Program PWSCF v.5.1.1 starts on 8Oct2015 at 18: 8:31 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./AlAgS2.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 11 11 3 421 421 67 Max 12 12 4 428 428 78 Sum 559 559 163 20305 20305 3445 bravais-lattice index = 14 lattice parameter (alat) = 6.6140 a.u. unit-cell volume = 489.6879 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 182.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.614041 celldm(2)= 1.000000 celldm(3)= 1.954286 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.954286 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.511696 ) 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 3 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Al 3.00 26.98150 Al( 1.00) Ag 11.00 107.86820 Ag( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 362 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027624 k( 2) = ( 0.0096154 0.0055514 -0.0000000), wk = 0.0027624 k( 3) = ( 0.0192308 0.0111029 -0.0000000), wk = 0.0027624 k( 4) = ( 0.0288462 0.0166543 -0.0000000), wk = 0.0027624 k( 5) = ( 0.0384615 0.0222058 -0.0000000), wk = 0.0027624 k( 6) = ( 0.0480769 0.0277572 -0.0000000), wk = 0.0027624 k( 7) = ( 0.0576923 0.0333087 -0.0000000), wk = 0.0027624 k( 8) = ( 0.0673077 0.0388601 -0.0000000), wk = 0.0027624 k( 9) = ( 0.0769231 0.0444116 -0.0000000), wk = 0.0027624 k( 10) = ( 0.0865385 0.0499630 -0.0000000), wk = 0.0027624 k( 11) = ( 0.0961538 0.0555145 -0.0000000), wk = 0.0027624 k( 12) = ( 0.1057692 0.0610659 -0.0000000), wk = 0.0027624 k( 13) = ( 0.1153846 0.0666173 -0.0000000), wk = 0.0027624 k( 14) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0027624 k( 15) = ( 0.1346154 0.0777202 -0.0000000), wk = 0.0027624 k( 16) = ( 0.1442308 0.0832717 -0.0000000), wk = 0.0027624 k( 17) = ( 0.1538461 0.0888231 -0.0000000), wk = 0.0027624 k( 18) = ( 0.1634615 0.0943746 -0.0000000), wk = 0.0027624 k( 19) = ( 0.1730769 0.0999260 -0.0000000), wk = 0.0027624 k( 20) = ( 0.1826923 0.1054775 -0.0000000), wk = 0.0027624 k( 21) = ( 0.1923077 0.1110289 -0.0000000), wk = 0.0027624 k( 22) = ( 0.2019231 0.1165803 -0.0000000), wk = 0.0027624 k( 23) = ( 0.2115385 0.1221318 -0.0000000), wk = 0.0027624 k( 24) = ( 0.2211539 0.1276832 -0.0000000), wk = 0.0027624 k( 25) = ( 0.2307692 0.1332347 -0.0000000), wk = 0.0027624 k( 26) = ( 0.2403846 0.1387861 -0.0000000), wk = 0.0027624 k( 27) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027624 k( 28) = ( 0.2596154 0.1498890 -0.0000000), wk = 0.0027624 k( 29) = ( 0.2692308 0.1554405 -0.0000000), wk = 0.0027624 k( 30) = ( 0.2788462 0.1609919 -0.0000000), wk = 0.0027624 k( 31) = ( 0.2884615 0.1665433 -0.0000000), wk = 0.0027624 k( 32) = ( 0.2980769 0.1720948 -0.0000000), wk = 0.0027624 k( 33) = ( 0.3076923 0.1776462 -0.0000000), wk = 0.0027624 k( 34) = ( 0.3173077 0.1831977 -0.0000000), wk = 0.0027624 k( 35) = ( 0.3269231 0.1887491 -0.0000000), wk = 0.0027624 k( 36) = ( 0.3365385 0.1943006 -0.0000000), wk = 0.0027624 k( 37) = ( 0.3461538 0.1998520 -0.0000000), wk = 0.0027624 k( 38) = ( 0.3557692 0.2054035 -0.0000000), wk = 0.0027624 k( 39) = ( 0.3653846 0.2109549 -0.0000000), wk = 0.0027624 k( 40) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0027624 k( 41) = ( 0.3846154 0.2220578 -0.0000000), wk = 0.0027624 k( 42) = ( 0.3942308 0.2276092 -0.0000000), wk = 0.0027624 k( 43) = ( 0.4038462 0.2331607 -0.0000000), wk = 0.0027624 k( 44) = ( 0.4134615 0.2387121 -0.0000000), wk = 0.0027624 k( 45) = ( 0.4230769 0.2442636 -0.0000000), wk = 0.0027624 k( 46) = ( 0.4326923 0.2498150 -0.0000000), wk = 0.0027624 k( 47) = ( 0.4423077 0.2553665 -0.0000000), wk = 0.0027624 k( 48) = ( 0.4519231 0.2609179 -0.0000000), wk = 0.0027624 k( 49) = ( 0.4615385 0.2664694 -0.0000000), wk = 0.0027624 k( 50) = ( 0.4711538 0.2720208 -0.0000000), wk = 0.0027624 k( 51) = ( 0.4807692 0.2775722 -0.0000000), wk = 0.0027624 k( 52) = ( 0.4903846 0.2831237 -0.0000000), wk = 0.0027624 k( 53) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027624 k( 54) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027624 k( 55) = ( 0.4944444 0.2982976 -0.0000000), wk = 0.0027624 k( 56) = ( 0.4888889 0.3079201 -0.0000000), wk = 0.0027624 k( 57) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0027624 k( 58) = ( 0.4777778 0.3271651 -0.0000000), wk = 0.0027624 k( 59) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0027624 k( 60) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0027624 k( 61) = ( 0.4611111 0.3560327 -0.0000000), wk = 0.0027624 k( 62) = ( 0.4555556 0.3656552 -0.0000000), wk = 0.0027624 k( 63) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0027624 k( 64) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0027624 k( 65) = ( 0.4388889 0.3945227 -0.0000000), wk = 0.0027624 k( 66) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0027624 k( 67) = ( 0.4277778 0.4137677 -0.0000000), wk = 0.0027624 k( 68) = ( 0.4222222 0.4233902 -0.0000000), wk = 0.0027624 k( 69) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0027624 k( 70) = ( 0.4111111 0.4426352 -0.0000000), wk = 0.0027624 k( 71) = ( 0.4055556 0.4522577 -0.0000000), wk = 0.0027624 k( 72) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0027624 k( 73) = ( 0.3944444 0.4715027 -0.0000000), wk = 0.0027624 k( 74) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0027624 k( 75) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0027624 k( 76) = ( 0.3777778 0.5003702 -0.0000000), wk = 0.0027624 k( 77) = ( 0.3722222 0.5099927 -0.0000000), wk = 0.0027624 k( 78) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0027624 k( 79) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0027624 k( 80) = ( 0.3555556 0.5388603 -0.0000000), wk = 0.0027624 k( 81) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0027624 k( 82) = ( 0.3444444 0.5581053 -0.0000000), wk = 0.0027624 k( 83) = ( 0.3388889 0.5677278 -0.0000000), wk = 0.0027624 k( 84) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027624 k( 85) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027624 k( 86) = ( 0.3277778 0.5677278 -0.0000000), wk = 0.0027624 k( 87) = ( 0.3222222 0.5581053 -0.0000000), wk = 0.0027624 k( 88) = ( 0.3166667 0.5484828 -0.0000000), wk = 0.0027624 k( 89) = ( 0.3111111 0.5388602 -0.0000000), wk = 0.0027624 k( 90) = ( 0.3055556 0.5292378 -0.0000000), wk = 0.0027624 k( 91) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0027624 k( 92) = ( 0.2944444 0.5099927 -0.0000000), wk = 0.0027624 k( 93) = ( 0.2888889 0.5003702 -0.0000000), wk = 0.0027624 k( 94) = ( 0.2833333 0.4907477 -0.0000000), wk = 0.0027624 k( 95) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0027624 k( 96) = ( 0.2722222 0.4715027 -0.0000000), wk = 0.0027624 k( 97) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0027624 k( 98) = ( 0.2611111 0.4522577 -0.0000000), wk = 0.0027624 k( 99) = ( 0.2555556 0.4426352 -0.0000000), wk = 0.0027624 k( 100) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0027624 k( 101) = ( 0.2444444 0.4233902 -0.0000000), wk = 0.0027624 k( 102) = ( 0.2388889 0.4137677 -0.0000000), wk = 0.0027624 k( 103) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0027624 k( 104) = ( 0.2277778 0.3945227 -0.0000000), wk = 0.0027624 k( 105) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0027624 k( 106) = ( 0.2166667 0.3752777 -0.0000000), wk = 0.0027624 k( 107) = ( 0.2111111 0.3656552 -0.0000000), wk = 0.0027624 k( 108) = ( 0.2055556 0.3560327 -0.0000000), wk = 0.0027624 k( 109) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0027624 k( 110) = ( 0.1944444 0.3367876 -0.0000000), wk = 0.0027624 k( 111) = ( 0.1888889 0.3271652 -0.0000000), wk = 0.0027624 k( 112) = ( 0.1833333 0.3175426 -0.0000000), wk = 0.0027624 k( 113) = ( 0.1777778 0.3079201 -0.0000000), wk = 0.0027624 k( 114) = ( 0.1722222 0.2982976 -0.0000000), wk = 0.0027624 k( 115) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027624 k( 116) = ( 0.1611111 0.2790526 -0.0000000), wk = 0.0027624 k( 117) = ( 0.1555556 0.2694301 -0.0000000), wk = 0.0027624 k( 118) = ( 0.1500000 0.2598076 -0.0000000), wk = 0.0027624 k( 119) = ( 0.1444444 0.2501851 -0.0000000), wk = 0.0027624 k( 120) = ( 0.1388889 0.2405626 -0.0000000), wk = 0.0027624 k( 121) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0027624 k( 122) = ( 0.1277778 0.2213176 -0.0000000), wk = 0.0027624 k( 123) = ( 0.1222222 0.2116951 -0.0000000), wk = 0.0027624 k( 124) = ( 0.1166667 0.2020726 -0.0000000), wk = 0.0027624 k( 125) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0027624 k( 126) = ( 0.1055556 0.1828276 -0.0000000), wk = 0.0027624 k( 127) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0027624 k( 128) = ( 0.0944444 0.1635826 -0.0000000), wk = 0.0027624 k( 129) = ( 0.0888889 0.1539601 -0.0000000), wk = 0.0027624 k( 130) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0027624 k( 131) = ( 0.0777778 0.1347151 -0.0000000), wk = 0.0027624 k( 132) = ( 0.0722222 0.1250926 -0.0000000), wk = 0.0027624 k( 133) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0027624 k( 134) = ( 0.0611111 0.1058475 -0.0000000), wk = 0.0027624 k( 135) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0027624 k( 136) = ( 0.0500000 0.0866025 -0.0000000), wk = 0.0027624 k( 137) = ( 0.0444444 0.0769800 -0.0000000), wk = 0.0027624 k( 138) = ( 0.0388889 0.0673575 -0.0000000), wk = 0.0027624 k( 139) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0027624 k( 140) = ( 0.0277778 0.0481125 -0.0000000), wk = 0.0027624 k( 141) = ( 0.0222222 0.0384900 -0.0000000), wk = 0.0027624 k( 142) = ( 0.0166667 0.0288675 -0.0000000), wk = 0.0027624 k( 143) = ( 0.0111111 0.0192450 -0.0000000), wk = 0.0027624 k( 144) = ( 0.0055556 0.0096225 -0.0000000), wk = 0.0027624 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027624 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027624 k( 147) = ( 0.0000000 0.0000000 0.0111238), wk = 0.0027624 k( 148) = ( 0.0000000 0.0000000 0.0222476), wk = 0.0027624 k( 149) = ( 0.0000000 0.0000000 0.0333715), wk = 0.0027624 k( 150) = ( 0.0000000 0.0000000 0.0444953), wk = 0.0027624 k( 151) = ( 0.0000000 0.0000000 0.0556191), wk = 0.0027624 k( 152) = ( 0.0000000 0.0000000 0.0667429), wk = 0.0027624 k( 153) = ( 0.0000000 0.0000000 0.0778668), wk = 0.0027624 k( 154) = ( 0.0000000 0.0000000 0.0889906), wk = 0.0027624 k( 155) = ( 0.0000000 0.0000000 0.1001144), wk = 0.0027624 k( 156) = ( 0.0000000 0.0000000 0.1112382), wk = 0.0027624 k( 157) = ( 0.0000000 0.0000000 0.1223621), wk = 0.0027624 k( 158) = ( 0.0000000 0.0000000 0.1334859), wk = 0.0027624 k( 159) = ( 0.0000000 0.0000000 0.1446097), wk = 0.0027624 k( 160) = ( 0.0000000 0.0000000 0.1557335), wk = 0.0027624 k( 161) = ( 0.0000000 0.0000000 0.1668574), wk = 0.0027624 k( 162) = ( 0.0000000 0.0000000 0.1779812), wk = 0.0027624 k( 163) = ( 0.0000000 0.0000000 0.1891050), wk = 0.0027624 k( 164) = ( 0.0000000 0.0000000 0.2002288), wk = 0.0027624 k( 165) = ( 0.0000000 0.0000000 0.2113527), wk = 0.0027624 k( 166) = ( 0.0000000 0.0000000 0.2224765), wk = 0.0027624 k( 167) = ( 0.0000000 0.0000000 0.2336003), wk = 0.0027624 k( 168) = ( 0.0000000 0.0000000 0.2447241), wk = 0.0027624 k( 169) = ( 0.0000000 0.0000000 0.2558480), wk = 0.0027624 k( 170) = ( 0.0000000 0.0000000 0.2558480), wk = 0.0027624 k( 171) = ( 0.0096154 0.0055514 0.2558480), wk = 0.0027624 k( 172) = ( 0.0192308 0.0111029 0.2558480), wk = 0.0027624 k( 173) = ( 0.0288462 0.0166543 0.2558480), wk = 0.0027624 k( 174) = ( 0.0384615 0.0222058 0.2558480), wk = 0.0027624 k( 175) = ( 0.0480769 0.0277572 0.2558480), wk = 0.0027624 k( 176) = ( 0.0576923 0.0333087 0.2558480), wk = 0.0027624 k( 177) = ( 0.0673077 0.0388601 0.2558480), wk = 0.0027624 k( 178) = ( 0.0769231 0.0444116 0.2558480), wk = 0.0027624 k( 179) = ( 0.0865385 0.0499630 0.2558480), wk = 0.0027624 k( 180) = ( 0.0961538 0.0555145 0.2558480), wk = 0.0027624 k( 181) = ( 0.1057692 0.0610659 0.2558480), wk = 0.0027624 k( 182) = ( 0.1153846 0.0666173 0.2558480), wk = 0.0027624 k( 183) = ( 0.1250000 0.0721688 0.2558480), wk = 0.0027624 k( 184) = ( 0.1346154 0.0777202 0.2558480), wk = 0.0027624 k( 185) = ( 0.1442308 0.0832717 0.2558480), wk = 0.0027624 k( 186) = ( 0.1538461 0.0888231 0.2558480), wk = 0.0027624 k( 187) = ( 0.1634615 0.0943746 0.2558480), wk = 0.0027624 k( 188) = ( 0.1730769 0.0999260 0.2558480), wk = 0.0027624 k( 189) = ( 0.1826923 0.1054775 0.2558480), wk = 0.0027624 k( 190) = ( 0.1923077 0.1110289 0.2558480), wk = 0.0027624 k( 191) = ( 0.2019231 0.1165803 0.2558480), wk = 0.0027624 k( 192) = ( 0.2115385 0.1221318 0.2558480), wk = 0.0027624 k( 193) = ( 0.2211539 0.1276832 0.2558480), wk = 0.0027624 k( 194) = ( 0.2307692 0.1332347 0.2558480), wk = 0.0027624 k( 195) = ( 0.2403846 0.1387861 0.2558480), wk = 0.0027624 k( 196) = ( 0.2500000 0.1443376 0.2558480), wk = 0.0027624 k( 197) = ( 0.2596154 0.1498890 0.2558480), wk = 0.0027624 k( 198) = ( 0.2692308 0.1554405 0.2558480), wk = 0.0027624 k( 199) = ( 0.2788462 0.1609919 0.2558480), wk = 0.0027624 k( 200) = ( 0.2884615 0.1665433 0.2558480), wk = 0.0027624 k( 201) = ( 0.2980769 0.1720948 0.2558480), wk = 0.0027624 k( 202) = ( 0.3076923 0.1776462 0.2558480), wk = 0.0027624 k( 203) = ( 0.3173077 0.1831977 0.2558480), wk = 0.0027624 k( 204) = ( 0.3269231 0.1887491 0.2558480), wk = 0.0027624 k( 205) = ( 0.3365385 0.1943006 0.2558480), wk = 0.0027624 k( 206) = ( 0.3461538 0.1998520 0.2558480), wk = 0.0027624 k( 207) = ( 0.3557692 0.2054035 0.2558480), wk = 0.0027624 k( 208) = ( 0.3653846 0.2109549 0.2558480), wk = 0.0027624 k( 209) = ( 0.3750000 0.2165064 0.2558480), wk = 0.0027624 k( 210) = ( 0.3846154 0.2220578 0.2558480), wk = 0.0027624 k( 211) = ( 0.3942308 0.2276092 0.2558480), wk = 0.0027624 k( 212) = ( 0.4038462 0.2331607 0.2558480), wk = 0.0027624 k( 213) = ( 0.4134615 0.2387121 0.2558480), wk = 0.0027624 k( 214) = ( 0.4230769 0.2442636 0.2558480), wk = 0.0027624 k( 215) = ( 0.4326923 0.2498150 0.2558480), wk = 0.0027624 k( 216) = ( 0.4423077 0.2553665 0.2558480), wk = 0.0027624 k( 217) = ( 0.4519231 0.2609179 0.2558480), wk = 0.0027624 k( 218) = ( 0.4615385 0.2664694 0.2558480), wk = 0.0027624 k( 219) = ( 0.4711538 0.2720208 0.2558480), wk = 0.0027624 k( 220) = ( 0.4807692 0.2775722 0.2558480), wk = 0.0027624 k( 221) = ( 0.4903846 0.2831237 0.2558480), wk = 0.0027624 k( 222) = ( 0.5000000 0.2886751 0.2558480), wk = 0.0027624 k( 223) = ( 0.5000000 0.2886751 0.2558480), wk = 0.0027624 k( 224) = ( 0.4944444 0.2982976 0.2558480), wk = 0.0027624 k( 225) = ( 0.4888889 0.3079201 0.2558480), wk = 0.0027624 k( 226) = ( 0.4833333 0.3175426 0.2558480), wk = 0.0027624 k( 227) = ( 0.4777778 0.3271651 0.2558480), wk = 0.0027624 k( 228) = ( 0.4722222 0.3367877 0.2558480), wk = 0.0027624 k( 229) = ( 0.4666667 0.3464102 0.2558480), wk = 0.0027624 k( 230) = ( 0.4611111 0.3560327 0.2558480), wk = 0.0027624 k( 231) = ( 0.4555556 0.3656552 0.2558480), wk = 0.0027624 k( 232) = ( 0.4500000 0.3752777 0.2558480), wk = 0.0027624 k( 233) = ( 0.4444444 0.3849002 0.2558480), wk = 0.0027624 k( 234) = ( 0.4388889 0.3945227 0.2558480), wk = 0.0027624 k( 235) = ( 0.4333333 0.4041452 0.2558480), wk = 0.0027624 k( 236) = ( 0.4277778 0.4137677 0.2558480), wk = 0.0027624 k( 237) = ( 0.4222222 0.4233902 0.2558480), wk = 0.0027624 k( 238) = ( 0.4166667 0.4330127 0.2558480), wk = 0.0027624 k( 239) = ( 0.4111111 0.4426352 0.2558480), wk = 0.0027624 k( 240) = ( 0.4055556 0.4522577 0.2558480), wk = 0.0027624 k( 241) = ( 0.4000000 0.4618802 0.2558480), wk = 0.0027624 k( 242) = ( 0.3944444 0.4715027 0.2558480), wk = 0.0027624 k( 243) = ( 0.3888889 0.4811252 0.2558480), wk = 0.0027624 k( 244) = ( 0.3833333 0.4907477 0.2558480), wk = 0.0027624 k( 245) = ( 0.3777778 0.5003702 0.2558480), wk = 0.0027624 k( 246) = ( 0.3722222 0.5099927 0.2558480), wk = 0.0027624 k( 247) = ( 0.3666667 0.5196152 0.2558480), wk = 0.0027624 k( 248) = ( 0.3611111 0.5292377 0.2558480), wk = 0.0027624 k( 249) = ( 0.3555556 0.5388603 0.2558480), wk = 0.0027624 k( 250) = ( 0.3500000 0.5484828 0.2558480), wk = 0.0027624 k( 251) = ( 0.3444444 0.5581053 0.2558480), wk = 0.0027624 k( 252) = ( 0.3388889 0.5677278 0.2558480), wk = 0.0027624 k( 253) = ( 0.3333333 0.5773503 0.2558480), wk = 0.0027624 k( 254) = ( 0.3333333 0.5773503 0.2558480), wk = 0.0027624 k( 255) = ( 0.3277778 0.5677278 0.2558480), wk = 0.0027624 k( 256) = ( 0.3222222 0.5581053 0.2558480), wk = 0.0027624 k( 257) = ( 0.3166667 0.5484828 0.2558480), wk = 0.0027624 k( 258) = ( 0.3111111 0.5388602 0.2558480), wk = 0.0027624 k( 259) = ( 0.3055556 0.5292378 0.2558480), wk = 0.0027624 k( 260) = ( 0.3000000 0.5196152 0.2558480), wk = 0.0027624 k( 261) = ( 0.2944444 0.5099927 0.2558480), wk = 0.0027624 k( 262) = ( 0.2888889 0.5003702 0.2558480), wk = 0.0027624 k( 263) = ( 0.2833333 0.4907477 0.2558480), wk = 0.0027624 k( 264) = ( 0.2777778 0.4811252 0.2558480), wk = 0.0027624 k( 265) = ( 0.2722222 0.4715027 0.2558480), wk = 0.0027624 k( 266) = ( 0.2666667 0.4618802 0.2558480), wk = 0.0027624 k( 267) = ( 0.2611111 0.4522577 0.2558480), wk = 0.0027624 k( 268) = ( 0.2555556 0.4426352 0.2558480), wk = 0.0027624 k( 269) = ( 0.2500000 0.4330127 0.2558480), wk = 0.0027624 k( 270) = ( 0.2444444 0.4233902 0.2558480), wk = 0.0027624 k( 271) = ( 0.2388889 0.4137677 0.2558480), wk = 0.0027624 k( 272) = ( 0.2333333 0.4041452 0.2558480), wk = 0.0027624 k( 273) = ( 0.2277778 0.3945227 0.2558480), wk = 0.0027624 k( 274) = ( 0.2222222 0.3849002 0.2558480), wk = 0.0027624 k( 275) = ( 0.2166667 0.3752777 0.2558480), wk = 0.0027624 k( 276) = ( 0.2111111 0.3656552 0.2558480), wk = 0.0027624 k( 277) = ( 0.2055556 0.3560327 0.2558480), wk = 0.0027624 k( 278) = ( 0.2000000 0.3464102 0.2558480), wk = 0.0027624 k( 279) = ( 0.1944444 0.3367876 0.2558480), wk = 0.0027624 k( 280) = ( 0.1888889 0.3271652 0.2558480), wk = 0.0027624 k( 281) = ( 0.1833333 0.3175426 0.2558480), wk = 0.0027624 k( 282) = ( 0.1777778 0.3079201 0.2558480), wk = 0.0027624 k( 283) = ( 0.1722222 0.2982976 0.2558480), wk = 0.0027624 k( 284) = ( 0.1666667 0.2886751 0.2558480), wk = 0.0027624 k( 285) = ( 0.1611111 0.2790526 0.2558480), wk = 0.0027624 k( 286) = ( 0.1555556 0.2694301 0.2558480), wk = 0.0027624 k( 287) = ( 0.1500000 0.2598076 0.2558480), wk = 0.0027624 k( 288) = ( 0.1444444 0.2501851 0.2558480), wk = 0.0027624 k( 289) = ( 0.1388889 0.2405626 0.2558480), wk = 0.0027624 k( 290) = ( 0.1333333 0.2309401 0.2558480), wk = 0.0027624 k( 291) = ( 0.1277778 0.2213176 0.2558480), wk = 0.0027624 k( 292) = ( 0.1222222 0.2116951 0.2558480), wk = 0.0027624 k( 293) = ( 0.1166667 0.2020726 0.2558480), wk = 0.0027624 k( 294) = ( 0.1111111 0.1924501 0.2558480), wk = 0.0027624 k( 295) = ( 0.1055556 0.1828276 0.2558480), wk = 0.0027624 k( 296) = ( 0.1000000 0.1732051 0.2558480), wk = 0.0027624 k( 297) = ( 0.0944444 0.1635826 0.2558480), wk = 0.0027624 k( 298) = ( 0.0888889 0.1539601 0.2558480), wk = 0.0027624 k( 299) = ( 0.0833333 0.1443376 0.2558480), wk = 0.0027624 k( 300) = ( 0.0777778 0.1347151 0.2558480), wk = 0.0027624 k( 301) = ( 0.0722222 0.1250926 0.2558480), wk = 0.0027624 k( 302) = ( 0.0666667 0.1154701 0.2558480), wk = 0.0027624 k( 303) = ( 0.0611111 0.1058475 0.2558480), wk = 0.0027624 k( 304) = ( 0.0555556 0.0962251 0.2558480), wk = 0.0027624 k( 305) = ( 0.0500000 0.0866025 0.2558480), wk = 0.0027624 k( 306) = ( 0.0444444 0.0769800 0.2558480), wk = 0.0027624 k( 307) = ( 0.0388889 0.0673575 0.2558480), wk = 0.0027624 k( 308) = ( 0.0333333 0.0577350 0.2558480), wk = 0.0027624 k( 309) = ( 0.0277778 0.0481125 0.2558480), wk = 0.0027624 k( 310) = ( 0.0222222 0.0384900 0.2558480), wk = 0.0027624 k( 311) = ( 0.0166667 0.0288675 0.2558480), wk = 0.0027624 k( 312) = ( 0.0111111 0.0192450 0.2558480), wk = 0.0027624 k( 313) = ( 0.0055556 0.0096225 0.2558480), wk = 0.0027624 k( 314) = ( 0.0000000 0.0000000 0.2558480), wk = 0.0027624 k( 315) = ( 0.5000000 0.2886751 0.2558480), wk = 0.0027624 k( 316) = ( 0.5000000 0.2886751 0.2447241), wk = 0.0027624 k( 317) = ( 0.5000000 0.2886751 0.2336003), wk = 0.0027624 k( 318) = ( 0.5000000 0.2886751 0.2224765), wk = 0.0027624 k( 319) = ( 0.5000000 0.2886751 0.2113527), wk = 0.0027624 k( 320) = ( 0.5000000 0.2886751 0.2002288), wk = 0.0027624 k( 321) = ( 0.5000000 0.2886751 0.1891050), wk = 0.0027624 k( 322) = ( 0.5000000 0.2886751 0.1779812), wk = 0.0027624 k( 323) = ( 0.5000000 0.2886751 0.1668574), wk = 0.0027624 k( 324) = ( 0.5000000 0.2886751 0.1557335), wk = 0.0027624 k( 325) = ( 0.5000000 0.2886751 0.1446097), wk = 0.0027624 k( 326) = ( 0.5000000 0.2886751 0.1334859), wk = 0.0027624 k( 327) = ( 0.5000000 0.2886751 0.1223621), wk = 0.0027624 k( 328) = ( 0.5000000 0.2886751 0.1112382), wk = 0.0027624 k( 329) = ( 0.5000000 0.2886751 0.1001144), wk = 0.0027624 k( 330) = ( 0.5000000 0.2886751 0.0889906), wk = 0.0027624 k( 331) = ( 0.5000000 0.2886751 0.0778668), wk = 0.0027624 k( 332) = ( 0.5000000 0.2886751 0.0667429), wk = 0.0027624 k( 333) = ( 0.5000000 0.2886751 0.0556191), wk = 0.0027624 k( 334) = ( 0.5000000 0.2886751 0.0444953), wk = 0.0027624 k( 335) = ( 0.5000000 0.2886751 0.0333715), wk = 0.0027624 k( 336) = ( 0.5000000 0.2886751 0.0222476), wk = 0.0027624 k( 337) = ( 0.5000000 0.2886751 0.0111238), wk = 0.0027624 k( 338) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027624 k( 339) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027624 k( 340) = ( 0.3333333 0.5773503 0.0111238), wk = 0.0027624 k( 341) = ( 0.3333333 0.5773503 0.0222476), wk = 0.0027624 k( 342) = ( 0.3333333 0.5773503 0.0333715), wk = 0.0027624 k( 343) = ( 0.3333333 0.5773503 0.0444953), wk = 0.0027624 k( 344) = ( 0.3333333 0.5773503 0.0556191), wk = 0.0027624 k( 345) = ( 0.3333333 0.5773503 0.0667429), wk = 0.0027624 k( 346) = ( 0.3333333 0.5773503 0.0778668), wk = 0.0027624 k( 347) = ( 0.3333333 0.5773503 0.0889906), wk = 0.0027624 k( 348) = ( 0.3333333 0.5773503 0.1001144), wk = 0.0027624 k( 349) = ( 0.3333333 0.5773503 0.1112382), wk = 0.0027624 k( 350) = ( 0.3333333 0.5773503 0.1223621), wk = 0.0027624 k( 351) = ( 0.3333333 0.5773503 0.1334859), wk = 0.0027624 k( 352) = ( 0.3333333 0.5773503 0.1446097), wk = 0.0027624 k( 353) = ( 0.3333333 0.5773503 0.1557335), wk = 0.0027624 k( 354) = ( 0.3333333 0.5773503 0.1668574), wk = 0.0027624 k( 355) = ( 0.3333333 0.5773503 0.1779812), wk = 0.0027624 k( 356) = ( 0.3333333 0.5773503 0.1891050), wk = 0.0027624 k( 357) = ( 0.3333333 0.5773503 0.2002288), wk = 