: 137 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 198.7 secs Computing kpt #: 138 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 200.3 secs Computing kpt #: 139 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 201.9 secs Computing kpt #: 140 total cpu time spent up to now is 203.4 secs Computing kpt #: 141 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 204.9 secs Computing kpt #: 142 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 206.5 secs Computing kpt #: 143 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 208.1 secs Computing kpt #: 144 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 209.6 secs Computing kpt #: 145 total cpu time spent up to now is 211.1 secs Computing kpt #: 146 total cpu time spent up to now is 212.6 secs Computing kpt #: 147 total cpu time spent up to now is 214.1 secs Computing kpt #: 148 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 215.7 secs Computing kpt #: 149 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 217.3 secs Computing kpt #: 150 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 218.8 secs Computing kpt #: 151 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 220.4 secs Computing kpt #: 152 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 221.9 secs Computing kpt #: 153 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 223.4 secs Computing kpt #: 154 total cpu time spent up to now is 224.7 secs Computing kpt #: 155 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 226.2 secs Computing kpt #: 156 total cpu time spent up to now is 227.4 secs Computing kpt #: 157 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 229.0 secs Computing kpt #: 158 total cpu time spent up to now is 230.3 secs Computing kpt #: 159 total cpu time spent up to now is 231.5 secs Computing kpt #: 160 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 233.1 secs Computing kpt #: 161 total cpu time spent up to now is 234.6 secs Computing kpt #: 162 total cpu time spent up to now is 235.8 secs Computing kpt #: 163 total cpu time spent up to now is 237.3 secs Computing kpt #: 164 total cpu time spent up to now is 238.6 secs Computing kpt #: 165 total cpu time spent up to now is 239.9 secs Computing kpt #: 166 total cpu time spent up to now is 241.2 secs Computing kpt #: 167 total cpu time spent up to now is 242.7 secs Computing kpt #: 168 total cpu time spent up to now is 243.9 secs Computing kpt #: 169 total cpu time spent up to now is 245.1 secs Computing kpt #: 170 total cpu time spent up to now is 246.3 secs Computing kpt #: 171 total cpu time spent up to now is 247.5 secs Computing kpt #: 172 total cpu time spent up to now is 248.6 secs Computing kpt #: 173 total cpu time spent up to now is 249.8 secs Computing kpt #: 174 total cpu time spent up to now is 250.8 secs Computing kpt #: 175 total cpu time spent up to now is 251.9 secs Computing kpt #: 176 total cpu time spent up to now is 252.9 secs Computing kpt #: 177 total cpu time spent up to now is 254.0 secs Computing kpt #: 178 total cpu time spent up to now is 255.0 secs Computing kpt #: 179 total cpu time spent up to now is 256.0 secs Computing kpt #: 180 total cpu time spent up to now is 257.1 secs Computing kpt #: 181 total cpu time spent up to now is 258.2 secs Computing kpt #: 182 total cpu time spent up to now is 259.3 secs Computing kpt #: 183 total cpu time spent up to now is 260.5 secs Computing kpt #: 184 total cpu time spent up to now is 261.9 secs Computing kpt #: 185 total cpu time spent up to now is 263.2 secs Computing kpt #: 186 total cpu time spent up to now is 264.5 secs Computing kpt #: 187 total cpu time spent up to now is 265.7 secs Computing kpt #: 188 total cpu time spent up to now is 267.1 secs Computing kpt #: 189 total cpu time spent up to now is 268.2 secs Computing kpt #: 190 total cpu time spent up to now is 269.3 secs Computing kpt #: 191 total cpu time spent up to now is 270.4 secs Computing kpt #: 192 total cpu time spent up to now is 271.4 secs Computing kpt #: 193 total cpu time spent up to now is 272.5 secs Computing kpt #: 194 total cpu time spent up to now is 273.5 secs Computing kpt #: 195 total cpu time spent up to now is 274.6 secs Computing kpt #: 196 total cpu time spent up to now is 275.6 secs Computing kpt #: 197 total cpu time spent up to now is 276.6 secs Computing kpt #: 198 total cpu time spent up to now is 277.6 secs Computing kpt #: 199 total cpu time spent up to now is 278.7 secs Computing kpt #: 200 total cpu time spent up to now is 279.8 secs Computing kpt #: 201 total cpu time spent up to now is 281.0 secs Computing kpt #: 202 total cpu time spent up to now is 282.5 secs Computing kpt #: 203 total cpu time spent up to now is 283.9 secs Computing kpt #: 204 total cpu time spent up to now is 285.2 secs Computing kpt #: 205 total cpu time spent up to now is 286.2 secs Computing kpt #: 206 total cpu time spent up to now is 287.3 secs Computing kpt #: 207 total cpu time spent up to now is 288.3 secs Computing kpt #: 208 total cpu time spent up to now is 289.3 secs Computing kpt #: 209 total cpu time spent up to now is 290.4 secs Computing kpt #: 210 total cpu time spent up to now is 291.4 secs Computing kpt #: 211 total cpu time spent up to now is 292.5 secs Computing kpt #: 212 total cpu time spent up to now is 293.5 secs Computing kpt #: 213 total cpu time spent up to now is 294.6 secs Computing kpt #: 214 total cpu time spent up to now is 295.6 secs Computing kpt #: 215 total cpu time spent up to now is 296.7 secs Computing kpt #: 216 total cpu time spent up to now is 297.8 secs Computing kpt #: 217 total cpu time spent up to now is 298.8 secs Computing kpt #: 218 total cpu time spent up to now is 299.8 secs Computing kpt #: 219 total cpu time spent up to now is 300.9 secs Computing kpt #: 220 total cpu time spent up to now is 301.9 secs Computing kpt #: 221 total cpu time spent up to now is 303.0 secs Computing kpt #: 222 total cpu time spent up to now is 304.0 secs Computing kpt #: 223 total cpu time spent up to now is 305.0 secs Computing kpt #: 224 total cpu time spent up to now is 306.1 secs Computing kpt #: 225 total cpu time spent up to now is 307.2 secs Computing kpt #: 226 total cpu time spent up to now is 308.6 secs Computing kpt #: 227 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 310.1 secs Computing kpt #: 228 total cpu time spent up to now is 311.6 secs Computing kpt #: 229 total cpu time spent up to now is 312.7 secs Computing kpt #: 230 total cpu time spent up to now is 313.8 secs Computing kpt #: 231 total cpu time spent up to now is 314.9 secs Computing kpt #: 232 total cpu time spent up to now is 315.9 secs Computing kpt #: 233 total cpu time spent up to now is 317.0 secs Computing kpt #: 234 total cpu time spent up to now is 318.0 secs Computing kpt #: 235 total cpu time spent up to now is 319.0 secs Computing kpt #: 236 total cpu time spent up to now is 320.1 secs Computing kpt #: 237 total cpu time spent up to now is 321.2 secs Computing kpt #: 238 total cpu time spent up to now is 322.2 secs Computing kpt #: 239 total cpu time spent up to now is 323.3 secs Computing kpt #: 240 total cpu time spent up to now is 324.5 secs Computing kpt #: 241 total cpu time spent up to now is 325.7 secs Computing kpt #: 242 total cpu time spent up to now is 327.0 secs Computing kpt #: 243 total cpu time spent up to now is 328.4 secs Computing kpt #: 244 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 330.0 secs Computing kpt #: 245 total cpu time spent up to now is 332.9 secs Computing kpt #: 246 total cpu time spent up to now is 335.6 secs Computing kpt #: 247 total cpu time spent up to now is 337.1 secs Computing kpt #: 248 total cpu time spent up to now is 338.5 secs Computing kpt #: 249 total cpu time spent up to now is 339.7 secs Computing kpt #: 250 total cpu time spent up to now is 341.0 secs Computing kpt #: 251 total cpu time spent up to now is 342.3 secs Computing kpt #: 252 total cpu time spent up to now is 343.7 secs Computing kpt #: 253 total cpu time spent up to now is 345.2 secs Computing kpt #: 254 total cpu time spent up to now is 346.6 secs Computing kpt #: 255 total cpu time spent up to now is 347.8 secs Computing kpt #: 256 total cpu time spent up to now is 349.0 secs Computing kpt #: 257 total cpu time spent up to now is 350.3 secs Computing kpt #: 258 total cpu time spent up to now is 351.4 secs Computing kpt #: 259 total cpu time spent up to now is 352.6 secs Computing kpt #: 260 total cpu time spent up to now is 353.8 secs Computing kpt #: 261 total cpu time spent up to now is 355.0 secs Computing kpt #: 262 total cpu time spent up to now is 356.1 secs Computing kpt #: 263 total cpu time spent up to now is 357.2 secs Computing kpt #: 264 total cpu time spent up to now is 358.3 secs Computing kpt #: 265 total cpu time spent up to now is 359.4 secs Computing kpt #: 266 total cpu time spent up to now is 360.6 secs Computing kpt #: 267 total cpu time spent up to now is 361.8 secs Computing kpt #: 268 total cpu time spent up to now is 362.9 secs Computing kpt #: 269 total cpu time spent up to now is 364.1 secs Computing kpt #: 270 total cpu time spent up to now is 365.4 secs Computing kpt #: 271 total cpu time spent up to now is 366.6 secs Computing kpt #: 272 total cpu time spent up to now is 367.9 secs Computing kpt #: 273 total cpu time spent up to now is 369.3 secs Computing kpt #: 274 total cpu time spent up to now is 370.5 secs Computing kpt #: 275 total cpu time spent up to now is 371.9 secs Computing kpt #: 276 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 373.5 secs Computing kpt #: 277 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 375.1 secs Computing kpt #: 278 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 376.6 secs Computing kpt #: 279 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 378.2 secs Computing kpt #: 280 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 379.7 secs Computing kpt #: 281 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 381.3 secs Computing kpt #: 282 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 382.8 secs Computing kpt #: 283 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 384.4 secs Computing kpt #: 284 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 385.9 secs Computing kpt #: 285 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 387.5 secs Computing kpt #: 286 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 389.0 secs Computing kpt #: 287 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 390.6 secs Computing kpt #: 288 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 392.1 secs Computing kpt #: 289 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 393.7 secs Computing kpt #: 290 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 395.3 secs Computing kpt #: 291 total cpu time spent up to now is 396.6 secs Computing kpt #: 292 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 398.2 secs Computing kpt #: 293 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 399.7 secs Computing kpt #: 294 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 401.3 secs Computing kpt #: 295 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 402.8 secs Computing kpt #: 296 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 404.3 secs Computing kpt #: 297 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 405.8 secs Computing kpt #: 298 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 407.3 secs Computing kpt #: 299 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 408.9 secs Computing kpt #: 300 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 410.4 secs Computing kpt #: 301 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 411.9 secs Computing kpt #: 302 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 413.5 secs Computing kpt #: 303 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 415.1 secs Computing kpt #: 304 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 416.7 secs Computing kpt #: 305 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 418.2 secs Computing kpt #: 306 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 419.8 secs Computing kpt #: 307 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 421.3 secs Computing kpt #: 308 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 422.9 secs Computing kpt #: 309 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 424.5 secs Computing kpt #: 310 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 426.0 secs Computing kpt #: 311 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 427.5 secs Computing kpt #: 312 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 429.1 secs Computing kpt #: 313 total cpu time spent up to now is 430.1 secs Computing kpt #: 314 total cpu time spent up to now is 431.2 secs Computing kpt #: 315 total cpu time spent up to now is 432.3 secs Computing kpt #: 316 total cpu time spent up to now is 433.6 secs Computing kpt #: 317 total cpu time spent up to now is 435.0 secs Computing kpt #: 318 total cpu time spent up to now is 436.3 secs Computing kpt #: 319 total cpu time spent up to now is 437.5 secs Computing kpt #: 320 total cpu time spent up to now is 438.5 secs Computing kpt #: 321 total cpu time spent up to now is 439.5 secs Computing kpt #: 322 total cpu time spent up to now is 440.6 secs Computing kpt #: 323 total cpu time spent up to now is 441.6 secs Computing kpt #: 324 total cpu time spent up to now is 442.6 secs Computing kpt #: 325 total cpu time spent up to now is 443.6 secs Computing kpt #: 326 total cpu time