Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./PtS2.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 13 4 1540 354 58 Max 38 14 5 1545 366 65 Sum 1333 499 151 55539 12981 2187 bravais-lattice index = 14 lattice parameter (alat) = 6.6707 a.u. unit-cell volume = 364.8499 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.670733 celldm(2)= 1.000000 celldm(3)= 1.419263 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 1.419263 ) 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 0.704591 ) PseudoPot. # 1 for S read from file: /users/gautes/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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 389 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 2) = ( 0.0096154 0.0055514 -0.0000000), wk = 0.0025707 k( 3) = ( 0.0192308 0.0111029 -0.0000000), wk = 0.0025707 k( 4) = ( 0.0288462 0.0166543 -0.0000000), wk = 0.0025707 k( 5) = ( 0.0384615 0.0222058 -0.0000000), wk = 0.0025707 k( 6) = ( 0.0480769 0.0277572 -0.0000000), wk = 0.0025707 k( 7) = ( 0.0576923 0.0333087 -0.0000000), wk = 0.0025707 k( 8) = ( 0.0673077 0.0388601 -0.0000000), wk = 0.0025707 k( 9) = ( 0.0769231 0.0444116 -0.0000000), wk = 0.0025707 k( 10) = ( 0.0865385 0.0499630 -0.0000000), wk = 0.0025707 k( 11) = ( 0.0961538 0.0555145 -0.0000000), wk = 0.0025707 k( 12) = ( 0.1057692 0.0610659 -0.0000000), wk = 0.0025707 k( 13) = ( 0.1153846 0.0666173 -0.0000000), wk = 0.0025707 k( 14) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0025707 k( 15) = ( 0.1346154 0.0777202 -0.0000000), wk = 0.0025707 k( 16) = ( 0.1442308 0.0832717 -0.0000000), wk = 0.0025707 k( 17) = ( 0.1538461 0.0888231 -0.0000000), wk = 0.0025707 k( 18) = ( 0.1634615 0.0943746 -0.0000000), wk = 0.0025707 k( 19) = ( 0.1730769 0.0999260 -0.0000000), wk = 0.0025707 k( 20) = ( 0.1826923 0.1054775 -0.0000000), wk = 0.0025707 k( 21) = ( 0.1923077 0.1110289 -0.0000000), wk = 0.0025707 k( 22) = ( 0.2019231 0.1165803 -0.0000000), wk = 0.0025707 k( 23) = ( 0.2115385 0.1221318 -0.0000000), wk = 0.0025707 k( 24) = ( 0.2211539 0.1276832 -0.0000000), wk = 0.0025707 k( 25) = ( 0.2307692 0.1332347 -0.0000000), wk = 0.0025707 k( 26) = ( 0.2403846 0.1387861 -0.0000000), wk = 0.0025707 k( 27) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0025707 k( 28) = ( 0.2596154 0.1498890 -0.0000000), wk = 0.0025707 k( 29) = ( 0.2692308 0.1554405 -0.0000000), wk = 0.0025707 k( 30) = ( 0.2788462 0.1609919 -0.0000000), wk = 0.0025707 k( 31) = ( 0.2884615 0.1665433 -0.0000000), wk = 0.0025707 k( 32) = ( 0.2980769 0.1720948 -0.0000000), wk = 0.0025707 k( 33) = ( 0.3076923 0.1776462 -0.0000000), wk = 0.0025707 k( 34) = ( 0.3173077 0.1831977 -0.0000000), wk = 0.0025707 k( 35) = ( 0.3269231 0.1887491 -0.0000000), wk = 0.0025707 k( 36) = ( 0.3365385 0.1943006 -0.0000000), wk = 0.0025707 k( 37) = ( 0.3461538 0.1998520 -0.0000000), wk = 0.0025707 k( 38) = ( 0.3557692 0.2054035 -0.0000000), wk = 0.0025707 k( 39) = ( 0.3653846 0.2109549 -0.0000000), wk = 0.0025707 k( 40) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0025707 k( 41) = ( 0.3846154 0.2220578 -0.0000000), wk = 0.0025707 k( 42) = ( 0.3942308 0.2276092 -0.0000000), wk = 0.0025707 k( 43) = ( 0.4038462 0.2331607 -0.0000000), wk = 0.0025707 k( 44) = ( 0.4134615 0.2387121 -0.0000000), wk = 0.0025707 k( 45) = ( 0.4230769 0.2442636 -0.0000000), wk = 0.0025707 k( 46) = ( 0.4326923 0.2498150 -0.0000000), wk = 0.0025707 k( 47) = ( 0.4423077 0.2553665 -0.0000000), wk = 0.0025707 k( 48) = ( 0.4519231 0.2609179 -0.0000000), wk = 0.0025707 k( 49) = ( 0.4615385 0.2664694 -0.0000000), wk = 0.0025707 k( 50) = ( 0.4711538 0.2720208 -0.0000000), wk = 0.0025707 k( 51) = ( 0.4807692 0.2775722 -0.0000000), wk = 0.0025707 k( 52) = ( 0.4903846 0.2831237 -0.0000000), wk = 0.0025707 k( 53) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025707 k( 54) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025707 k( 55) = ( 0.4944444 0.2982976 -0.0000000), wk = 0.0025707 k( 56) = ( 0.4888889 0.3079201 -0.0000000), wk = 0.0025707 k( 57) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0025707 k( 58) = ( 0.4777778 0.3271651 -0.0000000), wk = 0.0025707 k( 59) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0025707 k( 60) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0025707 k( 61) = ( 0.4611111 0.3560327 -0.0000000), wk = 0.0025707 k( 62) = ( 0.4555556 0.3656552 -0.0000000), wk = 0.0025707 k( 63) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0025707 k( 64) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0025707 k( 65) = ( 0.4388889 0.3945227 -0.0000000), wk = 0.0025707 k( 66) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0025707 k( 67) = ( 0.4277778 0.4137677 -0.0000000), wk = 0.0025707 k( 68) = ( 0.4222222 0.4233902 -0.0000000), wk = 0.0025707 k( 69) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0025707 k( 70) = ( 0.4111111 0.4426352 -0.0000000), wk = 0.0025707 k( 71) = ( 0.4055556 0.4522577 -0.0000000), wk = 0.0025707 k( 72) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0025707 k( 73) = ( 0.3944444 0.4715027 -0.0000000), wk = 0.0025707 k( 74) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0025707 k( 75) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0025707 k( 76) = ( 0.3777778 0.5003702 -0.0000000), wk = 0.0025707 k( 77) = ( 0.3722222 0.5099927 -0.0000000), wk = 0.0025707 k( 78) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0025707 k( 79) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0025707 k( 80) = ( 0.3555556 0.5388603 -0.0000000), wk = 0.0025707 k( 81) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0025707 k( 82) = ( 0.3444444 0.5581053 -0.0000000), wk = 0.0025707 k( 83) = ( 0.3388889 0.5677278 -0.0000000), wk = 0.0025707 k( 84) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025707 k( 85) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025707 k( 86) = ( 0.3277778 0.5677278 -0.0000000), wk = 0.0025707 k( 87) = ( 0.3222222 0.5581053 -0.0000000), wk = 0.0025707 k( 88) = ( 0.3166667 0.5484828 -0.0000000), wk = 0.0025707 k( 89) = ( 0.3111111 0.5388602 -0.0000000), wk = 0.0025707 k( 90) = ( 0.3055556 0.5292378 -0.0000000), wk = 0.0025707 k( 91) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0025707 k( 92) = ( 0.2944444 0.5099927 -0.0000000), wk = 0.0025707 k( 93) = ( 0.2888889 0.5003702 -0.0000000), wk = 0.0025707 k( 94) = ( 0.2833333 0.4907477 -0.0000000), wk = 0.0025707 k( 95) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0025707 k( 96) = ( 0.2722222 0.4715027 -0.0000000), wk = 0.0025707 k( 97) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0025707 k( 98) = ( 0.2611111 0.4522577 -0.0000000), wk = 0.0025707 k( 99) = ( 0.2555556 0.4426352 -0.0000000), wk = 0.0025707 k( 100) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0025707 k( 101) = ( 0.2444444 0.4233902 -0.0000000), wk = 0.0025707 k( 102) = ( 0.2388889 0.4137677 -0.0000000), wk = 0.0025707 k( 103) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0025707 k( 104) = ( 0.2277778 0.3945227 -0.0000000), wk = 0.0025707 k( 105) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0025707 k( 106) = ( 0.2166667 0.3752777 -0.0000000), wk = 0.0025707 k( 107) = ( 0.2111111 0.3656552 -0.0000000), wk = 0.0025707 k( 108) = ( 0.2055556 0.3560327 -0.0000000), wk = 0.0025707 k( 109) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0025707 k( 110) = ( 0.1944444 0.3367876 -0.0000000), wk = 0.0025707 k( 111) = ( 0.1888889 0.3271652 -0.0000000), wk = 0.0025707 k( 112) = ( 0.1833333 0.3175426 -0.0000000), wk = 0.0025707 k( 113) = ( 0.1777778 0.3079201 -0.0000000), wk = 0.0025707 k( 114) = ( 0.1722222 0.2982976 -0.0000000), wk = 0.0025707 k( 115) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0025707 k( 116) = ( 0.1611111 0.2790526 -0.0000000), wk = 0.0025707 k( 117) = ( 0.1555556 0.2694301 -0.0000000), wk = 0.0025707 k( 118) = ( 0.1500000 0.2598076 -0.0000000), wk = 0.0025707 k( 119) = ( 0.1444444 0.2501851 -0.0000000), wk = 0.0025707 k( 120) = ( 0.1388889 0.2405626 -0.0000000), wk = 0.0025707 k( 121) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0025707 k( 122) = ( 0.1277778 0.2213176 -0.0000000), wk = 0.0025707 k( 123) = ( 0.1222222 0.2116951 -0.0000000), wk = 0.0025707 k( 124) = ( 0.1166667 0.2020726 -0.0000000), wk = 0.0025707 k( 125) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0025707 k( 126) = ( 0.1055556 0.1828276 -0.0000000), wk = 0.0025707 k( 127) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0025707 k( 128) = ( 0.0944444 0.1635826 -0.0000000), wk = 0.0025707 k( 129) = ( 0.0888889 0.1539601 -0.0000000), wk = 0.0025707 k( 130) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0025707 k( 131) = ( 0.0777778 0.1347151 -0.0000000), wk = 0.0025707 k( 132) = ( 0.0722222 0.1250926 -0.0000000), wk = 0.0025707 k( 133) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0025707 k( 134) = ( 0.0611111 0.1058475 -0.0000000), wk = 0.0025707 k( 135) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0025707 k( 136) = ( 0.0500000 0.0866025 -0.0000000), wk = 0.0025707 k( 137) = ( 0.0444444 0.0769800 -0.0000000), wk = 0.0025707 k( 138) = ( 0.0388889 0.0673575 -0.0000000), wk = 0.0025707 k( 139) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0025707 k( 140) = ( 0.0277778 0.0481125 -0.0000000), wk = 0.0025707 k( 141) = ( 0.0222222 0.0384900 -0.0000000), wk = 0.0025707 k( 142) = ( 0.0166667 0.0288675 -0.0000000), wk = 0.0025707 k( 143) = ( 0.0111111 0.0192450 -0.0000000), wk = 0.0025707 k( 144) = ( 0.0055556 0.0096225 -0.0000000), wk = 0.0025707 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 147) = ( 0.0000000 0.0000000 0.0110092), wk = 0.0025707 k( 148) = ( 0.0000000 0.0000000 0.0220185), wk = 0.0025707 k( 149) = ( 0.0000000 0.0000000 0.0330277), wk = 0.0025707 k( 150) = ( 0.0000000 0.0000000 0.0440369), wk = 0.0025707 k( 151) = ( 0.0000000 0.0000000 0.0550462), wk = 0.0025707 k( 152) = ( 0.0000000 0.0000000 0.0660554), wk = 0.0025707 k( 153) = ( 0.0000000 0.0000000 0.0770646), wk = 0.0025707 k( 154) = ( 0.0000000 0.0000000 0.0880739), wk = 0.0025707 k( 155) = ( 0.0000000 0.0000000 0.0990831), wk = 0.0025707 k( 156) = ( 0.0000000 0.0000000 0.1100923), wk = 0.0025707 k( 157) = ( 0.0000000 0.0000000 0.1211015), wk = 0.0025707 k( 158) = ( 0.0000000 0.0000000 0.1321108), wk = 0.0025707 k( 159) = ( 0.0000000 0.0000000 0.1431200), wk = 0.0025707 k( 160) = ( 0.0000000 0.0000000 0.1541292), wk = 0.0025707 k( 161) = ( 0.0000000 0.0000000 0.1651385), wk = 0.0025707 k( 162) = ( 0.0000000 0.0000000 0.1761477), wk = 0.0025707 k( 163) = ( 0.0000000 0.0000000 0.1871569), wk = 0.0025707 k( 164) = ( 0.0000000 0.0000000 0.1981662), wk = 0.0025707 k( 165) = ( 0.0000000 0.0000000 0.2091754), wk = 0.0025707 k( 166) = ( 0.0000000 0.0000000 0.2201846), wk = 0.0025707 k( 167) = ( 0.0000000 0.0000000 0.2311939), wk = 0.0025707 k( 168) = ( 0.0000000 0.0000000 0.2422031), wk = 0.0025707 k( 169) = ( 0.0000000 0.0000000 0.2532123), wk = 0.0025707 k( 170) = ( 0.0000000 0.0000000 0.2642216), wk = 0.0025707 k( 171) = ( 0.0000000 0.0000000 0.2752308), wk = 0.0025707 k( 172) = ( 0.0000000 0.0000000 0.2862400), wk = 0.0025707 k( 173) = ( 0.0000000 0.0000000 0.2972493), wk = 0.0025707 k( 174) = ( 0.0000000 0.0000000 0.3082585), wk = 0.0025707 k( 175) = ( 0.0000000 0.0000000 0.3192677), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.3302769), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.3412862), wk = 0.0025707 k( 178) = ( 0.0000000 0.0000000 0.3522954), wk = 0.0025707 k( 179) = ( 0.0000000 0.0000000 0.3522954), wk = 0.0025707 k( 180) = ( 0.0096154 0.0055514 0.3522954), wk = 0.0025707 k( 181) = ( 0.0192308 0.0111029 0.3522954), wk = 0.0025707 k( 182) = ( 0.0288462 0.0166543 0.3522954), wk = 0.0025707 k( 183) = ( 0.0384615 0.0222058 0.3522954), wk = 0.0025707 k( 184) = ( 0.0480769 0.0277572 0.3522954), wk = 0.0025707 k( 185) = ( 0.0576923 0.0333087 0.3522954), wk = 0.0025707 k( 186) = ( 0.0673077 0.0388601 0.3522954), wk = 0.0025707 k( 187) = ( 0.0769231 0.0444116 0.3522954), wk = 0.0025707 k( 188) = ( 0.0865385 0.0499630 0.3522954), wk = 0.0025707 k( 189) = ( 0.0961538 0.0555145 0.3522954), wk = 0.0025707 k( 190) = ( 0.1057692 0.0610659 0.3522954), wk = 0.0025707 k( 191) = ( 0.1153846 0.0666173 0.3522954), wk = 0.0025707 k( 192) = ( 0.1250000 0.0721688 0.3522954), wk = 0.0025707 k( 193) = ( 0.1346154 0.0777202 0.3522954), wk = 0.0025707 k( 194) = ( 0.1442308 0.0832717 0.3522954), wk = 0.0025707 k( 195) = ( 0.1538461 0.0888231 0.3522954), wk = 0.0025707 k( 196) = ( 0.1634615 0.0943746 0.3522954), wk = 0.0025707 k( 197) = ( 0.1730769 0.0999260 0.3522954), wk = 0.0025707 k( 198) = ( 0.1826923 0.1054775 0.3522954), wk = 0.0025707 k( 199) = ( 0.1923077 0.1110289 0.3522954), wk = 0.0025707 k( 200) = ( 0.2019231 0.1165803 0.3522954), wk = 0.0025707 k( 201) = ( 0.2115385 0.1221318 0.3522954), wk = 0.0025707 k( 202) = ( 0.2211539 0.1276832 0.3522954), wk = 0.0025707 k( 203) = ( 0.2307692 0.1332347 0.3522954), wk = 0.0025707 k( 204) = ( 0.2403846 0.1387861 0.3522954), wk = 0.0025707 k( 205) = ( 0.2500000 0.1443376 0.3522954), wk = 0.0025707 k( 206) = ( 0.2596154 0.1498890 0.3522954), wk = 0.0025707 k( 207) = ( 0.2692308 0.1554405 0.3522954), wk = 0.0025707 k( 208) = ( 0.2788462 0.1609919 0.3522954), wk = 0.0025707 k( 209) = ( 0.2884615 0.1665433 0.3522954), wk = 0.0025707 k( 210) = ( 0.2980769 0.1720948 0.3522954), wk = 0.0025707 k( 211) = ( 0.3076923 0.1776462 0.3522954), wk = 0.0025707 k( 212) = ( 0.3173077 0.1831977 0.3522954), wk = 0.0025707 k( 213) = ( 0.3269231 0.1887491 0.3522954), wk = 0.0025707 k( 214) = ( 0.3365385 0.1943006 0.3522954), wk = 0.0025707 k( 215) = ( 0.3461538 0.1998520 0.3522954), wk = 0.0025707 k( 216) = ( 0.3557692 0.2054035 0.3522954), wk = 0.0025707 k( 217) = ( 0.3653846 0.2109549 0.3522954), wk = 0.0025707 k( 218) = ( 0.3750000 0.2165064 0.3522954), wk = 0.0025707 k( 219) = ( 0.3846154 0.2220578 0.3522954), wk = 0.0025707 k( 220) = ( 0.3942308 0.2276092 0.3522954), wk = 0.0025707 k( 221) = ( 0.4038462 0.2331607 0.3522954), wk = 0.0025707 k( 222) = ( 0.4134615 0.2387121 0.3522954), wk = 0.0025707 k( 223) = ( 0.4230769 0.2442636 0.3522954), wk = 0.0025707 k( 224) = ( 0.4326923 0.2498150 0.3522954), wk = 0.0025707 k( 225) = ( 0.4423077 0.2553665 0.3522954), wk = 0.0025707 k( 226) = ( 0.4519231 0.2609179 0.3522954), wk = 0.0025707 k( 227) = ( 0.4615385 0.2664694 0.3522954), wk = 0.0025707 k( 228) = ( 0.4711538 0.2720208 0.3522954), wk = 0.0025707 k( 229) = ( 0.4807692 0.2775722 0.3522954), wk = 0.0025707 k( 230) = ( 0.4903846 0.2831237 0.3522954), wk = 0.0025707 k( 231) = ( 0.5000000 0.2886751 0.3522954), wk = 0.0025707 k( 232) = ( 0.5000000 0.2886751 0.3522954), wk = 0.0025707 k( 233) = ( 0.4944444 0.2982976 0.3522954), wk = 0.0025707 k( 234) = ( 0.4888889 0.3079201 0.3522954), wk = 0.0025707 k( 235) = ( 0.4833333 0.3175426 0.3522954), wk = 0.0025707 k( 236) = ( 0.4777778 0.3271651 0.3522954), wk = 0.0025707 k( 237) = ( 0.4722222 0.3367877 0.3522954), wk = 0.0025707 k( 238) = ( 0.4666667 0.3464102 0.3522954), wk = 0.0025707 k( 239) = ( 0.4611111 0.3560327 0.3522954), wk = 0.0025707 k( 240) = ( 0.4555556 0.3656552 0.3522954), wk = 0.0025707 k( 241) = ( 0.4500000 0.3752777 0.3522954), wk = 0.0025707 k( 242) = ( 0.4444444 0.3849002 0.3522954), wk = 0.0025707 k( 243) = ( 0.4388889 0.3945227 0.3522954), wk = 0.0025707 k( 244) = ( 0.4333333 0.4041452 0.3522954), wk = 0.0025707 k( 245) = ( 0.4277778 0.4137677 0.3522954), wk = 0.0025707 k( 246) = ( 0.4222222 0.4233902 0.3522954), wk = 0.0025707 k( 247) = ( 0.4166667 0.4330127 0.3522954), wk = 0.0025707 k( 248) = ( 0.4111111 0.4426352 0.3522954), wk = 0.0025707 k( 249) = ( 0.4055556 0.4522577 0.3522954), wk = 0.0025707 k( 250) = ( 0.4000000 0.4618802 0.3522954), wk = 0.0025707 k( 251) = ( 0.3944444 0.4715027 0.3522954), wk = 0.0025707 k( 252) = ( 0.3888889 0.4811252 0.3522954), wk = 0.0025707 k( 253) = ( 0.3833333 0.4907477 0.3522954), wk = 0.0025707 k( 254) = ( 0.3777778 0.5003702 0.3522954), wk = 0.0025707 k( 255) = ( 0.3722222 0.5099927 0.3522954), wk = 0.0025707 k( 256) = ( 0.3666667 0.5196152 0.3522954), wk = 0.0025707 k( 257) = ( 0.3611111 0.5292377 0.3522954), wk = 0.0025707 k( 258) = ( 0.3555556 0.5388603 0.3522954), wk = 0.0025707 k( 259) = ( 0.3500000 0.5484828 0.3522954), wk = 0.0025707 k( 260) = ( 0.3444444 0.5581053 0.3522954), wk = 0.0025707 k( 261) = ( 0.3388889 0.5677278 0.3522954), wk = 0.0025707 k( 262) = ( 0.3333333 0.5773503 0.3522954), wk = 0.0025707 k( 263) = ( 0.3333333 0.5773503 0.3522954), wk = 0.0025707 k( 264) = ( 0.3277778 0.5677278 0.3522954), wk = 0.0025707 k( 265) = ( 0.3222222 0.5581053 0.3522954), wk = 0.0025707 k( 266) = ( 0.3166667 0.5484828 0.3522954), wk = 0.0025707 k( 267) = ( 0.3111111 0.5388602 0.3522954), wk = 0.0025707 k( 268) = ( 0.3055556 0.5292378 0.3522954), wk = 0.0025707 k( 269) = ( 0.3000000 0.5196152 0.3522954), wk = 0.0025707 k( 270) = ( 0.2944444 0.5099927 0.3522954), wk = 0.0025707 k( 271) = ( 0.2888889 0.5003702 0.3522954), wk = 0.0025707 k( 272) = ( 0.2833333 0.4907477 0.3522954), wk = 0.0025707 k( 273) = ( 0.2777778 0.4811252 0.3522954), wk = 0.0025707 k( 274) = ( 0.2722222 0.4715027 0.3522954), wk = 0.0025707 k( 275) = ( 0.2666667 0.4618802 0.3522954), wk = 0.0025707 k( 276) = ( 0.2611111 0.4522577 0.3522954), wk = 0.0025707 k( 277) = ( 0.2555556 0.4426352 0.3522954), wk = 0.0025707 k( 278) = ( 0.2500000 0.4330127 0.3522954), wk = 0.0025707 k( 279) = ( 0.2444444 0.4233902 0.3522954), wk = 0.0025707 k( 280) = ( 0.2388889 0.4137677 0.3522954), wk = 0.0025707 k( 281) = ( 0.2333333 0.4041452 0.3522954), wk = 0.0025707 k( 282) = ( 0.2277778 0.3945227 0.3522954), wk = 0.0025707 k( 283) = ( 0.2222222 0.3849002 0.3522954), wk = 0.0025707 k( 284) = ( 0.2166667 0.3752777 0.3522954), wk = 0.0025707 k( 285) = ( 0.2111111 0.3656552 0.3522954), wk = 0.0025707 k( 286) = ( 0.2055556 0.3560327 0.3522954), wk = 0.0025707 k( 287) = ( 0.2000000 0.3464102 0.3522954), wk = 0.0025707 k( 288) = ( 0.1944444 0.3367876 0.3522954), wk = 0.0025707 k( 289) = ( 0.1888889 0.3271652 0.3522954), wk = 0.0025707 k( 290) = ( 0.1833333 0.3175426 0.3522954), wk = 0.0025707 k( 291) = ( 0.1777778 0.3079201 0.3522954), wk = 0.0025707 k( 292) = ( 0.1722222 0.2982976 0.3522954), wk = 0.0025707 k( 293) = ( 0.1666667 0.2886751 0.3522954), wk = 0.0025707 k( 294) = ( 0.1611111 0.2790526 0.3522954), wk = 0.0025707 k( 295) = ( 0.1555556 0.2694301 0.3522954), wk = 0.0025707 k( 296) = ( 0.1500000 0.2598076 0.3522954), wk = 0.0025707 k( 297) = ( 0.1444444 0.2501851 0.3522954), wk = 0.0025707 k( 298) = ( 0.1388889 0.2405626 0.3522954), wk = 0.0025707 k( 299) = ( 0.1333333 0.2309401 0.3522954), wk = 0.0025707 k( 300) = ( 0.1277778 0.2213176 0.3522954), wk = 0.0025707 k( 301) = ( 0.1222222 0.2116951 0.3522954), wk = 0.0025707 k( 302) = ( 0.1166667 0.2020726 0.3522954), wk = 0.0025707 k( 303) = ( 0.1111111 0.1924501 0.3522954), wk = 0.0025707 k( 304) = ( 0.1055556 0.1828276 0.3522954), wk = 0.0025707 k( 305) = ( 0.1000000 0.1732051 0.3522954), wk = 0.0025707 k( 306) = ( 0.0944444 0.1635826 0.3522954), wk = 0.0025707 k( 307) = ( 0.0888889 0.1539601 0.3522954), wk = 0.0025707 k( 308) = ( 0.0833333 0.1443376 0.3522954), wk = 0.0025707 k( 309) = ( 0.0777778 0.1347151 0.3522954), wk = 0.0025707 k( 310) = ( 0.0722222 0.1250926 0.3522954), wk = 0.0025707 k( 311) = ( 0.0666667 0.1154701 0.3522954), wk = 0.0025707 k( 312) = ( 0.0611111 0.1058475 0.3522954), wk = 0.0025707 k( 313) = ( 0.0555556 0.0962251 0.3522954), wk = 0.0025707 k( 314) = ( 0.0500000 0.0866025 0.3522954), wk = 0.0025707 k( 315) = ( 0.0444444 0.0769800 0.3522954), wk = 0.0025707 k( 316) = ( 0.0388889 0.0673575 0.3522954), wk = 0.0025707 k( 317) = ( 0.0333333 0.0577350 0.3522954), wk = 0.0025707 k( 318) = ( 0.0277778 0.0481125 0.3522954), wk = 0.0025707 k( 319) = ( 0.0222222 0.0384900 0.3522954), wk = 0.0025707 k( 320) = ( 0.0166667 0.0288675 0.3522954), wk = 0.0025707 k( 321) = ( 0.0111111 0.0192450 0.3522954), wk = 0.0025707 k( 322) = ( 0.0055556 0.0096225 0.3522954), wk = 0.0025707 k( 323) = ( 0.0000000 0.0000000 0.3522954), wk = 0.0025707 k( 324) = ( 0.5000000 0.2886751 0.3522954), wk = 0.0025707 k( 325) = ( 0.5000000 0.2886751 0.3412862), wk = 0.0025707 k( 326) = ( 0.5000000 0.2886751 0.3302769), wk = 0.0025707 k( 327) = ( 0.5000000 0.2886751 0.3192677), wk = 0.0025707 k( 328) = ( 0.5000000 0.2886751 0.3082585), wk = 0.0025707 k( 329) = ( 0.5000000 0.2886751 0.2972493), wk = 0.0025707 k( 330) = ( 0.5000000 0.2886751 0.2862400), wk = 0.0025707 k( 331) = ( 0.5000000 0.2886751 0.2752308), wk = 0.0025707 k( 332) = ( 0.5000000 0.2886751 0.2642216), wk = 0.0025707 k( 333) = ( 0.5000000 0.2886751 0.2532123), wk = 0.0025707 k( 334) = ( 0.5000000 0.2886751 0.2422031), wk = 0.0025707 k( 335) = ( 0.5000000 0.2886751 0.2311939), wk = 0.0025707 k( 336) = ( 0.5000000 0.2886751 0.2201846), wk = 0.0025707 k( 337) = ( 0.5000000 0.2886751 0.2091754), wk = 0.0025707 k( 338) = ( 0.5000000 0.2886751 0.1981662), wk = 0.0025707 k( 339) = ( 0.5000000 0.2886751 0.1871569), wk = 0.0025707 k( 340) = ( 0.5000000 0.2886751 0.1761477), wk = 0.0025707 k( 341) = ( 0.5000000 0.2886751 0.1651385), wk = 0.0025707 k( 342) = ( 0.5000000 0.2886751 0.1541292), wk = 0.0025707 k( 343) = ( 0.5000000 0.2886751 0.1431200), wk = 0.0025707 k( 344) = ( 0.5000000 0.2886751 0.1321108), wk = 0.0025707 k( 345) = ( 0.5000000 0.2886751 0.1211015), wk = 0.0025707 k( 346) = ( 0.5000000 0.2886751 0.1100923), wk = 0.0025707 k( 347) = ( 0.5000000 0.2886751 0.0990831), wk = 0.0025707 k( 348) = ( 0.5000000 0.2886751 0.0880739), wk = 0.0025707 k( 349) = ( 0.5000000 0.2886751 0.0770646), wk = 0.0025707 k( 350) = ( 0.5000000 0.2886751 0.0660554), wk = 0.0025707 k( 351) = ( 0.5000000 0.2886751 0.0550462), wk = 0.0025707 k( 352) = ( 0.5000000 0.2886751 0.0440369), wk = 0.0025707 k( 353) = ( 0.5000000 0.2886751 0.0330277), wk = 0.0025707 k( 354) = ( 0.5000000 0.2886751 0.0220185), wk = 0.0025707 k( 355) = ( 0.5000000 0.2886751 0.0110092), wk = 0.0025707 k( 356) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025707 k( 357) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025707 k( 358) = ( 0.3333333 0.5773503 0.0110092), wk = 0.0025707 k( 359) = ( 0.3333333 0.5773503 0.0220185), wk = 0.0025707 k( 360) = ( 0.3333333 0.5773503 0.0330277), wk = 0.0025707 k( 361) = ( 0.3333333 0.5773503 0.0440369), wk = 0.0025707 k( 362) = ( 0.3333333 0.5773503 0.0550462), wk = 0.0025707 k( 363) = ( 0.3333333 0.5773503 0.0660554), wk = 0.0025707 k( 364) = ( 0.3333333 0.5773503 