0.0027624 k( 358) = ( 0.3333333 0.5773503 0.2113527), wk = 0.0027624 k( 359) = ( 0.3333333 0.5773503 0.2224765), wk = 0.0027624 k( 360) = ( 0.3333333 0.5773503 0.2336003), wk = 0.0027624 k( 361) = ( 0.3333333 0.5773503 0.2447241), wk = 0.0027624 k( 362) = ( 0.3333333 0.5773503 0.2558480), wk = 0.0027624 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027624 k( 2) = ( 0.0096154 0.0000000 -0.0000000), wk = 0.0027624 k( 3) = ( 0.0192308 0.0000000 0.0000000), wk = 0.0027624 k( 4) = ( 0.0288462 0.0000000 0.0000000), wk = 0.0027624 k( 5) = ( 0.0384615 0.0000000 0.0000000), wk = 0.0027624 k( 6) = ( 0.0480769 0.0000000 0.0000000), wk = 0.0027624 k( 7) = ( 0.0576923 0.0000000 0.0000000), wk = 0.0027624 k( 8) = ( 0.0673077 0.0000000 0.0000000), wk = 0.0027624 k( 9) = ( 0.0769231 0.0000000 0.0000000), wk = 0.0027624 k( 10) = ( 0.0865385 0.0000000 0.0000000), wk = 0.0027624 k( 11) = ( 0.0961538 0.0000000 0.0000000), wk = 0.0027624 k( 12) = ( 0.1057692 0.0000000 0.0000000), wk = 0.0027624 k( 13) = ( 0.1153846 0.0000000 0.0000000), wk = 0.0027624 k( 14) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0027624 k( 15) = ( 0.1346154 0.0000000 0.0000000), wk = 0.0027624 k( 16) = ( 0.1442308 0.0000000 0.0000000), wk = 0.0027624 k( 17) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0027624 k( 18) = ( 0.1634615 0.0000000 0.0000000), wk = 0.0027624 k( 19) = ( 0.1730769 0.0000000 0.0000000), wk = 0.0027624 k( 20) = ( 0.1826923 0.0000000 0.0000000), wk = 0.0027624 k( 21) = ( 0.1923077 0.0000000 -0.0000000), wk = 0.0027624 k( 22) = ( 0.2019231 0.0000000 0.0000000), wk = 0.0027624 k( 23) = ( 0.2115385 0.0000000 0.0000000), wk = 0.0027624 k( 24) = ( 0.2211539 0.0000000 0.0000000), wk = 0.0027624 k( 25) = ( 0.2307692 0.0000000 0.0000000), wk = 0.0027624 k( 26) = ( 0.2403846 0.0000000 0.0000000), wk = 0.0027624 k( 27) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0027624 k( 28) = ( 0.2596154 0.0000000 0.0000000), wk = 0.0027624 k( 29) = ( 0.2692308 0.0000000 -0.0000000), wk = 0.0027624 k( 30) = ( 0.2788462 0.0000000 0.0000000), wk = 0.0027624 k( 31) = ( 0.2884615 0.0000000 0.0000000), wk = 0.0027624 k( 32) = ( 0.2980769 0.0000000 0.0000000), wk = 0.0027624 k( 33) = ( 0.3076923 0.0000000 0.0000000), wk = 0.0027624 k( 34) = ( 0.3173077 0.0000000 0.0000000), wk = 0.0027624 k( 35) = ( 0.3269231 0.0000000 0.0000000), wk = 0.0027624 k( 36) = ( 0.3365385 0.0000000 0.0000000), wk = 0.0027624 k( 37) = ( 0.3461538 0.0000000 0.0000000), wk = 0.0027624 k( 38) = ( 0.3557692 0.0000000 0.0000000), wk = 0.0027624 k( 39) = ( 0.3653846 0.0000000 0.0000000), wk = 0.0027624 k( 40) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0027624 k( 41) = ( 0.3846154 0.0000000 -0.0000000), wk = 0.0027624 k( 42) = ( 0.3942308 0.0000000 0.0000000), wk = 0.0027624 k( 43) = ( 0.4038462 0.0000000 0.0000000), wk = 0.0027624 k( 44) = ( 0.4134615 0.0000000 0.0000000), wk = 0.0027624 k( 45) = ( 0.4230769 0.0000000 0.0000000), wk = 0.0027624 k( 46) = ( 0.4326923 0.0000000 0.0000000), wk = 0.0027624 k( 47) = ( 0.4423077 0.0000000 0.0000000), wk = 0.0027624 k( 48) = ( 0.4519231 0.0000000 0.0000000), wk = 0.0027624 k( 49) = ( 0.4615385 0.0000000 0.0000000), wk = 0.0027624 k( 50) = ( 0.4711538 0.0000000 0.0000000), wk = 0.0027624 k( 51) = ( 0.4807692 0.0000000 0.0000000), wk = 0.0027624 k( 52) = ( 0.4903846 0.0000000 0.0000000), wk = 0.0027624 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027624 k( 54) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027624 k( 55) = ( 0.4944444 0.0111111 0.0000000), wk = 0.0027624 k( 56) = ( 0.4888889 0.0222222 0.0000000), wk = 0.0027624 k( 57) = ( 0.4833333 0.0333333 0.0000000), wk = 0.0027624 k( 58) = ( 0.4777778 0.0444444 0.0000000), wk = 0.0027624 k( 59) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0027624 k( 60) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0027624 k( 61) = ( 0.4611111 0.0777778 0.0000000), wk = 0.0027624 k( 62) = ( 0.4555556 0.0888889 0.0000000), wk = 0.0027624 k( 63) = ( 0.4500000 0.1000000 0.0000000), wk = 0.0027624 k( 64) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0027624 k( 65) = ( 0.4388889 0.1222222 -0.0000000), wk = 0.0027624 k( 66) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0027624 k( 67) = ( 0.4277778 0.1444444 -0.0000000), wk = 0.0027624 k( 68) = ( 0.4222222 0.1555556 0.0000000), wk = 0.0027624 k( 69) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0027624 k( 70) = ( 0.4111111 0.1777778 0.0000000), wk = 0.0027624 k( 71) = ( 0.4055556 0.1888889 -0.0000000), wk = 0.0027624 k( 72) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0027624 k( 73) = ( 0.3944444 0.2111111 0.0000000), wk = 0.0027624 k( 74) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0027624 k( 75) = ( 0.3833333 0.2333333 0.0000000), wk = 0.0027624 k( 76) = ( 0.3777778 0.2444444 0.0000000), wk = 0.0027624 k( 77) = ( 0.3722222 0.2555556 0.0000000), wk = 0.0027624 k( 78) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0027624 k( 79) = ( 0.3611111 0.2777778 0.0000000), wk = 0.0027624 k( 80) = ( 0.3555556 0.2888889 0.0000000), wk = 0.0027624 k( 81) = ( 0.3500000 0.3000000 0.0000000), wk = 0.0027624 k( 82) = ( 0.3444444 0.3111111 -0.0000000), wk = 0.0027624 k( 83) = ( 0.3388889 0.3222222 0.0000000), wk = 0.0027624 k( 84) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027624 k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027624 k( 86) = ( 0.3277778 0.3277778 0.0000000), wk = 0.0027624 k( 87) = ( 0.3222222 0.3222222 0.0000000), wk = 0.0027624 k( 88) = ( 0.3166667 0.3166667 0.0000000), wk = 0.0027624 k( 89) = ( 0.3111111 0.3111111 0.0000000), wk = 0.0027624 k( 90) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0027624 k( 91) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0027624 k( 92) = ( 0.2944444 0.2944444 -0.0000000), wk = 0.0027624 k( 93) = ( 0.2888889 0.2888889 0.0000000), wk = 0.0027624 k( 94) = ( 0.2833333 0.2833333 -0.0000000), wk = 0.0027624 k( 95) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0027624 k( 96) = ( 0.2722222 0.2722222 -0.0000000), wk = 0.0027624 k( 97) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0027624 k( 98) = ( 0.2611111 0.2611111 0.0000000), wk = 0.0027624 k( 99) = ( 0.2555556 0.2555556 0.0000000), wk = 0.0027624 k( 100) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0027624 k( 101) = ( 0.2444444 0.2444444 0.0000000), wk = 0.0027624 k( 102) = ( 0.2388889 0.2388889 0.0000000), wk = 0.0027624 k( 103) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0027624 k( 104) = ( 0.2277778 0.2277778 0.0000000), wk = 0.0027624 k( 105) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0027624 k( 106) = ( 0.2166667 0.2166667 0.0000000), wk = 0.0027624 k( 107) = ( 0.2111111 0.2111111 0.0000000), wk = 0.0027624 k( 108) = ( 0.2055556 0.2055556 -0.0000000), wk = 0.0027624 k( 109) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0027624 k( 110) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0027624 k( 111) = ( 0.1888889 0.1888889 0.0000000), wk = 0.0027624 k( 112) = ( 0.1833333 0.1833333 0.0000000), wk = 0.0027624 k( 113) = ( 0.1777778 0.1777778 0.0000000), wk = 0.0027624 k( 114) = ( 0.1722222 0.1722222 -0.0000000), wk = 0.0027624 k( 115) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027624 k( 116) = ( 0.1611111 0.1611111 0.0000000), wk = 0.0027624 k( 117) = ( 0.1555556 0.1555556 0.0000000), wk = 0.0027624 k( 118) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0027624 k( 119) = ( 0.1444444 0.1444444 0.0000000), wk = 0.0027624 k( 120) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0027624 k( 121) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0027624 k( 122) = ( 0.1277778 0.1277778 0.0000000), wk = 0.0027624 k( 123) = ( 0.1222222 0.1222222 0.0000000), wk = 0.0027624 k( 124) = ( 0.1166667 0.1166667 0.0000000), wk = 0.0027624 k( 125) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0027624 k( 126) = ( 0.1055556 0.1055556 0.0000000), wk = 0.0027624 k( 127) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0027624 k( 128) = ( 0.0944444 0.0944444 0.0000000), wk = 0.0027624 k( 129) = ( 0.0888889 0.0888889 0.0000000), wk = 0.0027624 k( 130) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0027624 k( 131) = ( 0.0777778 0.0777778 0.0000000), wk = 0.0027624 k( 132) = ( 0.0722222 0.0722222 0.0000000), wk = 0.0027624 k( 133) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0027624 k( 134) = ( 0.0611111 0.0611111 0.0000000), wk = 0.0027624 k( 135) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0027624 k( 136) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0027624 k( 137) = ( 0.0444444 0.0444444 0.0000000), wk = 0.0027624 k( 138) = ( 0.0388889 0.0388889 0.0000000), wk = 0.0027624 k( 139) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0027624 k( 140) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0027624 k( 141) = ( 0.0222222 0.0222222 0.0000000), wk = 0.0027624 k( 142) = ( 0.0166667 0.0166667 0.0000000), wk = 0.0027624 k( 143) = ( 0.0111111 0.0111111 0.0000000), wk = 0.0027624 k( 144) = ( 0.0055556 0.0055556 0.0000000), wk = 0.0027624 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027624 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027624 k( 147) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0027624 k( 148) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0027624 k( 149) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0027624 k( 150) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0027624 k( 151) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0027624 k( 152) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0027624 k( 153) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0027624 k( 154) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0027624 k( 155) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0027624 k( 156) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0027624 k( 157) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0027624 k( 158) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0027624 k( 159) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0027624 k( 160) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0027624 k( 161) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0027624 k( 162) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0027624 k( 163) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0027624 k( 164) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0027624 k( 165) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0027624 k( 166) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0027624 k( 167) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0027624 k( 168) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0027624 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027624 k( 170) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027624 k( 171) = ( 0.0096154 0.0000000 0.5000000), wk = 0.0027624 k( 172) = ( 0.0192308 0.0000000 0.5000000), wk = 0.0027624 k( 173) = ( 0.0288462 0.0000000 0.5000000), wk = 0.0027624 k( 174) = ( 0.0384615 0.0000000 0.5000000), wk = 0.0027624 k( 175) = ( 0.0480769 0.0000000 0.5000000), wk = 0.0027624 k( 176) = ( 0.0576923 0.0000000 0.5000000), wk = 0.0027624 k( 177) = ( 0.0673077 0.0000000 0.5000000), wk = 0.0027624 k( 178) = ( 0.0769231 0.0000000 0.5000000), wk = 0.0027624 k( 179) = ( 0.0865385 0.0000000 0.5000000), wk = 0.0027624 k( 180) = ( 0.0961538 0.0000000 0.5000000), wk = 0.0027624 k( 181) = ( 0.1057692 0.0000000 0.5000000), wk = 0.0027624 k( 182) = ( 0.1153846 0.0000000 0.5000000), wk = 0.0027624 k( 183) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0027624 k( 184) = ( 0.1346154 0.0000000 0.5000000), wk = 0.0027624 k( 185) = ( 0.1442308 0.0000000 0.5000000), wk = 0.0027624 k( 186) = ( 0.1538461 0.0000000 0.5000000), wk = 0.0027624 k( 187) = ( 0.1634615 0.0000000 0.5000000), wk = 0.0027624 k( 188) = ( 0.1730769 0.0000000 0.5000000), wk = 0.0027624 k( 189) = ( 0.1826923 0.0000000 0.5000000), wk = 0.0027624 k( 190) = ( 0.1923077 0.0000000 0.5000000), wk = 0.0027624 k( 191) = ( 0.2019231 0.0000000 0.5000000), wk = 0.0027624 k( 192) = ( 0.2115385 0.0000000 0.5000000), wk = 0.0027624 k( 193) = ( 0.2211539 0.0000000 0.5000000), wk = 0.0027624 k( 194) = ( 0.2307692 0.0000000 0.5000000), wk = 0.0027624 k( 195) = ( 0.2403846 0.0000000 0.5000000), wk = 0.0027624 k( 196) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0027624 k( 197) = ( 0.2596154 0.0000000 0.5000000), wk = 0.0027624 k( 198) = ( 0.2692308 0.0000000 0.5000000), wk = 0.0027624 k( 199) = ( 0.2788462 0.0000000 0.5000000), wk = 0.0027624 k( 200) = ( 0.2884615 0.0000000 0.5000000), wk = 0.0027624 k( 201) = ( 0.2980769 0.0000000 0.5000000), wk = 0.0027624 k( 202) = ( 0.3076923 0.0000000 0.5000000), wk = 0.0027624 k( 203) = ( 0.3173077 0.0000000 0.5000000), wk = 0.0027624 k( 204) = ( 0.3269231 0.0000000 0.5000000), wk = 0.0027624 k( 205) = ( 0.3365385 0.0000000 0.5000000), wk = 0.0027624 k( 206) = ( 0.3461538 0.0000000 0.5000000), wk = 0.0027624 k( 207) = ( 0.3557692 0.0000000 0.5000000), wk = 0.0027624 k( 208) = ( 0.3653846 0.0000000 0.5000000), wk = 0.0027624 k( 209) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0027624 k( 210) = ( 0.3846154 0.0000000 0.5000000), wk = 0.0027624 k( 211) = ( 0.3942308 0.0000000 0.5000000), wk = 0.0027624 k( 212) = ( 0.4038462 0.0000000 0.5000000), wk = 0.0027624 k( 213) = ( 0.4134615 0.0000000 0.5000000), wk = 0.0027624 k( 214) = ( 0.4230769 0.0000000 0.5000000), wk = 0.0027624 k( 215) = ( 0.4326923 0.0000000 0.5000000), wk = 0.0027624 k( 216) = ( 0.4423077 0.0000000 0.5000000), wk = 0.0027624 k( 217) = ( 0.4519231 0.0000000 0.5000000), wk = 0.0027624 k( 218) = ( 0.4615385 0.0000000 0.5000000), wk = 0.0027624 k( 219) = ( 0.4711538 0.0000000 0.5000000), wk = 0.0027624 k( 220) = ( 0.4807692 0.0000000 0.5000000), wk = 0.0027624 k( 221) = ( 0.4903846 0.0000000 0.5000000), wk = 0.0027624 k( 222) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027624 k( 223) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027624 k( 224) = ( 0.4944444 0.0111111 0.5000000), wk = 0.0027624 k( 225) = ( 0.4888889 0.0222222 0.5000000), wk = 0.0027624 k( 226) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0027624 k( 227) = ( 0.4777778 0.0444444 0.5000000), wk = 0.0027624 k( 228) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0027624 k( 229) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0027624 k( 230) = ( 0.4611111 0.0777778 0.5000000), wk = 0.0027624 k( 231) = ( 0.4555556 0.0888889 0.5000000), wk = 0.0027624 k( 232) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0027624 k( 233) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0027624 k( 234) = ( 0.4388889 0.1222222 0.5000000), wk = 0.0027624 k( 235) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0027624 k( 236) = ( 0.4277778 0.1444444 0.5000000), wk = 0.0027624 k( 237) = ( 0.4222222 0.1555556 0.5000000), wk = 0.0027624 k( 238) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0027624 k( 239) = ( 0.4111111 0.1777778 0.5000000), wk = 0.0027624 k( 240) = ( 0.4055556 0.1888889 0.5000000), wk = 0.0027624 k( 241) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0027624 k( 242) = ( 0.3944444 0.2111111 0.5000000), wk = 0.0027624 k( 243) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0027624 k( 244) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0027624 k( 245) = ( 0.3777778 0.2444444 0.5000000), wk = 0.0027624 k( 246) = ( 0.3722222 0.2555556 0.5000000), wk = 0.0027624 k( 247) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0027624 k( 248) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0027624 k( 249) = ( 0.3555556 0.2888889 0.5000000), wk = 0.0027624 k( 250) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0027624 k( 251) = ( 0.3444444 0.3111111 0.5000000), wk = 0.0027624 k( 252) = ( 0.3388889 0.3222222 0.5000000), wk = 0.0027624 k( 253) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027624 k( 254) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027624 k( 255) = ( 0.3277778 0.3277778 0.5000000), wk = 0.0027624 k( 256) = ( 0.3222222 0.3222222 0.5000000), wk = 0.0027624 k( 257) = ( 0.3166667 0.3166667 0.5000000), wk = 0.0027624 k( 258) = ( 0.3111111 0.3111111 0.5000000), wk = 0.0027624 k( 259) = ( 0.3055556 0.3055556 0.5000000), wk = 0.0027624 k( 260) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0027624 k( 261) = ( 0.2944444 0.2944444 0.5000000), wk = 0.0027624 k( 262) = ( 0.2888889 0.2888889 0.5000000), wk = 0.0027624 k( 263) = ( 0.2833333 0.2833333 0.5000000), wk = 0.0027624 k( 264) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0027624 k( 265) = ( 0.2722222 0.2722222 0.5000000), wk = 0.0027624 k( 266) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0027624 k( 267) = ( 0.2611111 0.2611111 0.5000000), wk = 0.0027624 k( 268) = ( 0.2555556 0.2555556 0.5000000), wk = 0.0027624 k( 269) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0027624 k( 270) = ( 0.2444444 0.2444444 0.5000000), wk = 0.0027624 k( 271) = ( 0.2388889 0.2388889 0.5000000), wk = 0.0027624 k( 272) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0027624 k( 273) = ( 0.2277778 0.2277778 0.5000000), wk = 0.0027624 k( 274) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0027624 k( 275) = ( 0.2166667 0.2166667 0.5000000), wk = 0.0027624 k( 276) = ( 0.2111111 0.2111111 0.5000000), wk = 0.0027624 k( 277) = ( 0.2055556 0.2055556 0.5000000), wk = 0.0027624 k( 278) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0027624 k( 279) = ( 0.1944444 0.1944444 0.5000000), wk = 0.0027624 k( 280) = ( 0.1888889 0.1888889 0.5000000), wk = 0.0027624 k( 281) = ( 0.1833333 0.1833333 0.5000000), wk = 0.0027624 k( 282) = ( 0.1777778 0.1777778 0.5000000), wk = 0.0027624 k( 283) = ( 0.1722222 0.1722222 0.5000000), wk = 0.0027624 k( 284) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027624 k( 285) = ( 0.1611111 0.1611111 0.5000000), wk = 0.0027624 k( 286) = ( 0.1555556 0.1555556 0.5000000), wk = 0.0027624 k( 287) = ( 0.1500000 0.1500000 0.5000000), wk = 0.0027624 k( 288) = ( 0.1444444 0.1444444 0.5000000), wk = 0.0027624 k( 289) = ( 0.1388889 0.1388889 0.5000000), wk = 0.0027624 k( 290) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0027624 k( 291) = ( 0.1277778 0.1277778 0.5000000), wk = 0.0027624 k( 292) = ( 0.1222222 0.1222222 0.5000000), wk = 0.0027624 k( 293) = ( 0.1166667 0.1166667 0.5000000), wk = 0.0027624 k( 294) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0027624 k( 295) = ( 0.1055556 0.1055556 0.5000000), wk = 0.0027624 k( 296) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0027624 k( 297) = ( 0.0944444 0.0944444 0.5000000), wk = 0.0027624 k( 298) = ( 0.0888889 0.0888889 0.5000000), wk = 0.0027624 k( 299) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0027624 k( 300) = ( 0.0777778 0.0777778 0.5000000), wk = 0.0027624 k( 301) = ( 0.0722222 0.0722222 0.5000000), wk = 0.0027624 k( 302) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0027624 k( 303) = ( 0.0611111 0.0611111 0.5000000), wk = 0.0027624 k( 304) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0027624 k( 305) = ( 0.0500000 0.0500000 0.5000000), wk = 0.0027624 k( 306) = ( 0.0444444 0.0444444 0.5000000), wk = 0.0027624 k( 307) = ( 0.0388889 0.0388889 0.5000000), wk = 0.0027624 k( 308) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0027624 k( 309) = ( 0.0277778 0.0277778 0.5000000), wk = 0.0027624 k( 310) = ( 0.0222222 0.0222222 0.5000000), wk = 0.0027624 k( 311) = ( 0.0166667 0.0166667 0.5000000), wk = 0.0027624 k( 312) = ( 0.0111111 0.0111111 0.5000000), wk = 0.0027624 k( 313) = ( 0.0055556 0.0055556 0.5000000), wk = 0.0027624 k( 314) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027624 k( 315) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027624 k( 316) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0027624 k( 317) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0027624 k( 318) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0027624 k( 319) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0027624 k( 320) = ( 0.5000000 0.0000000 0.3913044), wk = 0.0027624 k( 321) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0027624 k( 322) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0027624 k( 323) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0027624 k( 324) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0027624 k( 325) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0027624 k( 326) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0027624 k( 327) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0027624 k( 328) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0027624 k( 329) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0027624 k( 330) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0027624 k( 331) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0027624 k( 332) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0027624 k( 333) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0027624 k( 334) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0027624 k( 335) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0027624 k( 336) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0027624 k( 337) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0027624 k( 338) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027624 k( 339) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027624 k( 340) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0027624 k( 341) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0027624 k( 342) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0027624 k( 343) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0027624 k( 344) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0027624 k( 345) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0027624 k( 346) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0027624 k( 347) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0027624 k( 348) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0027624 k( 349) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0027624 k( 350) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0027624 k( 351) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0027624 k( 352) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0027624 k( 353) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0027624 k( 354) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0027624 k( 355) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0027624 k( 356) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0027624 k( 357) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0027624 k( 358) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0027624 k( 359) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0027624 k( 360) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0027624 k( 361) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0027624 k( 362) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027624 Dense grid: 20305 G-vectors FFT dimensions: ( 30, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 116, 34) NL pseudopotentials 0.12 Mb ( 58, 136) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 424) G-vector shells 0.00 Mb ( 190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 116, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.14 Mb ( 136, 2, 34) The potential is recalculated from file : ./AlAgS2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.1 secs Computing kpt #: 2 total cpu time spent up to now is 44.4 secs Computing kpt #: 3 total cpu time spent up to now is 45.5 secs Computing kpt #: 4 total cpu time spent up to now is 46.5 secs Computing kpt #: 5 total cpu time spent up to now is 47.6 secs Computing kpt #: 6 total cpu time spent up to now is 48.7 secs Computing kpt #: 7 total cpu time spent up to now is 49.7 secs Computing kpt #: 8 total cpu time spent up to now is 50.9 secs Computing kpt #: 9 total cpu time spent up to now is 52.0 secs Computing kpt #: 10 total cpu time spent up to now is 53.2 secs Computing kpt #: 11 total cpu time spent up to now is 54.3 secs Computing kpt #: 12 total cpu time spent up to now is 55.4 secs Computing kpt #: 13 total cpu time spent up to now is 56.4 secs Computing kpt #: 14 total cpu time spent up to now is 57.4 secs Computing kpt #: 15 total cpu time spent up to now is 58.5 secs Computing kpt #: 16 total cpu time spent up to now is 59.5 secs Computing kpt #: 17 total cpu time spent up to now is 60.8 secs Computing kpt #: 18 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 62.9 secs Computing kpt #: 19 total cpu time spent up to now is 66.1 secs Computing kpt #: 20 total cpu time spent up to now is 67.5 secs Computing kpt #: 21 total cpu time spent up to now is 68.7 secs Computing kpt #: 22 total cpu time spent up to now is 69.8 secs Computing kpt #: 23 total cpu time spent up to now is 70.8 secs Computing kpt #: 24 total cpu time spent up to now is 72.0 secs Computing kpt #: 25 total cpu time spent up to now is 72.9 secs Computing kpt #: 26 total cpu time spent up to now is 73.8 secs Computing kpt #: 27 total cpu time spent up to now is 74.6 secs Computing kpt #: 28 total cpu time spent up to now is 75.5 secs Computing kpt #: 29 total cpu time spent up to now is 76.3 secs Computing kpt #: 30 total cpu time spent up to now is 77.1 secs Computing kpt #: 31 total cpu time spent up to now is 77.9 secs Computing kpt #: 32 total cpu time spent up to now is 79.4 secs Computing kpt #: 33 total cpu time spent up to now is 81.4 secs Computing kpt #: 34 total cpu time spent up to now is 82.8 secs Computing kpt #: 35 total cpu time spent up to now is 83.7 secs Computing kpt #: 36 total cpu time spent up to now is 84.5 secs Computing kpt #: 37 total cpu time spent up to now is 85.2 secs Computing kpt #: 38 total cpu time spent up to now is 86.0 secs Computing kpt #: 39 total cpu time spent up to now is 86.9 secs Computing kpt #: 40 total cpu time spent up to now is 87.8 secs Computing kpt #: 41 total cpu time spent up to now is 88.6 secs Computing kpt #: 42 total cpu time spent up to now is 89.4 secs Computing kpt #: 43 total cpu time spent up to now is 90.3 secs Computing kpt #: 44 total cpu time spent up to now is 91.2 secs Computing kpt #: 45 total cpu time spent up to now is 92.1 secs Computing kpt #: 46 total cpu time spent up to now is 93.1 secs Computing kpt #: 47 total cpu time spent up to now is 94.0 secs Computing kpt #: 48 total cpu time spent up to now is 95.0 secs Computing kpt #: 49 total cpu time spent up to now is 95.8 secs Computing kpt #: 50 total cpu time spent up to now is 96.6 secs Computing kpt #: 51 total cpu time spent up to now is 97.4 secs Computing kpt #: 52 total cpu time spent up to now is 98.9 secs Computing kpt #: 53 total cpu time spent up to now is 100.9 secs Computing kpt #: 54 total cpu time spent up to now is 102.8 secs Computing kpt #: 55 total cpu time spent up to now is 103.8 secs Computing kpt #: 56 total cpu time spent up to now is 104.6 secs Computing kpt #: 57 total cpu time spent up to now is 105.4 secs Computing kpt #: 58 total cpu time spent up to now is 106.2 secs Computing kpt #: 59 total cpu time spent up to now is 107.1 secs Computing kpt #: 60 total cpu time spent up to now is 107.9 secs Computing kpt #: 61 total cpu time spent up to now is 108.8 secs Computing kpt #: 62 total cpu time spent up to now is 109.6 secs Computing kpt #: 63 total cpu time spent up to now is 110.4 secs Computing kpt #: 64 total cpu time spent up to now is 111.3 secs Computing kpt #: 65 total cpu time spent up to now is 112.1 secs Computing kpt #: 66 total cpu time spent up to now is 112.9 secs Computing kpt #: 67 total cpu time spent up to now is 113.7 secs Computing kpt #: 68 total cpu time spent up to now is 114.5 secs Computing kpt #: 69 total cpu time spent up to now is 115.3 secs Computing kpt #: 70 total cpu time spent up to now is 115.9 secs Computing kpt #: 71 total cpu time spent up to now is 116.8 secs Computing kpt #: 72 total cpu time spent up to now is 117.6 secs Computing kpt #: 73 total cpu time spent up to now is 118.4 secs Computing kpt #: 74 total cpu time spent up to now is 119.2 secs Computing kpt #: 75 total cpu time spent up to now is 120.0 secs Computing kpt #: 76 total cpu time spent up to now is 120.8 secs Computing kpt #: 77 total cpu time spent up to now is 122.7 secs Computing kpt #: 78 total cpu time spent up to now is 124.7 secs Computing kpt #: 79 total cpu time spent up to now is 126.5 secs Computing kpt #: 80 total cpu time spent up to now is 127.3 secs Computing kpt #: 81 total cpu time spent up to now is 128.1 secs Computing kpt #: 82 total cpu time spent up to now is 128.9 secs Computing kpt #: 83 total cpu time spent up to now is 129.7 secs Computing kpt #: 84 total cpu time spent up to now is 130.5 secs Computing kpt #: 85 total cpu time spent up to now is 131.3 secs Computing kpt #: 86 total cpu time spent up to now is 132.0 secs Computing kpt #: 87 total cpu time spent up to now is 132.8 secs Computing kpt #: 88 total cpu time spent up to now is 133.5 secs Computing kpt #: 89 total cpu time spent up to now is 134.3 secs Computing kpt #: 90 total cpu time spent up to now is 135.1 secs Computing kpt #: 91 total cpu time spent up to now is 135.9 secs Computing kpt #: 92 total cpu time spent up to now is 136.7 secs Computing kpt #: 93 total cpu time spent up to now is 137.5 secs Computing kpt #: 94 total cpu time spent up to now is 138.3 secs Computing kpt #: 95 total cpu time spent up to now is 139.1 secs Computing kpt #: 96 total cpu time spent up to now is 139.9 secs Computing kpt #: 97 total cpu time spent up to now is 140.8 secs Computing kpt #: 98 total cpu time spent up to now is 141.7 secs Computing kpt #: 99 total cpu time spent up to now is 142.9 secs Computing kpt #: 100 total cpu time spent up to now is 145.1 secs Computing kpt #: 101 total cpu time spent up to now is 147.3 secs Computing kpt #: 102 total cpu time spent up to now is 148.3 secs Computing kpt #: 103 total cpu time spent up to now is 149.1 secs Computing kpt #: 104 total cpu time spent up to now is 150.0 secs Computing kpt #: 105 total cpu time spent up to now is 150.8 secs Computing kpt #: 106 total cpu time spent up to now is 151.6 secs Computing kpt #: 107 total cpu time spent up to now is 152.4 secs Computing kpt #: 108 total cpu time spent up to now is 153.3 secs Computing kpt #: 109 total cpu time spent up to now is 154.1 secs Computing kpt #: 110 total cpu time spent up to now is 155.2 secs Computing kpt #: 111 total cpu time spent up to now is 156.1 secs Computing kpt #: 112 total cpu time spent up to now is 157.0 secs Computing kpt #: 113 total cpu time spent up to now is 157.9 secs Computing kpt #: 114 total cpu time spent up to now is 158.9 secs Computing kpt #: 115 total cpu time spent up to now is 160.0 secs Computing kpt #: 116 total cpu time spent up to now is 161.2 secs Computing kpt #: 117 total cpu time spent up to now is 162.5 secs Computing kpt #: 118 total cpu time spent up to now is 163.6 secs Computing kpt #: 119 total cpu time spent up to now is 166.0 secs Computing kpt #: 120 total cpu time spent up to now is 168.4 secs Computing kpt #: 121 total cpu time spent up to now is 169.6 secs Computing kpt #: 122 total cpu time spent up to now is 170.7 secs Computing kpt #: 123 total cpu time spent up to now is 171.7 secs Computing kpt #: 124 total cpu time spent up to now is 172.9 secs Computing kpt #: 125 total cpu time spent up to now is 174.1 secs Computing kpt #: 126 total cpu time spent up to now is 175.0 secs Computing kpt #: 127 total cpu time spent up to now is 175.9 secs Computing kpt #: 128 total cpu time spent up to now is 176.9 secs Computing kpt #: 129 total cpu time spent up to now is 177.9 secs Computing kpt #: 130 total cpu time spent up to now is 179.0 secs Computing kpt #: 131 total cpu time spent up to now is 180.1 secs Computing kpt #: 132 total cpu time spent up to now is 181.3 secs Computing kpt #: 133 total cpu time spent up to now is 182.4 secs Computing kpt #: 134 total cpu time spent up to now is 183.8 secs Computing kpt #: 135 total cpu time spent up to now is 187.1 secs Computing kpt #: 136 total cpu time spent up to now is 189.0 secs Computing kpt #: 137 total cpu time spent up to now is 190.1 secs Computing kpt #: 138 total cpu time spent up to now is 191.1 secs Computing kpt #: 139 total cpu time spent up to now is 192.2 secs Computing kpt #: 140 total cpu time spent up to now is 193.2 secs Computing kpt #: 141 total cpu time spent up to now is 194.2 secs Computing kpt #: 142 total cpu time spent up to now is 195.4 secs Computing kpt #: 143 total cpu time spent up to now is 196.4 secs Computing kpt #: 144 total cpu time spent up to now is 197.4 secs Computing kpt #: 145 total cpu time spent up to now is 198.2 secs Computing kpt #: 146 total cpu time spent up to now is 199.0 secs Computing kpt #: 147 total cpu time spent up to now is 199.8 secs Computing kpt #: 148 total cpu time spent up to now is 200.7 secs Computing kpt #: 149 total cpu time spent up to now is 201.7 secs Computing kpt #: 150 total cpu time spent up to now is 203.7 secs Computing kpt #: 151 total cpu time spent up to now is 205.7 secs Computing kpt #: 152 total cpu time spent up to now is 207.3 secs Computing kpt #: 153 total cpu time spent up to now is 208.3 secs Computing kpt #: 154 total cpu time spent up to now is 209.1 secs Computing kpt #: 155 total cpu time spent up to now is 209.9 secs Computing kpt #: 156 total cpu time spent up to now is 210.9 secs Computing kpt #: 157 total cpu time spent up to now is 211.9 secs Computing kpt #: 158 total cpu time spent up to now is 213.0 secs Computing kpt #: 159 total cpu time spent up to now is 214.0 secs Computing kpt #: 160 total cpu time spent up to now is 214.8 secs Computing kpt #: 161 total cpu time spent up to now is 215.6 secs Computing kpt #: 162 total cpu time spent up to now is 216.5 secs Computing kpt #: 163 total cpu time spent up to now is 217.3 secs Computing kpt #: 164 total cpu time spent up to now is 218.1 secs Computing kpt #: 165 total cpu time spent up to now is 218.9 secs Computing kpt #: 166 total cpu time spent up to now is 219.8 secs Computing kpt #: 167 total cpu time spent up to now is 220.8 secs Computing kpt #: 168 total cpu time spent up to now is 221.7 secs Computing kpt #: 169 total cpu time spent up to now is 222.5 secs Computing kpt #: 170 total cpu time spent up to now is 223.3 secs Computing kpt #: 171 total cpu time spent up to now is 224.8 secs Computing kpt #: 172 total cpu time spent up to now is 227.1 secs Computing kpt #: 173 total cpu time spent up to now is 229.2 secs Computing kpt #: 174 total cpu time spent up to now is 230.0 secs Computing kpt #: 175 total cpu time spent up to now is 230.9 secs Computing kpt #: 176 total cpu time spent up to now is 231.7 secs Computing kpt #: 177 total cpu time spent up to now is 232.5 secs Computing kpt #: 178 total cpu time spent up to now is 233.3 secs Computing kpt #: 179 total cpu time spent up to now is 234.1 secs Computing kpt #: 180 total cpu time spent up to now is 234.8 secs Computing kpt #: 181 total cpu time spent up to now is 235.6 secs Computing kpt #: 182 total cpu time spent up to now is 236.4 secs Computing kpt #: 183 total cpu time spent up to now is 237.3 secs Computing kpt #: 184 total cpu time spent up to now is 238.1 secs Computing kpt #: 185 total cpu time spent up to now is 239.0 secs Computing kpt #: 186 total cpu time spent up to now is 239.8 secs Computing kpt #: 187 total cpu time spent up to now is 240.7 secs Computing kpt #: 188 total cpu time spent up to now is 242.1 secs Computing kpt #: 189 total cpu time spent up to now is 244.8 secs Computing kpt #: 190 total cpu time spent up to now is 246.8 secs Computing kpt #: 191 total cpu time spent up to now is 248.1 secs Computing kpt #: 192 total cpu time spent up to now is 249.4 secs Computing kpt #: 193 total cpu time spent up to now is 250.6 secs Computing kpt #: 194 total cpu time spent up to now is 251.9 secs Computing kpt #: 195 total cpu time spent up to now is 252.9 secs Computing kpt #: 196 total cpu time spent up to now is 254.0 secs Computing kpt #: 197 total cpu time spent up to now is 255.2 secs Computing kpt #: 198 total cpu time spent up to now is 256.3 secs Computing kpt #: 199 total cpu time spent up to now is 257.2 secs Computing kpt #: 200 total cpu time spent up to now is 258.1 secs Computing kpt #: 201 total cpu time spent up to now is 258.9 secs Computing kpt #: 202 total cpu time spent up to now is 259.7 secs Computing kpt #: 203 total cpu time spent up to now is 260.6 secs Computing kpt #: 204 total cpu time spent up to now is 261.4 secs Computing kpt #: 205 total cpu time spent up to now is 262.2 secs Computing kpt #: 206 total cpu time spent up to now is 264.0 secs Computing kpt #: 207 total cpu time spent up to now is 265.9 secs Computing kpt #: 208 total cpu time spent up to now is 267.6 secs Computing kpt #: 209 total cpu 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up to now is 278.3 secs Computing kpt #: 225 total cpu time spent up to now is 279.0 secs Computing kpt #: 226 total cpu time spent up to now is 279.6 secs Computing kpt #: 227 total cpu time spent up to now is 280.3 secs Computing kpt #: 228 total cpu time spent up to now is 281.0 secs Computing kpt #: 229 total cpu time spent up to now is 281.8 secs Computing kpt #: 230 total cpu time spent up to now is 282.5 secs Computing kpt #: 231 total cpu time spent up to now is 284.0 secs Computing kpt #: 232 total cpu time spent up to now is 285.9 secs Computing kpt #: 233 total cpu time spent up to now is 287.2 secs Computing kpt #: 234 total cpu time spent up to now is 288.0 secs Computing kpt #: 235 total cpu time spent up to now is 288.8 secs Computing kpt #: 236 total cpu time spent up to now is 289.6 secs Computing kpt #: 237 total cpu time spent up to now is 290.4 secs Computing kpt #: 238 total cpu time spent up to now is 291.2 secs Computing kpt #: 239 total cpu time spent up to now is 292.0 secs Computing kpt #: 240 total cpu time spent up to now is 292.8 secs Computing kpt #: 241 total cpu time spent up to now is 293.7 secs Computing kpt #: 242 total cpu time spent up to now is 294.5 secs Computing kpt #: 243 total cpu time spent up to now is 295.4 secs Computing kpt #: 244 total cpu time spent up to now is 296.2 secs Computing kpt #: 245 total cpu time spent up to now is 297.0 secs Computing kpt #: 246 total cpu time spent up to now is 297.8 secs Computing kpt #: 247 total cpu time spent up to now is 298.5 secs Computing kpt #: 248 total cpu time spent up to now is 299.1 secs Computing kpt #: 249 total cpu time spent up to now is 299.8 secs Computing kpt #: 250 total cpu time spent up to now is 300.5 secs Computing kpt #: 251 total cpu time spent up to now is 301.1 secs Computing kpt #: 252 total cpu time spent up to now is 302.1 secs Computing kpt #: 253 total cpu time spent up to now is 303.8 secs Computing kpt #: 254 total cpu time spent up to now is 305.5 secs Computing kpt #: 255 total cpu time spent up to now is 306.9 secs Computing kpt #: 256 total cpu time spent up to now is 307.5 secs Computing kpt #: 257 total cpu time spent up to now is 308.2 secs Computing kpt #: 258 total cpu time spent up to now is 308.9 secs Computing kpt #: 259 total cpu time spent up to now is 309.6 secs Computing kpt #: 260 total cpu time spent up to now is 310.3 secs Computing kpt #: 261 total cpu time spent up to now is 310.9 secs Computing kpt #: 262 total cpu time spent up to now is 311.6 secs Computing kpt #: 263 total cpu time spent up to now is 312.3 secs Computing kpt #: 264 total cpu time spent up to now is 313.1 secs Computing kpt #: 265 total cpu time spent up to now is 313.8 secs Computing kpt #: 266 total cpu time spent up to now is 314.7 secs Computing kpt #: 267 total cpu time spent up to now is 315.5 secs Computing kpt #: 268 total cpu time spent up to now is 316.4 secs Computing kpt #: 269 total cpu time spent up to now is 317.2 secs Computing kpt #: 270 total cpu time spent up to now is 318.0 secs Computing kpt #: 271 total cpu time spent up to now is 318.9 secs Computing kpt #: 272 total cpu time spent up to now is 319.7 secs Computing kpt #: 273 total cpu time spent up to now is 320.6 secs Computing kpt #: 274 total cpu time spent up to now is 321.8 secs Computing kpt #: 275 total cpu time spent up to now is 324.0 secs Computing kpt #: 276 total cpu time spent up to now is 326.1 secs Computing kpt #: 277 total cpu time spent up to now is 327.2 secs Computing kpt #: 278 total cpu time spent up to now is 328.2 secs Computing kpt #: 279 total cpu time spent up to now is 329.2 secs Computing kpt #: 280 total cpu time spent up to now is 330.4 secs Computing kpt #: 281 total cpu time spent up to now is 331.7 secs Computing kpt #: 282 total cpu time spent up to now is 333.1 secs Computing kpt #: 283 total cpu time spent up to now is 334.4 secs Computing kpt #: 284 total cpu time spent up to now is 335.5 secs Computing kpt #: 285 total cpu time spent up to now is 336.9 secs Computing kpt #: 286 total cpu time spent up to now is 338.8 secs Computing kpt #: 287 total cpu time spent up to now is 340.0 secs Computing kpt #: 288 total cpu time spent up to now is 342.5 secs Computing kpt #: 289 total cpu time spent up to now is 346.4 secs Computing kpt #: 290 total cpu time spent up to now is 347.7 secs Computing kpt #: 291 total cpu time spent up to now is 348.8 secs Computing kpt #: 292 total cpu time spent up to now is 349.8 secs Computing kpt #: 293 total cpu time spent up to now is 350.7 secs Computing kpt #: 294 total cpu time spent up to now is 351.5 secs Computing kpt #: 295 total cpu time spent up to now is 352.7 secs Computing kpt #: 296 total cpu time spent up to now is 353.6 secs Computing kpt #: 297 total cpu time spent up to now is 354.7 secs Computing kpt #: 298 total cpu time spent up to now is 356.2 secs Computing kpt #: 299 total cpu time spent up to now is 357.0 secs Computing kpt #: 300 total cpu time spent up to now is 357.8 secs Computing kpt #: 301 total cpu time spent up to now is 358.6 secs Computing kpt #: 302 total cpu time spent up to now is 359.3 secs Computing kpt #: 303 total cpu time spent up to now is 360.1 secs Computing kpt #: 304 total cpu time spent up to now is 360.9 secs Computing kpt #: 305 total cpu time spent up to now is 361.6 secs Computing kpt #: 306 total cpu time spent up to now is 362.4 secs Computing kpt #: 307 total cpu time spent up to now is 364.4 secs Computing kpt #: 308 total cpu time spent up to now is 366.3 secs Computing kpt #: 309 total cpu time spent up to now is 368.2 secs Computing kpt #: 310 total cpu time spent up to now is 369.1 secs Computing kpt #: 311 total cpu time spent up to now is 370.0 secs Computing kpt #: 312 total cpu time spent up to now is 370.8 secs Computing kpt #: 313 total cpu time spent up to now is 371.8 secs Computing kpt #: 314 total cpu time spent up to now is 372.6 secs Computing kpt #: 315 total cpu time spent up to now is 373.2 secs Computing kpt #: 316 total cpu time spent up to now is 373.8 secs Computing kpt #: 317 total cpu time spent up to now is 374.4 secs Computing kpt #: 318 total cpu time spent up to now is 375.1 secs Computing kpt #: 319 total cpu time spent up to now is 375.7 secs Computing kpt #: 320 total cpu time spent up to now is 376.4 secs Computing kpt #: 321 total cpu time spent up to now is 377.0 secs Computing kpt #: 322 total cpu time spent up to now is 377.7 secs Computing kpt #: 323 total cpu time spent up to now is 378.3 secs Computing kpt #: 324 total cpu time spent up to now is 378.9 secs Computing kpt #: 325 total cpu time spent up to now is 379.6 secs Computing kpt #: 326 total cpu time spent up to now is 380.2 secs Computing kpt #: 327 total cpu time spent up to now is 381.1 secs Computing kpt #: 328 total cpu time spent up to now is 381.8 secs Computing kpt #: 329 total cpu time spent up to now is 382.5 secs Computing kpt #: 330 total cpu time spent up to now is 383.3 secs Computing kpt #: 331 total cpu time spent up to now is 384.0 secs Computing kpt #: 332 total cpu time spent up to now is 385.5 secs Computing kpt #: 333 total cpu time spent up to now is 387.6 secs Computing kpt #: 334 total cpu time spent up to now is 389.7 secs Computing kpt #: 335 total cpu time spent up to now is 391.0 secs Computing kpt #: 336 total cpu time spent up to now is 391.8 secs Computing kpt #: 337 total cpu time spent up to now is 392.6 secs Computing kpt #: 338 total cpu time spent up to now is 393.4 secs Computing kpt #: 339 total cpu time spent up to now is 394.2 secs Computing kpt #: 340 total cpu time spent up to now is 394.9 secs Computing kpt #: 341 total cpu time spent up to now is 395.6 secs Computing kpt #: 342 total cpu time spent up to now is 396.4 secs Computing kpt #: 343 total cpu time spent up to now is 397.1 secs Computing kpt #: 344 total cpu time spent up to now is 397.8 secs Computing kpt #: 345 total cpu time spent up to now is 398.5 secs Computing kpt #: 346 total cpu time spent up to now is 399.2 secs Computing kpt #: 347 total cpu time spent up to now is 399.9 secs Computing kpt #: 348 total cpu time spent up to now is 400.5 secs Computing kpt #: 349 total cpu time spent up to now is 401.2 secs Computing kpt #: 350 total cpu time spent up to now is 401.9 secs Computing kpt #: 351 total cpu time spent up to now is 402.6 secs Computing kpt #: 352 total cpu time spent up to now is 403.2 secs Computing kpt #: 353 total cpu time spent up to now is 403.9 secs Computing kpt #: 354 total cpu time spent up to now is 404.6 secs Computing kpt #: 355 total cpu time spent up to now is 405.3 secs Computing kpt #: 356 total cpu time spent up to now is 406.0 secs Computing kpt #: 357 total cpu time spent up to now is 406.7 secs Computing kpt #: 358 total cpu time spent up to now is 407.4 secs Computing kpt #: 359 total cpu time spent up to now is 408.0 secs Computing kpt #: 360 total cpu time spent up to now is 408.7 secs Computing kpt #: 361 total cpu time spent up to now is 409.3 secs Computing kpt #: 362 total cpu time spent up to now is 410.6 secs ethr = 3.85E-11, avg # of iterations = 31.1 total cpu time spent up to now is 410.