spent up to now is 444.7 secs Computing kpt #: 327 total cpu time spent up to now is 445.7 secs Computing kpt #: 328 total cpu time spent up to now is 446.8 secs Computing kpt #: 329 total cpu time spent up to now is 447.9 secs Computing kpt #: 330 total cpu time spent up to now is 449.0 secs Computing kpt #: 331 total cpu time spent up to now is 450.2 secs Computing kpt #: 332 total cpu time spent up to now is 451.4 secs Computing kpt #: 333 total cpu time spent up to now is 452.6 secs Computing kpt #: 334 total cpu time spent up to now is 453.9 secs Computing kpt #: 335 total cpu time spent up to now is 455.1 secs Computing kpt #: 336 total cpu time spent up to now is 456.3 secs Computing kpt #: 337 total cpu time spent up to now is 457.5 secs Computing kpt #: 338 total cpu time spent up to now is 458.7 secs Computing kpt #: 339 total cpu time spent up to now is 459.9 secs Computing kpt #: 340 total cpu time spent up to now is 460.9 secs Computing kpt #: 341 total cpu time spent up to now is 462.0 secs Computing kpt #: 342 total cpu time spent up to now is 463.1 secs Computing kpt #: 343 total cpu time spent up to now is 464.2 secs Computing kpt #: 344 total cpu time spent up to now is 465.2 secs Computing kpt #: 345 total cpu time spent up to now is 466.3 secs Computing kpt #: 346 total cpu time spent up to now is 467.5 secs Computing kpt #: 347 total cpu time spent up to now is 468.7 secs Computing kpt #: 348 total cpu time spent up to now is 469.9 secs Computing kpt #: 349 total cpu time spent up to now is 471.1 secs Computing kpt #: 350 total cpu time spent up to now is 472.3 secs Computing kpt #: 351 total cpu time spent up to now is 473.5 secs Computing kpt #: 352 total cpu time spent up to now is 475.0 secs Computing kpt #: 353 total cpu time spent up to now is 476.4 secs Computing kpt #: 354 total cpu time spent up to now is 477.6 secs Computing kpt #: 355 total cpu time spent up to now is 478.9 secs Computing kpt #: 356 total cpu time spent up to now is 480.1 secs Computing kpt #: 357 total cpu time spent up to now is 481.5 secs Computing kpt #: 358 total cpu time spent up to now is 482.8 secs Computing kpt #: 359 total cpu time spent up to now is 484.1 secs Computing kpt #: 360 total cpu time spent up to now is 485.3 secs Computing kpt #: 361 total cpu time spent up to now is 486.6 secs Computing kpt #: 362 total cpu time spent up to now is 487.8 secs Computing kpt #: 363 total cpu time spent up to now is 489.1 secs Computing kpt #: 364 total cpu time spent up to now is 490.3 secs Computing kpt #: 365 total cpu time spent up to now is 491.5 secs Computing kpt #: 366 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 493.1 secs Computing kpt #: 367 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 494.7 secs Computing kpt #: 368 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 496.2 secs ethr = 5.56E-11, avg # of iterations = 86.5 total cpu time spent up to now is 496.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7841 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1647 -2.1647 -0.9557 -0.9557 -0.8613 -0.8613 -0.8112 -0.8112 0.1147 0.1147 0.2399 0.2399 1.0700 1.0700 1.6401 1.6401 2.0900 2.0900 3.5618 3.5618 4.0685 4.0685 k = 0.0090 0.0091-0.0000 ( 7833 PWs) bands (ev): -11.1459 -11.1459 -10.7217 -10.7217 -2.1640 -2.1640 -0.9744 -0.9744 -0.8696 -0.8696 -0.7900 -0.7900 0.1093 0.1093 0.2329 0.2329 1.0755 1.0755 1.6459 1.6459 2.0912 2.0912 3.5627 3.5627 4.0731 4.0731 k = 0.0181 0.0182-0.0000 ( 7811 PWs) bands (ev): -11.1435 -11.1435 -10.7200 -10.7200 -2.1619 -2.1619 -1.0182 -1.0182 -0.8831 -0.8831 -0.7500 -0.7500 0.0927 0.0927 0.2133 0.2133 1.0917 1.0917 1.6632 1.6632 2.0947 2.0947 3.5653 3.5653 4.0864 4.0864 k = 0.0271 0.0273-0.0000 ( 7815 PWs) bands (ev): -11.1396 -11.1396 -10.7172 -10.7172 -2.1584 -2.1584 -1.0722 -1.0722 -0.9003 -0.9003 -0.7075 -0.7075 0.0628 0.0628 0.1843 0.1843 1.1184 1.1184 1.6914 1.6914 2.1003 2.1003 3.5697 3.5697 4.1069 4.1069 k = 0.0361 0.0364-0.0000 ( 7819 PWs) bands (ev): -11.1342 -11.1342 -10.7134 -10.7134 -2.1535 -2.1535 -1.1306 -1.1306 -0.9219 -0.9219 -0.6668 -0.6668 0.0170 0.0170 0.1509 0.1509 1.1549 1.1549 1.7299 1.7299 2.1080 2.1080 3.5758 3.5758 4.1305 4.1305 k = 0.0451 0.0455-0.0000 ( 7813 PWs) bands (ev): -11.1272 -11.1272 -10.7086 -10.7086 -2.1472 -2.1472 -1.1910 -1.1910 -0.9480 -0.9480 -0.6298 -0.6298 -0.0455 -0.0455 0.1167 0.1167 1.2006 1.2006 1.7778 1.7778 2.1174 2.1174 3.5837 3.5837 4.1243 4.1243 k = 0.0542 0.0545-0.0000 ( 7811 PWs) bands (ev): -11.1188 -11.1188 -10.7028 -10.7028 -2.1395 -2.1395 -1.2522 -1.2522 -0.9780 -0.9780 -0.5974 -0.5974 -0.1229 -0.1229 0.0828 0.0828 1.2545 1.2545 1.8341 1.8341 2.1283 2.1283 3.5932 3.5932 4.0806 4.0806 k = 0.0632 0.0636-0.0000 ( 7819 PWs) bands (ev): -11.1091 -11.1091 -10.6962 -10.6962 -2.1304 -2.1304 -1.3134 -1.3134 -1.0113 -1.0113 -0.5704 -0.5704 -0.2121 -0.2121 0.0490 0.0490 1.3160 1.3160 1.8979 1.8979 2.1407 2.1407 3.6044 3.6044 4.0402 4.0402 k = 0.0722 0.0727-0.0000 ( 7811 PWs) bands (ev): -11.0980 -11.0980 -10.6888 -10.6888 -2.1200 -2.1200 -1.3740 -1.3740 -1.0472 -1.0472 -0.5493 -0.5493 -0.3100 -0.3100 0.0151 0.0151 1.3841 1.3841 1.9684 1.9684 2.1544 2.1544 3.6172 3.6172 4.0079 4.0079 k = 0.0813 0.0818-0.0000 ( 7803 PWs) bands (ev): -11.0858 -11.0858 -10.6806 -10.6806 -2.1083 -2.1083 -1.4334 -1.4334 -1.0853 -1.0853 -0.5351 -0.5351 -0.4133 -0.4133 -0.0188 -0.0188 1.4581 1.4581 2.0446 2.0446 2.1694 2.1694 3.6316 3.6316 3.9845 3.9845 k = 0.0903 0.0909-0.0000 ( 7799 PWs) bands (ev): -11.0724 -11.0724 -10.6719 -10.6719 -2.0953 -2.0953 -1.4913 -1.4913 -1.1248 -1.1248 -0.5426 -0.5426 -0.5053 -0.5053 -0.0526 -0.0526 1.5371 1.5371 2.1259 2.1259 2.1858 2.1858 3.6476 3.6476 3.9702 3.9702 k = 0.0993 0.1000-0.0000 ( 7805 PWs) bands (ev): -11.0580 -11.0580 -10.6627 -10.6627 -2.0811 -2.0811 -1.5471 -1.5471 -1.1653 -1.1653 -0.6402 -0.6402 -0.5159 -0.5159 -0.0859 -0.0859 1.6203 1.6203 2.2016 2.2016 2.2133 2.2133 3.6652 3.6652 3.9648 3.9648 k = 0.1083 0.1091-0.0000 ( 7801 PWs) bands (ev): -11.0427 -11.0427 -10.6532 -10.6532 -2.0658 -2.0658 -1.6005 -1.6005 -1.2064 -1.2064 -0.7519 -0.7519 -0.5192 -0.5192 -0.1185 -0.1185 1.7071 1.7071 2.2214 2.2214 2.3018 2.3018 3.6843 3.6843 3.9679 3.9679 k = 0.1174 0.1182-0.0000 ( 7793 PWs) bands (ev): -11.0266 -11.0266 -10.6435 -10.6435 -2.0496 -2.0496 -1.6510 -1.6510 -1.2477 -1.2477 -0.8642 -0.8642 -0.5271 -0.5271 -0.1503 -0.1503 1.7966 1.7966 2.2414 2.2414 2.3946 2.3946 3.7047 3.7047 3.9785 3.9785 k = 0.1264 0.1273-0.0000 ( 7791 PWs) bands (ev): -11.0098 -11.0098 -10.6337 -10.6337 -2.0327 -2.0327 -1.6984 -1.6984 -1.2890 -1.2890 -0.9751 -0.9751 -0.5398 -0.5398 -0.1808 -0.1808 1.8881 1.8881 2.2625 2.2625 2.4901 2.4901 3.7264 3.7264 3.9958 3.9958 k = 0.1354 0.1364-0.0000 ( 7797 PWs) bands (ev): -10.9925 -10.9925 -10.6239 -10.6239 -2.0156 -2.0156 -1.7423 -1.7423 -1.3299 -1.3299 -1.0834 -1.0834 -0.5569 -0.5569 -0.2101 -0.2101 1.9808 1.9808 2.2847 2.2847 2.5876 2.5876 3.7489 3.7489 4.0184 4.0184 k = 0.1445 0.1455-0.0000 ( 7804 PWs) bands (ev): -10.9749 -10.9749 -10.6143 -10.6143 -1.9989 -1.9989 -1.7822 -1.7822 -1.3703 -1.3703 -1.1874 -1.1874 -0.5779 -0.5779 -0.2380 -0.2380 2.0739 2.0739 2.3081 2.3081 2.6864 2.6864 3.7720 3.7720 4.0446 4.0446 k = 0.1535 0.1545-0.0000 ( 7794 PWs) bands (ev): -10.9569 -10.9569 -10.6051 -10.6051 -1.9836 -1.9836 -1.8181 -1.8181 -1.4100 -1.4100 -1.2855 -1.2855 -0.6022 -0.6022 -0.2644 -0.2644 2.1662 2.1662 2.3325 2.3325 2.7859 2.7859 3.7952 3.7952 4.0729 4.0729 k = 0.1625 0.1636-0.0000 ( 7790 PWs) bands (ev): -10.9389 -10.9389 -10.5964 -10.5964 -1.9714 -1.9714 -1.8494 -1.8494 -1.4488 -1.4488 -1.3755 -1.3755 -0.6293 -0.6293 -0.2891 -0.2891 2.2569 2.2569 2.3581 2.3581 2.8852 2.8852 3.8179 3.8179 4.1014 4.1014 k = 0.1715 0.1727-0.0000 ( 7790 PWs) bands (ev): -10.9210 -10.9210 -10.5883 -10.5883 -1.9649 -1.9649 -1.8760 -1.8760 -1.4866 -1.4866 -1.4542 -1.4542 -0.6586 -0.6586 -0.3122 -0.3122 2.3444 2.3444 2.3850 2.3850 2.9833 2.9833 3.8397 3.8397 4.1285 4.1285 k = 0.1806 0.1818-0.0000 ( 7794 PWs) bands (ev): -10.9032 -10.9032 -10.5809 -10.5809 -1.9679 -1.9679 -1.8976 -1.8976 -1.5246 -1.5246 -1.5163 -1.5163 -0.6894 -0.6894 -0.3336 -0.3336 2.4085 2.4085 2.4322 2.4322 3.0791 3.0791 3.8598 3.8598 4.1533 4.1533 k = 0.1896 0.1909-0.0000 ( 7794 PWs) bands (ev): -10.8857 -10.8857 -10.5743 -10.5743 -1.9844 -1.9844 -1.9139 -1.9139 -1.5662 -1.5662 -1.5540 -1.5540 -0.7214 -0.7214 -0.3533 -0.3533 2.4375 2.4375 2.5099 2.5099 3.1712 3.1712 3.8774 3.8774 4.1766 4.1766 k = 0.1986 0.2000-0.0000 ( 7802 PWs) bands (ev): -10.8687 -10.8687 -10.5688 -10.5688 -2.0159 -2.0159 -1.9248 -1.9248 -1.5995 -1.5995 -1.5772 -1.5772 -0.7540 -0.7540 -0.3713 -0.3713 2.4655 2.4655 2.5827 2.5827 3.2580 3.2580 3.8915 3.8915 4.2005 4.2005 k = 0.2077 0.2091-0.0000 ( 7796 PWs) bands (ev): -10.8524 -10.8524 -10.5643 -10.5643 -2.0598 -2.0598 -1.9302 -1.9302 -1.6312 -1.6312 -1.5816 -1.5816 -0.7869 -0.7869 -0.3875 -0.3875 2.4935 2.4935 2.6484 2.6484 3.3378 3.3378 3.9013 3.9013 4.2262 4.2262 k = 0.2167 0.2182-0.0000 ( 7812 PWs) bands (ev): -10.8367 -10.8367 -10.5609 -10.5609 -2.1110 -2.1110 -1.9298 -1.9298 -1.6628 -1.6628 -1.5706 -1.5706 -0.8195 -0.8195 -0.4021 -0.4021 2.5211 2.5211 2.7062 2.7062 3.4086 3.4086 3.9059 3.9059 4.2533 4.2533 k = 0.2257 0.2273-0.0000 ( 7808 PWs) bands (ev): -10.8219 -10.8219 -10.5587 -10.5587 -2.1649 -2.1649 -1.9237 -1.9237 -1.6935 -1.6935 -1.5496 -1.5496 -0.8517 -0.8517 -0.4150 -0.4150 2.5480 2.5480 2.7556 2.7556 3.4690 3.4690 3.9048 3.9048 4.2807 4.2807 k = 0.2347 0.2364-0.0000 ( 7800 PWs) bands (ev): -10.8080 -10.8080 -10.5578 -10.5578 -2.2184 -2.2184 -1.9116 -1.9116 -1.7232 -1.7232 -1.5219 -1.5219 -0.8831 -0.8831 -0.4263 -0.4263 2.5740 2.5740 2.7966 2.7966 3.5178 3.5178 3.8978 3.8978 4.3079 4.3079 k = 0.2438 0.2455-0.0000 ( 7804 PWs) bands (ev): -10.7951 -10.7951 -10.5581 -10.5581 -2.2693 -2.2693 -1.8937 -1.8937 -1.7518 -1.7518 -1.4898 -1.4898 -0.9136 -0.9136 -0.4360 -0.4360 2.5984 2.5984 2.8295 2.8295 3.5548 3.5548 3.8851 3.8851 4.3348 4.3348 k = 0.2528 0.2546-0.0000 ( 7814 PWs) bands (ev): -10.7833 -10.7833 -10.5597 -10.5597 -2.3165 -2.3165 -1.8700 -1.8700 -1.7790 -1.7790 -1.4546 -1.4546 -0.9428 -0.9428 -0.4441 -0.4441 2.6209 2.6209 2.8552 2.8552 3.5806 3.5806 3.8673 3.8673 4.3609 4.3609 k = 0.2618 0.2636-0.0000 ( 7814 PWs) bands (ev): -10.7727 -10.7727 -10.5626 -10.5626 -2.3591 -2.3591 -1.8407 -1.8407 -1.8048 -1.8048 -1.4173 -1.4173 -0.9706 -0.9706 -0.4509 -0.4509 2.6410 2.6410 2.8744 2.8744 3.5966 3.5966 3.8451 3.8451 4.3840 4.3840 k = 0.2709 0.2727-0.0000 ( 7798 PWs) bands (ev): -10.7633 -10.7633 -10.5667 -10.5667 -2.3968 -2.3968 -1.8313 -1.8313 -1.8039 -1.8039 -1.3789 -1.3789 -0.9970 -0.9970 -0.4562 -0.4562 2.6582 2.6582 2.8881 2.8881 3.6042 3.6042 3.8193 3.8193 4.3928 4.3928 k = 0.2799 0.2818-0.0000 ( 7802 PWs) bands (ev): -10.7551 -10.7551 -10.5721 -10.5721 -2.4292 -2.4292 -1.8546 -1.8546 -1.7636 -1.7636 -1.3398 -1.3398 -1.0218 -1.0218 -0.4602 -0.4602 2.6721 2.6721 2.8973 2.8973 3.6052 3.6052 3.7908 3.7908 4.3750 4.3750 k = 0.2889 0.2909-0.0000 ( 7798 PWs) bands (ev): -10.7482 -10.7482 -10.5785 -10.5785 -2.4562 -2.4562 -1.8771 -1.8771 -1.7176 -1.7176 -1.3007 -1.3007 -1.0449 -1.0449 -0.4630 -0.4630 2.6825 2.6825 2.9029 2.9029 3.6011 3.6011 3.7602 3.7602 4.3504 4.3504 k = 0.2979 0.3000-0.0000 ( 7796 PWs) bands (ev): -10.7424 -10.7424 -10.5860 -10.5860 -2.4778 -2.4778 -1.8986 -1.8986 -1.6665 -1.6665 -1.2623 -1.2623 -1.0664 -1.0664 -0.4646 -0.4646 2.6892 2.6892 2.9056 2.9056 3.5931 3.5931 3.7283 3.7283 4.3291 4.3291 k = 0.3070 0.3091-0.0000 ( 7798 PWs) bands (ev): -10.7379 -10.7379 -10.5944 -10.5944 -2.4939 -2.4939 -1.9190 -1.9190 -1.6108 -1.6108 -1.2250 -1.2250 -1.0860 -1.0860 -0.4652 -0.4652 2.6925 2.6925 2.9062 2.9062 3.5823 3.5823 3.6958 3.6958 4.3137 4.3137 k = 0.3160 0.3182-0.0000 ( 7790 PWs) bands (ev): -10.7345 -10.7345 -10.6037 -10.6037 -2.5046 -2.5046 -1.9383 -1.9383 -1.5508 -1.5508 -1.1895 -1.1895 -1.1038 -1.1038 -0.4648 -0.4648 2.6927 2.6927 2.9052 2.9052 3.5696 3.5696 3.6633 3.6633 4.3049 4.3049 k = 0.3250 0.3273-0.0000 ( 7800 PWs) bands (ev): -10.7322 -10.7322 -10.6137 -10.6137 -2.5100 -2.5100 -1.9565 -1.9565 -1.4872 -1.4872 -1.1567 -1.1567 -1.1193 -1.1193 -0.4636 -0.4636 2.6905 2.6905 2.9031 2.9031 3.5555 3.5555 3.6312 3.6312 4.3032 4.3032 k = 0.3341 0.3364-0.0000 ( 7792 PWs) bands (ev): -10.7309 -10.7309 -10.6243 -10.6243 -2.5104 -2.5104 -1.9736 -1.9736 -1.4205 -1.4205 -1.1371 -1.1371 -1.1224 -1.1224 -0.4616 -0.4616 2.6869 2.6869 2.9002 2.9002 3.5405 3.5405 3.6001 3.6001 4.3084 4.3084 k = 0.3431 0.3455-0.0000 ( 7796 PWs) bands (ev): -10.7305 -10.7305 -10.6354 -10.6354 -2.5060 -2.5060 -1.9898 -1.9898 -1.3521 -1.3521 -1.1466 -1.1466 -1.0972 -1.0972 -0.4590 -0.4590 2.6828 2.6828 2.8969 2.8969 3.5250 3.5250 3.5705 3.5705 4.3201 4.3201 k = 0.3521 0.3546-0.0000 ( 7794 PWs) bands (ev): -10.7310 -10.7310 -10.6468 -10.6468 -2.4969 -2.4969 -2.0048 -2.0048 -1.2843 -1.2843 -1.1538 -1.1538 -1.0737 -1.0737 -0.4558 -0.4558 2.6793 2.6793 2.8935 2.8935 3.5091 3.5091 3.5429 3.5429 4.3375 4.3375 k = 0.3611 0.3636-0.0000 ( 7804 PWs) bands (ev): -10.7323 -10.7323 -10.6584 -10.6584 -2.4835 -2.4835 -2.0189 -2.0189 -1.2265 -1.2265 -1.1492 -1.1492 -1.0534 -1.0534 -0.4521 -0.4521 2.6776 2.6776 2.8900 2.8900 3.4928 3.4928 3.5179 3.5179 4.3597 4.3597 k = 0.3702 0.3727-0.0000 ( 7798 PWs) bands (ev): -10.7342 -10.7342 -10.6701 -10.6701 -2.4660 -2.4660 -2.0321 -2.0321 -1.2030 -1.2030 -1.1116 -1.1116 -1.0341 -1.0341 -0.4482 -0.4482 2.6784 2.6784 2.8867 2.8867 3.4761 3.4761 3.4962 3.4962 4.3860 4.3860 k = 0.3792 0.3818-0.0000 ( 7798 PWs) bands (ev): -10.7366 -10.7366 -10.6817 -10.6817 -2.4449 -2.4449 -2.0442 -2.0442 -1.2025 -1.2025 -1.0656 -1.0656 -1.0038 -1.0038 -0.4440 -0.4440 2.6827 2.6827 2.8836 2.8836 3.4590 3.4590 3.4781 3.4781 4.4152 4.4152 k = 0.3882 0.3909-0.0000 ( 7800 PWs) bands (ev): -10.7394 -10.7394 -10.6931 -10.6931 -2.4206 -2.4206 -2.0554 -2.0554 -1.2064 -1.2064 -1.0469 -1.0469 -0.9461 -0.9461 -0.4397 -0.4397 2.6907 2.6907 2.8807 2.8807 3.4427 3.4427 3.4629 3.4629 4.4466 4.4466 k = 0.3973 0.4000-0.0000 ( 7800 PWs) bands (ev): -10.7425 -10.7425 -10.7041 -10.7041 -2.3934 -2.3934 -2.0657 -2.0657 -1.2109 -1.2109 -1.0441 -1.0441 -0.8773 -0.8773 -0.4354 -0.4354 2.7028 2.7028 2.8782 2.8782 3.4282 3.4282 3.4496 3.4496 4.4791 4.4791 k = 0.4063 0.4091-0.0000 ( 7804 PWs) bands (ev): -10.7458 -10.7458 -10.7147 -10.7147 -2.3640 -2.3640 -2.0751 -2.0751 -1.2150 -1.2150 -1.0488 -1.0488 -0.8072 -0.8072 -0.4311 -0.4311 2.7188 2.7188 2.8759 2.8759 3.4162 3.4162 3.4378 3.4378 4.5120 4.5120 k = 0.4153 0.4182-0.0000 ( 7808 PWs) bands (ev): -10.7492 -10.7492 -10.7247 -10.7247 -2.3328 -2.3328 -2.0835 -2.0835 -1.2186 -1.2186 -1.0587 -1.0587 -0.7390 -0.7390 -0.4270 -0.4270 2.7383 2.7383 2.8740 2.8740 3.4070 3.4070 3.4274 3.4274 4.5443 4.5443 k = 0.4243 0.4273-0.0000 ( 7806 PWs) bands (ev): -10.7526 -10.7526 -10.7340 -10.7340 -2.3005 -2.3005 -2.0911 -2.0911 -1.2216 -1.2216 -1.0727 -1.0727 -0.6741 -0.6741 -0.4230 -0.4230 2.7606 2.7606 2.8724 2.8724 3.4006 3.4006 3.4183 3.4183 4.5754 4.5754 k = 0.4334 0.4364-0.0000 ( 7806 PWs) bands (ev): -10.7559 -10.7559 -10.7424 -10.7424 -2.2679 -2.2679 -2.0978 -2.0978 -1.2241 -1.2241 -1.0900 -1.0900 -0.6137 -0.6137 -0.4193 -0.4193 2.7848 2.7848 2.8711 2.8711 3.3966 3.3966 3.4104 3.4104 4.6047 4.6047 k = 0.4424 0.4455-0.0000 ( 7812 PWs) bands (ev): -10.7590 -10.7590 -10.7500 -10.7500 -2.2359 -2.2359 -2.1036 -2.1036 -1.2260 -1.2260 -1.1093 -1.1093 -0.5587 -0.5587 -0.4160 -0.4160 2.8099 2.8099 2.8700 2.8700 3.3945 3.3945 3.4042 3.4042 4.6314 4.6314 k = 0.4514 0.4546-0.0000 ( 7806 PWs) bands (ev): -10.7618 -10.7618 -10.7566 -10.7566 -2.2053 -2.2053 -2.1085 -2.1085 -1.2275 -1.2275 -1.1295 -1.1295 -0.5101 -0.5101 -0.4129 -0.4129 2.8345 2.8345 2.8692 2.8692 3.3927 3.3927 3.4006 3.4006 4.6551 4.6551 k = 0.4605 0.4636-0.0000 ( 7792 PWs) bands (ev): -10.7645 -10.7645 -10.7619 -10.7619 -2.1774 -2.1774 -2.1126 -2.1126 -1.2285 -1.2285 -1.1494 -1.1494 -0.4686 -0.4686 -0.4102 -0.4102 2.8570 2.8570 2.8690 2.8690 3.3899 3.3899 3.4004 3.4004 4.6754 4.6754 k = 0.4695 0.4727-0.0000 ( 7792 PWs) bands (ev): -10.7677 -10.7677 -10.7653 -10.7653 -2.1533 -2.1533 -2.1157 -2.1157 -1.2292 -1.2292 -1.1675 -1.1675 -0.4353 -0.4353 -0.4075 -0.4075 2.8671 2.8671 2.8785 2.8785 3.3869 3.3869 3.4021 3.4021 4.6917 4.6917 k = 0.4785 0.4818-0.0000 ( 7798 PWs) bands (ev): -10.7708 -10.7708 -10.7671 -10.7671 -2.1343 -2.1343 -2.1178 -2.1178 -1.2295 -1.2295 -1.1826 -1.1826 -0.4134 -0.4134 -0.4022 -0.4022 2.8672 2.8672 2.8940 2.8940 3.3845 3.3845 3.4043 3.4043 4.7032 4.7032 k = 0.4875 0.4909-0.0000 ( 7800 PWs) bands (ev): -10.7730 -10.7730 -10.7682 -10.7682 -2.1233 -2.1233 -2.1171 -2.1171 -1.2294 -1.2294 -1.1934 -1.1934 -0.4080 -0.4080 -0.3897 -0.3897 2.8670 2.8670 2.9049 2.9049 3.3829 3.3829 3.4061 3.4061 4.7075 4.7075 k = 0.4966 0.5000-0.0000 ( 7804 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2293 -1.2293 -1.1988 -1.1988 -0.4069 -0.4069 -0.3822 -0.3822 2.8670 2.8670 2.9101 2.9101 3.3821 3.3821 3.4071 3.4071 4.7080 4.7080 k = 0.4966 0.5000-0.0000 ( 7804 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2293 -1.2293 -1.1988 -1.1988 -0.4069 -0.4069 -0.3822 -0.3822 2.8670 2.8670 2.9101 2.9101 3.3821 3.3821 3.4071 3.4071 4.7080 4.7080 k = 0.4838 0.5000-0.0000 ( 7801 PWs) bands (ev): -10.7733 -10.7732 -10.7682 -10.7681 -2.1246 -2.1237 -2.1158 -2.1151 -1.2287 -1.2276 -1.1958 -1.1953 -0.4100 -0.4095 -0.3871 -0.3862 2.8656 2.8656 2.9068 2.9073 3.3822 3.3825 3.4067 3.4068 4.7066 4.7070 k = 0.4711 0.5000-0.0000 ( 7806 PWs) bands (ev): -10.7718 -10.7716 -10.7669 -10.7666 -2.1312 -2.1297 -2.1206 -2.1195 -1.2254 -1.2234 -1.1896 -1.1886 -0.4182 -0.4173 -0.3961 -0.3944 2.8615 2.8616 2.9008 2.9017 3.3823 3.3829 3.4063 3.4064 4.7029 4.7038 k = 0.4584 0.5000-0.0000 ( 7806 PWs) bands (ev): -10.7696 -10.7692 -10.7647 -10.7643 -2.1410 -2.1395 -2.1274 -2.1263 -1.2197 -1.2169 -1.1806 -1.1794 -0.4315 -0.4301 -0.4092 -0.4066 2.8549 2.8549 2.8922 2.8936 3.3826 3.3834 3.4060 3.4062 4.6969 4.6983 k = 0.4456 0.5000-0.0000 ( 7806 PWs) bands (ev): -10.7665 -10.7660 -10.7618 -10.7612 -2.1536 -2.1520 -2.1366 -2.1356 -1.2119 -1.2083 -1.1693 -1.1678 -0.4496 -0.4480 -0.4261 -0.4229 2.8459 2.8460 2.8814 2.8831 3.3831 3.3842 3.4060 3.4062 4.6889 4.6908 k = 0.4329 0.5000-0.0000 ( 7808 PWs) bands (ev): -10.7626 -10.7620 -10.7581 -10.7574 -2.1684 -2.1669 -2.1481 -2.1473 -1.2023 -1.1981 -1.1562 -1.1546 -0.4723 -0.4707 -0.4467 -0.4431 2.8350 2.8350 2.8688 2.8708 3.3839 3.3853 3.4065 3.4068 4.6788 4.6812 k = 0.4202 0.5000-0.0000 ( 7802 PWs) bands (ev): -10.7579 -10.7573 -10.7536 -10.7528 -2.1850 -2.1835 -2.1616 -2.1609 -1.1913 -1.1866 -1.1418 -1.1402 -0.4992 -0.4977 -0.4709 -0.4669 2.8224 2.8224 2.8547 2.8570 3.3854 3.3869 3.4078 3.4081 4.6670 4.6697 k = 0.4074 0.5000-0.0000 ( 7791 PWs) bands (ev): -10.7526 -10.7518 -10.7483 -10.7474 -2.2031 -2.2016 -2.1768 -2.1763 -1.1797 -1.1746 -1.1269 -1.1253 -0.5300 -0.5287 -0.4984 -0.4942 2.8087 2.8088 2.8397 2.8421 3.3876 3.3893 3.4100 3.4103 4.6536 4.6565 k = 0.3947 0.5000-0.0000 ( 7791 PWs) bands (ev): -10.7465 -10.7457 -10.7424 -10.7414 -2.2222 -2.2208 -2.1935 -2.1931 -1.1681 -1.1625 -1.1119 -1.1104 -0.5643 -0.5631 -0.5289 -0.5246 2.7942 2.7944 2.8243 2.8269 3.3906 3.3925 3.4133 3.4138 4.6388 4.6418 k = 0.3820 0.5000-0.0000 ( 7790 PWs) bands (ev): -10.7397 -10.7388 -10.7358 -10.7347 -2.2421 -2.2407 -2.2112 -2.2109 -1.1571 -1.1511 -1.0977 -1.0962 -0.6014 -0.6005 -0.5620 -0.5575 2.7796 2.7799 2.8090 2.8117 3.3947 3.3967 3.4181 3.4187 4.6229 4.6261 k = 0.3692 0.5000-0.0000 ( 7792 PWs) bands (ev): -10.7324 -10.7314 -10.7285 -10.7273 -2.2624 -2.2611 -2.2297 -2.2294 -1.1475 -1.1412 -1.0848 -1.0834 -0.6407 -0.6401 -0.5970 -0.5924 2.7652 2.7656 2.7944 2.7971 3.4000 3.4021 3.4245 3.4251 4.6062 4.6094 k = 0.3565 0.5000-0.0000 ( 7791 PWs) bands (ev): -10.7244 -10.7234 -10.7207 -10.7194 -2.2830 -2.2817 -2.2487 -2.2485 -1.1402 -1.1335 -1.0742 -1.0729 -0.6816 -0.6813 -0.6332 -0.6286 2.7517 2.7523 2.7810 2.7836 3.4065 3.4086 3.4326 3.4333 4.5890 4.5922 k = 0.3438 0.5000-0.0000 ( 7797 PWs) bands (ev): -10.7160 -10.7149 -10.7123 -10.7110 -2.3036 -2.3024 -2.2680 -2.2678 -1.1360 -1.1291 -1.0667 -1.0656 -0.7229 -0.7229 -0.6698 -0.6652 2.7395 2.7402 2.7692 2.7717 3.4144 3.4165 3.4424 3.4432 4.5715 4.5748 k = 0.3310 0.5000-0.0000 ( 7799 PWs) bands (ev): -10.7070 -10.7059 -10.7035 -10.7021 -2.3240 -2.3229 -2.2873 -2.2872 -1.1359 -1.1289 -1.0637 -1.0627 -0.7637 -0.7633 -0.7058 -0.7012 2.7291 2.7299 2.7594 2.7618 3.4236 3.4257 3.4541 3.4550 4.5541 4.5574 k = 0.3183 0.5000-0.0000 ( 7806 PWs) bands (ev): -10.6976 -10.6965 -10.6942 -10.6928 -2.3442 -2.3431 -2.3066 -2.3065 -1.1408 -1.1338 -1.0666 -1.0658 -0.8019 -0.8012 -0.7400 -0.7356 2.7208 2.7218 2.7520 2.7543 3.4343 3.4363 3.4676 3.4686 4.5371 4.5404 k = 0.3056 0.5000-0.0000 ( 7801 PWs) bands (ev): -10.6879 -10.6867 -10.6845 -10.6831 -2.3639 -2.3628 -2.3256 -2.3256 -1.1516 -1.1447 -1.0772 -1.0766 -0.8356 -0.8346 -0.7715 -0.7674 2.7151 2.7161 2.7473 2.7495 3.4463 3.4483 3.4828 3.4841 4.5207 4.5240 k = 0.2928 0.5000-0.0000 ( 7792 PWs) bands (ev): -10.6778 -10.6766 -10.6745 -10.6731 -2.3831 -2.3821 -2.3443 -2.3443 -1.1686 -1.1621 -1.0966 -1.0962 -0.8634 -0.8622 -0.7996 -0.7960 2.7121 2.7133 2.7455 2.7476 3.4598 3.4617 3.4999 3.5012 4.5052 4.5085 k = 0.2801 0.5000-0.0000 ( 7785 PWs) bands (ev): -10.6675 -10.6663 -10.6643 -10.6628 -2.4017 -2.4007 -2.3626 -2.3626 -1.1917 -1.1858 -1.1248 -1.1245 -0.8851 -0.8838 -0.8242 -0.8212 2.7121 2.7133 2.7467 2.7487 3.4746 3.4765 3.5187 3.5201 4.4909 4.4943 k = 0.2674 0.5000-0.0000 ( 7785 PWs) bands (ev): -10.6570 -10.6558 -10.6539 -10.6524 -2.4197 -2.4188 -2.3805 -2.3805 -1.2203 -1.2150 -1.1599 -1.1596 -0.9020 -0.9007 -0.8458 -0.8434 2.7151 2.7165 2.7511 2.7530 3.4909 3.4927 3.5391 3.5407 4.4781 4.4815 k = 0.2547 0.5000-0.0000 ( 7783 PWs) bands (ev): -10.6464 -10.6453 -10.6434 -10.6419 -2.4371 -2.4362 -2.3979 -2.3979 -1.2532 -1.2487 -1.1997 -1.1994 -0.9160 -0.9149 -0.8651 -0.8633 2.7213 2.7227 2.7585 2.7603 3.5086 3.5102 3.5611 3.5628 4.4669 4.4703 k = 0.2419 0.5000-0.0000 ( 7792 PWs) bands (ev): -10.6357 -10.6346 -10.6328 -10.6313 -2.4538 -2.4530 -2.4149 -2.4149 -1.2891 -1.2853 -1.2419 -1.2416 -0.9289 -0.9280 -0.8831 -0.8819 2.7304 2.7320 2.7689 2.7705 3.5278 3.5293 3.5848 3.5866 4.4575 4.4609 k = 0.2292 0.5000-0.0000 ( 7794 PWs) bands (ev): -10.6250 -10.6240 -10.6223 -10.6208 -2.4699 -2.4692 -2.4314 -2.4314 -1.3266 -1.3234 -1.2849 -1.2846 -0.9418 -0.9411 -0.9007 -0.9000 2.7425 2.7441 2.7820 2.7835 3.5485 3.5499 3.6101 3.6120 4.4500 4.4534 k = 0.2165 0.5000-0.0000 ( 7800 PWs) bands (ev): -10.6145 -10.6135 -10.6118 -10.6104 -2.4854 -2.4847 -2.4475 -2.4475 -1.3646 -1.3620 -1.3275 -1.3271 -0.9555 -0.9551 -0.9185 -0.9182 2.7570 2.7588 2.7975 2.7989 3.5711 3.5724 3.6371 3.6392 4.4445 4.4480 k = 0.2037 0.5000-0.0000 ( 7801 PWs) bands (ev): -10.6040 -10.6031 -10.6015 -10.6001 -2.5003 -2.4997 -2.4633 -2.4632 -1.4020 -1.3999 -1.3687 -1.3684 -0.9704 -0.9702 -0.9370 -0.9370 2.7739 2.7757 2.8150 2.8163 3.5957 3.5968 3.6659 3.6681 4.4411 4.4445 k = 0.1910 0.5000-0.0000 ( 7797 PWs) bands (ev): -10.5938 -10.5930 -10.5914 -10.5901 -2.5147 -2.5141 -2.4786 -2.4786 -1.4381 -1.4364 -1.4080 -1.4077 -0.9866 -0.9866 -0.9566 -0.9564 2.7925 2.7944 2.8340 2.8352 3.6226 3.6236 3.6968 3.6991 4.4396 4.4429 k = 0.1783 0.5000-0.0000 ( 7799 PWs) bands (ev): -10.5839 -10.5831 -10.5816 -10.5803 -2.5285 -2.5279 -2.4937 -2.4936 -1.4721 -1.4709 -1.4448 -1.4445 -1.0043 -1.0040 -0.9771 -0.9768 2.8124 2.8144 2.8540 2.8550 3.6522 3.6529 3.7299 3.7323 4.4399 4.4431 k = 0.1655 0.5000-0.0000 ( 7797 PWs) bands (ev): -10.5743 -10.5736 -10.5722 -10.5709 -2.5418 -2.5413 -2.5085 -2.5083 -1.5036 -1.5027 -1.4787 -1.4785 -1.0232 -1.0227 -0.9985 -0.9981 2.8332 2.8352 2.8743 2.8753 3.6847 3.6853 3.7655 3.7679 4.4420 4.4449 k = 0.1528 0.5000-0.0000 ( 7795 PWs) bands (ev): -10.5652 -10.5645 -10.5632 -10.5620 -2.5546 -2.5541 -2.5229 -2.5228 -1.5322 -1.5316 -1.5095 -1.5092 -1.0431 -1.0423 -1.0207 -1.0201 2.8542 2.8562 2.8944 2.8953 3.7206 3.7210 3.8037 3.8062 4.4456 4.4480 k = 0.1401 0.5000-0.0000 ( 7797 PWs) bands (ev): -10.5565 -10.5559 -10.5547 -10.5535 -2.5668 -2.5663 -2.5370 -2.5368 -1.5576 -1.5572 -1.5369 -1.5367 -1.0636 -1.0627 -1.0434 -1.0427 2.8750 2.8770 2.9137 2.9146 3.7600 3.7603 3.8447 3.8473 4.4503 4.4517 k = 0.1273 0.5000-0.0000 ( 7801 PWs) bands (ev): -10.5484 -10.5478 -10.5467 -10.5456 -2.5783 -2.5779 -2.5506 -2.5504 -1.5797 -1.5796 -1.5610 -1.5608 -1.0844 -1.0833 -1.0662 -1.0655 2.8951 2.8971 2.9319 2.9326 3.8032 3.8034 3.8887 3.8913 4.4554 4.4558 k = 0.1146 0.5000-0.0000 ( 7799 PWs) bands (ev): -10.5408 -10.5403 -10.5393 -10.5383 -2.5892 -2.5887 -2.5637 -2.5636 -1.5985 -1.5985 -1.5817 -1.5815 -1.1053 -1.1040 -1.0890 -1.0882 2.9140 2.9160 2.9484 2.9491 3.8503 3.8503 3.9355 3.9381 4.4585 4.4606 k = 0.1019 0.5000-0.0000 ( 7799 PWs) bands (ev): -10.5339 -10.5335 -10.5325 -10.5316 -2.5992 -2.5988 -2.5762 -2.5760 -1.6142 -1.6140 -1.5992 -1.5990 -1.1257 -1.1243 -1.1112 -1.1104 2.9316 2.9335 2.9630 2.9637 3.9009 3.9010 3.9848 3.9874 4.4609 4.4634 k = 0.0891 0.5000-0.0000 ( 7803 PWs) bands (ev): -10.5276 -10.5273 -10.5265 -10.5256 -2.6083 -2.6079 -2.5879 -2.5877 -1.6269 -1.6265 -1.6136 -1.6133 -1.1452 -1.1436 -1.1325 -1.1317 2.9475 2.9493 2.9756 2.9763 3.9550 3.9551 4.0363 4.0389 4.4627 4.4652 k = 0.0764 0.5000-0.0000 ( 7807 PWs) bands (ev): -10.5221 -10.5219 -10.5211 -10.5203 -2.6164 -2.6160 -2.5987 -2.5985 -1.6366 -1.6362 -1.6252 -1.6248 -1.1633 -1.1617 -1.1524 -1.1515 2.9615 2.9633 2.9861 2.9869 4.0118 4.0120 4.0890 4.0916 4.4635 4.4661 k = 0.0637 0.5000-0.0000 ( 7789 PWs) bands (ev): -10.5173 -10.5172 -10.5166 -10.5159 -2.6233 -2.6229 -2.6084 -2.6082 -1.6439 -1.6434 -1.6342 -1.6339 -1.1796 -1.1779 -1.1705 -1.1695 2.9738 2.9754 2.9945 2.9953 4.0706 4.0708 4.1418 4.1444 4.4631 4.4658 k = 0.0509 0.5000-0.0000 ( 7785 PWs) bands (ev): -10.5134 -10.5133 -10.5128 -10.5122 -2.6288 -2.6285 -2.6169 -2.6166 -1.6489 -1.6483 -1.6412 -1.6407 -1.1936 -1.1919 -1.1863 -1.1852 2.9841 2.9856 3.0008 3.0016 4.1302 4.1302 4.1929 4.1957 4.4612 4.4642 k = 0.0382 0.5000-0.0000 ( 7780 PWs) bands (ev): -10.5102 -10.5102 -10.5099 -10.5093 -2.6330 -2.6326 -2.6239 -2.6237 -1.6521 -1.6515 -1.6463 -1.6458 -1.2049 -1.2031 -1.1993 -1.1981 2.9925 2.9940 3.0052 3.0060 4.1883 4.1887 4.2397 4.2428 4.4578 4.4612 k = 0.0255 0.5000-0.0000 ( 7769 PWs) bands (ev): -10.5080 -10.5079 -10.5078 -10.5073 -2.6356 -2.6352 -2.6295 -2.6292 -1.6539 -1.6532 -1.6500 -1.6494 -1.2129 -1.2113 -1.2092 -1.2079 2.9991 3.0005 3.0076 3.0085 4.2418 4.2428 4.2786 4.2822 4.4535 4.4575 k = 0.0127 0.5000-0.0000 ( 7765 PWs) bands (ev): -10.5066 -10.5065 -10.5064 -10.5061 -2.6365 -2.6362 -2.6335 -2.6332 -1.6544 -1.6538 -1.6524 -1.6519 -1.2175 -1.2159 -1.2157 -1.2143 3.0039 3.0051 3.0081 3.0092 4.2846 4.2866 4.3038 4.3077 4.4512 4.4553 k = 0.0000 0.5000-0.0000 ( 7772 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6359 -2.6359 -2.6355 -2.6355 -1.6539 -1.6539 -1.6533 -1.6533 -1.2185 -1.2185 -1.2170 -1.2170 3.0069 3.0069 3.0081 3.0081 4.3074 4.3074 4.3107 4.3107 4.4566 4.4575 k = 0.0000 0.5000-0.0000 ( 7772 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6359 -2.6359 -2.6355 -2.6355 -1.6539 -1.6539 -1.6533 -1.6533 -1.2185 -1.2185 -1.2170 -1.2170 3.0069 3.0069 