Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:22:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Si3As4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 45 13 1289 1289 203 Max 46 46 14 1292 1292 207 Sum 1449 1449 421 41291 41291 6555 bravais-lattice index = 14 lattice parameter (alat) = 10.1433 a.u. unit-cell volume = 1045.8817 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.143293 celldm(2)= 1.000000 celldm(3)= 1.002180 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.002180 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.997825 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 As 5.00 74.92160 As( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 303 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 2) = ( 0.0000000 0.0166667 -0.0000000), wk = 0.0033003 k( 3) = ( 0.0000000 0.0333333 -0.0000000), wk = 0.0033003 k( 4) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0033003 k( 5) = ( 0.0000000 0.0666667 -0.0000000), wk = 0.0033003 k( 6) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0033003 k( 7) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0033003 k( 8) = ( 0.0000000 0.1166667 -0.0000000), wk = 0.0033003 k( 9) = ( 0.0000000 0.1333333 -0.0000000), wk = 0.0033003 k( 10) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0033003 k( 11) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033003 k( 12) = ( 0.0000000 0.1833333 -0.0000000), wk = 0.0033003 k( 13) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0033003 k( 14) = ( 0.0000000 0.2166667 -0.0000000), wk = 0.0033003 k( 15) = ( 0.0000000 0.2333333 -0.0000000), wk = 0.0033003 k( 16) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0033003 k( 17) = ( 0.0000000 0.2666667 -0.0000000), wk = 0.0033003 k( 18) = ( 0.0000000 0.2833333 -0.0000000), wk = 0.0033003 k( 19) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0033003 k( 20) = ( 0.0000000 0.3166667 -0.0000000), wk = 0.0033003 k( 21) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033003 k( 22) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0033003 k( 23) = ( 0.0000000 0.3666667 -0.0000000), wk = 0.0033003 k( 24) = ( 0.0000000 0.3833333 -0.0000000), wk = 0.0033003 k( 25) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0033003 k( 26) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0033003 k( 27) = ( 0.0000000 0.4333333 -0.0000000), wk = 0.0033003 k( 28) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0033003 k( 29) = ( 0.0000000 0.4666667 -0.0000000), wk = 0.0033003 k( 30) = ( 0.0000000 0.4833333 -0.0000000), wk = 0.0033003 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033003 k( 32) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033003 k( 33) = ( 0.0166667 0.5000000 -0.0000000), wk = 0.0033003 k( 34) = ( 0.0333333 0.5000000 -0.0000000), wk = 0.0033003 k( 35) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0033003 k( 36) = ( 0.0666667 0.5000000 -0.0000000), wk = 0.0033003 k( 37) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0033003 k( 38) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0033003 k( 39) = ( 0.1166667 0.5000000 -0.0000000), wk = 0.0033003 k( 40) = ( 0.1333333 0.5000000 -0.0000000), wk = 0.0033003 k( 41) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0033003 k( 42) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033003 k( 43) = ( 0.1833333 0.5000000 -0.0000000), wk = 0.0033003 k( 44) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0033003 k( 45) = ( 0.2166667 0.5000000 -0.0000000), wk = 0.0033003 k( 46) = ( 0.2333333 0.5000000 -0.0000000), wk = 0.0033003 k( 47) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0033003 k( 48) = ( 0.2666667 0.5000000 -0.0000000), wk = 0.0033003 k( 49) = ( 0.2833333 0.5000000 -0.0000000), wk = 0.0033003 k( 50) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0033003 k( 51) = ( 0.3166667 0.5000000 -0.0000000), wk = 0.0033003 k( 52) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033003 k( 53) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0033003 k( 54) = ( 0.3666667 0.5000000 -0.0000000), wk = 0.0033003 k( 55) = ( 0.3833333 0.5000000 -0.0000000), wk = 0.0033003 k( 56) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0033003 k( 57) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0033003 k( 58) = ( 0.4333333 0.5000000 -0.0000000), wk = 0.0033003 k( 59) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0033003 k( 60) = ( 0.4666667 0.5000000 -0.0000000), wk = 0.0033003 k( 61) = ( 0.4833333 0.5000000 -0.0000000), wk = 0.0033003 k( 62) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033003 k( 63) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033003 k( 64) = ( 0.4880952 0.4880952 -0.0000000), wk = 0.0033003 k( 65) = ( 0.4761905 0.4761905 -0.0000000), wk = 0.0033003 k( 66) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0033003 k( 67) = ( 0.4523810 0.4523809 -0.0000000), wk = 0.0033003 k( 68) = ( 0.4404762 0.4404762 -0.0000000), wk = 0.0033003 k( 69) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0033003 k( 70) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0033003 k( 71) = ( 0.4047619 0.4047619 -0.0000000), wk = 0.0033003 k( 72) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0033003 k( 73) = ( 0.3809524 0.3809524 -0.0000000), wk = 0.0033003 k( 74) = ( 0.3690476 0.3690476 -0.0000000), wk = 0.0033003 k( 75) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0033003 k( 76) = ( 0.3452381 0.3452381 -0.0000000), wk = 0.0033003 k( 77) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033003 k( 78) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0033003 k( 79) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0033003 k( 80) = ( 0.2976190 0.2976190 -0.0000000), wk = 0.0033003 k( 81) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0033003 k( 82) = ( 0.2738095 0.2738095 -0.0000000), wk = 0.0033003 k( 83) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0033003 k( 84) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0033003 k( 85) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0033003 k( 86) = ( 0.2261905 0.2261905 -0.0000000), wk = 0.0033003 k( 87) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0033003 k( 88) = ( 0.2023810 0.2023809 -0.0000000), wk = 0.0033003 k( 89) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0033003 k( 90) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0033003 k( 91) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0033003 k( 92) = ( 0.1547619 0.1547619 -0.0000000), wk = 0.0033003 k( 93) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0033003 k( 94) = ( 0.1309524 0.1309524 -0.0000000), wk = 0.0033003 k( 95) = ( 0.1190476 0.1190476 -0.0000000), wk = 0.0033003 k( 96) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0033003 k( 97) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0033003 k( 98) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0033003 k( 99) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0033003 k( 100) = ( 0.0595238 0.0595238 -0.0000000), wk = 0.0033003 k( 101) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0033003 k( 102) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0033003 k( 103) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0033003 k( 104) = ( 0.0119048 0.0119048 -0.0000000), wk = 0.0033003 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 107) = ( 0.0000000 0.0000000 0.0166304), wk = 0.0033003 k( 108) = ( 0.0000000 0.0000000 0.0332608), wk = 0.0033003 k( 109) = ( 0.0000000 0.0000000 0.0498912), wk = 0.0033003 k( 110) = ( 0.0000000 0.0000000 0.0665217), wk = 0.0033003 k( 111) = ( 0.0000000 0.0000000 0.0831521), wk = 0.0033003 k( 112) = ( 0.0000000 0.0000000 0.0997825), wk = 0.0033003 k( 113) = ( 0.0000000 0.0000000 0.1164129), wk = 0.0033003 k( 114) = ( 0.0000000 0.0000000 0.1330433), wk = 0.0033003 k( 115) = ( 0.0000000 0.0000000 0.1496737), wk = 0.0033003 k( 116) = ( 0.0000000 0.0000000 0.1663042), wk = 0.0033003 k( 117) = ( 0.0000000 0.0000000 0.1829346), wk = 0.0033003 k( 118) = ( 0.0000000 0.0000000 0.1995650), wk = 0.0033003 k( 119) = ( 0.0000000 0.0000000 0.2161954), wk = 0.0033003 k( 120) = ( 0.0000000 0.0000000 0.2328258), wk = 0.0033003 k( 121) = ( 0.0000000 0.0000000 0.2494562), wk = 0.0033003 k( 122) = ( 0.0000000 0.0000000 0.2660867), wk = 0.0033003 k( 123) = ( 0.0000000 0.0000000 0.2827171), wk = 0.0033003 k( 124) = ( 0.0000000 0.0000000 0.2993475), wk = 0.0033003 k( 125) = ( 0.0000000 0.0000000 0.3159779), wk = 0.0033003 k( 126) = ( 0.0000000 0.0000000 0.3326083), wk = 0.0033003 k( 127) = ( 0.0000000 0.0000000 0.3492387), wk = 0.0033003 k( 128) = ( 0.0000000 0.0000000 0.3658692), wk = 0.0033003 k( 129) = ( 0.0000000 0.0000000 0.3824996), wk = 0.0033003 k( 130) = ( 0.0000000 0.0000000 0.3991300), wk = 0.0033003 k( 131) = ( 0.0000000 0.0000000 0.4157604), wk = 0.0033003 k( 132) = ( 0.0000000 0.0000000 0.4323908), wk = 0.0033003 k( 133) = ( 0.0000000 0.0000000 0.4490212), wk = 0.0033003 k( 134) = ( 0.0000000 0.0000000 0.4656517), wk = 0.0033003 k( 135) = ( 0.0000000 0.0000000 0.4822821), wk = 0.0033003 k( 136) = ( 0.0000000 0.0000000 0.4989125), wk = 0.0033003 k( 137) = ( 0.0000000 0.0000000 0.4989125), wk = 0.0033003 k( 138) = ( 0.0000000 0.0166667 0.4989125), wk = 0.0033003 k( 139) = ( 0.0000000 0.0333333 0.4989125), wk = 0.0033003 k( 140) = ( 0.0000000 0.0500000 0.4989125), wk = 0.0033003 k( 141) = ( 0.0000000 0.0666667 0.4989125), wk = 0.0033003 k( 142) = ( 0.0000000 0.0833333 0.4989125), wk = 0.0033003 k( 143) = ( 0.0000000 0.1000000 0.4989125), wk = 0.0033003 k( 144) = ( 0.0000000 0.1166667 0.4989125), wk = 0.0033003 k( 145) = ( 0.0000000 0.1333333 0.4989125), wk = 0.0033003 k( 146) = ( 0.0000000 0.1500000 0.4989125), wk = 0.0033003 k( 147) = ( 0.0000000 0.1666667 0.4989125), wk = 0.0033003 k( 148) = ( 0.0000000 0.1833333 0.4989125), wk = 0.0033003 k( 149) = ( 0.0000000 0.2000000 0.4989125), wk = 0.0033003 k( 150) = ( 0.0000000 0.2166667 0.4989125), wk = 0.0033003 k( 151) = ( 0.0000000 0.2333333 0.4989125), wk = 0.0033003 k( 152) = ( 0.0000000 0.2500000 0.4989125), wk = 0.0033003 k( 153) = ( 0.0000000 0.2666667 0.4989125), wk = 0.0033003 k( 154) = ( 0.0000000 0.2833333 0.4989125), wk = 0.0033003 k( 155) = ( 0.0000000 0.3000000 0.4989125), wk = 0.0033003 k( 156) = ( 0.0000000 0.3166667 0.4989125), wk = 0.0033003 k( 157) = ( 0.0000000 0.3333333 0.4989125), wk = 0.0033003 k( 158) = ( 0.0000000 0.3500000 0.4989125), wk = 0.0033003 k( 159) = ( 0.0000000 0.3666667 0.4989125), wk = 0.0033003 k( 160) = ( 0.0000000 0.3833333 0.4989125), wk = 0.0033003 k( 161) = ( 0.0000000 0.4000000 0.4989125), wk = 0.0033003 k( 162) = ( 0.0000000 0.4166667 0.4989125), wk = 0.0033003 k( 163) = ( 0.0000000 0.4333333 0.4989125), wk = 0.0033003 k( 164) = ( 0.0000000 0.4500000 0.4989125), wk = 0.0033003 k( 165) = ( 0.0000000 0.4666667 0.4989125), wk = 0.0033003 k( 166) = ( 0.0000000 0.4833333 0.4989125), wk = 0.0033003 k( 167) = ( 0.0000000 0.5000000 0.4989125), wk = 0.0033003 k( 168) = ( 0.0000000 0.5000000 0.4989125), wk = 0.0033003 k( 169) = ( 0.0166667 0.5000000 0.4989125), wk = 0.0033003 k( 170) = ( 0.0333333 0.5000000 0.4989125), wk = 0.0033003 k( 171) = ( 0.0500000 0.5000000 0.4989125), wk = 0.0033003 k( 172) = ( 0.0666667 0.5000000 0.4989125), wk = 0.0033003 k( 173) = ( 0.0833333 0.5000000 0.4989125), wk = 0.0033003 k( 174) = ( 0.1000000 0.5000000 0.4989125), wk = 0.0033003 k( 175) = ( 0.1166667 0.5000000 0.4989125), wk = 0.0033003 k( 176) = ( 0.1333333 0.5000000 0.4989125), wk = 0.0033003 k( 177) = ( 0.1500000 0.5000000 0.4989125), wk = 0.0033003 k( 178) = ( 0.1666667 0.5000000 0.4989125), wk = 0.0033003 k( 179) = ( 0.1833333 0.5000000 0.4989125), wk = 0.0033003 k( 180) = ( 0.2000000 0.5000000 0.4989125), wk = 0.0033003 k( 181) = ( 0.2166667 0.5000000 0.4989125), wk = 0.0033003 k( 182) = ( 0.2333333 0.5000000 0.4989125), wk = 0.0033003 k( 183) = ( 0.2500000 0.5000000 0.4989125), wk = 0.0033003 k( 184) = ( 0.2666667 0.5000000 0.4989125), wk = 0.0033003 k( 185) = ( 0.2833333 0.5000000 0.4989125), wk = 0.0033003 k( 186) = ( 0.3000000 0.5000000 0.4989125), wk = 0.0033003 k( 187) = ( 0.3166667 0.5000000 0.4989125), wk = 0.0033003 k( 188) = ( 0.3333333 0.5000000 0.4989125), wk = 0.0033003 k( 189) = ( 0.3500000 0.5000000 0.4989125), wk = 0.0033003 k( 190) = ( 0.3666667 0.5000000 0.4989125), wk = 0.0033003 k( 191) = ( 0.3833333 0.5000000 0.4989125), wk = 0.0033003 k( 192) = ( 0.4000000 0.5000000 0.4989125), wk = 0.0033003 k( 193) = ( 0.4166667 0.5000000 0.4989125), wk = 0.0033003 k( 194) = ( 0.4333333 0.5000000 0.4989125), wk = 0.0033003 k( 195) = ( 0.4500000 0.5000000 0.4989125), wk = 0.0033003 k( 196) = ( 0.4666667 0.5000000 0.4989125), wk = 0.0033003 k( 197) = ( 0.4833333 0.5000000 0.4989125), wk = 0.0033003 k( 198) = ( 0.5000000 0.5000000 0.4989125), wk = 0.0033003 k( 199) = ( 0.5000000 0.5000000 0.4989125), wk = 0.0033003 k( 200) = ( 0.4880952 0.4880952 0.4989125), wk = 0.0033003 k( 201) = ( 0.4761905 0.4761905 0.4989125), wk = 0.0033003 k( 202) = ( 0.4642857 0.4642857 0.4989125), wk = 0.0033003 k( 203) = ( 0.4523810 0.4523809 0.4989125), wk = 0.0033003 k( 204) = ( 0.4404762 0.4404762 0.4989125), wk = 0.0033003 k( 205) = ( 0.4285714 0.4285714 0.4989125), wk = 0.0033003 k( 206) = ( 0.4166667 0.4166667 0.4989125), wk = 0.0033003 k( 207) = ( 0.4047619 0.4047619 0.4989125), wk = 0.0033003 k( 208) = ( 0.3928571 0.3928571 0.4989125), wk = 0.0033003 k( 209) = ( 0.3809524 0.3809524 0.4989125), wk = 0.0033003 k( 210) = ( 0.3690476 0.3690476 0.4989125), wk = 0.0033003 k( 211) = ( 0.3571429 0.3571429 0.4989125), wk = 0.0033003 k( 212) = ( 0.3452381 0.3452381 0.4989125), wk = 0.0033003 k( 213) = ( 0.3333333 