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2589 PWs) bands (ev): -6.9220 -6.9220 -4.9386 -4.9386 1.3486 1.3486 3.3432 3.3432 3.7760 3.7760 4.0838 4.0838 4.4140 4.4140 4.4801 4.4801 6.3239 6.3239 6.3556 6.3556 6.4796 6.4796 7.1172 7.1172 7.1822 7.1822 9.0266 9.0266 12.0289 12.0289 12.6781 12.6781 13.6106 13.6106 k = 0.0096 0.0056-0.0000 ( 2589 PWs) bands (ev): -6.9210 -6.9209 -4.9381 -4.9379 1.3495 1.3496 3.3419 3.3453 3.7759 3.7759 4.0813 4.0855 4.4133 4.4137 4.4799 4.4800 6.3056 6.3104 6.3440 6.3451 6.4962 6.4973 7.1134 7.1159 7.1798 7.1799 9.0314 9.0325 12.0331 12.0347 12.6790 12.6798 13.6102 13.6146 k = 0.0192 0.0111-0.0000 ( 2585 PWs) bands (ev): -6.9179 -6.9178 -4.9363 -4.9360 1.3523 1.3525 3.3412 3.3482 3.7754 3.7756 4.0778 4.0862 4.4113 4.4125 4.4792 4.4797 6.2551 6.2622 6.3302 6.3318 6.5306 6.5306 7.1028 7.1076 7.1749 7.1752 9.0468 9.0489 12.0471 12.0504 12.6822 12.6838 13.6132 13.6222 k = 0.0288 0.0167-0.0000 ( 2581 PWs) bands (ev): -6.9128 -6.9126 -4.9333 -4.9329 1.3570 1.3574 3.3413 3.3518 3.7745 3.7750 4.0732 4.0861 4.4079 4.4107 4.4780 4.4796 6.1868 6.1946 6.3151 6.3168 6.5648 6.5667 7.0816 7.0878 7.1719 7.1730 9.0718 9.0748 12.0704 12.0755 12.6873 12.6893 13.6198 13.6337 k = 0.0385 0.0222-0.0000 ( 2579 PWs) bands (ev): -6.9056 -6.9053 -4.9290 -4.9285 1.3636 1.3642 3.3420 3.3562 3.7731 3.7743 4.0676 4.0853 4.4029 4.4082 4.4761 4.4798 6.1078 6.1159 6.2958 6.2977 6.5957 6.6002 7.0486 7.0556 7.1728 7.1754 9.1054 9.1089 12.1023 12.1093 12.6932 12.6952 13.6309 13.6497 k = 0.0481 0.0278-0.0000 ( 2567 PWs) bands (ev): -6.8963 -6.8960 -4.9236 -4.9229 1.3721 1.3728 3.3433 3.3613 3.7710 3.7734 4.0609 4.0838 4.3960 4.4054 4.4735 4.4804 6.0204 6.0285 6.2722 6.2744 6.6220 6.6292 7.0062 7.0136 7.1771 7.1811 9.1459 9.1499 12.1416 12.1506 12.6991 12.7005 13.6481 13.6712 k = 0.0577 0.0333-0.0000 ( 2579 PWs) bands (ev): -6.8850 -6.8846 -4.9170 -4.9162 1.3824 1.3833 3.3452 3.3671 3.7681 3.7722 4.0531 4.0818 4.3872 4.4019 4.4702 4.4815 5.9256 5.9337 6.2447 6.2472 6.6424 6.6525 6.9578 6.9654 7.1834 7.1887 9.1920 9.1960 12.1863 12.1976 12.7043 12.7043 13.6730 13.6998 k = 0.0673 0.0389-0.0000 ( 2579 PWs) bands (ev): -6.8716 -6.8712 -4.9092 -4.9083 1.3945 1.3955 3.3475 3.3735 3.7642 3.7707 4.0442 4.0793 4.3766 4.3981 4.4661 4.4831 5.8244 5.8324 6.2137 6.2167 6.6546 6.6669 6.9085 6.9155 7.1907 7.1972 9.2420 9.2460 12.2337 12.2475 12.7071 12.7094 13.7071 13.7365 k = 0.0769 0.0444-0.0000 ( 2573 PWs) bands (ev): -6.8562 -6.8558 -4.9002 -4.8992 1.4083 1.4096 3.3501 3.3806 3.7592 3.7690 4.0343 4.0765 4.3640 4.3940 4.4615 4.4854 5.7177 5.7257 6.1796 6.1833 6.6532 6.6655 6.8671 6.8710 7.1984 7.2060 9.2948 9.2985 12.2792 12.2954 12.7118 12.7169 13.7505 13.7788 k = 0.0865 0.0500-0.0000 ( 2579 PWs) bands (ev): -6.8388 -6.8383 -4.8902 -4.8890 1.4237 1.4253 3.3530 3.3882 3.7528 3.7668 4.0233 4.0734 4.3495 4.3895 4.4560 4.4880 5.6065 5.6144 6.1430 6.1474 6.6302 6.6389 6.8414 6.8442 7.2060 7.2146 9.3492 9.3523 12.3163 12.3341 12.7244 12.7320 13.8008 13.8208 k = 0.0962 0.0555-0.0000 ( 2575 PWs) bands (ev): -6.8194 -6.8189 -4.8790 -4.8778 1.4408 1.4426 3.3561 3.3962 3.7449 3.7640 4.0114 4.0702 4.3330 4.3847 4.4500 4.4912 5.4918 5.4998 6.1043 6.1094 6.5832 6.5869 6.8304 6.8413 7.2132 7.2227 9.4043 9.4066 12.3373 12.3547 12.7529 12.7616 13.8529 13.8645 k = 0.1058 0.0611-0.0000 ( 2571 PWs) bands (ev): -6.7981 -6.7975 -4.8669 -4.8655 1.4593 1.4615 3.3591 3.4046 3.7352 3.7605 3.9986 4.0668 4.3145 4.3796 4.4431 4.4947 5.3749 5.3829 6.0639 6.0698 6.5190 6.5192 6.8323 6.8499 7.2197 7.2299 9.4592 9.4606 12.3374 12.3519 12.8025 12.8101 13.9043 13.9115 k = 0.1154 0.0666-0.0000 ( 2573 PWs) bands (ev): -6.7748 -6.7741 -4.8537 -4.8522 1.4792 1.4818 3.3618 3.4130 3.7235 3.7559 3.9850 4.0634 4.2940 4.3741 4.4352 4.4985 5.2570 5.2651 6.0221 6.0288 6.4430 6.4450 6.8405 6.8634 7.2252 7.2362 9.5135 9.5137 12.3174 12.3276 12.8712 12.8765 13.9565 13.9616 k = 0.1250 0.0722-0.0000 ( 2569 PWs) bands (ev): -6.7496 -6.7488 -4.8395 -4.8379 1.5005 1.5035 3.3640 3.4214 3.7097 3.7498 3.9708 4.0599 4.2711 4.3682 4.4261 4.5024 5.1398 5.1478 5.9792 5.9868 6.3621 6.3656 6.8514 6.8790 7.2297 7.2414 9.5656 9.5666 12.2815 12.2870 12.9536 12.9565 14.0103 14.0146 k = 0.1346 0.0777-0.0000 ( 2569 PWs) bands (ev): -6.7225 -6.7217 -4.8245 -4.8228 1.5229 1.5265 3.3653 3.4294 3.6935 3.7416 3.9565 4.0563 4.2458 4.3617 4.4150 4.5062 5.0253 5.0329 5.9355 5.9440 6.2786 6.2830 6.8635 6.8951 7.2330 7.2453 9.6159 9.6182 12.2342 12.2351 13.0445 13.0453 14.0660 14.0698 k = 0.1442 0.0833-0.0000 ( 2569 PWs) bands (ev): -6.6935 -6.6926 -4.8086 -4.8068 1.5463 1.5505 3.3652 3.4365 3.6748 3.7305 3.9425 4.0523 4.2177 4.3539 4.4014 4.5091 4.9164 4.9226 5.8913 5.9008 6.1937 6.1989 6.8757 6.9111 7.2350 7.2479 9.6642 9.6680 12.1754 12.1787 13.1391 13.1400 14.1229 14.1266 k = 0.1538 0.0888-0.0000 ( 2569 PWs) bands (ev): -6.6627 -6.6618 -4.7919 -4.7900 1.5706 1.5754 3.3631 3.4423 3.6535 3.7154 3.9293 4.0476 4.1864 4.3428 4.3850 4.5100 4.8171 4.8202 5.8467 5.8572 6.1084 6.1140 6.8878 6.9265 7.2358 7.2493 9.7105 9.7158 12.1103 12.1176 13.2344 13.2366 14.1794 14.1839 k = 0.1635 0.0944-0.0000 ( 2571 PWs) bands (ev): -6.6301 -6.6291 -4.7745 -4.7725 1.5956 1.6012 3.3582 3.4456 3.6295 3.6953 3.9178 4.0418 4.1518 4.3219 4.3690 4.5058 4.7309 4.7324 5.8020 5.8135 6.0232 6.0293 6.8992 6.9413 7.2354 7.2494 9.7546 9.7615 12.0415 12.0525 13.3280 13.3311 14.1907 14.2153 k = 0.1731 0.0999-0.0000 ( 2569 PWs) bands (ev): -6.5957 -6.5947 -4.7564 -4.7543 1.6211 1.6274 3.3491 3.4450 3.6032 3.6696 3.9084 4.0339 4.1139 4.2845 4.3582 4.4899 4.6634 4.6670 5.7574 5.7699 5.9388 5.9454 6.9099 6.9550 7.2337 7.2482 9.7962 9.8048 11.9703 11.9850 13.4163 13.4200 14.1550 14.1811 k = 0.1827 0.1055-0.0000 ( 2573 PWs) bands (ev): -6.5597 -6.5587 -4.7378 -4.7356 1.6468 1.6541 3.3340 3.4373 3.5749 3.6392 3.9013 4.0222 4.0735 4.2338 4.3516 4.4558 4.6223 4.6261 5.7130 5.7264 5.8558 5.8628 6.9196 6.9676 7.2308 7.2458 9.8353 9.8456 11.8978 11.9160 13.4954 13.4995 14.1062 14.1355 k = 0.1923 0.1110-0.0000 ( 2572 PWs) bands (ev): -6.5220 -6.5209 -4.7186 -4.7164 1.6726 1.6808 3.3104 3.4177 3.5459 3.6075 3.8958 4.0034 4.0328 4.1800 4.3475 4.4096 4.5949 4.6135 5.6689 5.6830 5.7745 5.7821 6.9281 6.9789 7.2268 7.2422 9.8715 9.8835 11.8249 11.8465 13.5613 13.5656 14.0490 14.0830 k = 0.2019 0.1166-0.0000 ( 2578 PWs) bands (ev): -6.4827 -6.4816 -4.6991 -4.6968 1.6980 1.7072 3.2757 3.3800 3.5176 3.5800 3.8896 3.9734 3.9956 4.1346 4.3452 4.3632 4.5799 4.6133 5.6250 5.6394 5.6955 5.7044 6.9352 6.9887 7.2218 7.2376 9.9047 9.9185 11.7526 11.7775 13.6104 13.6151 13.9857 14.0259 k = 0.2115 0.1221-0.0000 ( 2570 PWs) bands (ev): -6.4418 -6.4407 -4.6793 -4.6769 1.7228 1.7331 3.2280 3.3217 3.4909 3.5600 3.8779 3.9321 3.9680 4.1035 4.3220 4.3448 4.5734 4.6189 5.5811 5.5937 5.6199 5.6320 6.9409 6.9969 7.2159 7.2320 9.9345 9.9500 11.6816 11.7098 13.6405 13.6460 13.9177 13.9648 k = 0.2212 0.1277-0.0000 ( 2570 PWs) bands (ev): -6.3995 -6.3983 -4.6592 -4.6568 1.7466 1.7579 3.1669 3.2460 3.4662 3.5456 3.8559 3.8858 3.9553 4.0834 4.2873 4.3462 4.5725 4.6275 5.5325 5.5385 5.5523 5.5728 6.9449 7.0034 7.2091 7.2255 9.9605 9.9778 11.6127 11.6441 13.6515 13.6582 13.8465 13.9003 k = 0.2308 0.1332-0.0000 ( 2576 PWs) bands (ev): -6.3557 -6.3545 -4.6391 -4.6366 1.7688 1.7813 3.0941 3.1582 3.4426 3.5336 3.8266 3.8410 3.9544 4.0692 4.2590 4.3496 4.5759 4.6381 5.4685 5.4733 5.5040 5.5275 6.9471 7.0079 7.2015 7.2182 9.9823 10.0012 11.5468 11.5813 13.6441 13.6512 13.7759 13.8346 k = 0.2404 0.1388-0.0000 ( 2576 PWs) bands (ev): -6.3106 -6.3094 -4.6189 -4.6165 1.7890 1.8025 3.0124 3.0630 3.4192 3.5216 3.7953 3.8009 3.9593 4.0577 4.2372 4.3551 4.5825 4.6501 5.4016 5.4077 5.4626 5.4872 6.9473 7.0104 7.1932 7.2102 9.9995 10.0199 11.4848 11.5222 13.6185 13.6194 13.7166 13.7724 k = 0.2500 0.1443-0.0000 ( 2574 PWs) bands (ev): -6.2643 -6.2630 -4.5989 -4.5964 1.8066 1.8209 2.9248 2.9640 3.3950 3.5081 3.7648 3.7664 3.9660 4.0473 4.2222 4.3627 4.5918 4.6630 5.3373 5.3447 5.4231 5.4489 6.9455 7.0107 7.1844 7.2015 10.0114 10.0331 11.4275 11.4676 13.5577 13.5725 13.6788 13.7207 k = 0.2596 0.1499-0.0000 ( 2574 PWs) bands (ev): -6.2168 -6.2155 -4.5792 -4.5767 1.8207 1.8356 2.8342 2.8638 3.3699 3.4923 3.7363 3.7371 3.9720 4.0371 4.2146 4.3725 4.6034 4.6769 5.2760 5.2851 5.3851 5.4122 6.9414 7.0087 7.1751 7.1924 10.0175 10.0402 11.3758 11.4182 13.4797 13.5081 13.6531 13.6824 k = 0.2692 0.1554-0.0000 ( 2570 PWs) bands (ev): -6.1682 -6.1669 -4.5598 -4.5573 1.8303 1.8454 2.7435 2.7648 3.3438 3.4739 3.7105 3.7123 3.9756 4.0269 4.2151 4.3843 4.6170 4.6914 5.2182 5.2293 5.3483 5.3770 6.9350 7.0043 7.1654 7.1828 10.0173 10.0407 11.3305 11.3747 13.3966 13.4327 13.6321 13.6539 k = 0.2788 0.1610-0.0000 ( 2572 PWs) bands (ev): -6.1186 -6.1173 -4.5410 -4.5385 1.8344 1.8492 2.6551 2.6689 3.3172 3.4528 3.6874 3.6911 3.9758 4.0165 4.2239 4.3978 4.6324 4.7067 5.1638 5.1777 5.3129 5.3431 6.9260 6.9974 7.1554 7.1728 10.0106 10.0341 11.2922 11.3378 13.3125 13.3524 13.6141 13.6320 k = 0.2885 0.1665-0.0000 ( 2574 PWs) bands (ev): -6.0682 -6.0669 -4.5228 -4.5204 1.8316 1.8452 2.5715 2.5784 3.2905 3.4295 3.6671 3.6728 3.9725 4.0059 4.2404 4.4128 4.6495 4.7225 5.1128 5.1304 5.2789 5.3108 6.9145 6.9878 7.1452 7.1626 9.9970 10.0202 11.2612 11.3076 13.2294 13.2709 13.5995 13.6152 k = 0.2981 0.1721-0.0000 ( 2574 PWs) bands (ev): -6.0170 -6.0157 -4.5055 -4.5030 1.8204 1.8321 2.4949 2.4950 3.2643 3.4046 3.6494 3.6568 3.9664 3.9950 4.2636 4.4288 4.6682 4.7389 5.0653 5.0878 5.2464 5.2799 6.9003 6.9755 7.1349 7.1522 9.9768 9.9991 11.2377 11.2842 13.1484 13.1902 13.5886 13.6032 k = 0.3077 0.1776-0.0000 ( 2574 PWs) bands (ev): -5.9652 -5.9639 -4.4890 -4.4866 1.7993 1.8083 2.4206 2.4270 3.2395 3.3790 3.6338 3.6424 3.9584 3.9840 4.2921 4.4455 4.6881 4.7559 5.0213 5.0503 5.2154 5.2505 6.8834 6.9603 7.1245 7.1417 9.9502 9.9713 11.2214 11.2674 13.0702 13.1115 13.5820 13.5961 k = 0.3173 0.1832-0.0000 ( 2568 PWs) bands (ev): -5.9130 -5.9117 -4.4736 -4.4713 1.7675 1.7735 2.3563 2.3688 3.2164 3.3535 3.6199 3.6294 3.9493 3.9729 4.3245 4.4623 4.7088 4.7734 4.9806 5.0185 5.1859 5.2226 6.8636 6.9423 7.1142 7.1312 9.9180 9.9374 11.2117 11.2567 12.9954 13.0356 13.5799 13.5941 k = 0.3269 0.1887-0.0000 ( 2564 PWs) bands (ev): -5.8605 -5.8592 -4.4595 -4.4572 1.7252 1.7281 2.3023 2.3199 3.1957 3.3288 3.6076 3.6174 3.9396 3.9619 4.3599 4.4789 4.7291 4.7916 4.9434 4.9936 5.1582 5.1964 6.8409 6.9213 7.1040 7.1207 9.8809 9.8985 11.2078 11.2514 12.9243 12.9631 13.5827 13.5974 k = 0.3365 0.1943-0.0000 ( 2564 PWs) bands (ev): -5.8078 -5.8065 -4.4466 -4.4444 1.6737 1.6741 2.2575 2.2790 3.1777 3.3056 3.5964 3.6062 3.9297 3.9510 4.3972 4.4946 4.7475 4.8102 4.9099 4.9772 5.1323 5.1718 6.8153 6.8974 7.0941 7.1103 9.8399 9.8555 11.2089 11.2507 12.8572 12.8944 13.5906 13.6060 k = 0.3462 0.1999-0.0000 ( 2568 PWs) bands (ev): -5.7552 -5.7539 -4.4353 -4.4331 1.6139 1.6154 2.2200 2.2439 3.1627 3.2843 3.5862 3.5958 3.9200 3.9403 4.4352 4.5090 4.7615 4.8282 4.8812 4.9716 5.1085 5.1489 6.7867 6.8704 7.0843 7.1000 9.7960 9.8096 11.2140 11.2538 12.7943 12.8296 13.6037 13.6202 k = 0.3558 0.2054-0.0000 ( 2564 PWs) bands (ev): -5.7029 -5.7016 -4.4254 -4.4234 1.5502 1.5529 2.1878 2.2128 3.1508 3.2652 3.5768 3.5860 3.9105 3.9299 4.4730 4.5219 4.7695 4.8363 4.8671 4.9786 5.0870 5.1278 6.7553 6.8405 7.0750 7.0901 9.7502 9.7619 11.2222 11.2598 12.7357 12.7691 13.6223 13.6399 k = 0.3654 0.2110-0.0000 ( 2568 PWs) bands (ev): -5.6510 -5.6498 -4.4172 -4.4153 1.4850 1.4884 2.1589 2.1839 3.1419 3.2484 3.5681 3.5767 3.9015 3.9198 4.5089 4.5330 4.7715 4.8209 4.8814 4.9975 5.0684 5.1089 6.7210 6.8076 7.0659 7.0804 9.7035 9.7133 11.2327 11.2680 12.6816 12.7130 13.6462 13.6652 k = 0.3750 0.2165-0.0000 ( 2572 PWs) bands (ev): -5.6000 -5.5988 -4.4107 -4.4089 1.4202 1.4239 2.1322 2.1563 3.1359 3.2340 3.5601 3.5680 3.8930 3.9101 4.5415 4.5420 4.7694 4.8027 4.9033 5.0247 5.0540 5.0933 6.6840 6.7719 7.0574 7.0711 9.6567 9.6649 11.2446 11.2776 12.6318 12.6612 13.6755 13.6961 k = 0.3846 0.2221-0.0000 ( 2574 PWs) bands (ev): -5.5500 -5.5488 -4.4059 -4.4042 1.3572 1.3610 2.1069 2.1296 3.1323 3.2219 3.5527 3.5599 3.8850 3.9010 4.5490 4.5689 4.7657 4.7881 4.9251 5.0463 5.0488 5.0896 6.6444 6.7334 7.0493 7.0622 9.6107 9.6174 11.2574 11.2879 12.5866 12.6138 13.7103 13.7326 k = 0.3942 0.2276-0.0000 ( 2570 PWs) bands (ev): -5.5013 -5.5002 -4.4029 -4.4013 1.2969 1.3006 2.0827 2.1035 3.1309 3.2118 3.5460 3.5524 3.8777 3.8924 4.5540 4.5895 4.7619 4.7785 4.9419 5.0479 5.0503 5.1177 6.6026 6.6924 7.0417 7.0539 9.5661 9.5715 11.2705 11.2986 12.5457 12.5708 13.7503 13.7746 k = 0.4038 0.2332-0.0000 ( 2566 PWs) bands (ev): -5.4543 -5.4533 -4.4014 -4.4000 1.2402 1.2437 2.0593 2.0781 3.1313 3.2036 3.5398 3.5454 3.8710 3.8844 4.5572 4.6021 4.7589 4.7740 4.9493 5.0371 5.0703 5.1604 6.5589 6.6491 7.0348 7.0460 9.5236 9.5280 11.2835 11.3091 12.5092 12.5321 13.7955 13.8219 k = 0.4135 0.2387-0.0000 ( 2566 PWs) bands (ev): -5.4095 -5.4085 -4.4016 -4.4003 1.1877 1.1908 2.0370 2.0537 3.1331 3.1970 3.5343 3.5391 3.8650 3.8770 4.5590 4.6074 4.7570 4.7738 4.9493 5.0257 5.1041 5.2072 6.5137 6.6038 7.0284 7.0387 9.4838 9.4872 11.2961 11.3191 12.4769 12.4976 13.8457 13.8744 k = 0.4231 0.2443-0.0000 ( 2568 PWs) bands (ev): -5.3671 -5.3663 -4.4031 -4.4019 1.1397 1.1426 2.0160 2.0306 3.1359 3.1916 3.5293 3.5333 3.8596 3.8702 4.5597 4.6070 4.7562 4.7762 4.9466 5.0150 5.1466 5.2555 6.4678 6.5570 7.0227 7.0319 9.4470 9.4497 11.3078 11.3283 12.4487 12.4672 13.9003 13.9318 k = 0.4327 0.2498-0.0000 ( 2576 PWs) bands (ev): -5.3278 -5.3270 -4.4058 -4.4047 1.0968 1.0993 1.9966 2.0090 3.1394 3.1872 3.5248 3.5282 3.8549 3.8641 4.5598 4.6032 4.7564 4.7791 4.9439 5.0053 5.1940 5.3037 6.4220 6.5093 7.0176 7.0258 9.4138 9.4158 11.3186 11.3366 12.4245 12.4408 13.9589 13.9936 k = 0.4423 0.2554-0.0000 ( 2572 PWs) bands (ev): -5.2920 -5.2913 -4.4093 -4.4084 1.0591 1.0612 1.9790 1.9895 3.1434 3.1835 3.5210 3.5237 3.8509 3.8588 4.5596 4.5976 4.7574 4.7813 4.9423 4.9965 5.2440 5.3502 6.3776 6.4614 7.0133 7.0204 9.3844 9.3859 11.3283 11.3437 12.4041 12.4181 14.0199 14.0591 k = 0.4519 0.2609-0.0000 ( 2572 PWs) bands (ev): -5.2603 -5.2597 -4.4133 -4.4126 1.0269 1.0287 1.9637 1.9723 3.1475 3.1804 3.5177 3.5199 3.8476 3.8541 4.5594 4.5913 4.7590 4.7822 4.9422 4.9886 5.2944 5.3934 6.3359 6.4141 7.0097 7.0157 9.3591 9.3602 11.3367 11.3495 12.3874 12.3991 14.0788 14.1244 k = 0.4615 0.2665-0.0000 ( 2576 PWs) bands (ev): -5.2333 -5.2328 -4.4175 -4.4169 1.0004 1.0018 1.9509 1.9576 3.1516 3.1776 3.5151 3.5167 3.8450 3.8502 4.5594 4.5850 4.7611 4.7818 4.9435 4.9814 5.3434 5.4312 6.2990 6.3689 7.0069 7.0117 9.3381 9.3389 11.3439 11.3542 12.3742 12.3836 14.1204 14.1504 k = 0.4712 0.2720-0.0000 ( 2580 PWs) bands (ev): -5.2114 -5.2111 -4.4213 -4.4208 0.9797 0.9808 1.9408 1.9458 3.1557 3.1749 3.5130 3.5142 3.8431 3.8470 4.5600 4.5791 4.7636 4.7804 4.9460 4.9748 5.3889 5.4610 6.2694 6.3274 7.0048 7.0084 9.3216 9.3222 11.3498 11.3575 12.3644 12.3714 14.1329 14.1452 k = 0.4808 0.2776-0.0000 ( 2576 PWs) bands (ev): -5.1954 -5.1952 -4.4243 -4.4241 0.9649 0.9656 1.9337 1.9370 3.1595 3.1722 3.5116 3.5124 3.8420 3.8445 4.5612 4.5739 4.7664 4.7781 4.9494 4.9688 5.4286 5.4802 6.2495 6.2915 7.0034 7.0059 9.3098 9.3101 11.3543 11.3595 12.3578 12.3625 14.1338 14.1395 k = 0.4904 0.2831-0.0000 ( 2580 PWs) bands (ev): -5.1856 -5.1854 -4.4263 -4.4262 0.9560 0.9564 1.9297 1.9313 3.1631 3.1694 3.5108 3.5112 3.8415 3.8428 4.5631 4.5695 4.7693 4.7753 4.9535 4.9633 5.4597 5.4868 6.2415 6.2637 7.0029 7.0041 9.3027 9.3028 11.3576 11.3601 12.3543 12.3567 14.1332 14.1355 k = 0.5000 0.2887-0.0000 ( 2580 PWs) bands (ev): -5.1822 -5.1822 -4.4269 -4.4269 0.9532 0.9532 1.9289 1.9289 3.1663 3.1663 3.5107 3.5107 3.8418 3.8418 4.5659 4.5659 4.7724 4.7724 4.9582 4.9582 5.4798 5.4798 6.2464 6.2464 7.0031 7.0031 9.3004 9.3004 11.3595 11.3595 12.3540 12.3540 14.1335 14.1335 k = 0.5000 0.2887-0.0000 ( 2580 PWs) bands (ev): -5.1822 -5.1822 -4.4269 -4.4269 0.9532 0.9532 1.9289 1.9289 3.1663 3.1663 3.5107 3.5107 3.8418 3.8418 4.5659 4.5659 4.7724 4.7724 4.9582 4.9582 5.4798 5.4798 6.2464 6.2464 7.0031 7.0031 9.3004 9.3004 11.3595 11.3595 12.3540 12.3540 14.1335 14.1335 k = 0.4944 0.2983-0.0000 ( 2576 PWs) bands (ev): -5.1816 -5.1815 -4.4267 -4.4267 0.9537 0.9540 1.9295 1.9300 3.1647 3.1686 3.5041 3.5175 3.8377 3.8432 4.5548 4.5653 4.7594 4.7864 4.9322 4.9774 5.4724 5.4938 6.2460 6.2491 6.9959 6.9996 9.3058 9.3083 11.3639 11.3655 12.3552 12.3589 14.1211 14.1325 k = 0.4889 0.3079-0.0000 ( 2578 PWs) bands (ev): -5.1799 -5.1797 -4.4260 -4.4258 0.9556 0.9561 1.9319 1.9329 3.1635 3.1714 3.4976 3.5246 3.8308 3.8418 4.5315 4.5538 4.7486 4.8001 4.9015 4.9887 5.4722 5.5134 6.2476 6.2540 6.9781 6.9857 9.3244 9.3295 11.3783 11.3816 12.3625 12.3698 14.0961 14.1186 k = 0.4833 0.3175-0.0000 ( 2576 PWs) bands (ev): -5.1770 -5.1767 -4.4247 -4.4245 0.9587 0.9595 1.9361 1.9377 3.1628 3.1748 3.4910 3.5321 3.8212 3.8377 4.4962 4.5319 4.7398 4.8120 4.8697 4.9928 5.4788 5.5372 6.2512 6.2608 6.9503 6.9619 9.3556 9.3632 11.4022 11.4072 12.3762 12.3870 14.0599 14.0929 k = 0.4778 0.3272-0.0000 ( 2572 PWs) bands (ev): -5.1729 -5.1725 -4.4229 -4.4227 0.9632 0.9642 1.9420 1.9441 3.1626 3.1788 3.4840 3.5399 3.8087 3.8305 4.4500 4.5002 4.7314 4.8166 4.8454 4.9907 5.4912 5.5637 6.2563 6.2692 6.9132 6.9290 9.3985 9.4086 11.4347 11.4415 12.3965 12.4106 14.0145 14.0572 k = 0.4722 0.3368-0.0000 ( 2566 PWs) bands (ev): -5.1676 -5.1671 -4.4207 -4.4204 0.9689 0.9702 1.9497 1.9523 3.1626 3.1834 3.4766 3.5480 3.7934 3.8202 4.3947 4.4594 4.7209 4.8018 4.8444 4.9841 5.5080 5.5920 6.2624 6.2788 6.8678 6.8882 9.4517 9.4644 11.4744 11.4832 12.4239 12.4408 13.9620 14.0136 k = 0.4667 0.3464-0.0000 ( 2568 PWs) bands (ev): -5.1612 -5.1606 -4.4180 -4.4177 0.9758 0.9773 1.9591 1.9623 3.1628 3.1884 3.4681 3.5560 3.7752 3.8062 4.3324 4.4110 4.7062 4.7848 4.8522 4.9745 5.5279 5.6209 6.2690 6.2891 6.8154 6.8410 9.5137 9.5291 11.5199 11.5309 12.4588 12.4780 13.9045 13.9645 k = 0.4611 0.3560-0.0000 ( 2576 PWs) bands (ev): -5.1537 -5.1530 -4.4150 -4.4145 0.9839 0.9856 1.9703 1.9740 3.1630 3.1938 3.4583 3.5632 3.7543 3.7880 4.2651 4.3572 4.6872 4.7734 4.8609 4.9633 5.5499 5.6500 6.2752 6.2996 6.7574 6.7891 9.5828 9.6009 11.5698 11.5833 12.5014 12.5224 13.8444 13.9119 k = 0.4556 0.3657-0.0000 ( 2576 PWs) bands (ev): -5.1452 -5.1443 -4.4115 -4.4111 0.9931 0.9950 1.9831 1.9873 3.1632 3.1997 3.4467 3.5684 3.7314 3.7650 4.1954 4.3013 4.6659 4.7659 4.8695 4.9513 5.5731 5.6785 6.2802 6.3097 6.6955 6.7343 9.6568 9.6780 11.6228 11.6390 12.5522 12.5743 13.7835 13.8580 k = 0.4500 0.3753-0.0000 ( 2580 PWs) bands (ev): -5.1356 -5.1346 -4.4078 -4.4073 1.0033 1.0054 1.9976 2.0024 3.1630 3.2057 3.4327 3.5685 3.7085 3.7367 4.1253 4.2465 4.6437 4.7601 4.8780 4.9394 5.5968 5.7059 6.2824 6.3184 6.6317 6.6793 9.7338 9.7582 11.6776 11.6969 12.6110 12.6336 13.7239 13.8048 k = 0.4444 0.3849-0.0000 ( 2580 PWs) bands (ev): -5.1250 -5.1240 -4.4038 -4.4032 1.0144 1.0167 2.0137 2.0190 3.1621 3.2118 3.4155 3.5585 3.6878 3.7048 4.0573 4.1959 4.6215 4.7545 4.8864 4.9283 5.6205 5.7317 6.2800 6.3242 6.5689 6.6271 9.8115 9.8394 11.7335 11.7559 12.6778 12.7000 13.6674 13.7542 k = 0.4389 0.3945-0.0000 ( 2576 PWs) bands (ev): -5.1135 -5.1124 -4.3996 -4.3990 1.0264 1.0289 2.0313 2.0373 3.1603 3.2176 3.3942 3.5327 3.6562 3.6877 3.9934 4.1521 4.5993 4.7483 4.8948 4.9186 5.6436 5.7553 6.2702 6.3237 6.5120 6.5813 9.8875 9.9194 11.7900 11.8156 12.7519 12.7731 13.6158 13.7078 k = 0.4333 0.4041-0.0000 ( 2576 PWs) bands (ev): -5.1011 -5.0999 -4.3953 -4.3946 1.0390 1.0417 2.0506 2.0571 3.1569 3.2228 3.3677 3.4915 3.6125 3.6874 3.9352 4.1161 4.5771 4.7410 4.9019 4.9119 5.6654 5.7758 6.2504 6.3109 6.4690 6.5456 9.9598 9.9960 11.8469 11.8755 12.8326 12.8520 13.5710 13.6675 k = 0.4278 0.4138-0.0000 ( 2583 PWs) bands (ev): -5.0880 -5.0867 -4.3909 -4.3902 1.0523 1.0550 2.0712 2.0784 3.1510 3.2262 3.3352 3.4394 3.5667 3.6930 3.8842 4.0884 4.5548 4.7323 4.9005 4.9154 5.6849 5.7921 6.2197 6.2815 6.4466 6.5217 10.0263 10.0672 11.9040 11.9353 12.9188 12.9357 13.5348 13.6346 k = 0.4222 0.4234-0.0000 ( 2579 PWs) bands (ev): -5.0741 -5.0727 -4.3866 -4.3858 1.0659 1.0688 2.0933 2.1011 3.1408 3.2249 3.2977 3.3820 3.5229 3.6992 3.8419 4.0682 4.5325 4.7225 4.8959 4.9243 5.7009 5.8028 6.1806 6.2425 6.4407 6.5084 10.0852 10.1311 11.9613 11.9949 13.0094 13.0229 13.5089 13.6108 k = 0.4167 0.4330-0.0000 ( 2585 PWs) bands (ev): -5.0596 -5.0581 -4.3823 -4.3815 1.0798 1.0828 2.1167 2.1251 3.1233 3.2090 3.2627 3.3277 3.4833 3.6998 3.8118 4.0544 4.5102 4.7115 4.8922 4.9340 5.7116 5.8057 6.1380 6.2049 6.4431 6.5028 10.1351 10.1862 12.0185 12.0537 13.1029 13.1119 13.4957 13.5972 k = 