0.0770646), wk = 0.0025707 k( 365) = ( 0.3333333 0.5773503 0.0880739), wk = 0.0025707 k( 366) = ( 0.3333333 0.5773503 0.0990831), wk = 0.0025707 k( 367) = ( 0.3333333 0.5773503 0.1100923), wk = 0.0025707 k( 368) = ( 0.3333333 0.5773503 0.1211015), wk = 0.0025707 k( 369) = ( 0.3333333 0.5773503 0.1321108), wk = 0.0025707 k( 370) = ( 0.3333333 0.5773503 0.1431200), wk = 0.0025707 k( 371) = ( 0.3333333 0.5773503 0.1541292), wk = 0.0025707 k( 372) = ( 0.3333333 0.5773503 0.1651385), wk = 0.0025707 k( 373) = ( 0.3333333 0.5773503 0.1761477), wk = 0.0025707 k( 374) = ( 0.3333333 0.5773503 0.1871569), wk = 0.0025707 k( 375) = ( 0.3333333 0.5773503 0.1981662), wk = 0.0025707 k( 376) = ( 0.3333333 0.5773503 0.2091754), wk = 0.0025707 k( 377) = ( 0.3333333 0.5773503 0.2201846), wk = 0.0025707 k( 378) = ( 0.3333333 0.5773503 0.2311939), wk = 0.0025707 k( 379) = ( 0.3333333 0.5773503 0.2422031), wk = 0.0025707 k( 380) = ( 0.3333333 0.5773503 0.2532123), wk = 0.0025707 k( 381) = ( 0.3333333 0.5773503 0.2642216), wk = 0.0025707 k( 382) = ( 0.3333333 0.5773503 0.2752308), wk = 0.0025707 k( 383) = ( 0.3333333 0.5773503 0.2862400), wk = 0.0025707 k( 384) = ( 0.3333333 0.5773503 0.2972493), wk = 0.0025707 k( 385) = ( 0.3333333 0.5773503 0.3082585), wk = 0.0025707 k( 386) = ( 0.3333333 0.5773503 0.3192677), wk = 0.0025707 k( 387) = ( 0.3333333 0.5773503 0.3302769), wk = 0.0025707 k( 388) = ( 0.3333333 0.5773503 0.3412862), wk = 0.0025707 k( 389) = ( 0.3333333 0.5773503 0.3522954), wk = 0.0025707 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 2) = ( 0.0096154 0.0000000 0.0000000), wk = 0.0025707 k( 3) = ( 0.0192308 0.0000000 0.0000000), wk = 0.0025707 k( 4) = ( 0.0288462 -0.0000000 0.0000000), wk = 0.0025707 k( 5) = ( 0.0384615 0.0000000 0.0000000), wk = 0.0025707 k( 6) = ( 0.0480769 0.0000000 0.0000000), wk = 0.0025707 k( 7) = ( 0.0576923 0.0000000 0.0000000), wk = 0.0025707 k( 8) = ( 0.0673077 0.0000000 0.0000000), wk = 0.0025707 k( 9) = ( 0.0769231 0.0000000 0.0000000), wk = 0.0025707 k( 10) = ( 0.0865385 0.0000000 0.0000000), wk = 0.0025707 k( 11) = ( 0.0961538 0.0000000 0.0000000), wk = 0.0025707 k( 12) = ( 0.1057692 0.0000000 0.0000000), wk = 0.0025707 k( 13) = ( 0.1153846 0.0000000 0.0000000), wk = 0.0025707 k( 14) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0025707 k( 15) = ( 0.1346154 0.0000000 0.0000000), wk = 0.0025707 k( 16) = ( 0.1442308 0.0000000 0.0000000), wk = 0.0025707 k( 17) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0025707 k( 18) = ( 0.1634615 0.0000000 0.0000000), wk = 0.0025707 k( 19) = ( 0.1730769 0.0000000 0.0000000), wk = 0.0025707 k( 20) = ( 0.1826923 0.0000000 0.0000000), wk = 0.0025707 k( 21) = ( 0.1923077 0.0000000 0.0000000), wk = 0.0025707 k( 22) = ( 0.2019231 0.0000000 0.0000000), wk = 0.0025707 k( 23) = ( 0.2115385 0.0000000 0.0000000), wk = 0.0025707 k( 24) = ( 0.2211539 0.0000000 0.0000000), wk = 0.0025707 k( 25) = ( 0.2307692 -0.0000000 0.0000000), wk = 0.0025707 k( 26) = ( 0.2403846 -0.0000000 -0.0000000), wk = 0.0025707 k( 27) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0025707 k( 28) = ( 0.2596154 0.0000000 0.0000000), wk = 0.0025707 k( 29) = ( 0.2692308 0.0000000 0.0000000), wk = 0.0025707 k( 30) = ( 0.2788462 0.0000000 0.0000000), wk = 0.0025707 k( 31) = ( 0.2884615 0.0000000 0.0000000), wk = 0.0025707 k( 32) = ( 0.2980769 0.0000000 0.0000000), wk = 0.0025707 k( 33) = ( 0.3076923 0.0000000 0.0000000), wk = 0.0025707 k( 34) = ( 0.3173077 0.0000000 0.0000000), wk = 0.0025707 k( 35) = ( 0.3269231 0.0000000 0.0000000), wk = 0.0025707 k( 36) = ( 0.3365385 0.0000000 -0.0000000), wk = 0.0025707 k( 37) = ( 0.3461538 -0.0000000 -0.0000000), wk = 0.0025707 k( 38) = ( 0.3557692 0.0000000 0.0000000), wk = 0.0025707 k( 39) = ( 0.3653846 0.0000000 0.0000000), wk = 0.0025707 k( 40) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0025707 k( 41) = ( 0.3846154 0.0000000 0.0000000), wk = 0.0025707 k( 42) = ( 0.3942308 0.0000000 0.0000000), wk = 0.0025707 k( 43) = ( 0.4038462 0.0000000 0.0000000), wk = 0.0025707 k( 44) = ( 0.4134615 0.0000000 0.0000000), wk = 0.0025707 k( 45) = ( 0.4230769 0.0000000 0.0000000), wk = 0.0025707 k( 46) = ( 0.4326923 0.0000000 0.0000000), wk = 0.0025707 k( 47) = ( 0.4423077 0.0000000 0.0000000), wk = 0.0025707 k( 48) = ( 0.4519231 0.0000000 -0.0000000), wk = 0.0025707 k( 49) = ( 0.4615385 -0.0000000 0.0000000), wk = 0.0025707 k( 50) = ( 0.4711538 -0.0000000 0.0000000), wk = 0.0025707 k( 51) = ( 0.4807692 -0.0000000 0.0000000), wk = 0.0025707 k( 52) = ( 0.4903846 -0.0000000 0.0000000), wk = 0.0025707 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025707 k( 54) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025707 k( 55) = ( 0.4944444 0.0111111 0.0000000), wk = 0.0025707 k( 56) = ( 0.4888889 0.0222222 0.0000000), wk = 0.0025707 k( 57) = ( 0.4833333 0.0333333 0.0000000), wk = 0.0025707 k( 58) = ( 0.4777778 0.0444444 0.0000000), wk = 0.0025707 k( 59) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0025707 k( 60) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0025707 k( 61) = ( 0.4611111 0.0777778 0.0000000), wk = 0.0025707 k( 62) = ( 0.4555556 0.0888889 0.0000000), wk = 0.0025707 k( 63) = ( 0.4500000 0.1000000 0.0000000), wk = 0.0025707 k( 64) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0025707 k( 65) = ( 0.4388889 0.1222222 -0.0000000), wk = 0.0025707 k( 66) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0025707 k( 67) = ( 0.4277778 0.1444444 0.0000000), wk = 0.0025707 k( 68) = ( 0.4222222 0.1555556 0.0000000), wk = 0.0025707 k( 69) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0025707 k( 70) = ( 0.4111111 0.1777778 0.0000000), wk = 0.0025707 k( 71) = ( 0.4055556 0.1888889 0.0000000), wk = 0.0025707 k( 72) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0025707 k( 73) = ( 0.3944444 0.2111111 0.0000000), wk = 0.0025707 k( 74) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0025707 k( 75) = ( 0.3833333 0.2333333 0.0000000), wk = 0.0025707 k( 76) = ( 0.3777778 0.2444444 0.0000000), wk = 0.0025707 k( 77) = ( 0.3722222 0.2555556 0.0000000), wk = 0.0025707 k( 78) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0025707 k( 79) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0025707 k( 80) = ( 0.3555556 0.2888889 0.0000000), wk = 0.0025707 k( 81) = ( 0.3500000 0.3000000 0.0000000), wk = 0.0025707 k( 82) = ( 0.3444444 0.3111111 -0.0000000), wk = 0.0025707 k( 83) = ( 0.3388889 0.3222222 0.0000000), wk = 0.0025707 k( 84) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0025707 k( 85) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0025707 k( 86) = ( 0.3277778 0.3277778 0.0000000), wk = 0.0025707 k( 87) = ( 0.3222222 0.3222222 0.0000000), wk = 0.0025707 k( 88) = ( 0.3166667 0.3166667 -0.0000000), wk = 0.0025707 k( 89) = ( 0.3111111 0.3111111 -0.0000000), wk = 0.0025707 k( 90) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0025707 k( 91) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0025707 k( 92) = ( 0.2944444 0.2944444 -0.0000000), wk = 0.0025707 k( 93) = ( 0.2888889 0.2888889 -0.0000000), wk = 0.0025707 k( 94) = ( 0.2833333 0.2833333 -0.0000000), wk = 0.0025707 k( 95) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0025707 k( 96) = ( 0.2722222 0.2722222 0.0000000), wk = 0.0025707 k( 97) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0025707 k( 98) = ( 0.2611111 0.2611111 -0.0000000), wk = 0.0025707 k( 99) = ( 0.2555556 0.2555556 0.0000000), wk = 0.0025707 k( 100) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0025707 k( 101) = ( 0.2444444 0.2444444 0.0000000), wk = 0.0025707 k( 102) = ( 0.2388889 0.2388889 0.0000000), wk = 0.0025707 k( 103) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0025707 k( 104) = ( 0.2277778 0.2277778 0.0000000), wk = 0.0025707 k( 105) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0025707 k( 106) = ( 0.2166667 0.2166667 0.0000000), wk = 0.0025707 k( 107) = ( 0.2111111 0.2111111 0.0000000), wk = 0.0025707 k( 108) = ( 0.2055556 0.2055556 0.0000000), wk = 0.0025707 k( 109) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0025707 k( 110) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0025707 k( 111) = ( 0.1888889 0.1888889 0.0000000), wk = 0.0025707 k( 112) = ( 0.1833333 0.1833333 0.0000000), wk = 0.0025707 k( 113) = ( 0.1777778 0.1777778 0.0000000), wk = 0.0025707 k( 114) = ( 0.1722222 0.1722222 -0.0000000), wk = 0.0025707 k( 115) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0025707 k( 116) = ( 0.1611111 0.1611111 0.0000000), wk = 0.0025707 k( 117) = ( 0.1555556 0.1555556 -0.0000000), wk = 0.0025707 k( 118) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0025707 k( 119) = ( 0.1444444 0.1444444 0.0000000), wk = 0.0025707 k( 120) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0025707 k( 121) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0025707 k( 122) = ( 0.1277778 0.1277778 0.0000000), wk = 0.0025707 k( 123) = ( 0.1222222 0.1222222 0.0000000), wk = 0.0025707 k( 124) = ( 0.1166667 0.1166667 0.0000000), wk = 0.0025707 k( 125) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0025707 k( 126) = ( 0.1055556 0.1055556 0.0000000), wk = 0.0025707 k( 127) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0025707 k( 128) = ( 0.0944444 0.0944444 0.0000000), wk = 0.0025707 k( 129) = ( 0.0888889 0.0888889 0.0000000), wk = 0.0025707 k( 130) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0025707 k( 131) = ( 0.0777778 0.0777778 -0.0000000), wk = 0.0025707 k( 132) = ( 0.0722222 0.0722222 0.0000000), wk = 0.0025707 k( 133) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0025707 k( 134) = ( 0.0611111 0.0611111 0.0000000), wk = 0.0025707 k( 135) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0025707 k( 136) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0025707 k( 137) = ( 0.0444444 0.0444444 0.0000000), wk = 0.0025707 k( 138) = ( 0.0388889 0.0388889 -0.0000000), wk = 0.0025707 k( 139) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0025707 k( 140) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0025707 k( 141) = ( 0.0222222 0.0222222 0.0000000), wk = 0.0025707 k( 142) = ( 0.0166667 0.0166667 0.0000000), wk = 0.0025707 k( 143) = ( 0.0111111 0.0111111 0.0000000), wk = 0.0025707 k( 144) = ( 0.0055556 0.0055556 -0.0000000), wk = 0.0025707 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 147) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0025707 k( 148) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0025707 k( 149) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0025707 k( 150) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0025707 k( 151) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0025707 k( 152) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0025707 k( 153) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0025707 k( 154) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0025707 k( 155) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0025707 k( 156) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0025707 k( 157) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0025707 k( 158) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0025707 k( 159) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0025707 k( 160) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0025707 k( 161) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0025707 k( 162) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0025707 k( 163) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0025707 k( 164) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0025707 k( 165) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0025707 k( 166) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0025707 k( 167) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0025707 k( 168) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0025707 k( 169) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0025707 k( 170) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0025707 k( 171) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0025707 k( 172) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0025707 k( 173) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0025707 k( 174) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0025707 k( 175) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0025707 k( 178) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025707 k( 179) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025707 k( 180) = ( 0.0096154 0.0000000 0.5000000), wk = 0.0025707 k( 181) = ( 0.0192308 0.0000000 0.5000000), wk = 0.0025707 k( 182) = ( 0.0288462 -0.0000000 0.5000000), wk = 0.0025707 k( 183) = ( 0.0384615 0.0000000 0.5000000), wk = 0.0025707 k( 184) = ( 0.0480769 0.0000000 0.5000000), wk = 0.0025707 k( 185) = ( 0.0576923 0.0000000 0.5000000), wk = 0.0025707 k( 186) = ( 0.0673077 0.0000000 0.5000000), wk = 0.0025707 k( 187) = ( 0.0769231 0.0000000 0.5000000), wk = 0.0025707 k( 188) = ( 0.0865385 0.0000000 0.5000000), wk = 0.0025707 k( 189) = ( 0.0961538 0.0000000 0.5000000), wk = 0.0025707 k( 190) = ( 0.1057692 0.0000000 0.5000000), wk = 0.0025707 k( 191) = ( 0.1153846 0.0000000 0.5000000), wk = 0.0025707 k( 192) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0025707 k( 193) = ( 0.1346154 0.0000000 0.5000000), wk = 0.0025707 k( 194) = ( 0.1442308 0.0000000 0.5000000), wk = 0.0025707 k( 195) = ( 0.1538461 0.0000000 0.5000000), wk = 0.0025707 k( 196) = ( 0.1634615 0.0000000 0.5000000), wk = 0.0025707 k( 197) = ( 0.1730769 0.0000000 0.5000000), wk = 0.0025707 k( 198) = ( 0.1826923 0.0000000 0.5000000), wk = 0.0025707 k( 199) = ( 0.1923077 0.0000000 0.5000000), wk = 0.0025707 k( 200) = ( 0.2019231 0.0000000 0.5000000), wk = 0.0025707 k( 201) = ( 0.2115385 0.0000000 0.5000000), wk = 0.0025707 k( 202) = ( 0.2211539 0.0000000 0.5000000), wk = 0.0025707 k( 203) = ( 0.2307692 -0.0000000 0.5000000), wk = 0.0025707 k( 204) = ( 0.2403846 -0.0000000 0.5000000), wk = 0.0025707 k( 205) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0025707 k( 206) = ( 0.2596154 0.0000000 0.5000000), wk = 0.0025707 k( 207) = ( 0.2692308 0.0000000 0.5000000), wk = 0.0025707 k( 208) = ( 0.2788462 0.0000000 0.5000000), wk = 0.0025707 k( 209) = ( 0.2884615 0.0000000 0.5000000), wk = 0.0025707 k( 210) = ( 0.2980769 0.0000000 0.5000000), wk = 0.0025707 k( 211) = ( 0.3076923 0.0000000 0.5000000), wk = 0.0025707 k( 212) = ( 0.3173077 0.0000000 0.5000000), wk = 0.0025707 k( 213) = ( 0.3269231 0.0000000 0.5000000), wk = 0.0025707 k( 214) = ( 0.3365385 0.0000000 0.5000000), wk = 0.0025707 k( 215) = ( 0.3461538 -0.0000000 0.5000000), wk = 0.0025707 k( 216) = ( 0.3557692 0.0000000 0.5000000), wk = 0.0025707 k( 217) = ( 0.3653846 0.0000000 0.5000000), wk = 0.0025707 k( 218) = ( 0.3750000 -0.0000000 0.5000000), wk = 0.0025707 k( 219) = ( 0.3846154 0.0000000 0.5000000), wk = 0.0025707 k( 220) = ( 0.3942308 0.0000000 0.5000000), wk = 0.0025707 k( 221) = ( 0.4038462 0.0000000 0.5000000), wk = 0.0025707 k( 222) = ( 0.4134615 0.0000000 0.5000000), wk = 0.0025707 k( 223) = ( 0.4230769 0.0000000 0.5000000), wk = 0.0025707 k( 224) = ( 0.4326923 0.0000000 0.5000000), wk = 0.0025707 k( 225) = ( 0.4423077 0.0000000 0.5000000), wk = 0.0025707 k( 226) = ( 0.4519231 0.0000000 0.5000000), wk = 0.0025707 k( 227) = ( 0.4615385 -0.0000000 0.5000000), wk = 0.0025707 k( 228) = ( 0.4711538 -0.0000000 0.5000000), wk = 0.0025707 k( 229) = ( 0.4807692 -0.0000000 0.5000000), wk = 0.0025707 k( 230) = ( 0.4903846 -0.0000000 0.5000000), wk = 0.0025707 k( 231) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 232) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 233) = ( 0.4944444 0.0111111 0.5000000), wk = 0.0025707 k( 234) = ( 0.4888889 0.0222222 0.5000000), wk = 0.0025707 k( 235) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0025707 k( 236) = ( 0.4777778 0.0444444 0.5000000), wk = 0.0025707 k( 237) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0025707 k( 238) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0025707 k( 239) = ( 0.4611111 0.0777778 0.5000000), wk = 0.0025707 k( 240) = ( 0.4555556 0.0888889 0.5000000), wk = 0.0025707 k( 241) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0025707 k( 242) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0025707 k( 243) = ( 0.4388889 0.1222222 0.5000000), wk = 0.0025707 k( 244) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0025707 k( 245) = ( 0.4277778 0.1444444 0.5000000), wk = 0.0025707 k( 246) = ( 0.4222222 0.1555556 0.5000000), wk = 0.0025707 k( 247) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0025707 k( 248) = ( 0.4111111 0.1777778 0.5000000), wk = 0.0025707 k( 249) = ( 0.4055556 0.1888889 0.5000000), wk = 0.0025707 k( 250) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0025707 k( 251) = ( 0.3944444 0.2111111 0.5000000), wk = 0.0025707 k( 252) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0025707 k( 253) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0025707 k( 254) = ( 0.3777778 0.2444444 0.5000000), wk = 0.0025707 k( 255) = ( 0.3722222 0.2555556 0.5000000), wk = 0.0025707 k( 256) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0025707 k( 257) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0025707 k( 258) = ( 0.3555556 0.2888889 0.5000000), wk = 0.0025707 k( 259) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0025707 k( 260) = ( 0.3444444 0.3111111 0.5000000), wk = 0.0025707 k( 261) = ( 0.3388889 0.3222222 0.5000000), wk = 0.0025707 k( 262) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025707 k( 263) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025707 k( 264) = ( 0.3277778 0.3277778 0.5000000), wk = 0.0025707 k( 265) = ( 0.3222222 0.3222222 0.5000000), wk = 0.0025707 k( 266) = ( 0.3166667 0.3166667 0.5000000), wk = 0.0025707 k( 267) = ( 0.3111111 0.3111111 0.5000000), wk = 0.0025707 k( 268) = ( 0.3055556 0.3055556 0.5000000), wk = 0.0025707 k( 269) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0025707 k( 270) = ( 0.2944444 0.2944444 0.5000000), wk = 0.0025707 k( 271) = ( 0.2888889 0.2888889 0.5000000), wk = 0.0025707 k( 272) = ( 0.2833333 0.2833333 0.5000000), wk = 0.0025707 k( 273) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0025707 k( 274) = ( 0.2722222 0.2722222 0.5000000), wk = 0.0025707 k( 275) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0025707 k( 276) = ( 0.2611111 0.2611111 0.5000000), wk = 0.0025707 k( 277) = ( 0.2555556 0.2555556 0.5000000), wk = 0.0025707 k( 278) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0025707 k( 279) = ( 0.2444444 0.2444444 0.5000000), wk = 0.0025707 k( 280) = ( 0.2388889 0.2388889 0.5000000), wk = 0.0025707 k( 281) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0025707 k( 282) = ( 0.2277778 0.2277778 0.5000000), wk = 0.0025707 k( 283) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0025707 k( 284) = ( 0.2166667 0.2166667 0.5000000), wk = 0.0025707 k( 285) = ( 0.2111111 0.2111111 0.5000000), wk = 0.0025707 k( 286) = ( 0.2055556 0.2055556 0.5000000), wk = 0.0025707 k( 287) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0025707 k( 288) = ( 0.1944444 0.1944444 0.5000000), wk = 0.0025707 k( 289) = ( 0.1888889 0.1888889 0.5000000), wk = 0.0025707 k( 290) = ( 0.1833333 0.1833333 0.5000000), wk = 0.0025707 k( 291) = ( 0.1777778 0.1777778 0.5000000), wk = 0.0025707 k( 292) = ( 0.1722222 0.1722222 0.5000000), wk = 0.0025707 k( 293) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0025707 k( 294) = ( 0.1611111 0.1611111 0.5000000), wk = 0.0025707 k( 295) = ( 0.1555556 0.1555556 0.5000000), wk = 0.0025707 k( 296) = ( 0.1500000 0.1500000 0.5000000), wk = 0.0025707 k( 297) = ( 0.1444444 0.1444444 0.5000000), wk = 0.0025707 k( 298) = ( 0.1388889 0.1388889 0.5000000), wk = 0.0025707 k( 299) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0025707 k( 300) = ( 0.1277778 0.1277778 0.5000000), wk = 0.0025707 k( 301) = ( 0.1222222 0.1222222 0.5000000), wk = 0.0025707 k( 302) = ( 0.1166667 0.1166667 0.5000000), wk = 0.0025707 k( 303) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0025707 k( 304) = ( 0.1055556 0.1055556 0.5000000), wk = 0.0025707 k( 305) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0025707 k( 306) = ( 0.0944444 0.0944444 0.5000000), wk = 0.0025707 k( 307) = ( 0.0888889 0.0888889 0.5000000), wk = 0.0025707 k( 308) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0025707 k( 309) = ( 0.0777778 0.0777778 0.5000000), wk = 0.0025707 k( 310) = ( 0.0722222 0.0722222 0.5000000), wk = 0.0025707 k( 311) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0025707 k( 312) = ( 0.0611111 0.0611111 0.5000000), wk = 0.0025707 k( 313) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0025707 k( 314) = ( 0.0500000 0.0500000 0.5000000), wk = 0.0025707 k( 315) = ( 0.0444444 0.0444444 0.5000000), wk = 0.0025707 k( 316) = ( 0.0388889 0.0388889 0.5000000), wk = 0.0025707 k( 317) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0025707 k( 318) = ( 0.0277778 0.0277778 0.5000000), wk = 0.0025707 k( 319) = ( 0.0222222 0.0222222 0.5000000), wk = 0.0025707 k( 320) = ( 0.0166667 0.0166667 0.5000000), wk = 0.0025707 k( 321) = ( 0.0111111 0.0111111 0.5000000), wk = 0.0025707 k( 322) = ( 0.0055556 0.0055556 0.5000000), wk = 0.0025707 k( 323) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025707 k( 324) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 325) = ( 0.5000000 0.0000000 0.4843750), wk = 0.0025707 k( 326) = ( 0.5000000 0.0000000 0.4687500), wk = 0.0025707 k( 327) = ( 0.5000000 0.0000000 0.4531250), wk = 0.0025707 k( 328) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0025707 k( 329) = ( 0.5000000 0.0000000 0.4218750), wk = 0.0025707 k( 330) = ( 0.5000000 0.0000000 0.4062500), wk = 0.0025707 k( 331) = ( 0.5000000 0.0000000 0.3906250), wk = 0.0025707 k( 332) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0025707 k( 333) = ( 0.5000000 0.0000000 0.3593750), wk = 0.0025707 k( 334) = ( 0.5000000 0.0000000 0.3437500), wk = 0.0025707 k( 335) = ( 0.5000000 0.0000000 0.3281250), wk = 0.0025707 k( 336) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0025707 k( 337) = ( 0.5000000 0.0000000 0.2968750), wk = 0.0025707 k( 338) = ( 0.5000000 0.0000000 0.2812500), wk = 0.0025707 k( 339) = ( 0.5000000 0.0000000 0.2656250), wk = 0.0025707 k( 340) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0025707 k( 341) = ( 0.5000000 0.0000000 0.2343750), wk = 0.0025707 k( 342) = ( 0.5000000 0.0000000 0.2187500), wk = 0.0025707 k( 343) = ( 0.5000000 0.0000000 