3.0081 3.0081 4.3074 4.3074 4.3107 4.3107 4.4566 4.4584 k = 0.0000 0.5000 0.0127 ( 7774 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6359 -2.6359 -2.6355 -2.6355 -1.6539 -1.6539 -1.6533 -1.6533 -1.2185 -1.2185 -1.2170 -1.2170 3.0080 3.0080 3.0091 3.0091 4.3049 4.3049 4.3082 4.3082 4.4568 4.4586 k = 0.0000 0.5000 0.0254 ( 7768 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6359 -2.6359 -2.6356 -2.6356 -1.6539 -1.6539 -1.6533 -1.6533 -1.2185 -1.2185 -1.2170 -1.2170 3.0112 3.0112 3.0124 3.0124 4.2976 4.2976 4.3007 4.3007 4.4559 4.4561 k = 0.0000 0.5000 0.0381 ( 7768 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6359 -2.6359 -2.6356 -2.6356 -1.6539 -1.6539 -1.6533 -1.6533 -1.2186 -1.2186 -1.2171 -1.2171 3.0165 3.0165 3.0177 3.0177 4.2858 4.2858 4.2887 4.2887 4.4554 4.4586 k = 0.0000 0.5000 0.0508 ( 7774 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6359 -2.6359 -2.6356 -2.6356 -1.6539 -1.6539 -1.6533 -1.6533 -1.2186 -1.2186 -1.2171 -1.2171 3.0237 3.0237 3.0248 3.0248 4.2701 4.2701 4.2727 4.2727 4.4547 4.4572 k = 0.0000 0.5000 0.0635 ( 7776 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6359 -2.6359 -2.6356 -2.6356 -1.6539 -1.6539 -1.6533 -1.6533 -1.2187 -1.2187 -1.2172 -1.2172 3.0324 3.0324 3.0336 3.0336 4.2511 4.2511 4.2534 4.2534 4.4541 4.4559 k = 0.0000 0.5000 0.0762 ( 7782 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6360 -2.6360 -2.6357 -2.6357 -1.6539 -1.6539 -1.6533 -1.6533 -1.2188 -1.2188 -1.2173 -1.2173 3.0424 3.0424 3.0436 3.0436 4.2300 4.2300 4.2319 4.2319 4.4537 4.4543 k = 0.0000 0.5000 0.0888 ( 7786 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6360 -2.6360 -2.6357 -2.6357 -1.6539 -1.6539 -1.6533 -1.6533 -1.2189 -1.2189 -1.2174 -1.2174 3.0532 3.0532 3.0544 3.0544 4.2075 4.2075 4.2091 4.2091 4.4532 4.4533 k = 0.0000 0.5000 0.1015 ( 7786 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6360 -2.6360 -2.6357 -2.6357 -1.6539 -1.6539 -1.6533 -1.6533 -1.2190 -1.2190 -1.2175 -1.2175 3.0643 3.0643 3.0656 3.0656 4.1850 4.1850 4.1863 4.1863 4.4538 4.4558 k = 0.0000 0.5000 0.1142 ( 7780 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6361 -2.6361 -2.6357 -2.6357 -1.6539 -1.6539 -1.6533 -1.6533 -1.2191 -1.2191 -1.2176 -1.2176 3.0753 3.0753 3.0766 3.0766 4.1634 4.1634 4.1644 4.1644 4.4527 4.4531 k = 0.0000 0.5000 0.1269 ( 7790 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6361 -2.6361 -2.6358 -2.6358 -1.6539 -1.6539 -1.6533 -1.6533 -1.2192 -1.2192 -1.2177 -1.2177 3.0854 3.0854 3.0867 3.0867 4.1439 4.1439 4.1447 4.1447 4.4529 4.4546 k = 0.0000 0.5000 0.1396 ( 7790 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6361 -2.6361 -2.6358 -2.6358 -1.6539 -1.6539 -1.6533 -1.6533 -1.2192 -1.2192 -1.2177 -1.2177 3.0940 3.0940 3.0954 3.0954 4.1275 4.1275 4.1280 4.1280 4.4526 4.4531 k = 0.0000 0.5000 0.1523 ( 7796 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6361 -2.6361 -2.6358 -2.6358 -1.6539 -1.6539 -1.6533 -1.6533 -1.2193 -1.2193 -1.2178 -1.2178 3.1007 3.1007 3.1021 3.1021 4.1151 4.1151 4.1154 4.1154 4.4524 4.4529 k = 0.0000 0.5000 0.1650 ( 7792 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6361 -2.6361 -2.6358 -2.6358 -1.6539 -1.6539 -1.6533 -1.6533 -1.2193 -1.2193 -1.2178 -1.2178 3.1050 3.1050 3.1063 3.1063 4.1073 4.1073 4.1075 4.1075 4.4526 4.4531 k = 0.0000 0.5000 0.1777 ( 7780 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6361 -2.6361 -2.6358 -2.6358 -1.6539 -1.6539 -1.6533 -1.6533 -1.2193 -1.2193 -1.2178 -1.2178 3.1064 3.1064 3.1078 3.1078 4.1047 4.1047 4.1048 4.1048 4.4523 4.4525 k = 0.0000 0.5000 0.1777 ( 7780 PWs) bands (ev): -10.5061 -10.5061 -10.5059 -10.5059 -2.6361 -2.6361 -2.6358 -2.6358 -1.6539 -1.6539 -1.6533 -1.6533 -1.2193 -1.2193 -1.2178 -1.2178 3.1064 3.1064 3.1078 3.1078 4.1047 4.1047 4.1048 4.1048 4.4524 4.4539 k = 0.0127 0.5000 0.1777 ( 7778 PWs) bands (ev): -10.5066 -10.5065 -10.5064 -10.5061 -2.6368 -2.6365 -2.6338 -2.6335 -1.6544 -1.6538 -1.6524 -1.6519 -1.2184 -1.2168 -1.2165 -1.2151 3.1029 3.1044 3.1075 3.1088 4.0971 4.0978 4.1010 4.1020 4.4338 4.4359 k = 0.0255 0.5000 0.1777 ( 7778 PWs) bands (ev): -10.5080 -10.5079 -10.5078 -10.5073 -2.6358 -2.6355 -2.6298 -2.6295 -1.6539 -1.6533 -1.6500 -1.6494 -1.2138 -1.2121 -1.2101 -1.2088 3.0970 3.0986 3.1063 3.1075 4.0787 4.0799 4.0878 4.0895 4.4154 4.4172 k = 0.0382 0.5000 0.1777 ( 7774 PWs) bands (ev): -10.5102 -10.5102 -10.5099 -10.5093 -2.6333 -2.6329 -2.6242 -2.6240 -1.6521 -1.6515 -1.6463 -1.6458 -1.2057 -1.2040 -1.2002 -1.1990 3.0887 3.0905 3.1026 3.1037 4.0502 4.0516 4.0664 4.0687 4.4005 4.4020 k = 0.0509 0.5000 0.1777 ( 7782 PWs) bands (ev): -10.5133 -10.5133 -10.5128 -10.5122 -2.6291 -2.6288 -2.6172 -2.6169 -1.6489 -1.6483 -1.6412 -1.6407 -1.1945 -1.1928 -1.1871 -1.1861 3.0780 3.0799 3.0964 3.0974 4.0136 4.0150 4.0381 4.0408 4.3904 4.3915 k = 0.0637 0.5000 0.1777 ( 7774 PWs) bands (ev): -10.5173 -10.5172 -10.5166 -10.5159 -2.6236 -2.6232 -2.6087 -2.6085 -1.6438 -1.6433 -1.6342 -1.6339 -1.1805 -1.1788 -1.1714 -1.1704 3.0649 3.0669 3.0876 3.0885 3.9713 3.9726 4.0045 4.0075 4.3848 4.3854 k = 0.0764 0.5000 0.1777 ( 7776 PWs) bands (ev): -10.5221 -10.5219 -10.5211 -10.5203 -2.6167 -2.6163 -2.5990 -2.5988 -1.6366 -1.6362 -1.6251 -1.6248 -1.1642 -1.1626 -1.1533 -1.1524 3.0494 3.0516 3.0762 3.0771 3.9260 3.9271 3.9673 3.9705 4.3826 4.3829 k = 0.0891 0.5000 0.1777 ( 7770 PWs) bands (ev): -10.5276 -10.5273 -10.5265 -10.5256 -2.6086 -2.6082 -2.5882 -2.5880 -1.6268 -1.6265 -1.6136 -1.6133 -1.1461 -1.1445 -1.1334 -1.1326 3.0317 3.0339 3.0621 3.0630 3.8799 3.8807 3.9279 3.9313 4.3831 4.3832 k = 0.1019 0.5000 0.1777 ( 7776 PWs) bands (ev): -10.5339 -10.5335 -10.5325 -10.5316 -2.5995 -2.5991 -2.5765 -2.5763 -1.6142 -1.6140 -1.5992 -1.5989 -1.1266 -1.1252 -1.1121 -1.1113 3.0117 3.0140 3.0455 3.0464 3.8344 3.8350 3.8877 3.8912 4.3854 4.3858 k = 0.1146 0.5000 0.1777 ( 7776 PWs) bands (ev): -10.5408 -10.5403 -10.5393 -10.5383 -2.5894 -2.5890 -2.5640 -2.5638 -1.5985 -1.5984 -1.5817 -1.5815 -1.1062 -1.1049 -1.0899 -1.0892 2.9899 2.9922 3.0264 3.0274 3.7908 3.7912 3.8478 3.8513 4.3893 4.3900 k = 0.1273 0.5000 0.1777 ( 7770 PWs) bands (ev): -10.5484 -10.5478 -10.5467 -10.5456 -2.5786 -2.5781 -2.5509 -2.5507 -1.5796 -1.5795 -1.5610 -1.5608 -1.0854 -1.0843 -1.0672 -1.0665 2.9665 2.9688 3.0052 3.0063 3.7497 3.7498 3.8089 3.8124 4.3946 4.3956 k = 0.1401 0.5000 0.1777 ( 7774 PWs) bands (ev): -10.5565 -10.5559 -10.5547 -10.5535 -2.5670 -2.5665 -2.5372 -2.5371 -1.5575 -1.5572 -1.5369 -1.5367 -1.0645 -1.0636 -1.0443 -1.0437 2.9419 2.9442 2.9823 2.9834 3.7112 3.7114 3.7716 3.7751 4.4010 4.4023 k = 0.1528 0.5000 0.1777 ( 7776 PWs) bands (ev): -10.5652 -10.5645 -10.5632 -10.5620 -2.5548 -2.5543 -2.5232 -2.5230 -1.5321 -1.5315 -1.5094 -1.5092 -1.0440 -1.0433 -1.0217 -1.0211 2.9167 2.9190 2.9581 2.9594 3.6756 3.6761 3.7361 3.7395 4.4086 4.4102 k = 0.1655 0.5000 0.1777 ( 7778 PWs) bands (ev): -10.5743 -10.5736 -10.5722 -10.5709 -2.5421 -2.5415 -2.5087 -2.5086 -1.5035 -1.5026 -1.4786 -1.4784 -1.0242 -1.0237 -0.9995 -0.9990 2.8914 2.8936 2.9333 2.9347 3.6429 3.6436 3.7025 3.7058 4.4173 4.4191 k = 0.1783 0.5000 0.1777 ( 7772 PWs) bands (ev): -10.5839 -10.5831 -10.5816 -10.5803 -2.5288 -2.5282 -2.4940 -2.4939 -1.4721 -1.4708 -1.4447 -1.4445 -1.0053 -1.0050 -0.9781 -0.9778 2.8666 2.8687 2.9086 2.9100 3.6129 3.6138 3.6709 3.6740 4.4270 4.4290 k = 0.1910 0.5000 0.1777 ( 7778 PWs) bands (ev): -10.5938 -10.5930 -10.5914 -10.5901 -2.5149 -2.5143 -2.4789 -2.4788 -1.4380 -1.4364 -1.4080 -1.4077 -0.9876 -0.9876 -0.9576 -0.9574 2.8428 2.8449 2.8845 2.8860 3.5853 3.5864 3.6411 3.6441 4.4378 4.4399 k = 0.2037 0.5000 0.1777 ( 7776 PWs) bands (ev): -10.6040 -10.6031 -10.6015 -10.6001 -2.5006 -2.4999 -2.4635 -2.4634 -1.4020 -1.3999 -1.3687 -1.3684 -0.9714 -0.9712 -0.9380 -0.9379 2.8207 2.8226 2.8616 2.8633 3.5599 3.5613 3.6130 3.6158 4.4495 4.4518 k = 0.2165 0.5000 0.1777 ( 7780 PWs) bands (ev): -10.6144 -10.6135 -10.6118 -10.6104 -2.4856 -2.4849 -2.4477 -2.4477 -1.3646 -1.3620 -1.3274 -1.3271 -0.9565 -0.9560 -0.9195 -0.9191 2.8007 2.8025 2.8407 2.8425 3.5365 3.5380 3.5865 3.5891 4.4623 4.4647 k = 0.2292 0.5000 0.1777 ( 7782 PWs) bands (ev): -10.6250 -10.6240 -10.6223 -10.6208 -2.4701 -2.4693 -2.4316 -2.4316 -1.3266 -1.3234 -1.2849 -1.2846 -0.9428 -0.9421 -0.9016 -0.9009 2.7832 2.7849 2.8221 2.8240 3.5147 3.5164 3.5615 3.5640 4.4760 4.4784 k = 0.2419 0.5000 0.1777 ( 7790 PWs) bands (ev): -10.6357 -10.6346 -10.6328 -10.6313 -2.4540 -2.4532 -2.4151 -2.4151 -1.2891 -1.2853 -1.2419 -1.2416 -0.9298 -0.9289 -0.8840 -0.8828 2.7686 2.7702 2.8062 2.8083 3.4945 3.4963 3.5380 3.5403 4.4907 4.4930 k = 0.2547 0.5000 0.1777 ( 7786 PWs) bands (ev): -10.6464 -10.6453 -10.6434 -10.6419 -2.4372 -2.4364 -2.3981 -2.3981 -1.2533 -1.2487 -1.1997 -1.1994 -0.9169 -0.9157 -0.8659 -0.8642 2.7572 2.7587 2.7933 2.7956 3.4758 3.4778 3.5160 3.5181 4.5063 4.5083 k = 0.2674 0.5000 0.1777 ( 7786 PWs) bands (ev): -10.6570 -10.6558 -10.6539 -10.6524 -2.4198 -2.4189 -2.3807 -2.3807 -1.2204 -1.2152 -1.1600 -1.1598 -0.9028 -0.9015 -0.8466 -0.8442 2.7489 2.7503 2.7837 2.7861 3.4584 3.4605 3.4955 3.4974 4.5226 4.5243 k = 0.2801 0.5000 0.1777 ( 7778 PWs) bands (ev): -10.6675 -10.6663 -10.6643 -10.6628 -2.4018 -2.4009 -2.3628 -2.3628 -1.1919 -1.1860 -1.1250 -1.1247 -0.8858 -0.8845 -0.8249 -0.8219 2.7441 2.7453 2.7775 2.7799 3.4424 3.4446 3.4765 3.4782 4.5395 4.5408 k = 0.2928 0.5000 0.1777 ( 7780 PWs) bands (ev): -10.6778 -10.6766 -10.6745 -10.6731 -2.3832 -2.3822 -2.3445 -2.3444 -1.1688 -1.1623 -1.0969 -1.0965 -0.8640 -0.8628 -0.8002 -0.7966 2.7424 2.7436 2.7745 2.7772 3.4278 3.4301 3.4591 3.4607 4.5570 4.5578 k = 0.3056 0.5000 0.1777 ( 7780 PWs) bands (ev): -10.6879 -10.6867 -10.6845 -10.6831 -2.3640 -2.3629 -2.3257 -2.3257 -1.1519 -1.1450 -1.0776 -1.0770 -0.8361 -0.8351 -0.7720 -0.7679 2.7440 2.7450 2.7749 2.7776 3.4145 3.4169 3.4433 3.4447 4.5749 4.5751 k = 0.3183 0.5000 0.1777 ( 7780 PWs) bands (ev): -10.6976 -10.6965 -10.6942 -10.6927 -2.3443 -2.3432 -2.3067 -2.3066 -1.1412 -1.1342 -1.0671 -1.0663 -0.8022 -0.8015 -0.7404 -0.7360 2.7484 2.7493 2.7783 2.7812 3.4026 3.4051 3.4293 3.4305 4.5927 4.5929 k = 0.3310 0.5000 0.1777 ( 7790 PWs) bands (ev): -10.7070 -10.7059 -10.7035 -10.7021 -2.3241 -2.3230 -2.2874 -2.2873 -1.1364 -1.1293 -1.0642 -1.0633 -0.7639 -0.7635 -0.7061 -0.7015 2.7555 2.7562 2.7846 2.7875 3.3921 3.3947 3.4169 3.4180 4.6103 4.6110 k = 0.3438 0.5000 0.1777 ( 7790 PWs) bands (ev): -10.7160 -10.7149 -10.7123 -10.7110 -2.3037 -2.3025 -2.2681 -2.2679 -1.1365 -1.1296 -1.0673 -1.0662 -0.7231 -0.7230 -0.6701 -0.6655 2.7649 2.7655 2.7933 2.7964 3.3830 3.3856 3.4064 3.4073 4.6278 4.6288 k = 0.3565 0.5000 0.1777 ( 7790 PWs) bands (ev): -10.7244 -10.7234 -10.7207 -10.7194 -2.2831 -2.2818 -2.2488 -2.2486 -1.1407 -1.1341 -1.0748 -1.0735 -0.6817 -0.6814 -0.6335 -0.6288 2.7761 2.7766 2.8043 2.8074 3.3752 3.3778 3.3976 3.3984 4.6449 4.6463 k = 0.3692 0.5000 0.1777 ( 7782 PWs) bands (ev): -10.7324 -10.7314 -10.7285 -10.7273 -2.2625 -2.2612 -2.2298 -2.2295 -1.1481 -1.1417 -1.0854 -1.0840 -0.6408 -0.6402 -0.5972 -0.5926 2.7888 2.7891 2.8170 2.8201 3.3688 3.3713 3.3905 3.3912 4.6615 4.6632 k = 0.3820 0.5000 0.1777 ( 7778 PWs) bands (ev): -10.7397 -10.7388 -10.7358 -10.7347 -2.2421 -2.2407 -2.2113 -2.2109 -1.1577 -1.1516 -1.0983 -1.0968 -0.6014 -0.6006 -0.5621 -0.5577 2.8023 2.8025 2.8309 2.8340 3.3637 3.3661 3.3851 3.3856 4.6773 4.6792 k = 0.3947 0.5000 0.1777 ( 7778 PWs) bands (ev): -10.7465 -10.7457 -10.7424 -10.7414 -2.2222 -2.2208 -2.1935 -2.1931 -1.1687 -1.1630 -1.1126 -1.1110 -0.5643 -0.5632 -0.5290 -0.5247 2.8163 2.8163 2.8455 2.8486 3.3597 3.3620 3.3811 3.3816 4.6922 4.6942 k = 0.4074 0.5000 0.1777 ( 7780 PWs) bands (ev): -10.7526 -10.7518 -10.7483 -10.7474 -2.2031 -2.2016 -2.1769 -2.1763 -1.1803 -1.1751 -1.1275 -1.1259 -0.5301 -0.5287 -0.4985 -0.4943 2.8301 2.8301 2.8604 2.8633 3.3568 3.3589 3.3784 3.3788 4.7059 4.7079 k = 0.4202 0.5000 0.1777 ( 7780 PWs) bands (ev): -10.7579 -10.7573 -10.7536 -10.7528 -2.1850 -2.1835 -2.1616 -2.1609 -1.1919 -1.1872 -1.1424 -1.1408 -0.4993 -0.4977 -0.4710 -0.4670 2.8432 2.8433 2.8749 2.8776 3.3548 3.3567 3.3768 3.3771 4.7183 4.7203 k = 0.4329 0.5000 0.1777 ( 7768 PWs) bands (ev): -10.7626 -10.7620 -10.7581 -10.7574 -2.1684 -2.1669 -2.1481 -2.1473 -1.2028 -1.1986 -1.1568 -1.1552 -0.4723 -0.4707 -0.4468 -0.4431 2.8553 2.8555 2.8886 2.8910 3.3535 3.3552 3.3761 3.3764 4.7293 4.7311 k = 0.4456 0.5000 0.1777 ( 7768 PWs) bands (ev): -10.7664 -10.7660 -10.7618 -10.7612 -2.1536 -2.1520 -2.1366 -2.1356 -1.2124 -1.2089 -1.1699 -1.1684 -0.4496 -0.4481 -0.4261 -0.4230 2.8659 2.8661 2.9009 2.9029 3.3528 3.3542 3.3760 3.3762 4.7385 4.7402 k = 0.4584 0.5000 0.1777 ( 7782 PWs) bands (ev): -10.7695 -10.7692 -10.7647 -10.7643 -2.1410 -2.1395 -2.1274 -2.1263 -1.2203 -1.2174 -1.1812 -1.1799 -0.4315 -0.4302 -0.4092 -0.4067 2.8746 2.8747 2.9114 2.9130 3.3525 3.3536 3.3764 3.3765 4.7461 4.7474 k = 0.4711 0.5000 0.1777 ( 7782 PWs) bands (ev): -10.7718 -10.7716 -10.7669 -10.7666 -2.1312 -2.1297 -2.1206 -2.1195 -1.2260 -1.2239 -1.1901 -1.1892 -0.4183 -0.4173 -0.3962 -0.3944 2.8810 2.8811 2.9198 2.9209 3.3524 3.3531 3.3769 3.3770 4.7518 4.7527 k = 0.4838 0.5000 0.1777 ( 7778 PWs) bands (ev): -10.7733 -10.7732 -10.7682 -10.7681 -2.1246 -2.1237 -2.1158 -2.1151 -1.2292 -1.2281 -1.1963 -1.1958 -0.4101 -0.4096 -0.3871 -0.3862 2.8850 2.8850 2.9257 2.9263 3.3524 3.3528 3.3774 3.3775 4.7555 4.7559 k = 0.4966 0.5000 0.1777 ( 7768 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2299 -1.2299 -1.1994 -1.1994 -0.4070 -0.4070 -0.3822 -0.3822 2.8863 2.8863 2.9289 2.9289 3.3524 3.3524 3.3779 3.3779 4.7572 4.7572 k = 0.4966 0.5000 0.1777 ( 7768 