0.3333333 0.4989125), wk = 0.0033003 k( 214) = ( 0.3214286 0.3214286 0.4989125), wk = 0.0033003 k( 215) = ( 0.3095238 0.3095238 0.4989125), wk = 0.0033003 k( 216) = ( 0.2976190 0.2976190 0.4989125), wk = 0.0033003 k( 217) = ( 0.2857143 0.2857143 0.4989125), wk = 0.0033003 k( 218) = ( 0.2738095 0.2738095 0.4989125), wk = 0.0033003 k( 219) = ( 0.2619048 0.2619048 0.4989125), wk = 0.0033003 k( 220) = ( 0.2500000 0.2500000 0.4989125), wk = 0.0033003 k( 221) = ( 0.2380952 0.2380952 0.4989125), wk = 0.0033003 k( 222) = ( 0.2261905 0.2261905 0.4989125), wk = 0.0033003 k( 223) = ( 0.2142857 0.2142857 0.4989125), wk = 0.0033003 k( 224) = ( 0.2023810 0.2023809 0.4989125), wk = 0.0033003 k( 225) = ( 0.1904762 0.1904762 0.4989125), wk = 0.0033003 k( 226) = ( 0.1785714 0.1785714 0.4989125), wk = 0.0033003 k( 227) = ( 0.1666667 0.1666667 0.4989125), wk = 0.0033003 k( 228) = ( 0.1547619 0.1547619 0.4989125), wk = 0.0033003 k( 229) = ( 0.1428571 0.1428571 0.4989125), wk = 0.0033003 k( 230) = ( 0.1309524 0.1309524 0.4989125), wk = 0.0033003 k( 231) = ( 0.1190476 0.1190476 0.4989125), wk = 0.0033003 k( 232) = ( 0.1071429 0.1071429 0.4989125), wk = 0.0033003 k( 233) = ( 0.0952381 0.0952381 0.4989125), wk = 0.0033003 k( 234) = ( 0.0833333 0.0833333 0.4989125), wk = 0.0033003 k( 235) = ( 0.0714286 0.0714286 0.4989125), wk = 0.0033003 k( 236) = ( 0.0595238 0.0595238 0.4989125), wk = 0.0033003 k( 237) = ( 0.0476191 0.0476190 0.4989125), wk = 0.0033003 k( 238) = ( 0.0357143 0.0357143 0.4989125), wk = 0.0033003 k( 239) = ( 0.0238095 0.0238095 0.4989125), wk = 0.0033003 k( 240) = ( 0.0119048 0.0119048 0.4989125), wk = 0.0033003 k( 241) = ( 0.0000000 0.0000000 0.4989125), wk = 0.0033003 k( 242) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033003 k( 243) = ( 0.0000000 0.5000000 0.0166304), wk = 0.0033003 k( 244) = ( 0.0000000 0.5000000 0.0332608), wk = 0.0033003 k( 245) = ( 0.0000000 0.5000000 0.0498912), wk = 0.0033003 k( 246) = ( 0.0000000 0.5000000 0.0665217), wk = 0.0033003 k( 247) = ( 0.0000000 0.5000000 0.0831521), wk = 0.0033003 k( 248) = ( 0.0000000 0.5000000 0.0997825), wk = 0.0033003 k( 249) = ( 0.0000000 0.5000000 0.1164129), wk = 0.0033003 k( 250) = ( 0.0000000 0.5000000 0.1330433), wk = 0.0033003 k( 251) = ( 0.0000000 0.5000000 0.1496737), wk = 0.0033003 k( 252) = ( 0.0000000 0.5000000 0.1663042), wk = 0.0033003 k( 253) = ( 0.0000000 0.5000000 0.1829346), wk = 0.0033003 k( 254) = ( 0.0000000 0.5000000 0.1995650), wk = 0.0033003 k( 255) = ( 0.0000000 0.5000000 0.2161954), wk = 0.0033003 k( 256) = ( 0.0000000 0.5000000 0.2328258), wk = 0.0033003 k( 257) = ( 0.0000000 0.5000000 0.2494562), wk = 0.0033003 k( 258) = ( 0.0000000 0.5000000 0.2660867), wk = 0.0033003 k( 259) = ( 0.0000000 0.5000000 0.2827171), wk = 0.0033003 k( 260) = ( 0.0000000 0.5000000 0.2993475), wk = 0.0033003 k( 261) = ( 0.0000000 0.5000000 0.3159779), wk = 0.0033003 k( 262) = ( 0.0000000 0.5000000 0.3326083), wk = 0.0033003 k( 263) = ( 0.0000000 0.5000000 0.3492387), wk = 0.0033003 k( 264) = ( 0.0000000 0.5000000 0.3658692), wk = 0.0033003 k( 265) = ( 0.0000000 0.5000000 0.3824996), wk = 0.0033003 k( 266) = ( 0.0000000 0.5000000 0.3991300), wk = 0.0033003 k( 267) = ( 0.0000000 0.5000000 0.4157604), wk = 0.0033003 k( 268) = ( 0.0000000 0.5000000 0.4323908), wk = 0.0033003 k( 269) = ( 0.0000000 0.5000000 0.4490212), wk = 0.0033003 k( 270) = ( 0.0000000 0.5000000 0.4656517), wk = 0.0033003 k( 271) = ( 0.0000000 0.5000000 0.4822821), wk = 0.0033003 k( 272) = ( 0.0000000 0.5000000 0.4989125), wk = 0.0033003 k( 273) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033003 k( 274) = ( 0.5000000 0.5000000 0.0166304), wk = 0.0033003 k( 275) = ( 0.5000000 0.5000000 0.0332608), wk = 0.0033003 k( 276) = ( 0.5000000 0.5000000 0.0498912), wk = 0.0033003 k( 277) = ( 0.5000000 0.5000000 0.0665217), wk = 0.0033003 k( 278) = ( 0.5000000 0.5000000 0.0831521), wk = 0.0033003 k( 279) = ( 0.5000000 0.5000000 0.0997825), wk = 0.0033003 k( 280) = ( 0.5000000 0.5000000 0.1164129), wk = 0.0033003 k( 281) = ( 0.5000000 0.5000000 0.1330433), wk = 0.0033003 k( 282) = ( 0.5000000 0.5000000 0.1496737), wk = 0.0033003 k( 283) = ( 0.5000000 0.5000000 0.1663042), wk = 0.0033003 k( 284) = ( 0.5000000 0.5000000 0.1829346), wk = 0.0033003 k( 285) = ( 0.5000000 0.5000000 0.1995650), wk = 0.0033003 k( 286) = ( 0.5000000 0.5000000 0.2161954), wk = 0.0033003 k( 287) = ( 0.5000000 0.5000000 0.2328258), wk = 0.0033003 k( 288) = ( 0.5000000 0.5000000 0.2494562), wk = 0.0033003 k( 289) = ( 0.5000000 0.5000000 0.2660867), wk = 0.0033003 k( 290) = ( 0.5000000 0.5000000 0.2827171), wk = 0.0033003 k( 291) = ( 0.5000000 0.5000000 0.2993475), wk = 0.0033003 k( 292) = ( 0.5000000 0.5000000 0.3159779), wk = 0.0033003 k( 293) = ( 0.5000000 0.5000000 0.3326083), wk = 0.0033003 k( 294) = ( 0.5000000 0.5000000 0.3492387), wk = 0.0033003 k( 295) = ( 0.5000000 0.5000000 0.3658692), wk = 0.0033003 k( 296) = ( 0.5000000 0.5000000 0.3824996), wk = 0.0033003 k( 297) = ( 0.5000000 0.5000000 0.3991300), wk = 0.0033003 k( 298) = ( 0.5000000 0.5000000 0.4157604), wk = 0.0033003 k( 299) = ( 0.5000000 0.5000000 0.4323908), wk = 0.0033003 k( 300) = ( 0.5000000 0.5000000 0.4490212), wk = 0.0033003 k( 301) = ( 0.5000000 0.5000000 0.4656517), wk = 0.0033003 k( 302) = ( 0.5000000 0.5000000 0.4822821), wk = 0.0033003 k( 303) = ( 0.5000000 0.5000000 0.4989125), wk = 0.0033003 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 2) = ( 0.0000000 0.0166667 -0.0000000), wk = 0.0033003 k( 3) = ( 0.0000000 0.0333333 -0.0000000), wk = 0.0033003 k( 4) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0033003 k( 5) = ( 0.0000000 0.0666667 0.0000000), wk = 0.0033003 k( 6) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0033003 k( 7) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0033003 k( 8) = ( 0.0000000 0.1166667 -0.0000000), wk = 0.0033003 k( 9) = ( 0.0000000 0.1333333 0.0000000), wk = 0.0033003 k( 10) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0033003 k( 11) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033003 k( 12) = ( 0.0000000 0.1833333 -0.0000000), wk = 0.0033003 k( 13) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0033003 k( 14) = ( 0.0000000 0.2166667 -0.0000000), wk = 0.0033003 k( 15) = ( 0.0000000 0.2333333 0.0000000), wk = 0.0033003 k( 16) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0033003 k( 17) = ( 0.0000000 0.2666667 -0.0000000), wk = 0.0033003 k( 18) = ( 0.0000000 0.2833333 0.0000000), wk = 0.0033003 k( 19) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0033003 k( 20) = ( 0.0000000 0.3166667 -0.0000000), wk = 0.0033003 k( 21) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033003 k( 22) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0033003 k( 23) = ( 0.0000000 0.3666667 0.0000000), wk = 0.0033003 k( 24) = ( 0.0000000 0.3833333 0.0000000), wk = 0.0033003 k( 25) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0033003 k( 26) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0033003 k( 27) = ( 0.0000000 0.4333333 0.0000000), wk = 0.0033003 k( 28) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0033003 k( 29) = ( 0.0000000 0.4666667 -0.0000000), wk = 0.0033003 k( 30) = ( 0.0000000 0.4833333 -0.0000000), wk = 0.0033003 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033003 k( 32) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033003 k( 33) = ( 0.0166667 0.5000000 -0.0000000), wk = 0.0033003 k( 34) = ( 0.0333333 0.5000000 0.0000000), wk = 0.0033003 k( 35) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0033003 k( 36) = ( 0.0666667 0.5000000 0.0000000), wk = 0.0033003 k( 37) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0033003 k( 38) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0033003 k( 39) = ( 0.1166667 0.5000000 -0.0000000), wk = 0.0033003 k( 40) = ( 0.1333333 0.5000000 0.0000000), wk = 0.0033003 k( 41) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0033003 k( 42) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033003 k( 43) = ( 0.1833333 0.5000000 0.0000000), wk = 0.0033003 k( 44) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0033003 k( 45) = ( 0.2166667 0.5000000 -0.0000000), wk = 0.0033003 k( 46) = ( 0.2333333 0.5000000 0.0000000), wk = 0.0033003 k( 47) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0033003 k( 48) = ( 0.2666667 0.5000000 0.0000000), wk = 0.0033003 k( 49) = ( 0.2833333 0.5000000 0.0000000), wk = 0.0033003 k( 50) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0033003 k( 51) = ( 0.3166667 0.5000000 -0.0000000), wk = 0.0033003 k( 52) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033003 k( 53) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0033003 k( 54) = ( 0.3666667 0.5000000 -0.0000000), wk = 0.0033003 k( 55) = ( 0.3833333 0.5000000 0.0000000), wk = 0.0033003 k( 56) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0033003 k( 57) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0033003 k( 58) = ( 0.4333333 0.5000000 -0.0000000), wk = 0.0033003 k( 59) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0033003 k( 60) = ( 0.4666667 0.5000000 0.0000000), wk = 0.0033003 k( 61) = ( 0.4833333 0.5000000 -0.0000000), wk = 0.0033003 k( 62) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033003 k( 63) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033003 k( 64) = ( 0.4880952 0.4880952 -0.0000000), wk = 0.0033003 k( 65) = ( 0.4761905 0.4761905 0.0000000), wk = 0.0033003 k( 66) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0033003 k( 67) = ( 0.4523810 0.4523810 0.0000000), wk = 0.0033003 k( 68) = ( 0.4404762 0.4404762 0.0000000), wk = 0.0033003 k( 69) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0033003 k( 70) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0033003 k( 71) = ( 0.4047619 0.4047619 -0.0000000), wk = 0.0033003 k( 72) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0033003 k( 73) = ( 0.3809524 0.3809524 0.0000000), wk = 0.0033003 k( 74) = ( 0.3690476 0.3690476 -0.0000000), wk = 0.0033003 k( 75) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0033003 k( 76) = ( 0.3452381 0.3452381 0.0000000), wk = 0.0033003 k( 77) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033003 k( 78) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0033003 k( 79) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0033003 k( 80) = ( 0.2976190 0.2976190 -0.0000000), wk = 0.0033003 k( 81) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0033003 k( 82) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0033003 k( 83) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0033003 k( 84) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0033003 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0033003 k( 86) = ( 0.2261905 0.2261905 0.0000000), wk = 0.0033003 k( 87) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0033003 k( 88) = ( 0.2023810 0.2023810 -0.0000000), wk = 0.0033003 k( 89) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0033003 k( 90) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0033003 k( 91) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0033003 k( 92) = ( 0.1547619 0.1547619 -0.0000000), wk = 0.0033003 k( 93) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0033003 k( 94) = ( 0.1309524 0.1309524 0.0000000), wk = 0.0033003 k( 95) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0033003 k( 96) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0033003 k( 97) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0033003 k( 98) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0033003 k( 99) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0033003 k( 100) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0033003 k( 101) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0033003 k( 102) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0033003 k( 103) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0033003 k( 104) = ( 0.0119048 0.0119048 0.0000000), wk = 0.0033003 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 107) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0033003 k( 108) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0033003 k( 109) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0033003 k( 110) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0033003 k( 111) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0033003 k( 112) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0033003 k( 113) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0033003 k( 114) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0033003 k( 115) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0033003 k( 116) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033003 k( 117) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0033003 k( 118) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0033003 k( 119) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0033003 k( 120) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0033003 k( 121) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033003 k( 122) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0033003 k( 123) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0033003 k( 124) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0033003 k( 125) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0033003 k( 126) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033003 k( 127) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0033003 k( 128) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0033003 k( 129) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0033003 k( 130) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0033003 