Program PWSCF v.5.1.1 starts on 31Jul2015 at 7:22:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./PI3.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 38 10 1496 1384 204 Max 41 39 11 1501 1406 211 Sum 1945 1843 517 71875 66985 9989 bravais-lattice index = 14 lattice parameter (alat) = 13.4794 a.u. unit-cell volume = 2204.5714 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.479415 celldm(2)= 1.000000 celldm(3)= 1.039394 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 1.039394 ) 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 0.962099 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5196972 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5196972 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5196972 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 the symmetry operations in each class: E 1 C2 2 C6 3 C6^5 4 C3 5 C3^2 6 -E -1 -C2 -2 -C6 -3 -C6^5 -4 -C3 -5 -C3^2 -6 Cartesian axes number of k points= 217 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 2) = ( 0.0192308 0.0111029 -0.0000000), wk = 0.0046083 k( 3) = ( 0.0384615 0.0222058 -0.0000000), wk = 0.0046083 k( 4) = ( 0.0576923 0.0333087 -0.0000000), wk = 0.0046083 k( 5) = ( 0.0769231 0.0444116 -0.0000000), wk = 0.0046083 k( 6) = ( 0.0961538 0.0555145 -0.0000000), wk = 0.0046083 k( 7) = ( 0.1153846 0.0666173 -0.0000000), wk = 0.0046083 k( 8) = ( 0.1346154 0.0777202 -0.0000000), wk = 0.0046083 k( 9) = ( 0.1538461 0.0888231 -0.0000000), wk = 0.0046083 k( 10) = ( 0.1730769 0.0999260 -0.0000000), wk = 0.0046083 k( 11) = ( 0.1923077 0.1110289 -0.0000000), wk = 0.0046083 k( 12) = ( 0.2115385 0.1221318 -0.0000000), wk = 0.0046083 k( 13) = ( 0.2307692 0.1332347 -0.0000000), wk = 0.0046083 k( 14) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0046083 k( 15) = ( 0.2692308 0.1554405 -0.0000000), wk = 0.0046083 k( 16) = ( 0.2884615 0.1665433 -0.0000000), wk = 0.0046083 k( 17) = ( 0.3076923 0.1776462 -0.0000000), wk = 0.0046083 k( 18) = ( 0.3269231 0.1887491 -0.0000000), wk = 0.0046083 k( 19) = ( 0.3461538 0.1998520 -0.0000000), wk = 0.0046083 k( 20) = ( 0.3653846 0.2109549 -0.0000000), wk = 0.0046083 k( 21) = ( 0.3846154 0.2220578 -0.0000000), wk = 0.0046083 k( 22) = ( 0.4038462 0.2331607 -0.0000000), wk = 0.0046083 k( 23) = ( 0.4230769 0.2442636 -0.0000000), wk = 0.0046083 k( 24) = ( 0.4423077 0.2553665 -0.0000000), wk = 0.0046083 k( 25) = ( 0.4615385 0.2664694 -0.0000000), wk = 0.0046083 k( 26) = ( 0.4807692 0.2775722 -0.0000000), wk = 0.0046083 k( 27) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0046083 k( 28) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0046083 k( 29) = ( 0.4888889 0.3079201 -0.0000000), wk = 0.0046083 k( 30) = ( 0.4777778 0.3271651 -0.0000000), wk = 0.0046083 k( 31) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0046083 k( 32) = ( 0.4555556 0.3656552 -0.0000000), wk = 0.0046083 k( 33) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0046083 k( 34) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0046083 k( 35) = ( 0.4222222 0.4233902 -0.0000000), wk = 0.0046083 k( 36) = ( 0.4111111 0.4426352 -0.0000000), wk = 0.0046083 k( 37) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0046083 k( 38) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0046083 k( 39) = ( 0.3777778 0.5003702 -0.0000000), wk = 0.0046083 k( 40) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0046083 k( 41) = ( 0.3555556 0.5388603 -0.0000000), wk = 0.0046083 k( 42) = ( 0.3444444 0.5581053 -0.0000000), wk = 0.0046083 k( 43) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046083 k( 44) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046083 k( 45) = ( 0.3222222 0.5581053 -0.0000000), wk = 0.0046083 k( 46) = ( 0.3111111 0.5388602 -0.0000000), wk = 0.0046083 k( 47) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0046083 k( 48) = ( 0.2888889 0.5003702 -0.0000000), wk = 0.0046083 k( 49) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0046083 k( 50) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0046083 k( 51) = ( 0.2555556 0.4426352 -0.0000000), wk = 0.0046083 k( 52) = ( 0.2444444 0.4233902 -0.0000000), wk = 0.0046083 k( 53) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0046083 k( 54) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0046083 k( 55) = ( 0.2111111 0.3656552 -0.0000000), wk = 0.0046083 k( 56) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0046083 k( 57) = ( 0.1888889 0.3271652 -0.0000000), wk = 0.0046083 k( 58) = ( 0.1777778 0.3079201 -0.0000000), wk = 0.0046083 k( 59) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0046083 k( 60) = ( 0.1555556 0.2694301 -0.0000000), wk = 0.0046083 k( 61) = ( 0.1444444 0.2501851 -0.0000000), wk = 0.0046083 k( 62) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0046083 k( 63) = ( 0.1222222 0.2116951 -0.0000000), wk = 0.0046083 k( 64) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0046083 k( 65) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0046083 k( 66) = ( 0.0888889 0.1539601 -0.0000000), wk = 0.0046083 k( 67) = ( 0.0777778 0.1347151 -0.0000000), wk = 0.0046083 k( 68) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0046083 k( 69) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0046083 k( 70) = ( 0.0444444 0.0769800 -0.0000000), wk = 0.0046083 k( 71) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0046083 k( 72) = ( 0.0222222 0.0384900 -0.0000000), wk = 0.0046083 k( 73) = ( 0.0111111 0.0192450 -0.0000000), wk = 0.0046083 k( 74) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 75) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 76) = ( 0.0000000 0.0000000 0.0218659), wk = 0.0046083 k( 77) = ( 0.0000000 0.0000000 0.0437318), wk = 0.0046083 k( 78) = ( 0.0000000 0.0000000 0.0655976), wk = 0.0046083 k( 79) = ( 0.0000000 0.0000000 0.0874635), wk = 0.0046083 k( 80) = ( 0.0000000 0.0000000 0.1093294), wk = 0.0046083 k( 81) = ( 0.0000000 0.0000000 0.1311953), wk = 0.0046083 k( 82) = ( 0.0000000 0.0000000 0.1530612), wk = 0.0046083 k( 83) = ( 0.0000000 0.0000000 0.1749270), wk = 0.0046083 k( 84) = ( 0.0000000 0.0000000 0.1967929), wk = 0.0046083 k( 85) = ( 0.0000000 0.0000000 0.2186588), wk = 0.0046083 k( 86) = ( 0.0000000 0.0000000 0.2405247), wk = 0.0046083 k( 87) = ( 0.0000000 0.0000000 0.2623906), wk = 0.0046083 k( 88) = ( 0.0000000 0.0000000 0.2842564), wk = 0.0046083 k( 89) = ( 0.0000000 0.0000000 0.3061223), wk = 0.0046083 k( 90) = ( 0.0000000 0.0000000 0.3279882), wk = 0.0046083 k( 91) = ( 0.0000000 0.0000000 0.3498541), wk = 0.0046083 k( 92) = ( 0.0000000 0.0000000 0.3717200), wk = 0.0046083 k( 93) = ( 0.0000000 0.0000000 0.3935858), wk = 0.0046083 k( 94) = ( 0.0000000 0.0000000 0.4154517), wk = 0.0046083 k( 95) = ( 0.0000000 0.0000000 0.4373176), wk = 0.0046083 k( 96) = ( 0.0000000 0.0000000 0.4591835), wk = 0.0046083 k( 97) = ( 0.0000000 0.0000000 0.4810494), wk = 0.0046083 k( 98) = ( 0.0000000 0.0000000 0.4810494), wk = 0.0046083 k( 99) = ( 0.0192308 0.0111029 0.4810494), wk = 0.0046083 k( 100) = ( 0.0384615 0.0222058 0.4810494), wk = 0.0046083 k( 101) = ( 0.0576923 0.0333087 0.4810494), wk = 0.0046083 k( 102) = ( 0.0769231 0.0444116 0.4810494), wk = 0.0046083 k( 103) = ( 0.0961538 0.0555145 0.4810494), wk = 0.0046083 k( 104) = ( 0.1153846 0.0666173 0.4810494), wk = 0.0046083 k( 105) = ( 0.1346154 0.0777202 0.4810494), wk = 0.0046083 k( 106) = ( 0.1538461 0.0888231 0.4810494), wk = 0.0046083 k( 107) = ( 0.1730769 0.0999260 0.4810494), wk = 0.0046083 k( 108) = ( 0.1923077 0.1110289 0.4810494), wk = 0.0046083 k( 109) = ( 0.2115385 0.1221318 0.4810494), wk = 0.0046083 k( 110) = ( 0.2307692 0.1332347 0.4810494), wk = 0.0046083 k( 111) = ( 0.2500000 0.1443376 0.4810494), wk = 0.0046083 k( 112) = ( 0.2692308 0.1554405 0.4810494), wk = 0.0046083 k( 113) = ( 0.2884615 0.1665433 0.4810494), wk = 0.0046083 k( 114) = ( 0.3076923 0.1776462 0.4810494), wk = 0.0046083 k( 115) = ( 0.3269231 0.1887491 0.4810494), wk = 0.0046083 k( 116) = ( 0.3461538 0.1998520 0.4810494), wk = 0.0046083 k( 117) = ( 0.3653846 0.2109549 0.4810494), wk = 0.0046083 k( 118) = ( 0.3846154 0.2220578 0.4810494), wk = 0.0046083 k( 119) = ( 0.4038462 0.2331607 0.4810494), wk = 0.0046083 k( 120) = ( 0.4230769 0.2442636 0.4810494), wk = 0.0046083 k( 121) = ( 0.4423077 0.2553665 0.4810494), wk = 0.0046083 k( 122) = ( 0.4615385 0.2664694 0.4810494), wk = 0.0046083 k( 123) = ( 0.4807692 0.2775722 0.4810494), wk = 0.0046083 k( 124) = ( 0.5000000 0.2886751 0.4810494), wk = 0.0046083 k( 125) = ( 0.5000000 0.2886751 0.4810494), wk = 0.0046083 k( 126) = ( 0.4888889 0.3079201 0.4810494), wk = 0.0046083 k( 127) = ( 0.4777778 0.3271651 0.4810494), wk = 0.0046083 k( 128) = ( 0.4666667 0.3464102 0.4810494), wk = 0.0046083 k( 129) = ( 0.4555556 0.3656552 0.4810494), wk = 0.0046083 k( 130) = ( 0.4444444 0.3849002 0.4810494), wk = 0.0046083 k( 131) = ( 0.4333333 0.4041452 0.4810494), wk = 0.0046083 k( 132) = ( 0.4222222 0.4233902 0.4810494), wk = 0.0046083 k( 133) = ( 0.4111111 0.4426352 0.4810494), wk = 0.0046083 k( 134) = ( 0.4000000 0.4618802 0.4810494), wk = 0.0046083 k( 135) = ( 0.3888889 0.4811252 0.4810494), wk = 0.0046083 k( 136) = ( 0.3777778 0.5003702 0.4810494), wk = 0.0046083 k( 137) = ( 0.3666667 0.5196152 0.4810494), wk = 0.0046083 k( 138) = ( 0.3555556 0.5388603 0.4810494), wk = 0.0046083 k( 139) = ( 0.3444444 0.5581053 0.4810494), wk = 0.0046083 k( 140) = ( 0.3333333 0.5773503 0.4810494), wk = 0.0046083 k( 141) = ( 0.3333333 0.5773503 0.4810494), wk = 0.0046083 k( 142) = ( 0.3222222 0.5581053 0.4810494), wk = 0.0046083 k( 143) = ( 0.3111111 0.5388602 0.4810494), wk = 0.0046083 k( 144) = ( 0.3000000 0.5196152 0.4810494), wk = 0.0046083 k( 145) = ( 0.2888889 0.5003702 0.4810494), wk = 0.0046083 k( 146) = ( 0.2777778 0.4811252 0.4810494), wk = 0.0046083 k( 147) = ( 0.2666667 0.4618802 0.4810494), wk = 0.0046083 k( 148) = ( 0.2555556 0.4426352 0.4810494), wk = 0.0046083 k( 149) = ( 0.2444444 0.4233902 0.4810494), wk = 0.0046083 k( 150) = ( 0.2333333 0.4041452 0.4810494), wk = 0.0046083 k( 151) = ( 0.2222222 0.3849002 0.4810494), wk = 0.0046083 k( 152) = ( 0.2111111 0.3656552 0.4810494), wk = 0.0046083 k( 153) = ( 0.2000000 0.3464102 0.4810494), wk = 0.0046083 k( 154) = ( 0.1888889 0.3271652 0.4810494), wk = 0.0046083 k( 155) = ( 0.1777778 0.3079201 0.4810494), wk = 0.0046083 k( 156) = ( 0.1666667 0.2886751 0.4810494), wk = 0.0046083 k( 157) = ( 0.1555556 0.2694301 0.4810494), wk = 0.0046083 k( 158) = ( 0.1444444 0.2501851 0.4810494), wk = 0.0046083 k( 159) = ( 0.1333333 0.2309401 0.4810494), wk = 0.0046083 k( 160) = ( 0.1222222 0.2116951 0.4810494), wk = 0.0046083 k( 161) = ( 0.1111111 0.1924501 0.4810494), wk = 0.0046083 k( 162) = ( 0.1000000 0.1732051 0.4810494), wk = 0.0046083 k( 163) = ( 0.0888889 0.1539601 0.4810494), wk = 0.0046083 k( 164) = ( 0.0777778 0.1347151 0.4810494), wk = 0.0046083 k( 165) = ( 0.0666667 0.1154701 0.4810494), wk = 0.0046083 k( 166) = ( 0.0555556 0.0962251 0.4810494), wk = 0.0046083 k( 167) = ( 0.0444444 0.0769800 0.4810494), wk = 0.0046083 k( 168) = ( 0.0333333 0.0577350 0.4810494), wk = 0.0046083 k( 169) = ( 0.0222222 0.0384900 0.4810494), wk = 0.0046083 k( 170) = ( 0.0111111 0.0192450 0.4810494), wk = 0.0046083 k( 171) = ( 0.0000000 0.0000000 0.4810494), wk = 0.0046083 k( 172) = ( 0.5000000 0.2886751 0.4810494), wk = 0.0046083 k( 173) = ( 0.5000000 0.2886751 0.4591835), wk = 0.0046083 k( 174) = ( 0.5000000 0.2886751 0.4373176), wk = 0.0046083 k( 175) = ( 0.5000000 0.2886751 0.4154517), wk = 0.0046083 k( 176) = ( 0.5000000 0.2886751 0.3935858), wk = 0.0046083 k( 177) = ( 0.5000000 0.2886751 0.3717200), wk = 0.0046083 k( 178) = ( 0.5000000 0.2886751 0.3498541), wk = 0.0046083 k( 179) = ( 0.5000000 0.2886751 0.3279882), wk = 0.0046083 k( 180) = ( 0.5000000 0.2886751 0.3061223), wk = 0.0046083 k( 181) = ( 0.5000000 0.2886751 0.2842564), wk = 0.0046083 k( 182) = ( 0.5000000 0.2886751 0.2623906), wk = 0.0046083 k( 183) = ( 0.5000000 0.2886751 0.2405247), wk = 0.0046083 k( 184) = ( 0.5000000 0.2886751 0.2186588), wk = 0.0046083 k( 185) = ( 0.5000000 0.2886751 0.1967929), wk = 0.0046083 k( 186) = ( 0.5000000 0.2886751 0.1749270), wk = 0.0046083 k( 187) = ( 0.5000000 0.2886751 0.1530612), wk = 0.0046083 k( 188) = ( 0.5000000 0.2886751 0.1311953), wk = 0.0046083 k( 189) = ( 0.5000000 0.2886751 0.1093294), wk = 0.0046083 k( 190) = ( 0.5000000 0.2886751 0.0874635), wk = 0.0046083 k( 191) = ( 0.5000000 0.2886751 0.0655976), wk = 0.0046083 k( 192) = ( 0.5000000 0.2886751 0.0437318), wk = 0.0046083 k( 193) = ( 0.5000000 0.2886751 0.0218659), wk = 0.0046083 k( 194) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0046083 k( 195) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046083 k( 196) = ( 0.3333333 0.5773503 0.0218659), wk = 0.0046083 k( 197) = ( 0.3333333 0.5773503 0.0437318), wk = 0.0046083 k( 198) = ( 0.3333333 0.5773503 0.0655976), wk = 0.0046083 k( 199) = ( 0.3333333 0.5773503 0.0874635), wk = 0.0046083 k( 200) = ( 0.3333333 0.5773503 0.1093294), wk = 0.0046083 k( 201) = ( 0.3333333 0.5773503 0.1311953), wk = 0.0046083 k( 202) = ( 0.3333333 0.5773503 0.1530612), wk = 0.0046083 k( 203) = ( 0.3333333 0.5773503 0.1749270), wk = 0.0046083 k( 204) = ( 0.3333333 0.5773503 0.1967929), wk = 0.0046083 k( 205) = ( 0.3333333 0.5773503 0.2186588), wk = 0.0046083 k( 206) = ( 0.3333333 0.5773503 0.2405247), wk = 0.0046083 k( 207) = ( 0.3333333 0.5773503 0.2623906), wk = 0.0046083 k( 208) = ( 0.3333333 0.5773503 0.2842564), wk = 0.0046083 k( 209) = ( 0.3333333 0.5773503 0.3061223), wk = 0.0046083 k( 210) = ( 0.3333333 0.5773503 0.3279882), wk = 0.0046083 k( 211) = ( 0.3333333 0.5773503 0.3498541), wk = 0.0046083 k( 212) = ( 0.3333333 0.5773503 0.3717200), wk = 0.0046083 k( 213) = ( 0.3333333 0.5773503 0.3935858), wk = 0.0046083 k( 214) = ( 0.3333333 0.5773503 0.4154517), wk = 0.0046083 k( 215) = ( 0.3333333 0.5773503 0.4373176), wk = 0.0046083 k( 216) = ( 0.3333333 0.5773503 0.4591835), wk = 0.0046083 k( 217) = ( 0.3333333 0.5773503 0.4810494), wk = 0.0046083 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 2) = ( 0.0192308 0.0000000 0.0000000), wk = 0.0046083 k( 3) = ( 0.0384615 0.0000000 0.0000000), wk = 0.0046083 k( 4) = ( 0.0576923 0.0000000 0.0000000), wk = 0.0046083 k( 5) = ( 0.0769231 0.0000000 0.0000000), wk = 0.0046083 k( 6) = ( 0.0961538 0.0000000 0.0000000), wk = 0.0046083 k( 7) = ( 0.1153846 0.0000000 0.0000000), wk = 0.0046083 k( 8) = ( 0.1346154 0.0000000 -0.0000000), wk = 0.0046083 k( 9) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0046083 k( 10) = ( 0.1730769 0.0000000 0.0000000), wk = 0.0046083 k( 11) = ( 0.1923077 0.0000000 0.0000000), wk = 0.0046083 k( 12) = ( 0.2115385 0.0000000 0.0000000), wk = 0.0046083 k( 13) = ( 0.2307692 -0.0000000 0.0000000), wk = 0.0046083 k( 14) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0046083 k( 15) = ( 0.2692308 0.0000000 0.0000000), wk = 0.0046083 k( 16) = ( 0.2884615 0.0000000 0.0000000), wk = 0.0046083 k( 17) = ( 0.3076923 0.0000000 0.0000000), wk = 0.0046083 k( 18) = ( 0.3269231 -0.0000000 0.0000000), wk = 0.0046083 k( 19) = ( 0.3461538 -0.0000000 0.0000000), wk = 0.0046083 k( 20) = ( 0.3653846 -0.0000000 0.0000000), wk = 0.0046083 k( 21) = ( 0.3846154 0.0000000 0.0000000), wk = 0.0046083 k( 22) = ( 0.4038462 0.0000000 0.0000000), wk = 0.0046083 k( 23) = ( 0.4230769 0.0000000 0.0000000), wk = 0.0046083 k( 24) = ( 0.4423077 -0.0000000 0.0000000), wk = 0.0046083 k( 25) = ( 0.4615385 -0.0000000 0.0000000), wk = 0.0046083 k( 26) = ( 0.4807692 -0.0000000 0.0000000), wk = 0.0046083 k( 27) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0046083 k( 28) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0046083 k( 29) = ( 0.4888889 0.0222222 0.0000000), wk = 0.0046083 k( 30) = ( 0.4777778 0.0444444 0.0000000), wk = 0.0046083 k( 31) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0046083 k( 32) = ( 0.4555556 0.0888889 0.0000000), wk = 0.0046083 k( 33) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0046083 k( 34) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0046083 k( 35) = ( 0.4222222 0.1555556 -0.0000000), wk = 0.0046083 k( 36) = ( 0.4111111 0.1777778 0.0000000), wk = 0.0046083 k( 37) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0046083 k( 38) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0046083 k( 39) = ( 0.3777778 0.2444444 0.0000000), wk = 0.0046083 k( 40) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0046083 k( 41) = ( 0.3555556 0.2888889 0.0000000), wk = 0.0046083 k( 42) = ( 0.3444444 0.3111111 0.0000000), wk = 0.0046083 k( 43) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046083 k( 44) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046083 k( 45) = ( 0.3222222 0.3222222 0.0000000), wk = 0.0046083 k( 46) = ( 0.3111111 0.3111111 0.0000000), wk = 0.0046083 k( 47) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0046083 k( 48) = ( 0.2888889 0.2888889 0.0000000), wk = 0.0046083 k( 49) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0046083 k( 50) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0046083 k( 51) = ( 0.2555556 0.2555556 0.0000000), wk = 0.0046083 k( 52) = ( 0.2444444 0.2444444 0.0000000), wk = 0.0046083 k( 53) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0046083 k( 54) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0046083 k( 55) = ( 0.2111111 0.2111111 0.0000000), wk = 0.0046083 k( 56) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0046083 k( 57) = ( 0.1888889 0.1888889 -0.0000000), wk = 0.0046083 k( 58) = ( 0.1777778 0.1777778 0.0000000), wk = 0.0046083 k( 59) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0046083 k( 60) = ( 0.1555556 0.1555556 0.0000000), wk = 0.0046083 k( 61) = ( 0.1444444 0.1444444 0.0000000), wk = 0.0046083 k( 62) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0046083 k( 63) = ( 0.1222222 0.1222222 0.0000000), wk = 0.0046083 k( 64) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0046083 k( 65) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0046083 k( 66) = ( 0.0888889 0.0888889 0.0000000), wk = 0.0046083 k( 67) = ( 0.0777778 0.0777778 0.0000000), wk = 0.0046083 k( 68) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0046083 k( 69) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0046083 k( 70) = ( 0.0444444 0.0444444 0.0000000), wk = 0.0046083 k( 71) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0046083 k( 72) = ( 0.0222222 0.0222222 0.0000000), wk = 0.0046083 k( 73) = ( 0.0111111 0.0111111 0.0000000), wk = 0.0046083 k( 74) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 75) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 76) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0046083 k( 77) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0046083 k( 78) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0046083 k( 79) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0046083 k( 80) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0046083 k( 81) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0046083 k( 82) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0046083 k( 83) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0046083 k( 84) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0046083 k( 85) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0046083 k( 86) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0046083 k( 87) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0046083 k( 88) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0046083 k( 89) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0046083 k( 90) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0046083 k( 91) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0046083 k( 92) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0046083 k( 93) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0046083 k( 94) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0046083 k( 95) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0046083 k( 96) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0046083 k( 97) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0046083 k( 98) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0046083 k( 99) = ( 0.0192308 0.0000000 0.5000000), wk = 0.0046083 k( 100) = ( 0.0384615 0.0000000 0.5000000), wk = 0.0046083 k( 101) = ( 0.0576923 0.0000000 0.5000000), wk = 0.0046083 k( 102) = ( 0.0769231 0.0000000 0.5000000), wk = 0.0046083 k( 103) = ( 0.0961538 0.0000000 0.5000000), wk = 0.0046083 k( 104) = ( 0.1153846 0.0000000 0.5000000), wk = 0.0046083 k( 105) = ( 0.1346154 0.0000000 0.5000000), wk = 0.0046083 k( 106) = ( 0.1538461 0.0000000 0.5000000), wk = 0.0046083 k( 107) = ( 0.1730769 0.0000000 0.5000000), wk = 0.0046083 k( 108) = ( 0.1923077 0.0000000 0.5000000), wk = 0.0046083 k( 109) = ( 0.2115385 0.0000000 0.5000000), wk = 0.0046083 k( 110) = ( 0.2307692 -0.0000000 0.5000000), wk = 0.0046083 k( 111) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0046083 k( 112) = ( 0.2692308 0.0000000 0.5000000), wk = 0.0046083 k( 113) = ( 0.2884615 0.0000000 0.5000000), wk = 0.0046083 k( 114) = ( 0.3076923 0.0000000 0.5000000), wk = 0.0046083 k( 115) = ( 0.3269231 -0.0000000 0.5000000), wk = 0.0046083 k( 116) = ( 0.3461538 -0.0000000 0.5000000), wk = 0.0046083 k( 117) = ( 0.3653846 -0.0000000 0.5000000), wk = 0.0046083 k( 118) = ( 0.3846154 0.0000000 0.5000000), wk = 0.0046083 k( 119) = ( 0.4038462 0.0000000 0.5000000), wk = 0.0046083 k( 120) = ( 0.4230769 0.0000000 0.5000000), wk = 0.0046083 k( 121) = ( 0.4423077 -0.0000000 0.5000000), wk = 0.0046083 k( 122) = ( 0.4615385 -0.0000000 0.5000000), wk = 0.0046083 k( 123) = ( 0.4807692 -0.0000000 0.5000000), wk = 0.0046083 k( 124) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0046083 k( 125) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0046083 k( 126) = ( 0.4888889 0.0222222 0.5000000), wk = 0.0046083 k( 127) = ( 0.4777778 0.0444444 0.5000000), wk = 0.0046083 k( 128) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0046083 k( 129) = ( 0.4555556 0.0888889 0.5000000), wk = 0.0046083 k( 130) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0046083 k( 131) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0046083 k( 132) = ( 0.4222222 0.1555556 0.5000000), wk = 0.0046083 k( 133) = ( 0.4111111 0.1777778 0.5000000), wk = 0.0046083 k( 134) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0046083 k( 135) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0046083 k( 136) = ( 0.3777778 0.2444444 0.5000000), wk = 0.0046083 k( 137) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0046083 k( 138) = ( 0.3555556 0.2888889 0.5000000), wk = 0.0046083 k( 139) = ( 0.3444444 0.3111111 0.5000000), wk = 0.0046083 k( 140) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0046083 k( 141) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0046083 k( 142) = ( 0.3222222 0.3222222 0.5000000), wk = 0.0046083 k( 143) = ( 0.3111111 0.3111111 0.5000000), wk = 0.0046083 k( 144) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0046083 k( 145) = ( 0.2888889 0.2888889 0.5000000), wk = 0.0046083 k( 146) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0046083 k( 147) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0046083 k( 148) = ( 0.2555556 0.2555556 0.5000000), wk = 0.0046083 k( 149) = ( 0.2444444 0.2444444 0.5000000), wk = 0.0046083 k( 150) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0046083 k( 151) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0046083 k( 152) = ( 0.2111111 0.2111111 0.5000000), wk = 0.0046083 k( 153) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0046083 k( 154) = ( 0.1888889 0.1888889 0.5000000), wk = 0.0046083 k( 155) = ( 0.1777778 0.1777778 0.5000000), wk = 0.0046083 k( 156) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0046083 k( 157) = ( 0.1555556 0.1555556 0.5000000), wk = 0.0046083 k( 158) = ( 0.1444444 0.1444444 0.5000000), wk = 0.0046083 k( 159) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0046083 k( 160) = ( 0.1222222 0.1222222 0.5000000), wk = 0.0046083 k( 161) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0046083 k( 162) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0046083 k( 163) = ( 0.0888889 0.0888889 0.5000000), wk = 0.0046083 k( 164) = ( 0.0777778 0.0777778 0.5000000), wk = 0.0046083 k( 165) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0046083 k( 166) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0046083 k( 167) = ( 0.0444444 0.0444444 0.5000000), wk = 0.0046083 k( 168) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0046083 k( 169) = ( 0.0222222 0.0222222 0.5000000), wk = 0.0046083 k( 170) = ( 0.0111111 0.0111111 0.5000000), wk = 0.0046083 k( 171) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0046083 k( 172) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0046083 k( 173) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0046083 k( 174) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0046083 k( 175) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0046083 k( 176) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0046083 k( 177) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0046083 k( 178) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0046083 k( 179) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0046083 k( 180) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0046083 k( 181) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0046083 k( 182) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0046083 k( 183) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0046083 k( 184) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0046083 k( 185) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0046083 k( 186) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0046083 k( 187) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0046083 k( 188) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0046083 k( 189) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0046083 k( 190) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0046083 k( 191) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0046083 k( 192) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0046083 k( 193) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0046083 k( 194) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0046083 k( 195) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046083 k( 196) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0046083 k( 197) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0046083 k( 198) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0046083 k( 199) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0046083 k( 200) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0046083 k( 201) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0046083 k( 202) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0046083 k( 203) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0046083 k( 204) = ( 0.3333333 0.3333333 0.2045454), wk = 0.0046083 k( 205) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0046083 k( 206) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0046083 k( 207) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0046083 k( 208) = ( 0.3333333 0.3333333 0.2954545), wk = 0.0046083 k( 209) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0046083 k( 210) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0046083 k( 211) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0046083 k( 212) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0046083 k( 213) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0046083 k( 214) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0046083 k( 215) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0046083 k( 216) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0046083 k( 217) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0046083 Dense grid: 71875 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 66985 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 352, 62) NL pseudopotentials 0.62 Mb ( 176, 232) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1501) G-vector shells 0.01 Mb ( 718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 352, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.44 Mb ( 232, 2, 62) The potential is recalculated from file : ./PI3.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 44.6 secs Computing kpt #: 2 total cpu time spent up to now is 49.4 secs Computing kpt #: 3 total cpu time spent up to now is 54.5 secs Computing kpt #: 4 total cpu time spent up to now is 59.0 secs Computing kpt #: 5 total cpu time spent up to now is 63.3 secs Computing kpt #: 6 total cpu time spent up to now is 67.8 secs Computing kpt #: 7 total cpu time spent up to now is 72.2 secs Computing kpt #: 8 total cpu time spent up to now is 76.5 secs Computing kpt #: 9 total cpu time spent up to now is 80.8 secs Computing kpt #: 10 total cpu time spent up to now is 85.0 secs Computing kpt #: 11 total cpu time spent up to now is 89.2 secs Computing kpt #: 12 total cpu time spent up to now is 93.7 secs Computing kpt #: 13 total cpu time spent up to now is 98.0 secs Computing kpt #: 14 total cpu time spent up to now is 102.2 secs Computing kpt #: 15 total cpu time spent up to now is 106.3 secs Computing kpt #: 16 total cpu time spent up to now is 110.4 secs Computing kpt #: 17 total cpu time spent up to now is 114.5 secs Computing kpt #: 18 total cpu time spent up to now is 118.5 secs Computing kpt #: 19 total cpu time spent up to now is 122.5 secs Computing kpt #: 20 total cpu time spent up to now is 126.5 secs Computing kpt #: 21 total cpu time spent up to now is 130.6 secs Computing kpt #: 22 total cpu time spent up to now is 134.4 secs Computing kpt #: 23 total cpu time spent up to now is 138.7 secs Computing kpt #: 24 total cpu time spent up to now is 142.5 secs Computing kpt #: 25 total cpu time spent up to now is 146.5 secs Computing kpt #: 26 total cpu time spent up to now is 150.6 secs Computing kpt #: 27 total cpu time spent up to now is 154.5 secs Computing kpt #: 28 total cpu time spent up to now is 158.4 secs Computing kpt #: 29 total cpu time spent up to now is 162.4 secs Computing kpt #: 30 total cpu time spent up to now is 166.3 secs Computing kpt #: 31 total cpu time spent up to now is 170.5 secs Computing kpt #: 32 total cpu time spent up to now is 174.6 secs Computing kpt #: 33 total cpu time spent up to now is 178.6 secs Computing kpt #: 34 total cpu time spent up to now is 182.8 secs Computing kpt #: 35 total cpu time spent up to now is 186.9 secs Computing kpt #: 36 total cpu time spent up to now is 191.1 secs Computing kpt #: 37 total cpu time spent up to now is 195.6 secs Computing kpt #: 38 total cpu time spent up to now is 199.9 secs Computing kpt #: 39 total cpu time spent up to now is 204.2 secs Computing kpt #: 40 total cpu time spent up to now is 208.5 secs Computing kpt #: 41 total cpu time spent up to now is 212.7 secs Computing kpt #: 42 total cpu time spent up to now is 216.9 secs Computing kpt #: 43 total cpu time spent up to now is 221.1 secs Computing kpt #: 44 total cpu time spent up to now is 225.2 secs Computing kpt #: 45 total cpu time spent up to now is 229.4 secs Computing kpt #: 46 total cpu time spent up to now is 233.7 secs Computing kpt #: 47 total cpu time spent up to now is 238.2 secs Computing kpt #: 48 total cpu time spent up to now is 242.5 secs Computing kpt #: 49 total cpu time spent up to now is 246.9 secs Computing kpt #: 50 total cpu time spent up to now is 251.2 secs Computing kpt #: 51 total cpu time spent up to now is 255.5 secs Computing kpt #: 52 total cpu time spent up to now is 259.8 secs Computing kpt #: 53 total cpu time spent up to now is 264.1 secs Computing kpt #: 54 total cpu time spent up to now is 268.5 secs Computing kpt #: 55 total cpu time spent up to now is 272.8 secs Computing kpt #: 56 total cpu time spent up to now is 277.1 secs Computing kpt #: 57 total cpu time spent up to now is 281.4 secs Computing kpt #: 58 total cpu time spent up to now is 285.8 secs Computing kpt #: 59 total cpu time spent up to now is 290.2 secs Computing kpt #: 60 total cpu time spent up to now is 294.6 secs Computing kpt #: 61 total cpu time spent up to now is 299.1 secs Computing kpt #: 62 total cpu time spent up to now is 303.3 secs Computing kpt #: 63 total cpu time spent up to now is 307.7 secs Computing kpt #: 64 total cpu time spent up to now is 311.9 secs Computing kpt #: 65 total cpu time spent up to now is 316.2 secs Computing kpt #: 66 total cpu time spent up to now is 320.5 secs Computing kpt #: 67 total cpu time spent up to now is 324.9 secs Computing kpt #: 68 total cpu time spent up to now is 329.2 secs Computing kpt #: 69 total cpu time spent up to now is 334.0 secs Computing kpt #: 70 total cpu time spent up to now is 338.5 secs Computing kpt #: 71 total cpu time spent up to now is 342.9 secs Computing kpt #: 72 total cpu time spent up to now is 347.7 secs Computing kpt #: 73 total cpu time spent up to now is 352.5 secs Computing kpt #: 74 total cpu time spent up to now is 357.0 secs Computing kpt #: 75 total cpu time spent up to now is 361.4 secs Computing kpt #: 76 total cpu time spent up to now is 365.7 secs Computing kpt #: 77 total cpu time spent up to now is 370.1 secs Computing kpt #: 78 total cpu time spent up to now is 374.3 secs Computing kpt #: 79 total cpu time spent up to now is 378.4 secs Computing kpt #: 80 total cpu time spent up to now is 382.6 secs Computing kpt #: 81 total cpu time spent up to now is 386.8 secs Computing kpt #: 82 total cpu time spent up to now is 390.9 secs Computing kpt #: 83 total cpu time spent up to now is 395.0 secs Computing kpt #: 84 total cpu time spent up to now is 399.2 secs Computing kpt #: 85 total cpu time spent up to now is 403.3 secs Computing kpt #: 86 total cpu time spent up to now is 407.5 secs Computing kpt #: 87 total cpu time spent up to now is 411.4 secs Computing kpt #: 88 total cpu time spent up to now is 415.4 secs Computing kpt #: 89 total cpu time spent up to now is 419.3 secs Computing kpt #: 90 total cpu time spent up to now is 423.6 secs Computing kpt #: 91 total cpu time spent up to now is 427.9 secs Computing kpt #: 92 total cpu time spent up to now is 432.4 secs Computing kpt #: 93 total cpu time spent up to now is 436.7 secs Computing kpt #: 94 total cpu time spent up to now is 441.2 secs Computing kpt #: 95 total cpu time spent up to now is 445.2 secs Computing kpt #: 96 total cpu time spent up to now is 449.3 secs Computing kpt #: 97 total cpu time spent up to now is 453.1 secs Computing kpt #: 98 total cpu time spent up to now is 457.5 secs Computing kpt #: 99 total cpu time spent up to now is 461.4 secs Computing kpt #: 100 total cpu time spent up to now is 465.4 secs Computing kpt #: 101 total cpu time spent up to now is 469.5 secs Computing kpt #: 102 total cpu time spent up to now is 473.6 secs Computing kpt #: 103 total cpu time spent up to now is 477.9 secs Computing kpt #: 104 total cpu time spent up to now is 482.0 secs Computing kpt #: 105 total cpu time spent up to now is 486.1 secs Computing kpt #: 106 total cpu time spent up to now is 490.4 secs Computing kpt #: 107 total cpu time spent up to now is 494.7 secs Computing kpt #: 108 total cpu time spent up to now is 498.8 secs Computing kpt #: 109 total cpu time spent up to now is 503.2 secs Computing kpt #: 110 total cpu time spent up to now is 507.3 secs Computing kpt #: 111 total cpu time spent up to now is 511.4 secs Computing kpt #: 112 total cpu time spent up to now is 515.5 secs Computing kpt #: 113 total cpu time spent up to now is 519.6 secs Computing kpt #: 114 total cpu time spent up to now is 523.7 secs Computing kpt #: 115 total cpu time spent up to now is 527.9 secs Computing kpt #: 116 total cpu time spent up to now is 532.1 secs Computing kpt #: 117 total cpu time spent up to now is 536.2 secs Computing kpt #: 118 total cpu time spent up to now is 540.3 secs Computing kpt #: 119 total cpu time spent up to now is 544.8 secs Computing kpt #: 120 total cpu time spent up to now is 549.0 secs Computing kpt #: 121 total cpu time spent up to now is 553.1 secs Computing kpt #: 122 total cpu time spent up to now is 557.4 secs Computing kpt #: 123 total cpu time spent up to now is 561.7 secs Computing kpt #: 124 total cpu time spent up to now is 565.9 secs Computing kpt #: 125 total cpu time spent up to now is 570.3 secs Computing kpt #: 126 total cpu time spent up to now is 574.5 secs Computing kpt #: 127 total cpu time spent up to now is 578.7 secs Computing kpt #: 128 total cpu time spent up to now is 582.9 secs Computing kpt #: 129 total cpu time spent up to now is 587.0 secs Computing kpt #: 130 total cpu time spent up to now is 591.4 secs Computing kpt #: 131 total cpu time spent up to now is 595.6 secs Computing kpt #: 132 total cpu time spent up to now is 599.8 secs Computing kpt #: 133 total cpu time spent up to now is 604.3 secs Computing kpt #: 134 total cpu time spent up to now is 608.5 secs Computing kpt #: 135 total cpu time spent up to now is 612.6 secs Computing kpt #: 136 total cpu time spent up to now is 616.7 secs Computing kpt #: 137 total cpu time spent up to now is 620.8 secs Computing kpt #: 138 total cpu time spent up to now is 624.9 secs Computing kpt #: 139 total cpu time spent up to now is 629.0 secs Computing kpt #: 140 total cpu time spent up to now is 632.8 secs Computing kpt #: 141 total cpu time spent up to now is 636.6 secs Computing kpt #: 142 total cpu time spent up to now is 640.8 secs Computing kpt #: 143 total cpu time spent up to now is 644.9 secs Computing kpt #: 144 total cpu time spent up to now is 649.0 secs Computing kpt #: 145 total cpu time spent up to now is 653.3 secs Computing kpt #: 146 total cpu time spent up to now is 657.5 secs Computing kpt #: 147 total cpu time spent up to now is 661.6 secs Computing kpt #: 148 total cpu time spent up to now is 665.8 secs Computing kpt #: 149 total cpu time spent up to now is 669.9 secs Computing kpt #: 150 total cpu time spent up to now is 674.0 secs Computing kpt #: 151 total cpu time spent up to now is 678.1 secs Computing kpt #: 152 total cpu time spent up to now is 682.2 secs Computing kpt #: 153 total cpu time spent up to now is 686.4 secs Computing kpt #: 154 total cpu time spent up to now is 690.6 secs Computing kpt #: 155 total cpu time spent up to now is 694.9 secs Computing kpt #: 156 total cpu time spent up to now is 699.1 secs Computing kpt #: 157 total cpu time spent up to now is 703.2 secs Computing kpt #: 158 total cpu time spent up to now is 707.4 secs Computing kpt #: 159 total cpu time spent up to now is 711.5 secs Computing kpt #: 160 total cpu time spent up to now is 715.6 secs Computing kpt #: 161 total cpu time spent up to now is 719.8 secs Computing kpt #: 162 total cpu time spent up to now is 723.9 secs Computing kpt #: 163 total cpu time spent up to now is 728.0 secs Computing kpt #: 164 total cpu time spent up to now is 732.1 secs Computing kpt #: 165 total cpu time spent up to now is 736.4 secs Computing kpt #: 166 total cpu