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2299 -1.2299 -1.1994 -1.1994 -0.4070 -0.4070 -0.3822 -0.3822 2.8863 2.8863 2.9289 2.9289 3.3524 3.3524 3.3779 3.3779 4.7572 4.7572 k = 0.4875 0.4909 0.1777 ( 7776 PWs) bands (ev): -10.7730 -10.7730 -10.7682 -10.7682 -2.1233 -2.1233 -2.1171 -2.1171 -1.2300 -1.2300 -1.1940 -1.1940 -0.4080 -0.4080 -0.3897 -0.3897 2.8864 2.8864 2.9239 2.9239 3.3531 3.3531 3.3768 3.3768 4.7556 4.7556 k = 0.4785 0.4818 0.1777 ( 7772 PWs) bands (ev): -10.7708 -10.7708 -10.7671 -10.7671 -2.1343 -2.1343 -2.1178 -2.1178 -1.2300 -1.2300 -1.1832 -1.1832 -0.4135 -0.4135 -0.4023 -0.4023 2.8864 2.8864 2.9134 2.9134 3.3548 3.3548 3.3746 3.3746 4.7517 4.7517 k = 0.4695 0.4727 0.1777 ( 7784 PWs) bands (ev): -10.7677 -10.7677 -10.7653 -10.7653 -2.1533 -2.1533 -2.1157 -2.1157 -1.2297 -1.2297 -1.1681 -1.1681 -0.4354 -0.4354 -0.4076 -0.4076 2.8863 2.8863 2.8984 2.8984 3.3574 3.3574 3.3719 3.3719 4.7447 4.7447 k = 0.4605 0.4636 0.1777 ( 7780 PWs) bands (ev): -10.7645 -10.7645 -10.7619 -10.7619 -2.1774 -2.1774 -2.1126 -2.1126 -1.2291 -1.2291 -1.1499 -1.1499 -0.4687 -0.4687 -0.4102 -0.4102 2.8778 2.8778 2.8880 2.8880 3.3608 3.3608 3.3693 3.3693 4.7346 4.7346 k = 0.4514 0.4546 0.1777 ( 7780 PWs) bands (ev): -10.7618 -10.7618 -10.7566 -10.7566 -2.2054 -2.2054 -2.1085 -2.1085 -1.2281 -1.2281 -1.1300 -1.1300 -0.5102 -0.5102 -0.4130 -0.4130 2.8564 2.8564 2.8880 2.8880 3.3636 3.3636 3.3688 3.3688 4.7218 4.7218 k = 0.4424 0.4455 0.1777 ( 7768 PWs) bands (ev): -10.7590 -10.7590 -10.7500 -10.7500 -2.2359 -2.2359 -2.1036 -2.1036 -1.2267 -1.2267 -1.1097 -1.1097 -0.5588 -0.5588 -0.4160 -0.4160 2.8330 2.8330 2.8885 2.8885 3.3637 3.3637 3.3732 3.3732 4.7066 4.7066 k = 0.4334 0.4364 0.1777 ( 7762 PWs) bands (ev): -10.7559 -10.7559 -10.7424 -10.7424 -2.2680 -2.2680 -2.0978 -2.0978 -1.2248 -1.2248 -1.0904 -1.0904 -0.6138 -0.6138 -0.4194 -0.4194 2.8094 2.8094 2.8893 2.8893 3.3642 3.3642 3.3800 3.3800 4.6893 4.6893 k = 0.4243 0.4273 0.1777 ( 7782 PWs) bands (ev): -10.7526 -10.7526 -10.7340 -10.7340 -2.3006 -2.3006 -2.0911 -2.0911 -1.2224 -1.2224 -1.0732 -1.0732 -0.6743 -0.6743 -0.4231 -0.4231 2.7870 2.7870 2.8904 2.8904 3.3665 3.3665 3.3882 3.3882 4.6702 4.6702 k = 0.4153 0.4182 0.1777 ( 7780 PWs) bands (ev): -10.7492 -10.7492 -10.7247 -10.7247 -2.3328 -2.3328 -2.0835 -2.0835 -1.2194 -1.2194 -1.0591 -1.0591 -0.7392 -0.7392 -0.4270 -0.4270 2.7668 2.7668 2.8917 2.8917 3.3711 3.3711 3.3975 3.3975 4.6497 4.6497 k = 0.4063 0.4091 0.1777 ( 7776 PWs) bands (ev): -10.7458 -10.7458 -10.7147 -10.7147 -2.3640 -2.3640 -2.0751 -2.0751 -1.2159 -1.2159 -1.0492 -1.0492 -0.8074 -0.8074 -0.4312 -0.4312 2.7499 2.7499 2.8933 2.8933 3.3782 3.3782 3.4080 3.4080 4.6282 4.6282 k = 0.3973 0.4000 0.1777 ( 7784 PWs) bands (ev): -10.7425 -10.7425 -10.7041 -10.7041 -2.3935 -2.3935 -2.0657 -2.0657 -1.2118 -1.2118 -1.0445 -1.0445 -0.8775 -0.8775 -0.4354 -0.4354 2.7369 2.7369 2.8951 2.8951 3.3879 3.3879 3.4196 3.4196 4.6061 4.6061 k = 0.3882 0.3909 0.1777 ( 7780 PWs) bands (ev): -10.7394 -10.7394 -10.6931 -10.6931 -2.4206 -2.4206 -2.0554 -2.0554 -1.2074 -1.2074 -1.0473 -1.0473 -0.9464 -0.9464 -0.4398 -0.4398 2.7285 2.7285 2.8973 2.8973 3.4000 3.4000 3.4322 3.4322 4.5839 4.5839 k = 0.3792 0.3818 0.1777 ( 7776 PWs) bands (ev): -10.7366 -10.7366 -10.6817 -10.6817 -2.4450 -2.4450 -2.0442 -2.0442 -1.2035 -1.2035 -1.0661 -1.0661 -1.0041 -1.0041 -0.4441 -0.4441 2.7248 2.7248 2.8997 2.8997 3.4145 3.4145 3.4457 3.4457 4.5620 4.5620 k = 0.3702 0.3727 0.1777 ( 7772 PWs) bands (ev): -10.7342 -10.7342 -10.6701 -10.6701 -2.4661 -2.4661 -2.0321 -2.0321 -1.2037 -1.2037 -1.1125 -1.1125 -1.0344 -1.0344 -0.4483 -0.4483 2.7258 2.7258 2.9024 2.9024 3.4309 3.4309 3.4600 3.4600 4.5405 4.5405 k = 0.3611 0.3636 0.1777 ( 7778 PWs) bands (ev): -10.7323 -10.7323 -10.6584 -10.6584 -2.4835 -2.4835 -2.0189 -2.0189 -1.2266 -1.2266 -1.1509 -1.1509 -1.0536 -1.0536 -0.4522 -0.4522 2.7311 2.7311 2.9053 2.9053 3.4490 3.4490 3.4751 3.4751 4.5180 4.5180 k = 0.3521 0.3546 0.1777 ( 7778 PWs) bands (ev): -10.7310 -10.7310 -10.6468 -10.6468 -2.4969 -2.4969 -2.0048 -2.0048 -1.2843 -1.2843 -1.1557 -1.1557 -1.0739 -1.0739 -0.4558 -0.4558 2.7402 2.7402 2.9083 2.9083 3.4681 3.4681 3.4907 3.4907 4.4905 4.4905 k = 0.3431 0.3455 0.1777 ( 7778 PWs) bands (ev): -10.7305 -10.7305 -10.6354 -10.6354 -2.5060 -2.5060 -1.9897 -1.9897 -1.3522 -1.3522 -1.1485 -1.1485 -1.0974 -1.0974 -0.4590 -0.4590 2.7522 2.7522 2.9113 2.9113 3.4877 3.4877 3.5066 3.5066 4.4574 4.4574 k = 0.3341 0.3364 0.1777 ( 7768 PWs) bands (ev): -10.7309 -10.7309 -10.6243 -10.6243 -2.5105 -2.5105 -1.9736 -1.9736 -1.4208 -1.4208 -1.1388 -1.1388 -1.1228 -1.1228 -0.4617 -0.4617 2.7662 2.7662 2.9142 2.9142 3.5071 3.5071 3.5225 3.5225 4.4215 4.4215 k = 0.3250 0.3273 0.1777 ( 7768 PWs) bands (ev): -10.7322 -10.7322 -10.6137 -10.6137 -2.5101 -2.5101 -1.9565 -1.9565 -1.4875 -1.4875 -1.1568 -1.1568 -1.1214 -1.1214 -0.4637 -0.4637 2.7811 2.7811 2.9167 2.9167 3.5257 3.5257 3.5380 3.5380 4.3850 4.3850 k = 0.3160 0.3182 0.1777 ( 7776 PWs) bands (ev): -10.7345 -10.7345 -10.6037 -10.6037 -2.5046 -2.5046 -1.9383 -1.9383 -1.5512 -1.5512 -1.1895 -1.1895 -1.1061 -1.1061 -0.4649 -0.4649 2.7960 2.7960 2.9185 2.9185 3.5427 3.5427 3.5524 3.5524 4.3492 4.3492 k = 0.3070 0.3091 0.1777 ( 7772 PWs) bands (ev): -10.7379 -10.7379 -10.5944 -10.5944 -2.4939 -2.4939 -1.9190 -1.9190 -1.6112 -1.6112 -1.2250 -1.2250 -1.0885 -1.0885 -0.4653 -0.4653 2.8097 2.8097 2.9194 2.9194 3.5572 3.5572 3.5651 3.5651 4.3154 4.3154 k = 0.2979 0.3000 0.1777 ( 7778 PWs) bands (ev): -10.7424 -10.7424 -10.5860 -10.5860 -2.4778 -2.4778 -1.8986 -1.8986 -1.6670 -1.6670 -1.2622 -1.2622 -1.0690 -1.0690 -0.4647 -0.4647 2.8213 2.8213 2.9187 2.9187 3.5677 3.5677 3.5757 3.5757 4.2848 4.2848 k = 0.2889 0.2909 0.1777 ( 7782 PWs) bands (ev): -10.7482 -10.7482 -10.5785 -10.5785 -2.4563 -2.4563 -1.8771 -1.8771 -1.7181 -1.7181 -1.3006 -1.3006 -1.0478 -1.0478 -0.4631 -0.4631 2.8303 2.8303 2.9161 2.9161 3.5723 3.5723 3.5842 3.5842 4.2584 4.2584 k = 0.2799 0.2818 0.1777 ( 7774 PWs) bands (ev): -10.7551 -10.7551 -10.5721 -10.5721 -2.4293 -2.4293 -1.8546 -1.8546 -1.7642 -1.7642 -1.3396 -1.3396 -1.0248 -1.0248 -0.4603 -0.4603 2.8362 2.8362 2.9107 2.9107 3.5701 3.5701 3.5896 3.5896 4.2371 4.2371 k = 0.2709 0.2727 0.1777 ( 7774 PWs) bands (ev): -10.7633 -10.7633 -10.5667 -10.5667 -2.3969 -2.3969 -1.8314 -1.8314 -1.8045 -1.8045 -1.3787 -1.3787 -1.0003 -1.0003 -0.4563 -0.4563 2.8385 2.8385 2.9020 2.9020 3.5611 3.5611 3.5900 3.5900 4.2210 4.2210 k = 0.2618 0.2636 0.1777 ( 7790 PWs) bands (ev): -10.7727 -10.7727 -10.5626 -10.5626 -2.3592 -2.3592 -1.8414 -1.8414 -1.8048 -1.8048 -1.4171 -1.4171 -0.9741 -0.9741 -0.4510 -0.4510 2.8371 2.8371 2.8892 2.8892 3.5453 3.5453 3.5839 3.5839 4.2100 4.2100 k = 0.2528 0.2546 0.1777 ( 7780 PWs) bands (ev): -10.7833 -10.7833 -10.5597 -10.5597 -2.3166 -2.3166 -1.8707 -1.8707 -1.7790 -1.7790 -1.4543 -1.4543 -0.9465 -0.9465 -0.4443 -0.4443 2.8312 2.8312 2.8722 2.8722 3.5233 3.5233 3.5696 3.5696 4.2030 4.2030 k = 0.2438 0.2455 0.1777 ( 7782 PWs) bands (ev): -10.7951 -10.7951 -10.5581 -10.5581 -2.2694 -2.2694 -1.8946 -1.8946 -1.7517 -1.7517 -1.4895 -1.4895 -0.9175 -0.9175 -0.4361 -0.4361 2.8185 2.8185 2.8528 2.8528 3.4958 3.4958 3.5455 3.5455 4.1987 4.1987 k = 0.2347 0.2364 0.1777 ( 7784 PWs) bands (ev): -10.8080 -10.8080 -10.5578 -10.5578 -2.2184 -2.2184 -1.9126 -1.9126 -1.7232 -1.7232 -1.5216 -1.5216 -0.8874 -0.8874 -0.4264 -0.4264 2.7939 2.7939 2.8355 2.8355 3.4640 3.4640 3.5102 3.5102 4.1955 4.1955 k = 0.2257 0.2273 0.1777 ( 7792 PWs) bands (ev): -10.8219 -10.8219 -10.5587 -10.5587 -2.1650 -2.1650 -1.9247 -1.9247 -1.6935 -1.6935 -1.5493 -1.5493 -0.8563 -0.8563 -0.4151 -0.4151 2.7563 2.7563 2.8212 2.8212 3.4288 3.4288 3.4632 3.4632 4.1916 4.1916 k = 0.2167 0.2182 0.1777 ( 7788 PWs) bands (ev): -10.8367 -10.8367 -10.5609 -10.5609 -2.1111 -2.1111 -1.9309 -1.9309 -1.6628 -1.6628 -1.5703 -1.5703 -0.8244 -0.8244 -0.4022 -0.4022 2.7079 2.7079 2.8077 2.8077 3.3899 3.3899 3.4058 3.4058 4.1856 4.1856 k = 0.2077 0.2091 0.1777 ( 7780 PWs) bands (ev): -10.8524 -10.8524 -10.5643 -10.5643 -2.0599 -2.0599 -1.9314 -1.9314 -1.6312 -1.6312 -1.5813 -1.5813 -0.7920 -0.7920 -0.3877 -0.3877 2.6504 2.6504 2.7938 2.7938 3.3316 3.3316 3.3559 3.3559 4.1764 4.1764 k = 0.1986 0.2000 0.1777 ( 7772 PWs) bands (ev): -10.8687 -10.8687 -10.5688 -10.5688 -2.0160 -2.0160 -1.9261 -1.9261 -1.5994 -1.5994 -1.5770 -1.5770 -0.7595 -0.7595 -0.3714 -0.3714 2.5844 2.5844 2.7795 2.7795 3.2538 3.2538 3.3157 3.3157 4.1640 4.1640 k = 0.1896 0.1909 0.1777 ( 7778 PWs) bands (ev): -10.8857 -10.8857 -10.5743 -10.5743 -1.9844 -1.9844 -1.9153 -1.9153 -1.5660 -1.5660 -1.5538 -1.5538 -0.7272 -0.7272 -0.3535 -0.3535 2.5111 2.5111 2.7650 2.7650 3.1680 3.1680 3.2762 3.2762 4.1488 4.1488 k = 0.1806 0.1818 0.1777 ( 7790 PWs) bands (ev): -10.9032 -10.9032 -10.5809 -10.5809 -1.9679 -1.9679 -1.8990 -1.8990 -1.5246 -1.5246 -1.5161 -1.5161 -0.6956 -0.6956 -0.3338 -0.3338 2.4316 2.4316 2.7504 2.7504 3.0766 3.0766 3.2373 3.2373 4.1310 4.1310 k = 0.1715 0.1727 0.1777 ( 7798 PWs) bands (ev): -10.9210 -10.9210 -10.5883 -10.5883 -1.9648 -1.9648 -1.8776 -1.8776 -1.4867 -1.4867 -1.4540 -1.4540 -0.6651 -0.6651 -0.3124 -0.3124 2.3470 2.3470 2.7358 2.7358 2.9813 2.9813 3.1992 3.1992 4.1102 4.1102 k = 0.1625 0.1636 0.1777 ( 7798 PWs) bands (ev): -10.9389 -10.9389 -10.5964 -10.5964 -1.9713 -1.9713 -1.8511 -1.8511 -1.4488 -1.4488 -1.3753 -1.3753 -0.6362 -0.6362 -0.2893 -0.2893 2.2586 2.2586 2.7216 2.7216 2.8836 2.8836 3.1622 3.1622 4.0864 4.0864 k = 0.1535 0.1545 0.1777 ( 7800 PWs) bands (ev): -10.9569 -10.9569 -10.6051 -10.6051 -1.9834 -1.9834 -1.8199 -1.8199 -1.4100 -1.4100 -1.2853 -1.2853 -0.6094 -0.6094 -0.2645 -0.2645 2.1675 2.1675 2.7077 2.7077 2.7846 2.7846 3.1266 3.1266 4.0605 4.0605 k = 0.1445 0.1455 0.1777 ( 7804 PWs) bands (ev): -10.9748 -10.9748 -10.6143 -10.6143 -1.9987 -1.9987 -1.7843 -1.7843 -1.3704 -1.3704 -1.1872 -1.1872 -0.5854 -0.5854 -0.2382 -0.2382 2.0749 2.0749 2.6848 2.6848 2.6950 2.6950 3.0926 3.0926 4.0341 4.0341 k = 0.1354 0.1364 0.1777 ( 7810 PWs) bands (ev): -10.9925 -10.9925 -10.6239 -10.6239 -2.0154 -2.0154 -1.7445 -1.7445 -1.3300 -1.3300 -1.0831 -1.0831 -0.5648 -0.5648 -0.2103 -0.2103 1.9817 1.9817 2.5865 2.5865 2.6818 2.6818 3.0602 3.0602 4.0093 4.0093 k = 0.1264 0.1273 0.1777 ( 7808 PWs) bands (ev): -11.0098 -11.0098 -10.6337 -10.6337 -2.0325 -2.0325 -1.7008 -1.7008 -1.2891 -1.2891 -0.9749 -0.9749 -0.5480 -0.5480 -0.1810 -0.1810 1.8888 1.8888 2.4892 2.4892 2.6697 2.6697 3.0297 3.0297 3.9878 3.9878 k = 0.1174 0.1182 0.1777 ( 7814 PWs) bands (ev): -11.0266 -11.0266 -10.6435 -10.6435 -2.0494 -2.0494 -1.6536 -1.6536 -1.2478 -1.2478 -0.8639 -0.8639 -0.5356 -0.5356 -0.1504 -0.1504 1.7972 1.7972 2.3938 2.3938 2.6582 2.6582 3.0010 3.0010 3.9714 3.9714 k = 0.1083 0.1091 0.1777 ( 7818 PWs) bands (ev): -11.0427 -11.0427 -10.6532 -10.6532 -2.0656 -2.0656 -1.6033 -1.6033 -1.2065 -1.2065 -0.7516 -0.7516 -0.5279 -0.5279 -0.1187 -0.1187 1.7076 1.7076 2.3010 2.3010 2.6473 2.6473 2.9744 2.9744 3.9614 3.9614 k = 0.0993 0.1000 0.1777 ( 7812 PWs) bands (ev): -11.0580 -11.0580 -10.6628 -10.6628 -2.0809 -2.0809 -1.5501 -1.5501 -1.1654 -1.1654 -0.6401 -0.6401 -0.5246 -0.5246 -0.0860 -0.0860 1.6208 1.6208 2.2114 2.2114 2.6370 2.6370 2.9497 2.9497 3.9591 3.9591 k = 0.0903 0.0909 0.1777 ( 7808 PWs) bands (ev): -11.0724 -11.0724 -10.6719 -10.6719 -2.0951 -2.0951 -1.4945 -1.4945 -1.1249 -1.1249 -0.5466 -0.5466 -0.5100 -0.5100 -0.0527 -0.0527 1.5375 1.5375 2.1256 2.1256 2.6272 2.6272 2.9270 2.9270 3.9652 3.9652 k = 0.0813 0.0818 0.1777 ( 7820 PWs) bands (ev): -11.0858 -11.0858 -10.6806 -10.6806 -2.1081 -2.1081 -1.4369 -1.4369 -1.0854 -1.0854 -0.5437 -0.5437 -0.4135 -0.4135 -0.0189 -0.0189 1.4584 1.4584 2.0443 2.0443 2.6179 2.6179 2.9064 2.9064 3.9803 3.9803 k = 0.0722 0.0727 0.1777 ( 7820 PWs) bands (ev): -11.0980 -11.0980 -10.6888 -10.6888 -2.1198 -2.1198 -1.3777 -1.3777 -1.0475 -1.0475 -0.5581 -0.5581 -0.3099 -0.3099 0.0150 0.0150 1.3844 1.3844 1.9680 1.9680 2.6090 2.6090 2.8879 2.8879 4.0046 4.0046 k = 0.0632 0.0636 0.1777 ( 7824 PWs) bands (ev): -11.1091 -11.1091 -10.6962 -10.6962 -2.1302 -2.1302 -1.3173 -1.3173 -1.0116 -1.0116 -0.5792 -0.5792 -0.2120 -0.2120 0.0489 0.0489 1.3163 1.3163 1.8976 1.8976 2.6006 2.6006 2.8715 2.8715 4.0377 4.0377 k = 0.0542 0.0545 0.1777 ( 7824 PWs) bands (ev): -11.1188 -11.1188 -10.7028 -10.7028 -2.1393 -2.1393 -1.2564 -1.2564 -0.9784 -0.9784 -0.6061 -0.6061 -0.1228 -0.1228 0.0827 0.0827 1.2548 1.2548 1.8338 1.8338 2.5927 2.5927 2.8571 2.8571 4.0790 4.0790 k = 0.0451 0.0455 0.1777 ( 7812 PWs) bands (ev): -11.1272 -11.1272 -10.7086 -10.7086 -2.1469 -2.1469 -1.1953 -1.1953 -0.9486 -0.9486 -0.6382 -0.6382 -0.0455 -0.0455 0.1167 0.1167 1.2008 1.2008 1.7775 1.7775 2.5853 2.5853 2.8449 2.8449 4.1244 4.1244 k = 0.0361 0.0364 0.1777 ( 7816 PWs) bands (ev): -11.1342 -11.1342 -10.7134 -10.7134 -2.1532 -2.1532 -1.1350 -1.1350 -0.9229 -0.9229 -0.6749 -0.6749 0.0170 0.0170 0.1509 0.1509 1.1551 1.1551 1.7296 1.7296 2.5786 2.5786 2.8349 2.8349 4.1330 4.1330 k = 0.0271 0.0273 0.1777 ( 7824 PWs) bands (ev): -11.1396 -11.1396 -10.7172 -10.7172 -2.1581 -2.1581 -1.0765 -1.0765 -0.9020 -0.9020 -0.7150 -0.7150 0.0626 0.0626 0.1844 0.1844 1.1186 1.1186 1.6911 1.6911 2.5730 2.5730 2.8271 2.8271 4.1083 4.1083 k = 0.0181 0.0182 0.1777 ( 7836 PWs) bands (ev): -11.1435 -11.1435 -10.7200 -10.7200 -2.1616 -2.1616 -1.0219 -1.0219 -0.8865 -0.8865 -0.7566 -0.7566 0.0925 0.0925 0.2133 0.2133 1.0919 1.0919 1.6629 1.6629 2.5687 2.5687 2.8214 2.8214 4.0871 4.0871 k = 0.0090 0.0091 0.1777 ( 7838 PWs) bands (ev): -11.1459 -11.1459 -10.7217 -10.7217 -2.1637 -2.1637 -0.9766 -0.9766 -0.8769 -0.8769 -0.7943 -0.7943 0.1091 0.1091 0.2329 0.2329 1.0757 1.0757 1.6456 1.6456 2.5660 2.5660 2.8181 2.8181 4.0735 4.0735 k = 0.0000 0.0000 0.1777 ( 7838 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1644 -2.1644 -0.9561 -0.9561 -0.8735 -0.8735 -0.8123 -0.8123 0.1145 0.1145 0.2399 0.2399 1.0702 1.0702 1.6398 1.6398 2.5650 2.5650 2.8169 2.8169 4.0689 4.0689 k = 0.0000 0.0000 0.1777 ( 7838 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1644 -2.1644 -0.9561 -0.9561 -0.8735 -0.8735 -0.8123 -0.8123 0.1145 0.1145 0.2399 0.2399 1.0702 1.0702 1.6398 1.6398 2.5650 2.5650 2.8169 2.8169 4.0689 4.0689 k = 0.0000 0.0000 0.1650 ( 7833 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1645 -2.1645 -0.9561 -0.9561 -0.8734 -0.8733 -0.8123 -0.8123 0.1145 0.1145 0.2399 0.2399 1.0702 1.0702 1.6398 1.6398 2.5452 2.5462 2.8385 2.8397 4.0689 4.0689 k = 0.0000 0.0000 0.1523 ( 7831 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1645 -2.1645 -0.9561 -0.9560 -0.8729 -0.8729 -0.8123 -0.8123 0.1145 0.1145 0.2399 0.2399 1.0702 1.0702 1.6398 1.6398 2.5001 2.5015 2.8914 2.8933 4.0688 4.0689 k = 0.0000 0.0000 0.1396 ( 7819 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1645 -2.1645 -0.9561 -0.9560 -0.8722 -0.8721 -0.8122 -0.8122 0.1145 0.1145 0.2399 0.2399 1.0702 1.0702 1.6398 1.6398 2.4462 2.4477 2.9587 2.9609 4.0688 4.0689 k = 0.0000 0.0000 0.1269 ( 7821 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1645 -2.1645 -0.9561 -0.9559 -0.8713 -0.8711 -0.8121 -0.8121 0.1145 0.1145 0.2399 0.2399 1.0702 1.0702 1.6398 1.6398 2.3912 2.3927 3.0321 3.0346 4.0688 4.0689 k = 0.0000 0.0000 0.1142 ( 7841 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1645 -2.1645 -0.9560 -0.9559 -0.8701 -0.8700 -0.8120 -0.8120 0.1145 0.1146 0.2399 0.2399 1.0702 1.0702 1.6398 1.6398 2.3382 2.3396 3.1080 3.1106 4.0687 4.0689 k = 0.0000 0.0000 0.1015 ( 7827 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1645 -2.1645 -0.9560 -0.9558 -0.8688 -0.8687 -0.8119 -0.8119 0.1145 0.1146 0.2399 0.2399 1.0701 1.0701 1.6399 1.6399 2.2888 2.2901 3.1838 3.1865 4.0687 4.0689 k = 0.0000 0.0000 0.0888 ( 7831 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1646 -2.1646 -0.9559 -0.9558 -0.8675 -0.8673 -0.8118 -0.8118 0.1145 0.1146 0.2399 0.2399 1.0701 1.0701 1.6399 1.6399 2.2439 2.2450 3.2577 3.2605 4.0686 4.0689 k = 0.0000 0.0000 0.0762 ( 7833 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1646 -2.1646 -0.9559 -0.9557 -0.8661 -0.8660 -0.8117 -0.8117 0.1146 0.1146 0.2399 0.2399 1.0701 1.0701 1.6399 1.6399 2.2041 2.2050 3.3279 3.3306 4.0686 4.0689 k = 0.0000 0.0000 0.0635 ( 7829 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1646 -2.1646 -0.9558 -0.9557 -0.8648 -0.8647 -0.8115 -0.8115 0.1146 0.1146 0.2399 0.2399 1.0701 1.0701 1.6400 1.6400 2.1698 2.1706 3.3924 3.3949 4.0686 4.0688 k = 0.0000 0.0000 0.0508 ( 7823 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1646 -2.1646 -0.9558 -0.9557 -0.8637 -0.8635 -0.8114 -0.8114 0.1146 0.1147 0.2399 0.2399 1.0701 1.0701 1.6400 1.6400 2.1413 2.1420 3.4492 3.4515 4.0685 4.0688 k = 0.0000 0.0000 0.0381 ( 7813 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1646 -2.1646 -0.9558 -0.9557 -0.8627 -0.8626 -0.8113 -0.8113 0.1146 0.1147 0.2399 0.2399 1.0701 1.0701 1.6400 1.6400 2.1189 2.1194 3.4963 3.4982 4.0685 4.0687 k = 0.0000 0.0000 0.0254 ( 7817 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1647 -2.1647 -0.9557 -0.9557 -0.8620 -0.8619 -0.8112 -0.8112 0.1146 0.1147 0.2399 0.2399 1.0700 1.0700 1.6400 1.6400 2.1029 2.1032 3.5318 3.5332 4.0685 4.0686 k = 0.0000 0.0000 0.0127 ( 7829 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1647 -2.1647 -0.9557 -0.9557 -0.8615 -0.8615 -0.8112 -0.8112 0.1147 0.1147 0.2399 0.2399 1.0700 1.0700 1.6401 1.6401 2.0932 2.0934 3.5540 3.5547 4.0685 4.0686 k = 0.0000 0.0000 0.0000 ( 7841 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1647 -2.1647 -0.9557 -0.9557 -0.8613 -0.8613 -0.8112 -0.8112 0.1147 0.1147 0.2399 0.2399 1.0700 1.0700 1.6401 1.6401 2.0900 2.0900 3.5618 3.5618 4.0685 4.0685 k = 0.0000 0.0000 0.0000 ( 7841 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1647 -2.1647 -0.9557 -0.9557 -0.8613 -0.8613 -0.8112 -0.8112 0.1147 0.1147 0.2399 0.2399 1.0700 1.0700 1.6401 1.6401 2.0900 2.0900 3.5618 3.5618 4.0685 4.0685 k =-0.0091 0.0090 0.0000 ( 7835 PWs) bands (ev): -11.1460 -11.1459 -10.7218 -10.7216 -2.1640 -2.1640 -0.9834 -0.9547 -0.8974 -0.8521 -0.7978 -0.7823 0.1000 0.1165 0.2249 0.2436 1.0746 1.0759 1.6440 1.6470 2.0912 2.0913 3.5626 3.5627 4.0739 4.0748 k =-0.0182 0.0181 0.0000 ( 7827 PWs) bands (ev): -11.1438 -11.1435 -10.7203 -10.7199 -2.1620 -2.1618 -1.0262 -0.9918 -0.9155 -0.8704 -0.7532 -0.7446 0.0730 0.1036 0.2011 0.2361 1.0896 1.0922 1.6588 1.6646 2.0949 2.0950 3.5652 3.5654 4.0904 4.0920 k =-0.0273 0.0271 0.0000 ( 7823 PWs) bands (ev): -11.1401 -11.1397 -10.7178 -10.7173 -2.1585 -2.1584 -1.0772 -1.0460 -0.9291 -0.8914 -0.7085 -0.7052 0.0332 0.0723 0.1738 0.2189 1.1148 1.1185 1.6843 1.6923 2.1008 2.1009 3.5696 3.5699 4.1156 4.1175 k =-0.0364 0.0361 0.0000 ( 7835 PWs) bands (ev): -11.1349 -11.1344 -10.7143 -10.7136 -2.1537 -2.1535 -1.1327 -1.1047 -0.9472 -0.9152 -0.6673 -0.6672 -0.0195 0.0208 0.1470 0.1944 1.1495 1.1543 1.7199 1.7297 2.1087 2.1089 3.5758 3.5762 4.1378 4.1399 k =-0.0455 0.0451 0.0000 ( 7815 PWs) bands (ev): -11.1282 -11.1276 -10.7098 -10.7089 -2.1476 -2.1473 -1.1904 -1.1650 -0.9704 -0.9422 -0.6324 -0.6305 -0.0848 -0.0482 0.1204 0.1650 1.1931 1.1989 1.7648 1.7759 2.1184 2.1186 3.5837 3.5842 4.1098 4.1169 k =-0.0545 0.0542 0.0000 ( 7809 PWs) bands (ev): -11.1202 -11.1195 -10.7045 -10.7034 -2.1401 -2.1397 -1.2492 -1.2258 -0.9979 -0.9725 -0.6019 -0.5987 -0.1617 -0.1304 0.0929 0.1325 1.2450 1.2515 1.8184 1.8302 2.1296 2.1299 3.5933 3.5939 4.0659 4.0731 k =-0.0636 0.0632 0.0000 ( 7817 PWs) bands (ev): -11.1109 -11.1100 -10.6983 -10.6970 -2.1312 -2.1307 -1.3082 -1.2865 -1.0291 -1.0056 -0.5764 -0.5724 -0.2485 -0.2226 0.0639 0.0984 1.3043 1.3115 1.8796 1.8919 2.1422 2.1427 3.6046 3.6053 4.0276 4.0341 k =-0.0727 0.0722 0.0000 ( 7817 PWs) bands (ev): -11.1003 -11.0993 -10.6914 -10.6900 -2.1210 -2.1205 -1.3667 -1.3465 -1.0630 -1.0411 -0.5566 -0.5521 -0.3431 -0.3221 0.0336 0.0634 1.3702 1.3780 1.9475 1.9601 2.1562 2.1567 3.6174 3.6183 3.9976 4.0033 k =-0.0818 0.0813 0.0000 ( 7813 PWs) bands (ev): -11.0885 -11.0874 -10.6838 -10.6822 -2.1096 -2.1090 -1.4241 -1.4052 -1.0992 -1.0785 -0.5439 -0.5385 -0.4424 -0.4261 0.0025 0.0282 1.4421 1.4502 2.0214 2.0340 2.1713 2.1721 3.6318 3.6329 3.9764 3.9816 k =-0.0909 0.0903 0.0000 ( 7817 PWs) bands (ev): -11.0757 -11.0744 -10.6757 -10.6739 -2.0970 -2.0962 -1.4800 -1.4624 -1.1369 -1.1172 -0.5642 -0.5505 -0.5189 -0.5142 -0.0289 -0.0068 1.5190 1.5275 2.1005 2.1127 2.1877 2.1890 3.6477 3.6489 3.9643 3.9690 k =-0.1000 0.0993 0.0000 ( 7807 PWs) bands (ev): -11.0619 -11.0605 -10.6671 -10.6652 -2.0832 -2.0824 -1.5340 -1.5174 -1.1758 -1.1570 -0.6637 -0.6515 -0.5244 -0.5213 -0.0603 -0.0411 1.6003 1.6090 2.1838 2.1914 2.2056 2.2115 3.6650 3.6664 3.9610 3.9655 k =-0.1091 0.1083 0.0000 ( 7807 PWs) bands (ev): -11.0472 -11.0457 -10.6583 -10.6562 -2.0685 -2.0675 -1.5855 -1.5701 -1.2154 -1.1974 -0.7720 -0.7623 -0.5278 -0.5247 -0.0914 -0.0745 1.6853 1.6941 2.2226 2.2234 2.2721 2.2866 3.6834 3.6852 3.9661 3.9704 k =-0.1182 0.1174 0.0000 ( 7817 PWs) bands (ev): -11.0318 -11.0301 -10.6492 -10.6470 -2.0530 -2.0519 -1.6343 -1.6199 -1.2552 -1.2380 -0.8809 -0.8732 -0.5355 -0.5326 -0.1217 -0.1069 1.7732 1.7822 2.2431 2.2434 2.3628 2.3767 3.7028 3.7051 3.9786 3.9831 k =-0.1273 0.1264 0.0000 ( 7805 PWs) bands (ev): -11.0157 -11.0139 -10.6401 -10.6377 -2.0371 -2.0358 -1.6800 -1.6666 -1.2951 -1.2785 -0.9883 -0.9823 -0.5477 -0.5452 -0.1510 -0.1379 1.8634 1.8723 2.2643 2.2643 2.4562 2.4700 3.7231 3.7258 3.9975 4.0024 k =-0.1364 0.1354 0.0000 ( 7807 PWs) bands (ev): -10.9991 -10.9972 -10.6311 -10.6285 -2.0211 -2.0196 -1.7222 -1.7097 -1.3347 -1.3188 -1.0930 -1.0884 -0.5641 -0.5620 -0.1793 -0.1676 1.9550 1.9639 2.2864 2.2864 2.5517 2.5655 3.7439 3.7472 4.0213 4.0272 k =-0.1455 0.1445 0.0000 ( 7791 PWs) bands (ev): -10.9822 -10.9802 -10.6222 -10.6195 -2.0057 -2.0040 -1.7606 -1.7490 -1.3738 -1.3586 -1.1932 -1.1899 -0.5843 -0.5825 -0.2062 -0.1957 2.0473 2.0561 2.3095 2.3096 2.6486 2.6625 3.7649 3.7689 4.0483 4.0558 k =-0.1545 0.1535 0.0000 ( 7783 PWs) bands (ev): -10.9650 -10.9629 -10.6137 -10.6108 -1.9921 -1.9902 -1.7948 -1.7841 -1.4123 -1.3977 -1.2874 -1.2852 -0.6075 -0.6061 -0.2317 -0.2222 2.1394 2.1480 2.3336 2.3337 2.7463 2.7603 3.7859 3.7906 4.0764 4.0867 k =-0.1636 0.1625 0.0000 ( 7797 PWs) bands (ev): -10.9477 -10.9455 -10.6056 -10.6026 -1.9820 -1.9797 -1.8247 -1.8149 -1.4499 -1.4360 -1.3732 -1.3720 -0.6334 -0.6323 -0.2557 -0.2470 2.2303 2.2386 2.3587 2.3587 2.8439 2.8580 3.8063 3.8118 4.1036 4.1182 k =-0.1727 0.1715 0.0000 ( 7801 PWs) bands (ev): -10.9304 -10.9281 -10.5982 -10.5950 -1.9777 -1.9751 -1.8499 -1.8409 -1.4867 -1.4736 -1.4477 -1.4472 -0.6613 -0.6605 -0.2781 -0.2702 2.3189 2.3265 2.3847 2.3850 2.9406 2.9547 3.8258 3.8321 4.1278 4.1489 k =-0.1818 0.1806 0.0000 ( 7786 PWs) bands (ev): -10.9134 -10.9110 -10.5914 -10.5882 -1.9826 -1.9798 -1.8702 -1.8620 -1.5232 -1.5130 -1.5064 -1.5044 -0.6908 -0.6903 -0.2989 -0.2916 2.4009 2.4029 2.4146 2.4201 3.0353 3.0493 3.8437 3.8508 4.1485 4.1779 k =-0.1909 0.1896 0.0000 ( 7780 PWs) bands (ev): -10.8966 -10.8941 -10.5855 -10.5821 -1.9997 -1.9970 -1.8853 -1.8779 -1.5608 -1.5544 -1.5447 -1.5398 -0.7212 -0.7210 -0.3181 -0.3113 2.4354 2.4361 2.4873 2.4950 3.1267 3.1405 3.8596 3.8671 4.1671 4.2047 k =-0.2000 0.1986 0.0000 ( 7774 PWs) bands (ev): -10.8803 -10.8777 -10.5804 -10.5770 -2.0300 -2.0277 -1.8952 -1.8887 -1.5949 -1.5864 -1.5655 -1.5635 -0.7523 -0.7523 -0.3356 -0.3292 2.4627 2.4634 2.5628 2.5696 3.2135 3.2270 3.8726 3.8801 4.1862 4.2298 k =-0.2091 0.2077 0.0000 ( 7774 PWs) bands (ev): -10.8646 -10.8619 -10.5764 -10.5728 -2.0712 -2.0695 -1.8996 -1.8940 -1.6268 -1.6172 -1.5698 -1.5694 -0.7838 -0.7836 -0.3515 -0.3455 2.4896 2.4902 2.6320 2.6380 3.2941 3.3068 3.8819 3.8888 4.2080 4.2529 k =-0.2182 0.2167 0.0000 ( 7786 PWs) bands (ev): -10.8495 -10.8467 -10.5735 -10.5698 -2.1191 -2.1180 -1.8984 -1.8939 -1.6576 -1.6482 -1.5606 -1.5604 -0.8151 -0.8146 -0.3658 -0.3600 2.5160 2.5166 2.6938 2.6989 3.3667 3.3785 3.8866 3.8924 4.2335 4.2747 k =-0.2273 0.2257 0.0000 ( 7798 PWs) bands (ev): -10.8352 -10.8324 -10.5716 -10.5679 -2.1696 -2.1692 -1.8917 -1.8882 -1.6872 -1.6785 -1.5418 -1.5414 -0.8459 -0.8452 -0.3785 -0.3729 2.5416 2.5421 2.7478 2.7518 3.4300 3.4405 3.8860 3.8903 4.2623 4.2963 k =-0.2364 0.2347 0.0000 ( 7794 PWs) bands (ev): -10.8218 -10.8190 -10.5709 -10.5672 -2.2200 -2.2199 -1.8794 -1.8773 -1.7152 -1.7076 -1.5164 -1.5157 -0.8759 -0.8751 -0.3897 -0.3842 2.5659 2.5665 2.7937 2.7965 3.4826 3.4917 3.8796 3.8823 4.2930 4.3185 k =-0.2455 0.2438 0.0000 ( 7794 PWs) bands (ev): -10.8094 -10.8065 -10.5715 -10.5676 -2.2685 -2.2680 -1.8619 -1.8616 -1.7410 -1.7351 -1.4866 -1.4855 -0.9049 -0.9040 -0.3994 -0.3940 2.5886 2.5891 2.8316 2.8333 3.5243 3.5316 3.8676 3.8687 4.3238 4.3413 k =-0.2545 0.2528 0.0000 ( 7800 PWs) bands (ev): -10.7980 -10.7950 -10.5732 -10.5693 -2.3136 -2.3126 -1.8434 -1.8401 -1.7624 -1.7600 -1.4537 -1.4523 -0.9327 -0.9317 -0.4076 -0.4023 2.6092 2.6097 2.8621 2.8627 3.5551 3.5608 3.8501 3.8504 4.3530 4.3631 k =-0.2636 0.2618 0.0000 ( 7798 PWs) bands (ev): -10.7877 -10.7847 -10.5760 -10.5722 -2.3543 -2.3529 -1.8314 -1.8205 -1.7759 -1.7708 -1.4188 -1.4170 -0.9592 -0.9581 -0.4144 -0.4091 2.6272 2.6277 2.8854 2.8859 3.5760 3.5802 3.8272 3.8287 4.3766 4.3784 k =-0.2727 0.2709 0.0000 ( 7786 PWs) bands (ev): -10.7785 -10.7755 -10.5801 -10.5762 -2.3902 -2.3885 -1.8390 -1.8258 -1.7603 -1.7528 -1.3827 -1.3806 -0.9843 -0.9831 -0.4200 -0.4146 2.6423 2.6427 2.9024 2.9038 3.5884 3.5913 3.8008 3.8033 4.3731 4.3779 k =-0.2818 0.2799 0.0000 ( 7784 PWs) bands (ev): -10.7705 -10.7675 -10.5852 -10.5813 -2.4211 -2.4191 -1.8570 -1.8456 -1.7236 -1.7180 -1.3461 -1.3436 -1.0078 -1.0066 -0.4243 -0.4188 2.6541 2.6544 2.9146 2.9170 3.5938 3.5957 3.7718 3.7750 4.3515 4.3563 k =-0.2909 0.2889 0.0000 ( 7784 PWs) bands (ev): -10.7636 -10.7606 -10.5914 -10.5875 -2.4467 -2.4444 -1.8771 -1.8670 -1.6791 -1.6748 -1.3097 -1.3067 -1.0298 -1.0285 -0.4274 -0.4218 2.6624 2.6626 2.9228 2.9261 3.5937 3.5947 3.7409 3.7447 4.3290 4.3333 k =-0.3000 0.2979 0.0000 ( 7778 PWs) bands (ev): -10.7578 -10.7548 -10.5985 -10.5947 -2.4670 -2.4645 -1.8972 -1.8880 -1.6291 -1.6257 -1.2739 -1.2704 -1.0501 -1.0487 -0.4295 -0.4237 2.6673 2.6673 2.9280 2.9320 3.5892 3.5896 3.7088 3.7131 4.3108 4.3146 k =-0.3091 0.3070 0.0000 ( 7776 PWs) bands (ev): -10.7532 -10.7502 -10.6065 -10.6028 -2.4821 -2.4794 -1.9166 -1.9082 -1.5743 -1.5716 -1.2394 -1.2354 -1.0688 -1.0673 -0.4306 -0.4247 2.6688 2.6689 2.9307 2.9355 3.5814 3.5815 3.6761 3.6808 4.2986 4.3021 k =-0.3182 0.3160 0.0000 ( 7792 PWs) bands (ev): -10.7496 -10.7467 -10.6152 -10.6116 -2.4919 -2.4891 -1.9352 -1.9275 -1.5153 -1.5132 -1.2068 -1.2023 -1.0858 -1.0841 -0.4308 -0.4247 2.6676 2.6679 2.9317 2.9370 3.5710 3.5714 3.6436 3.6485 4.2932 4.2963 k =-0.3273 0.3250 0.0000 ( 7800 PWs) bands (ev): -10.7471 -10.7442 -10.6246 -10.6211 -2.4967 -2.4937 -1.9529 -1.9458 -1.4528 -1.4512 -1.1767 -1.1714 -1.1010 -1.0991 -0.4302 -0.4239 2.6644 2.6649 2.9313 2.9372 3.5589 3.5595 3.6117 3.6167 4.2946 4.2973 k =-0.3364 0.3340 0.0000 ( 7804 PWs) bands (ev): -10.7455 -10.7427 -10.6346 -10.6311 -2.4966 -2.4935 -1.9696 -1.9631 -1.3873 -1.3863 -1.1498 -1.1437 -1.1142 -1.1117 -0.4289 -0.4224 2.6601 2.6608 2.9300 2.9364 3.5453 3.5463 3.5814 3.5861 4.3026 4.3049 k =-0.3455 0.3431 0.0000 ( 7806 