k( 131) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0033003 k( 132) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0033003 k( 133) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0033003 k( 134) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0033003 k( 135) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0033003 k( 136) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033003 k( 137) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033003 k( 138) = ( 0.0000000 0.0166667 0.5000000), wk = 0.0033003 k( 139) = ( 0.0000000 0.0333333 0.5000000), wk = 0.0033003 k( 140) = ( 0.0000000 0.0500000 0.5000000), wk = 0.0033003 k( 141) = ( 0.0000000 0.0666667 0.5000000), wk = 0.0033003 k( 142) = ( 0.0000000 0.0833333 0.5000000), wk = 0.0033003 k( 143) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0033003 k( 144) = ( 0.0000000 0.1166667 0.5000000), wk = 0.0033003 k( 145) = ( 0.0000000 0.1333333 0.5000000), wk = 0.0033003 k( 146) = ( 0.0000000 0.1500000 0.5000000), wk = 0.0033003 k( 147) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0033003 k( 148) = ( 0.0000000 0.1833333 0.5000000), wk = 0.0033003 k( 149) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0033003 k( 150) = ( 0.0000000 0.2166667 0.5000000), wk = 0.0033003 k( 151) = ( 0.0000000 0.2333333 0.5000000), wk = 0.0033003 k( 152) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0033003 k( 153) = ( 0.0000000 0.2666667 0.5000000), wk = 0.0033003 k( 154) = ( 0.0000000 0.2833333 0.5000000), wk = 0.0033003 k( 155) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0033003 k( 156) = ( 0.0000000 0.3166667 0.5000000), wk = 0.0033003 k( 157) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0033003 k( 158) = ( 0.0000000 0.3500000 0.5000000), wk = 0.0033003 k( 159) = ( 0.0000000 0.3666667 0.5000000), wk = 0.0033003 k( 160) = ( 0.0000000 0.3833333 0.5000000), wk = 0.0033003 k( 161) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0033003 k( 162) = ( 0.0000000 0.4166667 0.5000000), wk = 0.0033003 k( 163) = ( 0.0000000 0.4333333 0.5000000), wk = 0.0033003 k( 164) = ( 0.0000000 0.4500000 0.5000000), wk = 0.0033003 k( 165) = ( 0.0000000 0.4666667 0.5000000), wk = 0.0033003 k( 166) = ( 0.0000000 0.4833333 0.5000000), wk = 0.0033003 k( 167) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033003 k( 168) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033003 k( 169) = ( 0.0166667 0.5000000 0.5000000), wk = 0.0033003 k( 170) = ( 0.0333333 0.5000000 0.5000000), wk = 0.0033003 k( 171) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0033003 k( 172) = ( 0.0666667 0.5000000 0.5000000), wk = 0.0033003 k( 173) = ( 0.0833333 0.5000000 0.5000000), wk = 0.0033003 k( 174) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0033003 k( 175) = ( 0.1166667 0.5000000 0.5000000), wk = 0.0033003 k( 176) = ( 0.1333333 0.5000000 0.5000000), wk = 0.0033003 k( 177) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0033003 k( 178) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0033003 k( 179) = ( 0.1833333 0.5000000 0.5000000), wk = 0.0033003 k( 180) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0033003 k( 181) = ( 0.2166667 0.5000000 0.5000000), wk = 0.0033003 k( 182) = ( 0.2333333 0.5000000 0.5000000), wk = 0.0033003 k( 183) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0033003 k( 184) = ( 0.2666667 0.5000000 0.5000000), wk = 0.0033003 k( 185) = ( 0.2833333 0.5000000 0.5000000), wk = 0.0033003 k( 186) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0033003 k( 187) = ( 0.3166667 0.5000000 0.5000000), wk = 0.0033003 k( 188) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0033003 k( 189) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0033003 k( 190) = ( 0.3666667 0.5000000 0.5000000), wk = 0.0033003 k( 191) = ( 0.3833333 0.5000000 0.5000000), wk = 0.0033003 k( 192) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0033003 k( 193) = ( 0.4166667 0.5000000 0.5000000), wk = 0.0033003 k( 194) = ( 0.4333333 0.5000000 0.5000000), wk = 0.0033003 k( 195) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0033003 k( 196) = ( 0.4666667 0.5000000 0.5000000), wk = 0.0033003 k( 197) = ( 0.4833333 0.5000000 0.5000000), wk = 0.0033003 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033003 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033003 k( 200) = ( 0.4880952 0.4880952 0.5000000), wk = 0.0033003 k( 201) = ( 0.4761905 0.4761905 0.5000000), wk = 0.0033003 k( 202) = ( 0.4642857 0.4642857 0.5000000), wk = 0.0033003 k( 203) = ( 0.4523810 0.4523810 0.5000000), wk = 0.0033003 k( 204) = ( 0.4404762 0.4404762 0.5000000), wk = 0.0033003 k( 205) = ( 0.4285714 0.4285714 0.5000000), wk = 0.0033003 k( 206) = ( 0.4166667 0.4166667 0.5000000), wk = 0.0033003 k( 207) = ( 0.4047619 0.4047619 0.5000000), wk = 0.0033003 k( 208) = ( 0.3928571 0.3928571 0.5000000), wk = 0.0033003 k( 209) = ( 0.3809524 0.3809524 0.5000000), wk = 0.0033003 k( 210) = ( 0.3690476 0.3690476 0.5000000), wk = 0.0033003 k( 211) = ( 0.3571429 0.3571429 0.5000000), wk = 0.0033003 k( 212) = ( 0.3452381 0.3452381 0.5000000), wk = 0.0033003 k( 213) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033003 k( 214) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0033003 k( 215) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0033003 k( 216) = ( 0.2976190 0.2976190 0.5000000), wk = 0.0033003 k( 217) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0033003 k( 218) = ( 0.2738095 0.2738095 0.5000000), wk = 0.0033003 k( 219) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0033003 k( 220) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0033003 k( 221) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0033003 k( 222) = ( 0.2261905 0.2261905 0.5000000), wk = 0.0033003 k( 223) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0033003 k( 224) = ( 0.2023810 0.2023810 0.5000000), wk = 0.0033003 k( 225) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0033003 k( 226) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0033003 k( 227) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0033003 k( 228) = ( 0.1547619 0.1547619 0.5000000), wk = 0.0033003 k( 229) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0033003 k( 230) = ( 0.1309524 0.1309524 0.5000000), wk = 0.0033003 k( 231) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0033003 k( 232) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0033003 k( 233) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0033003 k( 234) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0033003 k( 235) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0033003 k( 236) = ( 0.0595238 0.0595238 0.5000000), wk = 0.0033003 k( 237) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0033003 k( 238) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0033003 k( 239) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0033003 k( 240) = ( 0.0119048 0.0119048 0.5000000), wk = 0.0033003 k( 241) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033003 k( 242) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033003 k( 243) = ( 0.0000000 0.5000000 0.0166667), wk = 0.0033003 k( 244) = ( 0.0000000 0.5000000 0.0333333), wk = 0.0033003 k( 245) = ( 0.0000000 0.5000000 0.0500000), wk = 0.0033003 k( 246) = ( 0.0000000 0.5000000 0.0666667), wk = 0.0033003 k( 247) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0033003 k( 248) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0033003 k( 249) = ( 0.0000000 0.5000000 0.1166667), wk = 0.0033003 k( 250) = ( 0.0000000 0.5000000 0.1333333), wk = 0.0033003 k( 251) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0033003 k( 252) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0033003 k( 253) = ( 0.0000000 0.5000000 0.1833333), wk = 0.0033003 k( 254) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0033003 k( 255) = ( 0.0000000 0.5000000 0.2166667), wk = 0.0033003 k( 256) = ( 0.0000000 0.5000000 0.2333333), wk = 0.0033003 k( 257) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0033003 k( 258) = ( 0.0000000 0.5000000 0.2666667), wk = 0.0033003 k( 259) = ( 0.0000000 0.5000000 0.2833333), wk = 0.0033003 k( 260) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0033003 k( 261) = ( 0.0000000 0.5000000 0.3166667), wk = 0.0033003 k( 262) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0033003 k( 263) = ( 0.0000000 0.5000000 0.3500000), wk = 0.0033003 k( 264) = ( 0.0000000 0.5000000 0.3666667), wk = 0.0033003 k( 265) = ( 0.0000000 0.5000000 0.3833333), wk = 0.0033003 k( 266) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0033003 k( 267) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0033003 k( 268) = ( 0.0000000 0.5000000 0.4333333), wk = 0.0033003 k( 269) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0033003 k( 270) = ( 0.0000000 0.5000000 0.4666667), wk = 0.0033003 k( 271) = ( 0.0000000 0.5000000 0.4833333), wk = 0.0033003 k( 272) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033003 k( 273) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033003 k( 274) = ( 0.5000000 0.5000000 0.0166667), wk = 0.0033003 k( 275) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0033003 k( 276) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0033003 k( 277) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0033003 k( 278) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0033003 k( 279) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0033003 k( 280) = ( 0.5000000 0.5000000 0.1166667), wk = 0.0033003 k( 281) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0033003 k( 282) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0033003 k( 283) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033003 k( 284) = ( 0.5000000 0.5000000 0.1833333), wk = 0.0033003 k( 285) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0033003 k( 286) = ( 0.5000000 0.5000000 0.2166667), wk = 0.0033003 k( 287) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0033003 k( 288) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0033003 k( 289) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0033003 k( 290) = ( 0.5000000 0.5000000 0.2833333), wk = 0.0033003 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0033003 k( 292) = ( 0.5000000 0.5000000 0.3166667), wk = 0.0033003 k( 293) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033003 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0033003 k( 295) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0033003 k( 296) = ( 0.5000000 0.5000000 0.3833333), wk = 0.0033003 k( 297) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0033003 k( 298) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0033003 k( 299) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0033003 k( 300) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0033003 k( 301) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0033003 k( 302) = ( 0.5000000 0.5000000 0.4833333), wk = 0.0033003 k( 303) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033003 Dense grid: 41291 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 344, 40) NL pseudopotentials 0.26 Mb ( 172, 98) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1291) G-vector shells 0.00 Mb ( 613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 344, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 98, 2, 40) The potential is recalculated from file : ./Si3As4.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 4.2 secs Computing kpt #: 4 total cpu time spent up to now is 5.1 secs Computing kpt #: 5 total cpu time spent up to now is 5.9 secs Computing kpt #: 6 total cpu time spent up to now is 6.8 secs Computing kpt #: 7 total cpu time spent up to now is 7.7 secs Computing kpt #: 8 total cpu time spent up to now is 8.5 secs Computing kpt #: 9 total cpu time spent up to now is 9.4 secs Computing kpt #: 10 total cpu time spent up to now is 10.4 secs Computing kpt #: 11 total cpu time spent up to now is 11.2 secs Computing kpt #: 12 total cpu time spent up to now is 12.1 secs Computing kpt #: 13 total cpu time spent up to now is 13.0 secs Computing kpt #: 14 total cpu time spent up to now is 14.0 secs Computing kpt #: 15 total cpu time spent up to now is 14.9 secs Computing kpt #: 16 total cpu time spent up to now is 16.4 secs Computing kpt #: 17 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 18.0 secs Computing kpt #: 18 total cpu time spent up to now is 19.2 secs Computing kpt #: 19 total cpu time spent up to now is 20.0 secs Computing kpt #: 20 total cpu time spent up to now is 20.8 secs Computing kpt #: 21 total cpu time spent up to now is 21.5 secs Computing kpt #: 22 total cpu time spent up to now is 22.2 secs Computing kpt #: 23 total cpu time spent up to now is 23.0 secs Computing kpt #: 24 total cpu time spent up to now is 23.7 secs Computing kpt #: 25 total cpu time spent up to now is 24.5 secs Computing kpt #: 26 total cpu time spent up to now is 25.3 secs Computing kpt #: 27 total cpu time spent up to now is 26.1 secs Computing kpt #: 28 total cpu time spent up to now is 27.3 secs Computing kpt #: 29 total cpu time spent up to now is 28.2 secs Computing kpt #: 30 total cpu time spent up to now is 29.2 secs Computing kpt #: 31 total cpu time spent up to now is 30.0 secs Computing kpt #: 32 total cpu time spent up to now is 30.9 secs Computing kpt #: 33 total cpu time spent up to now is 31.9 secs Computing kpt #: 34 total cpu time spent up to now is 32.8 secs Computing kpt #: 35 total cpu time spent up to now is 33.8 secs Computing kpt #: 36 total cpu time spent up to now is 34.9 secs Computing kpt #: 37 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 