0.2031250), wk = 0.0025707 k( 344) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0025707 k( 345) = ( 0.5000000 0.0000000 0.1718750), wk = 0.0025707 k( 346) = ( 0.5000000 0.0000000 0.1562500), wk = 0.0025707 k( 347) = ( 0.5000000 0.0000000 0.1406250), wk = 0.0025707 k( 348) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0025707 k( 349) = ( 0.5000000 0.0000000 0.1093750), wk = 0.0025707 k( 350) = ( 0.5000000 0.0000000 0.0937500), wk = 0.0025707 k( 351) = ( 0.5000000 0.0000000 0.0781250), wk = 0.0025707 k( 352) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0025707 k( 353) = ( 0.5000000 0.0000000 0.0468750), wk = 0.0025707 k( 354) = ( 0.5000000 0.0000000 0.0312500), wk = 0.0025707 k( 355) = ( 0.5000000 0.0000000 0.0156250), wk = 0.0025707 k( 356) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025707 k( 357) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0025707 k( 358) = ( 0.3333333 0.3333333 0.0156250), wk = 0.0025707 k( 359) = ( 0.3333333 0.3333333 0.0312500), wk = 0.0025707 k( 360) = ( 0.3333333 0.3333333 0.0468750), wk = 0.0025707 k( 361) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0025707 k( 362) = ( 0.3333333 0.3333333 0.0781250), wk = 0.0025707 k( 363) = ( 0.3333333 0.3333333 0.0937500), wk = 0.0025707 k( 364) = ( 0.3333333 0.3333333 0.1093750), wk = 0.0025707 k( 365) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0025707 k( 366) = ( 0.3333333 0.3333333 0.1406250), wk = 0.0025707 k( 367) = ( 0.3333333 0.3333333 0.1562500), wk = 0.0025707 k( 368) = ( 0.3333333 0.3333333 0.1718750), wk = 0.0025707 k( 369) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0025707 k( 370) = ( 0.3333333 0.3333333 0.2031250), wk = 0.0025707 k( 371) = ( 0.3333333 0.3333333 0.2187500), wk = 0.0025707 k( 372) = ( 0.3333333 0.3333333 0.2343750), wk = 0.0025707 k( 373) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0025707 k( 374) = ( 0.3333333 0.3333333 0.2656250), wk = 0.0025707 k( 375) = ( 0.3333333 0.3333333 0.2812500), wk = 0.0025707 k( 376) = ( 0.3333333 0.3333333 0.2968750), wk = 0.0025707 k( 377) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0025707 k( 378) = ( 0.3333333 0.3333333 0.3281250), wk = 0.0025707 k( 379) = ( 0.3333333 0.3333333 0.3437500), wk = 0.0025707 k( 380) = ( 0.3333333 0.3333333 0.3593750), wk = 0.0025707 k( 381) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0025707 k( 382) = ( 0.3333333 0.3333333 0.3906250), wk = 0.0025707 k( 383) = ( 0.3333333 0.3333333 0.4062500), wk = 0.0025707 k( 384) = ( 0.3333333 0.3333333 0.4218750), wk = 0.0025707 k( 385) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0025707 k( 386) = ( 0.3333333 0.3333333 0.4531250), wk = 0.0025707 k( 387) = ( 0.3333333 0.3333333 0.4687500), wk = 0.0025707 k( 388) = ( 0.3333333 0.3333333 0.4843750), wk = 0.0025707 k( 389) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025707 Dense grid: 55539 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 12981 G-vectors FFT dimensions: ( 27, 27, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 104, 30) NL pseudopotentials 0.08 Mb ( 52, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1545) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 104, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) The potential is recalculated from file : ./PtS2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.5 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.8 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.9 secs Computing kpt #: 19 total cpu time spent up to now is 5.0 secs Computing kpt #: 20 total cpu time spent up to now is 5.2 secs Computing kpt #: 21 total cpu time spent up to now is 5.4 secs Computing kpt #: 22 total cpu time spent up to now is 5.6 secs Computing kpt #: 23 total cpu time spent up to now is 5.8 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.2 secs Computing kpt #: 26 total cpu time spent up to now is 6.4 secs Computing kpt #: 27 total cpu time spent up to now is 6.6 secs Computing kpt #: 28 total cpu time spent up to now is 6.8 secs Computing kpt #: 29 total cpu time spent up to now is 7.0 secs Computing kpt #: 30 total cpu time spent up to now is 7.2 secs Computing kpt #: 31 total cpu time spent up to now is 7.4 secs Computing kpt #: 32 total cpu time spent up to now is 7.6 secs Computing kpt #: 33 total cpu time spent up to now is 7.8 secs Computing kpt #: 34 total cpu time spent up to now is 8.0 secs Computing kpt #: 35 total cpu time spent up to now is 8.2 secs Computing kpt #: 36 total cpu time spent up to now is 8.4 secs Computing kpt #: 37 total cpu time spent up to now is 8.6 secs Computing kpt #: 38 total cpu time spent up to now is 8.8 secs Computing kpt #: 39 total cpu time spent up to now is 9.0 secs Computing kpt #: 40 total cpu time spent up to now is 9.2 secs Computing kpt #: 41 total cpu time spent up to now is 9.4 secs Computing kpt #: 42 total cpu time spent up to now is 9.6 secs Computing kpt #: 43 total cpu time spent up to now is 9.7 secs Computing kpt #: 44 total cpu time spent up to now is 9.9 secs Computing kpt #: 45 total cpu time spent up to now is 10.0 secs Computing kpt #: 46 total cpu time spent up to now is 10.2 secs Computing kpt #: 47 total cpu time spent up to now is 10.3 secs Computing kpt #: 48 total cpu time spent up to now is 10.5 secs Computing kpt #: 49 total cpu time spent up to now is 10.7 secs Computing kpt #: 50 total cpu time spent up to now is 10.8 secs Computing kpt #: 51 total cpu time spent up to now is 11.0 secs Computing kpt #: 52 total cpu time spent up to now is 11.1 secs Computing kpt #: 53 total cpu time spent up to now is 11.3 secs Computing kpt #: 54 total cpu time spent up to now is 11.4 secs Computing kpt #: 55 total cpu time spent up to now is 11.6 secs Computing kpt #: 56 total cpu time spent up to now is 11.8 secs Computing kpt #: 57 total cpu time spent up to now is 11.9 secs Computing kpt #: 58 total cpu time spent up to now is 12.1 secs Computing kpt #: 59 total cpu time spent up to now is 12.2 secs Computing kpt #: 60 total cpu time spent up to now is 12.4 secs Computing kpt #: 61 total cpu time spent up to now is 12.6 secs Computing kpt #: 62 total cpu time spent up to now is 12.8 secs Computing kpt #: 63 total cpu time spent up to now is 13.0 secs Computing kpt #: 64 total cpu time spent up to now is 13.3 secs Computing kpt #: 65 total cpu time spent up to now is 13.5 secs Computing kpt #: 66 total cpu time spent up to now is 13.8 secs Computing kpt #: 67 total cpu time spent up to now is 14.1 secs Computing kpt #: 68 total cpu time spent up to now is 14.3 secs Computing kpt #: 69 total cpu time spent up to now is 14.6 secs Computing kpt #: 70 total cpu time spent up to now is 14.9 secs Computing kpt #: 71 total cpu time spent up to now is 15.1 secs Computing kpt #: 72 total cpu time spent up to now is 15.4 secs Computing kpt #: 73 total cpu time spent up to now is 15.6 secs Computing kpt #: 74 total cpu time spent up to now is 15.9 secs Computing kpt #: 75 total cpu time spent up to now is 16.1 secs Computing kpt #: 76 total cpu time spent up to now is 16.4 secs Computing kpt #: 77 total cpu time spent up to now is 16.6 secs Computing kpt #: 78 total cpu time spent up to now is 16.9 secs Computing kpt #: 79 total cpu time spent up to now is 17.1 secs Computing kpt #: 80 total cpu time spent up to now is 17.3 secs Computing kpt #: 81 total cpu time spent up to now is 17.6 secs Computing kpt #: 82 total cpu time spent up to now is 17.8 secs Computing kpt #: 83 total cpu time spent up to now is 18.0 secs Computing kpt #: 84 total cpu time spent up to now is 18.3 secs Computing kpt #: 85 total cpu time spent up to now is 18.5 secs Computing kpt #: 86 total cpu time spent up to now is 18.7 secs Computing kpt #: 87 total cpu time spent up to now is 19.0 secs Computing kpt #: 88 total cpu time spent up to now is 19.2 secs Computing kpt #: 89 total cpu time spent up to now is 19.5 secs Computing kpt #: 90 total cpu time spent up to now is 19.7 secs Computing kpt #: 91 total cpu time spent up to now is 20.0 secs Computing kpt #: 92 total cpu time spent up to now is 20.2 secs Computing kpt #: 93 total cpu time spent up to now is 20.5 secs Computing kpt #: 94 total cpu time spent up to now is 20.7 secs Computing kpt #: 95 total cpu time spent up to now is 21.0 secs Computing kpt #: 96 total cpu time spent up to now is 21.2 secs Computing kpt #: 97 total cpu time spent up to now is 21.5 secs Computing kpt #: 98 total cpu time spent up to now is 21.8 secs Computing kpt #: 99 total cpu time spent up to now is 22.0 secs Computing kpt #: 100 total cpu time spent up to now is 22.3 secs Computing kpt #: 101 total cpu time spent up to now is 22.6 secs Computing kpt #: 102 total cpu time spent up to now is 22.9 secs Computing kpt #: 103 total cpu time spent up to now is 23.2 secs Computing kpt #: 104 total cpu time spent up to now is 23.5 secs Computing kpt #: 105 total cpu time spent up to now is 23.8 secs Computing kpt #: 106 total cpu time spent up to now is 24.1 secs Computing kpt #: 107 total cpu time spent up to now is 24.4 secs Computing kpt #: 108 total cpu time spent up to now is 24.7 secs Computing kpt #: 109 total cpu time spent up to now is 25.0 secs Computing kpt #: 110 total cpu time spent up to now is 25.3 secs Computing kpt #: 111 total cpu time spent up to now is 25.6 secs Computing kpt #: 112 total cpu time spent up to now is 25.8 secs Computing kpt #: 113 total cpu time spent up to now is 26.1 secs Computing kpt #: 114 total cpu time spent up to now is 26.3 secs Computing kpt #: 115 total cpu time spent up to now is 26.5 secs Computing kpt #: 116 total cpu time spent up to now is 26.7 secs Computing kpt #: 117 total cpu time spent up to now is 26.9 secs Computing kpt #: 118 total cpu time spent up to now is 27.1 secs Computing kpt #: 119 total cpu time spent up to now is 27.3 secs Computing kpt #: 120 total cpu time spent up to now is 27.5 secs Computing kpt #: 121 total cpu time spent up to now is 27.7 secs Computing kpt #: 122 total cpu time spent up to now is 28.0 secs Computing kpt #: 123 total cpu time spent up to now is 28.2 secs Computing kpt #: 124 total cpu time spent up to now is 28.4 secs Computing kpt #: 125 total cpu time spent up to now is 28.6 secs Computing kpt #: 126 total cpu time spent up to now is 28.8 secs Computing kpt #: 127 total cpu time spent up to now is 29.0 secs Computing kpt #: 128 total cpu time spent up to now is 29.2 secs Computing kpt #: 129 total cpu time spent up to now is 29.4 secs Computing kpt #: 130 total cpu time spent up to now is 29.5 secs Computing kpt #: 131 total cpu time spent up to now is 29.7 secs Computing kpt #: 132 total cpu time spent up to now is 29.9 secs Computing kpt #: 133 total cpu time spent up to now is 30.0 secs Computing kpt #: 134 total cpu time spent up to now is 30.2 secs Computing kpt #: 135 total cpu time spent up to now is 30.4 secs Computing kpt #: 136 total cpu time spent up to now is 30.5 secs Computing kpt #: 137 total cpu time spent up to now is 30.6 secs Computing kpt #: 138 total cpu time spent up to now is 30.8 secs Computing kpt #: 139 total cpu time spent up to now is 31.0 secs Computing kpt #: 140 total cpu time spent up to now is 31.1 secs Computing kpt #: 141 total cpu time spent up to now is 31.3 secs Computing kpt #: 142 total cpu time spent up to now is 31.4 secs Computing kpt #: 143 total cpu time spent up to now is 31.6 secs Computing kpt #: 144 total cpu time spent up to now is 31.7 secs Computing kpt #: 145 total cpu time spent up to now is 31.8 secs Computing kpt #: 146 total cpu time spent up to now is 32.0 secs Computing kpt #: 147 total cpu time spent up to now is 32.1 secs Computing kpt #: 148 total cpu time spent up to now is 32.3 secs Computing kpt #: 149 total cpu time spent up to now is 32.4 secs Computing kpt #: 150 total cpu time spent up to now is 32.6 secs Computing kpt #: 151 total cpu time spent up to now is 32.7 secs Computing kpt #: 152 total cpu time spent up to now is 32.9 secs Computing kpt #: 153 total cpu time spent up to now is 33.0 secs Computing kpt #: 154 total cpu time spent up to now is 33.2 secs Computing kpt #: 155 total cpu time spent up to now is 33.3 secs Computing kpt #: 156 total cpu time spent up to now is 33.5 secs Computing kpt #: 157 total cpu time spent up to now is 33.6 secs Computing kpt #: 158 total cpu time spent up to now is 33.8 secs Computing kpt #: 159 total cpu time spent up to now is 34.0 secs Computing kpt #: 160 total cpu time spent up to now is 34.1 secs Computing kpt #: 161 total cpu time spent up to now is 34.3 secs Computing kpt #: 162 total cpu time spent up to now is 34.4 secs Computing kpt #: 163 total cpu time spent up to now is 34.6 secs Computing kpt #: 164 total cpu time spent up to now is 34.8 secs Computing kpt #: 165 total cpu time spent up to now is 35.0 secs Computing kpt #: 166 total cpu time spent up to now is 35.2 secs Computing kpt #: 167 total cpu time spent up to now is 35.4 secs Computing kpt #: 168 total cpu time spent up to now is 35.6 secs Computing kpt #: 169 total cpu time spent up to now is 35.8 secs Computing kpt #: 170 total cpu time spent up to now is 36.0 secs Computing kpt #: 171 total cpu time spent up to now is 36.3 secs Computing kpt #: 172 total cpu time spent up to now is 36.5 secs Computing kpt #: 173 total cpu time spent up to now is 36.7 secs Computing kpt #: 174 total cpu time spent up to now is 37.0 secs Computing kpt #: 175 total cpu time spent up to now is 37.2 secs Computing kpt #: 176 total cpu time spent up to now is 37.5 secs Computing kpt #: 177 total cpu time spent up to now is 37.7 secs Computing kpt #: 178 total cpu time spent up to now is 37.9 secs Computing kpt #: 179 total cpu time spent up to now is 38.0 secs Computing kpt #: 180 total cpu time spent up to now is 38.2 secs Computing kpt #: 181 total cpu time spent up to now is 38.5 secs Computing kpt #: 182 total cpu time spent up to now is 38.8 secs Computing kpt #: 183 total cpu time spent up to now is 39.0 secs Computing kpt #: 184 total cpu time spent up to now is 39.2 secs Computing kpt #: 185 total cpu time spent up to now is 39.5 secs Computing kpt #: 186 total cpu time spent up to now is 39.7 secs Computing kpt #: 187 total cpu time spent up to now is 40.0 secs Computing kpt #: 188 total cpu time spent up to now is 40.2 secs Computing kpt #: 189 total cpu time spent up to now is 40.4 secs Computing kpt #: 190 total cpu time spent up to now is 40.6 secs Computing kpt #: 191 total cpu time spent up to now is 40.8 secs Computing kpt #: 192 total cpu time spent up to now is 41.0 secs Computing kpt #: 193 total cpu time spent up to now is 41.2 secs Computing kpt #: 194 total cpu time spent up to now is 41.4 secs Computing kpt #: 195 total cpu time spent up to now is 41.6 secs Computing kpt #: 196 total cpu time spent up to now is 41.8 secs Computing kpt #: 197 total cpu time spent up to now is 42.0 secs Computing kpt #: 198 total cpu time spent up to now is 42.2 secs Computing kpt #: 199 total cpu time spent up to now is 42.3 secs Computing kpt #: 200 total cpu time spent up to now is 42.5 secs Computing kpt #: 201 total cpu time spent up to now is 42.7 secs Computing kpt #: 202 total cpu time spent up to now is 42.8 secs Computing kpt #: 203 total cpu time spent up to now is 43.4 secs Computing kpt #: 204 total cpu time spent up to now is 43.6 secs Computing kpt #: 205 total cpu time spent up to now is 43.7 secs Computing kpt #: 206 total cpu time spent up to now is 43.9 secs Computing kpt #: 207 total cpu time spent up to now is 44.1 secs Computing kpt #: 208 total cpu time spent up to now is 44.2 secs Computing kpt #: 209 total cpu time spent up to now is 44.4 secs Computing kpt #: 210 total cpu time spent up to now is 44.6 secs Computing kpt #: 211 total cpu time spent up to now is 44.7 secs Computing kpt #: 212 total cpu time spent up to now is 44.9 secs Computing kpt #: 213 total cpu time spent up to now is 45.0 secs Computing kpt #: 214 total cpu time spent up to now is 45.2 secs Computing kpt #: 215 total cpu time spent up to now is 45.4 secs Computing kpt #: 216 total cpu time spent up to now is 45.5 secs Computing kpt #: 217 total cpu time spent up to now is 45.7 secs Computing kpt #: 218 total cpu time spent up to now is 45.8 secs Computing kpt #: 219 total cpu time spent up to now is 46.0 secs Computing kpt #: 220 total cpu time spent up to now is 46.1 secs Computing kpt #: 221 total cpu time spent up to now is 46.3 secs Computing kpt #: 222 total cpu time spent up to now is 46.4 secs Computing kpt #: 223 total cpu time spent up to now is 46.6 secs Computing kpt #: 224 total cpu time spent up to now is 46.7 secs Computing kpt #: 225 total cpu time spent up to now is 46.9 secs Computing kpt #: 226 total cpu time spent up to now is 47.0 secs Computing kpt #: 227 total cpu time spent up to now is 47.2 secs Computing kpt #: 228 total cpu time spent up to now is 47.3 secs Computing kpt #: 229 total cpu time spent up to now is 47.5 secs Computing kpt #: 230 total cpu time spent up to now is 47.6 secs Computing kpt #: 231 total cpu time spent up to now is 47.8 secs Computing kpt #: 232 total cpu time spent up to now is 47.9 secs Computing kpt #: 233 total cpu time spent up to now is 48.1 secs Computing kpt #: 234 total cpu time spent up to now is 48.2 secs Computing kpt #: 235 total cpu time spent up to now is 48.4 secs Computing kpt #: 236 total cpu time spent up to now is 48.5 secs Computing kpt #: 237 total cpu time spent up to now is 48.7 secs Computing kpt #: 238 total cpu time spent up to now is 48.8 secs Computing kpt #: 239 total cpu time spent up to now is 49.0 secs Computing kpt #: 240 total cpu time spent up to now is 49.1 secs Computing kpt #: 241 total cpu time spent up to now is 49.3 secs Computing kpt #: 242 total cpu time spent up to now is 49.5 secs Computing kpt #: 243 total cpu time spent up to now is 49.6 secs Computing kpt #: 244 total cpu time spent up to now is 49.8 secs Computing kpt #: 245 total cpu time spent up to now is 49.9 secs Computing kpt #: 246 total cpu time spent up to now is 50.1 secs Computing kpt #: 247 total cpu time spent up to now is 50.2 secs Computing kpt #: 248 total cpu time spent up to now is 50.4 secs Computing kpt #: 249 total cpu time spent up to now is 50.6 secs Computing kpt #: 250 total cpu time spent up to now is 50.7 secs Computing kpt #: 251 total cpu time spent up to now is 50.9 secs Computing kpt #: 252 total cpu time spent up to now is 51.1 secs Computing kpt #: 253 total cpu time spent up to now is 51.3 secs Computing kpt #: 254 total cpu time spent up to now is 51.4 secs Computing kpt #: 255 total cpu time spent up to now is 51.7 secs Computing kpt #: 256 total cpu time spent up to now is 51.9 secs Computing kpt #: 257 total cpu time spent up to now is 52.1 secs Computing kpt #: 258 total cpu time spent up to now is 52.3 secs Computing kpt #: 259 total cpu time spent up to now is 52.6 secs Computing kpt #: 260 total cpu time spent up to now is 52.8 secs Computing kpt #: 261 total cpu time spent up to now is 53.0 secs Computing kpt #: 262 total cpu time spent up to now is 53.2 secs Computing kpt #: 263 total cpu time spent up to now is 53.5 secs Computing kpt #: 264 total cpu time spent up to now is 53.7 secs Computing kpt #: 265 total cpu time spent up to now is 54.0 secs Computing kpt #: 266 total cpu time spent up to now is 54.2 secs Computing kpt #: 267 total cpu time spent up to now is 54.4 secs Computing kpt #: 268 total cpu time spent up to now is 54.7 secs Computing kpt #: 269 total cpu time spent up to now is 54.9 secs Computing kpt #: 270 total cpu time spent up to now is 55.2 secs Computing kpt #: 271 total cpu time spent up to now is 55.4 secs Computing kpt #: 272 total cpu time spent up to now is 55.7 secs Computing kpt #: 273 total cpu time spent up to now is 55.9 secs Computing kpt #: 274 total cpu time spent up to now is 56.1 secs Computing kpt #: 275 total cpu time spent up to now is 56.4 secs Computing kpt #: 276 total cpu time spent up to now is 56.6 secs Computing kpt #: 277 total cpu time spent up to now is 56.8 secs Computing kpt #: 278 total cpu time spent up to now is 57.0 secs Computing kpt #: 279 total cpu time spent up to now is 57.2 secs Computing kpt #: 280 total cpu time spent up to now is 57.4 secs Computing kpt #: 281 total cpu time spent up to now is 57.6 secs Computing kpt #: 282 total cpu time spent up to now is 57.8 secs Computing kpt #: 283 total cpu time spent up to now is 58.0 secs Computing kpt #: 284 total cpu time spent up to now is 58.2 secs Computing kpt #: 285 total cpu time spent up to now is 58.4 secs Computing kpt #: 286 total cpu time spent up to now is 58.6 secs Computing kpt #: 287 total cpu time spent up to now is 58.8 secs Computing kpt #: 288 total cpu time spent up to now is 59.0 secs Computing kpt #: 289 total cpu time spent up to now is 59.2 secs Computing kpt #: 290 total cpu time spent up to now is 59.4 secs Computing kpt #: 291 total cpu time spent up to now is 59.6 secs Computing kpt #: 292 total cpu time spent up to now is 59.8 secs Computing kpt #: 293 total cpu time spent up to now is 60.0 secs Computing kpt #: 294 total cpu time spent up to now is 60.2 secs Computing kpt #: 295 total cpu time spent up to now is 60.4 secs Computing kpt #: 296 total cpu time spent up to now is 60.6 secs Computing kpt #: 297 total cpu time spent up to now is 60.8 secs Computing kpt #: 298 total cpu time spent up to now is 60.9 secs Computing kpt #: 299 total cpu time spent up to now is 61.1 secs Computing kpt #: 300 total cpu time spent up to now is 61.3 secs Computing kpt #: 301 total cpu time spent up to now is 61.5 secs Computing kpt #: 302 total cpu time spent up to now is 61.6 secs Computing kpt #: 303 total cpu time spent up to now is 61.8 secs Computing kpt #: 304 total cpu time spent up to now is 62.0 secs Computing kpt #: 305 total cpu time spent up to now is 62.2 secs Computing kpt #: 306 total cpu time spent up to now is 62.4 secs Computing kpt #: 307 total cpu time spent up to now is 62.6 secs Computing kpt #: 308 total cpu time spent up to now is 62.8 secs Computing kpt #: 309 total cpu time spent up to now is 63.0 secs Computing kpt #: 310 total cpu time spent up to now is 63.2 secs Computing kpt #: 311 total cpu time spent up to now is 63.4 secs Computing kpt #: 312 total cpu time spent up to now is 