PWs) bands (ev): -10.7448 -10.7421 -10.6449 -10.6416 -2.4917 -2.4886 -1.9854 -1.9793 -1.3200 -1.3196 -1.1315 -1.1281 -1.1166 -1.1163 -0.4269 -0.4203 2.6559 2.6567 2.9282 2.9350 3.5295 3.5316 3.5539 3.5578 4.3166 4.3186 k =-0.3545 0.3521 0.0000 ( 7802 PWs) bands (ev): -10.7449 -10.7422 -10.6556 -10.6524 -2.4824 -2.4792 -2.0002 -1.9946 -1.2536 -1.2530 -1.1356 -1.1339 -1.1005 -1.0955 -0.4244 -0.4177 2.6526 2.6535 2.9260 2.9331 3.5101 3.5142 3.5317 3.5336 4.3360 4.3377 k =-0.3636 0.3611 0.0000 ( 7796 PWs) bands (ev): -10.7456 -10.7431 -10.6663 -10.6633 -2.4690 -2.4657 -2.0140 -2.0089 -1.1974 -1.1943 -1.1357 -1.1310 -1.0812 -1.0752 -0.4215 -0.4148 2.6513 2.6523 2.9237 2.9310 3.4875 3.4929 3.5148 3.5153 4.3598 4.3612 k =-0.3727 0.3702 0.0000 ( 7804 PWs) bands (ev): -10.7470 -10.7446 -10.6771 -10.6743 -2.4517 -2.4484 -2.0269 -2.0222 -1.1756 -1.1719 -1.1086 -1.1048 -1.0534 -1.0484 -0.4183 -0.4116 2.6527 2.6539 2.9214 2.9288 3.4650 3.4707 3.5005 3.5006 4.3873 4.3884 k =-0.3818 0.3792 0.0000 ( 7800 PWs) bands (ev): -10.7488 -10.7465 -10.6878 -10.6851 -2.4309 -2.4276 -2.0388 -2.0345 -1.1757 -1.1734 -1.0856 -1.0846 -0.9999 -0.9982 -0.4148 -0.4082 2.6576 2.6588 2.9192 2.9267 3.4442 3.4500 3.4875 3.4876 4.4174 4.4183 k =-0.3909 0.3882 0.0000 ( 7790 PWs) bands (ev): -10.7510 -10.7489 -10.6983 -10.6958 -2.4070 -2.4037 -2.0498 -2.0459 -1.1797 -1.1779 -1.0803 -1.0774 -0.9332 -0.9327 -0.4112 -0.4048 2.6661 2.6674 2.9172 2.9246 3.4260 3.4315 3.4755 3.4756 4.4492 4.4499 k =-0.4000 0.3972 0.0000 ( 7792 PWs) bands (ev): -10.7535 -10.7515 -10.7084 -10.7060 -2.3806 -2.3773 -2.0599 -2.0563 -1.1841 -1.1825 -1.0820 -1.0786 -0.8642 -0.8640 -0.4075 -0.4014 2.6785 2.6798 2.9155 2.9226 3.4106 3.4158 3.4645 3.4645 4.4819 4.4825 k =-0.4091 0.4063 0.0000 ( 7784 PWs) bands (ev): -10.7562 -10.7543 -10.7180 -10.7159 -2.3520 -2.3488 -2.0690 -2.0658 -1.1881 -1.1865 -1.0889 -1.0854 -0.7962 -0.7960 -0.4038 -0.3981 2.6945 2.6957 2.9140 2.9207 3.3981 3.4029 3.4544 3.4544 4.5147 4.5151 k =-0.4182 0.4153 0.0000 ( 7786 PWs) bands (ev): -10.7589 -10.7572 -10.7271 -10.7251 -2.3219 -2.3187 -2.0773 -2.0743 -1.1916 -1.1900 -1.1000 -1.0967 -0.7307 -0.7305 -0.4002 -0.3949 2.7137 2.7148 2.9127 2.9190 3.3885 3.3930 3.4452 3.4453 4.5467 4.5470 k =-0.4273 0.4243 0.0000 ( 7814 PWs) bands (ev): -10.7616 -10.7601 -10.7354 -10.7337 -2.2910 -2.2879 -2.0846 -2.0820 -1.1947 -1.1929 -1.1144 -1.1116 -0.6690 -0.6687 -0.3968 -0.3920 2.7352 2.7363 2.9117 2.9175 3.3818 3.3858 3.4370 3.4371 4.5773 4.5774 k =-0.4364 0.4334 0.0000 ( 7814 PWs) bands (ev): -10.7642 -10.7629 -10.7430 -10.7415 -2.2599 -2.2570 -2.0911 -2.0888 -1.1974 -1.1953 -1.1312 -1.1290 -0.6119 -0.6116 -0.3936 -0.3893 2.7583 2.7592 2.9110 2.9161 3.3777 3.3811 3.4298 3.4300 4.6058 4.6058 k =-0.4455 0.4424 0.0000 ( 7806 PWs) bands (ev): -10.7667 -10.7656 -10.7497 -10.7484 -2.2297 -2.2270 -2.0966 -2.0946 -1.1998 -1.1972 -1.1493 -1.1480 -0.5605 -0.5601 -0.3907 -0.3869 2.7817 2.7825 2.9105 2.9149 3.3758 3.3787 3.4237 3.4238 4.6316 4.6317 k =-0.4545 0.4514 0.0000 ( 7820 PWs) bands (ev): -10.7689 -10.7679 -10.7555 -10.7544 -2.2012 -2.1987 -2.1014 -2.0996 -1.2024 -1.1989 -1.1672 -1.1671 -0.5155 -0.5150 -0.3881 -0.3848 2.8044 2.8050 2.9101 2.9138 3.3757 3.3780 3.4185 3.4187 4.6542 4.6544 k =-0.4636 0.4604 0.0000 ( 7812 PWs) bands (ev): -10.7707 -10.7700 -10.7603 -10.7594 -2.1755 -2.1733 -2.1052 -2.1037 -1.2062 -1.2008 -1.1850 -1.1825 -0.4776 -0.4770 -0.3860 -0.3831 2.8250 2.8255 2.9100 2.9129 3.3767 3.3785 3.4143 3.4145 4.6732 4.6735 k =-0.4727 0.4695 0.0000 ( 7804 PWs) bands (ev): -10.7722 -10.7717 -10.7641 -10.7634 -2.1538 -2.1519 -2.1082 -2.1069 -1.2128 -1.2067 -1.1964 -1.1924 -0.4474 -0.4467 -0.3843 -0.3819 2.8425 2.8428 2.9099 2.9121 3.3784 3.3797 3.4111 3.4113 4.6883 4.6887 k =-0.4818 0.4785 0.0000 ( 7802 PWs) bands (ev): -10.7733 -10.7729 -10.7667 -10.7663 -2.1371 -2.1355 -2.1105 -2.1094 -1.2213 -1.2177 -1.1989 -1.1967 -0.4253 -0.4246 -0.3831 -0.3812 2.8558 2.8560 2.9100 2.9115 3.3801 3.3810 3.4089 3.4090 4.6992 4.6997 k =-0.4909 0.4875 0.0000 ( 7802 PWs) bands (ev): -10.7739 -10.7738 -10.7683 -10.7681 -2.1262 -2.1252 -2.1120 -2.1112 -1.2276 -1.2259 -1.1994 -1.1985 -0.4117 -0.4112 -0.3822 -0.3811 2.8641 2.8642 2.9102 2.9109 3.3815 3.3819 3.4076 3.4076 4.7057 4.7061 k =-0.5000 0.4966 0.0000 ( 7804 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2293 -1.2293 -1.1993 -1.1993 -0.4069 -0.4069 -0.3816 -0.3816 2.8669 2.8669 2.9105 2.9105 3.3821 3.3821 3.4071 3.4071 4.7080 4.7080 k =-0.5000 0.4966 0.0000 ( 7804 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2293 -1.2293 -1.1993 -1.1993 -0.4069 -0.4069 -0.3816 -0.3816 2.8669 2.8669 2.9105 2.9105 3.3821 3.3821 3.4071 3.4071 4.7080 4.7080 k =-0.4966 0.5000-0.0000 ( 7804 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2293 -1.2293 -1.1988 -1.1988 -0.4069 -0.4069 -0.3822 -0.3822 2.8670 2.8670 2.9101 2.9101 3.3821 3.3821 3.4071 3.4071 4.7080 4.7080 k =-0.4966 0.5000-0.0000 ( 7804 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2293 -1.2293 -1.1988 -1.1988 -0.4069 -0.4069 -0.3822 -0.3822 2.8670 2.8670 2.9101 2.9101 3.3821 3.3821 3.4071 3.4071 4.7080 4.7080 k =-0.4966 0.5000 0.0127 ( 7802 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2293 -1.2293 -1.1988 -1.1988 -0.4069 -0.4069 -0.3822 -0.3822 2.8672 2.8672 2.9103 2.9104 3.3818 3.3818 3.4067 3.4068 4.7084 4.7088 k =-0.4966 0.5000 0.0254 ( 7810 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2294 -1.2294 -1.1989 -1.1989 -0.4070 -0.4070 -0.3822 -0.3822 2.8679 2.8679 2.9109 2.9110 3.3807 3.3807 3.4056 3.4058 4.7100 4.7107 k =-0.4966 0.5000 0.0381 ( 7795 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2294 -1.2294 -1.1989 -1.1989 -0.4070 -0.4070 -0.3822 -0.3822 2.8690 2.8690 2.9120 2.9121 3.3790 3.3790 3.4039 3.4041 4.7126 4.7137 k =-0.4966 0.5000 0.0508 ( 7787 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2294 -1.2294 -1.1989 -1.1989 -0.4070 -0.4070 -0.3822 -0.3822 2.8704 2.8704 2.9134 2.9136 3.3767 3.3767 3.4016 3.4019 4.7163 4.7176 k =-0.4966 0.5000 0.0635 ( 7786 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2295 -1.2295 -1.1990 -1.1990 -0.4070 -0.4070 -0.3822 -0.3822 2.8722 2.8722 2.9151 2.9153 3.3739 3.3739 3.3988 3.3992 4.7207 4.7223 k =-0.4966 0.5000 0.0762 ( 7788 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2295 -1.2295 -1.1990 -1.1990 -0.4070 -0.4070 -0.3822 -0.3822 2.8742 2.8742 2.9170 2.9173 3.3708 3.3708 3.3958 3.3962 4.7257 4.7275 k =-0.4966 0.5000 0.0888 ( 7794 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2296 -1.2296 -1.1991 -1.1991 -0.4070 -0.4070 -0.3822 -0.3822 2.8763 2.8764 2.9191 2.9194 3.3675 3.3675 3.3925 3.3929 4.7310 4.7330 k =-0.4966 0.5000 0.1015 ( 7790 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2297 -1.2297 -1.1992 -1.1992 -0.4070 -0.4070 -0.3822 -0.3822 2.8785 2.8785 2.9212 2.9215 3.3642 3.3642 3.3893 3.3897 4.7365 4.7386 k =-0.4966 0.5000 0.1142 ( 7793 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2297 -1.2297 -1.1992 -1.1992 -0.4070 -0.4070 -0.3822 -0.3822 2.8806 2.8806 2.9232 2.9235 3.3610 3.3610 3.3862 3.3865 4.7418 4.7439 k =-0.4966 0.5000 0.1269 ( 7790 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2298 -1.2298 -1.1993 -1.1993 -0.4070 -0.4070 -0.3822 -0.3822 2.8825 2.8825 2.9251 2.9253 3.3581 3.3581 3.3834 3.3837 4.7467 4.7486 k =-0.4966 0.5000 0.1396 ( 7785 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2298 -1.2298 -1.1993 -1.1993 -0.4070 -0.4070 -0.3822 -0.3822 2.8841 2.8841 2.9267 2.9268 3.3557 3.3557 3.3810 3.3813 4.7508 4.7524 k =-0.4966 0.5000 0.1523 ( 7780 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2298 -1.2298 -1.1994 -1.1994 -0.4070 -0.4070 -0.3822 -0.3822 2.8853 2.8853 2.9279 2.9280 3.3539 3.3539 3.3793 3.3795 4.7541 4.7552 k =-0.4966 0.5000 0.1650 ( 7772 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2299 -1.2299 -1.1994 -1.1994 -0.4070 -0.4070 -0.3822 -0.3822 2.8861 2.8861 2.9286 2.9287 3.3527 3.3528 3.3782 3.3783 4.7562 4.7568 k =-0.4966 0.5000 0.1777 ( 7768 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2299 -1.2299 -1.1994 -1.1994 -0.4070 -0.4070 -0.3822 -0.3822 2.8863 2.8863 2.9289 2.9289 3.3524 3.3524 3.3779 3.3779 4.7572 4.7572 k =-0.4966 0.5000 0.1777 ( 7768 PWs) bands (ev): -10.7740 -10.7740 -10.7687 -10.7687 -2.1219 -2.1219 -2.1128 -2.1128 -1.2299 -1.2299 -1.1994 -1.1994 -0.4070 -0.4070 -0.3822 -0.3822 2.8863 2.8863 2.9289 2.9289 3.3524 3.3524 3.3779 3.3779 4.7572 4.7572 k =-0.5000 0.4966 0.1777 ( 7776 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2299 -1.2299 -1.1998 -1.1998 -0.4069 -0.4069 -0.3816 -0.3816 2.8863 2.8863 2.9293 2.9293 3.3523 3.3523 3.3780 3.3780 4.7573 4.7573 k =-0.5000 0.4966 0.1777 ( 7776 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2299 -1.2299 -1.1998 -1.1998 -0.4069 -0.4069 -0.3816 -0.3816 2.8863 2.8863 2.9293 2.9293 3.3523 3.3523 3.3780 3.3780 4.7573 4.7573 k =-0.5000 0.4966 0.1650 ( 7772 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2298 -1.2298 -1.1998 -1.1998 -0.4069 -0.4069 -0.3816 -0.3816 2.8861 2.8861 2.9290 2.9291 3.3527 3.3527 3.3783 3.3784 4.7563 4.7570 k =-0.5000 0.4966 0.1523 ( 7780 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2298 -1.2298 -1.1998 -1.1998 -0.4069 -0.4069 -0.3816 -0.3816 2.8853 2.8853 2.9283 2.9284 3.3538 3.3538 3.3794 3.3795 4.7542 4.7554 k =-0.5000 0.4966 0.1396 ( 7790 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2298 -1.2298 -1.1998 -1.1998 -0.4069 -0.4069 -0.3816 -0.3816 2.8841 2.8841 2.9271 2.9273 3.3556 3.3557 3.3811 3.3814 4.7509 4.7526 k =-0.5000 0.4966 0.1269 ( 7792 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2298 -1.2298 -1.1997 -1.1997 -0.4069 -0.4069 -0.3816 -0.3816 2.8825 2.8825 2.9255 2.9257 3.3580 3.3581 3.3835 3.3838 4.7467 4.7487 k =-0.5000 0.4966 0.1142 ( 7794 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2297 -1.2297 -1.1997 -1.1997 -0.4069 -0.4069 -0.3816 -0.3816 2.8806 2.8806 2.9237 2.9239 3.3609 3.3610 3.3863 3.3866 4.7419 4.7440 k =-0.5000 0.4966 0.1015 ( 7790 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2296 -1.2296 -1.1996 -1.1996 -0.4069 -0.4069 -0.3816 -0.3816 2.8785 2.8785 2.9216 2.9219 3.3641 3.3641 3.3894 3.3897 4.7366 4.7387 k =-0.5000 0.4966 0.0888 ( 7790 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2296 -1.2296 -1.1996 -1.1996 -0.4069 -0.4069 -0.3816 -0.3816 2.8763 2.8764 2.9195 2.9198 3.3674 3.3675 3.3926 3.3930 4.7311 4.7331 k =-0.5000 0.4966 0.0762 ( 7790 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2295 -1.2295 -1.1995 -1.1995 -0.4069 -0.4069 -0.3816 -0.3816 2.8742 2.8742 2.9175 2.9177 3.3707 3.3708 3.3958 3.3962 4.7257 4.7276 k =-0.5000 0.4966 0.0635 ( 7784 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2295 -1.2295 -1.1994 -1.1994 -0.4069 -0.4069 -0.3816 -0.3816 2.8722 2.8722 2.9155 2.9158 3.3738 3.3739 3.3989 3.3993 4.7207 4.7223 k =-0.5000 0.4966 0.0508 ( 7780 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2294 -1.2294 -1.1994 -1.1994 -0.4069 -0.4069 -0.3816 -0.3816 2.8704 2.8704 2.9138 2.9140 3.3766 3.3766 3.4017 3.4020 4.7163 4.7176 k =-0.5000 0.4966 0.0381 ( 7796 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2294 -1.2294 -1.1993 -1.1993 -0.4069 -0.4069 -0.3816 -0.3816 2.8689 2.8690 2.9124 2.9126 3.3789 3.3789 3.4039 3.4042 4.7127 4.7137 k =-0.5000 0.4966 0.0254 ( 7812 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2293 -1.2293 -1.1993 -1.1993 -0.4069 -0.4069 -0.3816 -0.3816 2.8678 2.8679 2.9114 2.9115 3.3806 3.3807 3.4057 3.4058 4.7100 4.7107 k =-0.5000 0.4966 0.0127 ( 7804 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2293 -1.2293 -1.1993 -1.1993 -0.4069 -0.4069 -0.3816 -0.3816 2.8672 2.8672 2.9107 2.9108 3.3817 3.3817 3.4068 3.4068 4.7084 4.7088 k =-0.5000 0.4966 0.0000 ( 7804 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2293 -1.2293 -1.1993 -1.1993 -0.4069 -0.4069 -0.3816 -0.3816 2.8669 2.8669 2.9105 2.9105 3.3821 3.3821 3.4071 3.4071 4.7080 4.7080 k = 0.0000 0.0000 0.1777 ( 7838 PWs) bands (ev): -11.1467 -11.1467 -10.7222 -10.7222 -2.1644 -2.1644 -0.9561 -0.9561 -0.8735 -0.8735 -0.8123 -0.8123 0.1145 0.1145 0.2399 0.2399 1.0702 1.0702 1.6398 1.6398 2.5650 2.5650 2.8169 2.8169 4.0689 4.0689 k =-0.0091 0.0090 0.1777 ( 7846 PWs) bands (ev): -11.1460 -11.1459 -10.7218 -10.7216 -2.1638 -2.1637 -0.9856 -0.9557 -0.9053 -0.8607 -0.8007 -0.7871 0.0999 0.1163 0.2249 0.2436 1.0748 1.0761 1.6437 1.6467 2.5661 2.5661 2.8180 2.8180 4.0742 4.0751 k =-0.0182 0.0181 0.1777 ( 7844 PWs) bands (ev): -11.1438 -11.1435 -10.7203 -10.7200 -2.1617 -2.1616 -1.0295 -0.9961 -0.9182 -0.8748 -0.7591 -0.7512 0.0728 0.1035 0.2012 0.2361 1.0898 1.0924 1.6585 1.6643 2.5690 2.5692 2.8214 2.8214 4.0905 4.0921 k =-0.0273 0.0271 0.1777 ( 7838 PWs) bands (ev): -11.1401 -11.1397 -10.7178 -10.7173 -2.1583 -2.1581 -1.0811 -1.0510 -0.9301 -0.8942 -0.7155 -0.7127 0.0331 0.0722 0.1738 0.2189 1.1150 1.1187 1.6840 1.6921 2.5738 2.5739 2.8269 2.8269 4.1156 4.1175 k =-0.0364 0.0361 0.1777 ( 7840 PWs) bands (ev): -11.1349 -11.1344 -10.7143 -10.7136 -2.1535 -2.1533 -1.1367 -1.1097 -0.9477 -0.9171 -0.6752 -0.6749 -0.0195 0.0208 0.1470 0.1944 1.1497 1.1545 1.7196 1.7295 2.5799 2.5801 2.8346 2.8346 4.1388 4.1409 k =-0.0455 0.0451 0.1777 ( 7842 PWs) bands (ev): -11.1282 -11.1276 -10.7098 -10.7089 -2.1474 -2.1470 -1.1944 -1.1698 -0.9706 -0.9437 -0.6407 -0.6384 -0.0848 -0.0481 0.1204 0.1650 1.1933 1.1991 1.7646 1.7757 2.5870 2.5873 2.8445 2.8445 4.1123 4.1190 k =-0.0545 0.0542 0.1777 ( 7834 PWs) bands (ev): -11.1202 -11.1195 -10.7045 -10.7034 -2.1398 -2.1394 -1.2531 -1.2304 -0.9981 -0.9736 -0.6104 -0.6069 -0.1617 -0.1303 0.0928 0.1325 1.2452 1.2518 1.8181 1.8301 2.5949 2.5952 2.8565 2.8565 4.0684 4.0753 k =-0.0636 