time spent up to now is 740.5 secs Computing kpt #: 167 total cpu time spent up to now is 744.3 secs Computing kpt #: 168 total cpu time spent up to now is 748.5 secs Computing kpt #: 169 total cpu time spent up to now is 752.6 secs Computing kpt #: 170 total cpu time spent up to now is 756.9 secs Computing kpt #: 171 total cpu time spent up to now is 760.9 secs Computing kpt #: 172 total cpu time spent up to now is 765.0 secs Computing kpt #: 173 total cpu time spent up to now is 769.8 secs Computing kpt #: 174 total cpu time spent up to now is 774.0 secs Computing kpt #: 175 total cpu time spent up to now is 778.3 secs Computing kpt #: 176 total cpu time spent up to now is 782.4 secs Computing kpt #: 177 total cpu time spent up to now is 786.5 secs Computing kpt #: 178 total cpu time spent up to now is 790.6 secs Computing kpt #: 179 total cpu time spent up to now is 794.8 secs Computing kpt #: 180 total cpu time spent up to now is 798.9 secs Computing kpt #: 181 total cpu time spent up to now is 803.0 secs Computing kpt #: 182 total cpu time spent up to now is 807.0 secs Computing kpt #: 183 total cpu time spent up to now is 811.0 secs Computing kpt #: 184 total cpu time spent up to now is 815.3 secs Computing kpt #: 185 total cpu time spent up to now is 819.3 secs Computing kpt #: 186 total cpu time spent up to now is 823.3 secs Computing kpt #: 187 total cpu time spent up to now is 827.3 secs Computing kpt #: 188 total cpu time spent up to now is 831.7 secs Computing kpt #: 189 total cpu time spent up to now is 835.7 secs Computing kpt #: 190 total cpu time spent up to now is 839.6 secs Computing kpt #: 191 total cpu time spent up to now is 843.6 secs Computing kpt #: 192 total cpu time spent up to now is 847.5 secs Computing kpt #: 193 total cpu time spent up to now is 851.5 secs Computing kpt #: 194 total cpu time spent up to now is 855.4 secs Computing kpt #: 195 total cpu time spent up to now is 859.3 secs Computing kpt #: 196 total cpu time spent up to now is 863.5 secs Computing kpt #: 197 total cpu time spent up to now is 867.8 secs Computing kpt #: 198 total cpu time spent up to now is 872.0 secs Computing kpt #: 199 total cpu time spent up to now is 876.1 secs Computing kpt #: 200 total cpu time spent up to now is 880.9 secs Computing kpt #: 201 total cpu time spent up to now is 885.6 secs Computing kpt #: 202 total cpu time spent up to now is 890.5 secs Computing kpt #: 203 total cpu time spent up to now is 894.7 secs Computing kpt #: 204 total cpu time spent up to now is 899.0 secs Computing kpt #: 205 total cpu time spent up to now is 903.3 secs Computing kpt #: 206 total cpu time spent up to now is 907.5 secs Computing kpt #: 207 total cpu time spent up to now is 912.2 secs Computing kpt #: 208 total cpu time spent up to now is 916.8 secs Computing kpt #: 209 total cpu time spent up to now is 921.2 secs Computing kpt #: 210 total cpu time spent up to now is 926.0 secs Computing kpt #: 211 total cpu time spent up to now is 930.4 secs Computing kpt #: 212 total cpu time spent up to now is 934.9 secs Computing kpt #: 213 total cpu time spent up to now is 939.2 secs Computing kpt #: 214 total cpu time spent up to now is 943.1 secs Computing kpt #: 215 total cpu time spent up to now is 947.3 secs Computing kpt #: 216 total cpu time spent up to now is 951.4 secs Computing kpt #: 217 total cpu time spent up to now is 955.3 secs ethr = 1.92E-11, avg # of iterations = 37.6 total cpu time spent up to now is 955.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8361 PWs) bands (ev): -11.1865 -11.1865 -10.8694 -10.8694 -9.4529 -9.4529 -9.4523 -9.4523 -9.4315 -9.4315 -9.4313 -9.4313 -6.6539 -6.6539 -6.1953 -6.1953 -1.9162 -1.9162 -1.8153 -1.8153 -1.6846 -1.6846 -1.5680 -1.5680 -1.1115 -1.1115 -0.6976 -0.6976 0.5495 0.5495 0.5959 0.5959 0.6149 0.6149 0.8021 0.8021 0.8878 0.8878 0.9002 0.9002 1.3947 1.3947 1.4814 1.4814 2.0799 2.0799 2.1999 2.1999 2.2931 2.2931 2.2936 2.2936 4.4626 4.4626 5.2281 5.2281 5.2874 5.2874 5.3713 5.3713 5.4614 5.4614 k = 0.0192 0.0111-0.0000 ( 8361 PWs) bands (ev): -11.1861 -11.1861 -10.8694 -10.8693 -9.4542 -9.4541 -9.4535 -9.4535 -9.4311 -9.4311 -9.4306 -9.4306 -6.6531 -6.6529 -6.1954 -6.1946 -1.9164 -1.9164 -1.8164 -1.8164 -1.6842 -1.6825 -1.5767 -1.5590 -1.1190 -1.1010 -0.7038 -0.6926 0.5338 0.5586 0.5777 0.6063 0.6198 0.6239 0.8028 0.8028 0.8695 0.8766 0.9070 0.9278 1.3855 1.4033 1.4692 1.4921 2.0754 2.0758 2.1867 2.2148 2.2687 2.2856 2.2991 2.3146 4.4633 4.4662 5.2259 5.2263 5.2641 5.3045 5.3648 5.3705 5.4661 5.4673 k = 0.0385 0.0222-0.0000 ( 8371 PWs) bands (ev): -11.1848 -11.1847 -10.8694 -10.8692 -9.4578 -9.4576 -9.4566 -9.4564 -9.4305 -9.4304 -9.4286 -9.4285 -6.6504 -6.6500 -6.1949 -6.1934 -1.9168 -1.9166 -1.8198 -1.8194 -1.6818 -1.6779 -1.5848 -1.5498 -1.1234 -1.0878 -0.7111 -0.6891 0.5134 0.5565 0.5647 0.6135 0.6292 0.6403 0.8051 0.8054 0.8521 0.8587 0.9265 0.9581 1.3762 1.4113 1.4561 1.5012 2.0617 2.0645 2.1759 2.2293 2.2408 2.2765 2.3032 2.3322 4.4679 4.4739 5.2168 5.2214 5.2390 5.3102 5.3541 5.3674 5.4588 5.4811 k = 0.0577 0.0333-0.0000 ( 8363 PWs) bands (ev): -11.1826 -11.1824 -10.8693 -10.8690 -9.4633 -9.4630 -9.4606 -9.4604 -9.4300 -9.4299 -9.4260 -9.4259 -6.6458 -6.6453 -6.1940 -6.1917 -1.9177 -1.9171 -1.8252 -1.8238 -1.6778 -1.6710 -1.5921 -1.5406 -1.1245 -1.0720 -0.7193 -0.6870 0.4899 0.5438 0.5607 0.6228 0.6388 0.6549 0.8076 0.8095 0.8394 0.8474 0.9456 0.9902 1.3669 1.4182 1.4429 1.5082 2.0401 2.0475 2.1668 2.2074 2.2427 2.2682 2.3058 2.3467 4.4761 4.4852 5.1948 5.2125 5.2196 5.3022 5.3430 5.3670 5.4524 5.4983 k = 0.0769 0.0444-0.0000 ( 8371 PWs) bands (ev): -11.1795 -11.1793 -10.8691 -10.8688 -9.4701 -9.4698 -9.4653 -9.4651 -9.4300 -9.4299 -9.4233 -9.4232 -6.6395 -6.6389 -6.1925 -6.1896 -1.9190 -1.9177 -1.8320 -1.8290 -1.6728 -1.6623 -1.5985 -1.5318 -1.1224 -1.0538 -0.7280 -0.6864 0.4649 0.5323 0.5560 0.6301 0.6449 0.6699 0.8001 0.8162 0.8370 0.8479 0.9636 1.0230 1.3581 1.4215 1.4328 1.5129 2.0127 2.0262 2.1570 2.1735 2.2411 2.2706 2.3069 2.3584 4.4871 4.4994 5.1628 5.1940 5.2081 5.2872 5.3330 5.3666 5.4551 5.5169 k = 0.0962 0.0555-0.0000 ( 8367 PWs) bands (ev): -11.1755 -11.1753 -10.8690 -10.8687 -9.4780 -9.4776 -9.4704 -9.4701 -9.4308 -9.4306 -9.4207 -9.4206 -6.6315 -6.6307 -6.1906 -6.1870 -1.9210 -1.9185 -1.8397 -1.8344 -1.6674 -1.6522 -1.6037 -1.5234 -1.1169 -1.0335 -0.7370 -0.6870 0.4395 0.5223 0.5505 0.6321 0.6480 0.6871 0.7854 0.8212 0.8388 0.8666 0.9798 1.0554 1.3504 1.4139 1.4339 1.5152 1.9818 2.0015 2.1302 2.1535 2.2275 2.2814 2.3071 2.3678 4.5001 4.5158 5.1270 5.1672 5.1977 5.2708 5.3242 5.3650 5.4648 5.5359 k = 0.1154 0.0666-0.0000 ( 8383 PWs) bands (ev): -11.1708 -11.1705 -10.8689 -10.8685 -9.4868 -9.4864 -9.4757 -9.4754 -9.4323 -9.4322 -9.4182 -9.4181 -6.6219 -6.6209 -6.1883 -6.1841 -1.9236 -1.9197 -1.8478 -1.8397 -1.6623 -1.6412 -1.6076 -1.5155 -1.1082 -1.0112 -0.7458 -0.6886 0.4146 0.5127 0.5444 0.6294 0.6497 0.7052 0.7703 0.8193 0.8514 0.8922 0.9939 1.0861 1.3445 1.4046 1.4384 1.5147 1.9492 1.9742 2.0904 2.1441 2.2103 2.2912 2.3078 2.3752 4.5141 4.5332 5.0887 5.1342 5.1869 5.2545 5.3168 5.3636 5.4782 5.5547 k = 0.1346 0.0777-0.0000 ( 8381 PWs) bands (ev): -11.1652 -11.1649 -10.8689 -10.8684 -9.4964 -9.4959 -9.4812 -9.4809 -9.4346 -9.4344 -9.4159 -9.4159 -6.6107 -6.6095 -6.1858 -6.1809 -1.9270 -1.9214 -1.8556 -1.8445 -1.6581 -1.6297 -1.6097 -1.5082 -1.0963 -0.9873 -0.7542 -0.6910 0.3907 0.5021 0.5385 0.6253 0.6495 0.7195 0.7605 0.8152 0.8686 0.9205 1.0059 1.1133 1.3413 1.3983 1.4429 1.5115 1.9168 1.9450 2.0489 2.1351 2.1912 2.2947 2.3127 2.3810 4.5282 4.5508 5.0486 5.0966 5.1757 5.2380 5.3108 5.3634 5.4930 5.5729 k = 0.1538 0.0888-0.0000 ( 8367 PWs) bands (ev): -11.1589 -11.1586 -10.8689 -10.8684 -9.5065 -9.5060 -9.4869 -9.4865 -9.4376 -9.4374 -9.4140 -9.4139 -6.5982 -6.5968 -6.1830 -6.1775 -1.9311 -1.9240 -1.8627 -1.8485 -1.6554 -1.6181 -1.6097 -1.5014 -1.0815 -0.9621 -0.7616 -0.6938 0.3681 0.4895 0.5336 0.6208 0.6474 0.7185 0.7665 0.8114 0.8852 0.9491 1.0174 1.1351 1.3413 1.3964 1.4475 1.5057 1.8861 1.9145 2.0078 2.1261 2.1712 2.2924 2.3210 2.3854 4.5414 4.5676 5.0070 5.0556 5.1643 5.2216 5.3060 5.3643 5.5082 5.5904 k = 0.1731 0.0999-0.0000 ( 8361 PWs) bands (ev): -11.1518 -11.1515 -10.8691 -10.8685 -9.5171 -9.5166 -9.4925 -9.4922 -9.4413 -9.4411 -9.4123 -9.4122 -6.5843 -6.5828 -6.1801 -6.1741 -1.9359 -1.9275 -1.8685 -1.8516 -1.6545 -1.6097 -1.6049 -1.4950 -1.0641 -0.9358 -0.7677 -0.6966 0.3470 0.4747 0.5298 0.6154 0.6443 0.7063 0.7805 0.8117 0.8960 0.9771 1.0312 1.1499 1.3443 1.3991 1.4531 1.4983 1.8585 1.8832 1.9689 2.1170 2.1509 2.2880 2.3292 2.3887 4.5532 4.5828 4.9641 5.0123 5.1531 5.2052 5.3024 5.3660 5.5230 5.6069 k = 0.1923 0.1110-0.0000 ( 8367 PWs) bands (ev): -11.1441 -11.1437 -10.8694 -10.8688 -9.5280 -9.5275 -9.4982 -9.4978 -9.4456 -9.4454 -9.4109 -9.4108 -6.5694 -6.5677 -6.1773 -6.1708 -1.9411 -1.9322 -1.8728 -1.8539 -1.6551 -1.6061 -1.5944 -1.4888 -1.0444 -0.9090 -0.7721 -0.6990 0.3275 0.4584 0.5266 0.6076 0.6408 0.6921 0.7856 0.8235 0.8978 1.0049 1.0487 1.1574 1.3481 1.4055 1.4613 1.4909 1.8345 1.8522 1.9339 2.1075 2.1313 2.2825 2.3362 2.3911 4.5627 4.5959 4.9204 4.9674 5.1423 5.1893 5.2995 5.3680 5.5372 5.6221 k = 0.2115 0.1221-0.0000 ( 8369 PWs) bands (ev): -11.1358 -11.1354 -10.8700 -10.8693 -9.5391 -9.5385 -9.5037 -9.5034 -9.4504 -9.4502 -9.4097 -9.4097 -6.5534 -6.5516 -6.1745 -6.1676 -1.9467 -1.9379 -1.8756 -1.8554 -1.6567 -1.6027 -1.5839 -1.4829 -1.0228 -0.8822 -0.7742 -0.7005 0.3097 0.4415 0.5231 0.5964 0.6369 0.6789 0.7828 0.8411 0.8933 1.0332 1.0675 1.1586 1.3497 1.4138 1.4716 1.4879 1.8121 1.8248 1.9045 2.0971 2.1136 2.2762 2.3419 2.3926 4.5695 4.6063 4.8763 4.9217 5.1321 5.1743 5.2971 5.3696 5.5505 5.6360 k = 0.2308 0.1332-0.0000 ( 8367 PWs) bands (ev): -11.1269 -11.1264 -10.8708 -10.8701 -9.5503 -9.5497 -9.5092 -9.5089 -9.4557 -9.4554 -9.4088 -9.4088 -6.5367 -6.5347 -6.1719 -6.1646 -1.9523 -1.9442 -1.8772 -1.8563 -1.6587 -1.5994 -1.5741 -1.4771 -0.9997 -0.8562 -0.7732 -0.7008 0.2938 0.4243 0.5181 0.5816 0.6319 0.6679 0.7777 0.8481 0.8954 1.0599 1.0842 1.1558 1.3473 1.4224 1.4736 1.5013 1.7875 1.8068 1.8818 2.0846 2.0996 2.2693 2.3461 2.3934 4.5730 4.6135 4.8323 4.8760 5.1228 5.1604 5.2950 5.3705 5.5629 5.6484 k = 0.2500 0.1443-0.0000 ( 8367 PWs) bands (ev): -11.1175 -11.1171 -10.8720 -10.8713 -9.5613 -9.5608 -9.5145 -9.5142 -9.4612 -9.4609 -9.4081 -9.4081 -6.5194 -6.5172 -6.1696 -6.1620 -1.9578 -1.9506 -1.8778 -1.8567 -1.6608 -1.5968 -1.5652 -1.4717 -0.9754 -0.8325 -0.7680 -0.6995 0.2797 0.4074 0.5105 0.5631 0.6256 0.6596 0.7717 0.8382 0.9118 1.0769 1.0996 1.1535 1.3418 1.4312 1.4713 1.5247 1.7645 1.7958 1.8668 2.0705 2.0893 2.2621 2.3489 2.3935 4.5725 4.6170 4.7894 4.8314 5.1145 5.1480 5.2929 5.3702 5.5744 5.6593 k = 0.2692 0.1554-0.0000 ( 8359 PWs) bands (ev): -11.1077 -11.1073 -10.8735 -10.8728 -9.5722 -9.5716 -9.5196 -9.5193 -9.4669 -9.4667 -9.4076 -9.4076 -6.5016 -6.4992 -6.1677 -6.1599 -1.9632 -1.9570 -1.8777 -1.8568 -1.6629 -1.5952 -1.5571 -1.4667 -0.9503 -0.8128 -0.7572 -0.6964 0.2675 0.3910 0.4990 0.5417 0.6187 0.6534 0.7643 0.8242 0.9321 1.0746 1.1144 1.1592 1.3358 1.4412 1.4678 1.5506 1.7466 1.7902 1.8593 2.0570 2.0811 2.2545 2.3504 2.3931 4.5672 4.6158 4.7490 4.7894 5.1075 5.1374 5.2905 5.3683 5.5849 5.6684 k = 0.2885 0.1665-0.0000 ( 8365 PWs) bands (ev): -11.0976 -11.0971 -10.8754 -10.8747 -9.5827 -9.5822 -9.5245 -9.5242 -9.4728 -9.4725 -9.4073 -9.4073 -6.4836 -6.4811 -6.1662 -6.1584 -1.9683 -1.9629 -1.8772 -1.8566 -1.6646 -1.5945 -1.5499 -1.4625 -0.9248 -0.7978 -0.7404 -0.6912 0.2571 0.3752 0.4825 0.5184 0.6116 0.6485 0.7555 0.8128 0.9497 1.0582 1.1203 1.1766 1.3311 1.4514 1.4632 1.5758 1.7346 1.7908 1.8589 2.0453 2.0742 2.2465 2.3506 2.3920 4.5561 4.6081 4.7133 4.7521 5.1018 5.1287 5.2877 5.3648 5.5946 5.6759 k = 0.3077 0.1776-0.0000 ( 8368 PWs) bands (ev): -11.0873 -11.0868 -10.8777 -10.8770 -9.5927 -9.5922 -9.5291 -9.5288 -9.4786 -9.4783 -9.4071 -9.4071 -6.4657 -6.4630 -6.1653 -6.1575 -1.9730 -1.9682 -1.8764 -1.8564 -1.6658 -1.5948 -1.5433 -1.4593 -0.8992 -0.7856 -0.7202 -0.6838 0.2483 0.3601 0.4605 0.4949 0.6043 0.6442 0.7470 0.8053 0.9605 1.0344 1.1213 1.1990 1.3286 1.4475 1.4711 1.5982 1.7286 1.7980 1.8644 2.0358 2.0688 2.2383 2.3497 2.3906 4.5383 4.5909 4.6857 4.7213 5.0975 5.1219 5.2844 5.3594 5.6036 5.6818 k = 0.3269 0.1887-0.0000 ( 8372 PWs) bands (ev): -11.0769 -11.0764 -10.8804 -10.8797 -9.6022 -9.6017 -9.5334 -9.5331 -9.4843 -9.4840 -9.4071 -9.4070 -6.4479 -6.4451 -6.1650 -6.1572 -1.9773 -1.9728 -1.8754 -1.8562 -1.6665 -1.5962 -1.5373 -1.4572 -0.8740 -0.7743 -0.6994 -0.6741 0.2410 0.3461 0.4335 0.4722 0.5963 0.6402 0.7414 0.8006 0.9604 1.0076 1.1240 1.2214 1.3280 1.4336 1.4871 1.6162 1.7287 1.8108 1.8744 2.0288 2.0651 2.2297 2.3477 2.3886 4.5145 4.5635 4.6675 4.6977 5.0947 5.1171 5.2805 5.3523 5.6121 5.6861 k = 0.3462 0.1999-0.0000 ( 8388 PWs) bands (ev): -11.0665 -11.0660 -10.8836 -10.8829 -9.6109 -9.6105 -9.5373 -9.5371 -9.4897 -9.4894 -9.4071 -9.4071 -6.4306 -6.4277 -6.1652 -6.1577 -1.9811 -1.9767 -1.8744 -1.8561 -1.6664 -1.5985 -1.5318 -1.4563 -0.8495 -0.7629 -0.6800 -0.6619 0.2348 0.3333 0.4032 0.4507 0.5876 0.6361 0.7402 0.7974 0.9466 0.9821 1.1316 1.2419 1.3285 1.4164 1.5047 1.6295 1.7344 1.8267 1.8880 2.0245 2.0635 2.2206 2.3451 2.3863 4.4864 4.5297 4.6559 4.6804 5.0934 5.1142 5.2762 5.3435 5.6201 5.6889 k = 0.3654 0.2110-0.0000 ( 8390 PWs) bands (ev): -11.0563 -11.0559 -10.8871 -10.8864 -9.6189 -9.6185 -9.5409 -9.5407 -9.4948 -9.4945 -9.4072 -9.4072 -6.4140 -6.4111 -6.1660 -6.1588 -1.9844 -1.9800 -1.8732 -1.8562 -1.6657 -1.6017 -1.5265 -1.4568 -0.8259 -0.7514 -0.6633 -0.6475 0.2292 0.3223 0.3716 0.4304 0.5787 0.6316 0.7436 0.7951 0.9218 0.9593 1.1436 1.2601 1.3291 1.3971 1.5228 1.6388 1.7445 1.8425 1.9046 2.0229 2.0642 2.2110 2.3421 2.3834 4.4565 4.4939 4.6478 4.6676 5.0934 5.1128 5.2716 5.3334 5.6278 5.6903 k = 0.3846 0.2221-0.0000 ( 8394 PWs) bands (ev): -11.0465 -11.0460 -10.8908 -10.8902 -9.6259 -9.6256 -9.5440 -9.5438 -9.4994 -9.4992 -9.4074 -9.4073 -6.3985 -6.3955 -6.1673 -6.1605 -1.9870 -1.9828 -1.8720 -1.8565 -1.6641 -1.6057 -1.5214 -1.4586 -0.8037 -0.7401 -0.6486 -0.6324 0.2237 0.3134 0.3407 0.4116 0.5704 0.6266 0.7506 0.7931 0.8928 0.9376 1.1580 1.2759 1.3285 1.3774 1.5409 1.6452 1.7571 1.8550 1.9240 2.0242 2.0672 2.2007 2.3393 2.3800 4.4273 4.4590 4.6416 4.6577 5.0946 5.1127 5.2669 5.3223 5.6351 5.6905 k = 0.4038 0.2332-0.0000 ( 8392 PWs) bands (ev): -11.0372 -11.0368 -10.8948 -10.8942 -9.6320 -9.6317 -9.5467 -9.5465 -9.5035 -9.5033 -9.4075 -9.4075 -6.3843 -6.3814 -6.1689 -6.1628 -1.9890 -1.9851 -1.8707 -1.8572 -1.6616 -1.6103 -1.5161 -1.4615 -0.7830 -0.7298 -0.6351 -0.6186 0.2180 0.3033 0.3158 0.3946 0.5639 0.6206 0.7602 0.7915 0.8643 0.9165 1.1729 1.2895 1.3247 1.3597 1.5587 1.6492 1.7709 1.8623 1.9454 2.0280 2.0724 2.1896 2.3373 2.3760 4.4004 4.4267 4.6366 4.6498 5.0969 5.1134 5.2625 5.3106 5.6422 5.6896 k = 0.4231 0.2443-0.0000 ( 8406 PWs) bands (ev): -11.0288 -11.0285 -10.8986 -10.8982 -9.6371 -9.6368 -9.5489 -9.5488 -9.5070 -9.5068 -9.4077 -9.4077 -6.3717 -6.3691 -6.1707 -6.1654 -1.9905 -1.9870 -1.8694 -1.8580 -1.6584 -1.6154 -1.5108 -1.4654 -0.7643 -0.7211 -0.6226 -0.6071 0.2124 0.2801 0.3102 0.3792 0.5597 0.6133 0.7706 0.7910 0.8390 0.8964 1.1876 1.3011 1.3145 1.3479 1.5760 1.6509 1.7850 1.8642 1.9675 2.0331 2.0793 2.1776 2.3363 2.3712 4.3772 4.3983 4.6329 4.6433 5.1000 5.1145 5.2588 5.2988 5.6489 5.6877 k = 0.4423 0.2554-0.0000 ( 8400 PWs) bands (ev): -11.0216 -11.0214 -10.9022 -10.9019 -9.6411 -9.6409 -9.5507 -9.5506 -9.5097 -9.5096 -9.4078 -9.4078 -6.3612 -6.3590 -6.1723 -6.1681 -1.9914 -1.9886 -1.8680 -1.8592 -1.6544 -1.6210 -1.5052 -1.4702 -0.7478 -0.7148 -0.6116 -0.5985 0.2078 0.2567 0.3118 0.3655 0.5585 0.6045 0.7785 0.7943 0.8185 0.8778 1.2019 1.2982 1.3109 1.3420 1.5923 1.6501 1.7990 1.8617 1.9886 2.0378 2.0879 2.1647 2.3370 2.3659 4.3588 4.3747 4.6302 4.6380 5.1037 5.1155 5.2564 5.2875 5.6554 5.6849 k = 0.4615 0.2665-0.0000 ( 8398 PWs) bands (ev): -11.0160 -11.0158 -10.9052 -10.9049 -9.6439 -9.6438 -9.5520 -9.5519 -9.5117 -9.5116 -9.4079 -9.4079 -6.3531 -6.3516 -6.1735 -6.1705 -1.9919 -1.9899 -1.8665 -1.8605 -1.6497 -1.6269 -1.4994 -1.4756 -0.7340 -0.7116 -0.6024 -0.5929 0.2054 0.2370 0.3165 0.3532 0.5606 0.5944 0.7812 0.8011 0.8061 0.8609 1.2161 1.2801 1.3190 1.3384 1.6073 1.6466 1.8125 1.8557 2.0073 2.0403 2.0982 2.1511 2.3393 2.3600 4.3459 4.3565 4.6286 4.6338 5.1075 5.1159 5.2559 5.2772 5.6615 5.6814 k = 0.4808 0.2776-0.0000 ( 8406 PWs) bands (ev): -11.0124 -11.0123 -10.9071 -10.9070 -9.6456 -9.6456 -9.5527 -9.5527 -9.5129 -9.5129 -9.4080 -9.4080 -6.3479 -6.3471 -6.1741 -6.1725 -1.9919 -1.9909 -1.8650 -1.8619 -1.6444 -1.6329 -1.4935 -1.4814 -0.7232 -0.7118 -0.5956 -0.5906 0.2064 0.2219 0.3235 0.3421 0.5659 0.5838 0.7828 0.7921 0.8174 0.8454 1.2306 1.2625 1.3255 1.3349 1.6205 1.6404 1.8252 1.8472 2.0223 2.0389 2.1100 2.1371 2.3431 2.3540 4.3390 4.3443 4.6281 4.6308 5.1109 5.1154 5.2576 5.2685 5.6672 5.6772 k = 0.5000 0.2887-0.0000 ( 8400 PWs) bands (ev): -11.0112 -11.0112 -10.9078 -10.9078 -9.6462 -9.6462 -9.5530 -9.5530 -9.5133 -9.5133 -9.4080 -9.4080 -6.3459 -6.3459 -6.1737 -6.1737 -1.9915 -1.9915 -1.8635 -1.8635 -1.6388 -1.6388 -1.4874 -1.4874 -0.7157 -0.7157 -0.5916 -0.5916 0.2118 0.2118 0.3322 0.3322 0.5739 0.5739 0.7860 0.7860 0.8310 0.8310 1.2459 1.2459 1.3308 1.3308 1.6317 1.6317 1.8369 1.8369 2.0330 2.0330 2.1232 2.1232 2.3482 2.3482 4.3384 4.3384 4.6289 4.6289 5.1137 5.1137 5.2619 5.2619 5.6725 5.6725 k = 0.5000 0.2887-0.0000 ( 8400 PWs) bands (ev): -11.0112 -11.0112 -10.9078 -10.9078 -9.6462 -9.6462 -9.5530 -9.5530 -9.5133 -9.5133 -9.4080 -9.4080 -6.3459 -6.3459 -6.1737 -6.1737 -1.9915 -1.9915 -1.8635 -1.8635 -1.6388 -1.6388 -1.4874 -1.4874 -0.7157 -0.7157 -0.5916 -0.5916 0.2118 0.2118 0.3322 0.3322 0.5739 0.5739 0.7860 0.7860 0.8310 0.8310 1.2459 1.2459 1.3308 1.3308 1.6317 1.6317 1.8369 1.8369 2.0330 2.0330 2.1232 2.1232 2.3482 2.3482 4.3384 4.3384 4.6289 4.6289 5.1137 5.1137 5.2619 5.2619 5.6725 5.6725 k = 0.4889 0.3079-0.0000 ( 8394 PWs) bands (ev): -11.0109 -11.0108 -10.9079 -10.9079 -9.6467 -9.6467 -9.5526 -9.5526 -9.5132 -9.5132 -9.4085 -9.4085 -6.3454 -6.3450 -6.1742 -6.1736 -1.9939 -1.9896 -1.8651 -1.8609 -1.6471 -1.6302 -1.4938 -1.4815 -0.7242 -0.7070 -0.6009 -0.5823 0.1955 0.2286 0.3162 0.3461 0.5641 0.5805 0.7734 0.7971 0.8211 0.8465 1.2427 1.2485 1.3181 1.3455 1.6269 1.6360 1.8256 1.8486 2.0270 2.0400 2.1156 2.1322 2.3430 2.3534 4.3341 4.3416 4.6238 4.6283 5.0933 5.1071 5.2665 5.2828 5.6723 5.6753 k = 0.4778 0.3272-0.0000 ( 8404 PWs) bands (ev): -11.0099 -11.0098 -10.9084 -10.9083 -9.6482 -9.6482 -9.5514 -9.5514 -9.5128 -9.5128 -9.4100 -9.4099 -6.3436 -6.3429 -6.1751 -6.1739 -1.9965 -1.9883 -1.8657 -1.8575 -1.6553 -1.6215 -1.5006 -1.4763 -0.7321 -0.6984 -0.6099 -0.5735 0.1800 0.2456 0.2991 0.3562 0.5537 0.5820 0.7601 0.8059 0.8187 0.8660 1.2391 1.2495 1.3088 1.3614 1.6218 1.6398 1.8142 1.8610 2.0223 2.0477 2.1094 2.1423 2.3380 2.3587 4.3289 4.3437 4.6132 4.6220 5.0583 5.0783 5.2921 5.3170 5.6746 5.6807 k = 0.4667 0.3464-0.0000 ( 8393 PWs) bands (ev): -11.0083 -11.0082 -10.9091 -10.9090 -9.6506 -9.6506 -9.5496 -9.5495 -9.5122 -9.5121 -9.4124 -9.4122 -6.3405 -6.3395 -6.1763 -6.1746 -1.9993 -1.9877 -1.8651 -1.8535 -1.6634 -1.6125 -1.5078 -1.4718 -0.7391 -0.6904 -0.6182 -0.5654 0.1656 0.2623 0.2818 0.3610 0.5455 0.5780 0.7462 0.8121 0.8237 0.8879 1.2351 1.2483 1.3043 1.3778 1.6162 1.6429 1.8025 1.8746 2.0192 2.0559 2.1049 2.1532 2.3332 2.3639 4.3231 4.3445 4.5977 4.6103 5.0181 5.0404 5.3256 5.3551 5.6793 