63.6 secs Computing kpt #: 313 total cpu time spent up to now is 63.8 secs Computing kpt #: 314 total cpu time spent up to now is 64.0 secs Computing kpt #: 315 total cpu time spent up to now is 64.2 secs Computing kpt #: 316 total cpu time spent up to now is 64.4 secs Computing kpt #: 317 total cpu time spent up to now is 64.7 secs Computing kpt #: 318 total cpu time spent up to now is 65.0 secs Computing kpt #: 319 total cpu time spent up to now is 65.2 secs Computing kpt #: 320 total cpu time spent up to now is 65.5 secs Computing kpt #: 321 total cpu time spent up to now is 65.7 secs Computing kpt #: 322 total cpu time spent up to now is 66.0 secs Computing kpt #: 323 total cpu time spent up to now is 66.2 secs Computing kpt #: 324 total cpu time spent up to now is 66.3 secs Computing kpt #: 325 total cpu time spent up to now is 66.5 secs Computing kpt #: 326 total cpu time spent up to now is 66.6 secs Computing kpt #: 327 total cpu time spent up to now is 66.8 secs Computing kpt #: 328 total cpu time spent up to now is 66.9 secs Computing kpt #: 329 total cpu time spent up to now is 67.1 secs Computing kpt #: 330 total cpu time spent up to now is 67.2 secs Computing kpt #: 331 total cpu time spent up to now is 67.4 secs Computing kpt #: 332 total cpu time spent up to now is 67.5 secs Computing kpt #: 333 total cpu time spent up to now is 67.7 secs Computing kpt #: 334 total cpu time spent up to now is 67.8 secs Computing kpt #: 335 total cpu time spent up to now is 68.0 secs Computing kpt #: 336 total cpu time spent up to now is 68.1 secs Computing kpt #: 337 total cpu time spent up to now is 68.3 secs Computing kpt #: 338 total cpu time spent up to now is 68.5 secs Computing kpt #: 339 total cpu time spent up to now is 68.6 secs Computing kpt #: 340 total cpu time spent up to now is 68.8 secs Computing kpt #: 341 total cpu time spent up to now is 68.9 secs Computing kpt #: 342 total cpu time spent up to now is 69.1 secs Computing kpt #: 343 total cpu time spent up to now is 69.2 secs Computing kpt #: 344 total cpu time spent up to now is 69.4 secs Computing kpt #: 345 total cpu time spent up to now is 69.5 secs Computing kpt #: 346 total cpu time spent up to now is 69.7 secs Computing kpt #: 347 total cpu time spent up to now is 69.8 secs Computing kpt #: 348 total cpu time spent up to now is 70.0 secs Computing kpt #: 349 total cpu time spent up to now is 70.1 secs Computing kpt #: 350 total cpu time spent up to now is 70.3 secs Computing kpt #: 351 total cpu time spent up to now is 70.5 secs Computing kpt #: 352 total cpu time spent up to now is 70.6 secs Computing kpt #: 353 total cpu time spent up to now is 70.8 secs Computing kpt #: 354 total cpu time spent up to now is 70.9 secs Computing kpt #: 355 total cpu time spent up to now is 71.1 secs Computing kpt #: 356 total cpu time spent up to now is 71.3 secs Computing kpt #: 357 total cpu time spent up to now is 71.5 secs Computing kpt #: 358 total cpu time spent up to now is 71.7 secs Computing kpt #: 359 total cpu time spent up to now is 72.0 secs Computing kpt #: 360 total cpu time spent up to now is 72.2 secs Computing kpt #: 361 total cpu time spent up to now is 72.5 secs Computing kpt #: 362 total cpu time spent up to now is 72.7 secs Computing kpt #: 363 total cpu time spent up to now is 73.0 secs Computing kpt #: 364 total cpu time spent up to now is 73.2 secs Computing kpt #: 365 total cpu time spent up to now is 73.5 secs Computing kpt #: 366 total cpu time spent up to now is 73.7 secs Computing kpt #: 367 total cpu time spent up to now is 74.0 secs Computing kpt #: 368 total cpu time spent up to now is 74.2 secs Computing kpt #: 369 total cpu time spent up to now is 74.5 secs Computing kpt #: 370 total cpu time spent up to now is 74.7 secs Computing kpt #: 371 total cpu time spent up to now is 75.0 secs Computing kpt #: 372 total cpu time spent up to now is 75.3 secs Computing kpt #: 373 total cpu time spent up to now is 75.6 secs Computing kpt #: 374 total cpu time spent up to now is 75.9 secs Computing kpt #: 375 total cpu time spent up to now is 76.2 secs Computing kpt #: 376 total cpu time spent up to now is 76.5 secs Computing kpt #: 377 total cpu time spent up to now is 76.8 secs Computing kpt #: 378 total cpu time spent up to now is 77.1 secs Computing kpt #: 379 total cpu time spent up to now is 77.3 secs Computing kpt #: 380 total cpu time spent up to now is 77.5 secs Computing kpt #: 381 total cpu time spent up to now is 77.7 secs Computing kpt #: 382 total cpu time spent up to now is 77.9 secs Computing kpt #: 383 total cpu time spent up to now is 78.3 secs Computing kpt #: 384 total cpu time spent up to now is 78.5 secs Computing kpt #: 385 total cpu time spent up to now is 78.7 secs Computing kpt #: 386 total cpu time spent up to now is 79.0 secs Computing kpt #: 387 total cpu time spent up to now is 79.2 secs Computing kpt #: 388 total cpu time spent up to now is 79.4 secs Computing kpt #: 389 total cpu time spent up to now is 79.6 secs ethr = 4.55E-08, avg # of iterations = 23.7 total cpu time spent up to now is 79.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1651 PWs) bands (ev): -5.6086 -5.6086 -2.6796 -2.6796 2.5587 2.5587 2.9172 2.9172 3.3212 3.3212 5.7129 5.7129 5.9614 5.9614 7.6451 7.6451 8.5329 8.5329 8.7849 8.7849 9.8547 9.8547 11.5217 11.5217 11.7755 11.7755 14.2041 14.2041 15.1581 15.1581 k = 0.0096 0.0056-0.0000 ( 1651 PWs) bands (ev): -5.6074 -5.6074 -2.6802 -2.6802 2.5600 2.5600 2.9180 2.9180 3.3220 3.3220 5.7117 5.7117 5.9601 5.9601 7.6421 7.6421 8.5318 8.5318 8.7841 8.7841 9.8537 9.8537 11.5196 11.5196 11.7732 11.7732 14.2121 14.2121 15.1634 15.1634 k = 0.0192 0.0111-0.0000 ( 1651 PWs) bands (ev): -5.6038 -5.6038 -2.6819 -2.6819 2.5638 2.5638 2.9203 2.9203 3.3244 3.3244 5.7082 5.7082 5.9562 5.9562 7.6334 7.6334 8.5286 8.5286 8.7816 8.7816 9.8507 9.8507 11.5132 11.5132 11.7666 11.7666 14.2359 14.2359 15.1792 15.1792 k = 0.0288 0.0167-0.0000 ( 1643 PWs) bands (ev): -5.5979 -5.5979 -2.6848 -2.6848 2.5702 2.5702 2.9241 2.9241 3.3284 3.3284 5.7022 5.7022 5.9498 5.9498 7.6187 7.6187 8.5231 8.5231 8.7776 8.7776 9.8455 9.8455 11.5026 11.5026 11.7564 11.7564 14.2746 14.2746 15.2054 15.2054 k = 0.0385 0.0222-0.0000 ( 1641 PWs) bands (ev): -5.5895 -5.5895 -2.6888 -2.6888 2.5791 2.5791 2.9294 2.9294 3.3340 3.3340 5.6938 5.6938 5.9409 5.9409 7.5983 7.5983 8.5153 8.5153 8.7725 8.7725 9.8378 9.8378 11.4879 11.4879 11.7437 11.7437 14.3271 14.3271 15.2417 15.2417 k = 0.0481 0.0278-0.0000 ( 1633 PWs) bands (ev): -5.5788 -5.5788 -2.6940 -2.6940 2.5906 2.5906 2.9362 2.9362 3.3412 3.3412 5.6830 5.6830 5.9296 5.9296 7.5722 7.5722 8.5051 8.5051 8.7666 8.7666 9.8275 9.8275 11.4695 11.4695 11.7299 11.7299 14.3918 14.3918 15.2877 15.2877 k = 0.0577 0.0333-0.0000 ( 1631 PWs) bands (ev): -5.5658 -5.5658 -2.7002 -2.7002 2.6045 2.6045 2.9446 2.9446 3.3500 3.3500 5.6695 5.6695 5.9160 5.9160 7.5406 7.5406 8.4926 8.4926 8.7601 8.7601 9.8140 9.8140 11.4482 11.4482 11.7160 11.7160 14.4668 14.4668 15.3428 15.3428 k = 0.0673 0.0389-0.0000 ( 1631 PWs) bands (ev): -5.5504 -5.5504 -2.7076 -2.7076 2.6209 2.6209 2.9544 2.9544 3.3603 3.3603 5.6532 5.6532 5.9003 5.9003 7.5035 7.5035 8.4778 8.4778 8.7533 8.7533 9.7969 9.7969 11.4249 11.4249 11.7027 11.7027 14.5505 14.5505 15.4064 15.4064 k = 0.0769 0.0444-0.0000 ( 1619 PWs) bands (ev): -5.5327 -5.5327 -2.7159 -2.7159 2.6396 2.6396 2.9657 2.9657 3.3721 3.3721 5.6341 5.6341 5.8827 5.8827 7.4615 7.4615 8.4609 8.4609 8.7461 8.7461 9.7758 9.7758 11.4009 11.4009 11.6906 11.6906 14.6410 14.6410 15.4775 15.4775 k = 0.0865 0.0500-0.0000 ( 1615 PWs) bands (ev): -5.5127 -5.5127 -2.7253 -2.7253 2.6606 2.6606 2.9786 2.9786 3.3855 3.3855 5.6117 5.6117 5.8635 5.8635 7.4149 7.4149 8.4422 8.4422 8.7385 8.7385 9.7501 9.7501 11.3776 11.3776 11.6800 11.6800 14.7364 14.7364 15.5552 15.5552 k = 0.0962 0.0555-0.0000 ( 1611 PWs) bands (ev): -5.4905 -5.4905 -2.7356 -2.7356 2.6838 2.6838 2.9929 2.9929 3.4003 3.4003 5.5858 5.5858 5.8429 5.8429 7.3643 7.3643 8.4220 8.4220 8.7303 8.7303 9.7196 9.7196 11.3560 11.3560 11.6711 11.6711 14.8349 14.8349 15.6381 15.6381 k = 0.1058 0.0611-0.0000 ( 1607 PWs) bands (ev): -5.4660 -5.4660 -2.7469 -2.7469 2.7091 2.7091 3.0088 3.0088 3.4166 3.4166 5.5560 5.5560 5.8214 5.8214 7.3104 7.3104 8.4005 8.4005 8.7212 8.7212 9.6839 9.6839 11.3374 11.3374 11.6640 11.6640 14.9348 14.9348 15.7247 15.7247 k = 0.1154 0.0666-0.0000 ( 1608 PWs) bands (ev): -5.4394 -5.4394 -2.7590 -2.7590 2.7364 2.7364 3.0263 3.0263 3.4342 3.4342 5.5218 5.5218 5.7994 5.7994 7.2539 7.2539 8.3779 8.3779 8.7109 8.7109 9.6429 9.6429 11.3223 11.3223 11.6587 11.6587 15.0339 15.0339 15.8132 15.8132 k = 0.1250 0.0722-0.0000 ( 1606 PWs) bands (ev): -5.4106 -5.4106 -2.7720 -2.7720 2.7654 2.7654 3.0454 3.0454 3.4533 3.4533 5.4830 5.4830 5.7773 5.7773 7.1956 7.1956 8.3543 8.3543 8.6992 8.6992 9.5968 9.5968 11.3113 11.3113 11.6554 11.6554 15.1302 15.1302 15.9016 15.9016 k = 0.1346 0.0777-0.0000 ( 1606 PWs) bands (ev): -5.3797 -5.3797 -2.7858 -2.7858 2.7960 2.7960 3.0661 3.0661 3.4737 3.4737 5.4391 5.4391 5.7555 5.7555 7.1364 7.1364 8.3297 8.3297 8.6857 8.6857 9.5456 9.5456 11.3046 11.3046 11.6540 11.6540 15.2211 15.2211 15.9882 15.9882 k = 0.1442 0.0833-0.0000 ( 1606 PWs) bands (ev): -5.3468 -5.3468 -2.8003 -2.8003 2.8280 2.8280 3.0887 3.0887 3.4954 3.4954 5.3899 5.3899 5.7344 5.7344 7.0771 7.0771 8.3040 8.3040 8.6703 8.6703 9.4898 9.4898 11.3021 11.3021 11.6547 11.6547 15.3037 15.3037 16.0718 16.0718 k = 0.1538 0.0888-0.0000 ( 1608 PWs) bands (ev): -5.3118 -5.3118 -2.8155 -2.8155 2.8609 2.8609 3.1132 3.1132 3.5184 3.5184 5.3352 5.3352 5.7143 5.7143 7.0184 7.0184 8.2771 8.2771 8.6527 8.6527 9.4299 9.4299 11.3034 11.3034 11.6575 11.6575 15.3748 15.3748 16.1522 16.1522 k = 0.1635 0.0944-0.0000 ( 1608 PWs) bands (ev): -5.2749 -5.2749 -2.8313 -2.8313 2.8944 2.8944 3.1398 3.1398 3.5425 3.5425 5.2751 5.2751 5.6954 5.6954 6.9611 6.9611 8.2489 8.2489 8.6326 8.6326 9.3665 9.3665 11.3081 11.3081 11.6625 11.6625 15.4310 15.4310 16.2309 16.2309 k = 0.1731 0.0999-0.0000 ( 1608 PWs) bands (ev): -5.2361 -5.2361 -2.8477 -2.8477 2.9281 2.9281 3.1687 3.1687 3.5678 3.5678 5.2098 5.2098 5.6779 5.6779 6.9057 6.9057 8.2190 8.2190 8.6101 8.6101 9.3003 9.3003 11.3157 11.3157 11.6695 11.6695 15.4701 15.4701 16.3099 16.3099 k = 0.1827 0.1055-0.0000 ( 1608 PWs) bands (ev): -5.1955 -5.1955 -2.8646 -2.8646 2.9616 2.9616 3.2002 3.2002 3.5942 3.5942 5.1397 5.1397 5.6620 5.6620 6.8527 6.8527 8.1873 8.1873 8.5849 8.5849 9.2321 9.2321 11.3255 11.3255 11.6787 11.6787 15.4911 15.4911 16.3914 16.3914 k = 0.1923 0.1110-0.0000 ( 1608 PWs) bands (ev): -5.1531 -5.1531 -2.8820 -2.8820 2.9942 2.9942 3.2343 3.2343 3.6216 3.6216 5.0652 5.0652 5.6478 5.6478 6.8024 6.8024 8.1533 8.1533 8.5570 8.5570 9.1625 9.1625 11.3368 11.3368 11.6899 11.6899 15.4951 15.4951 16.4763 16.4763 k = 0.2019 0.1166-0.0000 ( 1608 PWs) bands (ev): -5.1090 -5.1090 -2.8997 -2.8997 3.0256 3.0256 3.2713 3.2713 3.6499 3.6499 4.9871 4.9871 5.6354 5.6354 6.7549 6.7549 8.1169 8.1169 8.5263 8.5263 9.0924 9.0924 11.3489 11.3489 11.7031 11.7031 15.4844 15.4844 16.5637 16.5637 k = 0.2115 0.1221-0.0000 ( 1608 PWs) bands (ev): -5.0634 -5.0634 -2.9179 -2.9179 3.0553 3.0553 3.3110 3.3110 3.6790 3.6790 4.9062 4.9062 5.6250 5.6250 6.7105 6.7105 8.0777 8.0777 8.4926 8.4926 9.0223 9.0223 11.3611 11.3611 11.7182 11.7182 15.4623 15.4623 16.6518 16.6518 k = 0.2212 0.1277-0.0000 ( 1614 PWs) bands (ev): -5.0163 -5.0163 -2.9364 -2.9364 3.0831 3.0831 3.3533 3.3533 3.7086 3.7086 4.8236 4.8236 5.6167 5.6167 6.6690 6.6690 8.0354 8.0354 8.4560 8.4560 8.9529 8.9529 11.3728 11.3728 11.7352 11.7352 15.4321 15.4321 16.7378 16.7378 k = 0.2308 0.1332-0.0000 ( 1610 PWs) bands (ev): -4.9677 -4.9677 -2.9551 -2.9551 3.1086 3.1086 3.3977 3.3977 3.7385 3.7385 4.7405 4.7405 5.6106 5.6106 6.6304 6.6304 7.9899 7.9899 8.4164 8.4164 8.8849 8.8849 11.3834 11.3834 11.7540 11.7540 15.3967 15.3967 16.8183 16.8183 k = 0.2404 0.1388-0.0000 ( 1614 PWs) bands (ev): -4.9179 -4.9179 -2.9740 -2.9740 3.1315 3.1315 3.4439 3.4439 3.7683 3.7683 4.6586 4.6586 5.6069 5.6069 6.5946 6.5946 7.9411 7.9411 8.3736 8.3736 8.8186 8.8186 11.3922 11.3922 11.7744 11.7744 15.3584 15.3584 16.8898 16.8898 k = 0.2500 0.1443-0.0000 ( 1616 PWs) bands (ev): -4.8668 -4.8668 -2.9931 -2.9931 3.1517 3.1517 3.4909 3.4909 3.7971 3.7971 4.5800 4.5800 5.6057 5.6057 6.5613 6.5613 7.8889 7.8889 8.3277 8.3277 8.7544 8.7544 11.3987 11.3987 11.7964 11.7964 15.3194 15.3194 16.9485 16.9485 k = 0.2596 0.1499-0.0000 ( 1620 PWs) bands (ev): -4.8147 -4.8147 -3.0124 -3.0124 3.1686 3.1686 3.5380 3.5380 3.8240 3.8240 4.5074 4.5074 5.6071 5.6071 6.5304 6.5304 7.8334 7.8334 8.2787 8.2787 8.6925 8.6925 11.4028 11.4028 11.8197 11.8197 15.2813 15.2813 16.9911 16.9911 k = 0.2692 0.1554-0.0000 ( 1620 PWs) bands (ev): -4.7616 -4.7616 -3.0317 -3.0317 3.1816 3.1816 3.5839 3.5839 3.8473 3.8473 4.4446 4.4446 5.6112 5.6112 6.5017 6.5017 7.7748 7.7748 8.2268 8.2268 8.6327 8.6327 11.4039 11.4039 11.8444 11.8444 15.2453 15.2453 17.0155 17.0155 k = 0.2788 0.1610-0.0000 ( 1620 PWs) bands (ev): -4.7077 -4.7077 -3.0511 -3.0511 3.1901 3.1901 3.6266 3.6266 3.8654 3.8654 4.3963 4.3963 5.6182 5.6182 6.4750 6.4750 7.7133 7.7133 8.1722 8.1722 8.5749 8.5749 11.4022 11.4022 11.8701 11.8701 15.2123 15.2123 17.0211 17.0211 k = 0.2885 0.1665-0.0000 ( 1624 PWs) bands (ev): -4.6530 -4.6530 -3.0706 -3.0706 3.1929 3.1929 3.6631 3.6631 3.8780 3.8780 4.3670 4.3670 5.6280 5.6280 6.4500 6.4500 7.6493 7.6493 8.1151 8.1151 8.5186 8.5186 11.3975 11.3975 11.8967 11.8967 15.1830 15.1830 17.0091 17.0091 k = 0.2981 0.1721-0.0000 ( 1614 PWs) bands (ev): -4.5979 -4.5979 -3.0901 -3.0901 3.1888 3.1888 3.6887 3.6887 3.8887 3.8887 4.3595 4.3595 5.6407 5.6407 6.4266 6.4266 7.5832 7.5832 8.0560 8.0560 8.4633 8.4633 11.3900 11.3900 11.9239 11.9239 15.1579 15.1579 16.9818 16.9818 k = 0.3077 0.1776-0.0000 ( 1614 PWs) bands (ev): -4.5423 -4.5423 -3.1096 -3.1096 3.1765 3.1765 3.6987 3.6987 3.9045 3.9045 4.3729 4.3729 5.6564 5.6564 6.4047 6.4047 7.5154 7.5154 7.9952 7.9952 8.4085 8.4085 11.3799 11.3799 11.9515 11.9515 15.1372 15.1372 16.9423 16.9423 k = 0.3173 0.1832-0.0000 ( 1610 PWs) bands (ev): -4.4865 -4.4865 -3.1290 -3.1290 3.1547 3.1547 3.6941 3.6941 3.9296 3.9296 4.4036 4.4036 5.6749 5.6749 6.3840 6.3840 7.4465 7.4465 7.9330 7.9330 8.3537 8.3537 11.3675 11.3675 11.9794 11.9794 15.1211 15.1211 16.8934 16.8934 k = 0.3269 0.1887-0.0000 ( 1608 PWs) bands (ev): -4.4306 -4.4306 -3.1485 -3.1485 3.1228 3.1228 3.6813 3.6813 3.9624 3.9624 4.4475 4.4475 5.6963 5.6963 6.3645 6.3645 7.3767 7.3767 7.8698 7.8698 8.2985 8.2985 11.3532 11.3532 12.0071 12.0071 15.1093 15.1093 16.8379 16.8379 k = 0.3365 0.1943-0.0000 ( 1608 PWs) bands (ev): -4.3747 -4.3747 -3.1680 -3.1680 3.0812 3.0812 3.6671 3.6671 3.9994 3.9994 4.5010 4.5010 5.7205 5.7205 6.3461 6.3461 7.3067 7.3067 7.8058 7.8058 8.2426 8.2426 11.3375 11.3375 12.0346 12.0346 15.1018 15.1018 16.7779 16.7779 k = 0.3462 0.1999-0.0000 ( 1620 PWs) bands (ev): -4.3192 -4.3192 -3.1874 -3.1874 3.0313 3.0313 3.6549 3.6549 4.0384 4.0384 4.5616 4.5616 5.7471 5.7471 6.3288 6.3288 7.2367 7.2367 7.7413 7.7413 8.1856 8.1856 11.3207 11.3207 12.0616 12.0616 15.0982 15.0982 16.7153 16.7153 k = 0.3558 0.2054-0.0000 ( 1620 PWs) bands (ev): -4.2641 -4.2641 -3.2069 -3.2069 2.9752 2.9752 3.6459 3.6459 4.0781 4.0781 4.6274 4.6274 5.7761 5.7761 6.3128 6.3128 7.1671 7.1671 7.6766 7.6766 8.1275 8.1275 11.3033 11.3033 12.0880 12.0880 15.0982 15.0982 16.6516 16.6516 k = 0.3654 0.2110-0.0000 ( 1622 PWs) bands (ev): -4.2097 -4.2097 -3.2265 -3.2265 2.9149 2.9149 3.6400 3.6400 4.1178 4.1178 4.6971 4.6971 5.8069 5.8069 6.2982 6.2982 7.0983 7.0983 7.6119 7.6119 8.0683 8.0683 11.2859 11.2859 12.1135 12.1135 15.1013 15.1013 16.5879 16.5879 k = 0.3750 0.2165-0.0000 ( 1624 PWs) bands (ev): -4.1561 -4.1561 -3.2462 -3.2462 2.8526 2.8526 3.6365 3.6365 4.1571 4.1571 4.7695 4.7695 5.8392 5.8392 6.2855 6.2855 7.0304 7.0304 7.5475 7.5475 8.0082 8.0082 11.2686 11.2686 12.1379 12.1379 15.1071 15.1071 16.5251 16.5251 k = 0.3846 0.2221-0.0000 ( 1624 PWs) bands (ev): -4.1035 -4.1035 -3.2660 -3.2660 2.7900 2.7900 3.6348 3.6348 4.1958 4.1958 4.8437 4.8437 5.8720 5.8720 6.2753 6.2753 6.9638 6.9638 7.4836 7.4836 7.9473 7.9473 11.2519 11.2519 12.1612 12.1612 15.1151 15.1151 16.4642 16.4642 k = 0.3942 0.2276-0.0000 ( 1630 PWs) bands (ev): -4.0522 -4.0522 -3.2859 -3.2859 2.7285 2.7285 3.6343 3.6343 4.2334 4.2334 4.9187 4.9187 5.9047 5.9047 6.2685 6.2685 6.8984 6.8984 7.4203 7.4203 7.8862 7.8862 11.2360 11.2360 12.1832 12.1832 15.1248 15.1248 16.4057 16.4057 k = 0.4038 0.2332-0.0000 ( 1630 PWs) bands (ev): -4.0022 -4.0022 -3.3061 -3.3061 2.6693 2.6693 3.6347 3.6347 4.2699 4.2699 4.9936 4.9936 5.9358 5.9358 6.2665 6.2665 6.8345 6.8345 7.3580 7.3580 7.8254 7.8254 11.2212 11.2212 12.2036 12.2036 15.1357 15.1357 16.3503 16.3503 k = 0.4135 0.2387-0.0000 ( 1636 PWs) bands (ev): -3.9538 -3.9538 -3.3266 -3.3266 2.6134 2.6134 3.6355 3.6355 4.3047 4.3047 5.0674 5.0674 5.9642 5.9642 6.2707 6.2707 6.7720 6.7720 7.2969 7.2969 7.7656 7.7656 11.2076 11.2076 12.2225 12.2225 15.1474 15.1474 16.2984 16.2984 k = 0.4231 0.2443-0.0000 ( 1636 PWs) bands (ev): -3.9073 -3.9073 -3.3474 -3.3474 2.5616 2.5616 3.6365 3.6365 4.3377 4.3377 5.1390 5.1390 5.9889 5.9889 6.2821 6.2821 6.7112 6.7112 7.2370 7.2370 7.7078 7.7078 11.1954 11.1954 12.2397 12.2397 15.1593 15.1593 16.2506 16.2506 k = 0.4327 0.2498-0.0000 ( 1636 PWs) bands (ev): -3.8628 -3.8628 -3.3686 -3.3686 2.5144 2.5144 3.6376 3.6376 4.3684 4.3684 5.2072 5.2072 6.0099 6.0099 6.3007 6.3007 6.6524 6.6524 7.1785 7.1785 7.6529 7.6529 11.1845 11.1845 12.2551 12.2551 15.1712 15.1712 16.2073 16.2073 k = 0.4423 0.2554-0.0000 ( 1628 PWs) bands (ev): -3.8206 -3.8206 -3.3900 -3.3900 2.4725 2.4725 3.6387 3.6387 4.3963 4.3963 5.2706 5.2706 6.0286 6.0286 6.3246 6.3246 6.5970 6.5970 7.1218 7.1218 7.6022 7.6022 11.1752 11.1752 12.2686 12.2686 15.1824 15.1824 16.1688 16.1688 k = 0.4519 0.2609-0.0000 ( 1628 PWs) bands (ev): -3.7810 -3.7810 -3.4116 -3.4116 2.4362 2.4362 3.6397 3.6397 4.4211 4.4211 5.3274 5.3274 6.0474 6.0474 6.3481 6.3481 6.5485 6.5485 7.0671 7.0671 7.5567 7.5567 11.1673 11.1673 12.2802 12.2802 15.1927 15.1927 16.1355 16.1355 k = 0.4615 0.2665-0.0000 ( 1616 PWs) bands (ev): -3.7445 -3.7445 -3.4331 -3.4331 2.4061 2.4061 3.6405 3.6405 4.4422 4.4422 5.3761 5.3761 6.0689 6.0689 6.3592 6.3592 6.5168 6.5168 7.0151 7.0151 7.5176 7.5176 11.1610 11.1610 12.2897 12.2897 15.2018 15.2018 16.1078 16.1078 k = 0.4712 0.2720-0.0000 ( 1616 PWs) bands (ev): -3.7121 -3.7121 -3.4538 -3.4538 2.3823 2.3823 3.6412 3.6412 4.4592 4.4592 5.4152 5.4152 6.0953 6.0953 6.3427 6.3427 6.5142 6.5142 6.9674 6.9674 7.4861 7.4861 11.1560 11.1560 12.2972 12.2972 15.2091 15.2091 16.0858 16.0858 k = 0.4808 0.2776-0.0000 ( 1620 PWs) bands (ev): -3.6851 -3.6851 -3.4722 -3.4722 2.3652 2.3652 3.6417 3.6417 4.4716 4.4716 5.4436 5.4436 6.1278 6.1278 6.3041 6.3041 6.5319 6.5319 6.9268 6.9268 7.4629 7.4629 11.1525 11.1525 12.3026 12.3026 15.2146 15.2146 16.0700 16.0700 k = 0.4904 0.2831-0.0000 ( 1614 PWs) bands (ev): -3.6663 -3.6663 -3.4858 -3.4858 2.3548 2.3548 3.6420 3.6420 4.4792 4.4792 5.4607 5.4607 6.1663 6.1663 6.2578 6.2578 6.5508 6.5508 6.8981 6.8981 7.4488 7.4488 11.1504 11.1504 12.3058 12.3058 15.2180 15.2180 16.0604 16.0604 k = 0.5000 0.2887-0.0000 ( 1610 PWs) bands (ev): -3.6594 -3.6594 -3.4910 -3.4910 2.3514 2.3514 3.6421 3.6421 4.4818 4.4818 5.4665 5.4665 6.2046 6.2046 6.2165 6.2165 6.5587 6.5587 6.8874 6.8874 7.4440 7.4440 11.1497 11.1497 12.3069 12.3069 15.2191 15.2191 16.0572 16.0572 k = 0.5000 0.2887-0.0000 ( 1610 PWs) bands (ev): -3.6594 -3.6594 -3.4910 -3.4910 2.3514 2.3514 3.6421 3.6421 4.4818 4.4818 5.4665 5.4665 6.2046 6.2046 6.2165 6.2165 6.5587 6.5587 6.8874 6.8874 7.4440 7.4440 11.1497 11.1497 12.3069 12.3069 15.2191 15.2191 16.0572 16.0572 k = 0.4944 0.2983-0.0000 ( 1614 PWs) bands (ev): -3.6588 -3.6588 -3.4910 -3.4910 2.3525 2.3525 3.6411 3.6411 4.4820 4.4820 5.4661 5.4661 6.1902 6.1902 6.2247 6.2247 6.5489 6.5489 6.8938 6.8938 7.4558 7.4558 11.1483 11.1483 12.2998 12.2998 15.2176 15.2176 16.0660 16.0660 k = 0.4889 0.3079-0.0000 ( 1612 PWs) bands (ev): -3.6571 -3.6571 -3.4908 -3.4908 2.3559 2.3559 3.6383 3.6383 4.4824 4.4824 5.4647 5.4647 6.1658 6.1658 6.2285 6.2285 6.5265 6.5265 6.9096 6.9096 7.4896 7.4896 11.1439 11.1439 12.2787 12.2787 15.2131 15.2131 16.0923 16.0923 k = 0.4833 0.3175-0.0000 ( 1616 PWs) bands (ev): -3.6542 -3.6542 -3.4905 -3.4905 2.3616 2.3616 3.6337 3.6337 4.4832 4.4832 5.4619 5.4619 6.1321 6.1321 6.2224 6.2224 6.5058 6.5058 6.9293 6.9293 7.5418 7.5418 11.1366 11.1366 12.2443 12.2443 15.2055 15.2055 16.1352 16.1352 k = 0.4778 0.3272-0.0000 ( 1616 PWs) bands (ev): -3.6503 -3.6503 -3.4901 -3.4901 2.3695 2.3695 3.6274 3.6274 4.4844 4.4844 5.4569 5.4569 6.0830 6.0830 6.2110 6.2110 6.4965 6.4965 6.9499 6.9499 7.6077 7.6077 11.1263 11.1263 12.1977 12.1977 15.1947 15.1947 16.1937 16.1937 k = 0.4722 0.3368-0.0000 ( 1616 PWs) bands (ev): -3.6452 -3.6452 -3.4895 -3.4895 2.3796 2.3796 3.6195 3.6195 4.4860 4.4860 5.4485 5.4485 6.0162 6.0162 6.2022 6.2022 6.4986 6.4986 6.9711 6.9711 7.6828 7.6828 11.1131 11.1131 12.1402 12.1402 15.1804 15.1804 16.2662 16.2662 k = 0.4667 0.3464-0.0000 ( 1624 PWs) bands (ev): -3.6392 -3.6392 -3.4889 -3.4889 2.3919 2.3919 3.6101 3.6101 4.4879 4.4879 5.4354 5.4354 5.9365 5.9365 6.2001 6.2001 6.5075 6.5075 6.9938 6.9938 7.7633 7.7633 11.0969 11.0969 12.0733 12.0733 15.1627 15.1627 16.3513 16.3513 k = 0.4611 0.3560-0.0000 ( 1624 PWs) bands (ev): -3.6322 -3.6322 -3.4880 -3.4880 2.4064 2.4064 3.5995 3.5995 4.4901 4.4901 5.4159 5.4159 5.8508 5.8508 6.2053 6.2053 6.5189 6.5189 7.0191 7.0191 7.8464 7.8464 11.0777 11.0777 11.9984 11.9984 15.1414 15.1414 16.4470 16.4470 k = 0.4556 0.3657-0.0000 ( 1624 PWs) bands (ev): -3.6243 -3.6243 -3.4870 -3.4870 2.4231 2.4231 3.5878 3.5878 4.4925 4.4925 5.3874 5.3874 5.7657 5.7657 6.2173 6.2173 6.5300 6.5300 7.0478 7.0478 7.9299 7.9299 11.0557 11.0557 11.9172 11.9172 15.1167 15.1167 16.5515 16.5515 k = 0.4500 0.3753-0.0000 ( 1628 PWs) bands (ev): -3.6156 -3.6156 -3.4858 -3.4858 2.4418 2.4418 3.5753 3.5753 4.4946 4.4946 5.3472 5.3472 5.6873 5.6873 6.2354 6.2354 6.5392 6.5392 7.0806 7.0806 8.0121 8.0121 11.0307 11.0307 11.8310 11.8310 15.0888 15.0888 16.6625 16.6625 k = 0.4444 0.3849-0.0000 ( 1628 PWs) bands (ev): -3.6062 -3.6062 -3.4844 -3.4844 2.4626 2.4626 3.5622 3.5622 4.4960 4.4960 5.2930 5.2930 5.6204 5.6204 6.2587 6.2587 6.5459 6.5459 7.1178 7.1178 