36.5 secs Computing kpt #: 38 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 38.1 secs Computing kpt #: 39 total cpu time spent up to now is 38.9 secs Computing kpt #: 40 total cpu time spent up to now is 39.9 secs Computing kpt #: 41 total cpu time spent up to now is 40.7 secs Computing kpt #: 42 total cpu time spent up to now is 41.5 secs Computing kpt #: 43 total cpu time spent up to now is 42.3 secs Computing kpt #: 44 total cpu time spent up to now is 43.1 secs Computing kpt #: 45 total cpu time spent up to now is 43.9 secs Computing kpt #: 46 total cpu time spent up to now is 44.7 secs Computing kpt #: 47 total cpu time spent up to now is 45.5 secs Computing kpt #: 48 total cpu time spent up to now is 46.2 secs Computing kpt #: 49 total cpu time spent up to now is 47.0 secs Computing kpt #: 50 total cpu time spent up to now is 47.8 secs Computing kpt #: 51 total cpu time spent up to now is 48.6 secs Computing kpt #: 52 total cpu time spent up to now is 49.5 secs Computing kpt #: 53 total cpu time spent up to now is 50.3 secs Computing kpt #: 54 total cpu time spent up to now is 51.1 secs Computing kpt #: 55 total cpu time spent up to now is 51.9 secs Computing kpt #: 56 total cpu time spent up to now is 52.6 secs Computing kpt #: 57 total cpu time spent up to now is 53.4 secs Computing kpt #: 58 total cpu time spent up to now is 54.0 secs Computing kpt #: 59 total cpu time spent up to now is 54.6 secs Computing kpt #: 60 total cpu time spent up to now is 55.3 secs Computing kpt #: 61 total cpu time spent up to now is 55.9 secs Computing kpt #: 62 total cpu time spent up to now is 56.6 secs Computing kpt #: 63 total cpu time spent up to now is 57.2 secs Computing kpt #: 64 total cpu time spent up to now is 57.8 secs Computing kpt #: 65 total cpu time spent up to now is 58.5 secs Computing kpt #: 66 total cpu time spent up to now is 59.1 secs Computing kpt #: 67 total cpu time spent up to now is 59.8 secs Computing kpt #: 68 total cpu time spent up to now is 60.5 secs Computing kpt #: 69 total cpu time spent up to now is 61.2 secs Computing kpt #: 70 total cpu time spent up to now is 62.0 secs Computing kpt #: 71 total cpu time spent up to now is 62.8 secs Computing kpt #: 72 total cpu time spent up to now is 63.8 secs Computing kpt #: 73 total cpu time spent up to now is 64.7 secs Computing kpt #: 74 total cpu time spent up to now is 65.5 secs Computing kpt #: 75 total cpu time spent up to now is 66.3 secs Computing kpt #: 76 total cpu time spent up to now is 67.5 secs Computing kpt #: 77 total cpu time spent up to now is 68.4 secs Computing kpt #: 78 total cpu time spent up to now is 69.4 secs Computing kpt #: 79 total cpu time spent up to now is 70.4 secs Computing kpt #: 80 total cpu time spent up to now is 71.4 secs Computing kpt #: 81 total cpu time spent up to now is 72.4 secs Computing kpt #: 82 total cpu time spent up to now is 73.4 secs Computing kpt #: 83 total cpu time spent up to now is 74.3 secs Computing kpt #: 84 total cpu time spent up to now is 75.3 secs Computing kpt #: 85 total cpu time spent up to now is 76.2 secs Computing kpt #: 86 total cpu time spent up to now is 77.1 secs Computing kpt #: 87 total cpu time spent up to now is 78.1 secs Computing kpt #: 88 total cpu time spent up to now is 79.0 secs Computing kpt #: 89 total cpu time spent up to now is 79.9 secs Computing kpt #: 90 total cpu time spent up to now is 80.8 secs Computing kpt #: 91 total cpu time spent up to now is 81.7 secs Computing kpt #: 92 total cpu time spent up to now is 82.6 secs Computing kpt #: 93 total cpu time spent up to now is 83.5 secs Computing kpt #: 94 total cpu time spent up to now is 84.4 secs Computing kpt #: 95 total cpu time spent up to now is 85.2 secs Computing kpt #: 96 total cpu time spent up to now is 86.1 secs Computing kpt #: 97 total cpu time spent up to now is 87.0 secs Computing kpt #: 98 total cpu time spent up to now is 87.9 secs Computing kpt #: 99 total cpu time spent up to now is 88.7 secs Computing kpt #: 100 total cpu time spent up to now is 89.6 secs Computing kpt #: 101 total cpu time spent up to now is 90.5 secs Computing kpt #: 102 total cpu time spent up to now is 91.3 secs Computing kpt #: 103 total cpu time spent up to now is 92.1 secs Computing kpt #: 104 total cpu time spent up to now is 93.0 secs Computing kpt #: 105 total cpu time spent up to now is 93.9 secs Computing kpt #: 106 total cpu time spent up to now is 94.8 secs Computing kpt #: 107 total cpu time spent up to now is 95.7 secs Computing kpt #: 108 total cpu time spent up to now is 96.5 secs Computing kpt #: 109 total cpu time spent up to now is 97.3 secs Computing kpt #: 110 total cpu time spent up to now is 98.2 secs Computing kpt #: 111 total cpu time spent up to now is 99.0 secs Computing kpt #: 112 total cpu time spent up to now is 99.9 secs Computing kpt #: 113 total cpu time spent up to now is 100.8 secs Computing kpt #: 114 total cpu time spent up to now is 101.6 secs Computing kpt #: 115 total cpu time spent up to now is 102.5 secs Computing kpt #: 116 total cpu time spent up to now is 103.3 secs Computing kpt #: 117 total cpu time spent up to now is 104.2 secs Computing kpt #: 118 total cpu time spent up to now is 105.1 secs Computing kpt #: 119 total cpu time spent up to now is 106.0 secs Computing kpt #: 120 total cpu time spent up to now is 106.9 secs Computing kpt #: 121 total cpu time spent up to now is 107.9 secs Computing kpt #: 122 total cpu time spent up to now is 109.3 secs Computing kpt #: 123 total cpu time spent up to now is 110.4 secs Computing kpt #: 124 total cpu time spent up to now is 111.2 secs Computing kpt #: 125 total cpu time spent up to now is 112.0 secs Computing kpt #: 126 total cpu time spent up to now is 112.7 secs Computing kpt #: 127 total cpu time spent up to now is 113.5 secs Computing kpt #: 128 total cpu time spent up to now is 114.2 secs Computing kpt #: 129 total cpu time spent up to now is 115.0 secs Computing kpt #: 130 total cpu time spent up to now is 115.7 secs Computing kpt #: 131 total cpu time spent up to now is 116.5 secs Computing kpt #: 132 total cpu time spent up to now is 117.3 secs Computing kpt #: 133 total cpu time spent up to now is 118.4 secs Computing kpt #: 134 total cpu time spent up to now is 119.3 secs Computing kpt #: 135 total cpu time spent up to now is 120.3 secs Computing kpt #: 136 total cpu time spent up to now is 121.2 secs Computing kpt #: 137 total cpu time spent up to now is 122.1 secs Computing kpt #: 138 total cpu time spent up to now is 123.1 secs Computing kpt #: 139 total cpu time spent up to now is 124.0 secs Computing kpt #: 140 total cpu time spent up to now is 125.0 secs Computing kpt #: 141 total cpu time spent up to now is 126.1 secs Computing kpt #: 142 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 127.7 secs Computing kpt #: 143 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 129.3 secs Computing kpt #: 144 total cpu time spent up to now is 130.3 secs Computing kpt #: 145 total cpu time spent up to now is 131.1 secs Computing kpt #: 146 total cpu time spent up to now is 132.0 secs Computing kpt #: 147 total cpu time spent up to now is 132.8 secs Computing kpt #: 148 total cpu time spent up to now is 133.6 secs Computing kpt #: 149 total cpu time spent up to now is 134.4 secs Computing kpt #: 150 total cpu time spent up to now is 135.1 secs Computing kpt #: 151 total cpu time spent up to now is 135.9 secs Computing kpt #: 152 total cpu time spent up to now is 136.7 secs Computing kpt #: 153 total cpu time spent up to now is 137.5 secs Computing kpt #: 154 total cpu time spent up to now is 138.2 secs Computing kpt #: 155 total cpu time spent up to now is 139.0 secs Computing kpt #: 156 total cpu time spent up to now is 139.8 secs Computing kpt #: 157 total cpu time spent up to now is 140.7 secs Computing kpt #: 158 total cpu time spent up to now is 141.5 secs Computing kpt #: 159 total cpu time spent up to now is 142.3 secs Computing kpt #: 160 total cpu time spent up to now is 143.0 secs Computing kpt #: 161 total cpu time spent up to now is 143.8 secs Computing kpt #: 162 total cpu time spent up to now is 144.5 secs Computing kpt #: 163 total cpu time spent up to now is 145.2 secs Computing kpt #: 164 total cpu time spent up to now is 145.9 secs Computing kpt #: 165 total cpu time spent up to now is 146.5 secs Computing kpt #: 166 total cpu time spent up to now is 147.1 secs Computing kpt #: 167 total cpu time spent up to now is 147.8 secs Computing kpt #: 168 total cpu time spent up to now is 148.4 secs Computing kpt #: 169 total cpu time spent up to now is 149.0 secs Computing kpt #: 170 total cpu time spent up to now is 149.7 secs Computing kpt #: 171 total cpu time spent up to now is 150.3 secs Computing kpt #: 172 total cpu time spent up to now is 150.9 secs Computing kpt #: 173 total cpu time spent up to now is 151.6 secs Computing kpt #: 174 total cpu time spent up to now is 152.2 secs Computing kpt #: 175 total cpu time spent up to now is 152.9 secs Computing kpt #: 176 total cpu time spent up to now is 153.5 secs Computing kpt #: 177 total cpu time spent up to now is 154.2 secs Computing kpt #: 178 total cpu time spent up to now is 154.8 secs Computing kpt #: 179 total cpu time spent up to now is 155.5 secs Computing kpt #: 180 total cpu time spent up to now is 156.2 secs Computing kpt #: 181 total cpu time spent up to now is 157.0 secs Computing kpt #: 182 total cpu time spent up to now is 157.7 secs Computing kpt #: 183 total cpu time spent up to now is 158.5 secs Computing kpt #: 184 total cpu time spent up to now is 159.3 secs Computing kpt #: 185 total cpu time spent up to now is 160.1 secs Computing kpt #: 186 total cpu time spent up to now is 160.9 secs Computing kpt #: 187 total cpu time spent up to now is 161.7 secs Computing kpt #: 188 total cpu time spent up to now is 162.7 secs Computing kpt #: 189 total cpu time spent up to now is 163.6 secs Computing kpt #: 190 total cpu time spent up to now is 164.5 secs Computing kpt #: 191 total cpu time spent up to now is 165.5 secs Computing kpt #: 192 total cpu time spent up to now is 166.5 secs Computing kpt #: 193 total cpu time spent up to now is 167.6 secs Computing kpt #: 194 total cpu time spent up to now is 168.9 secs Computing kpt #: 195 total cpu time spent up to now is 170.1 secs Computing kpt #: 196 total cpu time spent up to now is 171.4 secs Computing kpt #: 197 total cpu time spent up to now is 172.8 secs Computing kpt #: 198 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 174.3 secs Computing kpt #: 199 total cpu time spent up to now is 175.6 secs Computing kpt #: 200 total cpu time spent up to now is 177.0 secs Computing kpt #: 201 total cpu time spent up to now is 178.4 secs Computing kpt #: 202 total cpu time spent up to now is 179.7 secs Computing kpt #: 203 total cpu time spent up to now is 181.1 secs Computing kpt #: 204 total cpu time spent up to now is 182.4 secs Computing kpt #: 205 total cpu time spent up to now is 184.0 secs Computing kpt #: 206 total cpu time spent up to now is 185.4 secs Computing kpt #: 207 total cpu time spent up to now is 186.8 secs Computing kpt #: 208 total cpu time spent up to now is 188.2 secs Computing kpt #: 209 total cpu time spent up to now is 189.5 secs Computing kpt #: 210 total cpu time spent up to now is 190.8 secs Computing kpt #: 211 total cpu time spent up to now is 192.0 secs Computing kpt #: 212 total cpu time spent up to now is 193.2 secs Computing kpt #: 213 total cpu time spent up to now is 194.4 secs Computing kpt #: 214 total cpu time spent up to now is 195.5 secs Computing kpt #: 215 total cpu time spent up to now is 196.7 secs Computing kpt #: 216 total cpu time spent up to now is 197.9 secs Computing kpt #: 217 total cpu time spent up to now is 199.0 secs Computing kpt #: 218 total cpu time spent up to now is 200.0 secs Computing kpt #: 219 total cpu time spent up to now is 201.2 secs Computing kpt #: 220 total cpu time spent up to now is 202.3 secs Computing kpt #: 221 total cpu time spent up to now is 203.4 secs Computing kpt #: 222 total cpu time spent up to now is 204.4 secs Computing kpt #: 223 total cpu time spent up to now is 205.4 secs Computing kpt #: 224 total cpu time spent up to now is 206.4 secs Computing kpt #: 225 total cpu time spent up to now is 207.6 secs Computing kpt #: 226 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 209.1 secs Computing kpt #: 227 total cpu time spent up to now is 210.0 secs Computing kpt #: 228 total cpu time spent up to now is 210.9 secs Computing kpt #: 229 total cpu time spent up to now is 211.7 secs Computing kpt #: 230 total cpu time spent up to now is 212.6 secs Computing kpt #: 231 total cpu time spent up to now is 213.5 secs Computing kpt #: 232 total cpu time spent up to now is 214.4 secs Computing kpt #: 233 total cpu time spent up to now is 215.3 secs Computing kpt #: 234 total cpu time spent up to now is 216.3 secs Computing kpt #: 235 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 217.9 secs Computing kpt #: 236 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 219.5 secs Computing kpt #: 237 total cpu time spent up to now is 220.5 secs Computing kpt #: 238 total cpu time spent up to now is 221.5 secs Computing kpt #: 239 total cpu time spent up to now is 222.5 secs Computing kpt #: 240 total cpu time spent up to now is 223.4 secs Computing kpt #: 241 total cpu time spent up to now is 224.2 secs Computing kpt #: 242 total cpu time spent up to now is 225.1 secs Computing kpt #: 