0.4111 0.4426-0.0000 ( 2581 PWs) bands (ev): -5.0446 -5.0430 -4.3782 -4.3774 1.0938 1.0968 2.1413 2.1505 3.0939 3.1663 3.2363 3.2904 3.4491 3.6883 3.7991 4.0461 4.4877 4.6998 4.8898 4.9442 5.7143 5.7993 6.0985 6.1754 6.4488 6.5019 10.1754 10.2316 12.0751 12.1113 13.1955 13.2022 13.4978 13.5951 k = 0.4056 0.4523-0.0000 ( 2589 PWs) bands (ev): -5.0292 -5.0276 -4.3743 -4.3735 1.1076 1.1106 2.1670 2.1769 3.0502 3.1068 3.2101 3.2742 3.4204 3.6651 3.8019 4.0422 4.4651 4.6876 4.8882 4.9548 5.7064 5.7826 6.0680 6.1570 6.4556 6.5035 10.2056 10.2669 12.1303 12.1666 13.2785 13.2966 13.5192 13.6058 k = 0.4000 0.4619-0.0000 ( 2593 PWs) bands (ev): -5.0136 -5.0118 -4.3708 -4.3699 1.1211 1.1240 2.1937 2.2044 2.9959 3.0407 3.1871 3.2643 3.3980 3.6370 3.8131 4.0419 4.4424 4.6753 4.8874 4.9656 5.6865 5.7568 6.0503 6.1494 6.4621 6.5062 10.2262 10.2922 12.1830 12.2189 13.3493 13.3901 13.5643 13.6310 k = 0.3944 0.4715-0.0000 ( 2589 PWs) bands (ev): -4.9977 -4.9959 -4.3676 -4.3667 1.1339 1.1368 2.2212 2.2327 2.9367 2.9735 3.1667 3.2520 3.3827 3.6080 3.8277 4.0449 4.4197 4.6632 4.8871 4.9768 5.6563 5.7248 6.0454 6.1509 6.4676 6.5090 10.2378 10.3082 12.2324 12.2671 13.4076 13.4776 13.6325 13.6734 k = 0.3889 0.4811-0.0000 ( 2589 PWs) bands (ev): -4.9819 -4.9800 -4.3649 -4.3640 1.1459 1.1487 2.2492 2.2617 2.8770 2.9081 3.1463 3.2350 3.3745 3.5801 3.8434 4.0504 4.3970 4.6515 4.8871 4.9881 5.6189 5.6895 6.0510 6.1590 6.4714 6.5112 10.2417 10.3158 12.2776 12.3106 13.4584 13.5544 13.7164 13.7361 k = 0.3833 0.4907-0.0000 ( 2581 PWs) bands (ev): -4.9663 -4.9643 -4.3626 -4.3617 1.1568 1.1594 2.2775 2.2911 2.8194 2.8464 3.1242 3.2138 3.3719 3.5543 3.8591 4.0582 4.3745 4.6408 4.8871 4.9995 5.5781 5.6538 6.0639 6.1718 6.4730 6.5122 10.2391 10.3165 12.3181 12.3489 13.5068 13.6196 13.8063 13.8186 k = 0.3778 0.5004-0.0000 ( 2587 PWs) bands (ev): -4.9511 -4.9491 -4.3608 -4.3600 1.1664 1.1689 2.3056 2.3205 2.7656 2.7897 3.0999 3.1900 3.3730 3.5310 3.8740 4.0681 4.3521 4.6308 4.8871 5.0108 5.5368 5.6196 6.0817 6.1879 6.4720 6.5114 10.2316 10.3118 12.3536 12.3818 13.5549 13.6768 13.8985 13.9119 k = 0.3722 0.5100-0.0000 ( 2587 PWs) bands (ev): -4.9366 -4.9344 -4.3596 -4.3587 1.1746 1.1769 2.3331 2.3496 2.7169 2.7390 3.0736 3.1650 3.3764 3.5105 3.8875 4.0797 4.3300 4.6221 4.8869 5.0217 5.4970 5.5883 6.1030 6.2063 6.4680 6.5086 10.2207 10.3031 12.3843 12.4096 13.6026 13.7296 13.9915 14.0058 k = 0.3667 0.5196-0.0000 ( 2595 PWs) bands (ev): -4.9229 -4.9207 -4.3588 -4.3579 1.1811 1.1833 2.3593 2.3778 2.6741 2.6950 3.0460 3.1397 3.3811 3.4928 3.8992 4.0928 4.3083 4.6146 4.8864 5.0322 5.4603 5.5607 6.1265 6.2265 6.4609 6.5032 10.2079 10.2920 12.4102 12.4325 13.6487 13.7788 14.0815 14.0956 k = 0.3611 0.5292-0.0000 ( 2595 PWs) bands (ev): -4.9104 -4.9082 -4.3585 -4.3576 1.1861 1.1880 2.3833 2.4042 2.6379 2.6586 3.0183 3.1151 3.3863 3.4780 3.9090 4.1073 4.2872 4.6085 4.8858 5.0417 5.4277 5.5373 6.1518 6.2481 6.4506 6.4949 10.1945 10.2799 12.4317 12.4509 13.6920 13.8242 14.1644 14.1777 k = 0.3556 0.5389-0.0000 ( 2603 PWs) bands (ev): -4.8994 -4.8971 -4.3585 -4.3577 1.1895 1.1913 2.4040 2.4279 2.6090 2.6301 2.9918 3.0920 3.3917 3.4658 3.9167 4.1227 4.2669 4.6038 4.8849 5.0500 5.4002 5.5183 6.1780 6.2706 6.4374 6.4835 10.1816 10.2680 12.4489 12.4650 13.7309 13.8645 14.2369 14.2493 k = 0.3500 0.5485-0.0000 ( 2607 PWs) bands (ev): -4.8902 -4.8879 -4.3588 -4.3580 1.1915 1.1932 2.4203 2.4474 2.5879 2.6099 2.9683 3.0719 3.3968 3.4561 3.9224 4.1384 4.2477 4.6003 4.8839 5.0567 5.3783 5.5037 6.2047 6.2933 6.4219 6.4689 10.1704 10.2575 12.4622 12.4753 13.7637 13.8984 14.2959 14.3078 k = 0.3444 0.5581-0.0000 ( 2607 PWs) bands (ev): -4.8832 -4.8808 -4.3592 -4.3584 1.1924 1.1940 2.4315 2.4614 2.5745 2.5974 2.9495 3.0559 3.4011 3.4489 3.9261 4.1540 4.2300 4.5981 4.8830 5.0615 5.3626 5.4936 6.2305 6.3144 6.4066 6.4511 10.1616 10.2491 12.4716 12.4822 13.7889 13.9244 14.3391 14.3510 k = 0.3389 0.5677-0.0000 ( 2611 PWs) bands (ev): -4.8788 -4.8764 -4.3596 -4.3588 1.1926 1.1942 2.4375 2.4692 2.5680 2.5914 2.9373 3.0456 3.4040 3.4445 3.9282 4.1676 4.2151 4.5969 4.8823 5.0642 5.3533 5.4877 6.2524 6.3290 6.3981 6.4315 10.1560 10.2438 12.4773 12.4859 13.8051 13.9410 14.3653 14.3772 k = 0.3333 0.5774-0.0000 ( 2607 PWs) bands (ev): -4.8772 -4.8748 -4.3597 -4.3589 1.1926 1.1941 2.4394 2.4715 2.5664 2.5898 2.9331 3.0420 3.4050 3.4431 3.9288 4.1743 4.2082 4.5965 4.8821 5.0651 5.3504 5.4858 6.2625 6.3325 6.4011 6.4175 10.1540 10.2419 12.4792 12.4871 13.8108 13.9468 14.3739 14.3859 k = 0.3333 0.5774-0.0000 ( 2607 PWs) bands (ev): -4.8772 -4.8748 -4.3597 -4.3589 1.1926 1.1941 2.4394 2.4715 2.5664 2.5898 2.9331 3.0420 3.4050 3.4431 3.9288 4.1743 4.2082 4.5965 4.8821 5.0651 5.3504 5.4858 6.2625 6.3325 6.4011 6.4175 10.1540 10.2419 12.4792 12.4871 13.8108 13.9468 14.3739 14.3859 k = 0.3278 0.5677-0.0000 ( 2617 PWs) bands (ev): -4.8789 -4.8765 -4.3595 -4.3587 1.1928 1.1944 2.4377 2.4695 2.5676 2.5910 2.9373 3.0457 3.4041 3.4443 3.9282 4.1682 4.2144 4.5968 4.8824 5.0644 5.3531 5.4876 6.2509 6.3286 6.3975 6.4339 10.1561 10.2439 12.4774 12.4860 13.8048 13.9407 14.3657 14.3777 k = 0.3222 0.5581-0.0000 ( 2605 PWs) bands (ev): -4.8841 -4.8817 -4.3588 -4.3580 1.1938 1.1954 2.4329 2.4637 2.5715 2.5947 2.9498 3.0567 3.4020 3.4475 3.9268 4.1570 4.2265 4.5975 4.8835 5.0631 5.3610 5.4929 6.2222 6.3087 6.4102 6.4620 10.1623 10.2499 12.4725 12.4827 13.7864 13.9221 14.3430 14.3549 k = 0.3167 0.5485-0.0000 ( 2605 PWs) bands (ev): -4.8930 -4.8907 -4.3576 -4.3567 1.1961 1.1978 2.4247 2.4542 2.5789 2.6012 2.9691 3.0744 3.3992 3.4519 3.9247 4.1454 4.2391 4.5983 4.8857 5.0617 5.3733 5.5014 6.1843 6.2758 6.4366 6.4937 10.1728 10.2601 12.4649 12.4773 13.7555 13.8907 14.3086 14.3207 k = 0.3111 0.5389-0.0000 ( 2601 PWs) bands (ev): -4.9058 -4.9035 -4.3558 -4.3549 1.2002 1.2021 2.4132 2.4416 2.5904 2.6111 2.9939 3.0977 3.3963 3.4568 3.9222 4.1346 4.2510 4.5990 4.8890 5.0610 5.3891 5.5128 6.1410 6.2363 6.4685 6.5276 10.1874 10.2743 12.4552 12.4699 13.7126 13.8470 14.2660 14.2789 k = 0.3056 0.5292-0.0000 ( 2597 PWs) bands (ev): -4.9226 -4.9203 -4.3534 -4.3525 1.2065 1.2086 2.3988 2.4269 2.6060 2.6248 3.0225 3.1254 3.3937 3.4622 3.9196 4.1250 4.2618 4.5995 4.8935 5.0614 5.4080 5.5269 6.0939 6.1925 6.5031 6.5632 10.2060 10.2924 12.4438 12.4610 13.6587 13.7919 14.2183 14.2325 k = 0.3000 0.5196-0.0000 ( 2597 PWs) bands (ev): -4.9432 -4.9411 -4.3507 -4.3497 1.2154 1.2177 2.3827 2.4112 2.6252 2.6421 3.0539 3.1561 3.3918 3.4678 3.9168 4.1167 4.2712 4.5994 4.8994 5.0636 5.4294 5.5435 6.0441 6.1456 6.5392 6.6000 10.2282 10.3140 12.4313 12.4508 13.5953 13.7269 14.1682 14.1836 k = 0.2944 0.5100-0.0000 ( 2603 PWs) bands (ev): -4.9677 -4.9656 -4.3477 -4.3466 1.2272 1.2298 2.3660 2.3954 2.6474 2.6628 3.0868 3.1885 3.3911 3.4736 3.9143 4.1098 4.2790 4.5987 4.9066 5.0676 5.4530 5.5623 5.9924 6.0963 6.5762 6.6378 10.2536 10.3387 12.4181 12.4398 13.5241 13.6537 14.1176 14.1339 k = 0.2889 0.5004-0.0000 ( 2603 PWs) bands (ev): -4.9958 -4.9937 -4.3446 -4.3435 1.2421 1.2451 2.3499 2.3804 2.6718 2.6864 3.1203 3.2212 3.3926 3.4797 3.9120 4.1044 4.2853 4.5972 4.9152 5.0739 5.4783 5.5832 5.9397 6.0452 6.6139 6.6764 10.2818 10.3659 12.4049 12.4287 13.4471 13.5742 14.0677 14.0844 k = 0.2833 0.4907-0.0000 ( 2603 PWs) bands (ev): -5.0272 -5.0253 -4.3417 -4.3405 1.2603 1.2636 2.3350 2.3668 2.6982 2.7125 3.1536 3.2524 3.3976 3.4863 3.9102 4.1004 4.2899 4.5948 4.9250 5.0826 5.5050 5.6057 5.8870 5.9929 6.6520 6.7155 10.3121 10.3952 12.3921 12.4179 13.3659 13.4904 14.0192 14.0360 k = 0.2778 0.4811-0.0000 ( 2597 PWs) bands (ev): -5.0619 -5.0600 -4.3391 -4.3378 1.2818 1.2856 2.3222 2.3552 2.7259 2.7407 3.1856 3.2802 3.4083 3.4933 3.9090 4.0979 4.2929 4.5915 4.9359 5.0937 5.5324 5.6291 5.8359 5.9402 6.6902 6.7548 10.3440 10.4257 12.3803 12.4080 13.2821 13.4039 13.9726 13.9891 k = 0.2722 0.4715-0.0000 ( 2585 PWs) bands (ev): -5.0995 -5.0977 -4.3370 -4.3357 1.3066 1.3109 2.3117 2.3459 2.7547 2.7707 3.2148 3.3033 3.4263 3.5012 3.9084 4.0967 4.2943 4.5871 4.9477 5.1073 5.5593 5.6518 5.7898 5.8879 6.7283 6.7941 10.3767 10.4569 12.3703 12.3996 13.1970 13.3162 13.9284 13.9445 k = 0.2667 0.4619-0.0000 ( 2583 PWs) bands (ev): -5.1398 -5.1380 -4.3357 -4.3343 1.3348 1.3396 2.3040 2.3392 2.7845 2.8020 3.2394 3.3228 3.4515 3.5101 3.9084 4.0967 4.2944 4.5817 4.9599 5.1234 5.5820 5.6683 5.7575 5.8374 6.7660 6.8331 10.4095 10.4879 12.3625 12.3934 13.1118 13.2287 13.8872 13.9026 k = 0.2611 0.4523-0.0000 ( 2583 PWs) bands (ev): -5.1825 -5.1808 -4.3353 -4.3338 1.3662 1.3715 2.2993 2.3353 2.8151 2.8345 3.2575 3.3420 3.4813 3.5208 3.9092 4.0980 4.2931 4.5752 4.9720 5.1417 5.5899 5.6715 5.7551 5.7918 6.8030 6.8714 10.4417 10.5179 12.3575 12.3898 13.0276 13.1423 13.8492 13.8639 k = 0.2556 0.4426-0.0000 ( 2587 PWs) bands (ev): -5.2274 -5.2257 -4.3359 -4.3343 1.4006 1.4063 2.2976 2.3345 2.8464 2.8680 3.2689 3.3630 3.5113 3.5356 3.9107 4.1004 4.2907 4.5676 4.9833 5.1620 5.5716 5.6707 5.7599 5.7776 6.8392 6.9088 10.4724 10.5461 12.3559 12.3893 12.9452 13.0583 13.8150 13.8289 k = 0.2500 0.4330-0.0000 ( 2587 PWs) bands (ev): -5.2743 -5.2726 -4.3377 -4.3360 1.4378 1.4439 2.2991 2.3366 2.8786 2.9024 3.2754 3.3853 3.5341 3.5603 3.9132 4.1038 4.2874 4.5591 4.9926 5.1837 5.5390 5.6530 5.7618 5.8081 6.8742 6.9450 10.5008 10.5717 12.3580 12.3920 12.8655 12.9775 13.7850 13.7981 k = 0.2444 0.4234-0.0000 ( 2587 PWs) bands (ev): -5.3227 -5.3211 -4.3407 -4.3390 1.4774 1.4839 2.3039 2.3418 2.9118 2.9376 3.2792 3.4073 3.5513 3.5925 3.9165 4.1082 4.2836 4.5497 4.9988 5.2057 5.5048 5.6211 5.7884 5.8431 6.9079 6.9798 10.5263 10.5941 12.3638 12.3979 12.7897 12.9013 13.7597 13.7720 k = 0.2389 0.4138-0.0000 ( 2587 PWs) bands (ev): -5.3727 -5.3711 -4.3451 -4.3432 1.5190 1.5258 2.3119 2.3501 2.9460 2.9736 3.2819 3.4280 3.5684 3.6257 3.9208 4.1134 4.2796 4.5395 5.0006 5.2260 5.4748 5.5902 5.8242 5.8808 6.9399 7.0128 10.5480 10.6124 12.3730 12.4062 12.7190 12.8313 13.7395 13.7510 k = 0.2333 0.4041-0.0000 ( 2581 PWs) bands (ev): -5.4239 -5.4223 -4.3507 -4.3488 1.5620 1.5690 2.3233 2.3613 2.9816 3.0106 3.2847 3.4471 3.5866 3.6580 3.9261 4.1192 4.2758 4.5288 4.9968 5.2408 5.4532 5.5665 5.8644 5.9206 6.9701 7.0437 10.5655 10.6262 12.3842 12.4148 12.6558 12.7699 13.7247 13.7358 k = 0.2278 0.3945-0.0000 ( 2581 PWs) bands (ev): -5.4760 -5.4745 -4.3578 -4.3558 1.6059 1.6129 2.3381 2.3755 3.0188 3.0487 3.2882 3.4646 3.6058 3.6884 3.9325 4.1257 4.2726 4.5176 4.9868 5.2445 5.4449 5.5533 5.9072 5.9622 6.9981 7.0725 10.5781 10.6350 12.3940 12.4190 12.6054 12.7211 13.7156 13.7266 k = 0.2222 0.3849-0.0000 ( 2583 PWs) bands (ev): -5.5290 -5.5275 -4.3662 -4.3641 1.6498 1.6567 2.3566 2.3927 3.0580 3.0879 3.2931 3.4808 3.6257 3.7161 3.9400 4.1326 4.2704 4.5063 4.9708 5.2335 5.4531 5.5516 5.9521 6.0055 7.0238 7.0988 10.5856 10.6386 12.3961 12.4103 12.5774 12.6907 13.7125 13.7240 k = 0.2167 0.3753-0.0000 ( 2587 PWs) bands (ev): -5.5826 -5.5811 -4.3760 -4.3739 1.6927 1.6996 2.3791 2.4132 3.0995 3.1284 3.3000 3.4962 3.6457 3.7407 3.9486 4.1401 4.2695 4.4952 4.9498 5.2101 5.4757 5.5608 5.9986 6.0502 7.0471 7.1224 10.5877 10.6369 12.3801 12.3875 12.5787 12.6834 13.7155 13.7282 k = 0.2111 0.3657-0.0000 ( 2587 PWs) bands (ev): -5.6366 -5.6351 -4.3871 -4.3849 1.7334 1.7404 2.4061 2.4372 3.1435 3.1700 3.3096 3.5110 3.6655 3.7616 3.9584 4.1483 4.2703 4.4847 4.9252 5.1792 5.5077 5.5794 6.0466 6.0962 7.0676 7.1433 10.5845 10.6298 12.3427 12.3614 12.6028 12.6979 13.7247 13.7394 k = 0.2056 0.3560-0.0000 ( 2587 PWs) bands (ev): -5.6909 -5.6894 -4.3995 -4.3972 1.7708 1.7782 2.4380 2.4653 3.1902 3.2119 3.3231 3.5257 3.6848 3.7787 3.9692 4.1575 4.2728 4.4753 4.8984 5.1447 5.5458 5.6055 6.0957 6.1435 7.0854 7.1612 10.5760 10.6175 12.3014 12.3285 12.6406 12.7287 13.7402 13.7576 k = 0.2000 0.3464-0.0000 ( 2587 PWs) bands (ev): -5.7453 -5.7438 -4.4131 -4.4107 1.8034 1.8119 2.4755 2.4979 3.2393 3.2524 3.3429 3.5404 3.7034 3.7919 3.9807 4.1680 4.2768 4.4675 4.8706 5.1089 5.5877 5.6376 6.1459 6.1917 7.1003 7.1761 10.5624 10.6004 12.2616 12.2933 12.6869 12.7703 13.7620 13.7827 k = 0.1944 0.3368-0.0000 ( 2589 PWs) bands (ev): -5.7995 -5.7981 -4.4278 -4.4254 1.8304 1.8405 2.5189 2.5355 3.2835 3.2948 3.3729 3.5556 3.7212 3.8013 3.9927 4.1801 4.2821 4.4621 4.8427 5.0732 5.6324 5.6744 6.1969 6.2409 7.1123 7.1879 10.5441 10.5787 12.2251 12.2590 12.7392 12.8192 13.7898 13.8143 k = 0.1889 0.3272-0.0000 ( 2585 PWs) bands (ev): -5.8536 -5.8521 -4.4436 -4.4411 1.8512 1.8631 2.5685 2.5787 3.3112 3.3484 3.4150 3.5716 3.7382 3.8074 4.0053 4.1937 4.2885 4.4599 4.8155 5.0383 5.6791 5.7148 6.2485 6.2907 7.1213 7.1966 10.5214 10.5528 12.1927 12.2272 12.7956 12.8730 13.8232 13.8517 k = 0.1833 0.3175-0.0000 ( 2581 PWs) bands (ev): -5.9073 -5.9058 -4.4603 -4.4578 1.8655 1.8792 2.6236 2.6278 3.3326 3.4043 3.4663 3.5889 3.7547 3.8109 4.0184 4.2084 4.2962 4.4614 4.7895 5.0047 5.7271 5.7581 6.3006 6.3410 7.1274 7.2023 10.4946 10.5232 12.1648 12.1991 12.8550 12.9300 13.8615 13.8941 k = 0.1778 0.3079-0.0000 ( 2575 PWs) bands (ev): -5.9604 -5.9590 -4.4779 -4.4754 1.8735 1.8887 2.6804 2.6860 3.3515 3.4598 3.5231 3.6091 3.7705 3.8130 4.0324 4.2231 4.3055 4.4674 4.7653 4.9730 5.7762 5.8036 6.3529 6.3916 7.1305 7.2048 10.4643 10.4903 12.1417 12.1752 12.9160 12.9888 13.9038 13.9404 k = 0.1722 0.2983-0.0000 ( 2567 PWs) bands (ev): -6.0130 -6.0116 -4.4962 -4.4937 1.8756 1.8918 2.7392 2.7517 3.3694 3.5109 3.5821 3.6357 3.7849 3.8159 4.0479 4.2367 4.3176 4.4782 4.7431 4.9434 5.8258 5.8506 6.4053 6.4424 7.1308 7.2044 10.4309 10.4545 12.1234 12.1557 12.9776 13.0479 13.9487 13.9891 k = 0.1667 0.2887-0.0000 ( 2575 PWs) bands (ev): -6.0648 -6.0634 -4.5152 -4.5127 1.8724 1.8891 2.8015 2.8216 3.3870 3.5518 3.6386 3.6752 3.7945 3.8253 4.0652 4.2480 4.3337 4.4940 4.7233 4.9163 5.8759 5.8988 6.4575 6.4930 7.1282 7.2010 10.3948 10.4162 12.1098 12.1408 13.0384 13.1057 13.9945 14.0381 k = 0.1611 0.2791-0.0000 ( 2563 PWs) bands (ev): -6.1158 -6.1144 -4.5348 -4.5322 1.8645 1.8811 2.8663 2.8946 3.4045 3.5797 3.6886 3.7294 3.7986 3.8457 4.0855 4.2569 4.3542 4.5150 4.7066 4.8924 5.9260 5.9477 6.5094 6.5433 7.1231 7.1949 10.3562 10.3757 12.1011 12.1306 13.0968 13.1603 14.0387 14.0848 k = 0.1556 0.2694-0.0000 ( 2563 PWs) bands (ev): -6.1658 -6.1644 -4.5548 -4.5522 1.8525 1.8688 2.9325 2.9693 3.4219 3.5973 3.7330 3.7808 3.8096 3.8762 4.1098 4.2641 4.3785 4.5408 4.6937 4.8723 5.9760 5.9969 6.5606 6.5931 7.1155 7.1861 10.3157 10.3334 12.0970 12.1249 13.1509 13.2095 14.0761 14.1208 k = 0.1500 0.2598-0.0000 ( 2567 PWs) bands (ev): -6.2147 -6.2134 -4.5751 -4.5725 1.8370 1.8526 2.9986 3.0446 3.4395 3.6085 3.7707 3.7933 3.8585 3.9168 4.1395 4.2709 4.4055 4.5711 4.6861 4.8573 6.0256 6.0462 6.6110 6.6422 7.1055 7.1749 10.2734 10.2896 12.0976 12.1239 13.1981 13.2507 14.0925 14.1267 k = 0.1444 0.2502-0.0000 ( 2567 PWs) bands (ev): -6.2625 -6.2613 -4.5956 -4.5931 1.8187 1.8334 3.0629 3.1189 3.4575 3.6152 3.7967 3.8029 3.9101 3.9670 4.1757 4.2784 4.4336 4.6034 4.6873 4.8492 6.0748 6.0952 6.6604 6.6902 7.0933 7.1614 10.2297 10.2444 12.1026 12.1274 13.2357 13.2812 14.0885 14.1265 k = 0.1389 0.2406-0.0000 ( 2567 PWs) bands (ev): -6.3091 -6.3079 -4.6162 -4.6138 1.7980 1.8117 3.1239 3.1905 3.4763 3.6190 3.8021 3.8311 3.9519 4.0243 4.2179 4.2884 4.4608 4.6308 4.7052 4.8508 6.1232 6.1437 6.7085 6.7369 7.0793 7.1457 10.1848 10.1981 12.1120 12.1352 13.2612 13.2988 14.0870 14.1325 k = 0.1333 0.2309-0.0000 ( 2561 PWs) bands (ev): -6.3544 -6.3532 -4.6369 -4.6345 1.7755 1.7881 3.1796 3.2572 3.4963 3.6210 3.8093 3.8588 3.9847 4.0838 4.2593 4.3069 4.4847 4.6481 4.7460 4.8656 6.1708 6.1915 6.7552 6.7822 7.0635 7.1282 10.1387 10.1509 12.1256 12.1472 13.2726 13.3025 14.0958 14.1487 k = 0.1278 0.2213-0.0000 ( 2555 PWs) bands (ev): -6.3984 -6.3972 -4.6575 -4.6551 1.7515 1.7630 3.2285 3.3166 3.5183 3.6226 3.8187 3.8871 4.0107 4.1422 4.2848 4.3474 4.5038 4.6608 4.8037 4.8970 6.2175 6.2386 6.8001 6.8257 7.0463 7.1090 10.0918 10.1027 12.1431 12.1631 13.2694 13.2926 14.1156 14.1743 k = 0.1222 0.2117-0.0000 ( 2555 PWs) bands (ev): -6.4408 -6.4397 -4.6779 -4.6755 1.7265 1.7368 3.2693 3.3661 3.5425 3.6255 3.8302 3.9163 4.0325 4.1973 4.2990 4.4032 4.5187 4.6751 4.8728 4.9457 6.2632 6.2847 6.8430 6.8670 7.0280 7.0885 10.0440 10.0538 12.1642 12.1828 13.2526 13.2707 14.1437 14.2063 k = 0.1167 0.2021-0.0000 ( 2561 PWs) bands (ev): -6.4818 -6.4807 -4.6980 -4.6957 1.7008 1.7100 3.3014 3.4037 3.5687 3.6313 3.8435 3.9457 4.0524 4.2466 4.3111 4.4618 4.5335 4.6949 4.9508 5.0099 6.3077 6.3297 6.8835 6.9054 7.0094 7.0669 9.9955 10.0041 12.1887 12.2060 13.2241 13.2387 14.1756 14.2394 k = 0.1111 0.1925-0.0000 ( 2561 PWs) bands (ev): -6.5212 -6.5202 -4.7178 -4.7155 1.6746 1.6828 3.3254 3.4289 3.5953 3.6412 3.8582 3.9737 4.0728 4.2869 4.3246 4.5045 4.5660 4.7243 5.0361 5.0863 6.3511 6.3737 6.9203 6.9390 6.9930 7.0452 9.9461 9.9537 12.2160 12.2322 13.1860 13.1987 14.2049 14.2665 k = 0.1056 0.1828-0.0000 ( 2569 PWs) bands (ev): -6.5590 -6.5580 -4.7371 -4.7349 1.6484 1.6556 3.3423 3.4430 3.6204 3.6552 3.8739 3.9977 4.0961 4.3134 4.3431 4.5174 4.6313 4.7662 5.1272 5.1716 6.3935 6.4167 6.9416 6.9651 6.9892 7.0273 9.8961 9.9025 12.2457 12.2610 13.1405 13.1523 14.2245 14.2803 k = 0.1000 0.1732-0.0000 ( 2573 PWs) bands (ev): -6.5952 -6.5942 -4.7559 -4.7538 1.6223 1.6286 3.3536 3.4486 3.6430 3.6718 3.8902 4.0162 4.1232 4.3282 4.3648 4.5196 4.7113 4.8215 5.2227 5.2631 6.4349 6.4588 6.9308 6.9800 6.9996 7.0320 9.8452 9.8505 12.2770 12.2918 13.0891 13.1008 14.2285 14.2763 k = 0.0944 0.1636-0.0000 ( 2579 PWs) bands (ev): -6.6296 -6.6287 -4.7740 -4.7720 1.5965 1.6020 3.3606 3.4483 3.6631 3.6886 3.9068 4.0296 4.1531 4.3386 4.3836 4.5181 4.7993 4.8890 5.3211 5.3586 6.4754 6.5000 6.9106 6.9604 7.0282 7.0558 9.7936 9.7977 12.3090 12.3240 13.0332 13.0454 14.2143 14.2541 k = 0.0889 0.1540-0.0000 ( 2575 PWs) bands (ev): -6.6623 -6.6614 -4.7915 -4.7896 1.5713 1.5761 3.3644 3.4444 3.6811 3.7042 3.9234 4.0393 4.1838 4.3473 4.3987 4.5149 4.8936 4.9668 5.4211 5.4564 6.5153 6.5407 6.8884 6.9358 7.0559 7.0812 9.7411 9.7442 12.3406 12.3566 12.9742 12.9873 14.1835 14.2167 k = 0.0833 0.1443-0.0000 ( 2585 PWs) bands (ev): -6.6931 -6.6923 -4.8083 -4.8065 1.5468 1.5510 3.3658 3.4381 3.6970 3.7178 3.9396 4.0466 4.2135 4.3550 4.4107 4.5109 4.9927 5.0528 5.5212 5.5547 6.5549 6.5810 6.8655 6.9100 7.0809 7.1048 9.6878 9.6898 12.3702 12.3882 12.9133 12.9280 14.1398 14.1679 k = 0.0778 0.1347-0.0000 ( 2589 PWs) bands (ev): -6.7221 -6.7214 -4.8243 -4.8225 1.5233 1.5269 3.3655 3.4305 3.7111 3.7293 3.9553 4.0525 4.2416 4.3621 4.4208 4.5066 5.0955 5.1452 5.6202 5.6521 6.5946 6.6212 6.8423 6.8837 7.1030 7.1257 9.6336 9.6346 12.3956 12.4165 12.8528 12.8695 14.0872 14.1123 k = 0.0722 0.1251-0.0000 ( 2583 PWs) bands (ev): -6.7493 -6.7486 -4.8394 -4.8377 1.5008 1.5039 3.3641 3.4222 3.7234 3.7389 3.9705 4.0574 4.2675 4.3685 4.4296 4.5023 5.2009 5.2424 5.7167 5.7471 6.6348 6.6619 6.8191 6.8572 7.1220 7.1437 9.5784 9.5789 12.4135 12.4382 12.7959 12.8150 14.0296 14.0535 k = 0.0667 0.1155-0.0000 ( 2579 PWs) bands (ev): -6.7746 -6.7739 -4.8535 -4.8520 1.4795 1.4821 3.3619 3.4136 3.7340 3.7469 3.9850 4.0618 4.2911 4.3745 4.4373 4.4982 5.3080 5.3428 5.8094 5.8381 6.6758 6.7034 6.7960 6.8307 7.1377 7.1585 9.5220 9.5232 12.4197 12.4476 12.7479 12.7689 13.9699 13.9947 k = 0.0611 0.1058-0.0000 ( 2575 PWs) bands (ev): -6.7979 -6.7973 -4.8667 -4.8653 1.4595 1.4617 3.3591 3.4049 3.7431 3.7534 3.9987 4.0658 4.3124 4.3800 4.4443 4.4943 5.4156 5.4451 5.8969 5.9239 6.7180 6.7460 6.7733 6.8045 7.1502 7.1701 9.4651 9.4672 12.4093 12.4383 12.7152 12.7357 13.9096 13.9381 k = 0.0556 0.0962-0.0000 ( 2573 PWs) bands (ev): -6.8193 -6.8187 -4.8789 -4.8777 1.4409 1.4428 3.3561 3.3965 3.7506 3.7586 4.0115 4.0696 4.3315 4.3852 4.4507 4.4908 5.5230 5.5481 5.9779 6.0029 6.7477 6.7608 6.7820 6.7906 7.1596 7.1785 9.4082 9.4110 12.3813 12.4077 12.7004 12.7170 13.8502 13.8850 k = 0.0500 0.0866-0.0000 ( 2571 PWs) bands (ev): -6.8387 -6.8382 -4.8901 -4.8889 1.4238 1.4254 3.3531 3.3884 3.7569 3.7629 4.0234 4.0731 4.3485 4.3899 4.4565 4.4878 5.6291 5.6506 6.0513 6.0740 6.7263 6.7483 6.8131 6.8363 7.1659 7.1838 9.3517 9.3551 12.3394 12.3615 12.6980 12.7092 13.7941 13.8311 k = 0.0444 0.0770-0.0000 ( 2571 PWs) bands (ev): -6.8561 -6.8557 -4.9002 -4.8991 1.4084 1.4097 3.3502 3.3807 3.7620 3.7663 4.0344 4.0763 4.3633 4.3943 4.4617 4.4851 5.7331 5.7517 6.1162 6.1363 6.7030 6.7218 6.8610 6.8835 7.1694 7.1862 9.2964 9.3002 12.2898 12.3079 12.7005 12.7068 13.7444 13.7779 k = 0.0389 0.0674-0.0000 ( 2575 PWs) bands (ev): -6.8715 -6.8711 -4.9091 -4.9082 1.3945 1.3956 3.3475 3.3736 3.7660 3.7689 4.0442 4.0792 4.3762 4.3984 4.4663 4.4830 5.8340 5.8501 6.1722 6.1895 6.6790 6.6942 6.9106 6.9312 7.1705 7.1860 9.2429 9.2470 12.2381 12.2526 12.7028 12.7055 13.7031 13.7336 k = 0.0333 0.0577-0.0000 ( 2581 PWs) bands (ev): -6.8849 -6.8846 -4.9169 -4.9161 1.3825 1.3833 3.3452 3.3671 3.7692 3.7710 4.0531 4.0817 4.3870 4.4021 4.4702 4.4814 5.9309 5.9449 6.2192 6.2337 6.6538 6.6653 6.9598 6.9780 7.1699 7.1837 9.1925 9.1966 12.1880 12.1996 12.7028 12.7031 13.6709 13.6981 k = 0.0278 0.0481-0.0000 ( 2581 PWs) bands (ev): -6.8963 -6.8960 -4.9236 -4.9229 1.3721 1.3728 3.3433 3.3613 3.7716 3.7727 4.0609 4.0838 4.3958 4.4054 4.4735 4.4803 6.0227 6.0350 6.2576 6.2693 6.6268 6.6349 7.0064 7.0218 7.1685 7.1802 9.1462 9.1502 12.1422 12.1513 12.6987 12.7001 13.6472 13.6705 k = 0.0222 0.0385-0.0000 ( 2577 PWs) bands (ev): -6.9055 -6.9053 -4.9290 -4.9285 1.3637 1.3642 3.3420 3.3562 3.7734 3.7739 4.0676 4.0853 4.4028 4.4083 4.4761 4.4798 6.1085 6.1192 6.2880 6.2970 6.5974 6.6024 7.0478 7.0601 7.1676 7.1766 9.1055 9.1091 12.1025 12.1095 12.6932 12.6952 13.6306 13.6495 k = 0.0167 0.0289-0.0000 ( 2581 PWs) bands (ev): -6.9128 -6.9126 -4.9332 -4.9328 1.3570 1.3574 3.3413 3.3518 3.7746 3.7749 4.0732 4.0861 4.4079 4.4107 4.4780 4.4796 6.1867 6.1960 6.3113 6.3178 6.5652 6.5675 7.0808 7.0896 7.1690 7.1746 9.0719 9.0748 12.0705 12.0756 12.6873 12.6893 13.6197 13.6337 k = 0.0111 0.0192-0.0000 ( 2581 PWs) bands (ev): -6.9179 -6.9178 -4.9363 -4.9360 1.3523 1.3525 3.3412 3.3482 3.7755 3.7755 4.0778 4.0862 4.4113 4.4125 4.4793 4.4797 6.2549 6.2627 6.3286 6.3328 6.5304 6.5311 7.1026 7.1079 7.1739 7.1760 9.0468 9.0489 12.0471 12.0504 12.6822 12.6838 13.6132 13.6222 k = 0.0056 0.0096-0.0000 ( 2589 PWs) bands (ev): -6.9210 -6.9209 -4.9381 -4.9379 1.3495 1.3496 3.3419 3.3453 3.7759 3.7759 4.0813 4.0855 4.4133 