8.0920 8.0920 11.0030 11.0030 11.7413 11.7413 15.0580 15.0580 16.7772 16.7772 k = 0.4389 0.3945-0.0000 ( 1624 PWs) bands (ev): -3.5963 -3.5963 -3.4827 -3.4827 2.4854 2.4854 3.5487 3.5487 4.4956 4.4956 5.2257 5.2257 5.5667 5.5667 6.2859 6.2859 6.5502 6.5502 7.1593 7.1593 8.1684 8.1684 10.9725 10.9725 11.6492 11.6492 15.0248 15.0248 16.8918 16.8918 k = 0.4333 0.4041-0.0000 ( 1620 PWs) bands (ev): -3.5859 -3.5859 -3.4807 -3.4807 2.5100 2.5100 3.5351 3.5351 4.4923 4.4923 5.1499 5.1499 5.5243 5.5243 6.3154 6.3154 6.5529 6.5529 7.2049 7.2049 8.2406 8.2406 10.9394 10.9394 11.5560 11.5560 14.9898 14.9898 17.0001 17.0001 k = 0.4278 0.4138-0.0000 ( 1620 PWs) bands (ev): -3.5753 -3.5753 -3.4783 -3.4783 2.5366 2.5366 3.5214 3.5214 4.4838 4.4838 5.0719 5.0719 5.4902 5.4902 6.3451 6.3451 6.5556 6.5556 7.2542 7.2542 8.3078 8.3078 10.9039 10.9039 11.4627 11.4627 14.9536 14.9536 17.0949 17.0949 k = 0.4222 0.4234-0.0000 ( 1610 PWs) bands (ev): -3.5646 -3.5646 -3.4755 -3.4755 2.5648 2.5648 3.5080 3.5080 4.4672 4.4672 4.9984 4.9984 5.4618 5.4618 6.3719 6.3719 6.5607 6.5607 7.3068 7.3068 8.3696 8.3696 10.8662 10.8662 11.3702 11.3702 14.9169 14.9169 17.1739 17.1739 k = 0.4167 0.4330-0.0000 ( 1610 PWs) bands (ev): -3.5540 -3.5540 -3.4721 -3.4721 2.5948 2.5948 3.4949 3.4949 4.4391 4.4391 4.9353 4.9353 5.4373 5.4373 6.3918 6.3918 6.5717 6.5717 7.3621 7.3621 8.4252 8.4252 10.8266 10.8266 11.2796 11.2796 14.8803 14.8803 17.2429 17.2429 k = 0.4111 0.4426-0.0000 ( 1610 PWs) bands (ev): -3.5438 -3.5438 -3.4681 -3.4681 2.6262 2.6262 3.4824 3.4824 4.3965 4.3965 4.8870 4.8870 5.4160 5.4160 6.4019 6.4019 6.5912 6.5912 7.4198 7.4198 8.4743 8.4743 10.7854 10.7854 11.1918 11.1918 14.8444 14.8444 17.3088 17.3088 k = 0.4056 0.4523-0.0000 ( 1610 PWs) bands (ev): -3.5342 -3.5342 -3.4633 -3.4633 2.6591 2.6591 3.4705 3.4705 4.3394 4.3394 4.8547 4.8547 5.3975 5.3975 6.4019 6.4019 6.6192 6.6192 7.4795 7.4795 8.5164 8.5164 10.7430 10.7430 11.1075 11.1075 14.8097 14.8097 17.3752 17.3752 k = 0.4000 0.4619-0.0000 ( 1606 PWs) bands (ev): -3.5254 -3.5254 -3.4578 -3.4578 2.6933 2.6933 3.4593 3.4593 4.2707 4.2707 4.8363 4.8363 5.3817 5.3817 6.3940 6.3940 6.6528 6.6528 7.5408 7.5408 8.5511 8.5511 10.6998 10.6998 11.0276 11.0276 14.7766 14.7766 17.4434 17.4434 k = 0.3944 0.4715-0.0000 ( 1611 PWs) bands (ev): -3.5176 -3.5176 -3.4515 -3.4515 2.7285 2.7285 3.4488 3.4488 4.1944 4.1944 4.8281 4.8281 5.3686 5.3686 6.3809 6.3809 6.6894 6.6894 7.6033 7.6033 8.5782 8.5782 10.6561 10.6561 10.9529 10.9529 14.7456 14.7456 17.5133 17.5133 k = 0.3889 0.4811-0.0000 ( 1623 PWs) bands (ev): -3.5106 -3.5106 -3.4446 -3.4446 2.7647 2.7647 3.4391 3.4391 4.1145 4.1145 4.8267 4.8267 5.3582 5.3582 6.3643 6.3643 6.7267 6.7267 7.6666 7.6666 8.5974 8.5974 10.6126 10.6126 10.8841 10.8841 14.7169 14.7169 17.5843 17.5843 k = 0.3833 0.4907-0.0000 ( 1619 PWs) bands (ev): -3.5046 -3.5046 -3.4373 -3.4373 2.8014 2.8014 3.4299 3.4299 4.0342 4.0342 4.8294 4.8294 5.3506 5.3506 6.3455 6.3455 6.7633 6.7633 7.7304 7.7304 8.6085 8.6085 10.5698 10.5698 10.8219 10.8219 14.6907 14.6907 17.6554 17.6554 k = 0.3778 0.5004-0.0000 ( 1625 PWs) bands (ev): -3.4992 -3.4992 -3.4300 -3.4300 2.8385 2.8385 3.4211 3.4211 3.9558 3.9558 4.8344 4.8344 5.3459 5.3459 6.3255 6.3255 6.7981 6.7981 7.7942 7.7942 8.6117 8.6117 10.5284 10.5284 10.7666 10.7666 14.6673 14.6673 17.7252 17.7252 k = 0.3722 0.5100-0.0000 ( 1629 PWs) bands (ev): -3.4944 -3.4944 -3.4229 -3.4229 2.8755 2.8755 3.4124 3.4124 3.8813 3.8813 4.8403 4.8403 5.3439 5.3439 6.3051 6.3051 6.8301 6.8301 7.8575 7.8575 8.6070 8.6070 10.4891 10.4891 10.7185 10.7185 14.6466 14.6466 17.7923 17.7923 k = 0.3667 0.5196-0.0000 ( 1629 PWs) bands (ev): -3.4901 -3.4901 -3.4164 -3.4164 2.9119 2.9119 3.4032 3.4032 3.8129 3.8129 4.8464 4.8464 5.3445 5.3445 6.2848 6.2848 6.8588 6.8588 7.9199 7.9199 8.5949 8.5949 10.4531 10.4531 10.6775 10.6775 14.6287 14.6287 17.8550 17.8550 k = 0.3611 0.5292-0.0000 ( 1633 PWs) bands (ev): -3.4862 -3.4862 -3.4107 -3.4107 2.9470 2.9470 3.3929 3.3929 3.7524 3.7524 4.8519 4.8519 5.3472 5.3472 6.2654 6.2654 6.8836 6.8836 7.9806 7.9806 8.5759 8.5759 10.4211 10.4211 10.6434 10.6434 14.6137 14.6137 17.9115 17.9115 k = 0.3556 0.5389-0.0000 ( 1633 PWs) bands (ev): -3.4826 -3.4826 -3.4061 -3.4061 2.9798 2.9798 3.3811 3.3811 3.7018 3.7018 4.8566 4.8566 5.3515 5.3515 6.2478 6.2478 6.9042 6.9042 8.0388 8.0388 8.5511 8.5511 10.3942 10.3942 10.6160 10.6160 14.6016 14.6016 17.9598 17.9598 k = 0.3500 0.5485-0.0000 ( 1633 PWs) bands (ev): -3.4794 -3.4794 -3.4026 -3.4026 3.0088 3.0088 3.3676 3.3676 3.6628 3.6628 4.8603 4.8603 5.3565 5.3565 6.2325 6.2325 6.9202 6.9202 8.0928 8.0928 8.5223 8.5223 10.3730 10.3730 10.5949 10.5949 14.5922 14.5922 17.9985 17.9985 k = 0.3444 0.5581-0.0000 ( 1631 PWs) bands (ev): -3.4767 -3.4767 -3.4003 -3.4003 3.0320 3.0320 3.3541 3.3541 3.6362 3.6362 4.8629 4.8629 5.3613 5.3613 6.2206 6.2206 6.9315 6.9315 8.1400 8.1400 8.4926 8.4926 10.3580 10.3580 10.5799 10.5799 14.5856 14.5856 18.0261 18.0261 k = 0.3389 0.5677-0.0000 ( 1637 PWs) bands (ev): -3.4748 -3.4748 -3.3992 -3.3992 3.0472 3.0472 3.3436 3.3436 3.6214 3.6214 4.8644 4.8644 5.3650 5.3650 6.2129 6.2129 6.9381 6.9381 8.1747 8.1747 8.4679 8.4679 10.3493 10.3493 10.5707 10.5707 14.5817 14.5817 18.0422 18.0422 k = 0.3333 0.5774-0.0000 ( 1635 PWs) bands (ev): -3.4740 -3.4740 -3.3989 -3.3989 3.0523 3.0523 3.3396 3.3396 3.6169 3.6169 4.8648 4.8648 5.3664 5.3664 6.2101 6.2101 6.9403 6.9403 8.1882 8.1882 8.4575 8.4575 10.3466 10.3466 10.5676 10.5676 14.5804 14.5804 18.0474 18.0474 k = 0.3333 0.5774-0.0000 ( 1635 PWs) bands (ev): -3.4740 -3.4740 -3.3989 -3.3989 3.0523 3.0523 3.3396 3.3396 3.6169 3.6169 4.8648 4.8648 5.3664 5.3664 6.2101 6.2101 6.9403 6.9403 8.1882 8.1882 8.4575 8.4575 10.3466 10.3466 10.5676 10.5676 14.5804 14.5804 18.0474 18.0474 k = 0.3278 0.5677-0.0000 ( 1635 PWs) bands (ev): -3.4750 -3.4750 -3.3990 -3.3990 3.0476 3.0476 3.3437 3.3437 3.6208 3.6208 4.8644 4.8644 5.3647 5.3647 6.2131 6.2131 6.9383 6.9383 8.1741 8.1741 8.4686 8.4686 10.3490 10.3490 10.5709 10.5709 14.5817 14.5817 18.0428 18.0428 k = 0.3222 0.5581-0.0000 ( 1637 PWs) bands (ev): -3.4785 -3.4785 -3.3989 -3.3989 3.0355 3.0355 3.3550 3.3550 3.6318 3.6318 4.8630 4.8630 5.3592 5.3592 6.2222 6.2222 6.9326 6.9326 8.1364 8.1364 8.4978 8.4978 10.3554 10.3554 10.5811 10.5811 14.5854 14.5854 18.0305 18.0305 k = 0.3167 0.5485-0.0000 ( 1633 PWs) bands (ev): -3.4852 -3.4852 -3.3979 -3.3979 3.0195 3.0195 3.3711 3.3711 3.6484 3.6484 4.8606 4.8606 5.3494 5.3494 6.2375 6.2375 6.9238 6.9238 8.0838 8.0838 8.5372 8.5372 10.3644 10.3644 10.5988 10.5988 14.5916 14.5916 18.0125 18.0125 k = 0.3111 0.5389-0.0000 ( 1633 PWs) bands (ev): -3.4956 -3.4956 -3.3957 -3.3957 3.0026 3.0026 3.3897 3.3897 3.6698 3.6698 4.8573 4.8573 5.3352 5.3352 6.2590 6.2590 6.9126 6.9126 8.0225 8.0225 8.5812 8.5812 10.3747 10.3747 10.6247 10.6247 14.6002 14.6002 17.9907 17.9907 k = 0.3056 0.5292-0.0000 ( 1627 PWs) bands (ev): -3.5099 -3.5099 -3.3921 -3.3921 2.9872 2.9872 3.4093 3.4093 3.6949 3.6949 4.8528 4.8528 5.3171 5.3171 6.2861 6.2861 6.9000 6.9000 7.9561 7.9561 8.6272 8.6272 10.3851 10.3851 10.6587 10.6587 14.6112 14.6112 17.9667 17.9667 k = 0.3000 0.5196-0.0000 ( 1627 PWs) bands (ev): -3.5280 -3.5280 -3.3872 -3.3872 2.9745 2.9745 3.4292 3.4292 3.7229 3.7229 4.8470 4.8470 5.2953 5.2953 6.3180 6.3180 6.8868 6.8868 7.8866 7.8866 8.6738 8.6738 10.3952 10.3952 10.7004 10.7004 14.6245 14.6245 17.9418 17.9418 k = 0.2944 0.5100-0.0000 ( 1627 PWs) bands (ev): -3.5497 -3.5497 -3.3811 -3.3811 2.9656 2.9656 3.4488 3.4488 3.7530 3.7530 4.8396 4.8396 5.2706 5.2706 6.3537 6.3537 6.8741 6.8741 7.8157 7.8157 8.7202 8.7202 10.4048 10.4048 10.7491 10.7491 14.6401 14.6401 17.9171 17.9171 k = 0.2889 0.5004-0.0000 ( 1623 PWs) bands (ev): -3.5750 -3.5750 -3.3740 -3.3740 2.9608 2.9608 3.4680 3.4680 3.7843 3.7843 4.8303 4.8303 5.2438 5.2438 6.3920 6.3920 6.8630 6.8630 7.7446 7.7446 8.7660 8.7660 10.4141 10.4141 10.8036 10.8036 14.6580 14.6580 17.8931 17.8931 k = 0.2833 0.4907-0.0000 ( 1621 PWs) bands (ev): -3.6035 -3.6035 -3.3660 -3.3660 2.9606 2.9606 3.4868 3.4868 3.8162 3.8162 4.8187 4.8187 5.2158 5.2158 6.4315 6.4315 6.8549 6.8549 7.6745 7.6745 8.8110 8.8110 10.4231 10.4231 10.8629 10.8629 14.6782 14.6782 17.8706 17.8706 k = 0.2778 0.4811-0.0000 ( 1617 PWs) bands (ev): -3.6352 -3.6352 -3.3573 -3.3573 2.9650 2.9650 3.5053 3.5053 3.8479 3.8479 4.8044 4.8044 5.1874 5.1874 6.4706 6.4706 6.8509 6.8509 7.6065 7.6065 8.8550 8.8550 10.4323 10.4323 10.9258 10.9258 14.7006 14.7006 17.8500 17.8500 k = 0.2722 0.4715-0.0000 ( 1621 PWs) bands (ev): -3.6699 -3.6699 -3.3478 -3.3478 2.9740 2.9740 3.5234 3.5234 3.8790 3.8790 4.7870 4.7870 5.1595 5.1595 6.5072 6.5072 6.8525 6.8525 7.5418 7.5418 8.8978 8.8978 10.4418 10.4418 10.9912 10.9912 14.7254 14.7254 17.8316 17.8316 k = 0.2667 0.4619-0.0000 ( 1625 PWs) bands (ev): -3.7074 -3.7074 -3.3377 -3.3377 2.9873 2.9873 3.5412 3.5412 3.9087 3.9087 4.7660 4.7660 5.1330 5.1330 6.5398 6.5398 6.8604 6.8604 7.4821 7.4821 8.9394 8.9394 10.4517 10.4517 11.0583 11.0583 14.7525 14.7525 17.8157 17.8157 k = 0.2611 0.4523-0.0000 ( 1617 PWs) bands (ev): -3.7475 -3.7475 -3.3269 -3.3269 3.0047 3.0047 3.5588 3.5588 3.9367 3.9367 4.7413 4.7413 5.1085 5.1085 6.5670 6.5670 6.8748 6.8748 7.4293 7.4293 8.9795 8.9795 10.4624 10.4624 11.1261 11.1261 14.7819 14.7819 17.8025 17.8025 k = 0.2556 0.4426-0.0000 ( 1621 PWs) bands (ev): -3.7901 -3.7901 -3.3155 -3.3155 3.0258 3.0258 3.5762 3.5762 3.9624 3.9624 4.7129 4.7129 5.0867 5.0867 6.5884 6.5884 6.8940 6.8940 7.3858 7.3858 9.0182 9.0182 10.4739 10.4739 11.1937 11.1937 14.8137 14.8137 17.7922 17.7922 k = 0.2500 0.4330-0.0000 ( 1621 PWs) bands (ev): -3.8350 -3.8350 -3.3035 -3.3035 3.0500 3.0500 3.5935 3.5935 3.9854 3.9854 4.6811 4.6811 5.0679 5.0679 6.6043 6.6043 6.9150 6.9150 7.3546 7.3546 9.0554 9.0554 10.4864 10.4864 11.2605 11.2605 14.8479 14.8479 17.7849 17.7849 k = 0.2444 0.4234-0.0000 ( 1621 PWs) bands (ev): -3.8820 -3.8820 -3.2910 -3.2910 3.0769 3.0769 3.6108 3.6108 4.0052 4.0052 4.6464 4.6464 5.0522 5.0522 6.6155 6.6155 6.9342 6.9342 7.3390 7.3390 9.0909 9.0909 10.5000 10.5000 11.3256 11.3256 14.8844 14.8844 17.7808 17.7808 k = 0.2389 0.4138-0.0000 ( 1617 PWs) bands (ev): -3.9308 -3.9308 -3.2778 -3.2778 3.1056 3.1056 3.6283 3.6283 4.0214 4.0214 4.6096 4.6096 5.0396 5.0396 6.6223 6.6223 6.9495 6.9495 7.3409 7.3409 9.1246 9.1246 10.5148 10.5148 11.3884 11.3884 14.9234 14.9234 17.7798 17.7798 k = 0.2333 0.4041-0.0000 ( 1617 PWs) bands (ev): -3.9814 -3.9814 -3.2641 -3.2641 3.1353 3.1353 3.6460 3.6460 4.0334 4.0334 4.5719 4.5719 5.0301 5.0301 6.6247 6.6247 6.9615 6.9615 7.3596 7.3596 9.1567 9.1567 10.5311 10.5311 11.4482 11.4482 14.9647 14.9647 17.7816 17.7816 k = 0.2278 0.3945-0.0000 ( 1621 PWs) bands (ev): -4.0334 -4.0334 -3.2499 -3.2499 3.1649 3.1649 3.6642 3.6642 4.0408 4.0408 4.5346 4.5346 5.0237 5.0237 6.6225 6.6225 6.9737 6.9737 7.3921 7.3921 9.1868 9.1868 10.5488 10.5488 11.5044 11.5044 15.0085 15.0085 17.7856 17.7856 k = 0.2222 0.3849-0.0000 ( 1623 PWs) bands (ev): -4.0868 -4.0868 -3.2352 -3.2352 3.1935 3.1935 3.6829 3.6829 4.0429 4.0429 4.4991 4.4991 5.0204 5.0204 6.6159 6.6159 6.9895 6.9895 7.4344 7.4344 9.2152 9.2152 10.5681 10.5681 11.5566 11.5566 15.0545 15.0545 17.7881 17.7881 k = 0.2167 0.3753-0.0000 ( 1619 PWs) bands (ev): -4.1412 -4.1412 -3.2200 -3.2200 3.2198 3.2198 3.7019 3.7019 4.0392 4.0392 4.4672 4.4672 5.0200 5.0200 6.6056 6.6056 7.0115 7.0115 7.4831 7.4831 9.2416 9.2416 10.5892 10.5892 11.6041 11.6041 15.1029 15.1029 17.7728 17.7728 k = 0.2111 0.3657-0.0000 ( 1617 PWs) bands (ev): -4.1965 -4.1965 -3.2043 -3.2043 3.2430 3.2430 3.7207 3.7207 4.0294 4.0294 4.4410 4.4410 5.0226 5.0226 6.5930 6.5930 7.0405 7.0405 7.5357 7.5357 9.2662 9.2662 10.6120 10.6120 11.6465 11.6465 15.1536 15.1536 17.7178 17.7178 k = 0.2056 0.3560-0.0000 ( 1621 PWs) bands (ev): -4.2525 -4.2525 -3.1882 -3.1882 3.2622 3.2622 3.7383 3.7383 4.0133 4.0133 4.4224 4.4224 5.0282 5.0282 6.5797 6.5797 7.0764 7.0764 7.5904 7.5904 9.2888 9.2888 10.6366 10.6366 11.6836 11.6836 15.2063 15.2063 17.6437 17.6437 k = 0.2000 0.3464-0.0000 ( 1619 PWs) bands (ev): -4.3090 -4.3090 -3.1717 -3.1717 3.2767 3.2767 3.7529 3.7529 3.9917 3.9917 4.4131 4.4131 5.0366 5.0366 6.5668 6.5668 7.1186 7.1186 7.6460 7.6460 9.3096 9.3096 10.6631 10.6631 11.7150 11.7150 15.2611 15.2611 17.5643 17.5643 k = 0.1944 0.3368-0.0000 ( 1617 PWs) bands (ev): -4.3658 -4.3658 -3.1548 -3.1548 3.2863 3.2863 3.7621 3.7621 3.9664 3.9664 4.4145 4.4145 5.0479 5.0479 6.5556 6.5556 7.1666 7.1666 7.7015 7.7015 9.3286 9.3286 10.6915 10.6915 11.7406 11.7406 15.3178 15.3178 17.4826 17.4826 k = 0.1889 0.3272-0.0000 ( 1617 PWs) bands (ev): -4.4228 -4.4228 -3.1375 -3.1375 3.2910 3.2910 3.7626 3.7626 3.9400 3.9400 4.4271 4.4271 5.0620 5.0620 6.5468 6.5468 7.2195 7.2195 7.7565 7.7565 9.3457 9.3457 10.7218 10.7218 11.7602 11.7602 15.3762 15.3762 17.3992 17.3992 k = 0.1833 0.3175-0.0000 ( 1613 PWs) bands (ev): -4.4797 -4.4797 -3.1199 -3.1199 3.2909 3.2909 3.7514 3.7514 3.9156 3.9156 4.4509 4.4509 5.0788 5.0788 6.5410 6.5410 7.2768 7.2768 7.8105 7.8105 9.3612 9.3612 10.7538 10.7538 11.7738 11.7738 15.4360 15.4360 17.3143 17.3143 k = 0.1778 0.3079-0.0000 ( 1617 PWs) bands (ev): -4.5365 -4.5365 -3.1020 -3.1020 3.2865 3.2865 3.7279 3.7279 3.8945 3.8945 4.4852 4.4852 5.0983 5.0983 6.5384 6.5384 7.3378 7.3378 7.8631 7.8631 9.3750 9.3750 10.7877 10.7877 11.7816 11.7816 15.4971 15.4971 17.2276 17.2276 k = 0.1722 0.2983-0.0000 ( 1621 PWs) bands (ev): -4.5928 -4.5928 -3.0839 -3.0839 3.2781 3.2781 3.6941 3.6941 3.8759 3.8759 4.5288 4.5288 5.1202 5.1202 6.5395 6.5395 7.4021 7.4021 7.9141 7.9141 9.3873 9.3873 10.8231 10.8231 11.7838 11.7838 15.5591 15.5591 17.1390 17.1390 k = 0.1667 0.2887-0.0000 ( 1621 PWs) bands (ev): -4.6487 -4.6487 -3.0655 -3.0655 3.2660 3.2660 3.6533 3.6533 3.8576 3.8576 4.5801 4.5801 5.1447 5.1447 6.5443 6.5443 7.4689 7.4689 7.9636 7.9636 9.3982 9.3982 10.8600 10.8600 11.7806 11.7806 15.6216 15.6216 17.0485 17.0485 k = 0.1611 0.2791-0.0000 ( 1617 PWs) bands (ev): -4.7040 -4.7040 -3.0471 -3.0471 3.2507 3.2507 3.6086 3.6086 3.8383 3.8383 4.6373 4.6373 5.1714 5.1714 6.5528 6.5528 7.5377 7.5377 8.0114 8.0114 9.4079 9.4079 10.8982 10.8982 11.7724 11.7724 15.6843 15.6843 16.9560 16.9560 k = 0.1556 0.2694-0.0000 ( 1613 PWs) bands (ev): -4.7584 -4.7584 -3.0285 -3.0285 3.2325 3.2325 3.5620 3.5620 3.8174 3.8174 4.6989 4.6989 5.2004 5.2004 6.5653 6.5653 7.6078 7.6078 8.0578 8.0578 9.4166 9.4166 10.9374 10.9374 11.7598 11.7598 15.7465 15.7465 16.8616 16.8616 k = 0.1500 0.2598-0.0000 ( 1609 PWs) bands (ev): -4.8120 -4.8120 -3.0098 -3.0098 3.2115 3.2115 3.5147 3.5147 3.7949 3.7949 4.7633 4.7633 5.2316 5.2316 6.5817 6.5817 7.6786 7.6786 8.1028 8.1028 9.4245 9.4245 10.9775 10.9775 11.7432 11.7432 15.8075 15.8075 16.7657 16.7657 k = 0.1444 0.2502-0.0000 ( 1613 PWs) bands (ev): -4.8645 -4.8645 -2.9911 -2.9911 3.1880 3.1880 3.4679 3.4679 3.7711 3.7711 4.8292 4.8292 5.2647 5.2647 6.6021 6.6021 7.7492 7.7492 8.1467 8.1467 9.4319 9.4319 11.0180 11.0180 11.7232 11.7232 15.8663 15.8663 16.6686 16.6686 k = 0.1389 0.2406-0.0000 ( 1617 PWs) bands (ev): -4.9159 -4.9159 -2.9725 -2.9725 3.1622 3.1622 3.4222 3.4222 3.7461 3.7461 4.8954 4.8954 5.2998 5.2998 6.6265 6.6265 7.8188 7.8188 8.1900 8.1900 9.4390 9.4390 11.0587 11.0587 11.7006 11.7006 15.9212 15.9212 16.5713 16.5713 k = 0.1333 0.2309-0.0000 ( 1617 PWs) bands (ev): -4.9660 -4.9660 -2.9539 -2.9539 3.1343 3.1343 3.3781 3.3781 3.7204 3.7204 4.9609 4.9609 5.3366 5.3366 6.6549 6.6549 7.8863 7.8863 8.2331 8.2331 9.4464 9.4464 11.0991 11.0991 11.6761 11.6761 15.9697 15.9697 16.4755 16.4755 k = 0.1278 0.2213-0.0000 ( 1609 PWs) bands (ev): -5.0148 -5.0148 -2.9355 -2.9355 3.1042 3.1042 3.3362 3.3362 3.6942 3.6942 5.0248 5.0248 5.3750 5.3750 6.6875 6.6875 7.9508 7.9508 8.2763 8.2763 9.4543 9.4543 11.1388 11.1388 11.6506 11.6506 16.0066 16.0066 16.3854 16.3854 k = 0.1222 0.2117-0.0000 ( 1609 PWs) bands (ev): -5.0622 -5.0622 -2.9173 -2.9173 3.0724 3.0724 3.2967 3.2967 3.6678 3.6678 5.0865 5.0865 5.4146 5.4146 6.7241 6.7241 8.0113 8.0113 8.3202 8.3202 9.4632 9.4632 11.1773 11.1773 11.6250 11.6250 16.0207 16.0207 16.3103 16.3103 k = 0.1167 0.2021-0.0000 ( 1613 PWs) bands (ev): -5.1080 -5.1080 -2.8993 -2.8993 3.0390 3.0390 3.2598 3.2598 3.6414 3.6414 5.1453 5.1453 5.4551 5.4551 6.7648 6.7648 8.0670 8.0670 8.3649 8.3649 9.4735 9.4735 11.2137 11.2137 11.6004 11.6004 15.9952 15.9952 16.2649 16.2649 k = 0.1111 0.1925-0.0000 ( 1611 PWs) bands (ev): -5.1522 -5.1522 -2.8817 -2.8817 3.0045 3.0045 3.2254 3.2254 3.6153 3.6153 5.2010 5.2010 5.4961 5.4961 6.8093 6.8093 8.1174 8.1174 8.4101 8.4101 9.4858 9.4858 11.2474 11.2474 11.5782 11.5782 15.9279 15.9279 16.2486 16.2486 k = 0.1056 0.1828-0.0000 ( 1615 PWs) bands (ev): -5.1947 -5.1947 -2.8644 -2.8644 2.9692 2.9692 3.1935 3.1935 3.5896 3.5896 5.2535 5.2535 5.5370 5.5370 6.8575 6.8575 8.1626 8.1626 8.4552 8.4552 9.5004 9.5004 11.2770 11.2770 11.5599 11.5599 15.8363 15.8363 16.2403 16.2403 k = 0.1000 0.1732-0.0000 ( 1615 PWs) bands (ev): -5.2354 -5.2354 -2.8476 -2.8476 2.9337 2.9337 3.1640 3.1640 3.5646 3.5646 5.3026 5.3026 5.5774 5.5774 6.9090 6.9090 8.2029 8.2029 8.4992 8.4992 9.5178 9.5178 11.3014 11.3014 11.5475 11.5475 15.7334 15.7334 16.2233 16.2233 k = 0.0944 0.1636-0.0000 ( 1609 PWs) bands (ev): -5.2743 -5.2743 -2.8313 -2.8313 2.8984 2.8984 3.1365 3.1365 3.5403 3.5403 5.3486 5.3486 5.6167 5.6167 6.9633 6.9633 8.2389 8.2389 8.5409 8.5409 9.5381 9.5381 11.3193 11.3193 11.5425 11.5425 15.6252 15.6252 16.1899 16.1899 k = 0.0889 0.1540-0.0000 ( 1613 PWs) bands (ev): -5.3113 -5.3113 -2.8155 -2.8155 2.8637 2.8637 3.1110 3.1110 3.5169 3.5169 5.3916 5.3916 5.6545 5.6545 7.0199 7.0199 8.2715 8.2715 8.5794 8.5794 9.5614 9.5614 11.3306 11.3306 11.5455 11.5455 15.5140 15.5140 16.1384 16.1384 k = 0.0833 0.1443-0.0000 ( 1613 PWs) bands (ev): -5.3463 -5.3463 -2.8004 -2.8004 2.8299 2.8299 3.0873 3.0873 3.4945 3.4945 5.4316 5.4316 5.6904 5.6904 7.0780 7.0780 8.3012 8.3012 8.6138 8.6138 9.5873 9.5873 11.3368 11.3368 11.5557 11.5557 15.4014 15.4014 16.0710 16.0710 k = 0.0778 0.1347-0.0000 ( 1621 PWs) bands (ev): -5.3794 -5.3794 -2.7859 -2.7859 2.7974 2.7974 3.0653 3.0653 3.4731 3.4731 5.4687 5.4687 5.7244 5.7244 7.1370 7.1370 8.3287 8.3287 8.6437 8.6437 9.6153 9.6153 11.3405 11.3405 11.5709 11.5709 15.2883 15.2883 15.9920 15.9920 k = 0.0722 0.1251-0.0000 ( 1619 PWs) bands (ev): -5.4103 -5.4103 -2.7721 -2.7721 2.7663 2.7663 3.0449 3.0449 3.4530 3.4530 5.5032 5.5032 5.7561 5.7561 7.1960 7.1960 8.3543 8.3543 8.6691 8.6691 9.6447 9.6447 11.3444 11.3444 11.5888 11.5888 15.1754 15.1754 15.9059 15.9059 k = 0.0667 0.1155-0.0000 ( 1619 PWs) bands (ev): -5.4391 -5.4391 -2.7591 -2.7591 2.7370 2.7370 3.0260 3.0260 3.4341 3.4341 5.5349 5.5349 5.7856 5.7856 7.2541 7.2541 8.3785 8.3785 8.6902 8.6902 9.6744 9.6744 11.3503 11.3503 11.6078 11.6078 15.0637 15.0637 15.8166 15.8166 k = 0.0611 0.1058-0.0000 ( 1619 PWs) bands (ev): -5.4658 -5.4658 -2.7470 -2.7470 2.7095 2.7095 3.0087 3.0087 3.4165 3.4165 5.5640 5.5640 5.8129 5.8129 7.3104 7.3104 8.4012 8.4012 8.7076 8.7076 9.7035 9.7035 11.3595 11.3595 11.6270 11.6270 14.9538 14.9538 15.7270 15.7270 k = 0.0556 0.0962-0.0000 ( 1623 PWs) bands (ev): -5.4903 -5.4903 -2.7357 -2.7357 2.6841 2.6841 2.9929 2.9929 3.4003 3.4003 5.5904 5.5904 5.8379 5.8379 7.3643 7.3643 8.4227 8.4227 8.7218 8.7218 9.7311 9.7311 11.3723 11.3723 11.6456 11.6456 14.8467 14.8467 15.6395 15.6395 k = 0.0500 0.0866-0.0000 ( 1623 PWs) bands (ev): -5.5126 -5.5126 -2.7253 -2.7253 2.6608 2.6608 2.9786 2.9786 3.3855 3.3855 5.6141 5.6141 5.8607 5.8607 7.4148 7.4148 8.4427 8.4427 8.7336 8.7336 9.7564 9.7564 11.3886 11.3886 11.6636 11.6636 14.7433 14.7433 15.5561 15.5561 k = 0.0444 0.0770-0.0000 ( 1623 PWs) bands (ev): -5.5326 -5.5326 -2.7160 -2.7160 2.6397 2.6397 2.9658 2.9658 3.3722 3.3722 5.6352 5.6352 5.8813 5.8813 7.4614 7.4614 8.4612 8.4612 8.7434 8.7434 9.7789 9.7789 11.4077 11.4077 11.6808 11.6808 14.6449 14.6449 15.4781 15.4781 k = 0.0389 0.0674-0.0000 ( 1623 PWs) bands (ev): -5.5503 -5.5503 -2.7076 -2.7076 2.6210 2.6210 2.9544 2.9544 3.3603 3.3603 5.6537 5.6537 5.8996 5.8996 7.5034 7.5034 8.4779 8.4779 8.7520 8.7520 9.7983 9.7983 11.4286 11.4286 11.6975 11.6975 14.5526 14.5526 15.4067 15.4067 k = 0.0333 0.0577-0.0000 ( 1631 PWs) bands (ev): -5.5657 -5.5657 -2.7003 -2.7003 2.6046 2.6046 2.9446 2.9446 3.3500 3.3500 5.6696 5.6696 5.9157 5.9157 7.5404 7.5404 8.4926 8.4926 8.7596 8.7596 9.8145 9.8145 11.4499 11.4499 11.7135 11.7135 14.4679 14.4679 15.3431 15.3431 k = 0.0278 0.0481-0.0000 ( 1631 PWs) bands (ev): -5.5788 -5.5788 -2.6940 -2.6940 2.5906 2.5906 2.9363 2.9363 3.3413 3.3413 5.6830 5.6830 5.9295 5.9295 7.5721 7.5721 8.5051 8.5051 8.7664 8.7664 9.8277 9.8277 11.4702 11.4702 11.7289 11.7289 14.3923 14.3923 15.2879 15.2879 k = 0.0222 0.0385-0.0000 ( 1635 PWs) bands (ev): -5.5895 -5.5895 -2.6888 -2.6888 2.5792 2.5792 2.9294 2.9294 3.3341 3.3341 5.6938 5.6938 5.9408 5.9408 7.5983 7.5983 8.5153 8.5153 8.7725 8.7725 9.8379 9.8379 11.4880 11.4880 11.7434 11.7434 14.3274 14.3274 15.2418 15.2418 k = 0.0167 0.0289-0.0000 ( 1651 PWs) bands (ev): -5.5979 -5.5979 -2.6848 -2.6848 2.5702 2.5702 2.9241 2.9241 3.3284 3.3284 5.7022 5.7022 5.9498 5.9498 7.6187 7.6187 8.5231 8.5231 8.7776 8.7776 9.8455 9.8455 11.5026 11.5026 11.7563 11.7563 14.2748 14.2748 15.2055 15.2055 k = 0.0111 0.0192-0.0000 ( 1651 PWs) bands (ev): -5.6038 -5.6038 -2.6819 -2.6819 2.5638 2.5638 2.9203 2.9203 3.3244 3.3244 5.7082 5.7082 5.9562 5.9562 7.6333 7.6333 8.5286 8.5286 8.7816 8.7816 9.8507 9.8507 11.5132 11.5132 11.7665 11.7665 14.2359 14.2359 15.1792 15.1792 k = 0.0056 0.0096-0.0000 ( 1651 PWs) bands (ev): -5.6074 -5.6074 -2.6802 -2.6802 2.5600 2.5600 2.9180 2.9180 3.3220 3.3220 5.7117 5.7117 5.9601 5.9601 7.6421 7.6421 8.5318 8.5318 8.7841 8.7841 9.8537 9.8537 11.5196 11.5196 11.7732 11.7732 14.2121 14.2121 15.1634 15.1634 k = 0.0000 0.0000 0.0000 ( 1651 PWs) bands (ev): -5.6086 -5.6086 -2.6796 -2.6796 2.5587 2.5587 2.9172 2.9172 3.3212 3.3212 5.7129 5.7129 5.9614 5.9614 7.6451 7.6451 8.5329 8.5329 8.7849 8.7849 9.8547 9.8547 11.5217 11.5217 11.7755 11.7755 14.2041 14.2041 15.1581 15.1581 k = 0.0000 0.0000 0.0000 ( 1651 PWs) bands (ev): -5.6086 -5.6086 -2.6796 -2.6796 2.5587 2.5587 2.9172 2.9172 3.3212 3.3212 5.7129 5.7129 5.9614 5.9614 7.6451 7.6451 8.5329 8.5329 8.7849 8.7849 9.8547 9.8547 11.5217 11.5217 11.7755 11.7755 14.2041 14.2041 15.1581 15.1581 k = 0.0000 0.0000 0.0110 ( 1651 PWs) bands (ev): -5.6078 -5.6078 -2.6819 -2.6819 