5.6887 k = 0.4556 0.3657-0.0000 ( 8393 PWs) bands (ev): -11.0061 -11.0060 -10.9101 -10.9099 -9.6538 -9.6537 -9.5471 -9.5470 -9.5114 -9.5113 -9.4156 -9.4155 -6.3363 -6.3349 -6.1780 -6.1757 -2.0021 -1.9878 -1.8634 -1.8491 -1.6715 -1.6032 -1.5151 -1.4682 -0.7448 -0.6834 -0.6256 -0.5582 0.1525 0.2644 0.2788 0.3593 0.5417 0.5692 0.7321 0.8176 0.8330 0.9110 1.2299 1.2459 1.3048 1.3944 1.6103 1.6452 1.7905 1.8896 2.0179 2.0641 2.1018 2.1646 2.3285 2.3689 4.3168 4.3442 4.5779 4.5936 4.9767 5.0000 5.3607 5.3933 5.6863 5.6993 k = 0.4444 0.3849-0.0000 ( 8403 PWs) bands (ev): -11.0033 -11.0031 -10.9115 -10.9113 -9.6575 -9.6574 -9.5442 -9.5441 -9.5103 -9.5101 -9.4197 -9.4195 -6.3308 -6.3291 -6.1801 -6.1773 -2.0047 -1.9885 -1.8604 -1.8443 -1.6797 -1.5938 -1.5224 -1.4656 -0.7487 -0.6778 -0.6315 -0.5523 0.1409 0.2482 0.2933 0.3519 0.5418 0.5578 0.7185 0.8214 0.8457 0.9338 1.2230 1.2448 1.3089 1.4106 1.6041 1.6465 1.7781 1.9062 2.0182 2.0722 2.1002 2.1761 2.3240 2.3737 4.3106 4.3429 4.5545 4.5727 4.9358 4.9597 5.3950 5.4299 5.6955 5.7122 k = 0.4333 0.4041-0.0000 ( 8395 PWs) bands (ev): -10.9999 -10.9997 -10.9132 -10.9129 -9.6616 -9.6615 -9.5409 -9.5408 -9.5089 -9.5088 -9.4246 -9.4244 -6.3244 -6.3223 -6.1828 -6.1795 -2.0071 -1.9899 -1.8564 -1.8394 -1.6879 -1.5844 -1.5295 -1.4641 -0.7507 -0.6739 -0.6357 -0.5480 0.1310 0.2330 0.3028 0.3438 0.5387 0.5509 0.7061 0.8223 0.8615 0.9555 1.2150 1.2460 1.3153 1.4258 1.5978 1.6469 1.7655 1.9243 2.0203 2.0799 2.0997 2.1873 2.3196 2.3781 4.3046 4.3410 4.5285 4.5486 4.8968 4.9209 5.4275 5.4639 5.7066 5.7271 k = 0.4222 0.4234-0.0000 ( 8391 PWs) bands (ev): -10.9959 -10.9957 -10.9153 -10.9150 -9.6659 -9.6657 -9.5373 -9.5372 -9.5074 -9.5073 -9.4301 -9.4299 -6.3169 -6.3145 -6.1860 -6.1822 -2.0091 -1.9916 -1.8515 -1.8344 -1.6964 -1.5751 -1.5361 -1.4638 -0.7505 -0.6718 -0.6382 -0.5452 0.1229 0.2193 0.2990 0.3452 0.5258 0.5535 0.6959 0.8201 0.8794 0.9750 1.2066 1.2501 1.3228 1.4390 1.5920 1.6464 1.7528 1.9436 2.0237 2.0867 2.1005 2.1981 2.3151 2.3821 4.2994 4.3386 4.5008 4.5223 4.8603 4.8843 5.4579 5.4951 5.7193 5.7432 k = 0.4111 0.4426-0.0000 ( 8403 PWs) bands (ev): -10.9915 -10.9912 -10.9178 -10.9175 -9.6702 -9.6700 -9.5335 -9.5333 -9.5057 -9.5056 -9.4362 -9.4359 -6.3087 -6.3058 -6.1898 -6.1857 -2.0108 -1.9938 -1.8458 -1.8294 -1.7050 -1.5667 -1.5415 -1.4647 -0.7478 -0.6708 -0.6397 -0.5443 0.1166 0.2072 0.2837 0.3560 0.5115 0.5554 0.6893 0.8151 0.8985 0.9917 1.1981 1.2574 1.3309 1.4490 1.5880 1.6453 1.7401 1.9638 2.0283 2.0922 2.1025 2.2084 2.3105 2.3856 4.2953 4.3362 4.4722 4.4951 4.8271 4.8505 5.4863 5.5231 5.7328 5.7599 k = 0.4000 0.4619-0.0000 ( 8413 PWs) bands (ev): -10.9866 -10.9863 -10.9208 -10.9204 -9.6743 -9.6742 -9.5295 -9.5294 -9.5040 -9.5038 -9.4427 -9.4424 -6.2997 -6.2965 -6.1943 -6.1898 -2.0119 -1.9961 -1.8394 -1.8246 -1.7137 -1.5613 -1.5435 -1.4669 -0.7426 -0.6703 -0.6409 -0.5451 0.1120 0.1971 0.2649 0.3700 0.4977 0.5531 0.6874 0.8074 0.9181 1.0053 1.1896 1.2677 1.3391 1.4541 1.5869 1.6436 1.7274 1.9845 2.0335 2.0959 2.1055 2.2180 2.3057 2.3886 4.2925 4.3340 4.4439 4.4679 4.7977 4.8198 5.5128 5.5481 5.7465 5.7762 k = 0.3889 0.4811-0.0000 ( 8415 PWs) bands (ev): -10.9812 -10.9809 -10.9243 -10.9239 -9.6782 -9.6781 -9.5254 -9.5252 -9.5022 -9.5020 -9.4495 -9.4492 -6.2902 -6.2866 -6.1995 -6.1948 -2.0126 -1.9986 -1.8327 -1.8202 -1.7225 -1.5618 -1.5391 -1.4702 -0.7349 -0.6696 -0.6428 -0.5476 0.1089 0.1891 0.2460 0.3848 0.4852 0.5459 0.6902 0.7975 0.9379 1.0156 1.1811 1.2810 1.3470 1.4532 1.5900 1.6417 1.7148 2.0051 2.0391 2.0985 2.1085 2.2271 2.3006 2.3910 4.2913 4.3324 4.4168 4.4420 4.7726 4.7927 5.5375 5.5701 5.7595 5.7908 k = 0.3778 0.5004-0.0000 ( 8417 PWs) bands (ev): -10.9755 -10.9752 -10.9283 -10.9279 -9.6816 -9.6815 -9.5212 -9.5210 -9.5005 -9.5003 -9.4562 -9.4559 -6.2803 -6.2762 -6.2055 -6.2006 -2.0129 -2.0011 -1.8257 -1.8161 -1.7312 -1.5651 -1.5314 -1.4747 -0.7249 -0.6685 -0.6457 -0.5515 0.1070 0.1834 0.2282 0.4000 0.4743 0.5345 0.6967 0.7859 0.9572 1.0226 1.1728 1.2963 1.3544 1.4463 1.5972 1.6398 1.7023 2.0249 2.0446 2.1004 2.1103 2.2356 2.2950 2.3929 4.2918 4.3315 4.3916 4.4181 4.7521 4.7694 5.5603 5.5890 5.7708 5.8022 k = 0.3667 0.5196-0.0000 ( 8425 PWs) bands (ev): -10.9695 -10.9691 -10.9328 -10.9324 -9.6844 -9.6843 -9.5169 -9.5168 -9.4993 -9.4991 -9.4625 -9.4622 -6.2701 -6.2656 -6.2124 -6.2073 -2.0127 -2.0035 -1.8190 -1.8125 -1.7395 -1.5684 -1.5231 -1.4801 -0.7130 -0.6672 -0.6499 -0.5562 0.1061 0.1801 0.2125 0.4154 0.4655 0.5203 0.7055 0.7733 0.9754 1.0263 1.1650 1.3130 1.3607 1.4348 1.6071 1.6382 1.6901 2.0422 2.0506 2.1018 2.1104 2.2437 2.2889 2.3943 4.2941 4.3316 4.3693 4.3974 4.7366 4.7504 5.5809 5.6044 5.7794 5.8083 k = 0.3556 0.5389-0.0000 ( 8423 PWs) bands (ev): -10.9632 -10.9628 -10.9380 -10.9376 -9.6866 -9.6865 -9.5126 -9.5125 -9.4990 -9.4988 -9.4678 -9.4675 -6.2598 -6.2549 -6.2201 -6.2149 -2.0120 -2.0057 -1.8130 -1.8096 -1.7468 -1.5710 -1.5149 -1.4862 -0.6996 -0.6664 -0.6556 -0.5610 0.1056 0.1791 0.1995 0.4302 0.4596 0.5046 0.7154 0.7603 0.9920 1.0267 1.1584 1.3300 1.3656 1.4206 1.6180 1.6370 1.6785 2.0506 2.0627 2.1026 2.1084 2.2516 2.2822 2.3951 4.2979 4.3324 4.3508 4.3808 4.7262 4.7358 5.5986 5.6155 5.7844 5.8084 k = 0.3444 0.5581-0.0000 ( 8439 PWs) bands (ev): -10.9567 -10.9563 -10.9437 -10.9433 -9.6879 -9.6879 -9.5082 -9.5081 -9.5004 -9.5003 -9.4711 -9.4710 -6.2498 -6.2442 -6.2286 -6.2235 -2.0109 -2.0078 -1.8088 -1.8075 -1.7522 -1.5726 -1.5071 -1.4929 -0.6854 -0.6672 -0.6627 -0.5646 0.1053 0.1803 0.1898 0.4409 0.4605 0.4884 0.7258 0.7476 1.0059 1.0235 1.1540 1.3462 1.3669 1.4074 1.6280 1.6362 1.6689 2.0534 2.0759 2.1025 2.1049 2.2594 2.2750 2.3956 4.3020 4.3332 4.3379 4.3697 4.7210 4.7260 5.6121 5.6212 5.7857 5.8057 k = 0.3333 0.5774-0.0000 ( 8451 PWs) bands (ev): -10.9502 -10.9500 -10.9500 -10.9493 -9.6884 -9.6884 -9.5042 -9.5042 -9.5036 -9.5034 -9.4721 -9.4721 -6.2425 -6.2355 -6.2355 -6.2314 -2.0095 -2.0095 -1.8070 -1.8070 -1.7542 -1.5731 -1.4998 -1.4998 -0.6716 -0.6706 -0.6706 -0.5660 0.1051 0.1836 0.1836 0.4429 0.4726 0.4726 0.7363 0.7363 1.0165 1.0165 1.1524 1.3600 1.3600 1.4018 1.6342 1.6342 1.6647 2.0543 2.0823 2.1022 2.1022 2.2673 2.2673 2.3958 4.3040 4.3332 4.3332 4.3659 4.7210 4.7210 5.6201 5.6201 5.7855 5.8042 k = 0.3333 0.5774-0.0000 ( 8451 PWs) bands (ev): -10.9502 -10.9500 -10.9500 -10.9493 -9.6884 -9.6884 -9.5042 -9.5042 -9.5036 -9.5034 -9.4721 -9.4721 -6.2425 -6.2355 -6.2355 -6.2314 -2.0095 -2.0095 -1.8070 -1.8070 -1.7542 -1.5731 -1.4998 -1.4998 -0.6716 -0.6706 -0.6706 -0.5660 0.1051 0.1836 0.1836 0.4429 0.4726 0.4726 0.7363 0.7363 1.0165 1.0165 1.1524 1.3600 1.3600 1.4018 1.6342 1.6342 1.6647 2.0543 2.0823 2.1022 2.1022 2.2673 2.2673 2.3958 4.3040 4.3332 4.3332 4.3659 4.7210 4.7210 5.6201 5.6201 5.7855 5.8042 k = 0.3222 0.5581-0.0000 ( 8435 PWs) bands (ev): -10.9571 -10.9566 -10.9434 -10.9429 -9.6879 -9.6879 -9.5089 -9.5088 -9.4995 -9.4994 -9.4713 -9.4713 -6.2503 -6.2444 -6.2286 -6.2230 -2.0109 -2.0078 -1.8097 -1.8066 -1.7522 -1.5726 -1.5068 -1.4931 -0.6808 -0.6775 -0.6573 -0.5646 0.1055 0.1811 0.1888 0.4428 0.4580 0.4891 0.7271 0.7467 1.0059 1.0236 1.1539 1.3443 1.3699 1.4064 1.6276 1.6369 1.6684 2.0534 2.0762 2.0995 2.1073 2.2592 2.2753 2.3957 4.3029 4.3325 4.3385 4.3692 4.7208 4.7261 5.6120 5.6211 5.7864 5.8062 k = 0.3111 0.5389-0.0000 ( 8427 PWs) bands (ev): -10.9646 -10.9642 -10.9367 -10.9363 -9.6864 -9.6863 -9.5146 -9.5145 -9.4951 -9.4950 -9.4693 -9.4692 -6.2617 -6.2561 -6.2194 -6.2133 -2.0119 -2.0058 -1.8152 -1.8073 -1.7469 -1.5712 -1.5135 -1.4871 -0.6917 -0.6876 -0.6451 -0.5607 0.1071 0.1819 0.1956 0.4409 0.4480 0.5064 0.7210 0.7569 0.9919 1.0274 1.1576 1.3248 1.3758 1.4167 1.6175 1.6392 1.6756 2.0508 2.0628 2.0954 2.1136 2.2509 2.2834 2.3954 4.3026 4.3335 4.3495 4.3777 4.7253 4.7359 5.5980 5.6148 5.7895 5.8124 k = 0.3000 0.5196-0.0000 ( 8423 PWs) bands (ev): -10.9728 -10.9724 -10.9301 -10.9296 -9.6839 -9.6837 -9.5205 -9.5203 -9.4908 -9.4907 -9.4666 -9.4664 -6.2743 -6.2689 -6.2106 -6.2041 -2.0125 -2.0035 -1.8224 -1.8089 -1.7397 -1.5692 -1.5199 -1.4817 -0.7042 -0.6995 -0.6354 -0.5557 0.1109 0.1856 0.2038 0.4314 0.4494 0.5229 0.7194 0.7671 0.9753 1.0288 1.1620 1.3046 1.3789 1.4289 1.6061 1.6419 1.6826 2.0449 2.0467 2.0895 2.1181 2.2428 2.2917 2.3951 4.3057 4.3381 4.3637 4.3899 4.7342 4.7501 5.5798 5.6023 5.7942 5.8218 k = 0.2889 0.5004-0.0000 ( 8419 PWs) bands (ev): -10.9815 -10.9811 -10.9237 -10.9231 -9.6802 -9.6801 -9.5261 -9.5260 -9.4865 -9.4864 -9.4634 -9.4632 -6.2879 -6.2827 -6.2024 -6.1955 -2.0125 -2.0009 -1.8303 -1.8114 -1.7315 -1.5669 -1.5254 -1.4770 -0.7189 -0.7118 -0.6288 -0.5507 0.1179 0.1916 0.2133 0.4227 0.4544 0.5375 0.7234 0.7771 0.9567 1.0290 1.1653 1.2851 1.3804 1.4410 1.5946 1.6452 1.6880 2.0242 2.0400 2.0820 2.1204 2.2351 2.2999 2.3947 4.3130 4.3468 4.3802 4.4050 4.7472 4.7682 5.5591 5.5854 5.7992 5.8326 k = 0.2778 0.4811-0.0000 ( 8419 PWs) bands (ev): -10.9908 -10.9903 -10.9174 -10.9169 -9.6756 -9.6753 -9.5312 -9.5311 -9.4822 -9.4821 -9.4600 -9.4598 -6.3025 -6.2974 -6.1949 -6.1876 -2.0120 -1.9982 -1.8384 -1.8145 -1.7228 -1.5647 -1.5300 -1.4730 -0.7355 -0.7238 -0.6259 -0.5472 0.1285 0.1996 0.2242 0.4169 0.4614 0.5494 0.7340 0.7870 0.9373 1.0287 1.1657 1.2674 1.3807 1.4516 1.5835 1.6490 1.6912 2.0003 2.0316 2.0729 2.1203 2.2284 2.3081 2.3945 4.3246 4.3598 4.3986 4.4224 4.7639 4.7896 5.5371 5.5660 5.8028 5.8430 k = 0.2667 0.4619-0.0000 ( 8413 PWs) bands (ev): -11.0005 -11.0000 -10.9114 -10.9108 -9.6698 -9.6695 -9.5357 -9.5356 -9.4780 -9.4779 -9.4564 -9.4562 -6.3180 -6.3131 -6.1881 -6.1805 -2.0109 -1.9952 -1.8462 -1.8182 -1.7140 -1.5633 -1.5332 -1.4698 -0.7531 -0.7356 -0.6272 -0.5460 0.1427 0.2094 0.2367 0.4147 0.4699 0.5580 0.7514 0.7965 0.9180 1.0287 1.1624 1.2522 1.3800 1.4599 1.5737 1.6532 1.6917 1.9739 2.0212 2.0629 2.1183 2.2230 2.3162 2.3944 4.3404 4.3772 4.4189 4.4418 4.7837 4.8140 5.5146 5.5454 5.8035 5.8514 k = 0.2556 0.4426-0.0000 ( 8397 PWs) bands (ev): -11.0106 -11.0101 -10.9057 -10.9051 -9.6630 -9.6627 -9.5394 -9.5393 -9.4738 -9.4737 -9.4528 -9.4526 -6.3342 -6.3296 -6.1822 -6.1744 -2.0092 -1.9920 -1.8537 -1.8222 -1.7054 -1.5632 -1.5348 -1.4674 -0.7712 -0.7472 -0.6326 -0.5477 0.1597 0.2208 0.2512 0.4165 0.4795 0.5641 0.7745 0.8052 0.9001 1.0293 1.1553 1.2397 1.3782 1.4643 1.5667 1.6576 1.6894 1.9453 2.0089 2.0524 2.1145 2.2192 2.3240 2.3944 4.3600 4.3985 4.4410 4.4628 4.8062 4.8406 5.4922 5.5243 5.8005 5.8571 k = 0.2444 0.4234-0.0000 ( 8381 PWs) bands (ev): -11.0210 -11.0206 -10.9004 -10.8997 -9.6553 -9.6550 -9.5423 -9.5422 -9.4697 -9.4696 -9.4492 -9.4490 -6.3512 -6.3468 -6.1772 -6.1691 -2.0068 -1.9885 -1.8606 -1.8266 -1.6970 -1.5644 -1.5350 -1.4658 -0.7897 -0.7582 -0.6420 -0.5529 0.1782 0.2335 0.2688 0.4228 0.4899 0.5685 0.7986 0.8149 0.8855 1.0301 1.1463 1.2289 1.3747 1.4636 1.5641 1.6612 1.6848 1.9150 1.9948 2.0423 2.1096 2.2174 2.3315 2.3945 4.3828 4.4231 4.4652 4.4851 4.8307 4.8689 5.4703 5.5036 5.7937 5.8589 k = 0.2333 0.4041-0.0000 ( 8379 PWs) bands (ev): -11.0317 -11.0313 -10.8954 -10.8948 -9.6467 -9.6463 -9.5442 -9.5442 -9.4657 -9.4656 -9.4456 -9.4454 -6.3688 -6.3646 -6.1731 -6.1648 -2.0037 -1.9848 -1.8668 -1.8311 -1.6891 -1.5666 -1.5343 -1.4651 -0.8084 -0.7685 -0.6549 -0.5615 0.1960 0.2472 0.2909 0.4331 0.5009 0.5727 0.8064 0.8391 0.8768 1.0303 1.1380 1.2188 1.3688 1.4578 1.5667 1.6605 1.6812 1.8835 1.9791 2.0335 2.1041 2.2173 2.3386 2.3945 4.4080 4.4501 4.4920 4.5085 4.8569 4.8984 5.4491 5.4835 5.7835 5.8551 k = 0.2222 0.3849-0.0000 ( 8363 PWs) bands (ev): -11.0426 -11.0421 -10.8909 -10.8902 -9.6373 -9.6369 -9.5453 -9.5451 -9.4618 -9.4617 -9.4421 -9.4419 -6.3869 -6.3830 -6.1699 -6.1615 -1.9999 -1.9809 -1.8723 -1.8355 -1.6818 -1.5694 -1.5336 -1.4652 -0.8273 -0.7781 -0.6704 -0.5734 0.2120 0.2613 0.3185 0.4469 0.5122 0.5777 0.8026 0.8651 0.8801 1.0280 1.1340 1.2088 1.3597 1.4483 1.5740 1.6507 1.6832 1.8513 1.9625 2.0270 2.0986 2.2189 2.3453 2.3946 4.4346 4.4779 4.5220 4.5331 4.8841 4.9287 5.4289 5.4644 5.7706 5.8464 k = 0.2111 0.3657-0.0000 ( 8371 PWs) bands (ev): -11.0536 -11.0531 -10.8869 -10.8862 -9.6271 -9.6267 -9.5453 -9.5452 -9.4581 -9.4579 -9.4388 -9.4386 -6.4055 -6.4019 -6.1675 -6.1591 -1.9955 -1.9767 -1.8769 -1.8398 -1.6750 -1.5727 -1.5334 -1.4661 -0.8465 -0.7869 -0.6875 -0.5882 0.2259 0.2755 0.3509 0.4627 0.5239 0.5845 0.7949 0.8702 0.9088 1.0214 1.1365 1.1992 1.3466 1.4374 1.5849 1.6340 1.6882 1.8193 1.9454 2.0234 2.0937 2.2219 2.3513 2.3946 4.4611 4.5050 4.5553 4.5601 4.9118 4.9591 5.4098 5.4464 5.7554 5.8344 k = 0.2000 0.3464-0.0000 ( 8369 PWs) bands (ev): -11.0646 -11.0642 -10.8833 -10.8825 -9.6164 -9.6159 -9.5444 -9.5442 -9.4544 -9.4543 -9.4356 -9.4354 -6.4244 -6.4210 -6.1661 -6.1576 -1.9904 -1.9722 -1.8807 -1.8439 -1.6689 -1.5763 -1.5341 -1.4678 -0.8662 -0.7949 -0.7053 -0.6053 0.2385 0.2896 0.3864 0.4785 0.5366 0.5939 0.7870 0.8714 0.9401 1.0106 1.1449 1.1914 1.3294 1.4266 1.5983 1.6136 1.6931 1.7891 1.9288 2.0232 2.0898 2.2260 2.3566 2.3944 4.4860 4.5300 4.5868 4.5955 4.9397 4.9892 5.3921 5.4297 5.7383 5.8201 k = 0.1889 0.3272-0.0000 ( 8375 PWs) bands (ev): -11.0756 -11.0751 -10.8801 -10.8794 -9.6051 -9.6046 -9.5426 -9.5423 -9.4509 -9.4508 -9.4326 -9.4324 -6.4434 -6.4402 -6.1654 -6.1570 -1.9847 -1.9676 -1.8837 -1.8477 -1.6634 -1.5802 -1.5360 -1.4700 -0.8867 -0.8024 -0.7228 -0.6236 0.2506 0.3039 0.4231 0.4923 0.5512 0.6058 0.7811 0.8707 0.9673 0.9977 1.1536 1.1895 1.3096 1.4169 1.5879 1.6166 1.6942 1.7646 1.9137 2.0265 2.0874 2.2310 2.3610 2.3941 4.5080 4.5519 4.6196 4.6368 4.9672 5.0188 5.3758 5.4144 5.7194 5.8037 k = 0.1778 0.3079-0.0000 ( 8365 PWs) bands (ev): -11.0864 -11.0859 -10.8774 -10.8767 -9.5935 -9.5930 -9.5398 -9.5396 -9.4476 -9.4475 -9.4298 -9.4296 -6.4624 -6.4595 -6.1655 -6.1572 -1.9785 -1.9627 -1.8856 -1.8509 -1.6587 -1.5844 -1.5394 -1.4727 -0.9081 -0.8100 -0.7391 -0.6420 0.2626 0.3181 0.4593 0.5031 0.5684 0.6191 0.7785 0.8672 0.9780 0.9945 1.1559 1.1963 1.2910 1.4084 1.5622 1.6330 1.6869 1.7532 1.9009 2.0333 2.0865 2.2365 2.3643 2.3937 4.5265 4.5699 4.6562 4.6809 4.9941 5.0473 5.3612 5.4005 5.6992 5.7857 k = 0.1667 0.2887-0.0000 ( 8369 PWs) bands (ev): -11.0970 -11.0965 -10.8752 -10.8744 -9.5816 -9.5811 -9.5362 -9.5359 -9.4445 -9.4443 -9.4273 -9.4271 -6.4814 -6.4787 -6.1663 -6.1581 -1.9718 -1.9577 -1.8867 -1.8537 -1.6546 -1.5888 -1.5444 -1.4755 -0.9304 -0.8188 -0.7533 -0.6591 0.2751 0.3325 0.4928 0.5118 0.5877 0.6327 0.7794 0.8603 0.9666 1.0062 1.1547 1.1988 1.2837 1.4007 1.5360 1.6352 1.6855 1.7557 1.8917 2.0432 2.0872 2.2424 2.3662 2.3932 4.5413 4.5837 4.6962 4.7268 5.0200 5.0746 5.3484 5.3881 5.6779 5.7660 k = 0.1556 0.2694-0.0000 ( 8375 PWs) bands (ev): -11.1073 -11.1068 -10.8733 -10.8726 -9.5695 -9.5690 -9.5319 -9.5315 -9.4415 -9.4414 -9.4250 -9.4249 -6.5001 -6.4976 -6.1677 -6.1597 -1.9649 -1.9526 -1.8867 -1.8558 -1.6513 -1.5935 -1.5511 -1.4786 -0.9534 -0.8301 -0.7646 -0.6736 0.2884 0.3470 0.5151 0.5269 0.6080 0.6453 0.7827 0.8504 0.9559 1.0109 1.1537 1.1846 1.2958 1.3935 1.5111 1.6132 1.7071 1.7655 1.8870 2.0560 2.0897 2.2486 2.3666 2.3926 4.5523 4.5934 4.7386 4.7740 5.0446 5.1004 5.3375 5.3772 5.6557 5.7451 k = 0.1444 0.2502-0.0000 ( 8375 PWs) bands (ev): -11.1172 -11.1168 -10.8719 -10.8712 -9.5575 -9.5570 -9.5268 -9.5264 -9.4388 -9.4387 -9.4231 -9.4230 -6.5183 -6.5160 -6.1695 -6.1618 -1.9578 -1.9474 -1.8857 -1.8572 -1.6487 -1.5982 -1.5595 -1.4817 -0.9768 -0.8454 -0.7720 -0.6845 0.3024 0.3616 0.5230 0.5516 0.6284 0.6563 0.7858 0.8385 0.9493 1.0074 1.1462 1.1668 1.3180 1.3865 1.4894 1.5843 1.7383 1.7790 1.8881 2.0707 2.0942 2.2547 2.3654 2.3919 4.5594 4.5988 4.7827 4.8219 5.0678 5.1246 5.3289 5.3678 5.6330 5.7232 k = 0.1333 0.2309-0.0000 ( 8355 PWs) bands (ev): -11.1267 -11.1262 -10.8707 -10.8701 -9.5456 -9.5451 -9.5211 -9.5208 -9.4364 -9.4363 -9.4216 -9.4214 -6.5360 -6.5339 -6.1718 -6.1645 -1.9508 -1.9424 -1.8837 -1.8577 -1.6469 -1.6029 -1.5692 -1.4851 -1.0001 -0.8648 -0.7754 -0.6916 0.3174 0.3765 0.5304 0.5725 0.6475 0.6664 0.7851 0.8262 0.9477 0.9969 1.1195 1.1644 1.3377 1.3826 1.4721 1.5562 1.7726 1.7963 1.8960 2.0859 2.1017 2.2607 2.3625 2.3910 4.5626 4.5999 4.8277 4.8699 5.0895 5.1471 5.3225 5.3600 5.6100 5.7005 k = 0.1222 0.2117-0.0000 ( 8365 PWs) bands (ev): -11.1356 -11.1352 -10.8699 -10.8693 -9.5339 -9.5334 -9.5150 -9.5146 -9.4342 -9.4341 -9.4204 -9.4203 -6.5530 -6.5511 -6.1744 -6.1674 -1.9442 -1.9375 -1.8804 -1.8573 -1.6460 -1.6072 -1.5800 -1.4887 -1.0227 -0.8874 -0.7755 -0.6952 0.3334 0.3915 0.5387 0.5888 0.6613 0.6783 0.7785 0.8157 0.9496 0.9818 1.0877 1.1644 1.3422 1.3905 1.4588 1.5325 1.8034 1.8214 1.9115 2.0979 2.1151 2.2663 2.3579 2.3899 4.5620 4.5969 4.8730 4.9176 5.1096 5.1679 5.3186 5.3537 5.5871 5.6772 k = 0.1111 0.1925-0.0000 ( 8363 PWs) bands (ev): -11.1440 -11.1436 -10.8694 -10.8687 -9.5225 -9.5221 -9.5085 -9.5081 -9.4324 -9.4323 -9.4196 -9.4195 -6.5690 -6.5673 -6.1772 -6.1707 -1.9383 -1.9329 -1.8759 -1.8559 -1.6463 -1.6107 -1.5916 -1.4928 -1.0441 -0.9120 -0.7729 -0.6961 0.3503 0.4068 0.5481 0.6011 0.6663 0.6948 0.7665 0.8089 0.9473 0.9671 1.0571 1.1610 1.3364 1.4045 1.4475 1.5168 1.8281 1.8550 1.9353 2.1070 2.1335 2.2715 2.3518 2.3884 4.5577 4.5898 4.9180 4.9644 5.1281 5.1870 5.3172 5.3489 5.5645 5.6538 k = 0.1000 0.1732-0.0000 ( 8353 PWs) bands (ev): -11.1518 -11.1514 -10.8690 -10.8685 -9.5117 -9.5112 -9.5017 -9.5012 -9.4308 -9.4307 -9.4192 -9.4192 -6.5841 -6.5826 -6.1801 -6.1741 -1.9331 -1.9289 -1.8702 -1.8535 -1.6480 -1.6130 -1.6034 -1.4975 -1.0637 -0.9374 -0.7682 -0.6951 0.3682 0.4224 0.5585 0.6102 0.6653 0.7122 0.7514 0.8064 0.9306 0.9574 1.0322 1.1516 1.3315 1.4129 1.4390 1.5104 1.8538 1.8887 1.9674 2.1156 2.1538 2.2758 2.3444 2.3863 4.5501 4.5792 4.9625 5.0100 5.1450 5.2046 5.3183 5.3456 5.5426 5.6304 k = 0.0889 0.1540-0.0000 ( 8369 PWs) bands (ev): -11.1588 -11.1585 -10.8689 -10.8683 -9.5014 -9.5009 -9.4947 -9.4943 -9.4297 -9.4296 -9.4193 -9.4193 -6.5980 -6.5967 -6.1830 -6.1775 -1.9288 -1.9255 -1.8635 -1.8500 -1.6513 -1.6176 -1.6115 -1.5028 -1.0812 -0.9628 -0.7619 -0.6931 0.3870 0.4385 0.5688 0.6167 0.6610 0.7225 0.7417 0.8077 0.9074 0.9408 1.0164 1.1351 1.3312 1.4124 1.4361 1.5106 1.8825 1.9199 2.0057 2.1245 2.1744 2.2789 2.3361 2.3833 4.5398 4.5656 5.0059 5.0538 5.1606 5.2208 5.3217 5.3438 5.5215 5.6073 k = 0.0778 0.1347-0.0000 ( 8375 PWs) bands (ev): -11.1652 -11.1649 -10.8689 -10.8684 -9.4918 -9.4913 -9.4877 -9.4873 -9.4288 -9.4287 -9.4199 -9.4198 -6.6106 -6.6094 -6.1858 -6.1809 -1.9253 -1.9227 -1.8559 -1.8455 -1.6559 -1.6291 -1.6109 -1.5090 -1.0961 -0.9876 -0.7543 -0.6907 0.4067 0.4553 0.5773 0.6218 0.6556 0.7103 0.7540 0.8114 0.8831 0.9160 1.0060 1.1124 1.3350 1.4103 1.4352 1.5133 1.9140 1.9492 2.0473 2.1335 2.1946 2.2801 2.3274 2.3793 4.5274 4.5498 5.0481 5.0949 5.1749 5.2361 5.3270 5.3437 5.5016 5.5846 k = 0.0667 0.1155-0.0000 ( 8367 PWs) bands (ev): -11.1708 -11.1705 -10.8689 -10.8685 -9.4829 -9.4825 -9.4808 -9.4805 -9.4284 -9.4283 -9.4209 -9.4209 -6.6218 -6.6208 -6.1883 -6.1840 -1.9225 -1.9207 -1.8478 -1.8404 -1.6613 -1.6409 -1.6081 -1.5158 -1.1081 -1.0113 -0.7459 -0.6885 0.4273 0.4729 0.5818 0.6269 0.6498 0.6944 0.7711 0.8163 0.8598 0.8893 0.9950 1.0850 1.3414 1.4123 1.4331 1.5154 1.9472 1.9770 2.0895 2.1427 2.2138 2.2784 2.3196 2.3740 4.5138 4.5328 5.0885 5.1324 5.1881 5.2512 5.3332 5.3458 5.4833 5.5623 k = 0.0556 0.0962-0.0000 ( 8373 PWs) bands (ev): -11.1755 -11.1753 -10.8690 -10.8687 -9.4750 -9.4747 -9.4740 -9.4737 -9.4284 -9.4283 -9.4224 -9.4223 -6.6315 -6.6306 -6.1906 -6.1870 -1.9203 -1.9191 -1.8396 -1.8348 -1.6670 -1.6521 -1.6039 -1.5235 -1.1169 -1.0335 -0.7371 -0.6869 0.4487 0.4914 0.5815 0.6322 0.6424 0.6806 0.7880 0.8215 0.8394 0.8655 0.9812 1.0545 1.3491 1.4192 1.4296 1.5154 1.9804 2.0031 