243 total cpu time spent up to now is 226.0 secs Computing kpt #: 244 total cpu time spent up to now is 227.0 secs Computing kpt #: 245 total cpu time spent up to now is 228.0 secs Computing kpt #: 246 total cpu time spent up to now is 229.1 secs Computing kpt #: 247 total cpu time spent up to now is 230.3 secs Computing kpt #: 248 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 231.9 secs Computing kpt #: 249 total cpu time spent up to now is 232.8 secs Computing kpt #: 250 total cpu time spent up to now is 233.8 secs Computing kpt #: 251 total cpu time spent up to now is 234.6 secs Computing kpt #: 252 total cpu time spent up to now is 235.4 secs Computing kpt #: 253 total cpu time spent up to now is 236.2 secs Computing kpt #: 254 total cpu time spent up to now is 237.0 secs Computing kpt #: 255 total cpu time spent up to now is 237.7 secs Computing kpt #: 256 total cpu time spent up to now is 238.5 secs Computing kpt #: 257 total cpu time spent up to now is 239.3 secs Computing kpt #: 258 total cpu time spent up to now is 240.1 secs Computing kpt #: 259 total cpu time spent up to now is 240.8 secs Computing kpt #: 260 total cpu time spent up to now is 241.6 secs Computing kpt #: 261 total cpu time spent up to now is 242.4 secs Computing kpt #: 262 total cpu time spent up to now is 243.3 secs Computing kpt #: 263 total cpu time spent up to now is 244.1 secs Computing kpt #: 264 total cpu time spent up to now is 244.9 secs Computing kpt #: 265 total cpu time spent up to now is 245.6 secs Computing kpt #: 266 total cpu time spent up to now is 246.4 secs Computing kpt #: 267 total cpu time spent up to now is 247.1 secs Computing kpt #: 268 total cpu time spent up to now is 247.8 secs Computing kpt #: 269 total cpu time spent up to now is 248.5 secs Computing kpt #: 270 total cpu time spent up to now is 249.1 secs Computing kpt #: 271 total cpu time spent up to now is 249.8 secs Computing kpt #: 272 total cpu time spent up to now is 250.4 secs Computing kpt #: 273 total cpu time spent up to now is 251.0 secs Computing kpt #: 274 total cpu time spent up to now is 251.6 secs Computing kpt #: 275 total cpu time spent up to now is 252.3 secs Computing kpt #: 276 total cpu time spent up to now is 252.9 secs Computing kpt #: 277 total cpu time spent up to now is 253.5 secs Computing kpt #: 278 total cpu time spent up to now is 254.1 secs Computing kpt #: 279 total cpu time spent up to now is 254.8 secs Computing kpt #: 280 total cpu time spent up to now is 255.4 secs Computing kpt #: 281 total cpu time spent up to now is 256.0 secs Computing kpt #: 282 total cpu time spent up to now is 256.7 secs Computing kpt #: 283 total cpu time spent up to now is 257.3 secs Computing kpt #: 284 total cpu time spent up to now is 258.0 secs Computing kpt #: 285 total cpu time spent up to now is 258.7 secs Computing kpt #: 286 total cpu time spent up to now is 259.4 secs Computing kpt #: 287 total cpu time spent up to now is 260.1 secs Computing kpt #: 288 total cpu time spent up to now is 260.9 secs Computing kpt #: 289 total cpu time spent up to now is 261.7 secs Computing kpt #: 290 total cpu time spent up to now is 262.4 secs Computing kpt #: 291 total cpu time spent up to now is 263.2 secs Computing kpt #: 292 total cpu time spent up to now is 264.0 secs Computing kpt #: 293 total cpu time spent up to now is 264.9 secs Computing kpt #: 294 total cpu time spent up to now is 265.8 secs Computing kpt #: 295 total cpu time spent up to now is 266.8 secs Computing kpt #: 296 total cpu time spent up to now is 267.7 secs Computing kpt #: 297 total cpu time spent up to now is 268.6 secs Computing kpt #: 298 total cpu time spent up to now is 269.7 secs Computing kpt #: 299 total cpu time spent up to now is 270.8 secs Computing kpt #: 300 total cpu time spent up to now is 272.1 secs Computing kpt #: 301 total cpu time spent up to now is 273.3 secs Computing kpt #: 302 total cpu time spent up to now is 274.6 secs Computing kpt #: 303 total cpu time spent up to now is 276.0 secs ethr = 3.13E-11, avg # of iterations = 43.0 total cpu time spent up to now is 276.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5153 PWs) bands (ev): -7.2561 -7.2561 -4.3975 -4.3975 -4.3865 -4.3865 -4.3864 -4.3864 -2.0801 -2.0801 -2.0781 -2.0781 0.7083 0.7083 2.4258 2.4258 2.4939 2.4939 2.5006 2.5006 3.8063 3.8063 3.8137 3.8137 3.8777 3.8777 5.7153 5.7153 5.8799 5.8799 5.8894 5.8894 6.3899 6.3899 6.4028 6.4028 7.2673 7.2673 7.3556 7.3556 k = 0.0000 0.0167-0.0000 ( 5153 PWs) bands (ev): -7.2550 -7.2550 -4.3974 -4.3973 -4.3916 -4.3916 -4.3864 -4.3862 -2.0792 -2.0790 -2.0731 -2.0730 0.7097 0.7097 2.4241 2.4241 2.4917 2.4928 2.4979 2.4990 3.8023 3.8052 3.8090 3.8119 3.8745 3.8746 5.7127 5.7132 5.8769 5.8771 5.8889 5.8894 6.3938 6.3973 6.4052 6.4089 7.2513 7.2518 7.3146 7.3154 k = 0.0000 0.0333-0.0000 ( 5157 PWs) bands (ev): -7.2516 -7.2516 -4.4068 -4.4068 -4.3970 -4.3968 -4.3860 -4.3857 -2.0773 -2.0772 -2.0572 -2.0571 0.7140 0.7140 2.4185 2.4186 2.4849 2.4865 2.4935 2.4951 3.7924 3.7970 3.7998 3.8043 3.8654 3.8656 5.7047 5.7056 5.8673 5.8678 5.8889 5.8900 6.4053 6.4100 6.4218 6.4268 7.2008 7.2010 7.3031 7.3062 k = 0.0000 0.0500-0.0000 ( 5149 PWs) bands (ev): -7.2459 -7.2459 -4.4317 -4.4317 -4.3963 -4.3959 -4.3853 -4.3850 -2.0743 -2.0742 -2.0311 -2.0310 0.7211 0.7211 2.4076 2.4079 2.4733 2.4748 2.4893 2.4907 3.7750 3.7776 3.7902 3.7924 3.8516 3.8520 5.6891 5.6903 5.8519 5.8528 5.8893 5.8909 6.4198 6.4228 6.4565 6.4598 7.1491 7.1495 7.3106 7.3152 k = 0.0000 0.0667-0.0000 ( 5139 PWs) bands (ev): -7.2380 -7.2380 -4.4655 -4.4655 -4.3952 -4.3948 -4.3843 -4.3839 -2.0701 -2.0701 -1.9956 -1.9955 0.7310 0.7310 2.3893 2.3897 2.4601 2.4615 2.4839 2.4851 3.7488 3.7500 3.7773 3.7776 3.8348 3.8357 5.6627 5.6639 5.8330 5.8346 5.8883 5.8905 6.4361 6.4381 6.5048 6.5071 7.1103 7.1108 7.3270 7.3326 k = 0.0000 0.0833-0.0000 ( 5141 PWs) bands (ev): -7.2278 -7.2278 -4.5073 -4.5073 -4.3938 -4.3933 -4.3831 -4.3825 -2.0649 -2.0648 -1.9517 -1.9516 0.7436 0.7437 2.3621 2.3626 2.4475 2.4488 2.4769 2.4781 3.7138 3.7142 3.7608 3.7618 3.8166 3.8181 5.6226 5.6238 5.8125 5.8150 5.8845 5.8873 6.4534 6.4547 6.5660 6.5675 7.0883 7.0887 7.3522 7.3580 k = 0.0000 0.1000-0.0000 ( 5129 PWs) bands (ev): -7.2154 -7.2154 -4.5562 -4.5562 -4.3922 -4.3915 -4.3816 -4.3809 -2.0585 -2.0584 -1.9004 -1.9003 0.7591 0.7591 2.3266 2.3270 2.4358 2.4371 2.4684 2.4694 3.6711 3.6711 3.7426 3.7447 3.7979 3.8000 5.5679 5.5690 5.7906 5.7940 5.8762 5.8797 6.4708 6.4717 6.6391 6.6401 7.0839 7.0843 7.3870 7.3925 k = 0.0000 0.1167-0.0000 ( 5133 PWs) bands (ev): -7.2007 -7.2007 -4.6113 -4.6113 -4.3903 -4.3895 -4.3799 -4.3791 -2.0511 -2.0510 -1.8427 -1.8427 0.7773 0.7773 2.2842 2.2847 2.4243 2.4254 2.4581 2.4590 3.6217 3.6218 3.7240 3.7269 3.7795 3.7822 5.4998 5.5007 5.7662 5.7706 5.8621 5.8665 6.4880 6.4886 6.7233 6.7240 7.0969 7.0972 7.4326 7.4370 k = 0.0000 0.1333-0.0000 ( 5137 PWs) bands (ev): -7.1838 -7.1838 -4.6715 -4.6714 -4.3881 -4.3872 -4.3779 -4.3770 -2.0427 -2.0426 -1.7798 -1.7798 0.7981 0.7981 2.2365 2.2370 2.4121 2.4130 2.4461 2.4469 3.5672 3.5674 3.7057 3.7091 3.7621 3.7653 5.4202 5.4210 5.7379 5.7434 5.8414 5.8467 6.5051 6.5055 6.8179 6.8182 7.1256 7.1256 7.4894 7.4921 k = 0.0000 0.1500-0.0000 ( 5155 PWs) bands (ev): -7.1646 -7.1646 -4.7360 -4.7359 -4.3857 -4.3847 -4.3757 -4.3748 -2.0334 -2.0333 -1.7126 -1.7126 0.8215 0.8216 2.1847 2.1852 2.3989 2.3995 2.4323 2.4328 3.5088 3.5091 3.6884 3.6924 3.7462 3.7498 5.3312 5.3319 5.7050 5.7115 5.8138 5.8200 6.5229 6.5232 6.9218 6.9220 7.1675 7.1678 7.5579 7.5584 k = 0.0000 0.1667-0.0000 ( 5159 PWs) bands (ev): -7.1432 -7.1432 -4.8040 -4.8039 -4.3831 -4.3820 -4.3734 -4.3723 -2.0232 -2.0231 -1.6421 -1.6420 0.8474 0.8475 2.1298 2.1304 2.3843 2.3846 2.4169 2.4170 3.4477 3.4480 3.6730 3.6774 3.7324 3.7364 5.2349 5.2355 5.6670 5.6745 5.7794 5.7865 6.5420 6.5422 7.0337 7.0346 7.2204 7.2214 7.6359 7.6377 k = 0.0000 0.1833-0.0000 ( 5171 PWs) bands (ev): -7.1196 -7.1196 -4.8748 -4.8748 -4.3803 -4.3792 -4.3709 -4.3697 -2.0122 -2.0122 -1.5691 -1.5690 0.8757 0.8757 2.0728 2.0734 2.3682 2.3682 2.3995 2.3997 3.3847 3.3850 3.6599 3.6647 3.7211 3.7254 5.1328 5.1334 5.6242 5.6326 5.7387 5.7468 6.5629 6.5631 7.1524 7.1543 7.2828 7.2848 7.7242 7.7284 k = 0.0000 0.2000-0.0000 ( 5177 PWs) bands (ev): -7.0938 -7.0938 -4.9478 -4.9477 -4.3774 -4.3761 -4.3683 -4.3670 -2.0006 -2.0006 -1.4944 -1.4943 0.9062 0.9063 2.0145 2.0151 2.3503 2.3507 2.3804 2.3811 3.3209 3.3212 3.6498 3.6548 3.7127 3.7172 5.0266 5.0271 5.5770 5.5864 5.6925 5.7014 6.5861 6.5862 7.2741 7.2781 7.3550 7.3592 7.8230 7.8294 k = 0.0000 0.2167-0.0000 ( 5173 PWs) bands (ev): -7.0658 -7.0658 -5.0224 -5.0224 -4.3744 -4.3730 -4.3656 -4.3642 -1.9884 -1.9884 -1.4188 -1.4187 0.9387 0.9388 1.9555 1.9561 2.3310 2.3319 2.3599 2.3611 3.2571 3.2574 3.6428 3.6480 3.7075 3.7120 4.9173 4.9178 5.5262 5.5364 5.6417 5.6515 6.6118 6.6119 7.3858 7.3921 7.4486 7.4552 7.9314 7.9397 k = 0.0000 0.2333-0.0000 ( 5165 PWs) bands (ev): -7.0356 -7.0356 -5.0982 -5.0982 -4.3712 -4.3698 -4.3628 -4.3614 -1.9757 -1.9757 -1.3429 -1.3428 0.9731 0.9732 1.8966 1.8972 2.3106 2.3119 2.3383 2.3400 3.1942 3.1945 3.6392 3.6445 3.7054 3.7100 4.8061 4.8066 5.4725 5.4835 5.5873 5.5978 6.6401 6.6401 7.4761 7.4806 7.5772 7.5820 8.0485 8.0585 k = 0.0000 0.2500-0.0000 ( 5165 PWs) bands (ev): -7.0032 -7.0032 -5.1748 -5.1748 -4.3680 -4.3665 -4.3600 -4.3585 -1.9627 -1.9627 -1.2675 -1.2674 1.0090 1.0091 1.8383 1.8389 2.2891 2.2910 2.3159 2.3181 3.1330 3.1333 3.6391 3.6445 3.7066 3.7112 4.6938 4.6942 5.4166 5.4283 5.5301 5.5413 6.6709 6.6710 7.5575 7.5606 7.7215 7.7249 8.1736 8.1849 k = 0.0000 0.2667-0.0000 ( 5165 PWs) bands (ev): -6.9688 -6.9688 -5.2519 -5.2519 -4.3648 -4.3632 -4.3572 -4.3556 -1.9495 -1.9495 -1.1930 -1.1929 1.0461 1.0462 1.7812 1.7818 2.2671 2.2694 2.2930 2.2956 3.0744 3.0746 3.6424 3.6478 3.7108 3.7154 4.5812 4.5816 5.3594 5.3718 5.4711 5.4829 6.7043 6.7044 7.6359 7.6381 7.8731 7.8757 8.3054 8.3173 k = 0.0000 0.2833-0.0000 ( 5161 PWs) bands (ev): -6.9322 -6.9321 -5.3290 -5.3290 -4.3616 -4.3599 -4.3545 -4.3528 -1.9362 -1.9362 -1.1201 -1.1200 1.0840 1.0841 1.7258 1.7264 2.2448 2.2474 2.2699 2.2728 3.0190 3.0193 3.6490 3.6544 3.7179 3.7224 4.4690 4.4694 5.3016 5.3145 5.4109 5.4233 6.7402 6.7403 7.7104 7.7122 8.0297 8.0317 8.4231 8.4232 k = 0.0000 0.3000-0.0000 ( 5166 PWs) bands (ev): -6.8935 -6.8934 -5.4061 -5.4061 -4.3585 -4.3567 -4.3518 -4.3500 -1.9230 -1.9230 -1.0494 -1.0493 1.1222 1.1223 1.6726 1.6731 2.2225 2.2254 2.2470 2.2502 2.9679 2.9681 3.6587 3.6639 3.7276 3.7320 4.3580 4.3584 5.2438 5.2573 5.3504 5.3633 6.7786 6.7786 7.7778 7.7791 8.1890 8.1903 8.4046 8.4050 k = 0.0000 0.3167-0.0000 ( 5170 PWs) bands (ev): -6.8527 -6.8527 -5.4827 -5.4827 -4.3554 -4.3536 -4.3492 -4.3473 -1.9100 -1.9100 -0.9815 -0.9813 1.1601 1.1602 1.6219 1.6224 2.2006 2.2037 2.2246 2.2280 2.9217 2.9219 3.6710 3.6761 3.7394 3.7436 4.2489 4.2493 5.1868 5.2008 5.2902 5.3036 6.8194 6.8194 7.8323 7.8332 8.3283 8.3300 8.4045 8.4076 k = 0.0000 0.3333-0.0000 ( 5162 PWs) bands (ev): -6.8099 -6.8099 -5.5588 -5.5588 -4.3524 -4.3505 -4.3467 -4.3448 -1.8975 -1.8974 -0.9168 -0.9167 1.1972 1.1973 1.5742 1.5747 2.1795 2.1827 2.2031 2.2064 2.8813 2.8815 3.6856 3.6905 3.7528 3.7568 4.1427 4.1431 5.1313 5.1457 5.2311 5.2448 6.8624 6.8624 7.8658 7.8664 8.3558 8.3577 8.5403 8.5433 k = 0.0000 0.3500-0.0000 ( 5158 PWs) bands (ev): -6.7651 -6.7651 -5.6341 -5.6341 -4.3496 -4.3477 -4.3444 -4.3424 -1.8854 -1.8854 -0.8560 -0.8558 1.2328 1.2328 1.5299 1.5303 2.1595 2.1626 2.1827 2.1860 2.8474 2.8475 3.7015 3.7062 3.7668 3.7705 4.0409 4.0412 5.0779 5.0926 5.1735 5.1876 6.9076 6.9076 7.8725 7.8728 8.3785 8.3801 8.7102 8.7128 k = 0.0000 0.3667-0.0000 ( 5158 PWs) bands (ev): -6.7183 -6.7183 -5.7084 -5.7084 -4.3470 -4.3450 -4.3423 -4.3402 -1.8741 -1.8741 -0.7996 -0.7994 1.2660 1.2661 1.4894 1.4897 2.1408 2.1437 2.1637 2.1668 2.8206 2.8207 3.7170 3.7214 3.7796 3.7831 3.9468 3.9471 5.0274 5.0425 5.1183 5.1326 6.9549 6.9549 7.8536 7.8538 8.4230 8.4245 8.8851 8.8876 k = 0.0000 0.3833-0.0000 ( 5154 PWs) bands (ev): -6.6697 -6.6697 -5.7816 -5.7816 -4.3445 -4.3425 -4.3403 -4.3383 -1.8637 -1.8636 -0.7481 -0.7480 1.2963 1.2965 1.4530 1.4531 2.1238 2.1265 2.1463 2.1492 2.8014 2.8015 3.7255 3.7291 3.7866 3.7892 3.8720 3.8723 4.9805 4.9958 5.0660 5.0805 7.0042 7.0042 7.8164 7.8165 8.4836 8.4850 9.0626 9.0651 k = 0.0000 0.4000-0.0000 ( 5142 PWs) bands (ev): -6.6193 -6.6193 -5.8535 -5.8535 -4.3423 -4.3402 -4.3387 -4.3366 -1.8543 -1.8542 -0.7021 -0.7020 1.3228 1.3232 1.4211 1.4212 2.1086 2.1110 2.1308 2.1333 2.7898 2.7899 3.6990 3.7002 3.7878 3.7884 3.8445 3.8455 4.9382 4.9535 5.0176 5.0321 7.0553 7.0553 7.7680 7.7680 8.5527 8.5539 9.2414 9.2441 k = 0.0000 0.4167-0.0000 ( 5150 PWs) bands (ev): -6.5673 -6.5673 -5.9238 -5.9238 -4.3403 -4.3383 -4.3372 -4.3352 -1.8460 -1.8460 -0.6621 -0.6620 1.3442 1.3451 1.3945 1.3951 2.0955 2.0975 2.1174 2.1195 2.7855 2.7855 3.6347 3.6349 3.7990 3.8008 3.8482 3.8496 4.9012 4.9162 4.9738 4.9881 7.1081 7.1081 7.7132 7.7132 8.6241 8.6252 9.4199 9.4229 k = 0.0000 0.4333-0.0000 ( 5142 PWs) bands (ev): -6.5139 -6.5139 -5.9922 -5.9922 -4.3387 -4.3367 -4.3360 -4.3340 -1.8391 -1.8391 -0.6287 -0.6286 1.3545 1.3565 1.3789 1.3807 2.0846 2.0862 2.1062 2.1079 2.7874 2.7874 3.5661 3.5662 3.8155 3.8174 3.8570 3.8583 4.8703 4.8847 4.9357 4.9493 7.1622 7.1623 7.6552 7.6552 8.6929 8.6938 9.5952 9.5994 k = 0.0000 0.4500-0.0000 ( 5138 PWs) bands (ev): -6.4597 -6.4596 -6.0582 -6.0582 -4.3372 -4.3356 -4.3348 -4.3332 -1.8336 -1.8336 -0.6021 -0.6020 1.3455 1.3466 1.3853 1.3863 2.0761 2.0773 2.0974 2.0987 2.7937 2.7937 3.5053 3.5053 