4.4137 4.4799 4.4800 6.3056 6.3105 6.3437 6.3453 6.4962 6.4973 7.1134 7.1159 7.1797 7.1800 9.0314 9.0325 12.0331 12.0348 12.6790 12.6798 13.6102 13.6146 k = 0.0000 0.0000 0.0000 ( 2589 PWs) bands (ev): -6.9220 -6.9220 -4.9386 -4.9386 1.3486 1.3486 3.3432 3.3432 3.7760 3.7760 4.0838 4.0838 4.4140 4.4140 4.4801 4.4801 6.3239 6.3239 6.3556 6.3556 6.4796 6.4796 7.1172 7.1172 7.1822 7.1822 9.0266 9.0266 12.0289 12.0289 12.6781 12.6781 13.6106 13.6106 k = 0.0000 0.0000 0.0000 ( 2589 PWs) bands (ev): -6.9220 -6.9220 -4.9386 -4.9386 1.3486 1.3486 3.3432 3.3432 3.7760 3.7760 4.0838 4.0838 4.4140 4.4140 4.4801 4.4801 6.3239 6.3239 6.3556 6.3556 6.4796 6.4796 7.1172 7.1172 7.1822 7.1822 9.0266 9.0266 12.0289 12.0289 12.6781 12.6781 13.6106 13.6106 k = 0.0000 0.0000 0.0111 ( 2589 PWs) bands (ev): -6.9217 -6.9217 -4.9394 -4.9394 1.3510 1.3510 3.3440 3.3440 3.7757 3.7763 4.0837 4.0837 4.4140 4.4140 4.4792 4.4807 6.3246 6.3246 6.3550 6.3577 6.4687 6.4687 7.1166 7.1166 7.1807 7.1826 9.0377 9.0377 12.0277 12.0277 12.6772 12.6772 13.6091 13.6091 k = 0.0000 0.0000 0.0222 ( 2589 PWs) bands (ev): -6.9208 -6.9208 -4.9417 -4.9417 1.3582 1.3582 3.3463 3.3463 3.7753 3.7766 4.0833 4.0833 4.4139 4.4139 4.4780 4.4809 6.3268 6.3268 6.3561 6.3615 6.4367 6.4367 7.1150 7.1150 7.1781 7.1820 9.0704 9.0704 12.0240 12.0240 12.6745 12.6745 13.6047 13.6047 k = 0.0000 0.0000 0.0334 ( 2590 PWs) bands (ev): -6.9193 -6.9193 -4.9455 -4.9455 1.3701 1.3701 3.3501 3.3501 3.7749 3.7768 4.0827 4.0827 4.4138 4.4138 4.4765 4.4809 6.3305 6.3305 6.3588 6.3667 6.3853 6.3853 7.1123 7.1123 7.1745 7.1802 9.1230 9.1230 12.0180 12.0180 12.6699 12.6699 13.5973 13.5973 k = 0.0000 0.0000 0.0445 ( 2578 PWs) bands (ev): -6.9171 -6.9171 -4.9507 -4.9507 1.3865 1.3865 3.3556 3.3556 3.7745 3.7770 4.0818 4.0818 4.4136 4.4136 4.4749 4.4806 6.3160 6.3160 6.3363 6.3363 6.3630 6.3735 7.1086 7.1086 7.1698 7.1774 9.1931 9.1931 12.0097 12.0097 12.6632 12.6632 13.5873 13.5873 k = 0.0000 0.0000 0.0556 ( 2590 PWs) bands (ev): -6.9145 -6.9145 -4.9573 -4.9573 1.4072 1.4072 3.3628 3.3628 3.7740 3.7771 4.0806 4.0806 4.4134 4.4134 4.4729 4.4798 6.2335 6.2335 6.3424 6.3424 6.3688 6.3817 7.1039 7.1039 7.1641 7.1735 9.2779 9.2779 11.9993 11.9993 12.6542 12.6542 13.5748 13.5748 k = 0.0000 0.0000 0.0667 ( 2590 PWs) bands (ev): -6.9114 -6.9114 -4.9651 -4.9651 1.4319 1.4319 3.3718 3.3718 3.7736 3.7771 4.0793 4.0793 4.4131 4.4131 4.4708 4.4788 6.1391 6.1391 6.3502 6.3502 6.3760 6.3911 7.0981 7.0981 7.1576 7.1686 9.3748 9.3748 11.9871 11.9871 12.6427 12.6427 13.5601 13.5601 k = 0.0000 0.0000 0.0779 ( 2590 PWs) bands (ev): -6.9077 -6.9077 -4.9739 -4.9739 1.4604 1.4604 3.3828 3.3828 3.7731 3.7771 4.0778 4.0778 4.4127 4.4127 4.4686 4.4775 6.0356 6.0356 6.3592 6.3592 6.3846 6.4017 7.0915 7.0915 7.1501 7.1628 9.4812 9.4812 11.9732 11.9732 12.6284 12.6284 13.5435 13.5435 k = 0.0000 0.0000 0.0890 ( 2590 PWs) bands (ev): -6.9037 -6.9037 -4.9836 -4.9836 1.4921 1.4921 3.3960 3.3960 3.7727 3.7770 4.0761 4.0761 4.4122 4.4122 4.4663 4.4760 5.9251 5.9251 6.3693 6.3693 6.3944 6.4134 7.0840 7.0840 7.1419 7.1560 9.5949 9.5949 11.9579 11.9579 12.6111 12.6111 13.5255 13.5255 k = 0.0000 0.0000 0.1001 ( 2590 PWs) bands (ev): -6.8994 -6.8994 -4.9940 -4.9940 1.5266 1.5266 3.4115 3.4115 3.7723 3.7769 4.0742 4.0742 4.4117 4.4117 4.4640 4.4742 5.8097 5.8097 6.3804 6.3804 6.4054 6.4260 7.0757 7.0757 7.1329 7.1483 9.7140 9.7140 11.9414 11.9414 12.5905 12.5905 13.5064 13.5064 k = 0.0000 0.0000 0.1112 ( 2560 PWs) bands (ev): -6.8948 -6.8948 -5.0050 -5.0050 1.5633 1.5633 3.4298 3.4298 3.7719 3.7768 4.0723 4.0723 4.4111 4.4111 4.4618 4.4724 5.6910 5.6910 6.3923 6.3923 6.4174 6.4393 7.0667 7.0667 7.1233 7.1399 9.8369 9.8369 11.9237 11.9237 12.5667 12.5667 13.4865 13.4865 k = 0.0000 0.0000 0.1224 ( 2566 PWs) bands (ev): -6.8901 -6.8901 -5.0163 -5.0163 1.6017 1.6017 3.4508 3.4508 3.7716 3.7765 4.0702 4.0702 4.4102 4.4102 4.4596 4.4704 5.5703 5.5703 6.4049 6.4049 6.4303 6.4531 7.0571 7.0571 7.1133 7.1308 9.9623 9.9623 11.9049 11.9049 12.5394 12.5394 13.4663 13.4663 k = 0.0000 0.0000 0.1335 ( 2566 PWs) bands (ev): -6.8852 -6.8852 -5.0277 -5.0277 1.6410 1.6410 3.4750 3.4750 3.7713 3.7762 4.0679 4.0679 4.4092 4.4092 4.4574 4.4682 5.4490 5.4490 6.4180 6.4180 6.4438 6.4673 7.0471 7.0471 7.1028 7.1210 10.0888 10.0888 11.8852 11.8852 12.5088 12.5088 13.4462 13.4462 k = 0.0000 0.0000 0.1446 ( 2566 PWs) bands (ev): -6.8804 -6.8804 -5.0390 -5.0390 1.6806 1.6806 3.5027 3.5027 3.7710 3.7758 4.0655 4.0655 4.4078 4.4078 4.4554 4.4659 5.3283 5.3283 6.4314 6.4314 6.4577 6.4815 7.0367 7.0367 7.0922 7.1108 10.2155 10.2155 11.8643 11.8643 12.4750 12.4750 13.4265 13.4265 k = 0.0000 0.0000 0.1557 ( 2566 PWs) bands (ev): -6.8756 -6.8756 -5.0500 -5.0500 1.7197 1.7197 3.5341 3.5341 3.7708 3.7754 4.0630 4.0630 4.4059 4.4059 4.4536 4.4637 5.2093 5.2093 6.4448 6.4448 6.4720 6.4956 7.0261 7.0261 7.0816 7.1003 10.3413 10.3413 11.8422 11.8422 12.4386 12.4386 13.4076 13.4076 k = 0.0000 0.0000 0.1669 ( 2566 PWs) bands (ev): -6.8711 -6.8711 -5.0605 -5.0605 1.7575 1.7575 3.5695 3.5695 3.7706 3.7750 4.0603 4.0603 4.4034 4.4034 4.4519 4.4614 5.0932 5.0932 6.4581 6.4581 6.4862 6.5092 7.0156 7.0156 7.0713 7.0897 10.4652 10.4652 11.8184 11.8184 12.4001 12.4001 13.3897 13.3897 k = 0.0000 0.0000 0.1780 ( 2554 PWs) bands (ev): -6.8668 -6.8668 -5.0703 -5.0703 1.7932 1.7932 3.6090 3.6090 3.7706 3.7746 4.0572 4.0572 4.3998 4.3998 4.4506 4.4593 4.9816 4.9816 6.4709 6.4709 6.5001 6.5221 7.0054 7.0054 7.0614 7.0791 10.5862 10.5862 11.7924 11.7924 12.3605 12.3605 13.3733 13.3733 k = 0.0000 0.0000 0.1891 ( 2542 PWs) bands (ev): -6.8628 -6.8628 -5.0792 -5.0792 1.8261 1.8261 3.6527 3.6527 3.7706 3.7742 4.0537 4.0537 4.3947 4.3947 4.4495 4.4573 4.8762 4.8762 6.4829 6.4829 6.5135 6.5339 6.9956 6.9956 7.0522 7.0688 10.7032 10.7032 11.7637 11.7637 12.3212 12.3212 13.3585 13.3585 k = 0.0000 0.0000 0.2002 ( 2554 PWs) bands (ev): -6.8593 -6.8593 -5.0871 -5.0871 1.8553 1.8553 3.7002 3.7002 3.7706 3.7737 4.0491 4.0491 4.3869 4.3869 4.4486 4.4552 4.7795 4.7795 6.4939 6.4939 6.5261 6.5442 6.9867 6.9867 7.0441 7.0590 10.8148 10.8148 11.7315 11.7315 12.2836 12.2836 13.3455 13.3455 k = 0.0000 0.0000 0.2114 ( 2548 PWs) bands (ev): -6.8564 -6.8564 -5.0937 -5.0937 1.8802 1.8802 3.7511 3.7511 3.7707 3.7733 4.0429 4.0429 4.3752 4.3752 4.4480 4.4535 4.6951 4.6951 6.5035 6.5035 6.5374 6.5528 6.9788 6.9788 7.0374 7.0501 10.9192 10.9192 11.6958 11.6958 12.2497 12.2497 13.3347 13.3347 k = 0.0000 0.0000 0.2225 ( 2548 PWs) bands (ev): -6.8540 -6.8540 -5.0990 -5.0990 1.9002 1.9002 3.7708 3.7728 3.8041 3.8041 4.0338 4.0338 4.3581 4.3581 4.4477 4.4519 4.6277 4.6277 6.5114 6.5114 6.5472 6.5593 6.9722 6.9722 7.0322 7.0423 11.0135 11.0135 11.6571 11.6571 12.2212 12.2212 13.3261 13.3261 k = 0.0000 0.0000 0.2336 ( 2560 PWs) bands (ev): -6.8523 -6.8523 -5.1029 -5.1029 1.9148 1.9148 3.7710 3.7723 3.8567 3.8567 4.0199 4.0199 4.3366 4.3366 4.4476 4.4504 4.5807 4.5807 6.5173 6.5173 6.5552 6.5635 6.9673 6.9673 7.0289 7.0359 11.0931 11.0931 11.6186 11.6186 12.1997 12.1997 13.3199 13.3199 k = 0.0000 0.0000 0.2447 ( 2560 PWs) bands (ev): -6.8512 -6.8512 -5.1053 -5.1053 1.9238 1.9238 3.7713 3.7719 3.9043 3.9043 3.9999 3.9999 4.3172 4.3172 4.4479 4.4493 4.5546 4.5546 6.5210 6.5210 6.5610 6.5652 6.9643 6.9643 7.0276 7.0312 11.1494 11.1494 11.5874 11.5874 12.1863 12.1863 13.3161 13.3161 k = 0.0000 0.0000 0.2558 ( 2572 PWs) bands (ev): -6.8509 -6.8509 -5.1060 -5.1060 1.9268 1.9268 3.7715 3.7715 3.9304 3.9304 3.9840 3.9840 4.3091 4.3091 4.4484 4.4484 4.5464 4.5464 6.5222 6.5222 6.5644 6.5644 6.9633 6.9633 7.0284 7.0284 11.1705 11.1705 11.5748 11.5748 12.1818 12.1818 13.3148 13.3148 k = 0.0000 0.0000 0.2558 ( 2572 PWs) bands (ev): -6.8509 -6.8509 -5.1060 -5.1060 1.9268 1.9268 3.7715 3.7715 3.9304 3.9304 3.9840 3.9840 4.3091 4.3091 4.4484 4.4484 4.5464 4.5464 6.5222 6.5222 6.5644 6.5644 6.9633 6.9633 7.0284 7.0284 11.1705 11.1705 11.5748 11.5748 12.1818 12.1818 13.3148 13.3148 k = 0.0096 0.0056 0.2558 ( 2560 PWs) bands (ev): -6.8499 -6.8498 -5.1054 -5.1053 1.9262 1.9281 3.7713 3.7713 3.9205 3.9376 3.9837 3.9870 4.3072 4.3107 4.4483 4.4484 4.5426 4.5506 6.5165 6.5190 6.5598 6.5602 6.9610 6.9616 7.0262 7.0264 11.1729 11.1737 11.5763 11.5796 12.1870 12.1873 13.3119 13.3168 k = 0.0192 0.0111 0.2558 ( 2562 PWs) bands (ev): -6.8469 -6.8467 -5.1033 -5.1033 1.9264 1.9301 3.7703 3.7705 3.9094 3.9404 3.9877 3.9910 4.3050 4.3115 4.4478 4.4482 4.5390 4.5550 6.4999 6.5070 6.5467 6.5495 6.9532 6.9553 7.0206 7.0217 11.1806 11.1820 11.5841 11.5908 12.2026 12.2031 13.3056 13.3163 k = 0.0288 0.0167 0.2558 ( 2558 PWs) bands (ev): -6.8418 -6.8415 -5.0999 -5.0998 1.9272 1.9327 3.7685 3.7692 3.8979 3.9390 3.9953 3.9958 4.3028 4.3114 4.4468 4.4483 4.5359 4.5597 6.4705 6.4845 6.5277 6.5351 6.9369 6.9415 7.0143 7.0174 11.1919 11.1939 11.5992 11.6092 12.2280 12.2286 13.2931 13.3093 k = 0.0385 0.0222 0.2558 ( 2562 PWs) bands (ev): -6.8347 -6.8343 -5.0952 -5.0950 1.9287 1.9361 3.7656 3.7673 3.8863 3.9349 3.9991 4.0066 4.3006 4.3103 4.4451 4.4487 4.5332 4.5647 6.4285 6.4495 6.5064 6.5181 6.9102 6.9174 7.0101 7.0151 11.2050 11.2073 11.6225 11.6358 12.2620 12.2624 13.2753 13.2958 k = 0.0481 0.0278 0.2558 ( 2558 PWs) bands (ev): -6.8256 -6.8250 -5.0891 -5.0889 1.9309 1.9401 3.7614 3.7646 3.8750 3.9294 4.0022 4.0185 4.2989 4.3082 4.4429 4.4496 4.5310 4.5700 6.3756 6.4028 6.4836 6.4984 6.8733 6.8825 7.0083 7.0148 11.2173 11.2197 11.6551 11.6714 12.3026 12.3030 13.2555 13.2793 k = 0.0577 0.0333 0.2558 ( 2562 PWs) bands (ev): -6.8144 -6.8138 -5.0816 -5.0814 1.9337 1.9447 3.7555 3.7609 3.8643 3.9231 4.0039 4.0308 4.2976 4.3049 4.4399 4.4512 4.5294 4.5754 6.3138 6.3467 6.4589 6.4762 6.8274 6.8382 7.0080 7.0152 11.2271 11.2288 11.6972 11.7161 12.3467 12.3484 13.2378 13.2642 k = 0.0673 0.0389 0.2558 ( 2562 PWs) bands (ev): -6.8013 -6.8005 -5.0729 -5.0727 1.9369 1.9499 3.7475 3.7559 3.8542 3.9166 4.0039 4.0429 4.2972 4.3008 4.4364 4.4535 4.5284 4.5813 6.2448 6.2834 6.4323 6.4515 6.7737 6.7857 7.0079 7.0156 11.2328 11.2333 11.7475 11.7685 12.3917 12.3954 13.2268 13.2549 k = 0.0769 0.0444 0.2558 ( 2560 PWs) bands (ev): -6.7861 -6.7853 -5.0629 -5.0626 1.9407 1.9555 3.7370 3.7490 3.8452 3.9099 4.0015 4.0544 4.2959 4.2976 4.4323 4.4566 4.5282 4.5875 6.1703 6.2148 6.4038 6.4246 6.7132 6.7262 7.0076 7.0155 11.2327 11.2338 11.8033 11.8257 12.4346 12.4412 13.2280 13.2566 k = 0.0865 0.0500 0.2558 ( 2562 PWs) bands (ev): -6.7690 -6.7680 -5.0516 -5.0513 1.9449 1.9615 3.7234 3.7398 3.8374 3.9033 3.9962 4.0647 4.2906 4.2992 4.4276 4.4605 4.5289 4.5941 6.0919 6.1427 6.3738 6.3958 6.6468 6.6608 7.0064 7.0143 11.2271 11.2303 11.8599 11.8827 12.4741 12.4841 13.2462 13.2741 k = 0.0962 0.0555 0.2558 ( 2566 PWs) bands (ev): -6.7499 -6.7488 -5.0391 -5.0388 1.9493 1.9679 3.7064 3.7278 3.8309 3.8967 3.9875 4.0734 4.2852 4.3018 4.4228 4.4652 4.5307 4.6011 6.0113 6.0687 6.3424 6.3654 6.5757 6.5906 7.0041 7.0118 11.2170 11.2223 11.9107 11.9324 12.5124 12.5254 13.2843 13.3105 k = 0.1058 0.0611 0.2558 ( 2580 PWs) bands (ev): -6.7288 -6.7277 -5.0254 -5.0251 1.9540 1.9744 3.6854 3.7125 3.8255 3.8901 3.9750 4.0801 4.2799 4.3054 4.4177 4.4707 4.5337 4.6088 5.9299 5.9944 6.3100 6.3333 6.5007 6.5167 7.0005 7.0079 11.2027 11.2103 11.9480 11.9664 12.5561 12.5702 13.3423 13.3663 k = 0.1154 0.0666 0.2558 ( 2580 PWs) bands (ev): -6.7059 -6.7046 -5.0106 -5.0103 1.9587 1.9810 3.6601 3.6936 3.8210 3.8834 3.9589 4.0845 4.2748 4.3100 4.4129 4.4770 4.5384 4.6172 5.8491 5.9212 6.2767 6.2996 6.4229 6.4406 6.9954 7.0025 11.1847 11.1947 11.9649 11.9776 12.6124 12.6252 13.4174 13.4393 k = 0.1250 0.0722 0.2558 ( 2576 PWs) bands (ev): -6.6810 -6.6796 -4.9947 -4.9944 1.9634 1.9876 3.6300 3.6702 3.8171 3.8767 3.9396 4.0862 4.2699 4.3149 4.4086 4.4840 4.5451 4.6264 5.7702 5.8502 6.2428 6.2635 6.3433 6.3642 6.9888 6.9954 11.1633 11.1757 11.9584 11.9640 12.6849 12.6945 13.5054 13.5257 k = 0.1346 0.0777 0.2558 ( 2572 PWs) bands (ev): -6.6543 -6.6528 -4.9777 -4.9774 1.9679 1.9939 3.5948 3.6417 3.8131 3.8695 3.9181 4.0852 4.2647 4.3194 4.4051 4.4917 4.5541 4.6366 5.6943 5.7824 6.2083 6.2217 6.2632 6.2919 6.9806 6.9868 11.1390 11.1537 11.9288 11.9304 12.7719 12.7777 13.6020 13.6211 k = 0.1442 0.0833 0.2558 ( 2572 PWs) bands (ev): -6.6257 -6.6242 -4.9598 -4.9594 1.9720 1.9999 3.5541 3.6070 3.8085 3.8620 3.8959 4.0815 4.2591 4.3229 4.4028 4.5001 4.5657 4.6476 5.6223 5.7186 6.1666 6.1712 6.1861 6.2328 6.9709 6.9765 11.1119 11.1288 11.8773 11.8852 12.8688 12.8712 13.7033 13.7216 k = 0.1538 0.0888 0.2558 ( 2576 PWs) bands (ev): -6.5954 -6.5937 -4.9409 -4.9405 1.9755 2.0052 3.5077 3.5652 3.8025 3.8539 3.8749 4.0752 4.2526 4.3245 4.4019 4.5090 4.5801 4.6596 5.5550 5.6592 6.0974 6.1030 6.1416 6.1888 6.9597 6.9647 11.0821 11.1012 11.8143 11.8276 12.9704 12.9708 13.8057 13.8236 k = 0.1635 0.0944 0.2558 ( 2576 PWs) bands (ev): -6.5633 -6.5615 -4.9212 -4.9208 1.9783 2.0097 3.4556 3.5157 3.7939 3.8451 3.8570 4.0665 4.2449 4.3236 4.4028 4.5185 4.5972 4.6724 5.4929 5.6043 6.0239 6.0282 6.1070 6.1515 6.9470 6.9515 11.0499 11.0711 11.7434 11.7613 13.0707 13.0734 13.9064 13.9242 k = 0.1731 0.0999 0.2558 ( 2580 PWs) bands (ev): -6.5294 -6.5276 -4.9006 -4.9002 1.9799 2.0130 3.3979 3.4585 3.7820 3.8356 3.8434 4.0558 4.2358 4.3199 4.4053 4.5283 4.6168 4.6858 5.4362 5.5537 5.9515 5.9577 6.0730 6.1167 6.9329 6.9368 11.0153 11.0385 11.6675 11.6892 13.1678 13.1721 14.0036 14.0211 k = 0.1827 0.1055 0.2558 ( 2578 PWs) bands (ev): -6.4940 -6.4920 -4.8794 -4.8790 1.9802 2.0150 3.3349 3.3940 3.7676 3.8253 3.8338 4.0433 4.2250 4.3132 4.4094 4.5384 4.6384 4.6993 5.3849 5.5071 5.8830 5.8932 6.0396 6.0833 6.9175 6.9208 10.9786 11.0035 11.5885 11.6134 13.2576 13.2628 14.0965 14.1134 k = 0.1923 0.1110 0.2558 ( 2570 PWs) bands (ev): -6.4568 -6.4548 -4.8575 -4.8571 1.9788 2.0151 3.2671 3.3234 3.7519 3.8144 3.8266 4.0294 4.2125 4.3035 4.4150 4.5487 4.6613 4.7122 5.3389 5.4640 5.8201 5.8366 6.0068 6.0510 6.9009 6.9036 10.9396 10.9662 11.5080 11.5356 13.3364 13.3419 14.1852 14.2008 k = 0.2019 0.1166 0.2558 ( 2578 PWs) bands (ev): -6.4182 -6.4161 -4.8350 -4.8346 1.9752 2.0130 3.1953 3.2479 3.7358 3.8027 3.8205 4.0144 4.1982 4.2907 4.4216 4.5590 4.6844 4.7235 5.2979 5.4242 5.7645 5.7891 5.9746 6.0195 6.8832 6.8854 10.8985 10.9265 11.4271 11.4569 13.4013 13.4062 14.2699 14.2833 k = 0.2115 0.1221 0.2558 ( 2574 PWs) bands (ev): -6.3780 -6.3758 -4.8121 -4.8118 1.9690 2.0080 3.1204 3.1688 3.7200 3.7903 3.8146 3.9985 4.1821 4.2745 4.4294 4.5692 4.7067 4.7323 5.2621 5.3883 5.7174 5.7516 5.9431 5.9889 6.8646 6.8661 10.8552 10.8844 11.3469 11.3785 13.4504 13.4543 14.3492 14.3594 k = 0.2212 0.1277 0.2558 ( 2572 PWs) bands (ev): -6.3363 -6.3341 -4.7889 -4.7885 1.9596 1.9997 3.0436 3.0877 3.7045 3.7773 3.8085 3.9820 4.1641 4.2550 4.4380 4.5790 4.7269 4.7374 5.2319 5.3574 5.6797 5.7245 5.9125 5.9593 6.8451 6.8461 10.8098 10.8396 11.2683 11.3011 13.4838 13.4862 14.4191 14.4250 k = 0.2308 0.1332 0.2558 ( 2576 PWs) bands (ev): -6.2933 -6.2910 -4.7654 -4.7651 1.9464 1.9873 2.9662 3.0062 3.6895 3.7637 3.8016 3.9650 4.1444 4.2319 4.4472 4.5881 4.7380 4.7435 5.2082 5.3331 5.6520 5.7071 5.8827 5.9307 6.8249 6.8253 10.7621 10.7920 11.1923 11.2258 13.5024 13.5031 14.4723 14.4726 k = 0.2404 0.1388 0.2558 ( 2572 PWs) bands (ev): -6.2490 -6.2466 -4.7418 -4.7415 1.9286 1.9700 2.8895 2.9257 3.6748 3.7496 3.7938 3.9477 4.1230 4.2053 4.4570 4.5958 4.7340 4.7553 5.1922 5.3168 5.6342 5.6987 5.8540 5.9033 6.8039 6.8041 10.7120 10.7415 11.1196 11.1530 13.5071 13.5084 14.4924 14.4990 k = 0.2500 0.1443 0.2558 ( 2572 PWs) bands (ev): -6.2035 -6.2011 -4.7182 -4.7179 1.9056 1.9470 2.8149 2.8479 3.6605 3.7350 3.7847 3.9299 4.1001 4.1753 4.4668 4.6008 4.7268 4.7615 5.1848 5.3092 5.6258 5.6984 5.8262 5.8771 6.7821 6.7828 10.6596 10.6877 11.0509 11.0836 13.5006 13.5038 14.4767 14.4912 k = 0.2596 0.1499 0.2558 ( 2578 PWs) bands (ev): -6.1569 -6.1544 -4.6947 -4.6944 1.8764 1.9175 2.7437 2.7741 3.6464 3.7200 3.7740 3.9118 4.0760 4.1421 4.4765 4.6012 4.7191 4.7623 5.1861 5.3101 5.6262 5.7052 5.7995 5.8523 6.7599 6.7612 10.6047 10.6307 10.9869 11.0180 13.4856 13.4908 14.4247 14.4468 k = 0.2692 0.1554 0.2558 ( 2578 PWs) bands (ev): -6.1092 -6.1066 -4.6715 -4.6712 1.8407 1.8808 2.6770 2.7055 3.6325 3.7045 3.7616 3.8932 4.0509 4.1065 4.4858 4.5951 4.7146 4.7592 5.1953 5.3183 5.6342 5.7181 5.7742 5.8293 6.7375 6.7393 10.5475 10.5707 10.9278 10.9566 13.4637 13.4710 14.3420 14.3709 k = 0.2788 0.1610 0.2558 ( 2582 PWs) bands (ev): -6.0606 -6.0580 -4.6486 -4.6484 1.7980 1.8367 2.6158 2.6429 3.6188 3.6885 3.7472 3.8739 4.0254 4.0690 4.4941 4.5822 4.7152 4.7537 5.2108 5.3325 5.6485 5.7343 5.7524 5.8087 6.7150 6.7172 10.4881 10.5080 10.8737 10.8997 13.4363 13.4458 14.2368 14.2716 k = 0.2885 0.1665 0.2558 ( 2582 PWs) bands (ev): -6.0112 -6.0086 -4.6263 -4.6261 1.7484 1.7852 2.5603 2.5867 3.6052 3.6722 3.7307 3.8538 4.0001 4.0310 4.5012 4.5645 4.7205 4.7478 5.2309 5.3511 5.6667 5.7238 5.7635 5.7920 6.6924 6.6951 10.4270 10.4431 10.8245 10.8475 13.4044 13.4163 14.1168 14.1566 k = 0.2981 0.1721 0.2558 ( 2582 PWs) bands (ev): -5.9612 -5.9584 -4.6046 -4.6045 1.6925 1.7270 2.5106 2.5367 3.5916 3.6553 3.7119 3.8324 3.9756 3.9937 4.5067 4.5446 4.7291 4.7431 5.2541 5.3728 5.6842 5.7024 5.7830 5.7912 6.6700 6.6732 10.3644 10.3769 10.7798 10.7998 13.3684 13.3830 13.9876 14.0321 k = 0.3077 0.1776 0.2558 ( 2586 PWs) bands (ev): -5.9105 -5.9078 -4.5837 -4.5837 1.6311 1.6631 2.4662 2.4921 3.5779 3.6378 3.6912 3.8093 3.9524 3.9584 4.5102 4.5244 4.7397 4.7405 5.2793 5.3964 5.6818 5.6929 5.7892 5.8234 6.6478 6.6514 10.3011 10.3099 10.7394 10.7566 13.3283 13.3460 13.8538 13.9028 k = 0.3173 0.1832 0.2558 ( 2586 PWs) bands (ev): -5.8595 -5.8567 -4.5638 -4.5638 1.5655 1.5949 2.4264 2.4522 3.5637 3.6197 3.6690 3.7843 3.9263 3.9309 4.5052 4.5117 4.7406 4.7514 5.3054 5.4210 5.6626 5.6895 5.8131 5.8591 6.6260 6.6299 10.2373 10.2428 10.7032 10.7179 13.2836 13.3047 13.7194 13.7728 k = 0.3269 0.1887 0.2558 ( 2584 PWs) bands (ev): -5.8083 -5.8055 -4.5451 -4.5450 1.4969 1.5238 2.3903 2.4159 3.5489 3.6006 3.6461 3.7577 3.8984 3.9112 4.4875 4.5113 4.7434 4.7638 5.3320 5.4458 5.6451 5.6796 5.8485 5.8977 6.6046 6.6088 10.1738 10.1762 10.6708 10.6834 13.2323 13.2568 13.5889 13.6465 k = 0.3365 0.1943 0.2558 ( 2584 PWs) bands (ev): -5.7569 -5.7541 -4.5276 -4.5275 1.4265 1.4510 2.3570 2.3822 3.5331 3.5806 3.6236 3.7302 3.8745 3.8934 4.4718 4.5092 4.7487 4.7765 5.3583 5.4698 5.6296 5.6678 5.8901 5.9387 6.5837 6.5882 10.1106 10.1108 10.6422 10.6531 13.1714 13.1975 13.4692 13.5290 k = 0.3462 0.1999 0.2558 ( 2584 PWs) bands (ev): -5.7058 -5.7030 -4.5115 -4.5113 1.3556 1.3778 2.3259 2.3506 3.5158 3.5595 3.6025 3.7031 3.8542 3.8773 4.4581 4.5056 4.7561 4.7894 5.3838 5.4918 5.6172 5.6564 5.9352 5.9815 6.5635 6.5682 10.0464 10.0490 10.6174 10.6269 13.0964 13.1190 13.3697 13.4263 k = 0.3558 0.2054 0.2558 ( 2584 PWs) bands (ev): -5.6549 -5.6521 -4.4969 -4.4966 1.2852 1.3053 2.2965 2.3203 3.4971 3.5373 3.5838 3.6774 3.8370 3.8627 4.4462 4.5011 4.7652 4.8020 5.4080 5.5097 5.6095 5.6465 5.9825 6.0255 6.5439 6.5488 9.9840 9.9886 10.5963 10.6049 13.0046 13.0178 13.2951 13.3426 k = 0.3654 0.2110 0.2558 ( 2592 PWs) bands (ev): -5.6047 -5.6019 -4.4838 -4.4835 1.2162 1.2344 2.2683 2.2910 3.4771 3.5144 3.5677 3.6538 3.8221 3.8494 4.4362 4.4958 4.7755 4.8144 5.4301 5.5208 5.6092 5.6389 6.0308 6.0702 6.5252 6.5303 9.9238 9.9301 10.5790 10.5870 12.8980 12.9007 13.2397 13.2766 k = 0.3750 0.2165 0.2558 ( 2596 PWs) bands (ev): -5.5552 -5.5525 -4.4725 -4.4720 1.1494 1.1657 2.2411 2.2626 3.4566 3.4912 3.5541 3.6326 3.8093 3.8373 4.4279 4.4900 4.7865 4.8263 5.4492 5.5234 5.6177 5.6345 6.0793 6.1150 6.5074 6.5126 9.8661 9.8737 10.5655 10.5731 12.7766 12.7824 13.1958 13.2240 k = 0.3846 0.2221 0.2558 ( 2600 PWs) bands (ev): -5.5069 -5.5043 -4.4628 -4.4623 1.0854 1.1001 2.2149 2.2350 3.4363 3.4682 3.5427 3.6138 3.7981 3.8262 4.4211 4.4839 4.7979 4.8377 5.4645 5.5198 5.6324 5.6341 6.1274 6.1592 6.4907 6.4959 9.8112 9.8198 10.5558 10.5633 12.6512 12.6630 13.1585 13.1803 k = 0.3942 0.2276 0.2558 ( 2596 PWs) bands (ev): -5.4600 -5.4574 -4.4549 -4.4544 1.0249 1.0380 2.1896 2.2082 3.4170 3.4461 3.5331 3.5971 3.7883 3.8160 4.4157 4.4777 4.8096 4.8484 5.4753 5.5133 5.6382 5.6499 6.1743 6.2025 6.4750 6.4803 9.7593 9.7688 10.5500 10.5576 12.5276 12.5435 13.1257 13.1428 k = 0.4038 0.2332 0.2558 ( 2596 PWs) bands (ev): -5.4149 -5.4124 -4.4488 -4.4482 0.9682 0.9798 2.1655 2.1825 3.3990 3.4253 3.5249 3.5822 3.7799 3.8066 4.4117 4.4715 4.8211 4.8584 5.4816 5.5059 5.6466 5.6679 6.2194 6.2441 6.4606 6.4659 9.7109 9.7208 10.5479 10.5557 12.4078 12.4264 13.0963 13.1100 k = 0.4135 0.2387 0.2558 ( 2596 PWs) bands (ev): -5.3719 -5.3695 -4.4443 -4.4436 0.9159 0.9262 2.1426 2.1579 3.3827 3.4061 3.5180 3.5689 3.7726 3.7979 4.4087 4.4652 4.8323 4.8675 5.4841 5.4986 5.6583 5.6855 6.2620 6.2834 6.4477 6.4529 9.6661 9.6762 10.5495 10.5575 12.2932 12.3134 13.0700 13.0811 k = 0.4231 0.2443 0.2558 ( 2596 PWs) bands (ev): -5.3314 -5.3292 -4.4413 -4.4407 0.8683 0.8772 2.1213 2.1349 3.3682 3.3888 3.5123 3.5571 3.7665 3.7900 4.4068 4.4591 4.8431 4.8756 5.4839 5.4917 5.6722 5.7018 6.3012 6.3196 6.4365 6.4416 9.6253 9.6352 10.5545 10.5627 12.1852 12.2060 13.0466 13.0555 k = 0.4327 0.2498 0.2558 ( 2592 PWs) bands (ev): -5.2940 -5.2919 -4.4398 -4.4391 0.8257 0.8334 2.1017 2.1136 3.3556 3.3735 3.5076 3.5465 3.7614 3.7828 4.4059 4.4532 4.8532 4.8826 5.4822 5.4855 5.6869 5.7166 6.3360 6.3515 6.4279 6.4327 9.5886 9.5981 10.5624 10.5709 12.0848 12.1055 13.0258 13.0330 k = 0.4423 0.2554 0.2558 ( 2590 PWs) bands (ev): -5.2600 -5.2581 -4.4393 -4.4387 0.7883 0.7948 2.0842 2.0944 3.3450 3.3601 3.5040 3.5371 3.7573 3.7763 4.4057 4.4475 4.8627 4.8886 5.4796 5.4802 5.7016 5.7295 6.3642 6.3762 6.4244 6.4280 9.5564 9.5652 10.5729 10.5813 11.9933 12.0132 13.0078 13.0136 k = 0.4519 0.2609 0.2558 ( 2594 PWs) bands (ev): -5.2299 -5.2283 -4.4398 -4.4392 0.7564 0.7617 2.0690 2.0774 3.3362 3.3486 3.5013 3.5288 3.7542 3.7704 4.4064 4.4419 4.8711 4.8933 5.4757 5.4766 5.7154 5.7402 6.3812 6.3876 6.4316 6.4316 9.5290 9.5368 10.5851 10.5931 11.9122 11.9305 12.9926 12.9971 k = 0.4615 0.2665 0.2558 ( 2594 PWs) bands (ev): -5.2044 -5.2030 -4.4408 -4.4403 0.7301 0.7344 2.0564 2.0631 3.3293 3.3392 3.4997 3.5216 3.7521 3.7653 4.4077 4.4366 4.8787 4.8967 5.4722 5.4737 5.7279 5.7487 6.3857 6.3879 6.4445 6.4470 9.5064 9.5129 10.5980 10.6053 11.8430 11.8589 12.9802 