0.0632 0.1777 ( 7824 PWs) bands (ev): -11.1109 -11.1100 -10.6983 -10.6970 -2.1310 -2.1305 -1.3119 -1.2908 -1.0291 -1.0065 -0.5850 -0.5808 -0.2485 -0.2225 0.0638 0.0983 1.3045 1.3117 1.8793 1.8918 2.6032 2.6036 2.8706 2.8707 4.0302 4.0362 k =-0.0727 0.0722 0.1777 ( 7836 PWs) bands (ev): -11.1003 -11.0993 -10.6914 -10.6900 -2.1208 -2.1203 -1.3702 -1.3504 -1.0631 -1.0418 -0.5652 -0.5605 -0.3431 -0.3220 0.0335 0.0633 1.3705 1.3783 1.9472 1.9601 2.6120 2.6125 2.8868 2.8869 4.0001 4.0053 k =-0.0818 0.0813 0.1777 ( 7826 PWs) bands (ev): -11.0885 -11.0874 -10.6838 -10.6822 -2.1094 -2.1088 -1.4274 -1.4089 -1.0992 -1.0791 -0.5523 -0.5469 -0.4427 -0.4262 0.0024 0.0281 1.4424 1.4505 2.0212 2.0342 2.6212 2.6216 2.9051 2.9051 3.9789 3.9834 k =-0.0909 0.0903 0.1777 ( 7822 PWs) bands (ev): -11.0757 -11.0744 -10.6757 -10.6739 -2.0968 -2.0960 -1.4831 -1.4658 -1.1369 -1.1177 -0.5662 -0.5534 -0.5255 -0.5197 -0.0290 -0.0069 1.5193 1.5278 2.1003 2.1134 2.6306 2.6311 2.9254 2.9254 3.9667 3.9706 k =-0.1000 0.0993 0.1777 ( 7814 PWs) bands (ev): -11.0619 -11.0605 -10.6671 -10.6652 -2.0830 -2.0822 -1.5369 -1.5206 -1.1758 -1.1574 -0.6635 -0.6513 -0.5331 -0.5297 -0.0605 -0.0412 1.6007 1.6094 2.1839 2.1971 2.6405 2.6410 2.9478 2.9478 3.9633 3.9667 k =-0.1091 0.1083 0.1777 ( 7802 PWs) bands (ev): -11.0472 -11.0457 -10.6583 -10.6562 -2.0683 -2.0673 -1.5882 -1.5730 -1.2154 -1.1977 -0.7718 -0.7621 -0.5363 -0.5331 -0.0915 -0.0747 1.6858 1.6946 2.2713 2.2846 2.6507 2.6512 2.9721 2.9721 3.9681 3.9710 k =-0.1182 0.1174 0.1777 ( 7790 PWs) bands (ev): -11.0317 -11.0301 -10.6492 -10.6470 -2.0528 -2.0517 -1.6368 -1.6226 -1.2552 -1.2383 -0.8806 -0.8729 -0.5438 -0.5408 -0.1218 -0.1070 1.7738 1.7827 2.3620 2.3754 2.6615 2.6620 2.9984 2.9985 3.9801 3.9827 k =-0.1273 0.1264 0.1777 ( 7802 PWs) bands (ev): -11.0157 -11.0139 -10.6401 -10.6377 -2.0369 -2.0356 -1.6823 -1.6691 -1.2951 -1.2788 -0.9881 -0.9821 -0.5558 -0.5532 -0.1512 -0.1381 1.8640 1.8730 2.4554 2.4689 2.6727 2.6732 3.0266 3.0268 3.9982 4.0007 k =-0.1364 0.1354 0.1777 ( 7806 PWs) bands (ev): -10.9991 -10.9972 -10.6311 -10.6285 -2.0209 -2.0194 -1.7244 -1.7120 -1.3347 -1.3190 -1.0927 -1.0882 -0.5719 -0.5697 -0.1794 -0.1677 1.9558 1.9647 2.5508 2.5644 2.6845 2.6850 3.0567 3.0569 4.0210 4.0234 k =-0.1455 0.1445 0.1777 ( 7794 PWs) bands (ev): -10.9821 -10.9802 -10.6222 -10.6195 -2.0056 -2.0039 -1.7626 -1.7511 -1.3738 -1.3588 -1.1930 -1.1897 -0.5917 -0.5898 -0.2063 -0.1958 2.0482 2.0570 2.6475 2.6612 2.6967 2.6972 3.0886 3.0888 4.0467 4.0492 k =-0.1545 0.1535 0.1777 ( 7796 PWs) bands (ev): -10.9650 -10.9629 -10.6137 -10.6108 -1.9920 -1.9900 -1.7967 -1.7861 -1.4123 -1.3979 -1.2871 -1.2849 -0.6147 -0.6131 -0.2318 -0.2223 2.1405 2.1491 2.7094 2.7098 2.7450 2.7589 3.1221 3.1224 4.0733 4.0763 k =-0.1636 0.1625 0.1777 ( 7794 PWs) bands (ev): -10.9477 -10.9455 -10.6057 -10.6026 -1.9819 -1.9796 -1.8264 -1.8167 -1.4499 -1.4362 -1.3729 -1.3717 -0.6402 -0.6390 -0.2558 -0.2472 2.2317 2.2401 2.7225 2.7229 2.8423 2.8564 3.1572 3.1575 4.0990 4.1027 k =-0.1727 0.1715 0.1777 ( 7800 PWs) bands (ev): -10.9304 -10.9281 -10.5982 -10.5950 -1.9776 -1.9751 -1.8515 -1.8426 -1.4867 -1.4737 -1.4474 -1.4470 -0.6678 -0.6669 -0.2782 -0.2703 2.3209 2.3288 2.7358 2.7362 2.9386 2.9528 3.1935 3.1938 4.1219 4.1270 k =-0.1818 0.1806 0.1777 ( 7794 PWs) bands (ev): -10.9134 -10.9110 -10.5914 -10.5882 -1.9826 -1.9798 -1.8717 -1.8635 -1.5232 -1.5129 -1.5061 -1.5043 -0.6969 -0.6963 -0.2991 -0.2917 2.4068 2.4143 2.7493 2.7496 3.0328 3.0469 3.2309 3.2313 4.1411 4.1482 k =-0.1909 0.1896 0.1777 ( 7782 PWs) bands (ev): -10.8966 -10.8941 -10.5855 -10.5821 -1.9998 -1.9970 -1.8867 -1.8793 -1.5607 -1.5542 -1.5444 -1.5397 -0.7270 -0.7268 -0.3182 -0.3114 2.4884 2.4952 2.7628 2.7629 3.1237 3.1376 3.2691 3.2694 4.1568 4.1660 k =-0.2000 0.1986 0.1777 ( 7784 PWs) bands (ev): -10.8803 -10.8777 -10.5805 -10.5770 -2.0301 -2.0277 -1.8964 -1.8900 -1.5949 -1.5863 -1.5652 -1.5633 -0.7577 -0.7577 -0.3358 -0.3294 2.5645 2.5704 2.7760 2.7760 3.2096 3.2232 3.3078 3.3080 4.1700 4.1809 k =-0.2091 0.2077 0.1777 ( 7802 PWs) bands (ev): -10.8646 -10.8619 -10.5764 -10.5728 -2.0713 -2.0695 -1.9007 -1.8952 -1.6268 -1.6173 -1.5695 -1.5691 -0.7889 -0.7887 -0.3517 -0.3456 2.6341 2.6388 2.7885 2.7888 3.2890 3.3017 3.3465 3.3468 4.1812 4.1925 k =-0.2182 0.2167 0.1777 ( 7776 PWs) bands (ev): -10.8495 -10.8467 -10.5735 -10.5698 -2.1192 -2.1181 -1.8995 -1.8950 -1.6576 -1.6483 -1.5603 -1.5601 -0.8199 -0.8194 -0.3660 -0.3602 2.6960 2.6992 2.8002 2.8011 3.3597 3.3697 3.3852 3.3869 4.1899 4.2006 k =-0.2273 0.2257 0.1777 ( 7764 PWs) bands (ev): -10.8352 -10.8324 -10.5716 -10.5679 -2.1697 -2.1692 -1.8927 -1.8893 -1.6872 -1.6785 -1.5415 -1.5411 -0.8504 -0.8497 -0.3787 -0.3731 2.7493 2.7503 2.8115 2.8134 3.4152 3.4162 3.4280 3.4372 4.1961 4.2054 k =-0.2364 0.2347 0.1777 ( 7772 PWs) bands (ev): -10.8218 -10.8189 -10.5709 -10.5672 -2.2201 -2.2200 -1.8803 -1.8782 -1.7152 -1.7076 -1.5161 -1.5154 -0.8801 -0.8793 -0.3898 -0.3844 2.7888 2.7912 2.8242 2.8283 3.4510 3.4525 3.4761 3.4857 4.2005 4.2082 k =-0.2455 0.2438 0.1777 ( 7766 PWs) bands (ev): -10.8094 -10.8065 -10.5715 -10.5676 -2.2686 -2.2680 -1.8627 -1.8624 -1.7410 -1.7351 -1.4863 -1.4853 -0.9088 -0.9079 -0.3995 -0.3941 2.8098 2.8137 2.8462 2.8507 3.4816 3.4840 3.5155 3.5238 4.2044 4.2105 k =-0.2545 0.2528 0.1777 ( 7766 PWs) bands (ev): -10.7980 -10.7950 -10.5732 -10.5693 -2.3136 -2.3126 -1.8441 -1.8408 -1.7625 -1.7601 -1.4535 -1.4521 -0.9364 -0.9354 -0.4077 -0.4024 2.8183 2.8212 2.8733 2.8756 3.5077 3.5107 3.5445 3.5513 4.2095 4.2142 k =-0.2636 0.2618 0.1777 ( 7760 PWs) bands (ev): -10.7877 -10.7847 -10.5760 -10.5722 -2.3544 -2.3530 -1.8318 -1.8209 -1.7762 -1.7711 -1.4186 -1.4168 -0.9627 -0.9616 -0.4146 -0.4092 2.8210 2.8231 2.8965 2.8969 3.5282 3.5321 3.5637 3.5690 4.2173 4.2206 k =-0.2727 0.2709 0.1777 ( 7752 PWs) bands (ev): -10.7785 -10.7755 -10.5801 -10.5762 -2.3903 -2.3886 -1.8391 -1.8258 -1.7609 -1.7534 -1.3826 -1.3804 -0.9875 -0.9863 -0.4201 -0.4147 2.8197 2.8212 2.9134 2.9145 3.5427 3.5472 3.5745 3.5784 4.2290 4.2312 k =-0.2818 0.2799 0.1777 ( 7752 PWs) bands (ev): -10.7705 -10.7675 -10.5852 -10.5813 -2.4211 -2.4191 -1.8571 -1.8456 -1.7242 -1.7186 -1.3460 -1.3434 -1.0108 -1.0096 -0.4244 -0.4189 2.8149 2.8159 2.9254 2.9279 3.5505 3.5556 3.5784 3.5812 4.2455 4.2468 k =-0.2909 0.2889 0.1777 ( 7756 PWs) bands (ev): -10.7636 -10.7606 -10.5914 -10.5875 -2.4468 -2.4445 -1.8771 -1.8670 -1.6797 -1.6753 -1.3096 -1.3066 -1.0326 -1.0313 -0.4275 -0.4219 2.8069 2.8075 2.9337 2.9374 3.5517 3.5573 3.5770 3.5789 4.2671 4.2675 k =-0.3000 0.2979 0.1777 ( 7768 PWs) bands (ev): -10.7578 -10.7548 -10.5985 -10.5947 -2.4671 -2.4646 -1.8972 -1.8880 -1.6296 -1.6262 -1.2739 -1.2704 -1.0527 -1.0514 -0.4296 -0.4238 2.7960 2.7963 2.9391 2.9438 3.5467 3.5527 3.5717 3.5728 4.2932 4.2934 k =-0.3091 0.3070 0.1777 ( 7762 PWs) bands (ev): -10.7532 -10.7502 -10.6065 -10.6028 -2.4822 -2.4795 -1.9166 -1.9082 -1.5748 -1.5721 -1.2394 -1.2354 -1.0712 -1.0698 -0.4307 -0.4247 2.7828 2.7829 2.9421 2.9477 3.5366 3.5429 3.5634 3.5641 4.3229 4.3236 k =-0.3182 0.3160 0.1777 ( 7768 PWs) bands (ev): -10.7496 -10.7467 -10.6152 -10.6116 -2.4920 -2.4892 -1.9352 -1.9275 -1.5157 -1.5136 -1.2069 -1.2023 -1.0880 -1.0864 -0.4309 -0.4247 2.7679 2.7682 2.9434 2.9498 3.5224 3.5290 3.5529 3.5533 4.3556 4.3569 k =-0.3273 0.3250 0.1777 ( 7780 PWs) bands (ev): -10.7471 -10.7442 -10.6246 -10.6211 -2.4968 -2.4938 -1.9529 -1.9458 -1.4531 -1.4515 -1.1768 -1.1715 -1.1031 -1.1012 -0.4303 -0.4239 2.7523 2.7529 2.9434 2.9505 3.5053 3.5123 3.5408 3.5411 4.3902 4.3921 k =-0.3364 0.3340 0.1777 ( 7778 PWs) bands (ev): -10.7455 -10.7427 -10.6346 -10.6311 -2.4966 -2.4936 -1.9696 -1.9631 -1.3876 -1.3865 -1.1500 -1.1438 -1.1162 -1.1136 -0.4289 -0.4224 2.7371 2.7380 2.9426 2.9502 3.4864 3.4937 3.5276 3.5280 4.4254 4.4280 k =-0.3455 0.3431 0.1777 ( 7778 PWs) bands (ev): -10.7448 -10.7421 -10.6449 -10.6416 -2.4918 -2.4886 -1.9854 -1.9793 -1.3202 -1.3197 -1.1327 -1.1299 -1.1175 -1.1166 -0.4270 -0.4203 2.7233 2.7243 2.9412 2.9493 3.4667 3.4742 3.5140 3.5143 4.4597 4.4634 k =-0.3545 0.3521 0.1777 ( 7790 PWs) bands (ev): -10.7448 -10.7422 -10.6556 -10.6524 -2.4825 -2.4793 -2.0002 -1.9946 -1.2536 -1.2531 -1.1374 -1.1357 -1.1008 -1.0957 -0.4245 -0.4178 2.7119 2.7130 2.9396 2.9480 3.4469 3.4545 3.5001 3.5005 4.4911 4.4964 k =-0.3636 0.3611 0.1777 ( 7782 PWs) bands (ev): -10.7456 -10.7431 -10.6663 -10.6633 -2.4691 -2.4658 -2.0140 -2.0089 -1.1975 -1.1943 -1.1374 -1.1327 -1.0814 -1.0755 -0.4216 -0.4148 2.7036 2.7048 2.9377 2.9464 3.4277 3.4353 3.4864 3.4868 4.5182 4.5236 k =-0.3727 0.3702 0.1777 ( 7782 PWs) bands (ev): -10.7469 -10.7446 -10.6771 -10.6743 -2.4517 -2.4484 -2.0269 -2.0221 -1.1762 -1.1727 -1.1094 -1.1057 -1.0537 -1.0488 -0.4183 -0.4116 2.6992 2.7005 2.9359 2.9447 3.4097 3.4171 3.4731 3.4734 4.5419 4.5460 k =-0.3818 0.3792 0.1777 ( 7774 PWs) bands (ev): -10.7488 -10.7465 -10.6878 -10.6851 -2.4310 -2.4276 -2.0388 -2.0345 -1.1766 -1.1744 -1.0861 -1.0851 -1.0003 -0.9986 -0.4149 -0.4083 2.6990 2.7004 2.9342 2.9430 3.3933 3.4005 3.4603 3.4606 4.5646 4.5675 k =-0.3909 0.3882 0.1777 ( 7776 PWs) bands (ev): -10.7510 -10.7489 -10.6983 -10.6957 -2.4071 -2.4038 -2.0498 -2.0458 -1.1807 -1.1789 -1.0807 -1.0778 -0.9336 -0.9330 -0.4112 -0.4049 2.7034 2.7048 2.9327 2.9413 3.3789 3.3858 3.4483 3.4485 4.5872 4.5893 k =-0.4000 0.3972 0.1777 ( 7772 PWs) bands (ev): -10.7535 -10.7515 -10.7084 -10.7060 -2.3806 -2.3773 -2.0599 -2.0563 -1.1850 -1.1834 -1.0825 -1.0790 -0.8645 -0.8642 -0.4075 -0.4015 2.7123 2.7137 2.9314 2.9397 3.3668 3.3734 3.4370 3.4372 4.6098 4.6113 k =-0.4091 0.4063 0.1777 ( 7776 PWs) bands (ev): -10.7562 -10.7543 -10.7180 -10.7159 -2.3520 -2.3488 -2.0690 -2.0658 -1.1890 -1.1874 -1.0894 -1.0858 -0.7964 -0.7962 -0.4038 -0.3982 2.7254 2.7267 2.9303 2.9381 3.3572 3.3633 3.4266 3.4267 4.6321 4.6331 k =-0.4182 0.4153 0.1777 ( 7786 PWs) bands (ev): -10.7589 -10.7572 -10.7271 -10.7251 -2.3220 -2.3188 -2.0773 -2.0743 -1.1924 -1.1908 -1.1004 -1.0971 -0.7309 -0.7307 -0.4002 -0.3950 2.7421 2.7434 2.9294 2.9368 3.3501 3.3556 3.4172 3.4173 4.6536 4.6542 k =-0.4273 0.4243 0.1777 ( 7790 PWs) bands (ev): -10.7616 -10.7601 -10.7354 -10.7337 -2.2910 -2.2880 -2.0846 -2.0820 -1.1954 -1.1937 -1.1149 -1.1120 -0.6691 -0.6688 -0.3968 -0.3920 2.7616 2.7627 2.9288 2.9355 3.3454 3.3503 3.4088 3.4088 4.6738 4.6743 k =-0.4364 0.4334 0.1777 ( 7784 PWs) bands (ev): -10.7642 -10.7629 -10.7430 -10.7415 -2.2600 -2.2571 -2.0911 -2.0887 -1.1981 -1.1960 -1.1317 -1.1295 -0.6120 -0.6117 -0.3936 -0.3893 2.7829 2.7839 2.9284 2.9343 3.3430 3.3473 3.4013 3.4014 4.6926 4.6927 k =-0.4455 0.4424 0.1777 ( 7784 PWs) bands (ev): -10.7667 -10.7656 -10.7497 -10.7484 -2.2297 -2.2270 -2.0966 -2.0946 -1.2005 -1.1979 -1.1498 -1.1485 -0.5606 -0.5602 -0.3907 -0.3869 2.8049 2.8058 2.9282 2.9333 3.3425 3.3461 3.3950 3.3951 4.7093 4.7094 k =-0.4545 0.4514 0.1777 ( 7790 PWs) bands (ev): -10.7689 -10.7679 -10.7555 -10.7544 -2.2012 -2.1987 -2.1013 -2.0996 -1.2030 -1.1995 -1.1677 -1.1676 -0.5156 -0.5151 -0.3882 -0.3848 2.8264 2.8271 2.9281 2.9324 3.3435 3.3464 3.3896 3.3898 4.7238 4.7241 k =-0.4636 0.4604 0.1777 ( 7784 PWs) bands (ev): -10.7707 -10.7700 -10.7603 -10.7594 -2.1755 -2.1733 -2.1052 -2.1037 -1.2067 -1.2014 -1.1855 -1.1831 -0.4776 -0.4771 -0.3860 -0.3832 2.8460 2.8466 2.9282 2.9316 3.3454 3.3477 3.3853 3.3855 4.7358 4.7364 k =-0.4727 0.4695 0.1777 ( 7788 PWs) bands (ev): -10.7722 -10.7717 -10.7641 -10.7634 -2.1538 -2.1519 -2.1082 -2.1069 -1.2134 -1.2072 -1.1970 -1.1930 -0.4474 -0.4468 -0.3843 -0.3820 2.8628 2.8632 2.9284 2.9309 3.3477 3.3494 3.3820 3.3822 4.7451 4.7460 k =-0.4818 0.4785 0.1777 ( 7784 PWs) bands (ev): -10.7733 -10.7729 -10.7667 -10.7663 -2.1371 -2.1355 -2.1105 -2.1094 -1.2219 -1.2182 -1.1995 -1.1973 -0.4254 -0.4247 -0.3831 -0.3813 2.8755 2.8758 2.9286 2.9303 3.3499 3.3510 3.3797 3.3798 4.7518 4.7527 k =-0.4909 0.4875 0.1777 ( 7772 PWs) bands (ev): -10.7739 -10.7737 -10.7683 -10.7681 -2.1262 -2.1252 -2.1120 -2.1112 -1.2281 -1.2265 -1.2000 -1.1991 -0.4118 -0.4112 -0.3823 -0.3812 2.8836 2.8837 2.9290 2.9298 3.3515 3.3521 3.3784 3.3784 4.7558 4.7564 k =-0.5000 0.4966 0.1777 ( 7776 PWs) bands (ev): -10.7741 -10.7741 -10.7687 -10.7687 -2.1219 -2.1219 -2.1123 -2.1123 -1.2299 -1.2299 -1.1998 -1.1998 -0.4069 -0.4069 -0.3816 -0.3816 2.8863 2.8863 2.9293 2.9293 3.3523 3.3523 3.3780 3.3780 4.7573 4.7573 Writing output data file LaS.save init_run : 0.30s CPU 0.61s WALL ( 1 calls) electrons : 470.48s CPU 494.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 470.47s CPU 494.14s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.10s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 368 calls) cegterg : 447.63s CPU 469.84s WALL ( 1707 calls) Called by sum_band: Called by *egterg: h_psi : 311.43s CPU 347.24s WALL ( 33907 calls) s_psi : 19.47s CPU 19.93s WALL ( 33907 calls) g_psi : 0.96s CPU 1.19s WALL ( 31832 calls) cdiaghg : 78.76s CPU 64.79s WALL ( 32200 calls) cegterg:over : 20.96s CPU 20.64s WALL ( 31832 calls) cegterg:upda : 5.66s CPU 12.79s WALL ( 31832 calls) cegterg:last : 5.91s CPU 7.88s WALL ( 4612 calls) Called by h_psi: h_psi:vloc : 267.71s CPU 301.12s WALL ( 33907 calls) h_psi:vnl : 43.45s CPU 45.37s WALL ( 33907 calls) add_vuspsi : 20.58s CPU 22.44s WALL ( 33907 calls) General routines calbec : 22.82s CPU 22.84s WALL ( 33907 calls) fft : 0.02s CPU 0.05s WALL ( 15 calls) fftw : 258.80s CPU 288.96s WALL ( 1466632 calls) davcio : 0.11s CPU 0.16s WALL ( 736 calls) Parallel routines fft_scatter : 173.79s CPU 181.08s WALL ( 1466647 calls) PWSCF : 8m10.53s CPU 8m44.01s WALL This run was terminated on: 16:17:46 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=