2.5618 2.5618 2.9173 2.9173 3.3214 3.3214 5.7130 5.7130 5.9613 5.9613 7.6445 7.6445 8.5321 8.5321 8.7840 8.7840 9.8507 9.8507 11.5234 11.5234 11.7771 11.7771 14.2055 14.2055 15.1628 15.1628 k = 0.0000 0.0000 0.0220 ( 1651 PWs) bands (ev): -5.6052 -5.6052 -2.6888 -2.6888 2.5710 2.5710 2.9175 2.9175 3.3221 3.3221 5.7131 5.7131 5.9610 5.9610 7.6426 7.6426 8.5298 8.5298 8.7812 8.7812 9.8388 9.8388 11.5284 11.5284 11.7817 11.7817 14.2099 14.2099 15.1771 15.1771 k = 0.0000 0.0000 0.0330 ( 1651 PWs) bands (ev): -5.6011 -5.6011 -2.7003 -2.7003 2.5864 2.5864 2.9179 2.9179 3.3232 3.3232 5.7135 5.7135 5.9606 5.9606 7.6396 7.6396 8.5260 8.5260 8.7766 8.7766 9.8191 9.8191 11.5368 11.5368 11.7893 11.7893 14.2173 14.2173 15.2006 15.2006 k = 0.0000 0.0000 0.0440 ( 1639 PWs) bands (ev): -5.5952 -5.5952 -2.7162 -2.7162 2.6076 2.6076 2.9184 2.9184 3.3248 3.3248 5.7139 5.7139 5.9600 5.9600 7.6352 7.6352 8.5207 8.5207 8.7703 8.7703 9.7921 9.7921 11.5483 11.5483 11.7999 11.7999 14.2277 14.2277 15.2329 15.2329 k = 0.0000 0.0000 0.0550 ( 1633 PWs) bands (ev): -5.5877 -5.5877 -2.7363 -2.7363 2.6345 2.6345 2.9191 2.9191 3.3269 3.3269 5.7145 5.7145 5.9593 5.9593 7.6295 7.6295 8.5140 8.5140 8.7623 8.7623 9.7580 9.7580 11.5629 11.5629 11.8134 11.8134 14.2411 14.2411 15.2734 15.2734 k = 0.0000 0.0000 0.0661 ( 1621 PWs) bands (ev): -5.5786 -5.5786 -2.7605 -2.7605 2.6667 2.6667 2.9198 2.9198 3.3296 3.3296 5.7152 5.7152 5.9584 5.9584 7.6224 7.6224 8.5060 8.5060 8.7528 8.7528 9.7176 9.7176 11.5804 11.5804 11.8296 11.8296 14.2577 14.2577 15.3217 15.3217 k = 0.0000 0.0000 0.0771 ( 1621 PWs) bands (ev): -5.5679 -5.5679 -2.7884 -2.7884 2.7038 2.7038 2.9207 2.9207 3.3330 3.3330 5.7161 5.7161 5.9574 5.9574 7.6138 7.6138 8.4968 8.4968 8.7419 8.7419 9.6714 9.6714 11.6007 11.6007 11.8484 11.8484 14.2775 14.2775 15.3768 15.3768 k = 0.0000 0.0000 0.0881 ( 1621 PWs) bands (ev): -5.5557 -5.5557 -2.8198 -2.8198 2.7454 2.7454 2.9217 2.9217 3.3373 3.3373 5.7172 5.7172 5.9562 5.9562 7.6035 7.6035 8.4864 8.4864 8.7297 8.7297 9.6201 9.6201 11.6235 11.6235 11.8697 11.8697 14.3004 14.3004 15.4381 15.4381 k = 0.0000 0.0000 0.0991 ( 1609 PWs) bands (ev): -5.5420 -5.5420 -2.8544 -2.8544 2.7908 2.7908 2.9229 2.9229 3.3426 3.3426 5.7185 5.7185 5.9549 5.9549 7.5915 7.5915 8.4752 8.4752 8.7164 8.7164 9.5644 9.5644 11.6487 11.6487 11.8932 11.8932 14.3264 14.3264 15.5048 15.5048 k = 0.0000 0.0000 0.1101 ( 1609 PWs) bands (ev): -5.5268 -5.5268 -2.8919 -2.8919 2.8395 2.8395 2.9241 2.9241 3.3491 3.3491 5.7200 5.7200 5.9535 5.9535 7.5776 7.5776 8.4630 8.4630 8.7022 8.7022 9.5052 9.5052 11.6758 11.6758 11.9188 11.9188 14.3555 14.3555 15.5760 15.5760 k = 0.0000 0.0000 0.1211 ( 1609 PWs) bands (ev): -5.5103 -5.5103 -2.9319 -2.9319 2.8905 2.8905 2.9254 2.9254 3.3575 3.3575 5.7218 5.7218 5.9521 5.9521 7.5617 7.5617 8.4502 8.4502 8.6872 8.6872 9.4431 9.4431 11.7048 11.7048 11.9463 11.9463 14.3875 14.3875 15.6510 15.6510 k = 0.0000 0.0000 0.1321 ( 1609 PWs) bands (ev): -5.4924 -5.4924 -2.9741 -2.9741 2.9267 2.9267 2.9428 2.9428 3.3681 3.3681 5.7238 5.7238 5.9505 5.9505 7.5436 7.5436 8.4368 8.4368 8.6716 8.6716 9.3792 9.3792 11.7353 11.7353 11.9753 11.9753 14.4222 14.4222 15.7290 15.7290 k = 0.0000 0.0000 0.1431 ( 1615 PWs) bands (ev): -5.4733 -5.4733 -3.0181 -3.0181 2.9281 2.9281 2.9950 2.9950 3.3820 3.3820 5.7262 5.7262 5.9489 5.9489 7.5230 7.5230 8.4230 8.4230 8.6555 8.6555 9.3140 9.3140 11.7670 11.7670 12.0057 12.0057 14.4596 14.4596 15.8091 15.8091 k = 0.0000 0.0000 0.1541 ( 1615 PWs) bands (ev): -5.4531 -5.4531 -3.0635 -3.0635 2.9296 2.9296 3.0454 3.0454 3.4004 3.4004 5.7289 5.7289 5.9473 5.9473 7.5000 7.5000 8.4090 8.4090 8.6392 8.6392 9.2485 9.2485 11.7997 11.7997 12.0373 12.0373 14.4993 14.4993 15.8905 15.8905 k = 0.0000 0.0000 0.1651 ( 1597 PWs) bands (ev): -5.4318 -5.4318 -3.1101 -3.1101 2.9311 2.9311 3.0921 3.0921 3.4247 3.4247 5.7320 5.7320 5.9456 5.9456 7.4742 7.4742 8.3948 8.3948 8.6228 8.6228 9.1835 9.1835 11.8331 11.8331 12.0697 12.0697 14.5410 14.5410 15.9724 15.9724 k = 0.0000 0.0000 0.1761 ( 1597 PWs) bands (ev): -5.4097 -5.4097 -3.1574 -3.1574 2.9326 2.9326 3.1330 3.1330 3.4563 3.4563 5.7355 5.7355 5.9440 5.9440 7.4456 7.4456 8.3806 8.3806 8.6064 8.6064 9.1197 9.1197 11.8667 11.8667 12.1026 12.1026 14.5846 14.5846 16.0541 16.0541 k = 0.0000 0.0000 0.1872 ( 1597 PWs) bands (ev): -5.3868 -5.3868 -3.2050 -3.2050 2.9341 2.9341 3.1669 3.1669 3.4960 3.4960 5.7395 5.7395 5.9423 5.9423 7.4142 7.4142 8.3666 8.3666 8.5903 8.5903 9.0579 9.0579 11.9004 11.9004 12.1357 12.1357 14.6295 14.6295 16.1347 16.1347 k = 0.0000 0.0000 0.1982 ( 1597 PWs) bands (ev): -5.3633 -5.3633 -3.2527 -3.2527 2.9357 2.9357 3.1936 3.1936 3.5434 3.5434 5.7440 5.7440 5.9407 5.9407 7.3799 7.3799 8.3529 8.3529 8.5745 8.5745 8.9985 8.9985 11.9338 11.9338 12.1688 12.1688 14.6755 14.6755 16.2135 16.2135 k = 0.0000 0.0000 0.2092 ( 1597 PWs) bands (ev): -5.3394 -5.3394 -3.2999 -3.2999 2.9371 2.9371 3.2141 3.2141 3.5968 3.5968 5.7491 5.7491 5.9391 5.9391 7.3429 7.3429 8.3396 8.3396 8.5592 8.5592 8.9423 8.9423 11.9666 11.9666 12.2015 12.2015 14.7220 14.7220 16.2898 16.2898 k = 0.0000 0.0000 0.2202 ( 1591 PWs) bands (ev): -5.3153 -5.3153 -3.3462 -3.3462 2.9386 2.9386 3.2296 3.2296 3.6543 3.6543 5.7547 5.7547 5.9375 5.9375 7.3033 7.3033 8.3268 8.3268 8.5445 8.5445 8.8898 8.8898 11.9986 11.9986 12.2336 12.2336 14.7686 14.7686 16.3627 16.3627 k = 0.0000 0.0000 0.2312 ( 1591 PWs) bands (ev): -5.2912 -5.2912 -3.3914 -3.3914 2.9399 2.9399 3.2415 3.2415 3.7140 3.7140 5.7609 5.7609 5.9360 5.9360 7.2616 7.2616 8.3146 8.3146 8.5306 8.5306 8.8411 8.8411 12.0293 12.0293 12.2646 12.2646 14.8148 14.8148 16.4317 16.4317 k = 0.0000 0.0000 0.2422 ( 1591 PWs) bands (ev): -5.2675 -5.2675 -3.4349 -3.4349 2.9413 2.9413 3.2507 3.2507 3.7740 3.7740 5.7677 5.7677 5.9346 5.9346 7.2182 7.2182 8.3032 8.3032 8.5175 8.5175 8.7968 8.7968 12.0585 12.0585 12.2944 12.2944 14.8599 14.8599 16.4961 16.4961 k = 0.0000 0.0000 0.2532 ( 1592 PWs) bands (ev): -5.2443 -5.2443 -3.4764 -3.4764 2.9425 2.9425 3.2579 3.2579 3.8330 3.8330 5.7751 5.7751 5.9333 5.9333 7.1739 7.1739 8.2926 8.2926 8.5054 8.5054 8.7568 8.7568 12.0860 12.0860 12.3224 12.3224 14.9034 14.9034 16.5554 16.5554 k = 0.0000 0.0000 0.2642 ( 1604 PWs) bands (ev): -5.2221 -5.2221 -3.5153 -3.5153 2.9436 2.9436 3.2636 3.2636 3.8897 3.8897 5.7829 5.7829 5.9321 5.9321 7.1296 7.1296 8.2829 8.2829 8.4942 8.4942 8.7213 8.7213 12.1113 12.1113 12.3485 12.3485 14.9447 14.9447 16.6094 16.6094 k = 0.0000 0.0000 0.2752 ( 1616 PWs) bands (ev): -5.2012 -5.2012 -3.5512 -3.5512 2.9446 2.9446 3.2682 3.2682 3.9428 3.9428 5.7911 5.7911 5.9311 5.9311 7.0860 7.0860 8.2742 8.2742 8.4842 8.4842 8.6903 8.6903 12.1344 12.1344 12.3724 12.3724 14.9831 14.9831 16.6579 16.6579 k = 0.0000 0.0000 0.2862 ( 1616 PWs) bands (ev): -5.1820 -5.1820 -3.5836 -3.5836 2.9456 2.9456 3.2719 3.2719 3.9914 3.9914 5.7994 5.7994 5.9301 5.9301 7.0446 7.0446 8.2665 8.2665 8.4754 8.4754 8.6638 8.6638 12.1550 12.1550 12.3938 12.3938 15.0179 15.0179 16.7008 16.7008 k = 0.0000 0.0000 0.2972 ( 1616 PWs) bands (ev): -5.1648 -5.1648 -3.6121 -3.6121 2.9463 2.9463 3.2748 3.2748 4.0343 4.0343 5.8075 5.8075 5.9293 5.9293 7.0064 7.0064 8.2599 8.2599 8.4679 8.4679 8.6417 8.6417 12.1727 12.1727 12.4123 12.4123 15.0486 15.0486 16.7383 16.7383 k = 0.0000 0.0000 0.3083 ( 1616 PWs) bands (ev): -5.1501 -5.1501 -3.6361 -3.6361 2.9470 2.9470 3.2771 3.2771 4.0709 4.0709 5.8151 5.8151 5.9286 5.9286 6.9727 6.9727 8.2544 8.2544 8.4616 8.4616 8.6237 8.6237 12.1875 12.1875 12.4278 12.4278 15.0746 15.0746 16.7705 16.7705 k = 0.0000 0.0000 0.3193 ( 1616 PWs) bands (ev): -5.1382 -5.1382 -3.6553 -3.6553 2.9475 2.9475 3.2788 3.2788 4.1002 4.1002 5.8217 5.8217 5.9281 5.9281 6.9448 6.9448 8.2502 8.2502 8.4567 8.4567 8.6099 8.6099 12.1992 12.1992 12.4401 12.4401 15.0954 15.0954 16.7974 16.7974 k = 0.0000 0.0000 0.3303 ( 1622 PWs) bands (ev): -5.1295 -5.1295 -3.6693 -3.6693 2.9479 2.9479 3.2799 3.2799 4.1216 4.1216 5.8269 5.8269 5.9277 5.9277 6.9239 6.9239 8.2471 8.2471 8.4532 8.4532 8.6001 8.6001 12.2077 12.2077 12.4490 12.4490 15.1106 15.1106 16.8186 16.8186 k = 0.0000 0.0000 0.3413 ( 1622 PWs) bands (ev): -5.1241 -5.1241 -3.6778 -3.6778 2.9481 2.9481 3.2806 3.2806 4.1347 4.1347 5.8302 5.8302 5.9274 5.9274 6.9110 6.9110 8.2452 8.2452 8.4511 8.4511 8.5943 8.5943 12.2128 12.2128 12.4544 12.4544 15.1198 15.1198 16.8327 16.8327 k = 0.0000 0.0000 0.3523 ( 1616 PWs) bands (ev): -5.1223 -5.1223 -3.6807 -3.6807 2.9482 2.9482 3.2809 3.2809 4.1391 4.1391 5.8313 5.8313 5.9274 5.9274 6.9066 6.9066 8.2446 8.2446 8.4503 8.4503 8.5923 8.5923 12.2145 12.2145 12.4562 12.4562 15.1229 15.1229 16.8378 16.8378 k = 0.0000 0.0000 0.3523 ( 1616 PWs) bands (ev): -5.1223 -5.1223 -3.6807 -3.6807 2.9482 2.9482 3.2809 3.2809 4.1391 4.1391 5.8313 5.8313 5.9274 5.9274 6.9066 6.9066 8.2446 8.2446 8.4503 8.4503 8.5923 8.5923 12.2145 12.2145 12.4562 12.4562 15.1229 15.1229 16.8378 16.8378 k = 0.0096 0.0056 0.3523 ( 1620 PWs) bands (ev): -5.1211 -5.1211 -3.6806 -3.6806 2.9481 2.9481 3.2807 3.2807 4.1397 4.1397 5.8298 5.8298 5.9256 5.9256 6.9099 6.9099 8.2316 8.2316 8.4255 8.4255 8.6300 8.6300 12.2089 12.2089 12.4508 12.4508 15.1293 15.1293 16.8270 16.8270 k = 0.0192 0.0111 0.3523 ( 1620 PWs) bands (ev): -5.1176 -5.1176 -3.6804 -3.6804 2.9478 2.9478 3.2802 3.2802 4.1417 4.1417 5.8255 5.8255 5.9205 5.9205 6.9196 6.9196 8.1900 8.1900 8.3933 8.3933 8.7034 8.7034 12.1920 12.1920 12.4350 12.4350 15.1482 15.1482 16.8020 16.8020 k = 0.0288 0.0167 0.3523 ( 1618 PWs) bands (ev): -5.1117 -5.1117 -3.6799 -3.6799 2.9473 2.9473 3.2795 3.2795 4.1449 4.1449 5.8180 5.8180 5.9121 5.9121 6.9358 6.9358 8.1227 8.1227 8.3781 8.3781 8.7851 8.7851 12.1634 12.1634 12.4101 12.4101 15.1789 15.1789 16.7707 16.7707 k = 0.0385 0.0222 0.3523 ( 1618 PWs) bands (ev): -5.1036 -5.1036 -3.6793 -3.6793 2.9465 2.9465 3.2787 3.2787 4.1494 4.1494 5.8073 5.8073 5.9009 5.9009 6.9580 6.9580 8.0411 8.0411 8.3756 8.3756 8.8681 8.8681 12.1227 12.1227 12.3780 12.3780 15.2199 15.2199 16.7358 16.7358 k = 0.0481 0.0278 0.3523 ( 1618 PWs) bands (ev): -5.0931 -5.0931 -3.6786 -3.6786 2.9453 2.9453 3.2781 3.2781 4.1552 4.1552 5.7929 5.7929 5.8873 5.8873 6.9861 6.9861 7.9534 7.9534 8.3799 8.3799 8.9499 8.9499 12.0697 12.0697 12.3406 12.3406 15.2695 15.2695 16.6982 16.6982 k = 0.0577 0.0333 0.3523 ( 1614 PWs) bands (ev): -5.0803 -5.0803 -3.6777 -3.6777 2.9435 2.9435 3.2777 3.2777 4.1622 4.1622 5.7744 5.7744 5.8719 5.8719 7.0195 7.0195 7.8635 7.8635 8.3882 8.3882 9.0293 9.0293 12.0047 12.0047 12.2993 12.2993 15.3257 15.3257 16.6587 16.6587 k = 0.0673 0.0389 0.3523 ( 1614 PWs) bands (ev): -5.0652 -5.0652 -3.6766 -3.6766 2.9412 2.9412 3.2779 3.2779 4.1705 4.1705 5.7512 5.7512 5.8553 5.8553 7.0578 7.0578 7.7739 7.7739 8.3992 8.3992 9.1054 9.1054 11.9290 11.9290 12.2553 12.2553 15.3862 15.3862 16.6181 16.6181 k = 0.0769 0.0444 0.3523 ( 1618 PWs) bands (ev): -5.0479 -5.0479 -3.6754 -3.6754 2.9381 2.9381 3.2788 3.2788 4.1800 4.1800 5.7231 5.7231 5.8380 5.8380 7.1005 7.1005 7.6859 7.6859 8.4119 8.4119 9.1775 9.1775 11.8440 11.8440 12.2090 12.2090 15.4482 15.4482 16.5779 16.5779 k = 0.0865 0.0500 0.3523 ( 1622 PWs) bands (ev): -5.0283 -5.0283 -3.6740 -3.6740 2.9343 2.9343 3.2808 3.2808 4.1906 4.1906 5.6897 5.6897 5.8206 5.8206 7.1464 7.1464 7.6012 7.6012 8.4259 8.4259 9.2448 9.2448 11.7517 11.7517 12.1608 12.1608 15.5086 15.5086 16.5404 16.5404 k = 0.0962 0.0555 0.3523 ( 1626 PWs) bands (ev): -5.0066 -5.0066 -3.6725 -3.6725 2.9296 2.9296 3.2838 3.2838 4.2023 4.2023 5.6510 5.6510 5.8031 5.8031 7.1940 7.1940 7.5216 7.5216 8.4406 8.4406 9.3068 9.3068 11.6538 11.6538 12.1109 12.1109 15.5635 15.5635 16.5087 16.5087 k = 0.1058 0.0611 0.3523 ( 1622 PWs) bands (ev): -4.9828 -4.9828 -3.6708 -3.6708 2.9242 2.9242 3.2882 3.2882 4.2148 4.2148 5.6072 5.6072 5.7857 5.7857 7.2384 7.2384 7.4523 7.4523 8.4555 8.4555 9.3626 9.3626 11.5523 11.5523 12.0596 12.0596 15.6086 15.6086 16.4866 16.4866 k = 0.1154 0.0666 0.3523 ( 1626 PWs) bands (ev): -4.9568 -4.9568 -3.6690 -3.6690 2.9181 2.9181 3.2938 3.2938 4.2281 4.2281 5.5584 5.5584 5.7685 5.7685 7.2621 7.2621 7.4107 7.4107 8.4702 8.4702 9.4114 9.4114 11.4490 11.4490 12.0072 12.0072 15.6394 15.6394 16.4780 16.4780 k = 0.1250 0.0722 0.3523 ( 1624 PWs) bands (ev): -4.9289 -4.9289 -3.6671 -3.6671 2.9114 2.9114 3.3008 3.3008 4.2420 4.2420 5.5051 5.5051 5.7517 5.7517 7.2368 7.2368 7.4250 7.4250 8.4842 8.4842 9.4524 9.4524 11.3461 11.3461 11.9540 11.9540 15.6523 15.6523 16.4858 16.4858 k = 0.1346 0.0777 0.3523 ( 1628 PWs) bands (ev): -4.8989 -4.8989 -3.6651 -3.6651 2.9044 2.9044 3.3091 3.3091 4.2560 4.2560 5.4476 5.4476 5.7353 5.7353 7.1840 7.1840 7.4736 7.4736 8.4972 8.4972 9.4843 9.4843 11.2454 11.2454 11.9004 11.9004 15.6466 15.6466 16.5100 16.5100 k = 0.1442 0.0833 0.3523 ( 1624 PWs) bands (ev): -4.8670 -4.8670 -3.6629 -3.6629 2.8971 2.8971 3.3186 3.3186 4.2698 4.2698 5.3867 5.3867 5.7196 5.7196 7.1269 7.1269 7.5328 7.5328 8.5087 8.5087 9.5060 9.5060 11.1491 11.1491 11.8468 11.8468 15.6240 15.6240 16.5477 16.5477 k = 0.1538 0.0888 0.3523 ( 1620 PWs) bands (ev): -4.8333 -4.8333 -3.6605 -3.6605 2.8898 2.8898 3.3291 3.3291 4.2828 4.2828 5.3232 5.3232 5.7048 5.7048 7.0716 7.0716 7.5959 7.5959 8.5181 8.5181 9.5161 9.5161 11.0596 11.0596 11.7937 11.7937 15.5879 15.5879 16.5940 16.5940 k = 0.1635 0.0944 0.3523 ( 1622 PWs) bands (ev): -4.7979 -4.7979 -3.6581 -3.6581 2.8826 2.8826 3.3404 3.3404 4.2943 4.2943 5.2581 5.2581 5.6910 5.6910 7.0199 7.0199 7.6605 7.6605 8.5251 8.5251 9.5134 9.5134 10.9790 10.9790 11.7415 11.7415 15.5422 15.5422 16.6433 16.6433 k = 0.1731 0.0999 0.3523 ( 1622 PWs) bands (ev): -4.7608 -4.7608 -3.6555 -3.6555 2.8758 2.8758 3.3526 3.3526 4.3032 4.3032 5.1930 5.1930 5.6784 5.6784 6.9723 6.9723 7.7252 7.7252 8.5291 8.5291 9.4968 9.4968 10.9093 10.9093 11.6906 11.6906 15.4901 15.4901 16.6897 16.6897 k = 0.1827 0.1055 0.3523 ( 1618 PWs) bands (ev): -4.7221 -4.7221 -3.6527 -3.6527 2.8696 2.8696 3.3652 3.3652 4.3081 4.3081 5.1296 5.1296 5.6672 5.6672 6.9288 6.9288 7.7889 7.7889 8.5297 8.5297 9.4661 9.4661 10.8520 10.8520 11.6414 11.6414 15.4339 15.4339 16.7281 16.7281 k = 0.1923 0.1110 0.3523 ( 1616 PWs) bands (ev): -4.6819 -4.6819 -3.6497 -3.6497 2.8640 2.8640 3.3782 3.3782 4.3073 4.3073 5.0704 5.0704 5.6577 5.6577 6.8894 6.8894 7.8505 7.8505 8.5265 8.5265 9.4218 9.4218 10.8077 10.8077 11.5943 11.5943 15.3756 15.3756 16.7537 16.7537 k = 0.2019 0.1166 0.3523 ( 1616 PWs) bands (ev): -4.6404 -4.6404 -3.6466 -3.6466 2.8592 2.8592 3.3913 3.3913 4.2988 4.2988 5.0178 5.0178 5.6500 5.6500 6.8539 6.8539 7.9085 7.9085 8.5191 8.5191 9.3657 9.3657 10.7764 10.7764 11.5496 11.5496 15.3166 15.3166 16.7632 16.7632 k = 0.2115 0.1221 0.3523 ( 1610 PWs) bands (ev): -4.5978 -4.5978 -3.6432 -3.6432 2.8552 2.8552 3.4045 3.4045 4.2804 4.2804 4.9745 4.9745 5.6443 5.6443 6.8220 6.8220 7.9614 7.9614 8.5072 8.5072 9.3004 9.3004 10.7571 10.7571 11.5077 11.5077 15.2578 15.2578 16.7550 16.7550 k = 0.2212 0.1277 0.3523 ( 1612 PWs) bands (ev): -4.5540 -4.5540 -3.6395 -3.6395 2.8519 2.8519 3.4174 3.4174 4.2508 4.2508 4.9426 4.9426 5.6407 5.6407 6.7936 6.7936 8.0072 8.0072 8.4908 8.4908 9.2292 9.2292 10.7484 10.7484 11.4688 11.4688 15.2001 15.2001 16.7296 16.7296 k = 0.2308 0.1332 0.3523 ( 1616 PWs) bands (ev): -4.5094 -4.5094 -3.6355 -3.6355 2.8494 2.8494 3.4300 3.4300 4.2098 4.2098 4.9228 4.9228 5.6394 5.6394 6.7683 6.7683 8.0431 8.0431 8.4703 8.4703 9.1557 9.1557 10.7490 10.7490 11.4332 11.4332 15.1441 15.1441 16.6892 16.6892 k = 0.2404 0.1388 0.3523 ( 1624 PWs) bands (ev): -4.4641 -4.4641 -3.6311 -3.6311 2.8474 2.8474 3.4420 3.4420 4.1588 4.1588 4.9145 4.9145 5.6404 5.6404 6.7459 6.7459 8.0654 8.0654 8.4469 8.4469 9.0838 9.0838 10.7576 10.7576 11.4010 11.4010 15.0902 15.0902 16.6365 16.6365 k = 0.2500 0.1443 0.3523 ( 1632 PWs) bands (ev): -4.4183 -4.4183 -3.6262 -3.6262 2.8456 2.8456 3.4534 3.4534 4.0999 4.0999 4.9160 4.9160 5.6439 5.6439 6.7261 6.7261 8.0699 8.0699 8.4226 8.4226 9.0170 9.0170 10.7732 10.7732 11.3724 11.3724 15.0388 15.0388 16.5744 16.5744 k = 0.2596 0.1499 0.3523 ( 1620 PWs) bands (ev): -4.3722 -4.3722 -3.6208 -3.6208 2.8436 2.8436 3.4640 3.4640 4.0362 4.0362 4.9254 4.9254 5.6499 5.6499 6.7088 6.7088 8.0530 8.0530 8.3994 8.3994 8.9582 8.9582 10.7948 10.7948 11.3475 11.3475 14.9903 14.9903 16.5053 16.5053 k = 0.2692 0.1554 0.3523 ( 1620 PWs) bands (ev): -4.3262 -4.3262 -3.6146 -3.6146 2.8409 2.8409 3.4737 3.4737 3.9703 3.9703 4.9406 4.9406 5.6583 5.6583 6.6937 6.6937 8.0138 8.0138 8.3770 8.3770 8.9091 8.9091 10.8220 10.8220 11.3263 11.3263 14.9449 14.9449 16.4312 16.4312 k = 0.2788 0.1610 0.3523 ( 1616 PWs) bands (ev): -4.2805 -4.2805 -3.6076 -3.6076 2.8367 2.8367 3.4824 3.4824 3.9049 3.9049 4.9601 4.9601 5.6693 5.6693 6.6806 6.6806 7.9551 7.9551 8.3534 8.3534 8.8702 8.8702 10.8540 10.8540 11.3089 11.3089 14.9027 14.9027 16.3538 16.3538 k = 0.2885 0.1665 0.3523 ( 1616 PWs) bands (ev): -4.2354 -4.2354 -3.5996 -3.5996 2.8301 2.8301 3.4901 3.4901 3.8424 3.8424 4.9824 4.9824 5.6829 5.6829 6.6691 6.6691 7.8820 7.8820 8.3255 8.3255 8.8405 8.8405 10.8905 10.8905 11.2953 11.2953 14.8641 14.8641 16.2742 16.2742 k = 0.2981 0.1721 0.3523 ( 1622 PWs) bands (ev): -4.1914 -4.1914 -3.5905 -3.5905 2.8198 2.8198 3.4969 3.4969 3.7851 3.7851 5.0064 5.0064 5.6988 5.6988 6.6589 6.6589 7.7993 7.7993 8.2917 8.2917 8.8179 8.8179 10.9308 10.9308 11.2857 11.2857 14.8290 14.8290 16.1935 16.1935 k = 0.3077 0.1776 0.3523 ( 1622 PWs) bands (ev): -4.1488 -4.1488 -3.5798 -3.5798 2.8048 2.8048 3.5030 3.5030 3.7349 3.7349 5.0310 5.0310 5.7173 5.7173 6.6497 6.6497 7.7114 7.7114 8.2515 8.2515 8.7997 8.7997 10.9739 10.9739 11.2804 11.2804 14.7975 14.7975 16.1124 16.1124 k = 0.3173 0.1832 0.3523 ( 1612 PWs) bands (ev): -4.1081 -4.1081 -3.5675 -3.5675 2.7839 2.7839 3.5088 3.5088 3.6933 3.6933 5.0553 5.0553 5.7381 5.7381 6.6410 6.6410 7.6217 7.6217 8.2055 8.2055 8.7836 8.7836 11.0187 11.0187 11.2802 11.2802 14.7698 14.7698 16.0315 16.0315 k = 0.3269 0.1887 0.3523 ( 1612 PWs) bands (ev): -4.0696 -4.0696 -3.5533 -3.5533 2.7564 2.7564 3.5151 3.5151 3.6608 3.6608 5.0783 5.0783 5.7612 5.7612 6.6321 6.6321 7.5335 7.5335 8.1544 8.1544 8.7676 8.7676 11.0628 11.0628 11.2865 11.2865 14.7458 14.7458 15.9513 15.9513 k = 0.3365 0.1943 0.3523 ( 1612 PWs) bands (ev): -4.0339 -4.0339 -3.5371 -3.5371 2.7221 2.7221 3.5229 3.5229 3.6374 3.6374 5.0992 5.0992 5.7866 5.7866 6.6223 6.6223 7.4495 7.4495 8.0989 8.0989 8.7502 8.7502 11.1032 11.1032 11.3017 11.3017 14.7255 14.7255 15.8722 15.8722 k = 0.3462 0.1999 0.3523 ( 1616 PWs) bands (ev): -4.0013 -4.0013 -3.5186 -3.5186 2.6814 2.6814 3.5330 3.5330 3.6221 3.6221 5.1168 5.1168 5.8142 5.8142 6.6106 6.6106 7.3723 7.3723 8.0398 8.0398 8.7306 8.7306 11.1363 11.1363 11.3286 11.3286 14.7089 14.7089 15.7947 15.7947 k = 0.3558 0.2054 0.3523 ( 1610 PWs) bands (ev): -3.9719 -3.9719 -3.4979 -3.4979 2.6354 2.6354 3.5455 3.5455 3.6145 3.6145 5.1303 5.1303 5.8439 5.8439 6.5964 6.5964 7.3042 7.3042 7.9777 7.9777 8.7084 8.7084 11.1604 11.1604 11.3679 11.3679 14.6959 14.6959 15.7189 15.7189 k = 0.3654 0.2110 0.3523 ( 1614 PWs) bands (ev): -3.9460 -3.9460 -3.4751 -3.4751 2.5855 2.5855 3.5577 3.5577 3.6162 3.6162 5.1387 5.1387 5.8753 5.8753 6.5790 6.5790 7.2472 7.2472 7.9132 7.9132 8.6834 8.6834 11.1769 11.1769 11.4171 11.4171 14.6865 14.6865 15.6453 15.6453 k = 0.3750 0.2165 0.3523 ( 1618 PWs) bands (ev): -3.9235 -3.9235 -3.4506 -3.4506 2.5331 2.5331 3.5653 3.5653 3.6304 3.6304 5.1411 5.1411 5.9083 5.9083 6.5585 6.5585 7.2026 7.2026 7.8467 7.8467 8.6557 8.6557 11.1886 11.1886 11.4726 11.4726 14.6805 14.6805 15.5742 15.5742 k = 0.3846 0.2221 0.3523 ( 1614 PWs) bands (ev): -3.9042 -3.9042 -3.4247 -3.4247 2.4798 2.4798 3.5677 3.5677 3.6567 3.6567 5.1366 5.1366 5.9421 5.9421 6.5361 6.5361 7.1705 7.1705 7.7788 7.7788 8.6256 8.6256 11.1975 11.1975 11.5315 11.5315 14.6778 14.6778 15.5057 15.5057 k = 0.3942 0.2276 0.3523 ( 1614 PWs) bands (ev): -3.8879 -3.8879 -3.3981 -3.3981 2.4267 2.4267 3.5676 3.5676 3.6913 3.6913 5.1248 5.1248 5.9761 5.9761 6.5137 6.5137 7.1501 7.1501 7.7099 7.7099 8.5937 8.5937 11.2048 11.2048 11.5914 11.5914 14.6782 14.6782 15.4401 15.4401 k = 0.4038 0.2332 0.3523 ( 1614 PWs) bands (ev): -3.8743 -3.8743 -3.3712 -3.3712 2.3750 2.3750 3.5665 3.5665 3.7318 3.7318 5.1053 5.1053 6.0088 6.0088 6.4944 6.4944 7.1396 7.1396 7.6406 7.6406 8.5603 8.5603 11.2110 11.2110 11.6509 11.6509 14.6814 14.6814 15.3778 15.3778 k = 0.4135 0.2387 0.3523 ( 1614 PWs) bands (ev): -3.8630 -3.8630 -3.3448 -3.3448 2.3257 2.3257 3.5652 3.5652 3.7766 3.7766 5.0784 5.0784 6.0388 6.0388 6.4813 6.4813 7.1368 7.1368 7.5715 7.5715 8.5262 8.5262 11.2165 11.2165 11.7085 11.7085 14.6872 14.6872 15.3189 15.3189 k = 0.4231 0.2443 0.3523 ( 1614 PWs) bands (ev): -3.8536 -3.8536 -3.3194 -3.3194 2.2796 2.2796 3.5637 3.5637 3.8247 3.8247 5.0444 5.0444 6.0643 6.0643 6.4772 6.4772 7.1393 7.1393 7.5035 7.5035 8.4921 8.4921 11.2215 11.2215 11.7632 11.7632 14.6953 14.6953 15.2638 15.2638 k = 0.4327 0.2498 0.3523 ( 1614 PWs) bands (ev): -3.8460 -3.8460 -3.2956 -3.2956 2.2374 2.2374 3.5623 3.5623 3.8750 3.8750 5.0046 5.0046 6.0839 6.0839 6.4843 6.4843 7.1442 7.1442 7.4380 7.4380 8.4588 8.4588 11.2259 11.2259 11.8141 11.8141 14.7053 14.7053 15.2126 15.2126 k = 0.4423 0.2554 0.3523 ( 1618 PWs) bands (ev): -3.8399 -3.8399 -3.2740 -3.2740 2.1996 2.1996 3.5611 3.5611 3.9265 3.9265 4.9603 4.9603 6.0974 6.0974 6.5026 6.5026 7.1479 7.1479 7.3775 7.3775 8.4271 8.4271 11.2299 11.2299 11.8602 11.8602 14.7169 14.7169 15.1659 15.1659 k = 0.4519 0.2609 0.3523 ( 1622 PWs) bands (ev): -3.8350 -3.8350 -3.2548 -3.2548 2.1668 2.1668 3.5599 3.5599 3.9778 3.9778 4.9136 4.9136 6.1055 6.1055 6.5307 6.5307 7.1449 7.1449 7.3269 7.3269 8.3979 8.3979 11.2333 11.2333 11.9007 11.9007 14.7295 14.7295 15.1238 15.1238 k = 0.4615 0.2665 0.3523 ( 1622 PWs) bands (ev): -3.8312 -3.8312 -3.2387 -3.2387 2.1394 2.1394 3.5589 3.5589 4.0270 4.0270 4.8669 4.8669 6.1096 6.1096 6.5657 6.5657 7.1282 7.1282 7.2930 7.2930 8.3722 8.3722 11.2361 11.2361 11.9349 11.9349 14.7424 14.7424 15.0871 15.0871 k = 0.4712 0.2720 0.3523 ( 1622 PWs) bands (ev): -3.8284 -3.8284 -3.2257 -3.2257 2.1178 2.1178 3.5581 3.5581 4.0716 4.0716 4.8235 4.8235 6.1114 6.1114 6.6039 6.6039 7.0968 7.0968 7.2777 7.2777 8.3510 8.3510 11.2383 11.2383 11.9622 11.9622 14.7547 14.7547 15.0564 15.0564 k = 0.4808 0.2776 0.3523 ( 1618 PWs) bands (ev): -3.8265 -3.8265 -3.2163 -3.2163 2.1021 2.1021 3.5575 3.5575 4.1083 4.1083 4.7872 4.7872 6.1119 6.1119 6.6402 6.6402 7.0601 7.0601 7.2736 7.2736 8.3351 8.3351 11.2399 11.2399 11.9821 11.9821 14.7653 