2.1300 2.1523 2.2313 2.2726 2.3138 2.3670 4.5000 4.5157 5.1271 5.1650 5.2002 5.2668 5.3391 5.3505 5.4677 5.5407 k = 0.0444 0.0770-0.0000 ( 8359 PWs) bands (ev): -11.1795 -11.1793 -10.8691 -10.8688 -9.4683 -9.4681 -9.4674 -9.4672 -9.4287 -9.4286 -9.4243 -9.4242 -6.6395 -6.6388 -6.1925 -6.1896 -1.9187 -1.9180 -1.8319 -1.8291 -1.6726 -1.6623 -1.5985 -1.5318 -1.1224 -1.0538 -0.7281 -0.6864 0.4706 0.5107 0.5784 0.6319 0.6362 0.6689 0.8022 0.8213 0.8291 0.8496 0.9646 1.0225 1.3577 1.4245 1.4301 1.5130 2.0119 2.0270 2.1571 2.1725 2.2455 2.2642 2.3100 2.3580 4.4871 4.4994 5.1632 5.1908 5.2114 5.2837 5.3443 5.3565 5.4565 5.5197 k = 0.0333 0.0577-0.0000 ( 8369 PWs) bands (ev): -11.1826 -11.1824 -10.8693 -10.8690 -9.4625 -9.4623 -9.4615 -9.4613 -9.4294 -9.4293 -9.4265 -9.4264 -6.6458 -6.6453 -6.1940 -6.1917 -1.9175 -1.9172 -1.8251 -1.8238 -1.6777 -1.6710 -1.5921 -1.5406 -1.1245 -1.0720 -0.7193 -0.6870 0.4927 0.5308 0.5746 0.6216 0.6344 0.6565 0.8072 0.8117 0.8371 0.8480 0.9462 0.9899 1.3668 1.4185 1.4427 1.5082 2.0397 2.0479 2.1668 2.2069 2.2448 2.2656 2.3069 2.3465 4.4761 4.4852 5.1955 5.2091 5.2225 5.3002 5.3496 5.3614 5.4529 5.4997 k = 0.0222 0.0385-0.0000 ( 8371 PWs) bands (ev): -11.1848 -11.1847 -10.8694 -10.8692 -9.4576 -9.4575 -9.4568 -9.4567 -9.4303 -9.4302 -9.4287 -9.4286 -6.6504 -6.6500 -6.1949 -6.1934 -1.9168 -1.9167 -1.8198 -1.8194 -1.6818 -1.6779 -1.5848 -1.5497 -1.1234 -1.0878 -0.7111 -0.6891 0.5142 0.5503 0.5714 0.6124 0.6281 0.6412 0.8047 0.8059 0.8522 0.8584 0.9267 0.9580 1.3761 1.4113 1.4561 1.5012 2.0616 2.0646 2.1759 2.2290 2.2412 2.2760 2.3036 2.3322 4.4679 4.4739 5.2176 5.2203 5.2394 5.3098 5.3559 5.3657 5.4588 5.4816 k = 0.0111 0.0192-0.0000 ( 8361 PWs) bands (ev): -11.1861 -11.1860 -10.8694 -10.8693 -9.4542 -9.4541 -9.4535 -9.4535 -9.4311 -9.4311 -9.4306 -9.4306 -6.6531 -6.6529 -6.1954 -6.1946 -1.9164 -1.9164 -1.8164 -1.8164 -1.6842 -1.6825 -1.5767 -1.5590 -1.1190 -1.1010 -0.7038 -0.6926 0.5338 0.5584 0.5780 0.6061 0.6197 0.6239 0.8027 0.8029 0.8695 0.8765 0.9071 0.9278 1.3855 1.4033 1.4692 1.4921 2.0754 2.0758 2.1867 2.2148 2.2687 2.2855 2.2991 2.3146 4.4633 4.4662 5.2260 5.2262 5.2641 5.3045 5.3649 5.3704 5.4661 5.4673 k = 0.0000 0.0000 0.0000 ( 8361 PWs) bands (ev): -11.1865 -11.1865 -10.8694 -10.8694 -9.4529 -9.4529 -9.4523 -9.4523 -9.4315 -9.4315 -9.4313 -9.4313 -6.6539 -6.6539 -6.1953 -6.1953 -1.9162 -1.9162 -1.8153 -1.8153 -1.6846 -1.6846 -1.5680 -1.5680 -1.1115 -1.1115 -0.6976 -0.6976 0.5495 0.5495 0.5959 0.5959 0.6149 0.6149 0.8021 0.8021 0.8878 0.8878 0.9002 0.9002 1.3947 1.3947 1.4814 1.4814 2.0799 2.0799 2.1999 2.1999 2.2931 2.2931 2.2936 2.2936 4.4626 4.4626 5.2281 5.2281 5.2874 5.2874 5.3713 5.3713 5.4614 5.4614 k = 0.0000 0.0000 0.0000 ( 8361 PWs) bands (ev): -11.1865 -11.1865 -10.8694 -10.8694 -9.4529 -9.4529 -9.4523 -9.4523 -9.4315 -9.4315 -9.4313 -9.4313 -6.6539 -6.6539 -6.1953 -6.1953 -1.9162 -1.9162 -1.8153 -1.8153 -1.6846 -1.6846 -1.5680 -1.5680 -1.1115 -1.1115 -0.6976 -0.6976 0.5495 0.5495 0.5959 0.5959 0.6149 0.6149 0.8021 0.8021 0.8878 0.8878 0.9002 0.9002 1.3947 1.3947 1.4814 1.4814 2.0799 2.0799 2.1999 2.1999 2.2931 2.2931 2.2936 2.2936 4.4626 4.4626 5.2281 5.2281 5.2874 5.2874 5.3713 5.3713 5.4614 5.4614 k = 0.0000 0.0000 0.0219 ( 8361 PWs) bands (ev): -11.1862 -11.1861 -10.8699 -10.8698 -9.4544 -9.4539 -9.4513 -9.4507 -9.4331 -9.4329 -9.4299 -9.4298 -6.6535 -6.6531 -6.1962 -6.1955 -1.9407 -1.8917 -1.8410 -1.7899 -1.7118 -1.6571 -1.5958 -1.5406 -1.1143 -1.1070 -0.7071 -0.6889 0.5236 0.5767 0.5886 0.5901 0.6007 0.6411 0.7779 0.8270 0.8773 0.8932 0.9007 0.9080 1.3900 1.4000 1.4719 1.4915 2.0777 2.0830 2.1929 2.2068 2.2868 2.2878 2.2974 2.2983 4.4594 4.4672 5.1883 5.2662 5.2721 5.2972 5.3309 5.4095 5.4185 5.4721 k = 0.0000 0.0000 0.0437 ( 8367 PWs) bands (ev): -11.1851 -11.1850 -10.8712 -10.8711 -9.4559 -9.4553 -9.4497 -9.4491 -9.4347 -9.4346 -9.4284 -9.4283 -6.6519 -6.6510 -6.1982 -6.1968 -1.9650 -1.8672 -1.8671 -1.7652 -1.7385 -1.6295 -1.6239 -1.5138 -1.1156 -1.1009 -0.7174 -0.6813 0.4993 0.5671 0.5789 0.6031 0.6052 0.6688 0.7547 0.8525 0.8692 0.8872 0.9157 0.9161 1.3856 1.4064 1.4633 1.5024 2.0764 2.0869 2.1861 2.2134 2.2772 2.2826 2.2982 2.3034 4.4575 4.4731 5.1469 5.2508 5.2886 5.3022 5.3023 5.3730 5.4454 5.4465 k = 0.0000 0.0000 0.0656 ( 8367 PWs) bands (ev): -11.1833 -11.1831 -10.8735 -10.8733 -9.4573 -9.4567 -9.4480 -9.4474 -9.4364 -9.4362 -9.4270 -9.4268 -6.6491 -6.6478 -6.2014 -6.1993 -1.9889 -1.8932 -1.8429 -1.7647 -1.7412 -1.6520 -1.6019 -1.4876 -1.1152 -1.0933 -0.7284 -0.6748 0.4765 0.5458 0.5672 0.6035 0.6346 0.6975 0.7324 0.8632 0.8785 0.8827 0.9240 0.9327 1.3814 1.4139 1.4554 1.5141 2.0759 2.0918 2.1796 2.2197 2.2647 2.2773 2.2963 2.3084 4.4572 4.4803 5.1043 5.2233 5.2447 5.3031 5.3251 5.3362 5.4229 5.4788 k = 0.0000 0.0000 0.0875 ( 8367 PWs) bands (ev): -11.1808 -11.1806 -10.8766 -10.8764 -9.4586 -9.4580 -9.4463 -9.4457 -9.4381 -9.4379 -9.4256 -9.4254 -6.6451 -6.6433 -6.2057 -6.2029 -2.0123 -1.9193 -1.8189 -1.7902 -1.7181 -1.6801 -1.5745 -1.4623 -1.1133 -1.0842 -0.7397 -0.6696 0.4553 0.5265 0.5538 0.6021 0.6648 0.7113 0.7273 0.8591 0.8800 0.9047 0.9315 0.9511 1.3771 1.4230 1.4483 1.5265 2.0763 2.0976 2.1733 2.2252 2.2496 2.2721 2.2919 2.3133 4.4585 4.4888 5.0607 5.1901 5.1996 5.2753 5.3002 5.3679 5.4011 5.5095 k = 0.0000 0.0000 0.1093 ( 8361 PWs) bands (ev): -11.1775 -11.1773 -10.8805 -10.8803 -9.4597 -9.4592 -9.4445 -9.4439 -9.4398 -9.4396 -9.4242 -9.4241 -6.6400 -6.6377 -6.2110 -6.2076 -2.0351 -1.9451 -1.8148 -1.7954 -1.7079 -1.6961 -1.5475 -1.4379 -1.1099 -1.0737 -0.7514 -0.6657 0.4358 0.5092 0.5392 0.5994 0.6913 0.6953 0.7578 0.8566 0.8791 0.9309 0.9382 0.9706 1.3723 1.4339 1.4419 1.5396 2.0774 2.1043 2.1674 2.2297 2.2323 2.2668 2.2852 2.3181 4.4615 4.4986 5.0165 5.1523 5.1535 5.2240 5.2941 5.3806 5.3973 5.5375 k = 0.0000 0.0000 0.1312 ( 8373 PWs) bands (ev): -11.1736 -11.1733 -10.8853 -10.8850 -9.4608 -9.4603 -9.4427 -9.4421 -9.4415 -9.4413 -9.4230 -9.4229 -6.6337 -6.6310 -6.2174 -6.2133 -2.0571 -1.9705 -1.8385 -1.7725 -1.7352 -1.6752 -1.5208 -1.4145 -1.1051 -1.0621 -0.7634 -0.6632 0.4180 0.4940 0.5238 0.5959 0.6725 0.7256 0.7888 0.8552 0.8803 0.9441 0.9569 0.9906 1.3671 1.4362 1.4466 1.5533 2.0792 2.1120 2.1619 2.2131 2.2330 2.2616 2.2766 2.3226 4.4665 4.5098 4.9720 5.1068 5.1110 5.1716 5.2848 5.3606 5.4245 5.5627 k = 0.0000 0.0000 0.1531 ( 8385 PWs) bands (ev): -11.1689 -11.1686 -10.8909 -10.8905 -9.4618 -9.4614 -9.4432 -9.4430 -9.4409 -9.4403 -9.4219 -9.4218 -6.6263 -6.6232 -6.2248 -6.2202 -2.0782 -1.9954 -1.8611 -1.7620 -1.7503 -1.6557 -1.4948 -1.3923 -1.0990 -1.0493 -0.7754 -0.6622 0.4018 0.4808 0.5081 0.5920 0.6548 0.7547 0.8201 0.8548 0.8836 0.9495 0.9825 1.0109 1.3612 1.4312 1.4612 1.5676 2.0818 2.1206 2.1567 2.1924 2.2347 2.2563 2.2666 2.3269 4.4735 4.5225 4.9276 5.0600 5.0672 5.1185 5.2727 5.3404 5.4493 5.5852 k = 0.0000 0.0000 0.1749 ( 8379 PWs) bands (ev): -11.1636 -11.1632 -10.8972 -10.8967 -9.4627 -9.4623 -9.4449 -9.4447 -9.4391 -9.4385 -9.4208 -9.4208 -6.6178 -6.6143 -6.2332 -6.2280 -2.0982 -2.0196 -1.8825 -1.7881 -1.7289 -1.6375 -1.4696 -1.3713 -1.0917 -1.0355 -0.7873 -0.6627 0.3872 0.4699 0.4923 0.5882 0.6384 0.7816 0.8515 0.8552 0.8888 0.9552 1.0074 1.0309 1.3547 1.4267 1.4777 1.5824 2.0850 2.1300 2.1518 2.1708 2.2347 2.2510 2.2555 2.3308 4.4827 4.5366 4.8837 5.0134 5.0221 5.0652 5.2579 5.3196 5.4719 5.6050 k = 0.0000 0.0000 0.1968 ( 8373 PWs) bands (ev): -11.1577 -11.1573 -10.9042 -10.9037 -9.4635 -9.4631 -9.4465 -9.4464 -9.4373 -9.4367 -9.4199 -9.4198 -6.6084 -6.6045 -6.2426 -6.2368 -2.1172 -2.0430 -1.9026 -1.8133 -1.7085 -1.6209 -1.4452 -1.3516 -1.0834 -1.0210 -0.7992 -0.6646 0.3743 0.4610 0.4768 0.5847 0.6231 0.8042 0.8563 0.8827 0.8957 0.9626 1.0314 1.0505 1.3475 1.4226 1.4959 1.5976 2.0889 2.1403 2.1473 2.1488 2.2326 2.2437 2.2458 2.3344 4.4943 4.5522 4.8408 4.9676 4.9764 5.0121 5.2406 5.2978 5.4925 5.6223 k = 0.0000 0.0000 0.2187 ( 8373 PWs) bands (ev): -11.1511 -11.1506 -10.9119 -10.9113 -9.4642 -9.4638 -9.4482 -9.4480 -9.4355 -9.4350 -9.4190 -9.4190 -6.5980 -6.5937 -6.2528 -6.2466 -2.1349 -2.0654 -1.9213 -1.8375 -1.6890 -1.6058 -1.4218 -1.3332 -1.0741 -1.0057 -0.8110 -0.6679 0.3630 0.4542 0.4616 0.5820 0.6088 0.8207 0.8580 0.9041 0.9134 0.9734 1.0542 1.0693 1.3398 1.4188 1.5155 1.6129 2.0933 2.1270 2.1432 2.1514 2.2284 2.2317 2.2405 2.3374 4.5083 4.5693 4.7992 4.9229 4.9309 4.9598 5.2207 5.2748 5.5111 5.6371 k = 0.0000 0.0000 0.2405 ( 8385 PWs) bands (ev): -11.1439 -11.1434 -10.9202 -10.9196 -9.4647 -9.4643 -9.4498 -9.4496 -9.4338 -9.4333 -9.4183 -9.4183 -6.5867 -6.5820 -6.2639 -6.2573 -2.1513 -2.0867 -1.9385 -1.8605 -1.6706 -1.5923 -1.3995 -1.3164 -1.0641 -0.9898 -0.8225 -0.6727 0.3533 0.4470 0.4493 0.5804 0.5956 0.8293 0.8605 0.9136 0.9435 0.9889 1.0756 1.0871 1.3317 1.4151 1.5362 1.6282 2.0983 2.1058 2.1393 2.1632 2.2197 2.2219 2.2352 2.3399 4.5247 4.5879 4.7594 4.8800 4.8862 4.9087 5.1984 5.2504 5.5279 5.6497 k = 0.0000 0.0000 0.2624 ( 8361 PWs) bands (ev): -11.1362 -11.1357 -10.9290 -10.9284 -9.4651 -9.4648 -9.4513 -9.4512 -9.4321 -9.4316 -9.4177 -9.4177 -6.5746 -6.5695 -6.2758 -6.2688 -2.1662 -2.1068 -1.9541 -1.8823 -1.6533 -1.5804 -1.3784 -1.3012 -1.0535 -0.9734 -0.8338 -0.6788 0.3451 0.4331 0.4464 0.5800 0.5832 0.8303 0.8637 0.9236 0.9726 1.0088 1.0953 1.1038 1.3236 1.4112 1.5577 1.6433 2.0859 2.1038 2.1359 2.1756 2.2080 2.2131 2.2298 2.3416 4.5437 4.6077 4.7219 4.8395 4.8432 4.8594 5.1739 5.2247 5.5432 5.6602 k = 0.0000 0.0000 0.2843 ( 8373 PWs) bands (ev): -11.1279 -11.1273 -10.9384 -10.9377 -9.4655 -9.4651 -9.4528 -9.4527 -9.4304 -9.4299 -9.4173 -9.4172 -6.5618 -6.5563 -6.2884 -6.2811 -2.1797 -2.1257 -1.9681 -1.9027 -1.6372 -1.5702 -1.3587 -1.2876 -1.0424 -0.9566 -0.8449 -0.6862 0.3384 0.4199 0.4452 0.5717 0.5811 0.8249 0.8677 0.9336 1.0005 1.0316 1.1132 1.1193 1.3160 1.4070 1.5795 1.6578 2.0678 2.1096 2.1328 2.1885 2.1969 2.2020 2.2244 2.3426 4.5652 4.6283 4.6870 4.8022 4.8022 4.8122 5.1473 5.1975 5.5571 5.6690 k = 0.0000 0.0000 0.3061 ( 8355 PWs) bands (ev): -11.1191 -11.1185 -10.9482 -10.9475 -9.4657 -9.4654 -9.4543 -9.4541 -9.4288 -9.4283 -9.4169 -9.4169 -6.5483 -6.5424 -6.3017 -6.2941 -2.1916 -2.1431 -1.9803 -1.9216 -1.6223 -1.5616 -1.3403 -1.2757 -1.0310 -0.9395 -0.8558 -0.6948 0.3332 0.4075 0.4456 0.5608 0.5840 0.8148 0.8726 0.9429 1.0270 1.0555 1.1290 1.1333 1.3093 1.4023 1.6013 1.6716 2.0519 2.1158 2.1302 2.1866 2.1888 2.2019 2.2189 2.3427 4.5891 4.6483 4.6552 4.7638 4.7677 4.7700 5.1187 5.1691 5.5700 5.6762 k = 0.0000 0.0000 0.3280 ( 8343 PWs) bands (ev): -11.1099 -11.1093 -10.9584 -10.9577 -9.4657 -9.4655 -9.4556 -9.4555 -9.4273 -9.4268 -9.4167 -9.4167 -6.5341 -6.5278 -6.3156 -6.3078 -2.2019 -2.1591 -1.9908 -1.9390 -1.6086 -1.5547 -1.3233 -1.2657 -1.0193 -0.9221 -0.8665 -0.7047 0.3294 0.3958 0.4475 0.5505 0.5886 0.8013 0.8783 0.9508 1.0519 1.0791 1.1426 1.1458 1.3042 1.3968 1.6225 1.6843 2.0389 2.1223 2.1282 2.1736 2.1770 2.2134 2.2154 2.3419 4.6153 4.6269 4.6636 4.7262 4.7286 4.7474 5.0884 5.1394 5.5819 5.6822 k = 0.0000 0.0000 0.3499 ( 8367 PWs) bands (ev): -11.1002 -11.0996 -10.9689 -10.9682 -9.4657 -9.4655 -9.4569 -9.4568 -9.4258 -9.4254 -9.4167 -9.4166 -6.5194 -6.5128 -6.3301 -6.3221 -2.2104 -2.1735 -1.9995 -1.9548 -1.5962 -1.5493 -1.3079 -1.2577 -1.0076 -0.9045 -0.8770 -0.7156 0.3270 0.3850 0.4507 0.5407 0.5952 0.7853 0.8850 0.9565 1.0748 1.1014 1.1537 1.1567 1.3011 1.3904 1.6428 1.6956 2.0291 2.1268 2.1291 2.1568 2.1683 2.2077 2.2291 2.3399 4.6025 4.6436 4.6646 4.6883 4.6970 4.7441 5.0565 5.1086 5.5931 5.6871 k = 0.0000 0.0000 0.3717 ( 8367 PWs) bands (ev): -11.0902 -11.0895 -10.9798 -10.9790 -9.4655 -9.4654 -9.4582 -9.4581 -9.4244 -9.4240 -9.4167 -9.4166 -6.5043 -6.4974 -6.3450 -6.3369 -2.2173 -2.1864 -2.0063 -1.9688 -1.5850 -1.5455 -1.2940 -1.2515 -0.9959 -0.8874 -0.8868 -0.7276 0.3259 0.3750 0.4551 0.5313 0.6038 0.7677 0.8926 0.9598 1.0957 1.1215 1.1622 1.1659 1.3006 1.3830 1.6616 1.7053 2.0228 2.1261 2.1359 2.1387 2.1605 2.2018 2.2426 2.3368 4.5823 4.6514 4.6543 4.6694 4.6739 4.7604 5.0233 5.0768 5.6038 5.6913 k = 0.0000 0.0000 0.3936 ( 8349 PWs) bands (ev): -11.0798 -11.0791 -10.9908 -10.9901 -9.4653 -9.4651 -9.4593 -9.4593 -9.4231 -9.4228 -9.4169 -9.4168 -6.4887 -6.4815 -6.3604 -6.3522 -2.2224 -2.1975 -2.0112 -1.9811 -1.5751 -1.5432 -1.2818 -1.2473 -0.9843 -0.8978 -0.8692 -0.7405 0.3260 0.3658 0.4604 0.5221 0.6143 0.7490 0.9010 0.9602 1.1144 1.1391 1.1681 1.1731 1.3029 1.3746 1.6786 1.7130 2.0205 2.1199 2.1261 2.1429 2.1536 2.1959 2.2559 2.3324 4.5667 4.6246 4.6348 4.6461 4.7059 4.7857 4.9889 5.0443 5.6142 5.6910 k = 0.0000 0.0000 0.4155 ( 8343 PWs) bands (ev): -11.0691 -11.0684 -11.0020 -11.0013 -9.4649 -9.4648 -9.4604 -9.4604 -9.4219 -9.4216 -9.4173 -9.4171 -6.4729 -6.4655 -6.3761 -6.3679 -2.2256 -2.2069 -2.0142 -1.9915 -1.5665 -1.5424 -1.2712 -1.2450 -0.9728 -0.9081 -0.8516 -0.7544 0.3273 0.3575 0.4665 0.5133 0.6267 0.7298 0.9099 0.9578 1.1306 1.1537 1.1712 1.1782 1.3078 1.3652 1.6931 1.7186 2.0221 2.1009 2.1268 2.1474 2.1498 2.1897 2.2687 2.3268 4.5559 4.5996 4.6202 4.6276 4.7393 4.8147 4.9536 5.0112 5.6243 5.6825 k = 0.0000 0.0000 0.4373 ( 8332 PWs) bands (ev): -11.0582 -11.0575 -11.0133 -11.0125 -9.4644 -9.4643 -9.4614 -9.4614 -9.4209 -9.4205 -9.4177 -9.4175 -6.4568 -6.4492 -6.3920 -6.3838 -2.2271 -2.2146 -2.0153 -2.0001 -1.5591 -1.5430 -1.2623 -1.2447 -0.9616 -0.9185 -0.8342 -0.7691 0.3298 0.3501 0.4733 0.5047 0.6408 0.7106 0.9193 0.9530 1.1443 1.1652 1.1715 1.1810 1.3150 1.3551 1.7049 1.7216 2.0277 2.0824 2.1283 2.1421 2.1568 2.1834 2.2808 2.3200 4.5501 4.5793 4.6094 4.6139 4.7739 4.8456 4.9178 4.9778 5.6344 5.6734 k = 0.0000 0.0000 0.4592 ( 8332 PWs) bands (ev): -11.0471 -11.0464 -11.0246 -11.0239 -9.4638 -9.4637 -9.4623 -9.4622 -9.4199 -9.4196 -9.4183 -9.4181 -6.4406 -6.4328 -6.4082 -6.4000 -2.2267 -2.2204 -2.0144 -2.0068 -1.5531 -1.5450 -1.2551 -1.2463 -0.9505 -0.9290 -0.8172 -0.7845 0.3334 0.3435 0.4806 0.4964 0.6565 0.6917 0.9288 0.9461 1.1553 1.1690 1.1736 1.1813 1.3239 1.3446 1.7137 1.7220 2.0371 2.0651 2.1306 2.1375 2.1636 2.1770 2.2922 2.3118 4.5495 4.5642 4.6031 4.6052 4.8093 4.8778 4.8815 4.9442 5.6443 5.6639 k = 0.0000 0.0000 0.4810 ( 8344 PWs) bands (ev): -11.0359 -11.0359 -11.0352 -11.0352 -9.4631 -9.4631 -9.4630 -9.4630 -9.4191 -9.4191 -9.4188 -9.4188 -6.4244 -6.4244 -6.4164 -6.4164 -2.2245 -2.2245 -2.0116 -2.0116 -1.5484 -1.5484 -1.2498 -1.2498 -0.9397 -0.9397 -0.8006 -0.8006 0.3380 0.3380 0.4883 0.4883 0.6736 0.6736 0.9379 0.9379 1.1635 1.1635 1.1789 1.1789 1.3340 1.3340 1.7194 1.7194 2.0498 2.0498 2.1337 2.1337 2.1704 2.1704 2.3026 2.3026 4.5542 4.5542 4.6016 4.6016 4.8453 4.8453 4.9108 4.9108 5.6542 5.6542 k = 0.0000 0.0000 0.4810 ( 8344 PWs) bands (ev): -11.0359 -11.0359 -11.0352 -11.0352 -9.4631 -9.4631 -9.4630 -9.4630 -9.4191 -9.4191 -9.4188 -9.4188 -6.4244 -6.4244 -6.4164 -6.4164 -2.2245 -2.2245 -2.0116 -2.0116 -1.5484 -1.5484 -1.2498 -1.2498 -0.9397 -0.9397 -0.8006 -0.8006 0.3380 0.3380 0.4883 0.4883 0.6736 0.6736 0.9379 0.9379 1.1635 1.1635 1.1789 1.1789 1.3340 1.3340 1.7194 1.7194 2.0498 2.0498 2.1337 2.1337 2.1704 2.1704 2.3026 2.3026 4.5542 4.5542 4.6016 4.6016 4.8453 4.8453 4.9108 4.9108 5.6542 5.6542 k = 0.0192 0.0111 0.4810 ( 8350 PWs) bands (ev): -11.0356 -11.0356 -11.0349 -11.0349 -9.4634 -9.4634 -9.4633 -9.4633 -9.4194 -9.4194 -9.4192 -9.4192 -6.4238 -6.4238 -6.4158 -6.4158 -2.2237 -2.2237 -2.0108 -2.0108 -1.5487 -1.5487 -1.2505 -1.2505 -0.9394 -0.9394 -0.7998 -0.7998 0.3379 0.3379 0.4881 0.4881 0.6738 0.6738 0.9384 0.9384 1.1551 1.1551 1.1857 1.1857 1.3338 1.3338 1.7196 1.7196 2.0497 2.0497 2.1333 2.1333 2.1680 2.1680 2.3005 2.3005 4.5534 4.5534 4.6025 4.6025 4.8472 4.8472 4.9130 4.9130 5.6546 5.6546 k = 0.0385 0.0222 0.4810 ( 8338 PWs) bands (ev): -11.0348 -11.0348 -11.0341 -11.0341 -9.4644 -9.4644 -9.4643 -9.4643 -9.4205 -9.4205 -9.4202 -9.4202 -6.4220 -6.4220 -6.4140 -6.4140 -2.2215 -2.2215 -2.0087 -2.0087 -1.5496 -1.5496 -1.2525 -1.2525 -0.9386 -0.9386 -0.7977 -0.7977 0.3379 0.3379 0.4875 0.4875 0.6743 0.6743 0.9397 0.9397 1.1408 1.1408 1.1953 1.1953 1.3331 1.3331 1.7203 1.7203 2.0496 2.0496 2.1319 2.1319 2.1611 2.1611 2.2946 2.2946 4.5514 4.5514 4.6048 4.6048 4.8530 4.8530 4.9196 4.9196 5.6561 5.6561 k = 0.0577 0.0333 0.4810 ( 8350 PWs) bands (ev): -11.0335 -11.0335 -11.0327 -11.0327 -9.4661 -9.4661 -9.4659 -9.4659 -9.4223 -9.4223 -9.4220 -9.4220 -6.4190 -6.4190 -6.4111 -6.4111 -2.2177 -2.2177 -2.0051 -2.0051 -1.5511 -1.5511 -1.2557 -1.2557 -0.9373 -0.9373 -0.7943 -0.7943 0.3378 0.3378 0.4866 0.4866 0.6751 0.6751 0.9418 0.9418 1.1254 1.1254 1.2034 1.2034 1.3319 1.3319 1.7211 1.7211 2.0493 2.0493 2.1283 2.1283 2.1514 2.1514 2.2849 2.2849 4.5491 4.5491 4.6082 4.6082 4.8622 4.8622 4.9298 4.9298 5.6588 5.6588 k = 0.0769 0.0444 0.4810 ( 8356 PWs) bands (ev): -11.0316 -11.0316 -11.0308 -11.0308 -9.4686 -9.4686 -9.4683 -9.4683 -9.4246 -9.4246 -9.4243 -9.4243 -6.4149 -6.4149 -6.4070 -6.4070 -2.2125 -2.2125 -2.0003 -2.0003 -1.5530 -1.5530 -1.2600 -1.2600 -0.9356 -0.9356 -0.7898 -0.7898 0.3376 0.3376 0.4855 0.4855 0.6760 0.6760 0.9442 0.9442 1.1101 1.1101 1.2098 1.2098 1.3300 1.3300 1.7216 1.7216 2.0488 2.0488 2.1189 2.1189 2.1432 2.1432 2.2721 2.2721 4.5472 4.5472 4.6123 4.6123 4.8742 4.8742 4.9429 4.9429 5.6630 5.6630 k = 0.0962 0.0555 0.4810 ( 8370 PWs) bands (ev): -11.0292 -11.0292 -11.0285 -11.0285 -9.4717 -9.4717 -9.4714 -9.4714 -9.4275 -9.4275 -9.4272 -9.4272 -6.4097 -6.4097 -6.4019 -6.4019 -2.2059 -2.2059 -1.9941 -1.9941 -1.5554 -1.5554 -1.2652 -1.2652 -0.9334 -0.9334 -0.7845 -0.7845 0.3375 0.3375 0.4843 0.4843 0.6766 0.6766 0.9462 0.9462 1.0959 1.0959 1.2146 1.2146 1.3273 1.3273 1.7210 1.7210 2.0474 2.0474 2.1028 2.1028 2.1388 2.1388 2.2565 2.2565 4.5463 4.5463 4.6168 4.6168 4.8884 4.8884 4.9580 4.9580 5.6689 5.6689 k = 0.1154 0.0666 0.4810 ( 8356 PWs) bands (ev): -11.0264 -11.0264 -11.0256 -11.0256 -9.4756 -9.4756 -9.4752 -9.4752 -9.4308 -9.4308 -9.4304 -9.4304 -6.4035 -6.4035 -6.3958 -6.3958 -2.1980 -2.1980 -1.9869 -1.9869 -1.5580 -1.5580 -1.2713 -1.2713 -0.9309 -0.9309 -0.7787 -0.7787 0.3372 0.3372 0.4831 0.4831 0.6767 0.6767 0.9472 0.9472 1.0838 1.0838 1.2184 1.2184 1.3237 1.3237 1.7188 1.7188 2.0433 2.0433 2.0848 2.0848 2.1361 2.1361 2.2391 2.2391 4.5469 4.5469 4.6217 4.6217 4.9041 4.9041 4.9743 4.9743 5.6767 5.6767 k = 0.1346 0.0777 0.4810 ( 8360 PWs) bands (ev): -11.0231 -11.0231 -11.0223 -11.0223 -9.4802 -9.4802 -9.4798 -9.4798 -9.4344 -9.4344 -9.4339 -9.4339 -6.3964 -6.3964 -6.3888 -6.3888 -2.1888 -2.1888 -1.9785 -1.9785 -1.5609 -1.5609 -1.2781 -1.2781 -0.9281 -0.9281 -0.7726 -0.7726 0.3368 0.3368 0.4821 0.4821 0.6759 0.6759 0.9460 0.9460 1.0751 1.0751 1.2216 1.2216 1.3190 1.3190 1.7143 1.7143 2.0318 2.0318 2.0718 2.0718 2.1337 2.1337 2.2208 2.2208 4.5488 4.5488 4.6269 4.6269 4.9208 4.9208 4.9911 4.9911 5.6862 5.6862 k = 0.1538 0.0888 0.4810 ( 8364 PWs) bands (ev): -11.0194 -11.0194 -11.0186 -11.0186 -9.4856 -9.4856 -9.4851 -9.4851 -9.4381 -9.4381 -9.4376 -9.4376 -6.3885 -6.3885 -6.3810 -6.3810 -2.1785 -2.1785 -1.9693 -1.9693 -1.5639 -1.5639 -1.2855 -1.2855 -0.9250 -0.9250 -0.7666 -0.7666 0.3363 0.3363 0.4816 0.4816 0.6740 0.6740 0.9421 0.9421 1.0704 1.0704 1.2241 1.2241 1.3135 1.3135 1.7070 1.7070 2.0114 2.0114 2.0664 2.0664 2.1309 2.1309 2.2028 2.2028 4.5521 4.5521 4.6321 4.6321 4.9379 4.9379 5.0082 5.0082 5.6973 5.6973 k = 0.1731 0.0999 0.4810 ( 8358 PWs) bands (ev): -11.0154 -11.0154 -11.0146 -11.0146 -9.4918 -9.4918 -9.4912 -9.4912 -9.4418 -9.4418 -9.4414 -9.4414 -6.3798 -6.3798 -6.3725 -6.3725 -2.1671 -2.1671 -1.9592 -1.9592 -1.5670 -1.5670 -1.2935 -1.2935 -0.9215 -0.9215 -0.7608 -0.7608 0.3354 0.3354 0.4818 