12.9836 k = 0.4712 0.2720 0.2558 ( 2588 PWs) bands (ev): -5.1838 -5.1828 -4.4421 -4.4417 0.7097 0.7129 2.0465 2.0515 3.3243 3.3316 3.4990 3.5154 3.7508 3.7609 4.4097 4.4317 4.8852 4.8989 5.4695 5.4712 5.7387 5.7548 6.3847 6.3853 6.4595 6.4622 9.4888 9.4939 10.6104 10.6165 11.7873 11.8001 12.9705 12.9730 k = 0.4808 0.2776 0.2558 ( 2590 PWs) bands (ev): -5.1687 -5.1680 -4.4432 -4.4429 0.6952 0.6973 2.0396 2.0429 3.3211 3.3259 3.4993 3.5102 3.7505 3.7573 4.4122 4.4270 4.8906 4.8998 5.4678 5.4691 5.7474 5.7584 6.3826 6.3826 6.4718 6.4738 9.4765 9.4800 10.6210 10.6255 11.7467 11.7558 12.9637 12.9653 k = 0.4904 0.2831 0.2558 ( 2594 PWs) bands (ev): -5.1594 -5.1590 -4.4440 -4.4438 0.6866 0.6877 2.0357 2.0373 3.3196 3.3220 3.5006 3.5060 3.7509 3.7544 4.4152 4.4226 4.8948 4.8994 5.4669 5.4677 5.7538 5.7594 6.3809 6.3810 6.4798 6.4808 9.4694 9.4712 10.6286 10.6309 11.7227 11.7274 12.9598 12.9606 k = 0.5000 0.2887 0.2558 ( 2604 PWs) bands (ev): -5.1561 -5.1561 -4.4442 -4.4442 0.6841 0.6841 2.0349 2.0349 3.3199 3.3199 3.5028 3.5028 3.7522 3.7522 4.4187 4.4187 4.8977 4.8977 5.4669 5.4669 5.7578 5.7578 6.3804 6.3804 6.4828 6.4828 9.4676 9.4676 10.6320 10.6320 11.7162 11.7162 12.9587 12.9587 k = 0.5000 0.2887 0.2558 ( 2604 PWs) bands (ev): -5.1561 -5.1561 -4.4442 -4.4442 0.6841 0.6841 2.0349 2.0349 3.3199 3.3199 3.5028 3.5028 3.7522 3.7522 4.4187 4.4187 4.8977 4.8977 5.4669 5.4669 5.7578 5.7578 6.3804 6.3804 6.4828 6.4828 9.4676 9.4676 10.6320 10.6320 11.7162 11.7162 12.9587 12.9587 k = 0.4944 0.2983 0.2558 ( 2596 PWs) bands (ev): -5.1556 -5.1555 -4.4439 -4.4439 0.6847 0.6853 2.0352 2.0358 3.3182 3.3216 3.4788 3.5240 3.7199 3.7827 4.4139 4.4246 4.8907 4.9030 5.4475 5.4703 5.7465 5.7737 6.3712 6.3796 6.4858 6.4874 9.4726 9.4739 10.6342 10.6358 11.7195 11.7200 12.9650 12.9657 k = 0.4889 0.3079 0.2558 ( 2596 PWs) bands (ev): -5.1540 -5.1537 -4.4430 -4.4429 0.6870 0.6881 2.0366 2.0379 3.3158 3.3234 3.4527 3.5416 3.6868 3.8107 4.4103 4.4315 4.8819 4.9067 5.4151 5.4568 5.7414 5.7912 6.3538 6.3678 6.4976 6.4980 9.4885 9.4911 10.6424 10.6456 11.7298 11.7309 12.9845 12.9859 k = 0.4833 0.3175 0.2558 ( 2594 PWs) bands (ev): -5.1512 -5.1509 -4.4415 -4.4413 0.6910 0.6927 2.0392 2.0411 3.3117 3.3254 3.4252 3.5527 3.6564 3.8361 4.4079 4.4393 4.8712 4.9088 5.3729 5.4284 5.7415 5.8082 6.3289 6.3457 6.5136 6.5168 9.5151 9.5189 10.6566 10.6614 11.7471 11.7488 13.0171 13.0191 k = 0.4778 0.3272 0.2558 ( 2594 PWs) bands (ev): -5.1474 -5.1469 -4.4394 -4.4391 0.6967 0.6989 2.0427 2.0454 3.3037 3.3275 3.3979 3.5503 3.6367 3.8591 4.4065 4.4478 4.8583 4.9095 5.3236 5.3891 5.7442 5.8230 6.2967 6.3152 6.5337 6.5414 9.5513 9.5564 10.6768 10.6832 11.7712 11.7734 13.0625 13.0651 k = 0.4722 0.3368 0.2558 ( 2598 PWs) bands (ev): -5.1425 -5.1419 -4.4367 -4.4364 0.7040 0.7069 2.0473 2.0508 3.2880 3.3291 3.3732 3.5296 3.6343 3.8796 4.4060 4.4568 4.8432 4.9089 5.2693 5.3428 5.7467 5.8347 6.2582 6.2780 6.5575 6.5695 9.5963 9.6026 10.7031 10.7110 11.8020 11.8045 13.1203 13.1233 k = 0.4667 0.3464 0.2558 ( 2598 PWs) bands (ev): -5.1365 -5.1357 -4.4334 -4.4330 0.7130 0.7164 2.0528 2.0572 3.2618 3.3267 3.3545 3.5011 3.6421 3.8978 4.4062 4.4661 4.8258 4.9070 5.2121 5.2929 5.7468 5.8424 6.2151 6.2363 6.5840 6.5997 9.6487 9.6562 10.7355 10.7448 11.8392 11.8421 13.1896 13.1932 k = 0.4611 0.3560 0.2558 ( 2606 PWs) bands (ev): -5.1295 -5.1286 -4.4297 -4.4292 0.7236 0.7276 2.0590 2.0644 3.2260 3.3086 3.3485 3.4761 3.6532 3.9140 4.4068 4.4753 4.8057 4.9040 5.1536 5.2418 5.7422 5.8445 6.1703 6.1924 6.6122 6.6310 9.7072 9.7157 10.7738 10.7847 11.8827 11.8859 13.2693 13.2738 k = 0.4556 0.3657 0.2558 ( 2608 PWs) bands (ev): -5.1215 -5.1205 -4.4254 -4.4249 0.7357 0.7403 2.0658 2.0724 3.1832 3.2734 3.3510 3.4604 3.6653 3.9284 4.4076 4.4844 4.7829 4.9001 5.0954 5.1914 5.7304 5.8380 6.1278 6.1496 6.6413 6.6625 9.7702 9.7798 10.8181 10.8304 11.9322 11.9358 13.3574 13.3639 k = 0.4500 0.3753 0.2558 ( 2602 PWs) bands (ev): -5.1125 -5.1114 -4.4208 -4.4202 0.7494 0.7545 2.0729 2.0809 3.1358 3.2266 3.3560 3.4541 3.6775 3.9411 4.4081 4.4928 4.7573 4.8952 5.0388 5.1431 5.7084 5.8190 6.0930 6.1118 6.6707 6.6937 9.8364 9.8470 10.8682 10.8819 11.9875 11.9916 13.4508 13.4610 k = 0.4444 0.3849 0.2558 ( 2598 PWs) bands (ev): -5.1027 -5.1015 -4.4158 -4.4152 0.7644 0.7702 2.0802 2.0898 3.0847 3.1718 3.3622 3.4545 3.6895 3.9523 4.4081 4.5001 4.7291 4.8896 4.9849 5.0981 5.6740 5.7844 6.0698 6.0826 6.6997 6.7243 9.9044 9.9160 10.9235 10.9386 12.0482 12.0531 13.5436 13.5607 k = 0.4389 0.3945 0.2558 ( 2602 PWs) bands (ev): -5.0920 -5.0906 -4.4105 -4.4098 0.7808 0.7872 2.0872 2.0987 3.0312 3.1120 3.3692 3.4590 3.7012 3.9621 4.4073 4.5055 4.6990 4.8833 4.9348 5.0569 5.6266 5.7346 6.0573 6.0650 6.7281 6.7538 9.9732 9.9856 10.9837 11.0001 12.1134 12.1196 13.6241 13.6528 k = 0.4333 0.4041 0.2558 ( 2602 PWs) bands (ev): -5.0805 -5.0790 -4.4049 -4.4042 0.7985 0.8055 2.0936 2.1073 2.9762 3.0493 3.3768 3.4663 3.7126 3.9705 4.4054 4.5079 4.6684 4.8762 4.8892 5.0200 5.5679 5.6735 6.0498 6.0613 6.7556 6.7822 10.0418 10.0549 11.0481 11.0657 12.1822 12.1901 13.6729 13.7164 k = 0.4278 0.4138 0.2558 ( 2596 PWs) bands (ev): -5.0683 -5.0667 -4.3992 -4.3984 0.8174 0.8250 2.0987 2.1151 2.9207 2.9856 3.3849 3.4753 3.7237 3.9776 4.4022 4.5049 4.6400 4.8480 4.8691 4.9872 5.5007 5.6054 6.0478 6.0660 6.7821 6.8093 10.1095 10.1234 11.1158 11.1346 12.2526 12.2628 13.6783 13.7311 k = 0.4222 0.4234 0.2558 ( 2596 PWs) bands (ev): -5.0555 -5.0538 -4.3934 -4.3926 0.8372 0.8455 2.1020 2.1215 2.8657 2.9222 3.3935 3.4854 3.7345 3.9833 4.3977 4.4938 4.6171 4.8123 4.8609 4.9584 5.4279 5.5333 6.0511 6.0749 6.8075 6.8351 10.1761 10.1906 11.1859 11.2058 12.3216 12.3348 13.6555 13.7108 k = 0.4167 0.4330 0.2558 ( 2596 PWs) bands (ev): -5.0421 -5.0403 -4.3875 -4.3867 0.8580 0.8669 2.1025 2.1256 2.8126 2.8607 3.4024 3.4963 3.7448 3.9875 4.3917 4.4729 4.6022 4.7818 4.8519 4.9335 5.3523 5.4596 6.0582 6.0865 6.8317 6.8595 10.2414 10.2564 11.2577 11.2784 12.3851 12.4019 13.6276 13.6835 k = 0.4111 0.4426 0.2558 ( 2590 PWs) bands (ev): -5.0283 -5.0264 -4.3818 -4.3809 0.8796 0.8890 2.0995 2.1266 2.7626 2.8030 3.4116 3.5075 3.7547 3.9903 4.3843 4.4445 4.5936 4.7565 4.8419 4.9121 5.2760 5.3860 6.0681 6.0996 6.8547 6.8824 10.3052 10.3207 11.3303 11.3516 12.4377 12.4586 13.6102 13.6664 k = 0.4056 0.4523 0.2558 ( 2590 PWs) bands (ev): -5.0141 -5.0122 -4.3761 -4.3752 0.9017 0.9116 2.0920 2.1232 2.7172 2.7508 3.4211 3.5187 3.7639 3.9913 4.3746 4.4134 4.5880 4.7361 4.8305 4.8943 5.2007 5.3138 6.0800 6.1136 6.8765 6.9040 10.3678 10.3835 11.4031 11.4247 12.4738 12.4990 13.6112 13.6683 k = 0.4000 0.4619 0.2558 ( 2590 PWs) bands (ev): -4.9998 -4.9978 -4.3707 -4.3698 0.9242 0.9346 2.0793 2.1144 2.6775 2.7059 3.4307 3.5298 3.7723 3.9907 4.3581 4.3871 4.5827 4.7204 4.8175 4.8797 5.1284 5.2442 6.0932 6.1281 6.8970 6.9241 10.4292 10.4451 11.4756 11.4971 12.4899 12.5191 13.6313 13.6894 k = 0.3944 0.4715 0.2558 ( 2590 PWs) bands (ev): -4.9854 -4.9833 -4.3656 -4.3647 0.9467 0.9576 2.0610 2.0993 2.6444 2.6698 3.4404 3.5405 3.7796 3.9883 4.3307 4.3719 4.5761 4.7091 4.8030 4.8680 5.0608 5.1782 6.1073 6.1426 6.9163 6.9428 10.4895 10.5054 11.5471 11.5680 12.4857 12.5181 13.6580 13.7159 k = 0.3889 0.4811 0.2558 ( 2590 PWs) bands (ev): -4.9710 -4.9689 -4.3609 -4.3599 0.9691 0.9802 2.0374 2.0778 2.6186 2.6428 3.4502 3.5504 3.7857 3.9841 4.2999 4.3616 4.5675 4.7016 4.7871 4.8583 4.9996 5.1166 6.1218 6.1570 6.9342 6.9600 10.5488 10.5645 11.6170 11.6367 12.4647 12.4989 13.6608 13.7085 k = 0.3833 0.4907 0.2558 ( 2588 PWs) bands (ev): -4.9569 -4.9547 -4.3566 -4.3556 0.9910 1.0023 2.0095 2.0505 2.6002 2.6241 3.4601 3.5592 3.7902 3.9783 4.2705 4.3523 4.5565 4.6973 4.7701 4.8498 4.9465 5.0601 6.1364 6.1708 6.9509 6.9757 10.6070 10.6223 11.6844 11.7025 12.4327 12.4665 13.6111 13.6378 k = 0.3778 0.5004 0.2558 ( 2594 PWs) bands (ev): -4.9432 -4.9410 -4.3528 -4.3518 1.0119 1.0232 1.9789 2.0190 2.5886 2.6123 3.4700 3.5667 3.7929 3.9709 4.2445 4.3425 4.5436 4.6956 4.7525 4.8417 4.9027 5.0096 6.1507 6.1839 6.9661 6.9899 10.6640 10.6786 11.7474 11.7643 12.3961 12.4262 13.5195 13.5299 k = 0.3722 0.5100 0.2558 ( 2598 PWs) bands (ev): -4.9302 -4.9279 -4.3495 -4.3485 1.0316 1.0427 1.9473 1.9853 2.5826 2.6059 3.4799 3.5724 3.7935 3.9621 4.2230 4.3314 4.5295 4.6957 4.7350 4.8332 4.8684 4.9659 6.1646 6.1959 6.9800 7.0026 10.7194 10.7331 11.8015 11.8220 12.3616 12.3837 13.4078 13.4146 k = 0.3667 0.5196 0.2558 ( 2598 PWs) bands (ev): -4.9180 -4.9157 -4.3467 -4.3458 1.0495 1.0601 1.9166 1.9515 2.5807 2.6034 3.4899 3.5760 3.7924 3.9523 4.2068 4.3184 4.5155 4.6973 4.7189 4.8235 4.8421 4.9303 6.1778 6.2066 6.9924 7.0138 10.7728 10.7851 11.8409 11.8740 12.3351 12.3458 13.2903 13.3030 k = 0.3611 0.5292 0.2558 ( 2594 PWs) bands (ev): -4.9069 -4.9046 -4.3445 -4.3436 1.0651 1.0751 1.8886 1.9197 2.5815 2.6033 3.4999 3.5772 3.7898 3.9420 4.1962 4.3032 4.5031 4.6987 4.7067 4.8128 4.8207 4.9038 6.1899 6.2159 7.0033 7.0233 10.8233 10.8339 11.8615 11.9158 12.3106 12.3319 13.1778 13.1967 k = 0.3556 0.5389 0.2558 ( 2590 PWs) bands (ev): -4.8972 -4.8948 -4.3428 -4.3419 1.0781 1.0872 1.8646 1.8916 2.5837 2.6048 3.5097 3.5759 3.7863 3.9319 4.1910 4.2864 4.4931 4.6920 4.7069 4.8007 4.8029 4.8863 6.2007 6.2234 7.0125 7.0312 10.8695 10.8781 11.8627 11.9415 12.2959 12.3430 13.0743 13.0995 k = 0.3500 0.5485 0.2558 ( 2592 PWs) bands (ev): -4.8891 -4.8868 -4.3417 -4.3408 1.0882 1.0962 1.8456 1.8684 2.5864 2.6068 3.5194 3.5722 3.7827 3.9226 4.1907 4.2690 4.4859 4.6843 4.7124 4.7820 4.7942 4.8758 6.2099 6.2291 7.0200 7.0375 10.9097 10.9161 11.8497 11.9491 12.2986 12.3702 12.9830 13.0155 k = 0.3444 0.5581 0.2558 ( 2592 PWs) bands (ev): -4.8830 -4.8806 -4.3409 -4.3400 1.0952 1.1021 1.8322 1.8513 2.5888 2.6088 3.5284 3.5667 3.7796 3.9152 4.1943 4.2525 4.4812 4.6790 4.7194 4.7648 4.7880 4.8699 6.2173 6.2329 7.0256 7.0420 10.9416 10.9460 11.8311 11.9437 12.3131 12.4043 12.9083 12.9494 k = 0.3389 0.5677 0.2558 ( 2584 PWs) bands (ev): -4.8791 -4.8767 -4.3405 -4.3397 1.0990 1.1053 1.8245 1.8408 2.5904 2.6102 3.5360 3.5608 3.7775 3.9103 4.2001 4.2392 4.4786 4.6761 4.7275 4.7507 4.7842 4.8670 6.2222 6.2348 7.0291 7.0448 10.9624 10.9653 11.8154 11.9346 12.3285 12.4333 12.8571 12.9067 k = 0.3333 0.5774 0.2558 ( 2580 PWs) bands (ev): -4.8777 -4.8754 -4.3404 -4.3396 1.1002 1.1062 1.8220 1.8374 2.5910 2.6107 3.5394 3.5577 3.7768 3.9086 4.2035 4.2332 4.4779 4.6752 4.7330 4.7432 4.7828 4.8661 6.2240 6.2354 7.0303 7.0458 10.9698 10.9721 11.8090 11.9301 12.3349 12.4450 12.8386 12.8920 k = 0.3333 0.5774 0.2558 ( 2580 PWs) bands (ev): -4.8777 -4.8754 -4.3404 -4.3396 1.1002 1.1062 1.8220 1.8374 2.5910 2.6107 3.5394 3.5577 3.7768 3.9086 4.2035 4.2332 4.4779 4.6752 4.7330 4.7432 4.7828 4.8661 6.2240 6.2354 7.0303 7.0458 10.9698 10.9721 11.8090 11.9301 12.3349 12.4450 12.8386 12.8920 k = 0.3278 0.5677 0.2558 ( 2588 PWs) bands (ev): -4.8792 -4.8768 -4.3405 -4.3396 1.0993 1.1055 1.8244 1.8406 2.5904 2.6102 3.5365 3.5604 3.7777 3.9104 4.2001 4.2390 4.4786 4.6759 4.7290 4.7488 4.7845 4.8669 6.2221 6.2349 7.0290 7.0448 10.9623 10.9651 11.8163 11.9358 12.3283 12.4335 12.8563 12.9060 k = 0.3222 0.5581 0.2558 ( 2596 PWs) bands (ev): -4.8837 -4.8813 -4.3407 -4.3398 1.0973 1.1040 1.8311 1.8497 2.5889 2.6086 3.5315 3.5652 3.7805 3.9155 4.1942 4.2517 4.4806 4.6779 4.7260 4.7559 4.7907 4.8692 6.2164 6.2331 7.0251 7.0416 10.9404 10.9448 11.8387 11.9540 12.3105 12.4049 12.9027 12.9447 k = 0.3167 0.5485 0.2558 ( 2596 PWs) bands (ev): -4.8915 -4.8891 -4.3410 -4.3400 1.0952 1.1023 1.8420 1.8635 2.5865 2.6061 3.5272 3.5696 3.7856 3.9239 4.1895 4.2671 4.4841 4.6808 4.7270 4.7611 4.8017 4.8732 6.2075 6.2296 7.0183 7.0361 10.9065 10.9127 11.8754 11.9847 12.2868 12.3687 12.9670 13.0015 k = 0.3111 0.5389 0.2558 ( 2596 PWs) bands (ev): -4.9028 -4.9004 -4.3413 -4.3403 1.0939 1.1014 1.8566 1.8811 2.5837 2.6029 3.5246 3.5732 3.7927 3.9351 4.1868 4.2836 4.4889 4.6846 4.7325 4.7649 4.8161 4.8792 6.1956 6.2238 7.0086 7.0280 10.8637 10.8716 11.9244 12.0257 12.2625 12.3315 13.0418 13.0706 k = 0.3056 0.5292 0.2558 ( 2596 PWs) bands (ev): -4.9176 -4.9151 -4.3416 -4.3406 1.0941 1.1017 1.8742 1.9017 2.5807 2.5996 3.5241 3.5760 3.8017 3.9487 4.1864 4.3006 4.4952 4.6896 4.7421 4.7687 4.8320 4.8880 6.1810 6.2157 6.9957 7.0169 10.8153 10.8244 11.9829 12.0726 12.2431 12.2967 13.1232 13.1479 k = 0.3000 0.5196 0.2558 ( 2596 PWs) bands (ev): -4.9360 -4.9335 -4.3421 -4.3410 1.0965 1.1041 1.8944 1.9247 2.5780 2.5964 3.5258 3.5783 3.8119 3.9642 4.1881 4.3174 4.5031 4.6964 4.7547 4.7737 4.8480 4.9005 6.1637 6.2053 6.9796 7.0026 10.7642 10.7739 12.0475 12.1144 12.2393 12.2675 13.2085 13.2306 k = 0.2944 0.5100 0.2558 ( 2592 PWs) bands (ev): -4.9579 -4.9553 -4.3427 -4.3415 1.1016 1.1090 1.9168 1.9495 2.5758 2.5939 3.5294 3.5806 3.8227 3.9813 4.1917 4.3335 4.5124 4.7057 4.7669 4.7833 4.8630 4.9176 6.1440 6.1925 6.9602 6.9849 10.7127 10.7224 12.1086 12.1348 12.2444 12.2745 13.2964 13.3167 k = 0.2889 0.5004 0.2558 ( 2592 PWs) bands (ev): -4.9832 -4.9806 -4.3437 -4.3424 1.1098 1.1167 1.9411 1.9758 2.5745 2.5924 3.5349 3.5832 3.8336 3.9996 4.1971 4.3486 4.5231 4.7176 4.7752 4.8012 4.8771 4.9391 6.1218 6.1774 6.9371 6.9636 10.6626 10.6719 12.1199 12.1587 12.2589 12.3361 13.3854 13.4045 k = 0.2833 0.4907 0.2558 ( 2592 PWs) bands (ev): -5.0119 -5.0093 -4.3450 -4.3438 1.1213 1.1275 1.9671 2.0035 2.5741 2.5925 3.5420 3.5862 3.8442 4.0185 4.2039 4.3622 4.5351 4.7322 4.7824 4.8250 4.8913 4.9643 6.0975 6.1602 6.9104 6.9384 10.6152 10.6239 12.1083 12.1557 12.3234 12.4132 13.4744 13.4926 k = 0.2778 0.4811 0.2558 ( 2598 PWs) bands (ev): -5.0438 -5.0410 -4.3470 -4.3457 1.1362 1.1416 1.9947 2.0324 2.5748 2.5942 3.5505 3.5900 3.8540 4.0378 4.2117 4.3742 4.5481 4.7481 4.7917 4.8529 4.9067 4.9924 6.0713 6.1410 6.8801 6.9092 10.5715 10.5796 12.0945 12.1405 12.4079 12.4983 13.5618 13.5798 k = 0.2722 0.4715 0.2558 ( 2598 PWs) bands (ev): -5.0785 -5.0758 -4.3497 -4.3483 1.1547 1.1592 2.0240 2.0626 2.5767 2.5979 3.5601 3.5947 3.8631 4.0571 4.2205 4.3846 4.5617 4.7629 4.8061 4.8843 4.9242 5.0230 6.0433 6.1200 6.8461 6.8761 10.5321 10.5398 12.0808 12.1238 12.5000 12.5889 13.6461 13.6644 k = 0.2667 0.4619 0.2558 ( 2594 PWs) bands (ev): -5.1160 -5.1132 -4.3532 -4.3519 1.1768 1.1801 2.0550 2.0942 2.5800 2.6036 3.5706 3.6005 3.8712 4.0760 4.2299 4.3933 4.5756 4.7740 4.8282 4.9191 4.9445 5.0557 6.0137 6.0973 6.8085 6.8390 10.4977 10.5053 12.0676 12.1075 12.5965 12.6837 13.7253 13.7447 k = 0.2611 0.4523 0.2558 ( 2594 PWs) bands (ev): -5.1560 -5.1532 -4.3577 -4.3564 1.2023 1.2043 2.0879 2.1274 2.5848 2.6112 3.5815 3.6074 3.8785 4.0944 4.2395 4.4006 4.5893 4.7818 4.8572 4.9566 4.9686 5.0904 5.9829 6.0732 6.7674 6.7981 10.4684 10.4763 12.0548 12.0920 12.6963 12.7819 13.7971 13.8188 k = 0.2556 0.4426 0.2558 ( 2594 PWs) bands (ev): -5.1983 -5.1954 -4.3634 -4.3621 1.2311 1.2318 2.1228 2.1622 2.5909 2.6206 3.5925 3.6156 3.8850 4.1120 4.2493 4.4065 4.6025 4.7879 4.8912 4.9931 5.0005 5.1269 5.9512 6.0479 6.7231 6.7536 10.4444 10.4530 12.0423 12.0771 12.7985 12.8828 13.8596 13.8847 k = 0.2500 0.4330 0.2558 ( 2594 PWs) bands (ev): -5.2426 -5.2397 -4.3702 -4.3689 1.2621 1.2632 2.1599 2.1990 2.5986 2.6318 3.6031 3.6253 3.8908 4.1289 4.2592 4.4114 4.6148 4.7929 4.9290 5.0256 5.0431 5.1650 5.9188 6.0215 6.6759 6.7057 10.4258 10.4356 12.0297 12.0625 12.9023 12.9858 13.9111 13.9406 k = 0.2444 0.4234 0.2558 ( 2590 PWs) bands (ev): -5.2887 -5.2857 -4.3783 -4.3770 1.2955 1.2982 2.1994 2.2377 2.6077 2.6448 3.6132 3.6365 3.8962 4.1450 4.2689 4.4155 4.6261 4.7973 4.9698 5.0613 5.0890 5.2045 5.8861 5.9945 6.6261 6.6548 10.4126 10.4237 12.0171 12.0480 13.0067 13.0900 13.9513 13.9862 k = 0.2389 0.4138 0.2558 ( 2590 PWs) bands (ev): -5.3364 -5.3334 -4.3877 -4.3865 1.3313 1.3360 2.2413 2.2787 2.6184 2.6596 3.6227 3.6488 3.9012 4.1603 4.2785 4.4191 4.6363 4.8013 5.0131 5.1008 5.1369 5.2452 5.8537 5.9671 6.5742 6.6014 10.4046 10.4172 12.0041 12.0336 13.1105 13.1944 13.9812 14.0223 k = 0.2333 0.4041 0.2558 ( 2582 PWs) bands (ev): -5.3854 -5.3823 -4.3984 -4.3973 1.3695 1.3762 2.2857 2.3217 2.6308 2.6762 3.6319 3.6619 3.9060 4.1749 4.2878 4.4223 4.6453 4.8049 5.0583 5.1440 5.1861 5.2866 5.8221 5.9396 6.5207 6.5459 10.4017 10.4157 11.9908 12.0191 13.2118 13.2973 14.0027 14.0515 k = 0.2278 0.3945 0.2558 ( 2574 PWs) bands (ev): -5.4355 -5.4325 -4.4105 -4.4094 1.4097 1.4186 2.3326 2.3669 2.6449 2.6950 3.6408 3.6754 3.9107 4.1889 4.2970 4.4256 4.6532 4.8081 5.1052 5.1905 5.2358 5.3280 5.7921 5.9126 6.4663 6.4888 10.4036 10.4191 11.9771 12.0044 13.3080 13.3963 14.0194 14.0774 k = 0.2222 0.3849 0.2558 ( 2578 PWs) bands (ev): -5.4865 -5.4835 -4.4239 -4.4229 1.4514 1.4626 2.3817 2.4138 2.6612 2.7163 3.6495 3.6890 3.9155 4.2022 4.3059 4.4289 4.6600 4.8111 5.1532 5.2396 5.2850 5.3684 5.7652 5.8866 6.4115 6.4309 10.4099 10.4269 11.9632 11.9898 13.3954 13.4873 14.0364 14.1048 k = 0.2167 0.3753 0.2558 ( 2570 PWs) bands (ev): -5.5383 -5.5353 -4.4387 -4.4378 1.4943 1.5080 2.4328 2.4621 2.6799 2.7407 3.6580 3.7025 3.9205 4.2150 4.3145 4.4326 4.6661 4.8138 5.2018 5.2909 5.3321 5.4063 5.7432 5.8625 6.3571 6.3730 10.4202 10.4387 11.9493 11.9753 13.4692 13.5639 14.0610 14.1392 k = 0.2111 0.3657 0.2558 ( 2566 PWs) bands (ev): -5.5906 -5.5876 -4.4547 -4.4538 1.5380 1.5543 2.4854 2.5112 2.7018 2.7688 3.6663 3.7158 3.9258 4.2274 4.3229 4.4368 4.6715 4.8164 5.2499 5.3432 5.3755 5.4398 5.7289 5.8420 6.3036 6.3163 10.4344 10.4541 11.9355 11.9612 13.5246 13.6185 14.1019 14.1863 k = 0.2056 0.3560 0.2558 ( 2566 PWs) bands (ev): -5.6432 -5.6402 -4.4719 -4.4711 1.5819 1.6009 2.5385 2.5604 2.7276 2.8018 3.6743 3.7288 3.9315 4.2392 4.3309 4.4417 4.6766 4.8189 5.2948 5.3935 5.4151 5.4674 5.7251 5.8271 6.2511 6.2630 10.4518 10.4729 11.9222 11.9476 13.5588 13.6468 14.1645 14.2491 k = 0.2000 0.3464 0.2558 ( 2566 PWs) bands (ev): -5.6960 -5.6930 -4.4903 -4.4895 1.6256 1.6473 2.5910 2.6088 2.7587 2.8403 3.6821 3.7413 3.9379 4.2507 4.3386 4.4472 4.6814 4.8215 5.3309 5.4296 5.4617 5.4899 5.7326 5.8209 6.1997 6.2158 10.4723 10.4946 11.9096 11.9349 13.5727 13.6510 14.2471 14.3270 k = 0.1944 0.3368 0.2558 ( 2570 PWs) bands (ev): -5.7488 -5.7459 -4.5097 -4.5090 1.6684 1.6929 2.6417 2.6557 2.7964 2.8852 3.6898 3.7533 3.9448 4.2617 4.3459 4.4536 4.6863 4.8241 5.3488 5.4533 5.5099 5.5170 5.7482 5.8257 6.1519 6.1764 10.4955 10.5188 11.8981 11.9234 13.5697 13.6375 14.3434 14.4148 k = 0.1889 0.3272 0.2558 ( 2570 PWs) bands (ev): -5.8015 -5.7986 -4.5301 -4.5294 1.7099 1.7372 2.6898 2.7010 2.8417 2.9365 3.6973 3.7648 3.9526 4.2724 4.3529 4.4607 4.6916 4.8270 5.3457 5.4643 5.5403 5.5726 5.7669 5.8399 6.1117 6.1466 10.5209 10.5453 11.8880 11.9134 13.5539 13.6121 14.4462 14.5025 k = 0.1833 0.3175 0.2558 ( 2570 PWs) bands (ev): -5.8539 -5.8510 -4.5513 -4.5507 1.7494 1.7793 2.7358 2.7450 2.8940 2.9937 3.7047 3.7758 3.9613 4.2828 4.3595 4.4684 4.6975 4.8303 5.3282 5.4570 5.5829 5.6289 5.7840 5.8555 6.0856 6.1295 10.5484 10.5736 11.8797 11.9052 13.5288 13.5789 14.5446 14.5676 k = 0.1778 0.3079 0.2558 ( 2570 PWs) bands (ev): -5.9058 -5.9030 -4.5733 -4.5728 1.7865 1.8189 2.7806 2.7888 2.9520 3.0559 3.7121 3.7862 3.9710 4.2927 4.3657 4.4765 4.7044 4.8341 5.3027 5.4371 5.6311 5.6842 5.7964 5.8618 6.0815 6.1278 10.5776 10.6036 11.8734 11.8992 13.4968 13.5404 14.5924 14.6065 k = 0.1722 0.2983 0.2558 ( 2574 PWs) bands (ev): -5.9572 -5.9544 -4.5960 -4.5954 1.8208 1.8554 2.8252 2.8340 3.0137 3.1218 3.7195 3.7960 3.9816 4.3023 4.3716 4.4848 4.7123 4.8384 5.2732 5.4097 5.6781 5.7353 5.8055 5.8562 6.1012 6.1422 10.6082 10.6349 11.8695 11.8955 13.4598 13.4979 14.5938 14.6167 k = 0.1667 0.2887 0.2558 ( 2564 PWs) bands (ev): -6.0079 -6.0052 -4.6191 -4.6187 1.8518 1.8883 2.8708 2.8815 3.0774 3.1903 3.7272 3.8054 3.9934 4.3116 4.3772 4.4931 4.7216 4.8433 5.2420 5.3783 5.7145 5.7700 5.8257 5.8508 6.1379 6.1703 10.6400 10.6672 11.8682 11.8944 13.4189 13.4525 14.5861 14.6096 k = 0.1611 0.2791 0.2558 ( 2564 PWs) bands (ev): -6.0578 -6.0551 -4.6428 -4.6423 1.8793 1.9174 2.9179 2.9317 3.1415 3.2603 3.7351 3.8142 4.0063 4.3203 4.3824 4.5011 4.7320 4.8485 5.2110 5.3453 5.7266 5.7782 5.8590 5.8756 6.1839 6.2083 10.6727 10.7004 11.8699 11.8963 13.3748 13.4047 14.5743 14.5974 k = 0.1556 0.2694 0.2558 ( 2574 PWs) bands (ev): -6.1068 -6.1042 -4.6667 -4.6662 1.9033 1.9425 2.9670 2.9846 3.2050 3.3307 3.7435 3.8227 4.0202 4.3286 4.3871 4.5084 4.7431 4.8536 5.1821 5.3130 5.7190 5.7724 5.8993 5.9261 6.2345 6.2526 10.7062 10.7342 11.8747 11.9012 13.3282 13.3550 14.5598 14.5825 k = 0.1500 0.2598 0.2558 ( 2574 PWs) bands (ev): -6.1549 -6.1523 -4.6908 -4.6904 1.9237 1.9636 3.0180 3.0403 3.2668 3.4004 3.7525 3.8309 4.0353 4.3363 4.3915 4.5149 4.7539 4.8575 5.1580 5.2838 5.7051 5.7637 5.9489 5.9793 6.2873 6.3005 10.7402 10.7683 11.8828 11.9093 13.2793 13.3036 14.5416 14.5636 k = 0.1444 0.2502 0.2558 ( 2566 PWs) bands (ev): -6.2018 -6.1993 -4.7151 -4.7146 1.9407 1.9809 3.0707 3.0982 3.3260 3.4685 3.7623 3.8390 4.0513 4.3434 4.3955 4.5204 4.7623 4.8590 5.1416 5.2604 5.6915 5.7565 6.0015 6.0323 6.3406 6.3503 10.7746 10.8027 11.8943 11.9208 13.2285 13.2506 14.5156 14.5359 k = 0.1389 0.2406 0.2558 ( 2570 PWs) bands (ev): -6.2476 -6.2451 -4.7393 -4.7389 1.9543 1.9945 3.1245 3.1580 3.3820 3.5337 3.7732 3.8470 4.0682 4.3497 4.3991 4.5247 4.7657 4.8566 5.1363 5.2460 5.6811 5.7523 6.0546 6.0844 6.3938 6.4009 10.8091 10.8370 11.9093 11.9356 13.1758 13.1963 14.4754 14.4913 k = 0.1333 0.2309 0.2558 ( 2558 PWs) bands (ev): -6.2921 -6.2897 -4.7634 -4.7630 1.9650 2.0048 3.1789 3.2187 3.4342 3.5949 3.7855 3.8553 4.0859 4.3550 4.4024 4.5277 4.7614 4.8494 5.1445 5.2433 5.6754 5.7518 6.1074 6.1354 6.4460 6.4514 10.8435 10.8711 11.9278 11.9537 13.1214 13.1406 14.4164 14.4269 k = 0.1278 0.2213 0.2558 ( 2558 PWs) bands (ev): -6.3352 -6.3330 -4.7873 -4.7868 1.9730 2.0121 3.2331 3.2798 3.4822 3.6507 3.7995 3.8644 4.1041 4.3591 4.4056 4.5293 4.7482 4.8373 5.1670 5.2543 5.6753 5.7554 6.1592 6.1849 6.4969 6.5014 10.8778 10.9049 11.9497 11.9750 13.0653 13.0836 14.3418 14.3485 k = 0.1222 0.2117 0.2558 ( 2562 PWs) bands (ev): -6.3770 -6.3748 -4.8108 -4.8104 1.9785 2.0167 3.2865 3.3402 3.5259 3.6997 3.8152 3.8753 4.1225 4.3617 4.4087 4.5295 4.7275 4.8205 5.2030 5.2791 5.6813 5.7635 6.2098 6.2328 6.5460 6.5502 10.9117 10.9381 11.9747 11.9992 13.0075 13.0254 14.2571 14.2618 k = 0.1167 0.2021 0.2558 ( 2566 PWs) bands (ev): -6.4173 -6.4152 -4.8340 -4.8335 1.9819 2.0190 3.3383 3.3990 3.5652 3.7407 