14.7653 15.0328 15.0328 k = 0.4904 0.2831 0.3523 ( 1620 PWs) bands (ev): -3.8253 -3.8253 -3.2106 -3.2106 2.0927 2.0927 3.5572 3.5572 4.1329 4.1329 4.7627 4.7627 6.1119 6.1119 6.6678 6.6678 7.0307 7.0307 7.2736 7.2736 8.3253 8.3253 11.2409 11.2409 11.9942 11.9942 14.7727 14.7727 15.0177 15.0177 k = 0.5000 0.2887 0.3523 ( 1628 PWs) bands (ev): -3.8249 -3.8249 -3.2087 -3.2087 2.0895 2.0895 3.5571 3.5571 4.1416 4.1416 4.7539 4.7539 6.1119 6.1119 6.6784 6.6784 7.0192 7.0192 7.2740 7.2740 8.3219 8.3219 11.2412 11.2412 11.9983 11.9983 14.7753 14.7753 15.0125 15.0125 k = 0.5000 0.2887 0.3523 ( 1628 PWs) bands (ev): -3.8249 -3.8249 -3.2087 -3.2087 2.0895 2.0895 3.5571 3.5571 4.1416 4.1416 4.7539 4.7539 6.1119 6.1119 6.6784 6.6784 7.0192 7.0192 7.2740 7.2740 8.3219 8.3219 11.2412 11.2412 11.9983 11.9983 14.7753 14.7753 15.0125 15.0125 k = 0.4944 0.2983 0.3523 ( 1624 PWs) bands (ev): -3.8242 -3.8242 -3.2090 -3.2090 2.0911 2.0911 3.5556 3.5556 4.1441 4.1441 4.7541 4.7541 6.1091 6.1091 6.6769 6.6769 7.0036 7.0036 7.2890 7.2890 8.3194 8.3194 11.2414 11.2414 11.9998 11.9998 14.7784 14.7784 15.0183 15.0183 k = 0.4889 0.3079 0.3523 ( 1624 PWs) bands (ev): -3.8221 -3.8221 -3.2100 -3.2100 2.0959 2.0959 3.5514 3.5514 4.1513 4.1513 4.7544 4.7544 6.1006 6.1006 6.6723 6.6723 6.9653 6.9653 7.3257 7.3257 8.3117 8.3117 11.2419 11.2419 12.0042 12.0042 14.7879 14.7879 15.0357 15.0357 k = 0.4833 0.3175 0.3523 ( 1626 PWs) bands (ev): -3.8185 -3.8185 -3.2115 -3.2115 2.1040 2.1040 3.5446 3.5446 4.1631 4.1631 4.7548 4.7548 6.0860 6.0860 6.6641 6.6641 6.9177 6.9177 7.3719 7.3719 8.2990 8.2990 11.2430 11.2430 12.0114 12.0114 14.8038 14.8038 15.0643 15.0643 k = 0.4778 0.3272 0.3523 ( 1626 PWs) bands (ev): -3.8135 -3.8135 -3.2137 -3.2137 2.1152 2.1152 3.5357 3.5357 4.1790 4.1790 4.7554 4.7554 6.0647 6.0647 6.6513 6.6513 6.8692 6.8692 7.4209 7.4209 8.2814 8.2814 11.2447 11.2447 12.0211 12.0211 14.8261 14.8261 15.1037 15.1037 k = 0.4722 0.3368 0.3523 ( 1622 PWs) bands (ev): -3.8071 -3.8071 -3.2165 -3.2165 2.1297 2.1297 3.5249 3.5249 4.1987 4.1987 4.7560 4.7560 6.0361 6.0361 6.6328 6.6328 6.8251 6.8251 7.4695 7.4695 8.2593 8.2593 11.2475 11.2475 12.0329 12.0329 14.8551 14.8551 15.1531 15.1531 k = 0.4667 0.3464 0.3523 ( 1618 PWs) bands (ev): -3.7993 -3.7993 -3.2198 -3.2198 2.1473 2.1473 3.5126 3.5126 4.2215 4.2215 4.7565 4.7565 5.9996 5.9996 6.6083 6.6083 6.7882 6.7882 7.5161 7.5161 8.2331 8.2331 11.2516 11.2516 12.0463 12.0463 14.8907 14.8907 15.2120 15.2120 k = 0.4611 0.3560 0.3523 ( 1618 PWs) bands (ev): -3.7902 -3.7902 -3.2238 -3.2238 2.1680 2.1680 3.4994 3.4994 4.2470 4.2470 4.7569 4.7569 5.9548 5.9548 6.5790 6.5790 6.7591 6.7591 7.5599 7.5599 8.2031 8.2031 11.2573 11.2573 12.0607 12.0607 14.9331 14.9331 15.2794 15.2794 k = 0.4556 0.3657 0.3523 ( 1618 PWs) bands (ev): -3.7799 -3.7799 -3.2283 -3.2283 2.1919 2.1919 3.4854 3.4854 4.2747 4.2747 4.7568 4.7568 5.9019 5.9019 6.5474 6.5474 6.7358 6.7358 7.6004 7.6004 8.1700 8.1700 11.2650 11.2650 12.0756 12.0756 14.9824 14.9824 15.3544 15.3544 k = 0.4500 0.3753 0.3523 ( 1618 PWs) bands (ev): -3.7684 -3.7684 -3.2333 -3.2333 2.2189 2.2189 3.4711 3.4711 4.3039 4.3039 4.7562 4.7562 5.8420 5.8420 6.5160 6.5160 6.7161 6.7161 7.6373 7.6373 8.1345 8.1345 11.2749 11.2749 12.0905 12.0905 15.0385 15.0385 15.4361 15.4361 k = 0.4444 0.3849 0.3523 ( 1626 PWs) bands (ev): -3.7557 -3.7557 -3.2389 -3.2389 2.2490 2.2490 3.4566 3.4566 4.3339 4.3339 4.7549 4.7549 5.7764 5.7764 6.4863 6.4863 6.6979 6.6979 7.6702 7.6702 8.0973 8.0973 11.2872 11.2872 12.1047 12.1047 15.1012 15.1012 15.5237 15.5237 k = 0.4389 0.3945 0.3523 ( 1622 PWs) bands (ev): -3.7419 -3.7419 -3.2449 -3.2449 2.2820 2.2820 3.4422 3.4422 4.3639 4.3639 4.7529 4.7529 5.7070 5.7070 6.4584 6.4584 6.6801 6.6801 7.6990 7.6990 8.0595 8.0595 11.3022 11.3022 12.1178 12.1178 15.1705 15.1705 15.6161 15.6161 k = 0.4333 0.4041 0.3523 ( 1622 PWs) bands (ev): -3.7271 -3.7271 -3.2515 -3.2515 2.3181 2.3181 3.4280 3.4280 4.3925 4.3925 4.7502 4.7502 5.6363 5.6363 6.4322 6.4322 6.6617 6.6617 7.7231 7.7231 8.0223 8.0223 11.3199 11.3199 12.1291 12.1291 15.2461 15.2461 15.7127 15.7127 k = 0.4278 0.4138 0.3523 ( 1618 PWs) bands (ev): -3.7114 -3.7114 -3.2584 -3.2584 2.3571 2.3571 3.4143 3.4143 4.4178 4.4178 4.7475 4.7475 5.5664 5.5664 6.4070 6.4070 6.6423 6.6423 7.7418 7.7418 7.9875 7.9875 11.3405 11.3405 12.1385 12.1385 15.3276 15.3276 15.8124 15.8125 k = 0.4222 0.4234 0.3523 ( 1618 PWs) bands (ev): -3.6949 -3.6949 -3.2657 -3.2657 2.3989 2.3989 3.4010 3.4010 4.4368 4.4368 4.7464 4.7464 5.4999 5.4999 6.3821 6.3821 6.6216 6.6216 7.7539 7.7539 7.9571 7.9571 11.3638 11.3638 12.1455 12.1455 15.4145 15.4145 15.9147 15.9147 k = 0.4167 0.4330 0.3523 ( 1618 PWs) bands (ev): -3.6777 -3.6777 -3.2735 -3.2735 2.4434 2.4434 3.3884 3.3884 4.4454 4.4454 4.7495 4.7495 5.4390 5.4390 6.3567 6.3567 6.5995 6.5995 7.7576 7.7576 7.9337 7.9337 11.3899 11.3899 12.1499 12.1499 15.5063 15.5063 16.0189 16.0189 k = 0.4111 0.4426 0.3523 ( 1618 PWs) bands (ev): -3.6600 -3.6600 -3.2815 -3.2815 2.4907 2.4907 3.3764 3.3764 4.4394 4.4394 4.7598 4.7598 5.3858 5.3858 6.3299 6.3299 6.5763 6.5763 7.7522 7.7522 7.9191 7.9191 11.4185 11.4185 12.1515 12.1515 15.6022 15.6022 16.1242 16.1242 k = 0.4056 0.4523 0.3523 ( 1612 PWs) bands (ev): -3.6417 -3.6417 -3.2898 -3.2898 2.5405 2.5405 3.3651 3.3651 4.4166 4.4166 4.7787 4.7787 5.3415 5.3415 6.3010 6.3010 6.5521 6.5521 7.7390 7.7390 7.9126 7.9126 11.4496 11.4496 12.1503 12.1503 15.7016 15.7016 16.2303 16.2303 k = 0.4000 0.4619 0.3523 ( 1612 PWs) bands (ev): -3.6231 -3.6231 -3.2984 -3.2984 2.5928 2.5928 3.3547 3.3547 4.3774 4.3774 4.8058 4.8058 5.3067 5.3067 6.2691 6.2691 6.5276 6.5276 7.7214 7.7214 7.9115 7.9115 11.4828 11.4828 12.1462 12.1462 15.8035 15.8035 16.3367 16.3367 k = 0.3944 0.4715 0.3523 ( 1614 PWs) bands (ev): -3.6043 -3.6043 -3.3072 -3.3072 2.6472 2.6472 3.3451 3.3451 4.3246 4.3246 4.8389 4.8389 5.2813 5.2813 6.2337 6.2337 6.5034 6.5034 7.7026 7.7026 7.9131 7.9131 11.5179 11.5179 12.1393 12.1393 15.9071 15.9071 16.4428 16.4428 k = 0.3889 0.4811 0.3523 ( 1612 PWs) bands (ev): -3.5855 -3.5855 -3.3162 -3.3162 2.7038 2.7038 3.3365 3.3365 4.2613 4.2613 4.8760 4.8760 5.2646 5.2646 6.1942 6.1942 6.4800 6.4800 7.6849 7.6849 7.9155 7.9155 11.5546 11.5546 12.1297 12.1297 16.0112 16.0112 16.5483 16.5483 k = 0.3833 0.4907 0.3523 ( 1612 PWs) bands (ev): -3.5669 -3.5669 -3.3252 -3.3252 2.7620 2.7620 3.3289 3.3289 4.1905 4.1905 4.9152 4.9152 5.2557 5.2557 6.1506 6.1506 6.4579 6.4579 7.6694 7.6694 7.9178 7.9178 11.5925 11.5925 12.1174 12.1174 16.1147 16.1147 16.6527 16.6527 k = 0.3778 0.5004 0.3523 ( 1612 PWs) bands (ev): -3.5487 -3.5487 -3.3342 -3.3342 2.8216 2.8216 3.3225 3.3225 4.1148 4.1148 4.9547 4.9547 5.2540 5.2540 6.1033 6.1033 6.4375 6.4375 7.6567 7.6567 7.9193 7.9193 11.6313 11.6313 12.1028 12.1028 16.2164 16.2164 16.7554 16.7554 k = 0.3722 0.5100 0.3523 ( 1608 PWs) bands (ev): -3.5310 -3.5310 -3.3432 -3.3432 2.8819 2.8819 3.3175 3.3175 4.0363 4.0363 4.9929 4.9929 5.2591 5.2591 6.0527 6.0527 6.4190 6.4190 7.6470 7.6470 7.9199 7.9199 11.6706 11.6706 12.0858 12.0858 16.3149 16.3149 16.8556 16.8556 k = 0.3667 0.5196 0.3523 ( 1608 PWs) bands (ev): -3.5141 -3.5141 -3.3520 -3.3520 2.9420 2.9420 3.3146 3.3146 3.9569 3.9569 5.0282 5.0282 5.2709 5.2709 5.9999 5.9999 6.4024 6.4024 7.6402 7.6402 7.9196 7.9196 11.7099 11.7099 12.0668 12.0668 16.4085 16.4085 16.9518 16.9518 k = 0.3611 0.5292 0.3523 ( 1608 PWs) bands (ev): -3.4985 -3.4985 -3.3604 -3.3604 3.0004 3.0004 3.3144 3.3144 3.8783 3.8783 5.0587 5.0587 5.2893 5.2893 5.9463 5.9463 6.3879 6.3879 7.6361 7.6361 7.9184 7.9184 11.7487 11.7487 12.0460 12.0460 16.4955 16.4955 17.0419 17.0419 k = 0.3556 0.5389 0.3523 ( 1610 PWs) bands (ev): -3.4843 -3.4843 -3.3683 -3.3683 3.0548 3.0548 3.3185 3.3185 3.8023 3.8023 5.0835 5.0835 5.3132 5.3132 5.8937 5.8937 6.3755 6.3755 7.6341 7.6341 7.9165 7.9165 11.7866 11.7866 12.0235 12.0235 16.5733 16.5733 17.1218 17.1218 k = 0.3500 0.5485 0.3523 ( 1610 PWs) bands (ev): -3.4723 -3.4723 -3.3751 -3.3751 3.1013 3.1013 3.3290 3.3290 3.7312 3.7312 5.1022 5.1022 5.3404 5.3404 5.8447 5.8447 6.3654 6.3654 7.6338 7.6338 7.9142 7.9142 11.8229 11.8229 11.9997 11.9997 16.6392 16.6392 17.1846 17.1846 k = 0.3444 0.5581 0.3523 ( 1606 PWs) bands (ev): -3.4630 -3.4630 -3.3805 -3.3805 3.1354 3.1354 3.3473 3.3473 3.6684 3.6684 5.1152 5.1152 5.3668 5.3668 5.8030 5.8030 6.3578 6.3578 7.6346 7.6346 7.9118 7.9118 11.8570 11.8570 11.9750 11.9750 16.6897 16.6897 17.2236 17.2236 k = 0.3389 0.5677 0.3523 ( 1606 PWs) bands (ev): -3.4571 -3.4571 -3.3839 -3.3839 3.1548 3.1548 3.3691 3.3691 3.6211 3.6211 5.1230 5.1230 5.3866 5.3866 5.7739 5.7739 6.3530 6.3530 7.6356 7.6356 7.9100 7.9100 11.8877 11.8877 11.9501 11.9501 16.7211 16.7211 17.2400 17.2400 k = 0.3333 0.5774 0.3523 ( 1602 PWs) bands (ev): -3.4552 -3.4552 -3.3850 -3.3850 3.1606 3.1606 3.3800 3.3800 3.6023 3.6023 5.1257 5.1257 5.3940 5.3940 5.7633 5.7633 6.3513 6.3513 7.6362 7.6362 7.9092 7.9092 11.9065 11.9065 11.9334 11.9334 16.7315 16.7315 17.2436 17.2436 k = 0.3333 0.5774 0.3523 ( 1602 PWs) bands (ev): -3.4552 -3.4552 -3.3850 -3.3850 3.1606 3.1606 3.3800 3.3800 3.6023 3.6023 5.1257 5.1257 5.3940 5.3940 5.7633 5.7633 6.3513 6.3513 7.6362 7.6362 7.9092 7.9092 11.9065 11.9065 11.9334 11.9334 16.7315 16.7315 17.2436 17.2436 k = 0.3278 0.5677 0.3523 ( 1610 PWs) bands (ev): -3.4569 -3.4569 -3.3842 -3.3842 3.1555 3.1555 3.3687 3.3687 3.6207 3.6207 5.1228 5.1228 5.3869 5.3869 5.7739 5.7739 6.3531 6.3531 7.6354 7.6354 7.9102 7.9102 11.8890 11.8890 11.9487 11.9487 16.7220 16.7220 17.2406 17.2406 k = 0.3222 0.5581 0.3523 ( 1610 PWs) bands (ev): -3.4612 -3.4612 -3.3827 -3.3827 3.1410 3.1410 3.3441 3.3441 3.6659 3.6659 5.1136 5.1136 5.3688 5.3688 5.8027 5.8027 6.3590 6.3590 7.6324 7.6324 7.9135 7.9135 11.8623 11.8623 11.9687 11.9687 16.6965 16.6965 17.2296 17.2296 k = 0.3167 0.5485 0.3523 ( 1614 PWs) bands (ev): -3.4673 -3.4673 -3.3816 -3.3816 3.1184 3.1184 3.3186 3.3186 3.7240 3.7240 5.0972 5.0972 5.3463 5.3463 5.8443 5.8443 6.3695 6.3695 7.6267 7.6267 7.9197 7.9197 11.8345 11.8345 11.9850 11.9850 16.6598 16.6598 17.2067 17.2067 k = 0.3111 0.5389 0.3523 ( 1614 PWs) bands (ev): -3.4744 -3.4744 -3.3816 -3.3816 3.0896 3.0896 3.2975 3.2975 3.7875 3.7875 5.0731 5.0731 5.3248 5.3248 5.8936 5.8936 6.3853 6.3853 7.6180 7.6180 7.9290 7.9290 11.8063 11.8063 11.9965 11.9965 16.6164 16.6164 17.1721 17.1721 k = 0.3056 0.5292 0.3523 ( 1618 PWs) bands (ev): -3.4820 -3.4820 -3.3834 -3.3834 3.0574 3.0574 3.2809 3.2809 3.8529 3.8529 5.0421 5.0421 5.3069 5.3069 5.9472 5.9472 6.4071 6.4071 7.6062 7.6062 7.9413 7.9413 11.7782 11.7782 12.0024 12.0024 16.5693 16.5693 17.1301 17.1301 k = 0.3000 0.5196 0.3523 ( 1618 PWs) bands (ev): -3.4901 -3.4901 -3.3874 -3.3874 3.0246 3.0246 3.2677 3.2677 3.9181 3.9181 5.0061 5.0061 5.2930 5.2930 6.0028 6.0028 6.4356 6.4356 7.5915 7.5915 7.9565 7.9565 11.7503 11.7503 12.0025 12.0025 16.5206 16.5206 17.0853 17.0853 k = 0.2944 0.5100 0.3523 ( 1618 PWs) bands (ev): -3.4983 -3.4983 -3.3936 -3.3936 2.9934 2.9934 3.2566 3.2566 3.9816 3.9816 4.9673 4.9673 5.2826 5.2826 6.0588 6.0588 6.4715 6.4715 7.5744 7.5744 7.9741 7.9741 11.7227 11.7227 11.9962 11.9962 16.4718 16.4718 17.0411 17.0411 k = 0.2889 0.5004 0.3523 ( 1618 PWs) bands (ev): -3.5066 -3.5066 -3.4024 -3.4024 2.9650 2.9650 3.2465 3.2465 4.0422 4.0422 4.9277 4.9277 5.2748 5.2748 6.1142 6.1142 6.5152 6.5152 7.5555 7.5555 7.9939 7.9939 11.6955 11.6955 11.9835 11.9835 16.4236 16.4236 16.9992 16.9992 k = 0.2833 0.4907 0.3523 ( 1614 PWs) bands (ev): -3.5150 -3.5150 -3.4138 -3.4138 2.9405 2.9405 3.2368 3.2368 4.0989 4.0989 4.8890 4.8890 5.2692 5.2692 6.1684 6.1684 6.5668 6.5668 7.5354 7.5354 8.0153 8.0153 11.6689 11.6689 11.9642 11.9642 16.3767 16.3767 16.9608 16.9608 k = 0.2778 0.4811 0.3523 ( 1616 PWs) bands (ev): -3.5237 -3.5237 -3.4277 -3.4277 2.9203 2.9203 3.2270 3.2270 4.1507 4.1507 4.8524 4.8524 5.2654 5.2654 6.2214 6.2214 6.6260 6.6260 7.5147 7.5147 8.0381 8.0381 11.6429 11.6429 11.9382 11.9382 16.3313 16.3313 16.9262 16.9262 k = 0.2722 0.4715 0.3523 ( 1616 PWs) bands (ev): -3.5326 -3.5326 -3.4441 -3.4441 2.9048 2.9048 3.2170 3.2170 4.1968 4.1968 4.8189 4.8189 5.2634 5.2634 6.2733 6.2733 6.6921 6.6921 7.4942 7.4942 8.0618 8.0618 11.6174 11.6174 11.9057 11.9057 16.2877 16.2877 16.8955 16.8955 k = 0.2667 0.4619 0.3523 ( 1612 PWs) bands (ev): -3.5421 -3.5421 -3.4625 -3.4625 2.8940 2.8940 3.2065 3.2065 4.2364 4.2364 4.7891 4.7891 5.2632 5.2632 6.3244 6.3244 6.7643 6.7643 7.4749 7.4749 8.0863 8.0863 11.5925 11.5925 11.8670 11.8670 16.2460 16.2460 16.8687 16.8687 k = 0.2611 0.4523 0.3523 ( 1612 PWs) bands (ev): -3.5527 -3.5527 -3.4825 -3.4825 2.8880 2.8880 3.1955 3.1955 4.2690 4.2690 4.7634 4.7634 5.2647 5.2647 6.3749 6.3749 6.8415 6.8415 7.4579 7.4579 8.1112 8.1112 11.5679 11.5679 11.8224 11.8224 16.2064 16.2064 16.8452 16.8452 k = 0.2556 0.4426 0.3523 ( 1608 PWs) bands (ev): -3.5657 -3.5657 -3.5027 -3.5027 2.8867 2.8867 3.1840 3.1840 4.2946 4.2946 4.7419 4.7419 5.2680 5.2680 6.4248 6.4248 6.9224 6.9224 7.4446 7.4446 8.1363 8.1363 11.5434 11.5434 11.7726 11.7726 16.1687 16.1687 16.8249 16.8249 k = 0.2500 0.4330 0.3523 ( 1612 PWs) bands (ev): -3.5828 -3.5828 -3.5212 -3.5212 2.8896 2.8896 3.1722 3.1722 4.3135 4.3135 4.7244 4.7244 5.2729 5.2729 6.4737 6.4737 7.0059 7.0059 7.4368 7.4368 8.1616 8.1616 11.5183 11.5183 11.7187 11.7187 16.1331 16.1331 16.8071 16.8071 k = 0.2444 0.4234 0.3523 ( 1612 PWs) bands (ev): -3.6057 -3.6057 -3.5364 -3.5364 2.8964 2.8964 3.1604 3.1604 4.3263 4.3263 4.7105 4.7105 5.2792 5.2792 6.5208 6.5208 7.0900 7.0900 7.4370 7.4370 8.1868 8.1868 11.4915 11.4915 11.6625 11.6625 16.0995 16.0995 16.7917 16.7917 k = 0.2389 0.4138 0.3523 ( 1612 PWs) bands (ev): -3.6343 -3.6343 -3.5482 -3.5482 2.9064 2.9064 3.1491 3.1491 4.3342 4.3342 4.6997 4.6997 5.2865 5.2865 6.5648 6.5648 7.1723 7.1723 7.4489 7.4489 8.2119 8.2119 11.4604 11.4604 11.6068 11.6068 16.0680 16.0680 16.7781 16.7781 k = 0.2333 0.4041 0.3523 ( 1612 PWs) bands (ev): -3.6674 -3.6674 -3.5575 -3.5575 2.9187 2.9187 3.1390 3.1390 4.3381 4.3381 4.6913 4.6913 5.2944 5.2944 6.6046 6.6046 7.2487 7.2487 7.4774 7.4774 8.2369 8.2369 11.4207 11.4207 11.5566 11.5566 16.0384 16.0384 16.7663 16.7663 k = 0.2278 0.3945 0.3523 ( 1616 PWs) bands (ev): -3.7039 -3.7039 -3.5653 -3.5653 2.9317 2.9317 3.1313 3.1313 4.3393 4.3393 4.6850 4.6850 5.3023 5.3023 6.6388 6.6388 7.3157 7.3157 7.5268 7.5268 8.2618 8.2618 11.3686 11.3686 11.5165 11.5165 16.0108 16.0108 16.7560 16.7560 k = 0.2222 0.3849 0.3523 ( 1616 PWs) bands (ev): -3.7432 -3.7432 -3.5722 -3.5722 2.9437 2.9437 3.1278 3.1278 4.3387 4.3387 4.6804 4.6804 5.3100 5.3100 6.6665 6.6665 7.3743 7.3743 7.5963 7.5963 8.2869 8.2869 11.3046 11.3046 11.4864 11.4864 15.9852 15.9852 16.7471 16.7471 k = 0.2167 0.3753 0.3523 ( 1612 PWs) bands (ev): -3.7847 -3.7847 -3.5784 -3.5784 2.9523 2.9523 3.1304 3.1304 4.3370 4.3370 4.6773 4.6773 5.3172 5.3172 6.6874 6.6874 7.4301 7.4301 7.6796 7.6796 8.3126 8.3126 11.2328 11.2328 11.4632 11.4632 15.9616 15.9616 16.7395 16.7395 k = 0.2111 0.3657 0.3523 ( 1604 PWs) bands (ev): -3.8282 -3.8282 -3.5841 -3.5841 2.9558 2.9558 3.1404 3.1404 4.3351 4.3351 4.6758 4.6758 5.3235 5.3235 6.7021 6.7021 7.4878 7.4878 7.7700 7.7700 8.3395 8.3395 11.1565 11.1565 11.4442 11.4442 15.9399 15.9399 16.7333 16.7333 k = 0.2056 0.3560 0.3523 ( 1606 PWs) bands (ev): -3.8732 -3.8732 -3.5895 -3.5895 2.9539 2.9539 3.1577 3.1577 4.3332 4.3332 4.6760 4.6760 5.3290 5.3290 6.7115 6.7115 7.5491 7.5491 7.8627 7.8627 8.3687 8.3687 11.0781 11.0781 11.4278 11.4278 15.9203 15.9203 16.7284 16.7284 k = 0.2000 0.3464 0.3523 ( 1602 PWs) bands (ev): -3.9196 -3.9196 -3.5945 -3.5945 2.9478 2.9478 3.1807 3.1807 4.3320 4.3320 4.6779 4.6779 5.3336 5.3336 6.7170 6.7170 7.6137 7.6137 7.9540 7.9540 8.4021 8.4021 10.9992 10.9992 11.4135 11.4135 15.9027 15.9027 16.7248 16.7248 k = 0.1944 0.3368 0.3523 ( 1606 PWs) bands (ev): -3.9670 -3.9670 -3.5992 -3.5992 2.9390 2.9390 3.2072 3.2072 4.3318 4.3318 4.6816 4.6816 5.3375 5.3375 6.7199 6.7199 7.6801 7.6801 8.0405 8.0405 8.4420 8.4420 10.9211 10.9211 11.4008 11.4008 15.8871 15.8871 16.7224 16.7224 k = 0.1889 0.3272 0.3523 ( 1614 PWs) bands (ev): -4.0154 -4.0154 -3.6037 -3.6037 2.9287 2.9287 3.2354 3.2354 4.3329 4.3329 4.6874 4.6874 5.3410 5.3410 6.7212 6.7212 7.7463 7.7463 8.1187 8.1187 8.4916 8.4916 10.8451 10.8451 11.3897 11.3897 15.8736 15.8736 16.7211 16.7211 k = 0.1833 0.3175 0.3523 ( 1614 PWs) bands (ev): -4.0644 -4.0644 -3.6080 -3.6080 2.9180 2.9180 3.2637 3.2637 4.3356 4.3356 4.6953 4.6953 5.3444 5.3444 6.7221 6.7221 7.8097 7.8097 8.1865 8.1865 8.5530 8.5530 10.7725 10.7725 11.3800 11.3800 15.8623 15.8623 16.7205 16.7205 k = 0.1778 0.3079 0.3523 ( 1614 PWs) bands (ev): -4.1139 -4.1139 -3.6120 -3.6120 2.9073 2.9073 3.2908 3.2908 4.3400 4.3400 4.7056 4.7056 5.3480 5.3480 6.7233 6.7233 7.8675 7.8675 8.2443 8.2443 8.6260 8.6260 10.7047 10.7047 11.3719 11.3719 15.8532 15.8532 16.7203 16.7203 k = 0.1722 0.2983 0.3523 ( 1614 PWs) bands (ev): -4.1636 -4.1636 -3.6159 -3.6159 2.8973 2.8973 3.3156 3.3156 4.3461 4.3461 4.7186 4.7186 5.3523 5.3523 6.7253 6.7253 7.9168 7.9168 8.2953 8.2953 8.7082 8.7082 10.6430 10.6430 11.3655 11.3655 15.8463 15.8463 16.7200 16.7200 k = 0.1667 0.2887 0.3523 ( 1620 PWs) bands (ev): -4.2134 -4.2134 -3.6197 -3.6197 2.8880 2.8880 3.3375 3.3375 4.3534 4.3534 4.7348 4.7348 5.3578 5.3578 6.7288 6.7288 7.9551 7.9551 8.3429 8.3429 8.7958 8.7958 10.5891 10.5891 11.3610 11.3610 15.8417 15.8417 16.7188 16.7188 k = 0.1611 0.2791 0.3523 ( 1620 PWs) bands (ev): -4.2631 -4.2631 -3.6233 -3.6233 2.8799 2.8799 3.3557 3.3557 4.3614 4.3614 4.7548 4.7548 5.3648 5.3648 6.7340 6.7340 7.9810 7.9810 8.3893 8.3893 8.8855 8.8855 10.5445 10.5445 11.3588 11.3588 15.8394 15.8395 16.7160 16.7160 k = 0.1556 0.2694 0.3523 ( 1616 PWs) bands (ev): -4.3125 -4.3125 -3.6268 -3.6268 2.8730 2.8730 3.3700 3.3700 4.3692 4.3692 4.7792 4.7792 5.3737 5.3737 6.7413 6.7413 7.9943 7.9943 8.4349 8.4349 8.9744 8.9744 10.5108 10.5108 11.3593 11.3593 15.8396 15.8396 16.7105 16.7105 k = 0.1500 0.2598 0.3523 ( 1620 PWs) bands (ev): -4.3615 -4.3615 -3.6302 -3.6302 2.8674 2.8674 3.3802 3.3802 4.3758 4.3758 4.8086 4.8086 5.3848 5.3848 6.7509 6.7509 7.9961 7.9961 8.4782 8.4782 9.0607 9.0607 10.4894 10.4894 11.3629 11.3629 15.8422 15.8422 16.7013 16.7013 k = 0.1444 0.2502 0.3523 ( 1616 PWs) bands (ev): -4.4099 -4.4099 -3.6334 -3.6334 2.8632 2.8632 3.3866 3.3866 4.3803 4.3803 4.8434 4.8434 5.3982 5.3982 6.7631 6.7631 7.9877 7.9877 8.5173 8.5173 9.1425 9.1425 10.4816 10.4816 11.3701 11.3701 15.8473 15.8473 16.6874 16.6874 k = 0.1389 0.2406 0.3523 ( 1612 PWs) bands (ev): -4.4575 -4.4575 -3.6366 -3.6366 2.8605 2.8605 3.3893 3.3893 4.3821 4.3821 4.8837 4.8837 5.4140 5.4140 6.7782 6.7782 7.9702 7.9702 8.5505 8.5505 9.2188 9.2188 10.4880 10.4880 11.3816 11.3816 15.8548 15.8548 16.6679 16.6679 k = 0.1333 0.2309 0.3523 ( 1622 PWs) bands (ev): -4.5043 -4.5043 -3.6396 -3.6396 2.8592 2.8592 3.3889 3.3889 4.3808 4.3808 4.9291 4.9291 5.4322 5.4322 6.7964 6.7964 7.9448 7.9448 8.5764 8.5764 9.2885 9.2885 10.5087 10.5087 11.3980 11.3980 15.8645 15.8645 16.6422 16.6422 k = 0.1278 0.2213 0.3523 ( 1622 PWs) bands (ev): -4.5500 -4.5500 -3.6426 -3.6426 2.8593 2.8593 3.3856 3.3856 4.3765 4.3765 4.9791 4.9791 5.4527 5.4527 6.8179 6.8179 7.9124 7.9124 8.5947 8.5947 9.3508 9.3508 10.5430 10.5430 11.4197 11.4197 15.8765 15.8765 16.6102 16.6102 k = 0.1222 0.2117 0.3523 ( 1618 PWs) bands (ev): -4.5947 -4.5947 -3.6455 -3.6455 2.8607 2.8607 3.3802 3.3802 4.3694 4.3694 5.0328 5.0328 5.4753 5.4753 6.8430 6.8430 7.8739 7.8739 8.6054 8.6054 9.4049 9.4049 10.5900 10.5900 11.4473 11.4473 15.8901 15.8901 16.5723 16.5723 k = 0.1167 0.2021 0.3523 ( 1618 PWs) bands (ev): -4.6380 -4.6380 -3.6482 -3.6482 2.8634 2.8634 3.3729 3.3729 4.3598 4.3598 5.0892 5.0892 5.4996 5.4996 6.8721 6.8721 7.8300 7.8300 8.6091 8.6091 9.4501 9.4501 10.6482 10.6482 11.4809 11.4809 15.9050 15.9050 16.5295 16.5295 k = 0.1111 0.1925 0.3523 ( 1622 PWs) bands (ev): -4.6801 -4.6801 -3.6509 -3.6509 2.8672 2.8672 3.3644 3.3644 4.3481 4.3481 5.1474 5.1474 5.5254 5.5254 6.9053 6.9053 7.7815 7.7815 8.6067 8.6067 9.4857 9.4857 10.7162 10.7162 11.5206 11.5206 15.9200 15.9200 16.4836 16.4836 k = 0.1056 0.1828 0.3523 ( 1618 PWs) bands (ev): -4.7206 -4.7206 -3.6535 -3.6535 2.8720 2.8720 3.3550 3.3550 4.3349 4.3349 5.2064 5.2064 5.5524 5.5524 6.9429 6.9429 7.7292 7.7292 8.5995 8.5995 9.5113 9.5113 10.7927 10.7927 11.5661 11.5661 15.9335 15.9335 16.4372 16.4372 k = 0.1000 0.1732 0.3523 ( 1618 PWs) bands (ev): -4.7596 -4.7596 -3.6561 -3.6561 2.8776 2.8776 3.3451 3.3451 4.3205 4.3205 5.2653 5.2653 5.5802 5.5802 6.9853 6.9853 7.6737 7.6737 8.5883 8.5883 9.5265 9.5265 10.8763 10.8763 11.6167 11.6167 15.9425 15.9425 16.3938 16.3938 k = 0.0944 0.1636 0.3523 ( 1618 PWs) bands (ev): -4.7970 -4.7970 -3.6585 -3.6585 2.8839 2.8839 3.3351 3.3351 4.3054 4.3054 5.3233 5.3233 5.6084 5.6084 7.0324 7.0324 7.6161 7.6161 8.5743 8.5743 9.5312 9.5312 10.9657 10.9657 11.6718 11.6718 15.9430 15.9430 16.3584 16.3584 k = 0.0889 0.1540 0.3523 ( 1618 PWs) bands (ev): -4.8326 -4.8326 -3.6608 -3.6608 2.8907 2.8907 3.3252 3.3252 4.2898 4.2898 5.3798 5.3798 5.6367 5.6367 7.0845 7.0845 7.5571 7.5571 8.5580 8.5580 9.5256 9.5256 11.0599 11.0599 11.7302 11.7302 15.9301 15.9301 16.3366 16.3366 k = 0.0833 0.1443 0.3523 ( 1622 PWs) bands (ev): -4.8665 -4.8665 -3.6630 -3.6630 2.8978 2.8978 3.3159 3.3159 4.2742 4.2742 5.4343 5.4343 5.6647 5.6647 7.1412 7.1412 7.4977 7.4977 8.5404 8.5404 9.5102 9.5102 11.1577 11.1577 11.7910 11.7910 15.9010 15.9010 16.3316 16.3316 k = 0.0778 0.1347 0.3523 ( 1622 PWs) bands (ev): -4.8985 -4.8985 -3.6652 -3.6652 2.9048 2.9048 3.3073 3.3073 4.2587 4.2587 5.4862 5.4862 5.6921 5.6921 7.2019 7.2019 7.4394 7.4394 8.5218 8.5218 9.4854 9.4854 11.2581 11.2581 11.8530 11.8530 15.8566 15.8566 16.3429 16.3429 k = 0.0722 0.1251 0.3523 ( 1626 PWs) bands (ev): -4.9285 -4.9285 -3.6672 -3.6672 2.9118 2.9118 3.2997 3.2997 4.2436 4.2436 5.5352 5.5352 5.7187 5.7187 7.2625 7.2625 7.3869 7.3869 8.5028 8.5028 9.4519 9.4519 11.3599 11.3599 11.9152 11.9152 15.8006 15.8006 16.3671 16.3671 k = 0.0667 0.1155 0.3523 ( 1626 PWs) bands (ev): -4.9565 -4.9565 -3.6691 -3.6691 2.9183 2.9183 3.2931 3.2931 4.2291 4.2291 5.5809 5.5809 5.7442 5.7442 7.2883 7.2883 7.3753 7.3753 8.4839 8.4839 9.4104 9.4104 11.4621 11.4621 11.9767 11.9767 15.7369 15.7369 16.4001 16.4001 k = 0.0611 0.1058 0.3523 ( 1626 PWs) bands (ev): -4.9825 -4.9825 -3.6708 -3.6708 2.9243 2.9243 3.2877 3.2877 4.2154 4.2154 5.6231 5.6231 