0.4818 0.6707 0.6707 0.9351 0.9351 1.0698 1.0698 1.2257 1.2257 1.3082 1.3082 1.6965 1.6965 1.9871 1.9871 2.0644 2.0644 2.1271 2.1271 2.1865 2.1865 4.5564 4.5564 4.6370 4.6370 4.9554 4.9554 5.0253 5.0253 5.7098 5.7098 k = 0.1923 0.1110 0.4810 ( 8362 PWs) bands (ev): -11.0110 -11.0110 -11.0102 -11.0102 -9.4986 -9.4986 -9.4980 -9.4980 -9.4456 -9.4456 -9.4452 -9.4452 -6.3706 -6.3706 -6.3635 -6.3635 -2.1548 -2.1548 -1.9485 -1.9485 -1.5701 -1.5701 -1.3020 -1.3020 -0.9175 -0.9175 -0.7553 -0.7553 0.3342 0.3342 0.4828 0.4828 0.6659 0.6659 0.9259 0.9259 1.0723 1.0723 1.2253 1.2253 1.3046 1.3046 1.6828 1.6828 1.9624 1.9624 2.0620 2.0620 2.1224 2.1224 2.1735 2.1735 4.5614 4.5614 4.6413 4.6413 4.9732 4.9732 5.0424 5.0424 5.7231 5.7231 k = 0.2115 0.1221 0.4810 ( 8368 PWs) bands (ev): -11.0064 -11.0064 -11.0057 -11.0057 -9.5060 -9.5060 -9.5054 -9.5054 -9.4493 -9.4493 -9.4489 -9.4489 -6.3610 -6.3610 -6.3540 -6.3540 -2.1415 -2.1415 -1.9373 -1.9373 -1.5733 -1.5733 -1.3113 -1.3113 -0.9130 -0.9130 -0.7504 -0.7504 0.3324 0.3324 0.4846 0.4846 0.6598 0.6598 0.9152 0.9152 1.0764 1.0764 1.2216 1.2216 1.3045 1.3045 1.6662 1.6662 1.9387 1.9387 2.0572 2.0572 2.1179 2.1179 2.1644 2.1644 4.5667 4.5667 4.6447 4.6447 4.9914 4.9914 5.0597 5.0597 5.7369 5.7369 k = 0.2308 0.1332 0.4810 ( 8376 PWs) bands (ev): -11.0016 -11.0016 -11.0009 -11.0009 -9.5138 -9.5138 -9.5133 -9.5133 -9.4529 -9.4529 -9.4525 -9.4525 -6.3510 -6.3510 -6.3443 -6.3443 -2.1275 -2.1275 -1.9257 -1.9257 -1.5765 -1.5765 -1.3212 -1.3212 -0.9078 -0.9078 -0.7460 -0.7460 0.3300 0.3300 0.4872 0.4872 0.6525 0.6525 0.9041 0.9041 1.0802 1.0802 1.2144 1.2144 1.3088 1.3088 1.6476 1.6476 1.9167 1.9167 2.0488 2.0488 2.1151 2.1151 2.1586 2.1586 4.5717 4.5717 4.6469 4.6469 5.0099 5.0099 5.0772 5.0772 5.7507 5.7507 k = 0.2500 0.1443 0.4810 ( 8378 PWs) bands (ev): -10.9967 -10.9967 -10.9960 -10.9960 -9.5220 -9.5220 -9.5214 -9.5214 -9.4564 -9.4564 -9.4560 -9.4560 -6.3408 -6.3408 -6.3344 -6.3344 -2.1129 -2.1129 -1.9138 -1.9138 -1.5799 -1.5799 -1.3319 -1.3319 -0.9016 -0.9016 -0.7422 -0.7422 0.3267 0.3267 0.4904 0.4904 0.6446 0.6446 0.8933 0.8933 1.0818 1.0818 1.2050 1.2050 1.3170 1.3170 1.6281 1.6281 1.8965 1.8965 2.0377 2.0377 2.1145 2.1145 2.1548 2.1548 4.5762 4.5762 4.6478 4.6478 5.0289 5.0289 5.0952 5.0952 5.7641 5.7641 k = 0.2692 0.1554 0.4810 ( 8370 PWs) bands (ev): -10.9918 -10.9918 -10.9910 -10.9910 -9.5303 -9.5303 -9.5298 -9.5298 -9.4597 -9.4597 -9.4593 -9.4593 -6.3307 -6.3307 -6.3245 -6.3245 -2.0976 -2.0976 -1.9018 -1.9018 -1.5836 -1.5836 -1.3435 -1.3435 -0.8945 -0.8945 -0.7389 -0.7389 0.3223 0.3223 0.4940 0.4940 0.6365 0.6365 0.8834 0.8834 1.0795 1.0795 1.1954 1.1954 1.3278 1.3278 1.6089 1.6089 1.8782 1.8782 2.0255 2.0255 2.1153 2.1153 2.1522 2.1522 4.5798 4.5798 4.6473 4.6473 5.0484 5.0484 5.1139 5.1139 5.7768 5.7768 k = 0.2885 0.1665 0.4810 ( 8358 PWs) bands (ev): -10.9868 -10.9868 -10.9861 -10.9861 -9.5387 -9.5387 -9.5382 -9.5382 -9.4629 -9.4629 -9.4625 -9.4625 -6.3206 -6.3206 -6.3148 -6.3148 -2.0820 -2.0820 -1.8897 -1.8897 -1.5875 -1.5875 -1.3559 -1.3559 -0.8863 -0.8863 -0.7361 -0.7361 0.3168 0.3168 0.4973 0.4973 0.6291 0.6291 0.8749 0.8749 1.0723 1.0723 1.1867 1.1867 1.3401 1.3401 1.5914 1.5914 1.8619 1.8619 2.0136 2.0136 2.1166 2.1166 2.1501 2.1501 4.5823 4.5823 4.6455 4.6455 5.0682 5.0682 5.1330 5.1330 5.7884 5.7884 k = 0.3077 0.1776 0.4810 ( 8352 PWs) bands (ev): -10.9820 -10.9820 -10.9813 -10.9813 -9.5470 -9.5470 -9.5464 -9.5464 -9.4658 -9.4658 -9.4655 -9.4655 -6.3108 -6.3108 -6.3053 -6.3053 -2.0660 -2.0660 -1.8779 -1.8779 -1.5917 -1.5917 -1.3692 -1.3692 -0.8769 -0.8769 -0.7337 -0.7337 0.3100 0.3100 0.4995 0.4995 0.6231 0.6231 0.8680 0.8680 1.0606 1.0606 1.1787 1.1787 1.3530 1.3530 1.5764 1.5764 1.8478 1.8478 2.0030 2.0030 2.1176 2.1176 2.1483 2.1483 4.5837 4.5837 4.6426 4.6426 5.0883 5.0883 5.1524 5.1524 5.7988 5.7988 k = 0.3269 0.1887 0.4810 ( 8360 PWs) bands (ev): -10.9773 -10.9773 -10.9767 -10.9767 -9.5549 -9.5549 -9.5544 -9.5544 -9.4686 -9.4686 -9.4682 -9.4682 -6.3014 -6.3014 -6.2963 -6.2963 -2.0498 -2.0498 -1.8663 -1.8663 -1.5963 -1.5963 -1.3832 -1.3832 -0.8664 -0.8664 -0.7316 -0.7316 0.3021 0.3021 0.4999 0.4999 0.6195 0.6195 0.8631 0.8631 1.0460 1.0460 1.1702 1.1702 1.3658 1.3658 1.5641 1.5641 1.8362 1.8362 1.9943 1.9943 2.1179 2.1179 2.1464 2.1464 4.5840 4.5840 4.6386 4.6386 5.1085 5.1085 5.1718 5.1718 5.8082 5.8082 k = 0.3462 0.1999 0.4810 ( 8368 PWs) bands (ev): -10.9729 -10.9729 -10.9723 -10.9723 -9.5625 -9.5625 -9.5620 -9.5620 -9.4711 -9.4711 -9.4708 -9.4708 -6.2926 -6.2926 -6.2878 -6.2878 -2.0337 -2.0337 -1.8552 -1.8552 -1.6012 -1.6012 -1.3978 -1.3978 -0.8548 -0.8548 -0.7300 -0.7300 0.2932 0.2932 0.4978 0.4978 0.6188 0.6188 0.8599 0.8599 1.0303 1.0303 1.1601 1.1601 1.3783 1.3783 1.5543 1.5543 1.8276 1.8276 1.9876 1.9876 2.1173 2.1173 2.1444 2.1444 4.5835 4.5835 4.6337 4.6337 5.1285 5.1285 5.1906 5.1906 5.8164 5.8164 k = 0.3654 0.2110 0.4810 ( 8372 PWs) bands (ev): -10.9687 -10.9687 -10.9682 -10.9682 -9.5695 -9.5695 -9.5691 -9.5691 -9.4734 -9.4734 -9.4731 -9.4731 -6.2844 -6.2844 -6.2801 -6.2801 -2.0178 -2.0178 -1.8448 -1.8448 -1.6062 -1.6062 -1.4127 -1.4127 -0.8424 -0.8424 -0.7289 -0.7289 0.2838 0.2838 0.4929 0.4929 0.6214 0.6214 0.8583 0.8583 1.0155 1.0155 1.1479 1.1479 1.3903 1.3903 1.5459 1.5459 1.8224 1.8224 1.9827 1.9827 2.1159 2.1159 2.1421 2.1421 4.5825 4.5825 4.6284 4.6284 5.1480 5.1480 5.2082 5.2082 5.8238 5.8238 k = 0.3846 0.2221 0.4810 ( 8360 PWs) bands (ev): -10.9650 -10.9650 -10.9645 -10.9645 -9.5759 -9.5759 -9.5755 -9.5755 -9.4754 -9.4754 -9.4751 -9.4751 -6.2770 -6.2770 -6.2731 -6.2731 -2.0023 -2.0023 -1.8354 -1.8354 -1.6110 -1.6110 -1.4276 -1.4276 -0.8295 -0.8295 -0.7285 -0.7285 0.2741 0.2741 0.4857 0.4857 0.6267 0.6267 0.8573 0.8573 1.0032 1.0032 1.1334 1.1334 1.4019 1.4019 1.5380 1.5380 1.8208 1.8208 1.9795 1.9795 2.1140 2.1140 2.1393 2.1393 4.5812 4.5812 4.6226 4.6226 5.1668 5.1668 5.2241 5.2241 5.8306 5.8306 k = 0.4038 0.2332 0.4810 ( 8370 PWs) bands (ev): -10.9617 -10.9617 -10.9612 -10.9612 -9.5814 -9.5814 -9.5811 -9.5811 -9.4771 -9.4771 -9.4769 -9.4769 -6.2706 -6.2706 -6.2671 -6.2671 -1.9878 -1.9878 -1.8274 -1.8274 -1.6154 -1.6154 -1.4419 -1.4419 -0.8163 -0.8163 -0.7288 -0.7288 0.2648 0.2648 0.4772 0.4772 0.6339 0.6339 0.8561 0.8561 0.9950 0.9950 1.1171 1.1171 1.4131 1.4131 1.5297 1.5297 1.8225 1.8225 1.9775 1.9775 2.1119 2.1119 2.1359 2.1359 4.5799 4.5799 4.6168 4.6168 5.1843 5.1843 5.2379 5.2379 5.8369 5.8369 k = 0.4231 0.2443 0.4810 ( 8368 PWs) bands (ev): -10.9589 -10.9589 -10.9585 -10.9585 -9.5861 -9.5861 -9.5858 -9.5858 -9.4786 -9.4786 -9.4783 -9.4783 -6.2651 -6.2651 -6.2620 -6.2620 -1.9745 -1.9745 -1.8210 -1.8210 -1.6191 -1.6191 -1.4552 -1.4552 -0.8033 -0.8033 -0.7302 -0.7302 0.2564 0.2564 0.4685 0.4685 0.6419 0.6419 0.8538 0.8538 0.9921 0.9921 1.0996 1.0996 1.4242 1.4242 1.5205 1.5205 1.8267 1.8267 1.9762 1.9762 2.1101 2.1101 2.1320 2.1320 4.5789 4.5789 4.6113 4.6113 5.2001 5.2001 5.2491 5.2491 5.8431 5.8431 k = 0.4423 0.2554 0.4810 ( 8360 PWs) bands (ev): -10.9567 -10.9567 -10.9563 -10.9563 -9.5898 -9.5898 -9.5896 -9.5896 -9.4797 -9.4797 -9.4795 -9.4795 -6.2607 -6.2607 -6.2581 -6.2581 -1.9631 -1.9631 -1.8162 -1.8162 -1.6217 -1.6217 -1.4667 -1.4667 -0.7911 -0.7911 -0.7326 -0.7326 0.2494 0.2494 0.4605 0.4605 0.6498 0.6498 0.8504 0.8504 0.9947 0.9947 1.0814 1.0814 1.4352 1.4352 1.5104 1.5104 1.8323 1.8323 1.9753 1.9753 2.1093 2.1093 2.1276 2.1276 4.5783 4.5783 4.6062 4.6062 5.2136 5.2136 5.2574 5.2574 5.8492 5.8492 k = 0.4615 0.2665 0.4810 ( 8360 PWs) bands (ev): -10.9551 -10.9551 -10.9547 -10.9547 -9.5925 -9.5925 -9.5924 -9.5924 -9.4805 -9.4805 -9.4803 -9.4803 -6.2575 -6.2575 -6.2552 -6.2552 -1.9543 -1.9543 -1.8132 -1.8132 -1.6233 -1.6233 -1.4757 -1.4757 -0.7802 -0.7802 -0.7360 -0.7360 0.2440 0.2440 0.4541 0.4541 0.6565 0.6565 0.8467 0.8467 1.0024 1.0024 1.0631 1.0631 1.4459 1.4459 1.4999 1.4999 1.8378 1.8378 1.9745 1.9745 2.1096 2.1096 2.1230 2.1230 4.5781 4.5781 4.6021 4.6021 5.2241 5.2241 5.2630 5.2630 5.8550 5.8550 k = 0.4808 0.2776 0.4810 ( 8372 PWs) bands (ev): -10.9541 -10.9541 -10.9538 -10.9538 -9.5942 -9.5942 -9.5941 -9.5941 -9.4810 -9.4810 -9.4808 -9.4808 -6.2556 -6.2556 -6.2535 -6.2535 -1.9486 -1.9486 -1.8115 -1.8115 -1.6242 -1.6242 -1.4815 -1.4815 -0.7718 -0.7718 -0.7396 -0.7396 0.2407 0.2407 0.4500 0.4500 0.6610 0.6610 0.8437 0.8437 1.0141 1.0141 1.0454 1.0454 1.4556 1.4556 1.4901 1.4901 1.8418 1.8418 1.9738 1.9738 2.1114 2.1114 2.1185 2.1185 4.5782 4.5782 4.5992 4.5992 5.2308 5.2308 5.2661 5.2661 5.8600 5.8600 k = 0.5000 0.2887 0.4810 ( 8360 PWs) bands (ev): -10.9537 -10.9537 -10.9534 -10.9534 -9.5947 -9.5947 -9.5947 -9.5947 -9.4812 -9.4812 -9.4810 -9.4810 -6.2549 -6.2549 -6.2529 -6.2529 -1.9466 -1.9466 -1.8110 -1.8110 -1.6244 -1.6244 -1.4835 -1.4835 -0.7683 -0.7683 -0.7415 -0.7415 0.2396 0.2396 0.4486 0.4486 0.6626 0.6626 0.8426 0.8426 1.0274 1.0274 1.0302 1.0302 1.4605 1.4605 1.4852 1.4852 1.8432 1.8432 1.9736 1.9736 2.1140 2.1140 2.1149 2.1149 4.5783 4.5783 4.5982 4.5982 5.2332 5.2332 5.2670 5.2670 5.8623 5.8623 k = 0.5000 0.2887 0.4810 ( 8360 PWs) bands (ev): -10.9537 -10.9537 -10.9534 -10.9534 -9.5947 -9.5947 -9.5947 -9.5947 -9.4812 -9.4812 -9.4810 -9.4810 -6.2549 -6.2549 -6.2529 -6.2529 -1.9466 -1.9466 -1.8110 -1.8110 -1.6244 -1.6244 -1.4835 -1.4835 -0.7683 -0.7683 -0.7415 -0.7415 0.2396 0.2396 0.4486 0.4486 0.6626 0.6626 0.8426 0.8426 1.0274 1.0274 1.0302 1.0302 1.4605 1.4605 1.4852 1.4852 1.8432 1.8432 1.9736 1.9736 2.1140 2.1140 2.1149 2.1149 4.5783 4.5783 4.5982 4.5982 5.2332 5.2332 5.2670 5.2670 5.8623 5.8623 k = 0.4889 0.3079 0.4810 ( 8368 PWs) bands (ev): -10.9536 -10.9536 -10.9533 -10.9533 -9.5946 -9.5946 -9.5945 -9.5945 -9.4815 -9.4815 -9.4814 -9.4814 -6.2547 -6.2547 -6.2527 -6.2527 -1.9461 -1.9461 -1.8105 -1.8105 -1.6251 -1.6251 -1.4844 -1.4844 -0.7679 -0.7679 -0.7408 -0.7408 0.2391 0.2391 0.4487 0.4487 0.6609 0.6609 0.8427 0.8427 1.0223 1.0223 1.0368 1.0368 1.4549 1.4549 1.4913 1.4913 1.8430 1.8430 1.9736 1.9736 2.1108 2.1108 2.1176 2.1176 4.5761 4.5761 4.5996 4.5996 5.2326 5.2326 5.2690 5.2690 5.8599 5.8599 k = 0.4778 0.3272 0.4810 ( 8376 PWs) bands (ev): -10.9533 -10.9533 -10.9530 -10.9530 -9.5943 -9.5943 -9.5942 -9.5942 -9.4827 -9.4827 -9.4824 -9.4824 -6.2539 -6.2539 -6.2519 -6.2519 -1.9447 -1.9447 -1.8091 -1.8091 -1.6273 -1.6273 -1.4872 -1.4872 -0.7668 -0.7668 -0.7387 -0.7387 0.2375 0.2375 0.4490 0.4490 0.6561 0.6561 0.8430 0.8430 1.0180 1.0180 1.0458 1.0458 1.4446 1.4446 1.5034 1.5034 1.8424 1.8424 1.9738 1.9738 2.1068 2.1068 2.1201 2.1201 4.5708 4.5708 4.6024 4.6024 5.2314 5.2314 5.2744 5.2744 5.8535 5.8535 k = 0.4667 0.3464 0.4810 ( 8374 PWs) bands (ev): -10.9528 -10.9528 -10.9525 -10.9525 -9.5937 -9.5937 -9.5936 -9.5936 -9.4845 -9.4845 -9.4842 -9.4842 -6.2527 -6.2527 -6.2507 -6.2507 -1.9422 -1.9422 -1.8066 -1.8066 -1.6308 -1.6308 -1.4918 -1.4918 -0.7649 -0.7649 -0.7353 -0.7353 0.2351 0.2351 0.4495 0.4495 0.6485 0.6485 0.8432 0.8432 1.0157 1.0157 1.0558 1.0558 1.4337 1.4337 1.5170 1.5170 1.8413 1.8413 1.9741 1.9741 2.1024 2.1024 2.1220 2.1220 4.5640 4.5640 4.6051 4.6051 5.2306 5.2306 5.2823 5.2823 5.8441 5.8441 k = 0.4556 0.3657 0.4810 ( 8392 PWs) bands (ev): -10.9522 -10.9522 -10.9519 -10.9519 -9.5930 -9.5930 -9.5929 -9.5929 -9.4869 -9.4869 -9.4866 -9.4866 -6.2510 -6.2510 -6.2490 -6.2490 -1.9387 -1.9387 -1.8032 -1.8032 -1.6356 -1.6356 -1.4981 -1.4981 -0.7622 -0.7622 -0.7309 -0.7309 0.2317 0.2317 0.4501 0.4501 0.6385 0.6385 0.8432 0.8432 1.0156 1.0156 1.0664 1.0664 1.4231 1.4231 1.5312 1.5312 1.8399 1.8399 1.9744 1.9744 2.0978 2.0978 2.1232 2.1232 4.5565 4.5565 4.6070 4.6070 5.2307 5.2307 5.2920 5.2920 5.8324 5.8324 k = 0.4444 0.3849 0.4810 ( 8388 PWs) bands (ev): -10.9513 -10.9513 -10.9510 -10.9510 -9.5920 -9.5920 -9.5919 -9.5919 -9.4899 -9.4899 -9.4895 -9.4895 -6.2490 -6.2490 -6.2469 -6.2469 -1.9341 -1.9341 -1.7990 -1.7990 -1.6416 -1.6416 -1.5061 -1.5061 -0.7587 -0.7587 -0.7254 -0.7254 0.2274 0.2274 0.4508 0.4508 0.6266 0.6266 0.8428 0.8428 1.0177 1.0177 1.0773 1.0773 1.4129 1.4129 1.5456 1.5456 1.8382 1.8382 1.9748 1.9748 2.0932 2.0932 2.1237 2.1237 4.5487 4.5487 4.6079 4.6079 5.2323 5.2323 5.3032 5.3032 5.8190 5.8190 k = 0.4333 0.4041 0.4810 ( 8390 PWs) bands (ev): -10.9504 -10.9504 -10.9501 -10.9501 -9.5909 -9.5909 -9.5908 -9.5908 -9.4934 -9.4934 -9.4929 -9.4929 -6.2466 -6.2466 -6.2446 -6.2446 -1.9286 -1.9286 -1.7940 -1.7940 -1.6485 -1.6485 -1.5156 -1.5156 -0.7546 -0.7546 -0.7193 -0.7193 0.2225 0.2225 0.4516 0.4516 0.6134 0.6134 0.8418 0.8418 1.0218 1.0218 1.0881 1.0881 1.4033 1.4033 1.5598 1.5598 1.8363 1.8363 1.9751 1.9751 2.0888 2.0888 2.1235 2.1235 4.5409 4.5409 4.6077 4.6077 5.2353 5.2353 5.3155 5.3155 5.8041 5.8041 k = 0.4222 0.4234 0.4810 ( 8382 PWs) bands (ev): -10.9493 -10.9493 -10.9490 -10.9490 -9.5898 -9.5898 -9.5896 -9.5896 -9.4971 -9.4971 -9.4967 -9.4967 -6.2440 -6.2440 -6.2421 -6.2421 -1.9220 -1.9220 -1.7885 -1.7885 -1.6559 -1.6559 -1.5265 -1.5265 -0.7498 -0.7498 -0.7126 -0.7126 0.2171 0.2171 0.4524 0.4524 0.5995 0.5995 0.8405 0.8405 1.0277 1.0277 1.0985 1.0985 1.3941 1.3941 1.5734 1.5734 1.8342 1.8342 1.9753 1.9753 2.0849 2.0849 2.1227 2.1227 4.5333 4.5333 4.6067 4.6067 5.2398 5.2398 5.3288 5.3288 5.7883 5.7883 k = 0.4111 0.4426 0.4810 ( 8380 PWs) bands (ev): -10.9482 -10.9482 -10.9479 -10.9479 -9.5885 -9.5885 -9.5883 -9.5883 -9.5011 -9.5011 -9.5006 -9.5006 -6.2414 -6.2414 -6.2395 -6.2395 -1.9144 -1.9144 -1.7828 -1.7828 -1.6635 -1.6635 -1.5387 -1.5387 -0.7446 -0.7446 -0.7058 -0.7058 0.2112 0.2112 0.4531 0.4531 0.5853 0.5853 0.8390 0.8390 1.0350 1.0351 1.1081 1.1081 1.3855 1.3855 1.5861 1.5861 1.8321 1.8321 1.9754 1.9754 2.0817 2.0817 2.1211 2.1211 4.5260 4.5260 4.6048 4.6048 5.2456 5.2456 5.3428 5.3428 5.7720 5.7720 k = 0.4000 0.4619 0.4810 ( 8380 PWs) bands (ev): -10.9471 -10.9471 -10.9468 -10.9468 -9.5872 -9.5872 -9.5870 -9.5870 -9.5051 -9.5051 -9.5045 -9.5045 -6.2387 -6.2387 -6.2369 -6.2369 -1.9058 -1.9058 -1.7775 -1.7775 -1.6703 -1.6703 -1.5519 -1.5519 -0.7391 -0.7391 -0.6991 -0.6991 0.2052 0.2052 0.4539 0.4539 0.5714 0.5714 0.8372 0.8372 1.0435 1.0435 1.1166 1.1166 1.3775 1.3775 1.5976 1.5976 1.8302 1.8302 1.9752 1.9752 2.0795 2.0795 2.1189 2.1189 4.5192 4.5192 4.6025 4.6025 5.2524 5.2524 5.3570 5.3570 5.7556 5.7556 k = 0.3889 0.4811 0.4810 ( 8356 PWs) bands (ev): -10.9460 -10.9460 -10.9457 -10.9457 -9.5860 -9.5860 -9.5857 -9.5857 -9.5088 -9.5088 -9.5082 -9.5082 -6.2361 -6.2361 -6.2344 -6.2344 -1.8964 -1.8964 -1.7736 -1.7736 -1.6754 -1.6754 -1.5660 -1.5660 -0.7336 -0.7336 -0.6928 -0.6928 0.1993 0.1993 0.4546 0.4546 0.5583 0.5583 0.8356 0.8356 1.0528 1.0528 1.1236 1.1236 1.3701 1.3701 1.6075 1.6075 1.8287 1.8287 1.9749 1.9749 2.0785 2.0785 2.1159 2.1159 4.5131 4.5131 4.5999 4.5999 5.2598 5.2598 5.3711 5.3711 5.7399 5.7399 k = 0.3778 0.5004 0.4810 ( 8368 PWs) bands (ev): -10.9450 -10.9450 -10.9448 -10.9448 -9.5850 -9.5850 -9.5847 -9.5847 -9.5123 -9.5123 -9.5116 -9.5116 -6.2338 -6.2338 -6.2321 -6.2321 -1.8864 -1.8864 -1.7721 -1.7721 -1.6772 -1.6772 -1.5808 -1.5808 -0.7283 -0.7283 -0.6871 -0.6871 0.1937 0.1937 0.4551 0.4551 0.5466 0.5466 0.8340 0.8340 1.0623 1.0623 1.1287 1.1287 1.3635 1.3635 1.6154 1.6154 1.8276 1.8276 1.9744 1.9744 2.0787 2.0787 2.1124 2.1124 4.5078 4.5078 4.5974 4.5974 5.2672 5.2672 5.3845 5.3845 5.7254 5.7254 k = 0.3667 0.5196 0.4810 ( 8374 PWs) bands (ev): -10.9442 -10.9442 -10.9439 -10.9439 -9.5841 -9.5841 -9.5838 -9.5838 -9.5152 -9.5152 -9.5145 -9.5145 -6.2318 -6.2318 -6.2302 -6.2302 -1.8762 -1.8762 -1.7738 -1.7738 -1.6746 -1.6746 -1.5961 -1.5961 -0.7235 -0.7235 -0.6825 -0.6825 0.1888 0.1888 0.4556 0.4556 0.5367 0.5367 0.8328 0.8328 1.0716 1.0716 1.1316 1.1316 1.3580 1.3580 1.6214 1.6214 1.8271 1.8271 1.9739 1.9739 2.0802 2.0802 2.1082 2.1082 4.5035 4.5035 4.5950 4.5950 5.2742 5.2742 5.3963 5.3963 5.7130 5.7130 k = 0.3556 0.5389 0.4810 ( 8366 PWs) bands (ev): -10.9435 -10.9435 -10.9432 -10.9432 -9.5836 -9.5836 -9.5832 -9.5832 -9.5174 -9.5174 -9.5166 -9.5166 -6.2302 -6.2302 -6.2288 -6.2288 -1.8666 -1.8666 -1.7780 -1.7780 -1.6676 -1.6676 -1.6116 -1.6116 -0.7196 -0.7196 -0.6790 -0.6790 0.1849 0.1849 0.4558 0.4558 0.5293 0.5293 0.8319 0.8319 1.0801 1.0801 1.1323 1.1323 1.3539 1.3539 1.6254 1.6254 1.8269 1.8269 1.9736 1.9736 2.0826 2.0826 2.1038 2.1038 4.5003 4.5003 4.5932 4.5932 5.2800 5.2800 5.4056 5.4056 5.7034 5.7034 k = 0.3444 0.5581 0.4810 ( 8358 PWs) bands (ev): -10.9430 -10.9430 -10.9428 -10.9428 -9.5832 -9.5832 -9.5828 -9.5828 -9.5187 -9.5187 -9.5179 -9.5179 -6.2292 -6.2292 -6.2278 -6.2278 -1.8591 -1.8591 -1.7826 -1.7826 -1.6570 -1.6570 -1.6270 -1.6270 -0.7169 -0.7169 -0.6770 -0.6770 0.1824 0.1824 0.4559 0.4559 0.5247 0.5247 0.8314 0.8314 1.0866 1.0866 1.1315 1.1315 1.3513 1.3513 1.6276 1.6276 1.8270 1.8270 1.9735 1.9735 2.0854 2.0854 2.0997 2.0997 4.4983 4.4983 4.5920 4.5920 5.2839 5.2839 5.4117 5.4117 5.6974 5.6974 k = 0.3333 0.5774 0.4810 ( 8352 PWs) bands (ev): -10.9429 -10.9429 -10.9427 -10.9427 -9.5832 -9.5832 -9.5828 -9.5828 -9.5192 -9.5192 -9.5184 -9.5184 -6.2289 -6.2289 -6.2275 -6.2275 -1.8560 -1.8560 -1.7848 -1.7848 -1.6463 -1.6463 -1.6391 -1.6391 -0.7160 -0.7160 -0.6763 -0.6763 0.1815 0.1815 0.4559 0.4559 0.5231 0.5231 0.8312 0.8312 1.0893 1.0893 1.1307 1.1307 1.3505 1.3505 1.6282 1.6282 1.8271 1.8271 1.9735 1.9735 2.0870 2.0870 2.0976 2.0976 4.4976 4.4976 4.5916 4.5916 5.2853 5.2853 5.4138 5.4138 5.6954 5.6954 k = 0.3333 0.5774 0.4810 ( 8352 PWs) bands (ev): -10.9429 -10.9429 -10.9427 -10.9427 -9.5832 -9.5832 -9.5828 -9.5828 -9.5192 -9.5192 -9.5184 -9.5184 -6.2289 -6.2289 -6.2275 -6.2275 -1.8560 -1.8560 -1.7848 -1.7848 -1.6463 -1.6463 -1.6391 -1.6391 -0.7160 -0.7160 -0.6763 -0.6763 0.1815 0.1815 0.4559 0.4559 0.5231 0.5231 0.8312 0.8312 1.0893 1.0893 1.1307 1.1307 1.3505 1.3505 1.6282 1.6282 1.8271 1.8271 1.9735 1.9735 2.0870 2.0870 2.0976 2.0976 4.4976 4.4976 4.5916 4.5916 5.2853 5.2853 5.4138 5.4138 5.6954 5.6954 k = 0.3222 0.5581 0.4810 ( 8360 PWs) bands (ev): -10.9431 -10.9431 -10.9428 -10.9428 -9.5832 -9.5832 -9.5828 -9.5828 -9.5187 -9.5187 -9.5180 -9.5180 -6.2292 -6.2292 -6.2279 -6.2279 -1.8594 -1.8594 -1.7823 -1.7823 -1.6576 -1.6576 -1.6263 -1.6263 -0.7171 -0.7171 -0.6769 -0.6769 0.1825 0.1825 0.4560 0.4560 0.5246 0.5246 0.8313 0.8313 1.0862 1.0862 1.1320 1.1320 1.3513 1.3513 1.6277 1.6277 1.8270 1.8270 1.9734 1.9734 2.0855 2.0855 2.0997 2.0997 4.4983 4.4983 4.5920 4.5920 5.2838 5.2838 5.4117 5.4117 5.6973 5.6973 k = 0.3111 0.5389 0.4810 ( 8372 PWs) bands (ev): -10.9436 -10.9436 -10.9433 -10.9433 -9.5832 -9.5832 -9.5828 -9.5828 -9.5175 -9.5175 -9.5167 -9.5167 -6.2304 -6.2304 -6.2289 -6.2289 -1.8684 -1.8684 -1.7762 -1.7762 -1.6704 -1.6704 -1.6089 -1.6089 -0.7206 -0.7206 -0.6787 -0.6787 0.1855 0.1855 0.4564 0.4564 0.5292 0.5292 0.8317 0.8317 1.0775 1.0775 1.1358 1.1358 1.3535 1.3535 1.6262 1.6262 1.8266 1.8266 1.9725 1.9725 2.0833 2.0833 2.1040 2.1040 4.5004 4.5004 4.5934 4.5934 5.2789 5.2789 5.4054 5.4054 5.7028 5.7028 k = 0.3000 0.5196 0.4810 ( 8374 PWs) bands (ev): -10.9445 -10.9445 -10.9443 -10.9443 -9.5831 -9.5831 -9.5827 -9.5827 -9.5155 -9.5155 -9.5148 -9.5148 -6.2325 -6.2325 -6.2308 -6.2308 -1.8812 -1.8812 -1.7696 -1.7696 -1.6802 -1.6802 -1.5901 -1.5901 -0.7266 -0.7266 -0.6814 -0.6814 0.1906 0.1906 0.4572 0.4572 0.5365 0.5365 0.8321 0.8321 1.0653 1.0653 1.1408 1.1408 1.3569 1.3569 1.6238 1.6238 1.8261 1.8261 1.9703 1.9703 2.0822 2.0822 2.1089 2.1089 4.5039 4.5039 4.5956 4.5956 5.2707 5.2707 5.3954 5.3954 5.7110 5.7110 k = 0.2889 0.5004 0.4810 ( 8370 PWs) bands (ev): -10.9459 -10.9459 -10.9456 -10.9456 -9.5826 -9.5826 -9.5822 -9.5822 -9.5129 -9.5129 -9.5122 -9.5122 -6.2354 -6.2354 -6.2335 -6.2335 -1.8961 -1.8961 -1.7660 -1.7660 -1.6851 -1.6851 -1.5702 -1.5702 -0.7352 -0.7352 -0.6849 -0.6849 0.1977 0.1977 0.4586 0.4586 0.5462 0.5462 0.8325 0.8325 1.0514 1.0514 1.1463 1.1463 1.3610 1.3610 1.6206 1.6206 1.8257 1.8257 1.9666 1.9666 2.0832 2.0832 2.1138 2.1138 4.5088 4.5088 4.5987 4.5987 5.2593 5.2593 5.3822 5.3822 5.7212 5.7212 k = 0.2778 0.4811 0.4810 ( 8374 PWs) bands (ev): -10.9477 -10.9477 -10.9474 -10.9474 -9.5816 -9.5816 -9.5812 -9.5812 -9.5099 -9.5099 -9.5092 -9.5092 -6.2393 -6.2393 -6.2370 -6.2370 -1.9121 -1.9121 -1.7681 -1.7681 -1.6834 -1.6834 -1.5497 -1.5497 -0.7461 -0.7461 -0.6891 -0.6891 0.2068 0.2068 0.4606 0.4606 0.5580 0.5580 0.8326 0.8326 1.0375 1.0375 1.1519 1.1519 1.3655 1.3655 1.6163 1.6163 1.8260 1.8260 1.9613 1.9613 2.0863 2.0863 2.1184 2.1184 4.5149 4.5149 4.6025 4.6025 5.2452 5.2452 5.3662 5.3662 5.7324 5.7324 k = 0.2667 0.4619 0.4810 ( 8376 PWs) bands (ev): -10.9499 -10.9499 -10.9496 -10.9496 -9.5800 -9.5800 -9.5796 -9.5796 -9.5064 -9.5064 -9.5057 -9.5057 -6.2440 -6.2440 -6.2414 -6.2414 -1.9289 -1.9289 -1.7753 -1.7753 -1.6760 -1.6760 -1.5288 -1.5288 -0.7589 -0.7589 -0.6938 -0.6938 0.2174 0.2174 0.4630 0.4630 0.5711 0.5711 0.8324 0.8324 1.0248 1.0248 1.1576 1.1576 1.3699 1.3699 1.6109 1.6109 1.8273 1.8273 1.9552 1.9552 2.0910 2.0910 2.1225 2.1225 4.5221 4.5221 4.6070 4.6070 5.2287 5.2287 5.3479 5.3479 5.7440 5.7440 k = 0.2556 0.4426 0.4810 ( 8380 PWs) bands (ev): -10.9526 -10.9526 -10.9522 -10.9522 -9.5777 -9.5777 -9.5773 -9.5773 -9.5026 -9.5026 -9.5020 -9.5020 -6.2496 -6.2496 -6.2467 -6.2467 -1.9460 -1.9460 -1.7858 -1.7858 -1.6655 -1.6655 -1.5077 -1.5077 -0.7731 -0.7731 -0.6988 -0.6988 0.2294 0.2294 0.4658 0.4658 0.5849 0.5849 0.8321 0.8321 1.0145 1.0145 1.1633 1.1633 1.3738 1.3738 1.6044 1.6044 1.8299 1.8299 1.9490 1.9490 2.0968 2.0968 2.1261 2.1261 4.5301 4.5301 4.6119 4.6119 5.2104 5.2104 5.3277 5.3277 5.7553 5.7553 k = 0.2444 0.4234 0.4810 ( 8392 PWs) bands (ev): -10.9557 -10.9557 -10.9553 -10.9553 -9.5747 -9.5747 -9.5743 -9.5743 -9.4986 -9.4986 -9.4980 -9.4980 -6.2561 -6.2561 -6.2527 -6.2527 -1.9634 -1.9634 -1.7979 -1.7979 -1.6537 -1.6537 -1.4866 -1.4866 -0.7881 -0.7881 -0.7040 -0.7040 0.2421 0.2421 0.4689 0.4689 0.5981 0.5981 0.8318 0.8318 1.0077 1.0077 1.1692 1.1692 1.3767 1.3767 1.5971 1.5971 1.8339 1.8339 1.9437 1.9437 2.1031 2.1031 2.1290 2.1290 4.5387 4.5387 4.6172 4.6172 5.1907 5.1907 5.3060 5.3060 5.7657 5.7657 k = 0.2333 0.4041 0.4810 ( 8396 PWs) bands (ev): -10.9592 -10.9592 -10.9587 -10.9587 -9.5709 -9.5709 -9.5705 -9.5705 -9.4945 -9.4945 -9.4939 -9.4939 -6.2633 -6.2633 -6.2596 -6.2596 -1.9808 -1.9808 -1.8107 -1.8107 -1.6418 -1.6418 -1.4659 -1.4659 -0.8036 -0.8036 -0.7092 -0.7092 0.2552 0.2552 0.4724 0.4724 0.6099 0.6099 0.8323 0.8323 1.0050 1.0050 1.1749 1.1749 1.3782 1.3782 1.5895 1.5895 1.8391 1.8391 1.9405 1.9405 2.1093 2.1093 2.1314 2.1314 4.5475 4.5475 4.6226 4.6226 5.1702 5.1702 5.2831 5.2831 5.7746 5.7746 k = 0.2222 0.3849 0.4810 ( 8400 PWs) bands (ev): -10.9631 -10.9631 -10.9626 -10.9626 -9.5664 -9.5664 -9.5660 -9.5660 -9.4902 -9.4902 -9.4896 -9.4896 -6.2713 -6.2713 -6.2672 -6.2672 -1.9981 -1.9981 -1.8239 -1.8239 -1.6305 -1.6305 -1.4457 -1.4457 -0.8191 -0.8191 -0.7142 -0.7142 0.2681 0.2681 0.4761 0.4761 0.6194 0.6194 0.8342 0.8342 1.0068 1.0068 1.1803 1.1803 1.3780 1.3780 1.5827 1.5827 1.8451 1.8451 1.9402 1.9402 2.1146 2.1146 2.1335 2.1335 4.5561 4.5561 4.6280 4.6280 5.1492 5.1492 5.2595 5.2595 5.7816 5.7816 k = 0.2111 0.3657 0.4810 ( 8400 PWs) bands (ev): -10.9673 -10.9673 -10.9667 -10.9667 -9.5612 -9.5612 -9.5608 -9.5608 -9.4858 -9.4858 -9.4852 -9.4852 -6.2799 -6.2799 -6.2754 -6.2754 -2.0154 -2.0154 -1.8370 -1.8370 -1.6202 -1.6202 -1.4263 -1.4263 -0.8340 -0.8340 -0.7188 -0.7188 0.2802 0.2802 0.4798 0.4798 0.6261 0.6261 0.8381 0.8381 1.0128 1.0128 1.1850 1.1850 1.3756 1.3756 1.5779 1.5779 1.8515 1.8515 1.9435 1.9435 2.1184 2.1184 2.1359 2.1359 4.5641 4.5641 4.6332 4.6332 5.1281 5.1281 5.2354 5.2354 5.7863 5.7863 k = 0.2000 0.3464 0.4810 ( 8388 PWs) bands (ev): -10.9718 -10.9718 -10.9712 -10.9712 -9.5554 -9.5554 -9.5549 -9.5549 -9.4814 -9.4814 -9.4808 -9.4808 -6.2892 -6.2892 -6.2843 -6.2843 -2.0324 -2.0324 -1.8501 -1.8501 -1.6110 -1.6110 -1.4078 -1.4078 -0.8482 -0.8482 -0.7231 -0.7231 0.2914 0.2914 0.4833 0.4833 0.6305 0.6305 0.8441 0.8441 1.0226 1.0226 1.1885 1.1885 1.3709 1.3709 1.5764 1.5764 1.8583 1.8583 1.9508 1.9508 2.1199 2.1199 2.1390 2.1390 4.5709 4.5709 4.6380 4.6380 5.1072 5.1072 5.2113 5.2113 5.7884 5.7884 k = 0.1889 0.3272 0.4810 ( 8392 PWs) bands (ev): -10.9765 -10.9765 -10.9759 -10.9759 -9.5489 -9.5489 -9.5484 -9.5484 -9.4769 -9.4769 -9.4764 -9.4764 -6.2988 -6.2988 -6.2936 -6.2936 -2.0492 -2.0492 -1.8631 -1.8631 -1.6030 -1.6030 -1.3905 -1.3905 -0.8613 -0.8613 -0.7271 -0.7271 0.3011 0.3011 0.4863 0.4863 0.6334 0.6334 0.8519 0.8519 1.0351 1.0351 1.1908 1.1908 1.3639 1.3639 1.5792 1.5792 1.8656 1.8656 1.9617 1.9617 2.1193 2.1193 2.1427 2.1427 4.5761 4.5761 4.6424 4.6424 5.0868 5.0868 5.1875 5.1875 5.7878 5.7878 k = 0.1778 0.3079 0.4810 ( 8392 PWs) bands (ev): -10.9814 -10.9814 -10.9807 -10.9807 -9.5421 -9.5421 -9.5415 -9.5415 -9.4725 -9.4725 -9.4719 -9.4719 -6.3089 -6.3089 -6.3033 -6.3033 -2.0658 -2.0658 -1.8759 -1.8759 -1.5961 -1.5961 -1.3743 -1.3743 -0.8731 -0.8731 -0.7308 -0.7308 0.3094 0.3094 0.4882 0.4882 0.6362 0.6362 0.8610 0.8610 1.0487 1.0487 1.1923 1.1923 1.3549 1.3549 1.5865 1.5865 1.8738 1.8738 1.9758 1.9758 2.1172 2.1172 2.1467 2.1467 4.5793 4.5793 4.6461 4.6461 5.0672 5.0672 5.1644 5.1644 5.7846 5.7846 k = 0.1667 0.2887 0.4810 ( 8380 PWs) bands (ev): -10.9864 -10.9864 -10.9857 -10.9857 -9.5348 -9.5348 -9.5342 -9.5342 -9.4680 -9.4680 -9.4675 -9.4675 -6.3192 -6.3192 -6.3133 -6.3133 -2.0819 -2.0819 -1.8886 -1.8886 -1.5903 -1.5903 -1.3595 -1.3595 -0.8836 -0.8836 -0.7343 -0.7343 0.3163 0.3163 0.4890 0.4890 0.6396 0.6396 0.8711 0.8711 1.0615 1.0615 1.1936 1.1936 1.3447 1.3447 1.5984 1.5984 1.8835 1.8835 1.9922 1.9922 2.1141 2.1141 2.1506 2.1506 4.5804 4.5804 4.6489 4.6489 5.0485 5.0485 5.1421 5.1421 5.7787 5.7787 k = 0.1556 0.2694 0.4810 ( 8380 PWs) bands (ev): -10.9915 -10.9915 -10.9908 -10.9908 -9.5273 -9.5273 -9.5268 -9.5268 -9.4636 -9.4636 -9.4631 -9.4631 -6.3297 -6.3297 -6.3235 -6.3235 -2.0976 -2.0976 -1.9011 -1.9011 -1.5853 -1.5853 -1.3459 -1.3459 -0.8926 -0.8926 -0.7379 -0.7379 0.3218 0.3218 0.4885 0.4885 0.6441 0.6441 0.8818 0.8818 1.0714 1.0714 1.1963 1.1963 1.3341 1.3341 1.6137 1.6137 1.8950 1.8950 2.0100 2.0100 2.1105 2.1105 2.1544 2.1544 4.5795 4.5795 4.6506 4.6506 5.0306 5.0306 5.1208 5.1208 5.7704 5.7704 k = 0.1444 0.2502 0.4810 ( 8370 PWs) bands (ev): -10.9965 -10.9965 -10.9958 -10.9958 -9.5198 -9.5198 -9.5192 -9.5192 -9.4593 -9.4593 -9.4588 -9.4588 -6.3402 -6.3402 -6.3337 -6.3337 -2.1129 -2.1129 -1.9134 -1.9134 -1.5810 -1.5810 -1.3335 -1.3335 -0.9004 -0.9004 -0.7416 -0.7416 0.3261 0.3261 0.4872 0.4872 0.6497 0.6497 0.8930 0.8930 1.0768 1.0768 1.2010 1.2010 1.3244 1.3244 1.6314 1.6314 1.9088 1.9088 2.0282 2.0282 2.1072 2.1072 2.1584 2.1584 4.5767 4.5767 4.6509 4.6509 5.0137 5.0137 5.1006 5.1006 5.7601 5.7601 k = 0.1333 0.2309 0.4810 ( 8370 PWs) bands (ev): -11.0015 -11.0015 -11.0007 -11.0007 -9.5122 -9.5122 -9.5117 -9.5117 -9.4550 -9.4550 -9.4545 -9.4545 -6.3505 -6.3505 -6.3438 -6.3438 -2.1275 -2.1275 -1.9255 -1.9255 -1.5771 -1.5771 -1.3222 -1.3222 -0.9069 -0.9069 -0.7457 -0.7457 0.3295 0.3295 0.4854 0.4854 0.6557 0.6557 0.9044 0.9044 1.0776 1.0776 1.2075 1.2075 1.3165 1.3165 1.6499 1.6499 1.9251 1.9251 2.0453 2.0453 2.1052 2.1052 2.1630 2.1630 4.5725 4.5725 4.6497 4.6497 4.9975 4.9975 5.0813 5.0813 5.7483 5.7483 k = 0.1222 0.2117 0.4810 ( 8356 PWs) bands (ev): -11.0063 -11.0063 -11.0056 -11.0056 -9.5049 -9.5049 -9.5043 -9.5043 -9.4507 -9.4507 -9.4502 -9.4502 -6.3607 -6.3607 -6.3537 -6.3537 -2.1415 -2.1415 -1.9372 -1.9372 -1.5736 -1.5736 -1.3119 -1.3119 -0.9125 -0.9125 -0.7502 -0.7502 0.3320 0.3320 0.4837 0.4837 0.6617 0.6617 0.9157 0.9157 1.0754 1.0754 1.2141 1.2141 1.3116 1.3116 1.6677 1.6677 1.9440 1.9440 2.0586 2.0586 2.1061 2.1061 2.1689 2.1689 4.5674 4.5674 4.6471 4.6471 4.9818 4.9818 5.0628 5.0628 5.7355 5.7355 k = 0.1111 0.1925 0.4810 ( 8360 PWs) bands (ev): -11.0109 -11.0109 -11.0102 -11.0102 -9.4979 -9.4979 -9.4974 -9.4974 -9.4465 -9.4465 -9.4460 -9.4460 -6.3704 -6.3704 -6.3633 -6.3633 -2.1547 -2.1547 -1.9484 -1.9484 -1.5703 -1.5703 -1.3024 -1.3024 -0.9172 -0.9172 -0.7552 -0.7552 0.3339 0.3339 0.4824 0.4824 0.6670 0.6670 0.9263 0.9263 1.0722 1.0722 1.2189 1.2189 1.3101 1.3101 1.6838 1.6838 1.9652 1.9652 2.0661 2.0661 2.1114 2.1114 2.1772 2.1772 4.5620 4.5620 4.6432 4.6432 4.9664 4.9664 5.0447 5.0447 5.7223 5.7223 k = 0.1000 0.1732 0.4810 ( 8356 PWs) bands (ev): -11.0153 -11.0153 -11.0145 -11.0145 -9.4914 -9.4914 -9.4909 -9.4909 -9.4424 -9.4424 -9.4419 -9.4419 -6.3797 -6.3797 -6.3724 -6.3724 -2.1671 -2.1671 -1.9592 -1.9592 -1.5671 -1.5671 -1.2937 -1.2937 -0.9213 -0.9213 -0.7607 -0.7607 0.3352 0.3352 0.4816 0.4816 0.6713 0.6713 0.9354 0.9354 1.0700 1.0700 1.2213 1.2213 1.3118 1.3118 1.6971 1.6971 1.9881 1.9881 2.0688 2.0688 2.1189 2.1189 2.1889 2.1889 4.5569 4.5569 4.6383 4.6383 4.9509 4.9509 5.0269 5.0269 5.7094 5.7094 k = 0.0889 0.1540 0.4810 ( 8344 PWs) bands (ev): -11.0194 -11.0194 -11.0186 -11.0186 -9.4854 -9.4854 -9.4849 -9.4849 -9.4384 -9.4384 -9.4379 -9.4379 -6.3884 -6.3884 -6.3809 -6.3809 -2.1785 -2.1785 -1.9692 -1.9692 -1.5639 -1.5639 -1.2856 -1.2856 -0.9249 -0.9249 -0.7665 -0.7665 0.3361 0.3361 0.4816 0.4816 0.6743 0.6743 0.9422 0.9422 1.0707 1.0707 1.2215 1.2215 1.3156 1.3156 1.7073 1.7073 2.0111 2.0111 2.0704 2.0704 2.1257 2.1257 2.2039 2.2039 4.5524 4.5524 4.6330 4.6330 4.9352 4.9352 5.0092 5.0092 5.6971 5.6971 k = 0.0778 0.1347 0.4810 ( 8354 PWs) bands (ev): -11.0231 -11.0231 -11.0223 -11.0223 -9.4801 -9.4801 -9.4797 -9.4797 -9.4345 -9.4345 -9.4341 -9.4341 -6.3963 -6.3963 -6.3887 -6.3887 -2.1888 -2.1888 -1.9785 -1.9785 -1.5609 -1.5609 -1.2782 -1.2782 -0.9281 -0.9281 -0.7726 -0.7726 0.3367 0.3367 0.4821 0.4821 0.6761 0.6761 0.9461 0.9461 1.0753 1.0753 1.2202 1.2202 1.3200 1.3200 1.7145 1.7145 2.0308 2.0308 2.0749 2.0749 2.1307 2.1307 2.2212 2.2212 4.5490 4.5490 4.6274 4.6274 4.9193 4.9193 4.9917 4.9917 5.6861 5.6861 k = 0.0667 0.1155 0.4810 ( 8350 PWs) bands (ev): -11.0263 -11.0263 -11.0256 -11.0256 -9.4755 -9.4755 -9.4751 -9.4751 -9.4309 -9.4309 -9.4305 -9.4305 -6.4035 -6.4035 -6.3957 -6.3957 -2.1980 -2.1980 -1.9868 -1.9868 -1.5580 -1.5580 -1.2713 -1.2713 -0.9309 -0.9309 -0.7787 -0.7787 0.3372 0.3372 0.4831 0.4831 0.6768 0.6768 0.9472 0.9472 1.0839 1.0839 1.2178 1.2178 1.3241 1.3241 1.7189 1.7189 2.0427 2.0427 2.0867 2.0867 2.1345 2.1345 2.2392 2.2392 4.5469 4.5469 4.6220 4.6220 4.9035 4.9035 4.9746 4.9746 5.6766 5.6766 k = 0.0556 0.0962 0.4810 ( 8358 PWs) bands (ev): -11.0292 -11.0292 -11.0284 -11.0284 -9.4717 -9.4717 -9.4713 -9.4713 -9.4276 -9.4276 -9.4272 -9.4272 -6.4097 -6.4097 -6.4019 -6.4019 -2.2059 -2.2059 -1.9941 -1.9941 -1.5554 -1.5554 -1.2653 -1.2653 -0.9334 -0.9334 -0.7845 -0.7845 0.3374 0.3374 0.4843 0.4843 0.6766 0.6766 0.9463 0.9463 1.0959 1.0959 1.2144 1.2144 1.3275 1.3275 1.7210 1.7210 2.0472 2.0472 2.1037 2.1037 2.1380 2.1380 2.2565 2.2565 4.5464 4.5464 4.6169 4.6169 4.8882 4.8882 4.9581 4.9581 5.6689 5.6689 k = 0.0444 0.0770 0.4810 ( 8342 PWs) bands (ev): -11.0316 -11.0316 -11.0308 -11.0308 -9.4686 -9.4686 -9.4683 -9.4683 -9.4247 -9.4247 -9.4243 -9.4243 -6.4149 -6.4149 -6.4070 -6.4070 -2.2125 -2.2125 -2.0003 -2.0003 -1.5530 -1.5530 -1.2600 -1.2600 -0.9355 -0.9355 -0.7898 -0.7898 0.3376 0.3376 0.4855 0.4855 0.6760 0.6760 0.9442 0.9442 1.1101 1.1101 1.2097 1.2097 1.3300 1.3300 1.7216 1.7216 2.0488 2.0488 2.1192 2.1192 2.1429 2.1429 2.2720 2.2720 4.5472 4.5472 4.6123 4.6123 4.8742 4.8742 4.9430 4.9430 5.6630 5.6630 k = 0.0333 0.0577 0.4810 ( 8340 PWs) bands (ev): -11.0335 -11.0335 -11.0327 -11.0327 -9.4661 -9.4661 -9.4659 -9.4659 -9.4223 -9.4223 -9.4220 -9.4220 -6.4190 -6.4190 -6.4111 -6.4111 -2.2177 -2.2177 -2.0051 -2.0051 -1.5511 -1.5511 -1.2557 -1.2557 -0.9373 -0.9373 -0.7943 -0.7943 0.3378 0.3378 0.4866 0.4866 0.6751 0.6751 0.9418 0.9418 1.1254 1.1254 1.2034 1.2034 1.3319 1.3319 1.7211 1.7211 2.0493 2.0493 2.1283 2.1283 2.1514 2.1514 2.2849 2.2849 4.5491 4.5491 4.6082 4.6082 4.8622 4.8622 4.9299 4.9299 5.6588 5.6588 k = 0.0222 0.0385 0.4810 ( 8352 PWs) bands (ev): -11.0348 -11.0348 -11.0341 -11.0341 -9.4644 -9.4644 -9.4643 -9.4643 -9.4205 -9.4205 -9.4202 -9.4202 -6.4220 -6.4220 -6.4140 -6.4140 -2.2215 -2.2215 -2.0087 -2.0087 -1.5496 -1.5496 -1.2525 -1.2525 -0.9386 -0.9386 -0.7977 -0.7977 0.3379 0.3379 0.4875 0.4875 0.6743 0.6743 0.9397 0.9397 1.1408 1.1408 1.1953 1.1953 1.3331 1.3331 1.7203 1.7203 2.0496 2.0496 2.1319 2.1319 2.1611 2.1611 2.2946 2.2946 4.5514 4.5514 4.6048 4.6048 4.8530 4.8530 4.9196 4.9196 5.6561 5.6561 k = 0.0111 0.0192 0.4810 ( 8348 PWs) bands (ev): -11.0356 -11.0356 -11.0349 -11.0349 -9.4634 -9.4634 -9.4633 -9.4633 -9.4194 -9.4194 -9.4192 -9.4192 -6.4238 -6.4238 -6.4158 -6.4158 -2.2237 -2.2237 -2.0108 -2.0108 -1.5487 -1.5487 -1.2505 -1.2505 -0.9394 -0.9394 -0.7998 -0.7998 0.3379 0.3379 0.4881 0.4881 0.6738 0.6738 0.9384 0.9384 1.1551 1.1551 1.1858 1.1858 1.3338 1.3338 1.7196 1.7196 2.0497 2.0497 2.1333 2.1333 2.1679 2.1679 2.3005 2.3005 4.5534 4.5534 4.6025 4.6025 4.8472 4.8472 4.9130 4.9130 5.6546 5.6546 k = 0.0000 0.0000 0.4810 ( 8344 PWs) bands (ev): -11.0359 -11.0359 -11.0352 -11.0352 -9.4631 -9.4631 -9.4630 -9.4630 -9.4191 -9.4191 -9.4188 -9.4188 -6.4244 -6.4244 -6.4164 -6.4164 -2.2245 -2.2245 -2.0116 -2.0116 -1.5484 -1.5484 -1.2498 -1.2498 -0.9397 -0.9397 -0.8006 -0.8006 0.3380 0.3380 0.4883 0.4883 0.6736 0.6736 0.9379 0.9379 1.1635 1.1635 1.1789 1.1789 1.3340 1.3340 1.7194 1.7194 2.0498 2.0498 2.1337 2.1337 2.1704 2.1704 2.3026 2.3026 4.5542 4.5542 4.6016 4.6016 4.8453 4.8453 4.9108 4.9108 5.6542 5.6542 k = 0.5000 0.2887 0.4810 ( 8360 PWs) bands (ev): -10.9537 -10.9537 -10.9534 -10.9534 -9.5947 -9.5947 -9.5947 -9.5947 -9.4812 -9.4812 -9.4810 -9.4810 -6.2549 -6.2549 -6.2529 -6.2529 -1.9466 -1.9466 -1.8110 -1.8110 -1.6244 -1.6244 -1.4835 -1.4835 -0.7683 -0.7683 -0.7415 -0.7415 0.2396 0.2396 0.4486 0.4486 0.6626 0.6626 0.8426 0.8426 1.0274 1.0274 1.0302 1.0302 1.4605 1.4605 1.4852 1.4852 1.8432 1.8432 1.9736 1.9736 2.1140 2.1140 2.1149 2.1149 4.5783 4.5783 4.5982 4.5982 5.2332 5.2332 5.2670 5.2670 5.8623 5.8623 k = 0.5000 0.2887 0.4592 ( 8368 PWs) bands (ev): -10.9575 -10.9572 -10.9500 -10.9497 -9.5993 -9.5993 -9.5899 -9.5899 -9.4862 -9.4861 -9.4761 -9.4759 -6.2612 -6.2591 -6.2488 -6.2468 -1.9490 -1.9444 -1.8218 -1.8005 -1.6336 -1.6156 -1.4927 -1.4748 -0.7732 -0.7626 -0.7482 -0.7337 0.2306 0.2495 0.4338 0.4616 0.6499 0.6761 0.8307 0.8512 1.0149 1.0174 1.0391 1.0439 1.4530 1.4632 1.4690 1.5083 1.8398 1.8456 1.9557 1.9894 2.1054 2.1112 2.1212 2.1245 4.5709 4.5861 4.5927 4.6031 5.2130 5.2454 5.2512 5.2884 5.8438 5.8690 k = 0.5000 0.2887 0.4373 ( 8360 PWs) bands (ev): -10.9613 -10.9610 -10.9464 -10.9461 -9.6038 -9.6038 -9.5850 -9.5850 -9.4913 -9.4911 -9.4710 -9.4708 -6.2674 -6.2654 -6.2427 -6.2407 -1.9515 -1.9422 -1.8327 -1.7902 -1.6431 -1.6073 -1.5023 -1.4667 -0.7769 -0.7560 -0.7539 -0.7250 0.2226 0.2602 0.4173 0.4730 0.6381 0.6902 0.8157 0.8562 1.0019 1.0060 1.0501 1.0580 1.4427 1.4465 1.4786 1.5322 1.8351 1.8469 1.9373 2.0017 2.0988 2.1113 2.1289 2.1366 4.5644 4.5868 4.5938 4.6068 5.1912 5.2240 5.2666 5.3091 5.8242 5.8552 k = 0.5000 0.2887 0.4155 ( 8360 PWs) bands (ev): -10.9651 -10.9648 -10.9429 -10.9426 -9.6081 -9.6081 -9.5801 -9.5800 -9.4963 -9.4961 -9.4659 -9.4657 -6.2736 -6.2716 -6.2367 -6.2348 -1.9541 -1.9401 -1.8437 -1.7804 -1.6527 -1.5994 -1.5122 -1.4593 -0.7796 -0.7583 -0.7488 -0.7155 0.2156 0.2717 0.3995 0.4828 0.6273 0.7045 0.7980 0.8576 0.9882 0.9962 1.0607 1.0721 1.4240 1.4412 1.4889 1.5563 1.8295 1.8473 1.9193 2.0091 2.0944 2.1163 2.1377 2.1500 4.5590 4.5812 4.6008 4.6087 5.1686 5.2036 5.2788 5.3286 5.8039 5.8417 k = 0.5000 0.2887 0.3936 ( 8348 PWs) bands (ev): -10.9689 -10.9687 -10.9394 -10.9392 -9.6122 -9.6122 -9.5751 -9.5750 -9.5011 -9.5009 -9.4609 -9.4608 -6.2798 -6.2778 -6.2309 -6.2290 -1.9567 -1.9380 -1.8547 -1.7711 -1.6623 -1.5922 -1.5221 -1.4528 -0.7810 -0.7616 -0.7410 -0.7052 0.2098 0.2838 0.3805 0.4912 0.6172 0.7183 0.7782 0.8556 0.9743 0.9880 1.0709 1.0857 1.4072 1.4368 1.4999 1.5803 1.8231 1.8472 1.9023 2.0115 2.0920 2.1252 2.1476 2.1643 4.5549 4.5759 4.6065 4.6082 5.1461 5.1846 5.2878 5.3465 5.7832 5.8287 k = 0.5000 0.2887 0.3717 ( 8356 PWs) bands (ev): -10.9727 -10.9724 -10.9362 -10.9359 -9.6160 -9.6160 -9.5701 -9.5700 -9.5059 -9.5056 -9.4560 -9.4559 -6.2859 -6.2840 -6.2253 -6.2234 -1.9596 -1.9359 -1.8656 -1.7628 -1.6714 -1.5855 -1.5320 -1.4472 -0.7812 -0.7636 -0.7328 -0.6944 0.2050 0.2962 0.3608 0.4983 0.6076 0.7311 0.7566 0.8506 0.9603 0.9813 1.0810 1.0986 1.3926 1.4331 1.5113 1.6033 1.8165 1.8467 1.8870 2.0105 2.0914 2.1353 2.1597 2.1793 4.5523 4.5712 4.6051 4.6101 5.1246 5.1678 5.2933 5.3623 5.7623 5.8164 k = 0.5000 0.2887 0.3499 ( 8356 PWs) bands (ev): -10.9764 -10.9762 -10.9330 -10.9327 -9.6197 -9.6197 -9.5651 -9.5650 -9.5104 -9.5102 -9.4512 -9.4511 -6.2919 -6.2900 -6.2198 -6.2180 -1.9625 -1.9338 -1.8765 -1.7559 -1.6796 -1.5793 -1.5418 -1.4426 -0.7801 -0.7644 -0.7244 -0.6832 0.2014 0.3088 0.3407 0.5041 0.5983 0.7337 0.7423 0.8434 0.9467 0.9755 1.0912 1.1105 1.3803 1.4299 1.5230 1.6246 1.8105 1.8462 1.8739 2.0077 2.0925 2.1439 2.1747 2.1946 4.5509 4.5670 4.5992 4.6110 5.1051 5.1534 5.2956 5.3759 5.7417 5.8049 k = 0.5000 0.2887 0.3280 ( 8366 PWs) bands (ev): -10.9801 -10.9798 -10.9300 -10.9298 -9.6231 -9.6231 -9.5602 -9.5601 -9.5148 -9.5146 -9.4465 -9.4464 -6.2977 -6.2959 -6.2146 -6.2129 -1.9655 -1.9317 -1.8872 -1.7511 -1.6862 -1.5735 -1.5513 -1.4390 -0.7779 -0.7642 -0.7157 -0.6717 0.1988 0.3207 0.3213 0.5085 0.5892 0.7102 0.7516 0.8346 0.9338 0.9700 1.1017 1.1214 1.3702 1.4269 1.5345 1.6432 1.8059 1.8459 1.8631 2.0043 2.0950 2.1502 2.1918 2.2099 4.5504 4.5624 4.5911 4.6089 5.0883 5.1418 5.2947 5.3868 5.7219 5.7942 k = 0.5000 0.2887 0.3061 ( 8354 PWs) bands (ev): -10.9836 -10.9834 -10.9272 -10.9270 -9.6262 -9.6262 -9.5555 -9.5553 -9.5189 -9.5187 -9.4420 -9.4419 -6.3033 -6.3016 -6.2097 -6.2080 -1.9685 -1.9294 -1.8976 -1.7496 -1.6899 -1.5682 -1.5606 -1.4365 -0.7745 -0.7629 -0.7070 -0.6601 0.1973 0.3010 0.3333 0.5110 0.5808 0.6865 0.7588 0.8249 0.9218 0.9646 1.1125 1.1314 1.3623 1.4238 1.5458 1.6578 1.8040 1.8462 1.8549 2.0013 2.0985 2.1545 2.2098 2.2251 4.5499 4.5556 4.5830 4.6042 5.0751 5.1329 5.2913 5.3948 5.7034 5.7844 k = 0.5000 0.2887 0.2843 ( 8348 PWs) bands (ev): -10.9871 -10.9868 -10.9246 -10.9243 -9.6291 -9.6291 -9.5510 -9.5508 -9.5227 -9.5225 -9.4377 -9.4376 -6.3087 -6.3071 -6.2050 -6.2034 -1.9716 -1.9269 -1.9078 -1.7517 -1.6904 -1.5694 -1.5631 -1.4350 -0.7702 -0.7607 -0.6983 -0.6485 0.1968 0.2822 0.3445 0.5106 0.5737 0.6631 0.7638 0.8149 0.9109 0.9587 1.1237 1.1406 1.3566 1.4202 1.5566 1.6672 1.8057 1.8476 1.8492 1.9993 2.1027 2.1571 2.2278 2.2399 4.5436 4.5476 4.5782 4.5985 5.0656 5.1268 5.2856 5.3994 5.6867 5.7753 k = 0.5000 0.2887 0.2624 ( 8376 PWs) bands (ev): -10.9903 -10.9901 -10.9221 -10.9219 -9.6318 -9.6318 -9.5470 -9.5468 -9.5261 -9.5258 -9.4337 -9.4336 -6.3138 -6.3123 -6.2005 -6.1990 -1.9747 -1.9242 -1.9177 -1.7572 -1.6879 -1.5777 -1.5582 -1.4345 -0.7650 -0.7577 -0.6896 -0.6373 0.1972 0.2644 0.3544 0.5062 0.5691 0.6407 0.7669 0.8051 0.9008 0.9522 1.1353 1.1493 1.3526 1.4159 1.5667 1.6711 1.8104 1.8458 1.8511 1.9987 2.1073 2.1582 2.2452 2.2541 4.5264 4.5404 4.5771 4.5948 5.0600 5.1229 5.2784 5.4006 5.6724 5.7666 k = 0.5000 0.2887 0.2405 ( 8380 PWs) bands (ev): -10.9934 -10.9932 -10.9198 -10.9196 -9.6342 -9.6342 -9.5437 -9.5434 -9.5287 -9.5283 -9.4298 -9.4297 -6.3187 -6.3172 -6.1964 -6.1950 -1.9778 -1.9272 -1.9213 -1.7648 -1.6837 -1.5855 -1.5535 -1.4351 -0.7592 -0.7540 -0.6809 -0.6265 0.1985 0.2480 0.3623 0.4974 0.5674 0.6200 0.7687 0.7959 0.8916 0.9449 1.1472 1.1577 1.3500 1.4108 1.5761 1.6706 1.8163 1.8442 1.8580 1.9997 2.1122 2.1577 2.2617 2.2677 4.5058 4.5267 4.5784 4.5951 5.0579 5.1209 5.2703 5.3983 5.6609 5.7584 k = 0.5000 0.2887 0.2187 ( 8382 PWs) bands (ev): -10.9963 -10.9961 -10.9177 -10.9176 -9.6364 -9.6364 -9.5419 -9.5416 -9.5297 -9.5293 -9.4262 -9.4261 -6.3232 -6.3219 -6.1926 -6.1913 -1.9808 -1.9362 -1.9180 -1.7735 -1.6787 -1.5928 -1.5486 -1.4366 -0.7529 -0.7500 -0.6723 -0.6164 0.2007 0.2334 0.3675 0.4848 0.5679 0.6018 0.7697 0.7877 0.8828 0.9366 1.1594 1.1660 1.3484 1.4049 1.5847 1.6670 1.8211 1.8438 1.8692 2.0027 2.1170 2.1558 2.2770 2.2804 4.4834 4.5077 4.5812 4.5987 5.0586 5.1203 5.2619 5.3925 5.6523 5.7504 k = 0.5000 0.2887 0.1968 ( 8370 PWs) bands (ev): -10.9990 -10.9989 -10.9158 -10.9157 -9.6383 -9.6383 -9.5421 -9.5418 -9.5287 -9.5283 -9.4229 -9.4228 -6.3274 -6.3262 -6.1892 -6.1880 -1.9837 -1.9447 -1.9144 -1.7829 -1.6735 -1.5995 -1.5437 -1.4389 -0.7466 -0.7456 -0.6636 -0.6072 0.2036 0.2207 0.3694 0.4697 0.5698 0.5869 0.7705 0.7807 0.8743 0.9275 1.1716 1.1743 1.3474 1.3981 1.5926 1.6619 1.8242 1.8441 1.8839 2.0075 2.1215 2.1526 2.2910 2.2922 4.4604 4.4857 4.5852 4.6041 5.0617 5.1206 5.2540 5.3837 5.6465 5.7425 k = 0.5000 0.2887 0.1749 ( 8372 PWs) bands (ev): -11.0015 -11.0013 -10.9142 -10.9140 -9.6400 -9.6400 -9.5435 -9.5434 -9.5264 -9.5261 -9.4199 -9.4198 -6.3312 -6.3301 -6.1860 -6.1849 -1.9863 -1.9527 -1.9105 -1.7925 -1.6685 -1.6056 -1.5385 -1.4421 -0.7410 -0.7403 -0.6549 -0.5992 0.2071 0.2102 0.3676 0.4531 0.5721 0.5758 0.7716 0.7752 0.8658 0.9176 1.1829 1.1838 1.3463 1.3906 1.5997 1.6564 1.8263 1.8446 1.9009 2.0140 2.1255 2.1483 2.3031 2.3035 4.4375 4.4622 4.5899 4.6102 5.0663 5.1214 5.2469 5.3723 5.6433 5.7347 k = 0.5000 0.2887 0.1531 ( 8384 PWs) bands (ev): -11.0037 -11.0036 -10.9127 -10.9125 -9.6415 -9.6415 -9.5454 -9.5453 -9.5237 -9.5236 -9.4172 -9.4171 -6.3346 -6.3336 -6.1832 -6.1823 -1.9887 -1.9600 -1.9061 -1.8022 -1.6637 -1.6112 -1.5330 -1.4460 -0.7365 -0.7344 -0.6463 -0.5925 0.2022 0.2110 0.3622 0.4356 0.5686 0.5744 0.7713 0.7733 0.8573 0.9070 1.1918 1.1958 1.3449 1.3826 1.6060 1.6510 1.8278 1.8448 1.9189 2.0219 2.1288 2.1429 2.3129 2.3145 4.4156 4.4387 4.5951 4.6162 5.0721 5.1223 5.2413 5.3591 5.6424 5.7268 k = 0.5000 0.2887 0.1312 ( 8396 PWs) bands (ev): -11.0056 -11.0055 -10.9114 -10.9113 -9.6428 -9.6428 -9.5473 -9.5472 -9.5212 -9.5211 -9.4148 -9.4147 -6.3376 -6.3368 -6.1808 -6.1800 -1.9907 -1.9667 -1.9013 -1.8117 -1.6593 -1.6163 -1.5272 -1.4506 -0.7321 -0.7290 -0.6376 -0.5873 0.1967 0.2151 0.3539 0.4179 0.5650 0.5762 0.7691 0.7758 0.8488 0.8959 1.2009 1.2074 1.3428 1.3741 1.6117 1.6463 1.8290 1.8446 1.9372 2.0304 2.1312 2.1368 2.3216 2.3240 4.3955 4.4161 4.6006 4.6216 5.0785 5.1230 5.2375 5.3447 5.6433 5.7188 k = 0.5000 0.2887 0.1093 ( 8388 PWs) bands (ev): -11.0073 -11.0072 -10.9103 -10.9102 -9.6438 -9.6438 -9.5489 -9.5489 -9.5189 -9.5188 -9.4128 -9.4127 -6.3402 -6.3394 -6.1787 -6.1780 -1.9923 -1.9727 -1.8961 -1.8211 -1.6552 -1.6209 -1.5211 -1.4557 -0.7280 -0.7245 -0.6289 -0.5837 0.1939 0.2189 0.3443 0.4004 0.5640 0.5775 0.7686 0.7793 0.8406 0.8844 1.2102 1.2183 1.3399 1.3655 1.6166 1.6424 1.8301 1.8440 1.9555 2.0386 2.1305 2.1325 2.3291 2.3319 4.3776 4.3954 4.6062 4.6260 5.0851 5.1233 5.2359 5.3297 5.6457 5.7109 k = 0.5000 0.2887 0.0875 ( 8376 PWs) bands (ev): -11.0087 -11.0086 -10.9094 -10.9093 -9.6447 -9.6447 -9.5503 -9.5503 -9.5169 -9.5169 -9.4111 -9.4110 -6.3423 -6.3417 -6.1770 -6.1764 -1.9934 -1.9780 -1.8904 -1.8302 -1.6515 -1.6251 -1.5147 -1.4614 -0.7243 -0.7208 -0.6204 -0.5819 0.1936 0.2218 0.3350 0.3837 0.5649 0.5781 0.7698 0.7835 0.8329 0.8727 1.2194 1.2282 1.3364 1.3569 1.6209 1.6393 1.8313 1.8430 1.9732 2.0453 2.1247 2.1327 2.3355 2.3382 4.3626 4.3772 4.6118 4.6293 5.0917 5.1230 5.2365 5.3146 5.6494 5.7029 k = 0.5000 0.2887 0.0656 ( 8368 PWs) bands (ev): -11.0098 -11.0097 -10.9087 -10.9086 -9.6453 -9.6453 -9.5515 -9.5515 -9.5154 -9.5153 -9.4097 -9.4097 -6.3439 -6.3434 -6.1756 -6.1752 -1.9939 -1.9825 -1.8843 -1.8390 -1.6481 -1.6289 -1.5080 -1.4675 -0.7211 -0.7180 -0.6121 -0.5819 0.1957 0.2230 0.3280 0.3680 0.5668 0.5780 0.7725 0.7877 0.8266 0.8612 1.2282 1.2367 1.3330 1.3486 1.6244 1.6370 1.8325 1.8417 1.9902 2.0490 2.1205 2.1317 2.3406 2.3430 4.3509 4.3620 4.6170 4.6312 5.0981 5.1220 5.2395 5.2999 5.6541 5.6950 k = 0.5000 0.2887 0.0437 ( 8394 PWs) bands (ev): -11.0105 -11.0105 -10.9082 -10.9081 -9.6458 -9.6458 -9.5523 -9.5523 -9.5143 -9.5142 -9.4088 -9.4088 -6.3450 -6.3447 -6.1746 -6.1743 -1.9938 -1.9863 -1.8778 -1.8475 -1.6449 -1.6324 -1.5012 -1.4739 -0.7186 -0.7163 -0.6045 -0.5836 0.1998 0.2216 0.3248 0.3538 0.5692 0.5772 0.7764 0.7904 0.8233 0.8501 1.2361 1.2430 1.3302 1.3411 1.6273 1.6351 1.8339 1.8402 2.0061 2.0482 2.1190 2.1296 2.3445 2.3462 4.3428 4.3503 4.6217 4.6317 5.1039 5.1201 5.2448 5.2859 5.6596 5.6872 k = 0.5000 0.2887 0.0219 ( 8402 PWs) bands (ev): -11.0110 -11.0110 -10.9079 -10.9079 -9.6461 -9.6461 -9.5528 -9.5528 -9.5136 -9.5136 -9.4082 -9.4082 -6.3457 -6.3456 -6.1740 -6.1739 -1.9930 -1.9893 -1.8708 -1.8557 -1.6418 -1.6356 -1.4943 -1.4806 -0.7167 -0.7155 -0.5975 -0.5868 0.2055 0.2176 0.3263 0.3416 0.5716 0.5758 0.7811 0.7897 0.8248 0.8398 1.2423 1.2462 1.3292 1.3349 1.6297 1.6334 1.8354 1.8386 2.0205 2.0426 2.1202 2.1266 2.3470 2.3479 4.3386 4.3424 4.6257 4.6309 5.1092 5.1173 5.2523 5.2732 5.6657 5.6797 k = 0.5000 0.2887-0.0000 ( 8400 PWs) bands (ev): -11.0112 -11.0112 -10.9078 -10.9078 -9.6462 -9.6462 -9.5530 -9.5530 -9.5133 -9.5133 -9.4080 -9.4080 -6.3459 -6.3459 -6.1737 -6.1737 -1.9915 -1.9915 -1.8635 -1.8635 -1.6388 -1.6388 -1.4874 -1.4874 -0.7157 -0.7157 -0.5916 -0.5916 0.2118 0.2118 0.3322 0.3322 0.5739 0.5739 0.7860 0.7860 0.8310 0.8310 1.2459 1.2459 1.3308 1.3308 1.6317 1.6317 1.8369 1.8369 2.0330 2.0330 2.1232 2.1232 2.3482 2.3482 4.3384 4.3384 4.6289 4.6289 5.1137 5.1137 5.2619 5.2619 5.6725 5.6725 k = 0.3333 0.5774-0.0000 ( 8451 PWs) bands (ev): -10.9502 -10.9500 -10.9500 -10.9493 -9.6884 -9.6884 -9.5042 -9.5042 -9.5036 -9.5034 -9.4721 -9.4721 -6.2425 -6.2355 -6.2355 -6.2314 -2.0095 -2.0095 -1.8070 -1.8070 -1.7542 -1.5731 -1.4998 -1.4998 -0.6716 -0.6706 -0.6706 -0.5660 0.1051 0.1836 0.1836 0.4429 0.4726 0.4726 0.7363 0.7363 1.0165 1.0165 1.1524 1.3600 1.3600 1.4018 1.6342 1.6342 1.6647 2.0543 2.0823 2.1022 2.1022 2.2673 2.2673 2.3958 4.3040 4.3332 4.3332 4.3659 4.7210 4.7210 5.6201 5.6201 5.7855 5.8042 k = 0.3333 0.5774 0.0219 ( 8445 PWs) bands (ev): -10.9501 -10.9501 -10.9498 -10.9493 -9.6881 -9.6881 -9.5048 -9.5041 -9.5037 -9.5030 -9.4724 -9.4724 -6.2427 -6.2370 -6.2339 -6.2312 -2.0099 -2.0081 -1.8097 -1.8040 -1.7539 -1.5732 -1.5009 -1.4996 -0.6830 -0.6730 -0.6583 -0.5651 0.1065 0.1786 0.1891 0.4435 0.4691 0.4742 0.7333 0.7418 1.0000 1.0334 1.1522 1.3511 1.3693 1.4009 1.6281 1.6402 1.6649 2.0537 2.0809 2.0994 2.1040 2.2445 2.2878 2.3955 4.3023 4.3209 4.3474 4.3702 4.7194 4.7256 5.6174 5.6234 5.7855 5.8044 k = 0.3333 0.5774 0.0437 ( 8445 PWs) bands (ev): -10.9502 -10.9501 -10.9495 -10.9491 -9.6873 -9.6873 -9.5055 -9.5048 -9.5034 -9.5027 -9.4733 -9.4733 -6.2431 -6.2385 -6.2322 -6.2305 -2.0092 -2.0055 -1.8121 -1.8007 -1.7530 -1.5735 -1.5030 -1.5005 -0.6954 -0.6770 -0.6466 -0.5627 0.1106 0.1740 0.1948 0.4454 0.4637 0.4742 0.7328 0.7500 0.9843 1.0503 1.1514 1.3426 1.3789 1.3981 1.6220 1.6461 1.6655 2.0520 2.0768 2.0958 2.1046 2.2199 2.3056 2.3945 4.2987 4.3106 4.3630 4.3818 4.7209 4.7332 5.6152 5.6272 5.7855 5.8048 k = 0.3333 0.5774 0.0656 ( 8433 PWs) bands (ev): -10.9501 -10.9500 -10.9492 -10.9488 -9.6860 -9.6860 -9.5064 -9.5057 -9.5032 -9.5025 -9.4747 -9.4747 -6.2437 -6.2397 -6.2305 -6.2295 -2.0075 -2.0019 -1.8142 -1.7973 -1.7516 -1.5740 -1.5060 -1.5022 -0.7075 -0.6828 -0.6357 -0.5594 0.1173 0.1698 0.2008 0.4485 0.4566 0.4728 0.7341 0.7605 0.9698 1.0669 1.1500 1.3345 1.3887 1.3935 1.6160 1.6518 1.6667 2.0486 2.0708 2.0915 2.1036 2.1942 2.3203 2.3928 4.2955 4.3026 4.3799 4.3981 4.7254 4.7438 5.6135 5.6316 5.7854 5.8056 k = 0.3333 0.5774 0.0875 ( 8415 PWs) bands (ev): -10.9500 -10.9499 -10.9488 -10.9484 -9.6842 -9.6842 -9.5074 -9.5067 -9.5033 -9.5026 -9.4767 -9.4767 -6.2443 -6.2409 -6.2288 -6.2284 -2.0047 -1.9973 -1.8158 -1.7937 -1.7496 -1.5748 -1.5099 -1.5050 -0.7192 -0.6899 -0.6258 -0.5560 0.1268 0.1661 0.2070 0.4482 0.4528 0.4708 0.7367 0.7730 0.9571 1.0829 1.1480 1.3268 1.3870 1.3988 1.6101 1.6575 1.6683 2.0428 2.0642 2.0865 2.0998 2.1690 2.3319 2.3899 4.2941 4.2969 4.3976 4.4174 4.7330 4.7572 5.6123 5.6366 5.7852 5.8067 k = 0.3333 0.5774 0.1093 ( 8412 PWs) bands (ev): -10.9499 -10.9497 -10.9484 -10.9480 -9.6819 -9.6819 -9.5085 -9.5078 -9.5035 -9.5028 -9.4793 -9.4793 -6.2448 -6.2418 -6.2272 -6.2271 -2.0009 -1.9916 -1.8171 -1.7901 -1.7470 -1.5758 -1.5147 -1.5087 -0.7301 -0.6974 -0.6172 -0.5530 0.1389 0.1629 0.2132 0.4388 0.4583 0.4686 0.7395 0.7870 0.9468 1.0979 1.1452 1.3197 1.3788 1.4088 1.6043 1.6631 1.6706 2.0338 2.0583 2.0810 2.0909 2.1469 2.3402 2.3857 4.2936 4.2952 4.4159 4.4386 4.7437 4.7736 5.6116 5.6420 5.7848 5.8081 k = 0.3333 0.5774 0.1312 ( 8412 PWs) bands (ev): -10.9496 -10.9495 -10.9479 -10.9476 -9.6791 -9.6791 -9.5096 -9.5089 -9.5038 -9.5031 -9.4824 -9.4824 -6.2452 -6.2425 -6.2259 -6.2257 -1.9960 -1.9850 -1.8180 -1.7864 -1.7439 -1.5771 -1.5203 -1.5134 -0.7401 -0.7049 -0.6102 -0.5511 0.1535 0.1601 0.2194 0.4289 0.4648 0.4669 0.7418 0.8022 0.9396 1.1116 1.1416 1.3131 1.3689 1.4186 1.5987 1.6687 1.6735 2.0220 2.0534 2.0742 2.0750 2.1312 2.3450 2.3799 4.2927 4.2992 4.4344 4.4610 4.7575 4.7927 5.6113 5.6478 5.7842 5.8099 k = 0.3333 0.5774 0.1531 ( 8403 PWs) bands (ev): -10.9493 -10.9491 -10.9474 -10.9471 -9.6758 -9.6757 -9.5108 -9.5101 -9.5044 -9.5036 -9.4860 -9.4860 -6.2455 -6.2430 -6.2247 -6.2243 -1.9903 -1.9774 -1.8185 -1.7829 -1.7403 -1.5786 -1.5268 -1.5191 -0.7490 -0.7120 -0.6050 -0.5504 0.1577 0.1706 0.2252 0.4190 0.4662 0.4724 0.7427 0.8182 0.9362 1.1237 1.1371 1.3075 1.3573 1.4280 1.5934 1.6744 1.6772 2.0084 2.0490 2.0504 2.0686 2.1215 2.3464 2.3722 4.2943 4.3061 4.4526 4.4840 4.7743 4.8146 5.6115 5.6538 5.7834 5.8120 k = 0.3333 0.5774 0.1749 ( 8391 PWs) bands (ev): -10.9489 -10.9488 -10.9469 -10.9466 -9.6720 -9.6720 -9.5120 -9.5113 -9.5050 -9.5043 -9.4901 -9.4901 -6.2456 -6.2432 -6.2236 -6.2230 -1.9836 -1.9689 -1.8187 -1.7794 -1.7361 -1.5805 -1.5340 -1.5256 -0.7568 -0.7183 -0.6018 -0.5512 0.1558 0.1899 0.2306 0.4096 0.4666 0.4809 0.7419 0.8344 0.9369 1.1315 1.1336 1.3029 1.3442 1.4365 1.5885 1.6802 1.6818 1.9940 2.0234 2.0450 2.0618 2.1146 2.3444 2.3626 4.2983 4.3158 4.4702 4.5070 4.7941 4.8392 5.6122 5.6599 5.7824 5.7945 k = 0.3333 0.5774 0.1968 ( 8394 PWs) bands (ev): -10.9485 -10.9483 -10.9464 -10.9461 -9.6678 -9.6677 -9.5132 -9.5125 -9.5059 -9.5051 -9.4947 -9.4947 -6.2454 -6.2432 -6.2226 -6.2219 -1.9761 -1.9596 -1.8185 -1.7761 -1.7315 -1.5828 -1.5418 -1.5330 -0.7633 -0.7237 -0.6005 -0.5537 0.1543 0.2112 0.2352 0.4011 0.4685 0.4901 0.7392 0.8506 0.9416 1.1248 1.1410 1.2997 1.3297 1.4437 1.5841 1.6862 1.6873 1.9793 1.9959 2.0411 2.0547 2.1084 2.3391 2.3510 4.3045 4.3282 4.4868 4.5294 4.8169 4.8664 5.6132 5.6656 5.7740 5.7813 k = 0.3333 0.5774 0.2187 ( 8391 PWs) bands (ev): -10.9481 -10.9479 -10.9459 -10.9455 -9.6631 -9.6631 -9.5144 -9.5137 -9.5068 -9.5060 -9.4997 -9.4997 -6.2451 -6.2430 -6.2218 -6.2210 -1.9679 -1.9495 -1.8180 -1.7731 -1.7264 -1.5854 -1.5503 -1.5412 -0.7684 -0.7279 -0.6014 -0.5576 0.1532 0.2342 0.2386 0.3941 0.4718 0.5000 0.7352 0.8662 0.9501 1.1171 1.1457 1.2982 1.3139 1.4491 1.5802 1.6923 1.6939 1.9648 1.9693 2.0375 2.0474 2.1023 2.3306 2.3375 4.3128 4.3430 4.5021 4.5507 4.8424 4.8961 5.6148 5.6705 5.7522 5.7803 k = 0.3333 0.5774 0.2405 ( 8397 PWs) bands (ev): -10.9476 -10.9474 -10.9453 -10.9450 -9.6580 -9.6580 -9.5155 -9.5148 -9.5078 -9.5071 -9.5052 -9.5052 -6.2445 -6.2426 -6.2213 -6.2204 -1.9589 -1.9388 -1.8173 -1.7703 -1.7209 -1.5884 -1.5594 -1.5502 -0.7720 -0.7308 -0.6043 -0.5631 0.1525 0.2404 0.2587 0.3891 0.4762 0.5102 0.7307 0.8807 0.9617 1.1085 1.1476 1.2970 1.2985 1.4524 1.5770 1.6983 1.7016 1.9450 1.9507 2.0343 2.0399 2.0959 2.3193 2.3221 4.3231 4.3601 4.5156 4.5704 4.8706 4.9283 5.6167 5.6729 5.7307 5.7793 k = 0.3333 0.5774 0.2624 ( 8382 PWs) bands (ev): -10.9471 -10.9469 -10.9448 -10.9445 -9.6526 -9.6526 -9.5165 -9.5158 -9.5111 -9.5110 -9.5089 -9.5082 -6.2437 -6.2419 -6.2209 -6.2199 -1.9493 -1.9275 -1.8164 -1.7680 -1.7151 -1.5918 -1.5688 -1.5597 -0.7741 -0.7323 -0.6091 -0.5700 0.1523 0.2404 0.2843 0.3865 0.4812 0.5204 0.7266 0.8937 0.9757 1.0992 1.1473 1.2791 1.3002 1.4532 1.5747 1.7036 1.7104 1.9243 1.9372 2.0318 2.0325 2.0892 2.3049 2.3051 4.3351 4.3791 4.5271 4.5881 4.9015 4.9627 5.6188 5.6684 5.7136 5.7695 k = 0.3333 0.5774 0.2843 ( 8382 PWs) bands (ev): -10.9465 -10.9463 -10.9444 -10.9441 -9.6467 -9.6467 -9.5177 -9.5172 -9.5169 -9.5167 -9.5101 -9.5093 -6.2428 -6.2410 -6.2207 -6.2197 -1.9392 -1.9158 -1.8153 -1.7661 -1.7089 -1.5956 -1.5785 -1.5698 -0.7747 -0.7324 -0.6157 -0.5781 0.1525 0.2385 0.3106 0.3863 0.4863 0.5303 0.7239 0.9043 0.9915 1.0898 1.1455 1.2603 1.3030 1.4513 1.5734 1.7073 1.7202 1.9086 1.9244 2.0252 2.0302 2.0823 2.2862 2.2885 4.3487 4.3996 4.5361 4.6033 4.9347 4.9991 5.6208 5.6511 5.7066 5.7457 k = 0.3333 0.5774 0.3061 ( 8382 PWs) bands (ev): -10.9460 -10.9458 -10.9439 -10.9437 -9.6406 -9.6406 -9.5238 -9.5238 -9.5182 -9.5175 -9.5113 -9.5105 -6.2416 -6.2399 -6.2208 -6.2197 -1.9288 -1.9039 -1.8141 -1.7647 -1.7024 -1.5999 -1.5883 -1.5801 -0.7737 -0.7312 -0.6238 -0.5873 0.1532 0.2348 0.3374 0.3887 0.4907 0.5395 0.7235 0.9118 1.0086 1.0806 1.1432 1.2408 1.3065 1.4465 1.5734 1.7081 1.7310 1.8992 1.9123 2.0181 2.0297 2.0754 2.2662 2.2696 4.3636 4.4214 4.5426 4.6156 4.9701 5.0374 5.6217 5.6244 5.7062 5.7213 k = 0.3333 0.5774 0.3280 ( 8382 PWs) bands (ev): -10.9455 -10.9453 -10.9436 -10.9433 -9.6341 -9.6341 -9.5306 -9.5306 -9.5189 -9.5182 -9.5125 -9.5117 -6.2403 -6.2387 -6.2211 -6.2200 -1.9182 -1.8920 -1.8129 -1.7639 -1.6957 -1.6045 -1.5980 -1.5906 -0.7711 -0.7285 -0.6333 -0.5974 0.1545 0.2296 0.3642 0.3932 0.4935 0.5473 0.7263 0.9154 1.0263 1.0724 1.1413 1.2208 1.3101 1.4390 1.5749 1.7053 1.7425 1.8969 1.9007 2.0113 2.0307 2.0688 2.2452 2.2488 4.3796 4.4440 4.5464 4.6248 5.0074 5.0773 5.5933 5.6191 5.6986 5.7076 k = 0.3333 0.5774 0.3499 ( 8382 PWs) bands (ev): -10.9450 -10.9448 -10.9433 -10.9430 -9.6274 -9.6274 -9.5376 -9.5376 -9.5195 -9.5187 -9.5137 -9.5129 -6.2388 -6.2373 -6.2217 -6.2205 -1.9075 -1.8806 -1.8114 -1.7638 -1.6888 -1.6095 -1.6073 -1.6010 -0.7671 -0.7244 -0.6440 -0.6081 0.1564 0.2233 0.3908 0.3996 0.4942 0.5532 0.7328 0.9146 1.0443 1.0658 1.1404 1.2004 1.3137 1.4291 1.5779 1.6988 1.7547 1.8897 1.9014 2.0050 2.0334 2.0629 2.2234 2.2264 4.3965 4.4670 4.5472 4.6305 5.0465 5.1184 5.5595 5.6086 5.6823 5.7088 k = 0.3333 0.5774 0.3717 ( 8391 PWs) bands (ev): -10.9445 -10.9443 -10.9430 -10.9428 -9.6204 -9.6204 -9.5449 -9.5449 -9.5198 -9.5191 -9.5148 -9.5140 -6.2373 -6.2357 -6.2224 -6.2212 -1.8970 -1.8701 -1.8097 -1.7646 -1.6818 -1.6161 -1.6149 -1.6109 -0.7616 -0.7191 -0.6554 -0.6194 0.1589 0.2164 0.4073 0.4167 0.4924 0.5567 0.7430 0.9091 1.0615 1.0621 1.1405 1.1799 1.3173 1.4172 1.5826 1.6893 1.7672 1.8791 1.9113 1.9993 2.0382 2.0584 2.2013 2.2027 4.4138 4.4902 4.5453 4.6326 5.0869 5.1603 5.5238 5.5866 5.6757 5.7092 k = 0.3333 0.5774 0.3936 ( 8391 PWs) bands (ev): -10.9441 -10.9438 -10.9428 -10.9426 -9.6132 -9.6132 -9.5523 -9.5523 -9.5200 -9.5193 -9.5159 -9.5151 -6.2356 -6.2341 -6.2234 -6.2221 -1.8868 -1.8613 -1.8071 -1.7663 -1.6747 -1.6239 -1.6206 -1.6199 -0.7547 -0.7125 -0.6674 -0.6309 0.1621 0.2091 0.4161 0.4416 0.4883 0.5570 0.7566 0.8993 1.0602 1.0792 1.1413 1.1596 1.3212 1.4039 1.5889 1.6780 1.7797 1.8688 1.9247 1.9941 2.0453 2.0558 2.1783 2.1791 4.4314 4.5129 4.5405 4.6311 5.1283 5.2023 5.4871 5.5562 5.6761 5.7085 k = 0.3333 0.5774 0.4155 ( 8373 PWs) bands (ev): -10.9437 -10.9435 -10.9427 -10.9425 -9.6058 -9.6058 -9.5599 -9.5599 -9.5201 -9.5193 -9.5169 -9.5161 -6.2339 -6.2325 -6.2245 -6.2233 -1.8773 -1.8551 -1.8033 -1.7692 -1.6675 -1.6305 -1.6276 -1.6266 -0.7466 -0.7048 -0.6797 -0.6425 0.1659 0.2018 0.4257 0.4650 0.4821 0.5540 0.7730 0.8858 1.0623 1.0951 1.1399 1.1417 1.3259 1.3899 1.5969 1.6656 1.7922 1.8586 1.9395 1.9893 2.0548 2.0563 2.1537 2.1572 4.4490 4.5331 4.5349 4.6261 5.1702 5.2431 5.4505 5.5212 5.6798 5.7068 k = 0.3333 0.5774 0.4373 ( 8370 PWs) bands (ev): -10.9433 -10.9431 -10.9427 -10.9425 -9.5983 -9.5983 -9.5675 -9.5675 -9.5199 -9.5192 -9.5178 -9.5170 -6.2322 -6.2308 -6.2258 -6.2245 -1.8688 -1.8523 -1.7980 -1.7733 -1.6604 -1.6354 -1.6336 -1.6330 -0.7373 -0.6962 -0.6921 -0.6541 0.1705 0.1947 0.4357 0.4744 0.4868 0.5472 0.7915 0.8693 1.0679 1.1093 1.1213 1.1406 1.3322 1.3759 1.6062 1.6530 1.8043 1.8483 1.9535 1.9847 2.0612 2.0668 2.1296 2.1360 4.4661 4.5233 4.5556 4.6177 5.2118 5.2793 5.4174 5.4840 5.6848 5.7039 k = 0.3333 0.5774 0.4592 ( 8364 PWs) bands (ev): -10.9431 -10.9429 -10.9428 -10.9425 -9.5907 -9.5907 -9.5752 -9.5752 -9.5196 -9.5189 -9.5185 -9.5178 -6.2305 -6.2291 -6.2273 -6.2260 -1.8615 -1.8527 -1.7915 -1.7785 -1.6533 -1.6396 -1.6384 -1.6375 -0.7270 -0.7042 -0.6866 -0.6654 0.1757 0.1879 0.4458 0.4655 0.5062 0.5369 0.8111 0.8509 1.0771 1.1042 1.1213 1.1371 1.3403 1.3625 1.6167 1.6404 1.8159 1.8379 1.9650 1.9797 2.0714 2.0811 2.1069 2.1161 4.4824 4.5114 4.5746 4.6061 5.2516 5.2990 5.3996 5.4467 5.6902 5.7001 k = 0.3333 0.5774 0.4810 ( 8352 PWs) bands (ev): -10.9429 -10.9429 -10.9427 -10.9427 -9.5832 -9.5832 -9.5828 -9.5828 -9.5192 -9.5192 -9.5184 -9.5184 -6.2289 -6.2289 -6.2275 -6.2275 -1.8560 -1.8560 -1.7848 -1.7848 -1.6463 -1.6463 -1.6391 -1.6391 -0.7160 -0.7160 -0.6763 -0.6763 0.1815 0.1815 0.4559 0.4559 0.5231 0.5231 0.8312 0.8312 1.0893 1.0893 1.1307 1.1307 1.3505 1.3505 1.6282 1.6282 1.8271 1.8271 1.9735 1.9735 2.0870 2.0870 2.0976 2.0976 4.4976 4.4976 4.5916 4.5916 5.2853 5.2853 5.4138 5.4138 5.6954 5.6954 Writing output data file PI3.save init_run : 3.96s CPU 13.77s WALL ( 1 calls) electrons : 907.33s CPU 917.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.35s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 907.31s CPU 917.51s WALL ( 1 calls) v_of_rho : 0.07s CPU 0.91s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.06s CPU 0.56s WALL ( 1 calls) newd : 0.46s CPU 0.76s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.11s WALL ( 217 calls) cegterg : 861.55s CPU 868.75s WALL ( 448 calls) Called by sum_band: Called by *egterg: h_psi : 432.85s CPU 439.34s WALL ( 8829 calls) s_psi : 52.67s CPU 52.98s WALL ( 8829 calls) g_psi : 1.08s CPU 1.07s WALL ( 8164 calls) cdiaghg : 255.43s CPU 253.55s WALL ( 8381 calls) cegterg:over : 73.83s CPU 71.94s WALL ( 8164 calls) cegterg:upda : 24.72s CPU 27.14s WALL ( 8164 calls) cegterg:last : 18.56s CPU 19.10s WALL ( 1316 calls) Called by h_psi: h_psi:vloc : 331.93s CPU 336.43s WALL ( 8829 calls) h_psi:vnl : 100.51s CPU 101.84s WALL ( 8829 calls) add_vuspsi : 41.59s CPU 44.37s WALL ( 8829 calls) General routines calbec : 58.86s CPU 57.36s WALL ( 8829 calls) fft : 0.30s CPU 1.07s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 317.05s CPU 320.33s WALL ( 993152 calls) interpolate : 0.01s CPU 0.03s WALL ( 4 calls) davcio : 0.04s CPU 2.00s WALL ( 434 calls) Parallel routines fft_scatter : 173.30s CPU 176.47s WALL ( 993175 calls) PWSCF : 16m 6.44s CPU 18m20.11s WALL This run was terminated on: 7:40:48 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=