3.8317 3.8899 4.1410 4.3627 4.4121 4.5284 4.7019 4.7999 5.2507 5.3165 5.6939 5.7765 6.2590 6.2790 6.5932 6.5977 10.9450 10.9705 12.0025 12.0259 12.9481 12.9661 14.1660 14.1699 k = 0.1111 0.1925 0.2558 ( 2566 PWs) bands (ev): -6.4561 -6.4541 -4.8566 -4.8562 1.9835 2.0193 3.3880 3.4551 3.6004 3.7740 3.8467 3.9101 4.1591 4.3619 4.4156 4.5257 4.6740 4.7769 5.3081 5.3645 5.7134 5.7947 6.3065 6.3235 6.6384 6.6432 10.9776 11.0020 12.0324 12.0545 12.8872 12.9057 14.0708 14.0749 k = 0.1056 0.1828 0.2558 ( 2566 PWs) bands (ev): -6.4933 -6.4914 -4.8787 -4.8783 1.9835 2.0178 3.4349 3.5077 3.6316 3.8015 3.8586 3.9354 4.1767 4.3596 4.4194 4.5215 4.6460 4.7529 5.3733 5.4211 5.7403 5.8183 6.3525 6.3663 6.6813 6.6867 11.0093 11.0325 12.0634 12.0841 12.8251 12.8448 13.9732 13.9779 k = 0.1000 0.1732 0.2558 ( 2566 PWs) bands (ev): -6.5289 -6.5271 -4.9001 -4.8997 1.9821 2.0150 3.4787 3.5557 3.6592 3.8255 3.8684 3.9628 4.1934 4.3557 4.4232 4.5155 4.6195 4.7292 5.4440 5.4849 5.7745 5.8478 6.3967 6.4072 6.7220 6.7278 11.0400 11.0617 12.0939 12.1133 12.7624 12.7841 13.8743 13.8802 k = 0.0944 0.1636 0.2558 ( 2568 PWs) bands (ev): -6.5628 -6.5611 -4.9207 -4.9203 1.9798 2.0110 3.5189 3.5984 3.6838 3.8468 3.8780 3.9893 4.2089 4.3504 4.4269 4.5076 4.5962 4.7067 5.5184 5.5546 5.8159 5.8833 6.4393 6.4465 6.7601 6.7664 11.0693 11.0894 12.1214 12.1405 12.7002 12.7249 13.7754 13.7829 k = 0.0889 0.1540 0.2558 ( 2568 PWs) bands (ev): -6.5950 -6.5933 -4.9405 -4.9402 1.9766 2.0061 3.5556 3.6353 3.7058 3.8636 3.8907 4.0131 4.2230 4.3440 4.4304 4.4978 4.5770 4.6859 5.5945 5.6291 5.8640 5.9250 6.4802 6.4844 6.7957 6.8024 11.0972 11.1155 12.1420 12.1626 12.6409 12.6696 13.6778 13.6872 k = 0.0833 0.1443 0.2558 ( 2576 PWs) bands (ev): -6.6254 -6.6238 -4.9595 -4.9591 1.9727 2.0004 3.5887 3.6659 3.7261 3.8741 3.9084 4.0333 4.2357 4.3368 4.4336 4.4865 4.5623 4.6672 5.6709 5.7072 5.9180 5.9730 6.5188 6.5218 6.8285 6.8356 11.1234 11.1398 12.1506 12.1750 12.5885 12.6217 13.5831 13.5947 k = 0.0778 0.1347 0.2558 ( 2572 PWs) bands (ev): -6.6540 -6.6525 -4.9775 -4.9771 1.9683 1.9943 3.6184 3.6905 3.7454 3.8810 3.9284 4.0493 4.2468 4.3293 4.4363 4.4753 4.5514 4.6506 5.7471 5.7873 5.9766 6.0272 6.5546 6.5597 6.8586 6.8661 11.1476 11.1620 12.1422 12.1711 12.5481 12.5846 13.4932 13.5073 k = 0.0722 0.1251 0.2558 ( 2568 PWs) bands (ev): -6.6807 -6.6794 -4.9945 -4.9942 1.9637 1.9878 3.6448 3.7096 3.7638 3.8863 3.9477 4.0606 4.2567 4.3218 4.4385 4.4653 4.5434 4.6363 5.8230 5.8677 6.0382 6.0865 6.5890 6.5974 6.8858 6.8936 11.1696 11.1819 12.1142 12.1457 12.5232 12.5595 13.4105 13.4275 k = 0.0667 0.1155 0.2558 ( 2568 PWs) bands (ev): -6.7056 -6.7044 -5.0105 -5.0101 1.9589 1.9812 3.6681 3.7241 3.7813 3.8912 3.9649 4.0672 4.2654 4.3148 4.4400 4.4577 4.5376 4.6238 5.8985 5.9470 6.1013 6.1494 6.6229 6.6347 6.9101 6.9182 11.1891 11.1991 12.0683 12.0998 12.5105 12.5427 13.3380 13.3582 k = 0.0611 0.1058 0.2558 ( 2564 PWs) bands (ev): -6.7286 -6.7275 -5.0253 -5.0250 1.9541 1.9745 3.6887 3.7352 3.7976 3.8959 3.9791 4.0691 4.2734 4.3089 4.4406 4.4527 4.5334 4.6131 5.9736 6.0242 6.1647 6.2133 6.6570 6.6719 6.9314 6.9399 11.2057 11.2134 12.0098 12.0395 12.5016 12.5275 13.2792 13.3028 k = 0.0556 0.0962 0.2558 ( 2560 PWs) bands (ev): -6.7497 -6.7487 -5.0390 -5.0387 1.9494 1.9680 3.7066 3.7439 3.8127 3.9008 3.9901 4.0668 4.2809 4.3041 4.4408 4.4501 4.5306 4.6038 6.0478 6.0989 6.2267 6.2757 6.6919 6.7094 6.9498 6.9585 11.2190 11.2244 11.9442 11.9718 12.4882 12.5071 13.2374 13.2640 k = 0.0500 0.0866 0.2558 ( 2560 PWs) bands (ev): -6.7688 -6.7679 -5.0515 -5.0513 1.9449 1.9616 3.7220 3.7505 3.8264 3.9061 3.9977 4.0609 4.2878 4.3008 4.4409 4.4488 4.5289 4.5956 6.1207 6.1704 6.2856 6.3339 6.7282 6.7473 6.9652 6.9741 11.2284 11.2317 11.8766 11.9022 12.4653 12.4780 13.2140 13.2427 k = 0.0444 0.0770 0.2558 ( 2560 PWs) bands (ev): -6.7860 -6.7852 -5.0628 -5.0626 1.9407 1.9556 3.7350 3.7558 3.8392 3.9117 4.0024 4.0524 4.2940 4.2989 4.4414 4.4482 4.5282 4.5883 6.1914 6.2384 6.3397 6.3859 6.7659 6.7855 6.9778 6.9867 11.2334 11.2348 11.8111 11.8346 12.4321 12.4399 13.2079 13.2373 k = 0.0389 0.0674 0.2558 ( 2556 PWs) bands (ev): -6.8012 -6.8004 -5.0728 -5.0726 1.9370 1.9499 3.7456 3.7600 3.8512 3.9176 4.0044 4.0420 4.2973 4.3004 4.4424 4.4478 4.5284 4.5817 6.2588 6.3021 6.3880 6.4305 6.8048 6.8236 6.9877 6.9966 11.2331 11.2339 11.7509 11.7723 12.3913 12.3956 13.2154 13.2441 k = 0.0333 0.0577 0.2558 ( 2560 PWs) bands (ev): -6.8144 -6.8137 -5.0816 -5.0814 1.9337 1.9448 3.7541 3.7633 3.8629 3.9237 4.0042 4.0304 4.2978 4.3046 4.4437 4.4476 4.5294 4.5756 6.3220 6.3606 6.4299 6.4672 6.8434 6.8604 6.9954 7.0038 11.2273 11.2290 11.6985 11.7176 12.3468 12.3488 13.2319 13.2587 k = 0.0278 0.0481 0.2558 ( 2556 PWs) bands (ev): -6.8255 -6.8250 -5.0890 -5.0889 1.9309 1.9401 3.7605 3.7659 3.8745 3.9296 4.0023 4.0184 4.2989 4.3081 4.4450 4.4475 4.5310 4.5700 6.3794 6.4122 6.4657 6.4964 6.8800 6.8940 7.0015 7.0091 11.2175 11.2198 11.6556 11.6720 12.3026 12.3033 13.2529 13.2770 k = 0.0222 0.0385 0.2558 ( 2556 PWs) bands (ev): -6.8347 -6.8343 -5.0951 -5.0950 1.9288 1.9361 3.7651 3.7679 3.8862 3.9350 3.9992 4.0066 4.3007 4.3103 4.4462 4.4476 4.5332 4.5648 6.4295 6.4550 6.4965 6.5192 6.9121 6.9223 7.0071 7.0130 11.2050 11.2074 11.6227 11.6360 12.2621 12.2625 13.2743 13.2950 k = 0.0167 0.0289 0.2558 ( 2562 PWs) bands (ev): -6.8418 -6.8415 -5.0999 -5.0998 1.9272 1.9328 3.7683 3.7694 3.8978 3.9390 3.9952 3.9959 4.3027 4.3114 4.4472 4.4478 4.5359 4.5598 6.4703 6.4868 6.5234 6.5367 6.9370 6.9431 7.0133 7.0170 11.1920 11.1939 11.5992 11.6092 12.2280 12.2287 13.2928 13.3092 k = 0.0111 0.0192 0.2558 ( 2562 PWs) bands (ev): -6.8469 -6.8467 -5.1033 -5.1033 1.9264 1.9301 3.7702 3.7706 3.9094 3.9404 3.9877 3.9910 4.3050 4.3115 4.4479 4.4481 4.5390 4.5550 6.4996 6.5075 6.5454 6.5504 6.9531 6.9556 7.0204 7.0217 11.1806 11.1820 11.5841 11.5908 12.2026 12.2032 13.3055 13.3163 k = 0.0056 0.0096 0.2558 ( 2560 PWs) bands (ev): -6.8499 -6.8498 -5.1054 -5.1053 1.9262 1.9281 3.7713 3.7713 3.9205 3.9376 3.9837 3.9870 4.3072 4.3107 4.4483 4.4484 4.5425 4.5506 6.5164 6.5190 6.5596 6.5603 6.9610 6.9617 7.0262 7.0264 11.1730 11.1737 11.5763 11.5796 12.1870 12.1873 13.3119 13.3168 k = 0.0000 0.0000 0.2558 ( 2572 PWs) bands (ev): -6.8509 -6.8509 -5.1060 -5.1060 1.9268 1.9268 3.7715 3.7715 3.9304 3.9304 3.9840 3.9840 4.3091 4.3091 4.4484 4.4484 4.5464 4.5464 6.5222 6.5222 6.5644 6.5644 6.9633 6.9633 7.0284 7.0284 11.1705 11.1705 11.5748 11.5748 12.1818 12.1818 13.3148 13.3148 k = 0.5000 0.2887 0.2558 ( 2604 PWs) bands (ev): -5.1561 -5.1561 -4.4442 -4.4442 0.6841 0.6841 2.0349 2.0349 3.3199 3.3199 3.5028 3.5028 3.7522 3.7522 4.4187 4.4187 4.8977 4.8977 5.4669 5.4669 5.7578 5.7578 6.3804 6.3804 6.4828 6.4828 9.4676 9.4676 10.6320 10.6320 11.7162 11.7162 12.9587 12.9587 k = 0.5000 0.2887 0.2447 ( 2594 PWs) bands (ev): -5.1563 -5.1562 -4.4442 -4.4441 0.6852 0.6854 2.0325 2.0356 3.3198 3.3212 3.5035 3.5049 3.7463 3.7587 4.4135 4.4174 4.8948 4.8996 5.4607 5.4658 5.7516 5.7666 6.3840 6.3850 6.4774 6.4854 9.4610 9.4641 10.6360 10.6485 11.7163 11.7186 12.9579 12.9600 k = 0.5000 0.2887 0.2336 ( 2604 PWs) bands (ev): -5.1567 -5.1565 -4.4440 -4.4438 0.6885 0.6888 2.0283 2.0344 3.3207 3.3235 3.5069 3.5097 3.7409 3.7657 4.4023 4.4095 4.8910 4.9004 5.4475 5.4572 5.7477 5.7781 6.3956 6.3975 6.4693 6.4853 9.4453 9.4510 10.6597 10.6842 11.7190 11.7235 12.9576 12.9618 k = 0.5000 0.2887 0.2225 ( 2604 PWs) bands (ev): -5.1574 -5.1570 -4.4437 -4.4433 0.6940 0.6945 2.0225 2.0314 3.3225 3.3267 3.5131 3.5173 3.7360 3.7731 4.3859 4.3955 4.8867 4.8999 5.4278 5.4414 5.7462 5.7922 6.4127 6.4159 6.4600 6.4837 9.4227 9.4301 10.7011 10.7367 11.7243 11.7309 12.9582 12.9647 k = 0.5000 0.2887 0.2114 ( 2602 PWs) bands (ev): -5.1583 -5.1578 -4.4432 -4.4426 0.7016 0.7023 2.0153 2.0270 3.3249 3.3304 3.5217 3.5273 3.7316 3.7808 4.3655 4.3764 4.8823 4.8986 5.4025 5.4192 5.7466 5.8085 6.4237 6.4353 6.4598 6.4845 9.3958 9.4042 10.7569 10.8024 11.7321 11.7407 12.9603 12.9693 k = 0.5000 0.2887 0.2002 ( 2602 PWs) bands (ev): -5.1594 -5.1588 -4.4426 -4.4419 0.7113 0.7121 2.0069 2.0212 3.3273 3.3342 3.5325 3.5394 3.7277 3.7883 4.3426 4.3535 4.8779 4.8964 5.3723 5.3917 5.7483 5.8262 6.4127 6.4434 6.4836 6.4988 9.3673 9.3759 10.8236 10.8779 11.7426 11.7530 12.9649 12.9765 k = 0.5000 0.2887 0.1891 ( 2600 PWs) bands (ev): -5.1607 -5.1600 -4.4418 -4.4410 0.7229 0.7238 1.9977 2.0143 3.3294 3.3379 3.5448 3.5527 3.7244 3.7950 4.3187 4.3290 4.8738 4.8936 5.3383 5.3600 5.7505 5.8443 6.3924 6.4373 6.5176 6.5286 9.3393 9.3476 10.8975 10.9593 11.7561 11.7677 12.9730 12.9875 k = 0.5000 0.2887 0.1780 ( 2600 PWs) bands (ev): -5.1621 -5.1614 -4.4409 -4.4400 0.7362 0.7372 1.9879 2.0066 3.3306 3.3410 3.5580 3.5661 3.7222 3.8002 4.2958 4.3054 4.8700 4.8902 5.3015 5.3253 5.7521 5.8615 6.3681 6.4249 6.5557 6.5651 9.3134 9.3213 10.9750 11.0432 11.7730 11.7852 12.9859 13.0037 k = 0.5000 0.2887 0.1669 ( 2602 PWs) bands (ev): -5.1637 -5.1629 -4.4399 -4.4390 0.7511 0.7521 1.9780 1.9985 3.3306 3.3433 3.5710 3.5778 3.7218 3.8030 4.2756 4.2855 4.8664 4.8864 5.2628 5.2889 5.7520 5.8764 6.3414 6.4096 6.5959 6.6045 9.2910 9.2981 11.0526 11.1254 11.7943 11.8060 13.0052 13.0263 k = 0.5000 0.2887 0.1557 ( 2606 PWs) bands (ev): -5.1653 -5.1646 -4.4388 -4.4378 0.7673 0.7683 1.9681 1.9902 3.3290 3.3445 3.5828 3.5859 3.7241 3.8025 4.2603 4.2723 4.8630 4.8820 5.2232 5.2517 5.7492 5.8874 6.3137 6.3926 6.6371 6.6451 9.2727 9.2791 11.1268 11.2021 11.8212 11.8310 13.0325 13.0568 k = 0.5000 0.2887 0.1446 ( 2598 PWs) bands (ev): -5.1671 -5.1663 -4.4377 -4.4367 0.7845 0.7854 1.9587 1.9820 3.3252 3.3444 3.5888 3.5918 3.7301 3.7988 4.2513 4.2679 4.8597 4.8772 5.1835 5.2147 5.7429 5.8929 6.2866 6.3750 6.6784 6.6861 9.2589 9.2645 11.1942 11.2692 11.8552 11.8611 13.0693 13.0968 k = 0.5000 0.2887 0.1335 ( 2594 PWs) bands (ev): -5.1689 -5.1680 -4.4365 -4.4355 0.8025 0.8033 1.9499 1.9741 3.3188 3.3423 3.5861 3.5965 3.7395 3.7932 4.2500 4.2735 4.8562 4.8717 5.1444 5.1786 5.7322 5.8908 6.2619 6.3576 6.7193 6.7264 9.2496 9.2546 11.2517 11.3235 11.8972 11.8974 13.1171 13.1473 k = 0.5000 0.2887 0.1224 ( 2584 PWs) bands (ev): -5.1706 -5.1698 -4.4353 -4.4343 0.8209 0.8216 1.9420 1.9669 3.3095 3.3380 3.5790 3.5953 3.7514 3.7882 4.2568 4.2890 4.8524 4.8653 5.1067 5.1443 5.7168 5.8795 6.2417 6.3410 6.7590 6.7657 9.2447 9.2491 11.2975 11.3635 11.9399 11.9469 13.1771 13.2094 k = 0.5000 0.2887 0.1112 ( 2578 PWs) bands (ev): -5.1724 -5.1716 -4.4342 -4.4332 0.8394 0.8400 1.9353 1.9603 3.2971 3.3308 3.5691 3.5880 3.7644 3.7861 4.2716 4.3129 4.8481 4.8579 5.0710 5.1125 5.6966 5.8582 6.2272 6.3257 6.7970 6.8032 9.2437 9.2477 11.3309 11.3896 11.9880 12.0020 13.2503 13.2837 k = 0.5000 0.2887 0.1001 ( 2582 PWs) bands (ev): -5.1741 -5.1733 -4.4330 -4.4321 0.8576 0.8581 1.9297 1.9545 3.2817 3.3202 3.5584 3.5759 3.7775 3.7878 4.2936 4.3435 4.8428 4.8493 5.0383 5.0837 5.6720 5.8274 6.2186 6.3121 6.8329 6.8385 9.2460 9.2496 11.3531 11.4040 12.0398 12.0597 13.3369 13.3705 k = 0.5000 0.2887 0.0890 ( 2576 PWs) bands (ev): -5.1757 -5.1749 -4.4319 -4.4310 0.8752 0.8755 1.9255 1.9496 3.2638 3.3058 3.5481 3.5616 3.7900 3.7928 4.3217 4.3788 4.8365 4.8395 5.0093 5.0586 5.6436 5.7886 6.2149 6.3003 6.8662 6.8713 9.2509 9.2542 11.3658 11.4092 12.0930 12.1168 13.4367 13.4695 k = 0.5000 0.2887 0.0779 ( 2572 PWs) bands (ev): -5.1771 -5.1765 -4.4309 -4.4301 0.8918 0.8920 1.9227 1.9455 3.2443 3.2878 3.5389 3.5477 3.8000 3.8016 4.3544 4.4167 4.8286 4.8287 4.9849 5.0373 5.6125 5.7443 6.2150 6.2902 6.8965 6.9010 9.2579 9.2608 11.3713 11.4079 12.1451 12.1706 13.5488 13.5800 k = 0.5000 0.2887 0.0667 ( 2576 PWs) bands (ev): -5.1784 -5.1779 -4.4300 -4.4292 0.9070 0.9070 1.9211 1.9422 3.2245 3.2670 3.5312 3.5357 3.8082 3.8121 4.3901 4.4552 4.8169 4.8193 4.9659 5.0198 5.5804 5.6969 6.2174 6.2816 6.9236 6.9275 9.2659 9.2686 11.3719 11.4023 12.1940 12.2192 13.6718 13.7009 k = 0.5000 0.2887 0.0556 ( 2568 PWs) bands (ev): -5.1796 -5.1791 -4.4291 -4.4285 0.9204 0.9204 1.9207 1.9395 3.2057 3.2449 3.5249 3.5264 3.8165 3.8213 4.4270 4.4918 4.8053 4.8089 4.9526 5.0056 5.5490 5.6487 6.2213 6.2742 6.9470 6.9503 9.2744 9.2767 11.3695 11.3942 12.2383 12.2614 13.8035 13.8304 k = 0.5000 0.2887 0.0445 ( 2566 PWs) bands (ev): -5.1805 -5.1801 -4.4284 -4.4279 0.9318 0.9319 1.9213 1.9372 3.1893 3.2230 3.5196 3.5199 3.8244 3.8290 4.4634 4.5241 4.7944 4.7980 4.9450 4.9940 5.5204 5.6021 6.2260 6.2678 6.9667 6.9693 9.2825 9.2845 11.3658 11.3851 12.2765 12.2963 13.9406 13.9660 k = 0.5000 0.2887 0.0334 ( 2570 PWs) bands (ev): -5.1813 -5.1810 -4.4278 -4.4274 0.9410 0.9411 1.9226 1.9351 3.1763 3.2030 3.5151 3.5161 3.8311 3.8350 4.4974 4.5495 4.7850 4.7880 4.9426 4.9842 5.4969 5.5596 6.2311 6.2620 6.9822 6.9842 9.2897 9.2912 11.3620 11.3764 12.3078 12.3234 14.0731 14.0991 k = 0.5000 0.2887 0.0222 ( 2578 PWs) bands (ev): -5.1818 -5.1816 -4.4274 -4.4271 0.9477 0.9478 1.9245 1.9331 3.1678 3.1862 3.5122 3.5133 3.8364 3.8392 4.5271 4.5657 4.7779 4.7798 4.9449 4.9753 5.4810 5.5235 6.2362 6.2567 6.9935 6.9949 9.2953 9.2963 11.3593 11.3688 12.3314 12.3422 14.1358 14.1453 k = 0.5000 0.2887 0.0111 ( 2580 PWs) bands (ev): -5.1821 -5.1820 -4.4271 -4.4270 0.9518 0.9518 1.9266 1.9310 3.1643 3.1737 3.5109 3.5115 3.8401 3.8415 4.5506 4.5712 4.7735 4.7745 4.9505 4.9666 5.4748 5.4963 6.2413 6.2515 7.0005 7.0012 9.2989 9.2995 11.3583 11.3630 12.3469 12.3524 14.1349 14.1375 k = 0.5000 0.2887-0.0000 ( 2580 PWs) bands (ev): -5.1822 -5.1822 -4.4269 -4.4269 0.9532 0.9532 1.9289 1.9289 3.1663 3.1663 3.5107 3.5107 3.8418 3.8418 4.5659 4.5659 4.7724 4.7724 4.9582 4.9582 5.4798 5.4798 6.2464 6.2464 7.0031 7.0031 9.3004 9.3004 11.3595 11.3595 12.3540 12.3540 14.1335 14.1335 k = 0.3333 0.5774-0.0000 ( 2607 PWs) bands (ev): -4.8772 -4.8748 -4.3597 -4.3589 1.1926 1.1941 2.4394 2.4715 2.5664 2.5898 2.9331 3.0420 3.4050 3.4431 3.9288 4.1743 4.2082 4.5965 4.8821 5.0651 5.3504 5.4858 6.2625 6.3325 6.4011 6.4175 10.1540 10.2419 12.4792 12.4871 13.8108 13.9468 14.3739 14.3859 k = 0.3333 0.5774 0.0111 ( 2616 PWs) bands (ev): -4.8772 -4.8748 -4.3596 -4.3588 1.1921 1.1936 2.4397 2.4720 2.5591 2.5817 2.9360 3.0438 3.4143 3.4521 3.9287 4.1743 4.2067 4.5962 4.8809 5.0609 5.3476 5.4829 6.2673 6.3342 6.4006 6.4188 10.1591 10.2471 12.4691 12.4769 13.7986 13.9338 14.3711 14.3833 k = 0.3333 0.5774 0.0222 ( 2610 PWs) bands (ev): -4.8772 -4.8748 -4.3594 -4.3586 1.1908 1.1922 2.4407 2.4735 2.5385 2.5587 2.9444 3.0493 3.4409 3.4783 3.9285 4.1744 4.2023 4.5953 4.8777 5.0487 5.3394 5.4742 6.2814 6.3389 6.3992 6.4231 10.1744 10.2626 12.4394 12.4470 13.7632 13.8965 14.3629 14.3757 k = 0.3333 0.5774 0.0334 ( 2613 PWs) bands (ev): -4.8772 -4.8748 -4.3589 -4.3581 1.1886 1.1898 2.4413 2.4759 2.5082 2.5239 2.9572 3.0584 3.4821 3.5194 3.9282 4.1746 4.1952 4.5938 4.8726 5.0292 5.3260 5.4597 6.3041 6.3447 6.3968 6.4318 10.1997 10.2883 12.3918 12.3991 13.7078 13.8384 14.3489 14.3628 k = 0.3333 0.5774 0.0445 ( 2619 PWs) bands (ev): -4.8772 -4.8748 -4.3583 -4.3575 1.1857 1.1865 2.4350 2.4774 2.4793 2.4809 2.9739 3.0709 3.5346 3.5723 3.9278 4.1749 4.1856 4.5917 4.8659 5.0034 5.3076 5.4397 6.3345 6.3496 6.3934 6.4466 10.2347 10.3239 12.3286 12.3355 13.6367 13.7642 14.3288 14.3442 k = 0.3333 0.5774 0.0556 ( 2610 PWs) bands (ev): -4.8773 -4.8748 -4.3576 -4.3568 1.1820 1.1825 2.4046 2.4328 2.4667 2.4835 2.9938 3.0869 3.5951 3.6341 3.9272 4.1740 4.1754 4.5889 4.8581 4.9727 5.2847 5.4143 6.3521 6.3715 6.3890 6.4683 10.2792 10.3690 12.2527 12.2591 13.5539 13.6786 14.3019 14.3195 k = 0.3333 0.5774 0.0667 ( 2604 PWs) bands (ev): -4.8773 -4.8749 -4.3567 -4.3559 1.1777 1.1777 2.3586 2.3817 2.4694 2.4886 3.0169 3.1060 3.6607 3.7024 3.9265 4.1610 4.1759 4.5852 4.8495 4.9381 5.2578 5.3838 6.3519 6.3838 6.4137 6.4966 10.3326 10.4233 12.1669 12.1727 13.4631 13.5853 14.2676 14.2880 k = 0.3333 0.5774 0.0779 ( 2592 PWs) bands (ev): -4.8773 -4.8749 -4.3557 -4.3548 1.1724 1.1728 2.3088 2.3296 2.4758 2.4945 3.0430 3.1282 3.7284 3.7752 3.9257 4.1479 4.1766 4.5808 4.8405 4.9009 5.2275 5.3488 6.3494 6.3776 6.4600 6.5302 10.3946 10.4862 12.0738 12.0791 13.3674 13.4874 14.2253 14.2491 k = 0.3333 0.5774 0.0890 ( 2592 PWs) bands (ev): -4.8773 -4.8749 -4.3545 -4.3537 1.1666 1.1675 2.2581 2.2775 2.4837 2.5010 3.0719 3.1530 3.7946 3.8506 3.9247 4.1368 4.1773 4.5754 4.8314 4.8621 5.1944 5.3097 6.3450 6.3704 6.5092 6.5678 10.4647 10.5573 11.9759 11.9806 13.2691 13.3874 14.1741 14.2020 k = 0.3333 0.5774 0.1001 ( 2592 PWs) bands (ev): -4.8774 -4.8750 -4.3533 -4.3525 1.1605 1.1619 2.2080 2.2264 2.4928 2.5081 3.1034 3.1803 3.8543 3.9236 3.9272 4.1322 4.1782 4.5690 4.8224 4.8226 5.1593 5.2672 6.3391 6.3624 6.5603 6.6084 10.5422 10.6359 11.8754 11.8796 13.1704 13.2871 14.1136 14.1459 k = 0.3333 0.5774 0.1112 ( 2598 PWs) bands (ev): -4.8774 -4.8750 -4.3521 -4.3512 1.1542 1.1561 2.1593 2.1771 2.5028 2.5156 3.1373 3.2098 3.8992 3.9224 4.0034 4.1415 4.1792 4.5617 4.7828 4.8143 5.1231 5.2218 6.3320 6.3535 6.6124 6.6508 10.6265 10.7214 11.7742 11.7778 13.0727 13.1882 14.0433 14.0803 k = 0.3333 0.5774 0.1224 ( 2598 PWs) bands (ev): -4.8774 -4.8750 -4.3508 -4.3499 1.1477 1.1502 2.1128 2.1300 2.5134 2.5235 3.1735 3.2410 3.9211 3.9218 4.0777 4.1717 4.1804 4.5537 4.7439 4.8066 5.0868 5.1743 6.3237 6.3438 6.6645 6.6942 10.7170 10.8133 11.6740 11.6771 12.9773 13.0919 13.9632 14.0049 k = 0.3333 0.5774 0.1335 ( 2604 PWs) bands (ev): -4.8775 -4.8751 -4.3495 -4.3486 1.1414 1.1443 2.0688 2.0856 2.5245 2.5316 3.2114 3.2735 3.9196 3.9235 4.1482 4.1818 4.2209 4.5457 4.7062 4.7997 5.0512 5.1254 6.3146 6.3333 6.7158 6.7378 10.8130 10.9108 11.5763 11.5790 12.8856 12.9993 13.8737 13.9200 k = 0.3333 0.5774 0.1446 ( 2601 PWs) bands (ev): -4.8775 -4.8751 -4.3482 -4.3473 1.1351 1.1386 2.0278 2.0442 2.5358 2.5398 3.2509 3.3070 3.9127 3.9182 4.1833 4.2121 4.2803 4.5394 4.6703 4.7935 5.0173 5.0758 6.3046 6.3222 6.7657 6.7807 10.9138 11.0132 11.4824 11.4849 12.7983 12.9114 13.7754 13.8260 k = 0.3333 0.5774 0.1557 ( 2604 PWs) bands (ev): -4.8775 -4.8752 -4.3469 -4.3460 1.1292 1.1331 1.9899 2.0061 2.5472 2.5478 3.2915 3.3407 3.8959 3.9167 4.1852 4.2652 4.3432 4.5379 4.6365 4.7883 4.9859 5.0263 6.2941 6.3106 6.8133 6.8222 11.0183 11.1197 11.3936 11.3962 12.7165 12.8291 13.6697 13.7240 k = 0.3333 0.5774 0.1669 ( 2598 PWs) bands (ev): -4.8776 -4.8752 -4.3457 -4.3448 1.1236 1.1279 1.9556 1.9715 2.5557 2.5583 3.3325 3.3743 3.8766 3.9152 4.1872 4.3017 4.4054 4.5462 4.6053 4.7839 4.9577 4.9778 6.2832 6.2988 6.8580 6.8615 11.1247 11.2294 11.3111 11.3148 12.6409 12.7531 13.5582 13.6154 k = 0.3333 0.5774 0.1780 ( 2583 PWs) bands (ev): -4.8776 -4.8752 -4.3445 -4.3437 1.1184 1.1231 1.9248 1.9407 2.5631 2.5690 3.3733 3.4069 3.8568 3.9138 4.1895 4.3176 4.4645 4.5675 4.5769 4.7806 4.9311 4.9333 6.2723 6.2870 6.8981 6.8992 11.2117 11.2357 11.2620 11.3413 12.5723 12.6841 13.4428 13.5021 k = 0.3333 0.5774 0.1891 ( 2583 PWs) bands (ev): -4.8776 -4.8753 -4.3435 -4.3427 1.1138 1.1188 1.8979 1.9136 2.5699 2.5790 3.4131 3.4377 3.8378 3.9125 4.1920 4.3156 4.5186 4.5516 4.5990 4.7782 4.8871 4.9128 6.2616 6.2755 6.9312 6.9362 11.1645 11.1683 11.3519 11.4538 12.5114 12.6229 13.3258 13.3864 k = 0.3333 0.5774 0.2002 ( 2583 PWs) bands (ev): -4.8777 -4.8753 -4.3426 -4.3417 1.1097 1.1151 1.8750 1.8905 2.5760 2.5880 3.4509 3.4660 3.8205 3.9113 4.1946 4.3023 4.5297 4.5661 4.6342 4.7770 4.8470 4.8964 6.2515 6.2646 6.9603 6.9686 11.1074 11.1099 11.4591 11.5650 12.4587 12.5699 13.2101 13.2711 k = 0.3333 0.5774 0.2114 ( 2577 PWs) bands (ev): -4.8777 -4.8753 -4.3418 -4.3410 1.1064 1.1120 1.8560 1.8715 2.5812 2.5958 3.4854 3.4909 3.8054 3.9103 4.1972 4.2839 4.5114 4.6059 4.6676 4.7769 4.8119 4.8839 6.2424 6.2549 6.9849 6.9958 11.0589 11.0612 11.5626 11.6719 12.4148 12.5258 13.0994 13.1598 k = 0.3333 0.5774 0.2225 ( 2577 PWs) bands (ev): -4.8777 -4.8753 -4.3412 -4.3404 1.1037 1.1095 1.8412 1.8566 2.5854 2.6022 3.5114 3.5150 3.7932 3.9096 4.1997 4.2647 4.4969 4.6369 4.6956 4.7781 4.7829 4.8752 6.2347 6.2467 7.0045 7.0174 11.0203 11.0226 11.6572 11.7701 12.3801 12.4909 12.9988 13.0576 k = 0.3333 0.5774 0.2336 ( 2586 PWs) bands (ev): -4.8777 -4.8753 -4.3408 -4.3399 1.1017 1.1077 1.8306 1.8460 2.5885 2.6069 3.5267 3.5380 3.7841 3.9090 4.2017 4.2482 4.4864 4.6586 4.7163 4.7612 4.7800 4.8697 6.2289 6.2405 7.0187 7.0331 10.9923 10.9946 11.7360 11.8526 12.3551 12.4656 12.9155 12.9720 k = 0.3333 0.5774 0.2447 ( 2586 PWs) bands (ev): -4.8777 -4.8754 -4.3405 -4.3396 1.1006 1.1066 1.8242 1.8395 2.5904 2.6097 3.5362 3.5526 3.7786 3.9087 4.2030 4.2371 4.4800 4.6711 4.7289 4.7477 4.7819 4.8670 6.2253 6.2367 7.0274 7.0426 10.9754 10.9778 11.7897 11.9095 12.3400 12.4502 12.8589 12.9132 k = 0.3333 0.5774 0.2558 ( 2580 PWs) bands (ev): -4.8777 -4.8754 -4.3404 -4.3396 1.1002 1.1062 1.8220 1.8374 2.5910 2.6107 3.5394 3.5577 3.7768 3.9086 4.2035 4.2332 4.4779 4.6752 4.7330 4.7432 4.7828 4.8661 6.2240 6.2354 7.0303 7.0458 10.9698 10.9721 11.8090 11.9301 12.3349 12.4450 12.8386 12.8920 Writing output data file AlAgS2.save init_run : 4.03s CPU 13.75s WALL ( 1 calls) electrons : 365.51s CPU 371.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.39s CPU 1.77s WALL ( 1 calls) Called by electrons: c_bands : 365.50s CPU 371.35s WALL ( 1 calls) v_of_rho : 0.12s CPU 1.25s WALL ( 1 calls) v_h : 0.10s CPU 0.10s WALL ( 1 calls) v_xc : 0.03s CPU 0.62s WALL ( 1 calls) newd : 0.23s CPU 0.59s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.27s WALL ( 362 calls) cegterg : 338.83s CPU 341.42s WALL ( 742 calls) Called by sum_band: Called by *egterg: h_psi : 163.70s CPU 169.88s WALL ( 12372 calls) s_psi : 23.28s CPU 23.79s WALL ( 12372 calls) g_psi : 0.30s CPU 0.38s WALL ( 11268 calls) cdiaghg : 114.62s CPU 112.56s WALL ( 11630 calls) cegterg:over : 25.22s CPU 22.50s WALL ( 11268 calls) cegterg:upda : 2.84s CPU 5.04s WALL ( 11268 calls) cegterg:last : 2.93s CPU 3.60s WALL ( 2057 calls) Called by h_psi: h_psi:vloc : 123.32s CPU 128.78s WALL ( 12372 calls) h_psi:vnl : 40.29s CPU 40.75s WALL ( 12372 calls) add_vuspsi : 14.32s CPU 17.59s WALL ( 12372 calls) General routines calbec : 25.93s CPU 23.02s WALL ( 12372 calls) fft : 0.19s CPU 1.25s WALL ( 15 calls) fftw : 119.21s CPU 123.02s WALL ( 829624 calls) davcio : 0.03s CPU 1.42s WALL ( 724 calls) Parallel routines fft_scatter : 76.02s CPU 76.12s WALL ( 829639 calls) PWSCF : 6m48.99s CPU 7m57.02s WALL This run was terminated on: 18:16:28 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=