5.7686 5.7686 7.2483 7.2483 7.4357 7.4357 8.4652 8.4652 9.3615 9.3615 11.5633 11.5633 12.0367 12.0367 15.6688 15.6688 16.4390 16.4390 k = 0.0556 0.0962 0.3523 ( 1626 PWs) bands (ev): -5.0064 -5.0064 -3.6725 -3.6725 2.9297 2.9297 3.2836 3.2836 4.2026 4.2026 5.6617 5.6617 5.7917 5.7917 7.1977 7.1977 7.5132 7.5132 8.4473 8.4473 9.3059 9.3059 11.6624 11.6624 12.0945 12.0945 15.5984 15.5984 16.4815 16.4815 k = 0.0500 0.0866 0.3523 ( 1622 PWs) bands (ev): -5.0282 -5.0282 -3.6740 -3.6740 2.9343 2.9343 3.2806 3.2806 4.1908 4.1908 5.6963 5.6963 5.8135 5.8135 7.1480 7.1480 7.5964 7.5964 8.4304 8.4304 9.2443 9.2443 11.7578 11.7578 12.1498 12.1498 15.5276 15.5276 16.5258 16.5258 k = 0.0444 0.0770 0.3523 ( 1618 PWs) bands (ev): -5.0477 -5.0477 -3.6754 -3.6754 2.9381 2.9381 3.2787 3.2787 4.1801 4.1801 5.7267 5.7267 5.8340 5.8340 7.1012 7.1012 7.6831 7.6831 8.4147 8.4147 9.1772 9.1772 11.8479 11.8479 12.2021 12.2021 15.4579 15.4579 16.5706 16.5706 k = 0.0389 0.0674 0.3523 ( 1618 PWs) bands (ev): -5.0651 -5.0651 -3.6766 -3.6766 2.9412 2.9412 3.2778 3.2778 4.1706 4.1706 5.7530 5.7530 5.8533 5.8533 7.0582 7.0582 7.7722 7.7722 8.4008 8.4008 9.1054 9.1054 11.9312 11.9312 12.2514 12.2514 15.3907 15.3907 16.6146 16.6146 k = 0.0333 0.0577 0.3523 ( 1618 PWs) bands (ev): -5.0802 -5.0802 -3.6777 -3.6777 2.9435 2.9435 3.2777 3.2777 4.1623 4.1623 5.7751 5.7751 5.8710 5.8710 7.0197 7.0197 7.8625 7.8625 8.3891 8.3891 9.0294 9.0294 12.0057 12.0057 12.2974 12.2974 15.3277 15.3277 16.6572 16.6572 k = 0.0278 0.0481 0.3523 ( 1618 PWs) bands (ev): -5.0930 -5.0930 -3.6786 -3.6786 2.9453 2.9453 3.2781 3.2781 4.1552 4.1552 5.7931 5.7931 5.8870 5.8870 6.9862 6.9862 7.9527 7.9527 8.3803 8.3803 8.9501 8.9501 12.0700 12.0700 12.3397 12.3397 15.2703 15.2703 16.6976 16.6976 k = 0.0222 0.0385 0.3523 ( 1618 PWs) bands (ev): -5.1035 -5.1035 -3.6793 -3.6793 2.9465 2.9465 3.2787 3.2787 4.1494 4.1494 5.8073 5.8073 5.9008 5.9008 6.9581 6.9581 8.0407 8.0407 8.3757 8.3757 8.8683 8.8683 12.1227 12.1227 12.3777 12.3777 15.2201 15.2201 16.7356 16.7356 k = 0.0167 0.0289 0.3523 ( 1622 PWs) bands (ev): -5.1117 -5.1117 -3.6799 -3.6799 2.9473 2.9473 3.2795 3.2795 4.1449 4.1449 5.8180 5.8180 5.9121 5.9121 6.9358 6.9358 8.1225 8.1225 8.3782 8.3782 8.7852 8.7852 12.1634 12.1634 12.4100 12.4100 15.1790 15.1790 16.7706 16.7706 k = 0.0111 0.0192 0.3523 ( 1622 PWs) bands (ev): -5.1176 -5.1176 -3.6804 -3.6804 2.9478 2.9478 3.2802 3.2802 4.1417 4.1417 5.8255 5.8255 5.9205 5.9205 6.9197 6.9197 8.1899 8.1899 8.3932 8.3932 8.7035 8.7035 12.1920 12.1920 12.4349 12.4349 15.1483 15.1483 16.8020 16.8020 k = 0.0056 0.0096 0.3523 ( 1620 PWs) bands (ev): -5.1211 -5.1211 -3.6806 -3.6806 2.9481 2.9481 3.2807 3.2807 4.1397 4.1397 5.8298 5.8298 5.9256 5.9256 6.9099 6.9099 8.2316 8.2316 8.4254 8.4254 8.6301 8.6301 12.2089 12.2089 12.4508 12.4508 15.1293 15.1293 16.8270 16.8270 k = 0.0000 0.0000 0.3523 ( 1616 PWs) bands (ev): -5.1223 -5.1223 -3.6807 -3.6807 2.9482 2.9482 3.2809 3.2809 4.1391 4.1391 5.8313 5.8313 5.9274 5.9274 6.9066 6.9066 8.2446 8.2446 8.4503 8.4503 8.5923 8.5923 12.2145 12.2145 12.4562 12.4562 15.1229 15.1229 16.8378 16.8378 k = 0.5000 0.2887 0.3523 ( 1628 PWs) bands (ev): -3.8249 -3.8249 -3.2087 -3.2087 2.0895 2.0895 3.5571 3.5571 4.1416 4.1416 4.7539 4.7539 6.1119 6.1119 6.6784 6.6784 7.0192 7.0192 7.2740 7.2740 8.3219 8.3219 11.2412 11.2412 11.9983 11.9983 14.7753 14.7753 15.0125 15.0125 k = 0.5000 0.2887 0.3413 ( 1624 PWs) bands (ev): -3.8247 -3.8247 -3.2092 -3.2092 2.0903 2.0903 3.5572 3.5572 4.1416 4.1416 4.7559 4.7559 6.1119 6.1119 6.6782 6.6782 7.0177 7.0177 7.2736 7.2736 8.3189 8.3189 11.2435 11.2435 11.9984 11.9984 14.7576 14.7576 15.0284 15.0284 k = 0.5000 0.2887 0.3303 ( 1624 PWs) bands (ev): -3.8240 -3.8240 -3.2108 -3.2108 2.0925 2.0925 3.5576 3.5576 4.1415 4.1415 4.7616 4.7616 6.1117 6.1117 6.6775 6.6775 7.0134 7.0134 7.2727 7.2727 8.3096 8.3096 11.2505 11.2505 11.9988 11.9988 14.7147 14.7147 15.0663 15.0663 k = 0.5000 0.2887 0.3193 ( 1616 PWs) bands (ev): -3.8229 -3.8229 -3.2133 -3.2133 2.0961 2.0961 3.5583 3.5583 4.1414 4.1414 4.7711 4.7711 6.1115 6.1115 6.6763 6.6763 7.0062 7.0062 7.2712 7.2712 8.2944 8.2944 11.2619 11.2619 11.9991 11.9991 14.6608 14.6608 15.1129 15.1129 k = 0.5000 0.2887 0.3083 ( 1618 PWs) bands (ev): -3.8214 -3.8214 -3.2169 -3.2169 2.1012 2.1012 3.5593 3.5593 4.1414 4.1414 4.7840 4.7840 6.1112 6.1112 6.6746 6.6746 6.9963 6.9963 7.2690 7.2690 8.2735 8.2735 11.2778 11.2778 11.9990 11.9990 14.6035 14.6035 15.1614 15.1614 k = 0.5000 0.2887 0.2972 ( 1618 PWs) bands (ev): -3.8194 -3.8194 -3.2214 -3.2214 2.1076 2.1076 3.5606 3.5606 4.1419 4.1419 4.8003 4.8003 6.1109 6.1109 6.6724 6.6724 6.9838 6.9838 7.2660 7.2660 8.2472 8.2472 11.2979 11.2979 11.9977 11.9977 14.5470 14.5470 15.2094 15.2094 k = 0.5000 0.2887 0.2862 ( 1618 PWs) bands (ev): -3.8169 -3.8169 -3.2269 -3.2269 2.1152 2.1152 3.5622 3.5622 4.1429 4.1429 4.8197 4.8197 6.1105 6.1105 6.6697 6.6697 6.9690 6.9690 7.2623 7.2623 8.2159 8.2159 11.3219 11.3219 11.9946 11.9946 14.4939 14.4939 15.2557 15.2557 k = 0.5000 0.2887 0.2752 ( 1626 PWs) bands (ev): -3.8141 -3.8141 -3.2333 -3.2333 2.1240 2.1240 3.5639 3.5639 4.1447 4.1447 4.8418 4.8418 6.1101 6.1101 6.6664 6.6664 6.9518 6.9518 7.2578 7.2578 8.1802 8.1802 11.3497 11.3497 11.9891 11.9891 14.4463 14.4463 15.3002 15.3002 k = 0.5000 0.2887 0.2642 ( 1624 PWs) bands (ev): -3.8108 -3.8108 -3.2406 -3.2406 2.1338 2.1338 3.5660 3.5660 4.1475 4.1475 4.8664 4.8664 6.1096 6.1096 6.6624 6.6624 6.9327 6.9327 7.2523 7.2523 8.1406 8.1406 11.3808 11.3808 11.9803 11.9803 14.4058 14.4058 15.3428 15.3428 k = 0.5000 0.2887 0.2532 ( 1620 PWs) bands (ev): -3.8070 -3.8070 -3.2488 -3.2488 2.1446 2.1446 3.5683 3.5683 4.1515 4.1515 4.8932 4.8932 6.1092 6.1092 6.6577 6.6577 6.9119 6.9119 7.2459 7.2459 8.0977 8.0977 11.4149 11.4149 11.9679 11.9679 14.3737 14.3737 15.3838 15.3838 k = 0.5000 0.2887 0.2422 ( 1612 PWs) bands (ev): -3.8028 -3.8028 -3.2577 -3.2577 2.1561 2.1561 3.5709 3.5709 4.1569 4.1569 4.9219 4.9219 6.1088 6.1088 6.6523 6.6523 6.8896 6.8896 7.2383 7.2383 8.0521 8.0521 11.4514 11.4514 11.9513 11.9513 14.3511 14.3511 15.4233 15.4233 k = 0.5000 0.2887 0.2312 ( 1616 PWs) bands (ev): -3.7982 -3.7982 -3.2673 -3.2673 2.1683 2.1683 3.5736 3.5736 4.1637 4.1637 4.9523 4.9523 6.1085 6.1085 6.6459 6.6459 6.8660 6.8660 7.2295 7.2295 8.0047 8.0047 11.4896 11.4896 11.9308 11.9308 14.3386 14.3386 15.4615 15.4615 k = 0.5000 0.2887 0.2202 ( 1616 PWs) bands (ev): -3.7932 -3.7932 -3.2776 -3.2776 2.1809 2.1809 3.5767 3.5767 4.1722 4.1722 4.9839 4.9839 6.1082 6.1082 6.6385 6.6385 6.8417 6.8417 7.2194 7.2194 7.9560 7.9560 11.5284 11.5284 11.9068 11.9068 14.3367 14.3367 15.4987 15.4987 k = 0.5000 0.2887 0.2092 ( 1620 PWs) bands (ev): -3.7877 -3.7877 -3.2885 -3.2885 2.1939 2.1939 3.5799 3.5799 4.1823 4.1823 5.0167 5.0167 6.1081 6.1081 6.6298 6.6298 6.8168 6.8168 7.2079 7.2079 7.9068 7.9068 11.5660 11.5660 11.8811 11.8811 14.3452 14.3452 15.5350 15.5350 k = 0.5000 0.2887 0.1982 ( 1624 PWs) bands (ev): -3.7819 -3.7819 -3.3000 -3.3000 2.2070 2.2070 3.5834 3.5834 4.1941 4.1941 5.0502 5.0502 6.1081 6.1081 6.6196 6.6196 6.7918 6.7918 7.1947 7.1947 7.8579 7.8579 11.5993 11.5993 11.8568 11.8568 14.3639 14.3639 15.5704 15.5704 k = 0.5000 0.2887 0.1872 ( 1624 PWs) bands (ev): -3.7756 -3.7756 -3.3120 -3.3120 2.2202 2.2202 3.5871 3.5871 4.2076 4.2076 5.0842 5.0842 6.1083 6.1083 6.6076 6.6076 6.7673 6.7673 7.1799 7.1799 7.8100 7.8100 11.6217 11.6217 11.8406 11.8406 14.3922 14.3922 15.6052 15.6052 k = 0.5000 0.2887 0.1761 ( 1626 PWs) bands (ev): -3.7690 -3.7690 -3.3243 -3.3243 2.2333 2.2333 3.5910 3.5910 4.2228 4.2228 5.1185 5.1185 6.1088 6.1088 6.5935 6.5935 6.7436 6.7436 7.1632 7.1632 7.7638 7.7638 11.6250 11.6250 11.8412 11.8412 14.4293 14.4293 15.6392 15.6392 k = 0.5000 0.2887 0.1651 ( 1620 PWs) bands (ev): -3.7620 -3.7620 -3.3370 -3.3370 2.2462 2.2462 3.5951 3.5951 4.2394 4.2394 5.1527 5.1527 6.1096 6.1096 6.5769 6.5769 6.7212 6.7212 7.1447 7.1447 7.7200 7.7200 11.6069 11.6069 11.8614 11.8614 14.4743 14.4743 15.6726 15.6726 k = 0.5000 0.2887 0.1541 ( 1626 PWs) bands (ev): -3.7546 -3.7546 -3.3500 -3.3500 2.2586 2.2586 3.5993 3.5993 4.2575 4.2575 5.1865 5.1865 6.1107 6.1107 6.5578 6.5578 6.7005 6.7005 7.1244 7.1244 7.6792 7.6792 11.5738 11.5738 11.8948 11.8948 14.5260 14.5260 15.7053 15.7053 k = 0.5000 0.2887 0.1431 ( 1622 PWs) bands (ev): -3.7470 -3.7470 -3.3631 -3.3631 2.2706 2.2706 3.6036 3.6036 4.2768 4.2768 5.2197 5.2197 6.1122 6.1122 6.5361 6.5361 6.6816 6.6816 7.1025 7.1025 7.6418 7.6418 11.5330 11.5330 11.9350 11.9350 14.5835 14.5835 15.7375 15.7375 k = 0.5000 0.2887 0.1321 ( 1618 PWs) bands (ev): -3.7390 -3.7390 -3.3764 -3.3764 2.2819 2.2819 3.6080 3.6080 4.2971 4.2971 5.2520 5.2520 6.1141 6.1141 6.5121 6.5121 6.6645 6.6645 7.0794 7.0794 7.6080 7.6080 11.4888 11.4888 11.9779 11.9779 14.6454 14.6454 15.7692 15.7692 k = 0.5000 0.2887 0.1211 ( 1626 PWs) bands (ev): -3.7309 -3.7309 -3.3897 -3.3897 2.2926 2.2926 3.6123 3.6123 4.3181 4.3181 5.2829 5.2829 6.1166 6.1166 6.4862 6.4862 6.6489 6.6489 7.0554 7.0554 7.5780 7.5780 11.4437 11.4437 12.0213 12.0213 14.7104 14.7104 15.8003 15.8003 k = 0.5000 0.2887 0.1101 ( 1626 PWs) bands (ev): -3.7225 -3.7225 -3.4028 -3.4028 2.3026 2.3026 3.6166 3.6166 4.3395 4.3395 5.3124 5.3124 6.1197 6.1197 6.4590 6.4590 6.6346 6.6346 7.0313 7.0313 7.5517 7.5517 11.3992 11.3992 12.0641 12.0641 14.7773 14.7773 15.8311 15.8311 k = 0.5000 0.2887 0.0991 ( 1626 PWs) bands (ev): -3.7140 -3.7140 -3.4158 -3.4158 2.3117 2.3117 3.6208 3.6208 4.3610 4.3610 5.3399 5.3399 6.1235 6.1235 6.4309 6.4309 6.6215 6.6215 7.0074 7.0074 7.5290 7.5290 11.3564 11.3564 12.1052 12.1052 14.8445 14.8445 15.8614 15.8614 k = 0.5000 0.2887 0.0881 ( 1630 PWs) bands (ev): -3.7055 -3.7055 -3.4285 -3.4285 2.3199 2.3199 3.6248 3.6248 4.3820 4.3820 5.3654 5.3654 6.1280 6.1280 6.4026 6.4026 6.6094 6.6094 6.9846 6.9846 7.5095 7.5095 11.3162 11.3162 12.1439 12.1439 14.9107 14.9107 15.8914 15.8914 k = 0.5000 0.2887 0.0771 ( 1626 PWs) bands (ev): -3.6971 -3.6971 -3.4406 -3.4406 2.3272 2.3272 3.6285 3.6285 4.4023 4.4023 5.3883 5.3883 6.1336 6.1336 6.3744 6.3744 6.5984 6.5984 6.9633 6.9633 7.4930 7.4930 11.2793 11.2793 12.1796 12.1796 14.9742 14.9742 15.9209 15.9209 k = 0.5000 0.2887 0.0661 ( 1622 PWs) bands (ev): -3.6889 -3.6889 -3.4521 -3.4521 2.3336 2.3336 3.6319 3.6319 4.4213 4.4213 5.4087 5.4087 6.1401 6.1401 6.3467 6.3467 6.5885 6.5885 6.9441 6.9441 7.4793 7.4793 11.2462 11.2462 12.2118 12.2118 15.0334 15.0334 15.9497 15.9497 k = 0.5000 0.2887 0.0550 ( 1622 PWs) bands (ev): -3.6811 -3.6811 -3.4626 -3.4626 2.3390 2.3390 3.6349 3.6349 4.4384 4.4384 5.4261 5.4261 6.1479 6.1479 6.3201 6.3201 6.5798 6.5798 6.9273 6.9273 7.4681 7.4681 11.2175 11.2175 12.2399 12.2399 15.0867 15.0867 15.9772 15.9772 k = 0.5000 0.2887 0.0440 ( 1618 PWs) bands (ev): -3.6741 -3.6741 -3.4720 -3.4720 2.3434 2.3434 3.6374 3.6374 4.4533 4.4533 5.4406 5.4406 6.1570 6.1570 6.2948 6.2948 6.5724 6.5724 6.9132 6.9132 7.4593 7.4593 11.1935 11.1935 12.2635 12.2635 15.1325 15.1325 16.0026 16.0026 k = 0.5000 0.2887 0.0330 ( 1610 PWs) bands (ev): -3.6681 -3.6681 -3.4799 -3.4799 2.3469 2.3469 3.6394 3.6394 4.4654 4.4654 5.4519 5.4519 6.1676 6.1676 6.2710 6.2710 6.5665 6.5665 6.9020 6.9020 7.4525 7.4525 11.1746 11.1746 12.2823 12.2823 15.1696 15.1696 16.0248 16.0248 k = 0.5000 0.2887 0.0220 ( 1606 PWs) bands (ev): -3.6634 -3.6634 -3.4859 -3.4859 2.3494 2.3494 3.6409 3.6409 4.4744 4.4744 5.4600 5.4600 6.1798 6.1798 6.2492 6.2492 6.5622 6.5622 6.8939 6.8939 7.4478 7.4478 11.1608 11.1608 12.2959 12.2959 15.1969 15.1969 16.0422 16.0422 k = 0.5000 0.2887 0.0110 ( 1606 PWs) bands (ev): -3.6604 -3.6604 -3.4897 -3.4897 2.3509 2.3509 3.6418 3.6418 4.4799 4.4799 5.4648 5.4648 6.1935 6.1935 6.2296 6.2296 6.5596 6.5596 6.8891 6.8891 7.4450 7.4450 11.1525 11.1525 12.3042 12.3042 15.2135 15.2135 16.0533 16.0533 k = 0.5000 0.2887-0.0000 ( 1610 PWs) bands (ev): -3.6594 -3.6594 -3.4910 -3.4910 2.3514 2.3514 3.6421 3.6421 4.4818 4.4818 5.4665 5.4665 6.2046 6.2046 6.2165 6.2165 6.5587 6.5587 6.8874 6.8874 7.4440 7.4440 11.1497 11.1497 12.3069 12.3069 15.2191 15.2191 16.0572 16.0572 k = 0.3333 0.5774-0.0000 ( 1635 PWs) bands (ev): -3.4740 -3.4740 -3.3989 -3.3989 3.0523 3.0523 3.3396 3.3396 3.6169 3.6169 4.8648 4.8648 5.3664 5.3664 6.2101 6.2101 6.9403 6.9403 8.1882 8.1882 8.4575 8.4575 10.3466 10.3466 10.5676 10.5676 14.5804 14.5804 18.0474 18.0474 k = 0.3333 0.5774 0.0110 ( 1629 PWs) bands (ev): -3.4740 -3.4740 -3.3988 -3.3988 3.0533 3.0533 3.3393 3.3393 3.6162 3.6162 4.8656 4.8656 5.3665 5.3665 6.2103 6.2103 6.9377 6.9377 8.1864 8.1864 8.4555 8.4555 10.3506 10.3506 10.5710 10.5710 14.5846 14.5846 18.0470 18.0470 k = 0.3333 0.5774 0.0220 ( 1617 PWs) bands (ev): -3.4739 -3.4739 -3.3987 -3.3987 3.0560 3.0560 3.3382 3.3382 3.6142 3.6142 4.8677 4.8677 5.3668 5.3668 6.2107 6.2107 6.9301 6.9301 8.1810 8.1810 8.4493 8.4493 10.3626 10.3626 10.5812 10.5812 14.5973 14.5973 18.0458 18.0458 k = 0.3333 0.5774 0.0330 ( 1617 PWs) bands (ev): -3.4736 -3.4736 -3.3986 -3.3986 3.0607 3.0607 3.3364 3.3364 3.6108 3.6108 4.8713 4.8713 5.3672 5.3672 6.2113 6.2113 6.9174 6.9174 8.1722 8.1722 8.4393 8.4393 10.3824 10.3824 10.5980 10.5980 14.6183 14.6183 18.0438 18.0438 k = 0.3333 0.5774 0.0440 ( 1617 PWs) bands (ev): -3.4733 -3.4733 -3.3983 -3.3983 3.0671 3.0671 3.3340 3.3340 3.6063 3.6063 4.8761 4.8761 5.3677 5.3677 6.2121 6.2121 6.8999 6.8999 8.1600 8.1600 8.4257 8.4257 10.4096 10.4096 10.6211 10.6211 14.6475 14.6475 18.0410 18.0410 k = 0.3333 0.5774 0.0550 ( 1623 PWs) bands (ev): -3.4729 -3.4729 -3.3980 -3.3980 3.0752 3.0752 3.3310 3.3310 3.6005 3.6005 4.8823 4.8823 5.3684 5.3684 6.2131 6.2131 6.8778 6.8778 8.1449 8.1449 8.4089 8.4089 10.4438 10.4438 10.6504 10.6504 14.6847 14.6847 18.0374 18.0374 k = 0.3333 0.5774 0.0661 ( 1617 PWs) bands (ev): -3.4725 -3.4725 -3.3977 -3.3977 3.0851 3.0851 3.3274 3.3274 3.5936 3.5936 4.8896 4.8896 5.3693 5.3693 6.2142 6.2142 6.8514 6.8514 8.1271 8.1271 8.3893 8.3893 10.4845 10.4845 10.6853 10.6853 14.7295 14.7295 18.0330 18.0330 k = 0.3333 0.5774 0.0771 ( 1617 PWs) bands (ev): -3.4719 -3.4719 -3.3973 -3.3973 3.0965 3.0965 3.3235 3.3235 3.5858 3.5858 4.8981 4.8981 5.3702 5.3702 6.2154 6.2154 6.8209 6.8209 8.1069 8.1069 8.3673 8.3673 10.5310 10.5310 10.7254 10.7254 14.7817 14.7817 18.0278 18.0278 k = 0.3333 0.5774 0.0881 ( 1620 PWs) bands (ev): -3.4713 -3.4713 -3.3968 -3.3968 3.1094 3.1094 3.3192 3.3192 3.5770 3.5770 4.9075 4.9075 5.3713 5.3713 6.2165 6.2165 6.7868 6.7868 8.0847 8.0847 8.3434 8.3434 10.5829 10.5829 10.7704 10.7704 14.8410 14.8410 18.0217 18.0217 k = 0.3333 0.5774 0.0991 ( 1623 PWs) bands (ev): -3.4706 -3.4706 -3.3963 -3.3963 3.1236 3.1236 3.3147 3.3147 3.5674 3.5674 4.9177 4.9177 5.3724 5.3724 6.2175 6.2175 6.7495 6.7495 8.0609 8.0609 8.3182 8.3182 10.6395 10.6395 10.8197 10.8197 14.9068 14.9068 18.0149 18.0149 k = 0.3333 0.5774 0.1101 ( 1623 PWs) bands (ev): -3.4699 -3.4699 -3.3958 -3.3958 3.1388 3.1388 3.3104 3.3104 3.5572 3.5572 4.9287 4.9287 5.3736 5.3736 6.2181 6.2181 6.7095 6.7095 8.0357 8.0357 8.2918 8.2918 10.7002 10.7002 10.8727 10.8727 14.9788 14.9788 18.0072 18.0072 k = 0.3333 0.5774 0.1211 ( 1623 PWs) bands (ev): -3.4691 -3.4691 -3.3952 -3.3952 3.1546 3.1546 3.3066 3.3066 3.5465 3.5465 4.9403 4.9403 5.3749 5.3749 6.2181 6.2181 6.6675 6.6675 8.0096 8.0096 8.2649 8.2649 10.7645 10.7645 10.9291 10.9291 15.0565 15.0565 17.9987 17.9987 k = 0.3333 0.5774 0.1321 ( 1629 PWs) bands (ev): -3.4683 -3.4683 -3.3946 -3.3946 3.1704 3.1704 3.3039 3.3039 3.5354 3.5354 4.9524 4.9524 5.3762 5.3762 6.2173 6.2173 6.6241 6.6241 7.9829 7.9829 8.2376 8.2376 10.8317 10.8317 10.9882 10.9882 15.1393 15.1393 17.9893 17.9893 k = 0.3333 0.5774 0.1431 ( 1623 PWs) bands (ev): -3.4674 -3.4674 -3.3940 -3.3940 3.1852 3.1852 3.3032 3.3032 3.5240 3.5240 4.9648 4.9648 5.3776 5.3776 6.2150 6.2150 6.5802 6.5802 7.9559 7.9559 8.2103 8.2103 10.9014 10.9014 11.0497 11.0497 15.2268 15.2268 17.9789 17.9789 k = 0.3333 0.5774 0.1541 ( 1623 PWs) bands (ev): -3.4665 -3.4665 -3.3933 -3.3933 3.1978 3.1978 3.3057 3.3057 3.5124 3.5124 4.9774 4.9774 5.3790 5.3790 6.2107 6.2107 6.5369 6.5369 7.9287 7.9287 8.1833 8.1833 10.9729 10.9729 11.1129 11.1129 15.3183 15.3183 17.9674 17.9674 k = 0.3333 0.5774 0.1651 ( 1623 PWs) bands (ev): -3.4656 -3.4656 -3.3926 -3.3926 3.2066 3.2066 3.3129 3.3129 3.5008 3.5008 4.9901 4.9901 5.3803 5.3803 6.2034 6.2034 6.4955 6.4955 7.9018 7.9018 8.1568 8.1568 11.0457 11.0457 11.1773 11.1773 15.4134 15.4134 17.9545 17.9545 k = 0.3333 0.5774 0.1761 ( 1623 PWs) bands (ev): -3.4647 -3.4647 -3.3919 -3.3919 3.2111 3.2111 3.3254 3.3254 3.4892 3.4892 5.0028 5.0028 5.3817 5.3817 6.1917 6.1917 6.4578 6.4578 7.8754 7.8754 8.1310 8.1310 11.1193 11.1193 11.2424 11.2424 15.5112 15.5112 17.9398 17.9398 k = 0.3333 0.5774 0.1872 ( 1629 PWs) bands (ev): -3.4638 -3.4638 -3.3913 -3.3913 3.2117 3.2117 3.3424 3.3424 3.4779 3.4779 5.0154 5.0154 5.3830 5.3830 6.1743 6.1743 6.4254 6.4254 7.8496 7.8496 8.1062 8.1062 11.1930 11.1930 11.3077 11.3077 15.6113 15.6113 17.9223 17.9223 k = 0.3333 0.5774 0.1982 ( 1635 PWs) bands (ev): -3.4629 -3.4629 -3.3906 -3.3906 3.2096 3.2096 3.3627 3.3627 3.4667 3.4667 5.0277 5.0277 5.3843 5.3843 6.1504 6.1504 6.3998 6.3998 7.8246 7.8246 8.0823 8.0823 11.2664 11.2664 11.3726 11.3726 15.7128 15.7128 17.8993 17.8993 k = 0.3333 0.5774 0.2092 ( 1635 PWs) bands (ev): -3.4620 -3.4620 -3.3899 -3.3899 3.2059 3.2059 3.3851 3.3851 3.4560 3.4560 5.0397 5.0397 5.3855 5.3855 6.1202 6.1202 6.3811 6.3811 7.8007 7.8007 8.0597 8.0597 11.3388 11.3388 11.4366 11.4366 15.8150 15.8150 17.8655 17.8655 k = 0.3333 0.5774 0.2202 ( 1635 PWs) bands (ev): -3.4611 -3.4611 -3.3893 -3.3893 3.2012 3.2012 3.4086 3.4086 3.4457 3.4457 5.0511 5.0511 5.3867 5.3867 6.0849 6.0849 6.3683 6.3683 7.7779 7.7779 8.0383 8.0383 11.4096 11.4096 11.4991 11.4991 15.9172 15.9172 17.8142 17.8142 k = 0.3333 0.5774 0.2312 ( 1629 PWs) bands (ev): -3.4602 -3.4602 -3.3887 -3.3887 3.1962 3.1962 3.4327 3.4327 3.4359 3.4359 5.0621 5.0621 5.3878 5.3878 6.0466 6.0466 6.3600 6.3600 7.7565 7.7565 8.0184 8.0184 11.4782 11.4782 11.5596 11.5596 16.0185 16.0185 17.7483 17.7483 k = 0.3333 0.5774 0.2422 ( 1629 PWs) bands (ev): -3.4595 -3.4595 -3.3881 -3.3881 3.1910 3.1910 3.4268 3.4268 3.4567 3.4567 5.0724 5.0724 5.3888 5.3888 6.0070 6.0070 6.3549 6.3549 7.7365 7.7365 8.0000 8.0000 11.5440 11.5440 11.6175 11.6175 16.1179 16.1179 17.6768 17.6768 k = 0.3333 0.5774 0.2532 ( 1629 PWs) bands (ev): -3.4587 -3.4587 -3.3875 -3.3875 3.1859 3.1859 3.4183 3.4183 3.4802 3.4802 5.0820 5.0820 5.3897 5.3897 5.9676 5.9676 6.3520 6.3520 7.7181 7.7181 7.9831 7.9831 11.6063 11.6063 11.6721 11.6721 16.2143 16.2143 17.6055 17.6055 k = 0.3333 0.5774 0.2642 ( 1629 PWs) bands (ev): -3.4580 -3.4580 -3.3870 -3.3870 3.1810 3.1810 3.4105 3.4105 3.5027 3.5027 5.0908 5.0908 5.3906 5.3906 5.9296 5.9296 6.3504 6.3504 7.7014 7.7014 7.9678 7.9678 11.6644 11.6644 11.7230 11.7230 16.3068 16.3068 17.5371 17.5371 k = 0.3333 0.5774 0.2752 ( 1623 PWs) bands (ev): -3.4574 -3.4574 -3.3866 -3.3866 3.1766 3.1766 3.4036 3.4036 3.5238 3.5238 5.0987 5.0987 5.3914 5.3914 5.8939 5.8939 6.3498 6.3498 7.6864 7.6864 7.9543 7.9543 11.7177 11.7177 11.7696 11.7696 16.3940 16.3940 17.4736 17.4736 k = 0.3333 0.5774 0.2862 ( 1626 PWs) bands (ev): -3.4568 -3.4568 -3.3862 -3.3862 3.1725 3.1725 3.3974 3.3974 3.5431 3.5431 5.1057 5.1057 5.3921 5.3921 5.8614 5.8614 6.3497 6.3497 7.6733 7.6733 7.9424 7.9424 11.7655 11.7655 11.8112 11.8112 16.4747 16.4747 17.4161 17.4161 k = 0.3333 0.5774 0.2972 ( 1611 PWs) bands (ev): -3.4564 -3.4564 -3.3858 -3.3858 3.1690 3.1690 3.3922 3.3922 3.5603 3.5603 5.1117 5.1117 5.3927 5.3927 5.8327 5.8327 6.3499 6.3499 7.6621 7.6621 7.9323 7.9323 11.8072 11.8072 11.8474 11.8474 16.5472 16.5472 17.3655 17.3655 k = 0.3333 0.5774 0.3083 ( 1611 PWs) bands (ev): -3.4560 -3.4560 -3.3855 -3.3855 3.1660 3.1660 3.3878 3.3878 3.5749 3.5749 5.1167 5.1167 5.3931 5.3931 5.8084 5.8084 6.3503 6.3503 7.6528 7.6528 7.9240 7.9240 11.8422 11.8422 11.8778 11.8778 16.6100 16.6100 17.3229 17.3229 k = 0.3333 0.5774 0.3193 ( 1611 PWs) bands (ev): -3.4556 -3.4556 -3.3853 -3.3853 3.1637 3.1637 3.3844 3.3844 3.5867 3.5867 5.1206 5.1206 5.3935 5.3935 5.7890 5.7890 6.3506 6.3506 7.6456 7.6456 7.9176 7.9176 11.8700 11.8700 11.9018 11.9018 16.6615 16.6615 17.2888 17.2888 k = 0.3333 0.5774 0.3303 ( 1608 PWs) bands (ev): -3.4554 -3.4554 -3.3851 -3.3851 3.1620 3.1620 3.3819 3.3819 3.5953 3.5953 5.1234 5.1234 5.3938 5.3938 5.7748 5.7748 6.3510 6.3510 7.6404 7.6404 7.9129 7.9129 11.8902 11.8902 11.9193 11.9193 16.6998 16.6998 17.2639 17.2639 k = 0.3333 0.5774 0.3413 ( 1608 PWs) bands (ev): -3.4553 -3.4553 -3.3850 -3.3850 3.1609 3.1609 3.3805 3.3805 3.6005 3.6005 5.1251 5.1251 5.3940 5.3940 5.7662 5.7662 6.3512 6.3512 7.6372 7.6372 7.9101 7.9101 11.9024 11.9024 11.9298 11.9298 16.7235 16.7235 17.2487 17.2487 k = 0.3333 0.5774 0.3523 ( 1602 PWs) bands (ev): -3.4552 -3.4552 -3.3850 -3.3850 3.1606 3.1606 3.3800 3.3800 3.6023 3.6023 5.1257 5.1257 5.3940 5.3940 5.7633 5.7633 6.3513 6.3513 7.6362 7.6362 7.9092 7.9092 11.9065 11.9065 11.9334 11.9334 16.7315 16.7315 17.2436 17.2436 Writing output data file PtS2.save init_run : 0.21s CPU 0.37s WALL ( 1 calls) electrons : 75.48s CPU 77.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 75.48s CPU 77.63s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 389 calls) cegterg : 70.68s CPU 72.10s WALL ( 627 calls) Called by sum_band: Called by *egterg: h_psi : 35.46s CPU 36.60s WALL ( 10233 calls) s_psi : 2.21s CPU 2.17s WALL ( 10233 calls) g_psi : 0.10s CPU 0.09s WALL ( 9217 calls) cdiaghg : 30.98s CPU 31.33s WALL ( 9606 calls) cegterg:over : 1.93s CPU 2.05s WALL ( 9217 calls) cegterg:upda : 1.48s CPU 1.44s WALL ( 9217 calls) cegterg:last : 0.76s CPU 0.81s WALL ( 1725 calls) cdiaghg:chol : 1.64s CPU 1.58s WALL ( 9606 calls) cdiaghg:inve : 0.68s CPU 0.67s WALL ( 9606 calls) cdiaghg:para : 1.87s CPU 1.91s WALL ( 19212 calls) Called by h_psi: h_psi:vloc : 30.58s CPU 31.52s WALL ( 10233 calls) h_psi:vnl : 4.82s CPU 5.04s WALL ( 10233 calls) add_vuspsi : 2.66s CPU 2.78s WALL ( 10233 calls) General routines calbec : 2.14s CPU 2.23s WALL ( 10233 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 28.51s CPU 29.40s WALL ( 623608 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.55s WALL ( 778 calls) Parallel routines fft_scatter : 12.58s CPU 12.99s WALL ( 623631 calls) PWSCF : 1m24.19s CPU 1m39.96s WALL This run was terminated on: 21: 9:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=