3.8320 3.8338 3.8648 3.8659 4.8465 4.8593 4.9045 4.9167 7.2173 7.2173 7.5959 7.5959 8.7544 8.7551 9.7552 9.7690 k = 0.0000 0.4667-0.0000 ( 5134 PWs) bands (ev): -6.4060 -6.4060 -6.1203 -6.1203 -4.3362 -4.3350 -4.3338 -4.3326 -1.8296 -1.8295 -0.5829 -0.5828 1.3342 1.3348 1.3944 1.3949 2.0700 2.0708 2.0911 2.0919 2.8018 2.8018 3.4575 3.4575 3.8467 3.8482 3.8695 3.8705 4.8302 4.8403 4.8818 4.8914 7.2722 7.2722 7.5375 7.5375 8.8038 8.8043 9.7755 9.7783 k = 0.0000 0.4833-0.0000 ( 5110 PWs) bands (ev): -6.3576 -6.3575 -6.1738 -6.1738 -4.3354 -4.3348 -4.3330 -4.3324 -1.8271 -1.8271 -0.5712 -0.5711 1.3269 1.3272 1.4002 1.4005 2.0664 2.0668 2.0873 2.0878 2.8086 2.8086 3.4266 3.4267 3.8583 3.8595 3.8703 3.8712 4.8218 4.8275 4.8688 4.8742 7.3232 7.3232 7.4843 7.4843 8.8361 8.8364 9.7629 9.7638 k = 0.0000 0.5000-0.0000 ( 5110 PWs) bands (ev): -6.3332 -6.3332 -6.1998 -6.1998 -4.3349 -4.3349 -4.3326 -4.3326 -1.8263 -1.8263 -0.5673 -0.5673 1.3245 1.3245 1.4023 1.4023 2.0653 2.0653 2.0862 2.0862 2.8112 2.8112 3.4160 3.4160 3.8653 3.8653 3.8686 3.8686 4.8211 4.8211 4.8664 4.8664 7.3508 7.3508 7.4559 7.4559 8.8475 8.8475 9.7580 9.7580 k = 0.0000 0.5000-0.0000 ( 5110 PWs) bands (ev): -6.3332 -6.3332 -6.1998 -6.1998 -4.3349 -4.3349 -4.3326 -4.3326 -1.8263 -1.8263 -0.5673 -0.5673 1.3245 1.3245 1.4023 1.4023 2.0653 2.0653 2.0862 2.0862 2.8112 2.8112 3.4160 3.4160 3.8653 3.8653 3.8686 3.8686 4.8211 4.8211 4.8664 4.8664 7.3508 7.3508 7.4559 7.4559 8.8475 8.8475 9.7580 9.7580 k = 0.0167 0.5000-0.0000 ( 5110 PWs) bands (ev): -6.3323 -6.3322 -6.1989 -6.1989 -4.3370 -4.3370 -4.3345 -4.3343 -1.8247 -1.8236 -0.5683 -0.5665 1.3193 1.3256 1.3973 1.3988 2.0590 2.0765 2.0877 2.0881 2.8117 2.8212 3.4071 3.4132 3.8568 3.8672 3.8705 3.8761 4.8144 4.8224 4.8652 4.8681 7.3572 7.3588 7.4602 7.4665 8.8471 8.8539 9.7592 9.7610 k = 0.0333 0.5000-0.0000 ( 5134 PWs) bands (ev): -6.3295 -6.3293 -6.1962 -6.1962 -4.3434 -4.3434 -4.3396 -4.3392 -1.8189 -1.8166 -0.5695 -0.5659 1.3104 1.3222 1.3842 1.3870 2.0503 2.0801 2.1010 2.1042 2.8230 2.8412 3.3875 3.3991 3.8447 3.8721 3.8755 3.8854 4.8039 4.8157 4.8635 4.8733 7.3779 7.3812 7.4792 7.4917 8.8526 8.8662 9.7644 9.7681 k = 0.0500 0.5000-0.0000 ( 5134 PWs) bands (ev): -6.3248 -6.3245 -6.1917 -6.1916 -4.3544 -4.3543 -4.3477 -4.3473 -1.8089 -1.8054 -0.5708 -0.5656 1.2988 1.3144 1.3642 1.3672 2.0361 2.0731 2.1280 2.1379 2.8448 2.8705 3.3581 3.3743 3.8299 3.8745 3.8813 3.9004 4.7898 4.8011 4.8628 4.8830 7.4126 7.4173 7.5123 7.5308 8.8635 8.8842 9.7735 9.7792 k = 0.0667 0.5000-0.0000 ( 5144 PWs) bands (ev): -6.3181 -6.3178 -6.1853 -6.1852 -4.3698 -4.3696 -4.3588 -4.3583 -1.7948 -1.7901 -0.5723 -0.5654 1.2855 1.3011 1.3400 1.3401 2.0179 2.0613 2.1669 2.1820 2.8765 2.9081 3.3208 3.3402 3.8113 3.8664 3.8935 3.9194 4.7719 4.7813 4.8652 4.8963 7.4606 7.4666 7.5587 7.5828 8.8792 8.9072 9.7861 9.7939 k = 0.0833 0.5000-0.0000 ( 5152 PWs) bands (ev): -6.3096 -6.3093 -6.1772 -6.1771 -4.3893 -4.3890 -4.3730 -4.3723 -1.7766 -1.7708 -0.5738 -0.5654 1.2707 1.2771 1.3074 1.3186 1.9970 2.0457 2.2160 2.2350 2.9171 2.9529 3.2769 3.2986 3.7881 3.8505 3.9070 3.9405 4.7514 4.7593 4.8724 4.9129 7.5212 7.5283 7.6173 7.6465 8.8987 8.9344 9.8000 9.8118 k = 0.1000 0.5000-0.0000 ( 5156 PWs) bands (ev): -6.2992 -6.2988 -6.1673 -6.1671 -4.4127 -4.4123 -4.3900 -4.3893 -1.7547 -1.7477 -0.5753 -0.5655 1.2402 1.2500 1.2753 1.3041 1.9744 2.0272 2.2736 2.2956 2.9654 3.0036 3.2282 3.2508 3.7593 3.8263 3.9198 3.9612 4.7307 4.7381 4.8850 4.9327 7.5934 7.6013 7.6867 7.7207 8.9205 8.9645 9.7449 9.8142 k = 0.1167 0.5000-0.0000 ( 5150 PWs) bands (ev): -6.2869 -6.2864 -6.1556 -6.1555 -4.4398 -4.4393 -4.4099 -4.4091 -1.7290 -1.7210 -0.5767 -0.5657 1.1943 1.2113 1.2572 1.2941 1.9511 2.0068 2.3381 2.3626 3.0199 3.0576 3.1776 3.1987 3.7248 3.7941 3.9297 3.9791 4.7130 4.7206 4.9027 4.9555 7.6764 7.6848 7.7655 7.8039 8.9427 8.9957 9.6669 9.7362 k = 0.1333 0.5000-0.0000 ( 5144 PWs) bands (ev): -6.2728 -6.2722 -6.1422 -6.1420 -4.4702 -4.4697 -4.4325 -4.4316 -1.6999 -1.6908 -0.5779 -0.5659 1.1425 1.1618 1.2472 1.2870 1.9278 1.9854 2.4084 2.4350 3.0774 3.0925 3.1451 3.1472 3.6847 3.7543 3.9344 3.9914 4.7016 4.7099 4.9252 4.9810 7.7691 7.7777 7.8524 7.8947 8.9625 9.0252 9.5858 9.6541 k = 0.1500 0.5000-0.0000 ( 5152 PWs) bands (ev): -6.2568 -6.2562 -6.1270 -6.1269 -4.5039 -4.5033 -4.4576 -4.4567 -1.6675 -1.6574 -0.5789 -0.5659 1.0859 1.1066 1.2412 1.2827 1.9052 1.9640 2.4829 2.5120 3.0510 3.0779 3.1495 3.1942 3.6393 3.7080 3.9324 3.9962 4.6996 4.7085 4.9518 5.0090 7.8706 7.8792 7.9459 7.9917 8.9764 9.0493 9.5028 9.5699 k = 0.1667 0.5000-0.0000 ( 5152 PWs) bands (ev): -6.2390 -6.2383 -6.1102 -6.1101 -4.5404 -4.5397 -4.4853 -4.4843 -1.6319 -1.6209 -0.5796 -0.5659 1.0253 1.0473 1.2385 1.2813 1.8838 1.9433 2.5602 2.5926 2.9947 3.0199 3.2126 3.2568 3.5895 3.6560 3.9233 3.9926 4.7088 4.7177 4.9819 5.0392 7.9802 7.9881 8.0448 8.0934 8.9806 9.0632 9.4189 9.4849 k = 0.1833 0.5000-0.0000 ( 5152 PWs) bands (ev): -6.2194 -6.2186 -6.0918 -6.0916 -4.5795 -4.5787 -4.5152 -4.5142 -1.5935 -1.5814 -0.5799 -0.5656 0.9613 0.9843 1.2391 1.2829 1.8643 1.9237 2.6373 2.6758 2.9392 2.9591 3.2770 3.3200 3.5364 3.5996 3.9085 3.9821 4.7297 4.7378 5.0146 5.0711 8.0970 8.1033 8.1478 8.1983 8.9718 9.0621 9.3353 9.4000 k = 0.2000 0.5000-0.0000 ( 5150 PWs) bands (ev): -6.1980 -6.1972 -6.0718 -6.0715 -4.6209 -4.6200 -4.5472 -4.5461 -1.5523 -1.5393 -0.5798 -0.5652 0.8944 0.9183 1.2431 1.2877 1.8468 1.9059 2.7052 2.7590 2.8944 2.8997 3.3368 3.3795 3.4817 3.5399 3.8916 3.9682 4.7612 4.7678 5.0495 5.1043 8.2203 8.2223 8.2546 8.3043 8.9486 9.0434 9.2533 9.3170 k = 0.2167 0.5000-0.0000 ( 5158 PWs) bands (ev): -6.1749 -6.1740 -6.0502 -6.0499 -4.6643 -4.6633 -4.5811 -4.5800 -1.5085 -1.4946 -0.5793 -0.5644 0.8250 0.8497 1.2505 1.2958 1.8317 1.8901 2.7311 2.8095 2.8744 2.8930 3.3775 3.4307 3.4356 3.4777 3.8783 3.9567 4.8015 4.8063 5.0859 5.1384 8.3377 8.3494 8.3695 8.4089 8.9122 9.0082 9.1744 9.2378 k = 0.2333 0.5000-0.0000 ( 5150 PWs) bands (ev): -6.1500 -6.1491 -6.0271 -6.0269 -4.7095 -4.7084 -4.6167 -4.6156 -1.4622 -1.4475 -0.5783 -0.5634 0.7535 0.7789 1.2612 1.3070 1.8191 1.8765 2.6983 2.7614 2.9485 2.9515 3.3483 3.4139 3.4432 3.4677 3.8766 3.9550 4.8486 4.8515 5.1233 5.1731 8.4409 8.4837 8.4963 8.5077 8.8658 8.9611 9.1013 9.1660 k = 0.2500 0.5000-0.0000 ( 5158 PWs) bands (ev): -6.1235 -6.1224 -6.0027 -6.0024 -4.7562 -4.7550 -4.6538 -4.6527 -1.4137 -1.3982 -0.5769 -0.5621 0.6803 0.7062 1.2753 1.3214 1.8091 1.8652 2.6444 2.7007 3.0318 3.0357 3.2915 3.3495 3.4566 3.4850 3.8939 3.9697 4.9006 4.9017 5.1613 5.2080 8.5301 8.5927 8.6221 8.6281 8.8138 8.9089 9.0387 9.1080 k = 0.2667 0.5000-0.0000 ( 5158 PWs) bands (ev): -6.0953 -6.0942 -5.9769 -5.9766 -4.8042 -4.8030 -4.6922 -4.6912 -1.3630 -1.3467 -0.5750 -0.5604 0.6057 0.6319 1.2926 1.3390 1.8016 1.8562 2.5854 2.6392 3.1174 3.1218 3.2340 3.2854 3.4503 3.4813 3.9322 4.0031 4.9554 4.9559 5.1997 5.2429 8.5968 8.6493 8.7442 8.7456 8.7804 8.8708 8.9959 9.0757 k = 0.2833 0.5000-0.0000 ( 5148 PWs) bands (ev): -6.0655 -6.0643 -5.9499 -5.9496 -4.8533 -4.8519 -4.7317 -4.7306 -1.3104 -1.2933 -0.5727 -0.5585 0.5299 0.5565 1.3130 1.3596 1.7967 1.8494 2.5250 2.5780 3.1597 3.2000 3.2238 3.2263 3.4276 3.4603 3.9869 4.0522 5.0115 5.0130 5.2379 5.2773 8.6267 8.6565 8.7084 8.7543 8.9147 8.9361 8.9907 9.0812 k = 0.3000 0.5000-0.0000 ( 5152 PWs) bands (ev): -6.0341 -6.0329 -5.9218 -5.9214 -4.9031 -4.9017 -4.7719 -4.7708 -1.2557 -1.2380 -0.5700 -0.5564 0.4534 0.4802 1.3365 1.3833 1.7942 1.8448 2.4646 2.5175 3.1074 3.1580 3.2919 3.3009 3.3967 3.4281 4.0518 4.1116 5.0687 5.0709 5.2759 5.3112 8.6160 8.6169 8.6691 8.7018 8.9902 9.0604 9.0890 9.1193 k = 0.3167 0.5000-0.0000 ( 5166 PWs) bands (ev): -6.0013 -6.0000 -5.8927 -5.8924 -4.9535 -4.9520 -4.8126 -4.8116 -1.1993 -1.1809 -0.5669 -0.5541 0.3762 0.4031 1.3628 1.4097 1.7940 1.8420 2.4046 2.4580 3.0514 3.0982 3.3391 3.3674 3.3974 3.4020 4.1218 4.1766 5.1261 5.1284 5.3132 5.3440 8.5641 8.5798 8.6222 8.6438 9.0170 9.1520 9.2148 9.2239 k = 0.3333 0.5000-0.0000 ( 5166 PWs) bands (ev): -5.9671 -5.9657 -5.8629 -5.8625 -5.0043 -5.0028 -4.8536 -4.8525 -1.1412 -1.1221 -0.5637 -0.5517 0.2987 0.3257 1.3919 1.4390 1.7958 1.8409 2.3453 2.3993 2.9973 3.0406 3.3042 3.3423 3.4613 3.4758 4.1935 4.2434 5.1828 5.1846 5.3496 5.3758 8.5111 8.5335 8.5700 8.5868 9.0276 9.1730 9.3246 9.3363 k = 0.3500 0.5000-0.0000 ( 5182 PWs) bands (ev): -5.9315 -5.9301 -5.8325 -5.8322 -5.0552 -5.0536 -4.8943 -4.8933 -1.0815 -1.0618 -0.5602 -0.5492 0.2211 0.2481 1.4236 1.4708 1.7993 1.8412 2.2870 2.3417 2.9463 2.9861 3.2630 3.2995 3.5385 3.5518 4.2643 4.3096 5.2379 5.2386 5.3849 5.4060 8.4609 8.4852 8.5172 8.5326 9.0141 9.1576 9.3215 9.3452 k = 0.3667 0.5000-0.0000 ( 5180 PWs) bands (ev): -5.8947 -5.8933 -5.8020 -5.8016 -5.1060 -5.1044 -4.9345 -4.9336 -1.0203 -1.0001 -0.5567 -0.5468 0.1437 0.1706 1.4578 1.5051 1.8044 1.8426 2.2296 2.2850 2.8990 2.9353 3.2225 3.2568 3.6116 3.6238 4.3326 4.3733 5.2894 5.2904 5.4189 5.4346 8.4149 8.4391 8.4670 8.4823 8.9791 9.1120 9.2656 9.2859 k = 0.3833 0.5000-0.0000 ( 5180 PWs) bands (ev): -5.8569 -5.8554 -5.7716 -5.7712 -5.1564 -5.1548 -4.9736 -4.9727 -0.9576 -0.9370 -0.5532 -0.5445 0.0665 0.0933 1.4943 1.5416 1.8107 1.8446 2.1732 2.2293 2.8561 2.8886 3.1844 3.2161 3.6791 3.6902 4.3968 4.4329 5.3362 5.3394 5.4510 5.4612 8.3739 8.3971 8.4210 8.4365 8.9305 9.0493 9.2008 9.2182 k = 0.4000 0.5000-0.0000 ( 5182 PWs) bands (ev): -5.8183 -5.8168 -5.7418 -5.7415 -5.2062 -5.2045 -5.0110 -5.0102 -0.8938 -0.8728 -0.5498 -0.5424 -0.0100 0.0165 1.5329 1.5803 1.8178 1.8469 2.1178 2.1745 2.8181 2.8467 3.1499 3.1784 3.7402 3.7500 4.4556 4.4869 5.3782 5.3839 5.4811 5.4858 8.3386 8.3605 8.3803 8.3956 8.8763 8.9800 9.1373 9.1525 k = 0.4167 0.5000-0.0000 ( 5180 PWs) bands (ev): -5.7792 -5.7777 -5.7135 -5.7131 -5.2547 -5.2531 -5.0460 -5.0453 -0.8289 -0.8076 -0.5466 -0.5407 -0.0857 -0.0595 1.5736 1.6208 1.8255 1.8490 2.0635 2.1206 2.7856 2.8099 3.1198 3.1445 3.7937 3.8022 4.5079 4.5344 5.4145 5.4226 5.5083 5.5084 8.3097 8.3298 8.3455 8.3599 8.8225 8.9110 9.0792 9.0922 k = 0.4333 0.5000-0.0000 ( 5184 PWs) bands (ev): -5.7403 -5.7388 -5.6874 -5.6871 -5.3015 -5.2999 -5.0776 -5.0770 -0.7632 -0.7420 -0.5436 -0.5393 -0.1601 -0.1343 1.6159 1.6629 1.8335 1.8505 2.0102 2.0677 2.7588 2.7787 3.0947 3.1152 3.8391 3.8460 4.5527 4.5742 5.4449 5.4544 5.5285 5.5323 8.2873 8.3054 8.3170 8.3297 8.7739 8.8467 9.0290 9.0398 k = 0.4500 0.5000-0.0000 ( 5188 PWs) bands (ev): -5.7026 -5.7012 -5.6647 -5.6645 -5.3452 -5.3438 -5.1046 -5.1041 -0.6974 -0.6767 -0.5408 -0.5384 -0.2323 -0.2073 1.6599 1.7059 1.8415 1.8510 1.9580 2.0161 2.7383 2.7534 3.0753 3.0911 3.8754 3.8807 4.5892 4.6054 5.4691 5.4784 5.5463 5.5517 8.2717 8.2870 8.2949 8.3049 8.7342 8.7906 8.9884 8.9969 k = 0.4667 0.5000-0.0000 ( 5188 PWs) bands (ev): -5.6685 -5.6673 -5.6469 -5.6467 -5.3837 -5.3825 -5.1254 -5.1251 -0.6329 -0.6142 -0.5380 -0.5379 -0.3002 -0.2771 1.7050 1.7488 1.8497 1.8500 1.9075 1.9662 2.7242 2.7344 3.0619 3.0726 3.9021 3.9057 4.6166 4.6275 5.4871 5.4944 5.5609 5.5659 8.2627 8.2745 8.2791 8.2856 8.7065 8.7451 8.9590 8.9648 k = 0.4833 0.5000-0.0000 ( 5200 PWs) bands (ev): -5.6425 -5.6418 -5.6351 -5.6350 -5.4121 -5.4114 -5.1387 -5.1385 -0.5741 -0.5631 -0.5382 -0.5338 -0.3567 -0.3389 1.7505 1.7866 1.8456 1.8601 1.8618 1.9198 2.7167 2.7218 3.0548 3.0603 3.9186 3.9205 4.6344 4.6398 5.4987 5.5028 5.5711 5.5740 8.2600 8.2674 8.2695 8.2717 8.6930 8.7127 8.9416 8.9445 k = 0.5000 0.5000-0.0000 ( 5216 PWs) bands (ev): -5.6332 -5.6332 -5.6298 -5.6298 -5.4229 -5.4229 -5.1432 -5.1432 -0.5449 -0.5449 -0.5324 -0.5324 -0.3758 -0.3758 1.7906 1.7906 1.8390 1.8390 1.8821 1.8821 2.7159 2.7159 3.0543 3.0543 3.9248 3.9248 4.6422 4.6422 5.5040 5.5040 5.5757 5.5757 8.2630 8.2630 8.2658 8.2658 8.6951 8.6951 8.9367 8.9367 k = 0.5000 0.5000-0.0000 ( 5216 PWs) bands (ev): -5.6332 -5.6332 -5.6298 -5.6298 -5.4229 -5.4229 -5.1432 -5.1432 -0.5449 -0.5449 -0.5324 -0.5324 -0.3758 -0.3758 1.7906 1.7906 1.8390 1.8390 1.8821 1.8821 2.7159 2.7159 3.0543 3.0543 3.9248 3.9248 4.6422 4.6422 5.5040 5.5040 5.5757 5.5757 8.2630 8.2630 8.2658 8.2658 8.6951 8.6951 8.9367 8.9367 k = 0.4881 0.4881-0.0000 ( 5198 PWs) bands (ev): -5.6473 -5.6467 -5.6303 -5.6301 -5.4123 -5.4115 -5.1385 -5.1384 -0.5752 -0.5615 -0.5396 -0.5339 -0.3560 -0.3385 1.7491 1.7879 1.8426 1.8598 1.8658 1.9192 2.7167 2.7219 3.0548 3.0604 3.9185 3.9204 4.6343 4.6398 5.4979 5.5027 5.5717 5.5741 8.2553 8.2602 8.2728 8.2806 8.6931 8.7127 8.9418 8.9447 k = 0.4762 0.4762-0.0000 ( 5186 PWs) bands (ev): -5.6856 -5.6848 -5.6270 -5.6268 -5.3872 -5.3860 -5.1243 -5.1240 -0.6341 -0.6118 -0.5421 -0.5384 -0.2981 -0.2759 1.7006 1.7501 1.8480 1.8570 1.9093 1.9624 2.7241 2.7346 3.0621 3.0733 3.9015 3.9054 4.6166 4.6273 5.4785 5.4908 5.5684 5.5702 8.2364 8.2437 8.3033 8.3199 8.7062 8.7429 8.9613 8.9660 k = 0.4643 0.4643-0.0000 ( 5186 PWs) bands (ev): -5.7360 -5.7352 -5.6214 -5.6211 -5.3586 -5.3572 -5.1006 -5.1001 -0.6980 -0.6727 -0.5460 -0.5426 -0.2285 -0.2054 1.6517 1.7055 1.8542 1.8582 1.9568 2.0066 2.7377 2.7537 3.0762 3.0931 3.8740 3.8800 4.5902 4.6055 5.4401 5.4611 5.5723 5.5725 8.2082 8.2166 8.3563 8.3812 8.7298 8.7792 8.9981 9.0019 k = 0.4524 0.4524-0.0000 ( 5190 PWs) bands (ev): -5.7924 -5.7915 -5.6136 -5.6132 -5.3318 -5.3302 -5.0682 -5.0677 -0.7622 -0.7354 -0.5516 -0.5481 -0.1548 -0.1319 1.6038 1.6600 1.8617 1.8623 2.0040 2.0503 2.7567 2.7782 3.0973 3.1201 3.8364 3.8449 4.5567 4.5758 5.3845 5.4129 5.5826 5.5841 8.1728 8.1810 8.4300 8.4629 8.7578 8.8142 9.0544 9.0555 k = 0.4405 0.4405-0.0000 ( 5186 PWs) bands (ev): -5.8519 -5.8511 -5.6035 -5.6030 -5.3080 -5.3064 -5.0290 -5.0284 -0.8253 -0.7976 -0.5590 -0.5550 -0.0793 -0.0569 1.5577 1.6155 1.8687 1.8706 2.0505 2.0933 2.7803 2.8075 3.1258 3.1543 3.7894 3.8007 4.5176 4.5397 5.3156 5.3505 5.5988 5.6011 8.1316 8.1390 8.5220 8.5630 8.7843 8.8434 9.1243 9.1339 k = 0.4286 0.4286-0.0000 ( 5182 PWs) bands (ev): -5.9130 -5.9123 -5.5912 -5.5906 -5.2866 -5.2850 -4.9851 -4.9845 -0.8867 -0.8582 -0.5681 -0.5638 -0.0032 0.0186 1.5140 1.5729 1.8770 1.8810 2.0963 2.1357 2.8077 2.8405 3.1618 3.1957 3.7339 3.7482 4.4746 4.4989 5.2371 5.2776 5.6191 5.6218 8.0860 8.0922 8.6295 8.6787 8.8063 8.8662 9.2102 9.2299 k = 0.4167 0.4167-0.0000 ( 5185 PWs) bands (ev): -5.9750 -5.9743 -5.5766 -5.5760 -5.2666 -5.2650 -4.9384 -4.9378 -0.9459 -0.9170 -0.5792 -0.5744 0.0728 0.0939 1.4734 1.5330 1.8870 1.8930 2.1418 2.1778 2.8384 2.8764 3.2051 3.2438 3.6709 3.6885 4.4293 4.4550 5.1518 5.1974 5.6422 5.6453 8.0370 8.0419 8.7467 8.7978 8.8321 8.8858 9.3085 9.3382 k = 0.4048 0.4048-0.0000 ( 5175 PWs) bands (ev): -6.0372 -6.0365 -5.5599 -5.5591 -5.2472 -5.2456 -4.8907 -4.8901 -1.0030 -0.9737 -0.5924 -0.5871 0.1481 0.1684 1.4362 1.4964 1.8987 1.9066 2.1871 2.2200 2.8719 2.9147 3.2552 3.2980 3.6017 3.6227 4.3828 4.4093 5.0624 5.1128 5.6675 5.6708 7.9854 7.9890 8.8236 8.8462 8.9261 8.9552 9.4138 9.4525 k = 0.3929 0.3929-0.0000 ( 5175 PWs) bands (ev): -6.0992 -6.0986 -5.5410 -5.5401 -5.2276 -5.2260 -4.8431 -4.8424 -1.0577 -1.0281 -0.6078 -0.6020 0.2222 0.2416 1.4031 1.4635 1.9120 1.9217 2.2328 2.2627 2.9080 2.9552 3.3111 3.3568 3.5280 3.5522 4.3359 4.3628 4.9714 5.0263 5.6942 5.6976 7.9319 7.9343 8.8252 8.8720 9.0359 9.1028 9.4597 9.4767 k = 0.3810 0.3810-0.0000 ( 5167 PWs) bands (ev): -6.1608 -6.1602 -5.5199 -5.5190 -5.2074 -5.2057 -4.7964 -4.7956 -1.1100 -1.0804 -0.6256 -0.6193 0.2945 0.3131 1.3743 1.4348 1.9268 1.9382 2.2791 2.3063 2.9468 2.9981 3.3703 3.4147 3.4555 3.4795 4.2895 4.3164 4.8811 4.9406 5.7216 5.7252 7.8770 7.8784 8.8189 8.8710 9.1413 9.2498 9.3527 9.3652 k = 0.3690 0.3690-0.0000 ( 5171 PWs) bands (ev): -6.2217 -6.2212 -5.4967 -5.4957 -5.1863 -5.1846 -4.7513 -4.7505 -1.1600 -1.1305 -0.6460 -0.6392 0.3645 0.3822 1.3502 1.4107 1.9430 1.9561 2.3263 2.3510 2.9886 3.0435 3.3669 3.3925 3.4445 3.4887 4.2439 4.2707 4.7941 4.8580 5.7494 5.7531 7.8212 7.8217 8.8052 8.8597 9.1230 9.2076 9.3859 9.4027 k = 0.3571 0.3571-0.0000 ( 5163 PWs) bands (ev): -6.2817 -6.2812 -5.4714 -5.4704 -5.1642 -5.1625 -4.7083 -4.7074 -1.2079 -1.1784 -0.6692 -0.6620 0.4319 0.4486 1.3310 1.3915 1.9605 1.9754 2.3747 2.3970 3.0334 3.0919 3.2873 3.3204 3.5036 3.5530 4.1995 4.2260 4.7130 4.7815 5.7769 5.7807 7.7646 7.7649 8.7838 8.8391 9.0110 9.0712 9.4717 9.5143 k = 0.3452 0.3452-0.0000 ( 5161 PWs) bands (ev): -6.3406 -6.3402 -5.4441 -5.4430 -5.1409 -5.1392 -4.6678 -4.6668 -1.2536 -1.2244 -0.6953 -0.6877 0.4963 0.5119 1.3170 1.3775 1.9792 1.9959 2.4242 2.4445 3.0816 3.1432 3.2076 3.2444 3.5654 3.6155 4.1564 4.1828 4.6410 4.7142 5.8039 5.8078 7.7073 7.7084 8.7544 8.8055 8.8868 8.9328 9.4994 9.5323 k = 0.3333 0.3333-0.0000 ( 5153 PWs) bands (ev): -6.3983 -6.3979 -5.4148 -5.4136 -5.1164 -5.1147 -4.6299 -4.6289 -1.2973 -1.2686 -0.7246 -0.7166 0.5573 0.5716 1.3083 1.3686 1.9991 2.0175 2.4749 2.4933 3.1211 3.1417 3.1626 3.2053 3.6222 3.6726 4.1150 4.1412 4.5817 4.6597 5.8300 5.8340 7.6503 7.6520 8.7164 8.7275 8.7939 8.7945 9.4252 9.4277 k = 0.3214 0.3214-0.0000 ( 5161 PWs) bands (ev): -6.4547 -6.4544 -5.3835 -5.3823 -5.0907 -5.0890 -4.5950 -4.5938 -1.3393 -1.3112 -0.7571 -0.7487 0.6146 0.6276 1.3047 1.3651 2.0200 2.0402 2.5268 2.5432 3.0512 3.0917 3.1919 3.2628 3.6696 3.7208 4.0754 4.1015 4.5398 4.6220 5.8549 5.8590 7.5936 7.5959 8.6017 8.6570 8.6693 8.7383 9.3188 9.3278 k = 0.3095 0.3095-0.0000 ( 5159 PWs) bands (ev): -6.5097 -6.5094 -5.3503 -5.3490 -5.0639 -5.0621 -4.5630 -4.5617 -1.3796 -1.3523 -0.7930 -0.7843 0.6681 0.6795 1.3064 1.3668 2.0418 2.0638 2.5795 2.5939 2.9787 3.0209 3.2520 3.3278 3.7037 3.7569 4.0379 4.0639 4.5193 4.6050 5.8782 5.8824 7.5375 7.5403 8.4699 8.5209 8.6125 8.6785 9.2168 9.2289 k = 0.2976 0.2976-0.0000 ( 5159 PWs) bands (ev): -6.5632 -6.5629 -5.3153 -5.3140 -5.0359 -5.0340 -4.5340 -4.5327 -1.4186 -1.3921 -0.8323 -0.8234 0.7175 0.7271 1.3132 1.3738 2.0643 2.0882 2.6329 2.6448 2.9106 2.9536 3.3160 3.3977 3.7224 3.7796 4.0026 4.0284 4.5231 4.6108 5.8998 5.9041 7.4822 7.4854 8.3384 8.3866 8.5456 8.6085 9.1203 9.1344 k = 0.2857 0.2857-0.0000 ( 5153 PWs) bands (ev): -6.6151 -6.6148 -5.2785 -5.2772 -5.0068 -5.0049 -4.5081 -4.5067 -1.4564 -1.4310 -0.8751 -0.8660 0.7627 0.7702 1.3251 1.3861 2.0875 2.1132 2.6867 2.6940 2.8489 2.8905 3.3823 3.4714 3.7272 3.7910 3.9699 3.9954 4.5508 4.6389 5.9194 5.9238 7.4277 7.4312 8.2084 8.2545 8.4691 8.5282 9.0284 9.0416 k = 0.2738 0.2738-0.0000 ( 5155 PWs) bands (ev): -6.6653 -6.6651 -5.2401 -5.2387 -4.9767 -4.9747 -4.4853 -4.4838 -1.4932 -1.4689 -0.9213 -0.9122 0.8032 0.8085 1.3424 1.4036 2.1111 2.1387 2.7311 2.7402 2.8045 2.8325 3.4482 3.5457 3.7249 3.7971 3.9402 3.9650 4.5988 4.6862 5.9370 5.9415 7.3742 7.3780 8.0807 8.1249 8.3841 8.4389 8.9360 8.9420 k = 0.2619 0.2619-0.0000 ( 5165 PWs) bands (ev): -6.7137 -6.7135 -5.2001 -5.1986 -4.9457 -4.9436 -4.4653 -4.4638 -1.5293 -1.5062 -0.9709 -0.9618 0.8385 0.8417 1.3653 1.4265 2.1349 2.1645 2.7127 2.7729 2.8002 2.8208 3.5076 3.6069 3.7337 3.8074 3.9143 3.9381 4.6623 4.7483 5.9522 5.9568 7.3218 7.3257 7.9557 7.9982 8.2922 8.3425 8.8314 8.8325 k = 0.2500 0.2500-0.0000 ( 5169 PWs) bands (ev): -6.7604 -6.7602 -5.1585 -5.1571 -4.9138 -4.9117 -4.4481 -4.4466 -1.5647 -1.5429 -1.0238 -1.0147 0.8680 0.8693 1.3942 1.4550 2.1589 2.1905 2.6689 2.7282 2.8504 2.8675 3.5519 3.6277 3.7829 3.8300 3.8971 3.9168 4.7366 4.8209 5.9650 5.9698 7.2706 7.2746 7.8336 7.8746 8.1954 8.2413 8.7157 8.7189 k = 0.2381 0.2381-0.0000 ( 5157 PWs) bands (ev): -6.8052 -6.8050 -5.1156 -5.1142 -4.8812 -4.8791 -4.4336 -4.4320 -1.5996 -1.5792 -1.0796 -1.0707 0.8910 0.8911 1.4296 1.4895 2.1827 2.2163 2.6263 2.6852 2.9037 2.9182 3.5759 3.6208 3.8433 3.8450 3.9184 3.9196 4.8179 4.9005 5.9754 5.9803 7.2206 7.2246 7.7149 7.7544 8.0955 8.1375 8.5996 8.6030 k = 0.2262 0.2262-0.0000 ( 5157 PWs) bands (ev): -6.8480 -6.8479 -5.0715 -5.0700 -4.8480 -4.8459 -4.4215 -4.4199 -1.6340 -1.6151 -1.1382 -1.1294 0.9064 0.9076 1.4718 1.5299 2.2063 2.2420 2.5879 2.6471 2.9570 2.9696 3.5843 3.6082 3.8316 3.8512 3.9912 3.9952 4.9036 4.9843 5.9831 5.9883 7.1719 7.1757 7.5998 7.6379 7.9945 8.0328 8.4851 8.4882 k = 0.2143 0.2143-0.0000 ( 5151 PWs) bands (ev): -6.8889 -6.8888 -5.0263 -5.0248 -4.8144 -4.8123 -4.4116 -4.4100 -1.6682 -1.6508 -1.1992 -1.1907 0.9156 0.9173 1.5205 1.5763 2.2294 2.2671 2.5543 2.6141 3.0099 3.0212 3.5857 3.5972 3.8165 3.8383 4.0864 4.1006 4.9914 5.0702 5.9883 5.9936 7.1245 7.1280 7.4886 7.5252 7.8937 7.9286 8.3734 8.3761 k = 0.2024 0.2024-0.0000 ( 5151 PWs) bands (ev): -6.9278 -6.9277 -4.9802 -4.9787 -4.7805 -4.7784 -4.4038 -4.4022 -1.7020 -1.6860 -1.2622 -1.2541 0.9188 0.9206 1.5756 1.6282 2.2519 2.2916 2.5255 2.5859 3.0627 3.0726 3.5859 3.5903 3.8029 3.8250 4.1937 4.2149 5.0797 5.1565 5.9909 5.9963 7.0783 7.0814 7.3816 7.4166 7.7945 7.8263 8.2653 8.2675 k = 0.1905 0.1905-0.0000 ( 5151 PWs) bands (ev): -6.9647 -6.9646 -4.9334 -4.9319 -4.7465 -4.7444 -4.3977 -4.3962 -1.7354 -1.7209 -1.3269 -1.3191 0.9165 0.9182 1.6363 1.6853 2.2735 2.3152 2.5014 2.5623 3.1153 3.1240 3.5877 3.5884 3.7918 3.8137 4.3091 4.3347 5.1672 5.2417 5.9908 5.9965 7.0333 7.0357 7.2790 7.3124 7.6981 7.7269 8.1614 8.1632 k = 0.1786 0.1786-0.0000 ( 5151 PWs) bands (ev): -6.9995 -6.9994 -4.8861 -4.8846 -4.7126 -4.7105 -4.3933 -4.3919 -1.7684 -1.7554 -1.3926 -1.3852 0.9094 0.9107 1.7016 1.7466 2.2943 2.3377 2.4817 2.5429 3.1678 3.1754 3.5916 3.5927 3.7833 3.8049 4.4300 4.4584 5.2525 5.3246 5.9883 5.9942 6.9892 6.9908 7.1812 7.2127 7.6055 7.6313 8.0622 8.0636 k = 0.1667 0.1667-0.0000 ( 5155 PWs) bands (ev): -7.0321 -7.0321 -4.8385 -4.8371 -4.6790 -4.6769 -4.3903 -4.3889 -1.8009 -1.7893 -1.4589 -1.4520 0.8982 0.8992 1.7705 1.8114 2.3140 2.3590 2.4660 2.5275 3.2206 3.2268 3.5997 3.6011 3.7777 3.7986 4.5550 4.5850 5.3347 5.4040 5.9833 5.9895 6.9459 6.9462 7.0884 7.1178 7.5179 7.5406 7.9681 7.9693 k = 0.1548 0.1548-0.0000 ( 5155 PWs) bands (ev): -7.0627 -7.0626 -4.7911 -4.7897 -4.6460 -4.6439 -4.3884 -4.3871 -1.8328 -1.8224 -1.5253 -1.5188 0.8838 0.8845 1.8419 1.8784 2.3325 2.3789 2.4541 2.5155 3.2736 3.2786 3.6122 3.6131 3.7749 3.7949 4.6826 4.7133 5.4127 5.4787 5.9762 5.9826 6.9015 6.9029 7.0013 7.0279 7.4361 7.4556 7.8797 7.8806 k = 0.1429 0.1429-0.0000 ( 5151 PWs) bands (ev): -7.0910 -7.0910 -4.7440 -4.7427 -4.6137 -4.6116 -4.3875 -4.3862 -1.8638 -1.8547 -1.5910 -1.5851 0.8670 0.8675 1.9146 1.9467 2.3499 2.3971 2.4456 2.5066 3.3272 3.3307 3.6282 3.6285 3.7747 3.7936 4.8114 4.8422 5.4856 5.5479 5.9673 5.9739 6.8553 6.8597 6.9205 6.9432 7.3612 7.3772 7.7970 7.7979 k = 0.1310 0.1310-0.0000 ( 5159 PWs) bands (ev): -7.1172 -7.1172 -4.6977 -4.6965 -4.5824 -4.5804 -4.3874 -4.3862 -1.8937 -1.8858 -1.6556 -1.6501 0.8487 0.8490 1.9873 2.0150 2.3661 2.4134 2.4404 2.5002 3.3812 3.3831 3.6458 3.6478 3.7771 3.7945 4.9399 4.9703 5.5523 5.6104 5.9569 5.9637 6.8054 6.8157 6.8483 6.8641 7.2941 7.3062 7.7203 7.7216 k = 0.1190 0.1190-0.0000 ( 5153 PWs) bands (ev): -7.1412 -7.1411 -4.6526 -4.6514 -4.5524 -4.5505 -4.3878 -4.3868 -1.9224 -1.9156 -1.7182 -1.7132 0.8296 0.8297 2.0589 2.0822 2.3812 2.4262 2.4395 2.4960 3.4358 3.4360 3.6653 3.6691 3.7819 3.7974 5.0666 5.0959 5.6123 5.6655 5.9456 5.9525 6.7488 6.7696 6.7872 6.7913 7.2352 7.2433 7.6491 7.6516 k = 0.1071 0.1071-0.0000 ( 5147 PWs) bands (ev): -7.1629 -7.1629 -4.6092 -4.6081 -4.5240 -4.5222 -4.3888 -4.3878 -1.9496 -1.9437 -1.7782 -1.7737 0.8103 0.8104 2.1279 2.1469 2.3953 2.4316 2.4466 2.4934 3.4891 3.4907 3.6859 3.6917 3.7887 3.8020 5.1895 5.2171 5.6647 5.7125 5.9340 5.9410 6.6887 6.7162 6.7302 6.7337 7.1852 7.1892 7.5818 7.5877 k = 0.0952 0.0952-0.0000 ( 5143 PWs) bands (ev): -7.1824 -7.1824 -4.5679 -4.5669 -4.4975 -4.4958 -4.3900 -4.3891 -1.9749 -1.9700 -1.8348 -1.8309 0.7915 0.7916 2.1930 2.2078 2.4084 2.4337 2.4571 2.4920 3.5421 3.5453 3.7067 3.7145 3.7973 3.8080 5.3062 5.3314 5.7093 5.7511 5.9230 5.9298 6.6310 6.6563 6.6797 6.6818 7.1445 7.1449 7.5152 7.5286 k = 0.0833 0.0833-0.0000 ( 5139 PWs) bands (ev): -7.1996 -7.1996 -4.5294 -4.5285 -4.4732 -4.4717 -4.3913 -4.3905 -1.9981 -1.9940 -1.8873 -1.8839 0.7738 0.7738 2.2528 2.2637 2.4208 2.4366 2.4669 2.4916 3.5942 3.5989 3.7270 3.7367 3.8074 3.8152 5.4137 5.4358 5.7463 5.7811 5.9135 5.9196 6.5783 6.6006 6.6295 6.6300 7.1123 7.1144 7.4515 7.4711 k = 0.0714 0.0714-0.0000 ( 5137 PWs) bands (ev): -7.2146 -7.2146 -4.4943 -4.4935 -4.4513 -4.4500 -4.3927 -4.3920 -2.0190 -2.0157 -1.9350 -1.9320 0.7575 0.7575 2.3059 2.3131 2.4328 2.4409 2.4753 2.4919 3.6444 3.6501 3.7459 3.7572 3.8186 3.8234 5.5086 5.5266 5.7766 5.8035 5.9061 5.9110 6.5316 6.5509 6.5771 6.5802 7.0939 7.0971 7.3985 7.4179 k = 0.0595 0.0595-0.0000 ( 5149 PWs) bands (ev): -7.2273 -7.2273 -4.4631 -4.4624 -4.4323 -4.4311 -4.3941 -4.3935 -2.0372 -2.0345 -1.9769 -1.9745 0.7431 0.7431 2.3505 2.3542 2.4451 2.4473 2.4821 2.4926 3.6912 3.6974 3.7630 3.7752 3.8306 3.8326 5.5872 5.6001 5.8022 5.8205 5.9008 5.9041 6.4915 6.5077 6.5263 6.5317 7.0927 7.0953 7.3586 7.3752 k = 0.0476 0.0476-0.0000 ( 5149 PWs) bands (ev): -7.2376 -7.2376 -4.4365 -4.4360 -4.4162 -4.4153 -4.3953 -4.3948 -2.0524 -2.0504 -2.0124 -2.0105 0.7309 0.7309 2.3845 2.3854 2.4567 2.4585 2.4876 2.4936 3.7326 3.7386 3.7778 3.7898 3.8429 3.8430 5.6460 5.6532 5.8256 5.8355 5.8970 5.8987 6.4583 6.4714 6.4801 6.4868 7.1104 7.1117 7.3305 7.3437 k = 0.0357 0.0357-0.0000 ( 5147 PWs) bands (ev): -7.2457 -7.2457 -4.4151 -4.4147 -4.4035 -4.4027 -4.3963 -4.3959 -2.0645 -2.0631 -2.0408 -2.0394 0.7212 0.7212 2.4061 2.4064 2.4695 2.4729 2.4918 2.4948 3.7663 3.7712 3.7900 3.8005 3.8545 3.8551 5.6838 5.6863 5.8477 5.8512 5.8936 5.8944 6.4320 6.4418 6.4418 6.4486 7.1469 7.1470 7.3121 7.3219 k = 0.0238 0.0238-0.0000 ( 5153 PWs) bands (ev): -7.2515 -7.2515 -4.3994 -4.3991 -4.3970 -4.3968 -4.3941 -4.3937 -2.0733 -2.0723 -2.0615 -2.0606 0.7141 0.7141 2.4181 2.4184 2.4828 2.4856 2.4950 2.4963 3.7902 3.7935 3.8000 3.8076 3.8658 3.8663 5.7041 5.7043 5.8659 5.8663 5.8907 5.8910 6.4104 6.4163 6.4166 6.4227 7.1979 7.1989 7.3033 7.3095 k = 0.0119 0.0119-0.0000 ( 5153 PWs) bands (ev): -7.2550 -7.2550 -4.3974 -4.3973 -4.3897 -4.3896 -4.3884 -4.3882 -2.0785 -2.0780 -2.0740 -2.0736 0.7097 0.7098 2.4240 2.4241 2.4915 2.4927 2.4982 2.4989 3.8023 3.8046 3.8090 3.8122 3.8745 3.8746 5.7127 5.7130 5.8767 5.8769 5.8892 5.8894 6.3944 6.3975 6.4053 6.4085 7.2508 7.2508 7.3137 7.3157 k = 0.0000 0.0000 0.0000 ( 5153 PWs) bands (ev): -7.2561 -7.2561 -4.3975 -4.3975 -4.3865 -4.3865 -4.3864 -4.3864 -2.0801 -2.0801 -2.0781 -2.0781 0.7083 0.7083 2.4258 2.4258 2.4939 2.4939 2.5006 2.5006 3.8063 3.8063 3.8137 3.8137 3.8777 3.8777 5.7153 5.7153 5.8799 5.8799 5.8894 5.8894 6.3899 6.3899 6.4028 6.4028 7.2673 7.2673 7.3556 7.3556 k = 0.0000 0.0000 0.0000 ( 5153 PWs) bands (ev): -7.2561 -7.2561 -4.3975 -4.3975 -4.3865 -4.3865 -4.3864 -4.3864 -2.0801 -2.0801 -2.0781 -2.0781 0.7083 0.7083 2.4258 2.4258 2.4939 2.4939 2.5006 2.5006 3.8063 3.8063 3.8137 3.8137 3.8777 3.8777 5.7153 5.7153 5.8799 5.8799 5.8894 5.8894 6.3899 6.3899 6.4028 6.4028 7.2673 7.2673 7.3556 7.3556 k = 0.0000 0.0000 0.0166 ( 5145 PWs) bands (ev): -7.2550 -7.2550 -4.4026 -4.4026 -4.3864 -4.3864 -4.3862 -4.3862 -2.0775 -2.0775 -2.0747 -2.0747 0.7097 0.7097 2.4237 2.4237 2.4913 2.4913 2.4999 2.4999 3.8021 3.8021 3.8118 3.8118 3.8749 3.8749 5.7132 5.7132 5.8804 5.8804 5.8853 5.8853 6.3927 6.3927 6.4100 6.4100 7.2465 7.2465 7.3181 7.3181 k = 0.0000 0.0000 0.0333 ( 5153 PWs) bands (ev): -7.2516 -7.2516 -4.4178 -4.4178 -4.3860 -4.3860 -4.3857 -4.3857 -2.0757 -2.0757 -2.0587 -2.0587 0.7140 0.7140 2.4169 2.4169 2.4842 2.4842 2.4977 2.4977 3.7898 3.7898 3.8060 3.8060 3.8667 3.8667 5.7063 5.7063 5.8737 5.8737 5.8818 5.8818 6.4011 6.4011 6.4313 6.4313 7.1933 7.1933 7.3110 7.3110 k = 0.0000 0.0000 0.0499 ( 5165 PWs) bands (ev): -7.2460 -7.2460 -4.4425 -4.4425 -4.3853 -4.3853 -4.3849 -4.3849 -2.0728 -2.0728 -2.0327 -2.0327 0.7210 0.7210 2.4041 2.4041 2.4741 2.4741 2.4939 2.4939 3.7695 3.7695 3.7963 3.7963 3.8544 3.8544 5.6920 5.6920 5.8562 5.8562 5.8832 5.8832 6.4145 6.4145 6.4660 6.4660 7.1416 7.1416 7.3190 7.3190 k = 0.0000 0.0000 0.0665 ( 5145 PWs) bands (ev): -7.2381 -7.2381 -4.4760 -4.4760 -4.3843 -4.3843 -4.3838 -4.3838 -2.0687 -2.0687 -1.9973 -1.9973 0.7309 0.7309 2.3837 2.3837 2.4632 2.4632 2.4885 2.4885 3.7410 3.7410 3.7832 3.7832 3.8392 3.8392 5.6669 5.6669 5.8353 5.8353 5.8833 5.8833 6.4312 6.4312 6.5138 6.5138 7.1031 7.1031 7.3351 7.3351 k = 0.0000 0.0000 0.0832 ( 5137 PWs) bands (ev): -7.2280 -7.2280 -4.5176 -4.5176 -4.3830 -4.3830 -4.3824 -4.3824 -2.0636 -2.0636 -1.9534 -1.9534 0.7435 0.7435 2.3551 2.3551 2.4523 2.4523 2.4815 2.4815 3.7046 3.7046 3.7677 3.7677 3.8224 3.8224 5.6276 5.6276 5.8134 5.8134 5.8806 5.8806 6.4499 6.4499 6.5742 6.5742 7.0808 7.0808 7.3593 7.3593 k = 0.0000 0.0000 0.0998 ( 5149 PWs) bands (ev): -7.2156 -7.2156 -4.5662 -4.5662 -4.3814 -4.3814 -4.3808 -4.3808 -2.0573 -2.0573 -1.9022 -1.9022 0.7589 0.7589 2.3192 2.3192 2.4416 2.4416 2.4727 2.4727 3.6610 3.6610 3.7506 3.7506 3.8050 3.8050 5.5727 5.5727 5.7911 5.7911 5.8737 5.8737 6.4691 6.4691 6.6463 6.6463 7.0761 7.0761 7.3928 7.3928 k = 0.0000 0.0000 0.1164 ( 5141 PWs) bands (ev): -7.2010 -7.2010 -4.6209 -4.6209 -4.3796 -4.3796 -4.3789 -4.3789 -2.0500 -2.0500 -1.8446 -1.8446 0.7770 0.7770 2.2770 2.2770 2.4304 2.4304 2.4622 2.4622 3.6114 3.6114 3.7329 3.7329 3.7876 3.7876 5.5037 5.5037 5.7671 5.7671 5.8611 5.8611 6.4884 6.4884 6.7296 6.7296 7.0885 7.0885 7.4365 7.4365 k = 0.0000 0.0000 0.1330 ( 5145 PWs) bands (ev): -7.1841 -7.1841 -4.6808 -4.6808 -4.3776 -4.3776 -4.3767 -4.3767 -2.0418 -2.0418 -1.7817 -1.7817 0.7977 0.7977 2.2298 2.2298 2.4182 2.4182 2.4499 2.4499 3.5568 3.5568 3.7153 3.7153 3.7711 3.7711 5.4229 5.4229 5.7399 5.7399 5.8421 5.8421 6.5078 6.5078 6.8231 6.8231 7.1165 7.1165 7.4911 7.4911 k = 0.0000 0.0000 0.1497 ( 5145 PWs) bands (ev): -7.1650 -7.1650 -4.7450 -4.7450 -4.3754 -4.3754 -4.3744 -4.3744 -2.0326 -2.0326 -1.7145 -1.7145 0.8210 0.8210 2.1787 2.1787 2.4048 2.4048 2.4358 2.4358 3.4984 3.4984 3.6987 3.6987 3.7560 3.7560 5.3326 5.3326 5.7083 5.7083 5.8162 5.8162 6.5276 6.5276 6.9259 6.9259 7.1580 7.1580 7.5571 7.5571 k = 0.0000 0.0000 0.1663 ( 5165 PWs) bands (ev): -7.1438 -7.1438 -4.8126 -4.8126 -4.3730 -4.3730 -4.3719 -4.3719 -2.0226 -2.0226 -1.6440 -1.6440 0.8468 0.8468 2.1246 2.1246 2.3900 2.3900 2.4199 2.4199 3.4372 3.4372 3.6839 3.6839 3.7429 3.7429 5.2349 5.2349 5.6719 5.6719 5.7835 5.7835 6.5484 6.5484 7.0370 7.0370 7.2109 7.2109 7.6344 7.6344 k = 0.0000 0.0000 0.1829 ( 5173 PWs) bands (ev): -7.1203 -7.1203 -4.8830 -4.8830 -4.3704 -4.3704 -4.3692 -4.3692 -2.0118 -2.0118 -1.5709 -1.5709 0.8750 0.8750 2.0685 2.0685 2.3737 2.3737 2.4024 2.4024 3.3743 3.3743 3.6714 3.6714 3.7322 3.7322 5.1317 5.1317 5.6306 5.6306 5.7444 5.7444 6.5709 6.5709 7.1548 7.1548 7.2739 7.2739 7.7226 7.7226 k = 0.0000 0.0000 0.1996 ( 5177 PWs) bands (ev): -7.0946 -7.0946 -4.9557 -4.9557 -4.3676 -4.3676 -4.3664 -4.3664 -2.0004 -2.0004 -1.4962 -1.4962 0.9054 0.9054 2.0110 2.0110 2.3559 2.3559 2.3834 2.3834 3.3105 3.3105 3.6617 3.6617 3.7243 3.7243 5.0244 5.0244 5.5849 5.5849 5.6999 5.6999 6.5953 6.5953 7.2750 7.2750 7.3485 7.3485 7.8210 7.8210 k = 0.0000 0.0000 0.2162 ( 5169 PWs) bands (ev): -7.0667 -7.0667 -5.0299 -5.0299 -4.3648 -4.3648 -4.3634 -4.3634 -1.9884 -1.9884 -1.4204 -1.4204 0.9378 0.9378 1.9529 1.9529 2.3368 2.3368 2.3630 2.3630 3.2467 3.2467 3.6552 3.6552 3.7193 3.7193 4.9142 4.9142 5.5356 5.5356 5.6506 5.6506 6.6219 6.6219 7.3820 7.3820 7.4480 7.4480 7.9290 7.9290 k = 0.0000 0.0000 0.2328 ( 5169 PWs) bands (ev): -7.0367 -7.0367 -5.1054 -5.1054 -4.3619 -4.3619 -4.3604 -4.3604 -1.9759 -1.9759 -1.3444 -1.3444 0.9721 0.9721 1.8949 1.8949 2.3165 2.3165 2.3416 2.3416 3.1838 3.1838 3.6519 3.6519 3.7175 3.7175 4.8022 4.8022 5.4832 5.4832 5.5976 5.5976 6.6510 6.6510 7.4683 7.4683 7.5776 7.5776 8.0456 8.0456 k = 0.0000 0.0000 0.2495 ( 5177 PWs) bands (ev): -7.0045 -7.0045 -5.1816 -5.1816 -4.3590 -4.3590 -4.3574 -4.3574 -1.9632 -1.9632 -1.2688 -1.2688 1.0080 1.0080 1.8374 1.8374 2.2952 2.2952 2.3194 2.3194 3.1227 3.1227 3.6520 3.6520 3.7188 3.7188 4.6891 4.6891 5.4287 5.4287 5.5418 5.5418 6.6824 6.6824 7.5485 7.5485 7.7209 7.7209 8.1701 8.1701 k = 0.0000 0.0000 0.2661 ( 5169 PWs) bands (ev): -6.9702 -6.9702 -5.2583 -5.2583 -4.3560 -4.3560 -4.3544 -4.3544 -1.9502 -1.9502 -1.1941 -1.1941 1.0450 1.0450 1.7811 1.7811 2.2733 2.2733 2.2968 2.2968 3.0640 3.0640 3.6554 3.6554 3.7231 3.7231 4.5759 4.5759 5.3727 5.3727 5.4839 5.4839 6.7163 6.7163 7.6265 7.6265 7.8713 7.8713 8.3012 8.3012 k = 0.0000 0.0000 0.2827 ( 5162 PWs) bands (ev): -6.9338 -6.9338 -5.3351 -5.3351 -4.3531 -4.3531 -4.3514 -4.3514 -1.9371 -1.9371 -1.1210 -1.1210 1.0829 1.0829 1.7264 1.7264 2.2511 2.2511 2.2739 2.2739 3.0086 3.0086 3.6621 3.6621 3.7302 3.7302 4.4631 4.4631 5.3160 5.3160 5.4249 5.4249 6.7525 6.7525 7.7013 7.7013 8.0268 8.0268 8.4208 8.4208 k = 0.0000 0.0000 0.2993 ( 5162 PWs) bands (ev): -6.8954 -6.8954 -5.4117 -5.4117 -4.3502 -4.3502 -4.3484 -4.3484 -1.9242 -1.9242 -1.0501 -1.0501 1.1211 1.1211 1.6739 1.6739 2.2289 2.2289 2.2513 2.2513 2.9574 2.9574 3.6717 3.6717 3.7398 3.7398 4.3516 4.3516 5.2593 5.2593 5.3655 5.3655 6.7911 6.7911 7.7696 7.7696 8.1850 8.1850 8.4065 8.4065 k = 0.0000 0.0000 0.3160 ( 5162 PWs) bands (ev): -6.8548 -6.8548 -5.4880 -5.4880 -4.3474 -4.3474 -4.3455 -4.3455 -1.9114 -1.9114 -0.9819 -0.9819 1.1591 1.1591 1.6239 1.6239 2.2071 2.2071 2.2291 2.2291 2.9111 2.9111 3.6839 3.6839 3.7513 3.7513 4.2421 4.2421 5.2033 5.2033 5.3064 5.3064 6.8320 6.8320 7.8259 7.8259 8.3262 8.3262 8.4035 8.4035 k = 0.0000 0.0000 0.3326 ( 5162 PWs) bands (ev): -6.8123 -6.8123 -5.5636 -5.5636 -4.3447 -4.3447 -4.3428 -4.3428 -1.8991 -1.8991 -0.9170 -0.9170 1.1962 1.1962 1.5769 1.5769 2.1860 2.1860 2.2077 2.2077 2.8705 2.8705 3.6982 3.6982 3.7643 3.7643 4.1356 4.1356 5.1488 5.1488 5.2481 5.2481 6.8751 6.8751 7.8624 7.8624 8.3542 8.3542 8.5349 8.5349 k = 0.0000 0.0000 0.3492 ( 5162 PWs) bands (ev): -6.7678 -6.7678 -5.6385 -5.6385 -4.3422 -4.3422 -4.3402 -4.3402 -1.8873 -1.8873 -0.8559 -0.8559 1.2319 1.2319 1.5331 1.5331 2.1659 2.1659 2.1874 2.1874 2.8365 2.8365 3.7137 3.7137 3.7778 3.7778 4.0337 4.0337 5.0963 5.0963 5.1915 5.1915 6.9203 6.9203 7.8725 7.8725 8.3733 8.3733 8.7035 8.7035 k = 0.0000 0.0000 0.3659 ( 5154 PWs) bands (ev): -6.7214 -6.7214 -5.7124 -5.7124 -4.3399 -4.3399 -4.3378 -4.3378 -1.8762 -1.8762 -0.7993 -0.7993 1.2653 1.2653 1.4931 1.4931 2.1472 2.1472 2.1685 2.1685 2.8095 2.8095 3.7283 3.7283 3.7896 3.7896 3.9403 3.9403 5.0467 5.0467 5.1370 5.1370 6.9675 6.9675 7.8568 7.8568 8.4146 8.4146 8.8774 8.8774 k = 0.0000 0.0000 0.3825 ( 5154 PWs) bands (ev): -6.6732 -6.6732 -5.7851 -5.7851 -4.3377 -4.3377 -4.3357 -4.3357 -1.8660 -1.8660 -0.7476 -0.7476 1.2957 1.2957 1.4571 1.4571 2.1301 2.1301 2.1512 2.1512 2.7900 2.7900 3.7331 3.7331 3.7938 3.7938 3.8703 3.8703 5.0006 5.0006 5.0855 5.0855 7.0166 7.0166 7.8218 7.8218 8.4728 8.4728 9.0539 9.0539 k = 0.0000 0.0000 0.3991 ( 5146 PWs) bands (ev): -6.6233 -6.6233 -5.8564 -5.8564 -4.3358 -4.3358 -4.3337 -4.3337 -1.8567 -1.8567 -0.7014 -0.7014 1.3225 1.3225 1.4256 1.4256 2.1148 2.1148 2.1356 2.1356 2.7782 2.7782 3.6963 3.6963 3.7947 3.7947 3.8507 3.8507 4.9589 4.9589 5.0377 5.0377 7.0676 7.0676 7.7749 7.7749 8.5401 8.5401 9.2319 9.2319 k = 0.0000 0.0000 0.4158 ( 5146 PWs) bands (ev): -6.5718 -6.5718 -5.9261 -5.9261 -4.3342 -4.3342 -4.3320 -4.3320 -1.8487 -1.8487 -0.6613 -0.6613 1.3445 1.3445 1.3995 1.3995 2.1015 2.1015 2.1222 2.1222 2.7737 2.7737 3.6276 3.6276 3.8078 3.8078 3.8563 3.8563 4.9224 4.9224 4.9943 4.9943 7.1201 7.1201 7.7213 7.7213 8.6102 8.6102 9.4096 9.4096 k = 0.0000 0.0000 0.4324 ( 5146 PWs) bands (ev): -6.5192 -6.5192 -5.9937 -5.9937 -4.3328 -4.3328 -4.3306 -4.3306 -1.8419 -1.8419 -0.6277 -0.6277 1.3573 1.3573 1.3830 1.3830 2.0905 2.0905 2.1109 2.1109 2.7754 2.7754 3.5578 3.5578 3.8245 3.8245 3.8653 3.8653 4.8918 4.8918 4.9563 4.9563 7.1739 7.1739 7.6642 7.6642 8.6779 8.6779 9.5846 9.5846 k = 0.0000 0.0000 0.4490 ( 5138 PWs) bands (ev): -6.4660 -6.4660 -6.0585 -6.0585 -4.3317 -4.3317 -4.3295 -4.3295 -1.8365 -1.8365 -0.6010 -0.6010 1.3507 1.3507 1.3865 1.3865 2.0817 2.0817 2.1019 2.1019 2.7816 2.7816 3.4964 3.4964 3.8408 3.8408 3.8729 3.8729 4.8678 4.8678 4.9247 4.9247 7.2286 7.2286 7.6058 7.6058 8.7384 8.7384 9.7492 9.7492 k = 0.0000 0.0000 0.4657 ( 5138 PWs) bands (ev): -6.4140 -6.4140 -6.1189 -6.1189 -4.3309 -4.3309 -4.3287 -4.3287 -1.8326 -1.8326 -0.5816 -0.5816 1.3398 1.3398 1.3950 1.3950 2.0754 2.0754 2.0954 2.0954 2.7895 2.7895 3.4484 3.4484 3.8551 3.8551 3.8775 3.8775 4.8508 4.8508 4.9007 4.9007 7.2829 7.2829 7.5482 7.5482 8.7869 8.7869 9.7611 9.7611 k = 0.0000 0.0000 0.4823 ( 5130 PWs) bands (ev): -6.3685 -6.3685 -6.1695 -6.1695 -4.3304 -4.3304 -4.3282 -4.3282 -1.8302 -1.8302 -0.5699 -0.5699 1.3326 1.3326 1.4007 1.4007 2.0716 2.0716 2.0915 2.0915 2.7962 2.7962 3.4174 3.4174 3.8664 3.8664 3.8782 3.8782 4.8408 4.8408 4.8855 4.8855 7.3330 7.3330 7.4960 7.4960 8.8187 8.8187 9.7474 9.7474 k = 0.0000 0.0000 0.4989 ( 5110 PWs) bands (ev): -6.3469 -6.3469 -6.1927 -6.1927 -4.3303 -4.3303 -4.3280 -4.3280 -1.8294 -1.8294 -0.5660 -0.5660 1.3301 1.3301 1.4026 1.4026 2.0704 2.0704 2.0902 2.0902 2.7988 2.7988 3.4067 3.4067 3.8725 3.8725 3.8762 3.8762 4.8376 4.8376 4.8802 4.8802 7.3597 7.3597 7.4685 7.4685 8.8298 8.8298 9.7422 9.7422 k = 0.0000 0.0000 0.4989 ( 5110 PWs) bands (ev): -6.3469 -6.3469 -6.1927 -6.1927 -4.3303 -4.3303 -4.3280 -4.3280 -1.8294 -1.8294 -0.5660 -0.5660 1.3301 1.3301 1.4026 1.4026 2.0704 2.0704 2.0902 2.0902 2.7988 2.7988 3.4067 3.4067 3.8725 3.8725 3.8762 3.8762 4.8376 4.8376 4.8802 4.8802 7.3597 7.3597 7.4685 7.4685 8.8298 8.8298 9.7422 9.7422 k = 0.0000 0.0167 0.4989 ( 5110 PWs) bands (ev): -6.3460 -6.3459 -6.1918 -6.1918 -4.3323 -4.3323 -4.3300 -4.3298 -1.8278 -1.8266 -0.5670 -0.5652 1.3250 1.3311 1.3978 1.3992 2.0623 2.0799 2.0932 2.0937 2.7993 2.8090 3.3984 3.4039 3.8651 3.8739 3.8774 3.8834 4.8300 4.8416 4.8790 4.8797 7.3661 7.3678 7.4728 7.4791 8.8294 8.8362 9.7435 9.7452 k = 0.0000 0.0333 0.4989 ( 5140 PWs) bands (ev): -6.3432 -6.3430 -6.1891 -6.1891 -4.3387 -4.3387 -4.3353 -4.3349 -1.8218 -1.8195 -0.5682 -0.5646 1.3162 1.3276 1.3851 1.3876 2.0517 2.0806 2.1081 2.1123 2.8109 2.8294 3.3795 3.3901 3.8530 3.8783 3.8822 3.8919 4.8203 4.8379 4.8767 4.8807 7.3869 7.3902 7.4918 7.5043 8.8349 8.8486 9.7489 9.7524 k = 0.0000 0.0500 0.4989 ( 5148 PWs) bands (ev): -6.3384 -6.3382 -6.1846 -6.1845 -4.3499 -4.3498 -4.3435 -4.3430 -1.8115 -1.8081 -0.5695 -0.5643 1.3047 1.3196 1.3659 1.3683 2.0365 2.0732 2.1354 2.1457 2.8331 2.8592 3.3512 3.3660 3.8378 3.8807 3.8869 3.9061 4.8077 4.8245 4.8735 4.8883 7.4217 7.4264 7.5250 7.5434 8.8459 8.8667 9.7584 9.7637 k = 0.0000 0.0667 0.4989 ( 5148 PWs) bands (ev): -6.3318 -6.3315 -6.1782 -6.1781 -4.3656 -4.3654 -4.3546 -4.3540 -1.7971 -1.7924 -0.5709 -0.5641 1.2915 1.3055 1.3419 1.3432 2.0176 2.0610 2.1743 2.1896 2.8653 2.8974 3.3149 3.3329 3.8188 3.8721 3.8983 3.9244 4.7912 4.8047 4.8733 4.9004 7.4698 7.4759 7.5714 7.5954 8.8617 8.8899 9.7715 9.7788 k = 0.0000 0.0833 0.4989 ( 5156 PWs) bands (ev): -6.3232 -6.3228 -6.1701 -6.1700 -4.3855 -4.3852 -4.3687 -4.3680 -1.7786 -1.7728 -0.5723 -0.5640 1.2765 1.2805 1.3102 1.3236 1.9962 2.0449 2.2231 2.2422 2.9064 2.9428 3.2721 3.2923 3.7951 3.8557 3.9111 3.9446 4.7714 4.7822 4.8781 4.9159 7.5306 7.5377 7.6300 7.6591 8.8813 8.9173 9.7874 9.7973 k = 0.0000 0.1000 0.4989 ( 5156 PWs) bands (ev): -6.3128 -6.3123 -6.1602 -6.1601 -4.4093 -4.4090 -4.3857 -4.3850 -1.7561 -1.7493 -0.5737 -0.5641 1.2434 1.2545 1.2802 1.3101 1.9734 2.0260 2.2803 2.3024 2.9552 2.9940 3.2245 3.2457 3.7659 3.8313 3.9233 3.9646 4.7506 4.7600 4.8886 4.9345 7.6029 7.6109 7.6993 7.7332 8.9033 8.9477 9.7215 9.7912 k = 0.0000 0.1167 0.4989 ( 5156 PWs) bands (ev): -6.3004 -6.2999 -6.1485 -6.1484 -4.4369 -4.4365 -4.4055 -4.4048 -1.7300 -1.7220 -0.5751 -0.5641 1.1980 1.2152 1.2636 1.3004 1.9498 2.0054 2.3444 2.3690 3.0103 3.0487 3.1747 3.1946 3.7311 3.7989 3.9328 3.9820 4.7319 4.7411 4.9045 4.9560 7.6861 7.6945 7.7781 7.8162 8.9255 8.9790 9.6428 9.7116 k = 0.0000 0.1333 0.4989 ( 5158 PWs) bands (ev): -6.2862 -6.2856 -6.1351 -6.1350 -4.4680 -4.4674 -4.4281 -4.4273 -1.7003 -1.6913 -0.5762 -0.5642 1.1468 1.1662 1.2540 1.2935 1.9264 1.9839 2.4142 2.4410 3.0686 3.0881 3.1413 3.1416 3.6906 3.7592 3.9375 3.9942 4.7189 4.7285 4.9253 4.9803 7.7790 7.7877 7.8648 7.9069 8.9453 9.0086 9.5613 9.6292 k = 0.0000 0.1500 0.4989 ( 5162 PWs) bands (ev): -6.2702 -6.2695 -6.1200 -6.1198 -4.5022 -4.5015 -4.4533 -4.4523 -1.6672 -1.6573 -0.5771 -0.5642 1.0909 1.1118 1.2480 1.2893 1.9037 1.9623 2.4882 2.5175 3.0503 3.0757 3.1410 3.1860 3.6451 3.7129 3.9358 3.9992 4.7145 4.7245 4.9503 5.0071 7.8807 7.8893 7.9581 8.0036 8.9591 9.0327 9.4782 9.5451 k = 0.0000 0.1667 0.4989 ( 5158 PWs) bands (ev): -6.2523 -6.2516 -6.1032 -6.1030 -4.5393 -4.5386 -4.4808 -4.4799 -1.6311 -1.6201 -0.5777 -0.5641 1.0310 1.0531 1.2454 1.2880 1.8824 1.9415 2.5649 2.5976 2.9951 3.0189 3.2044 3.2491 3.5951 3.6610 3.9273 3.9962 4.7207 4.7307 4.9789 5.0360 7.9905 7.9985 8.0566 8.1049 8.9631 9.0464 9.3946 9.4603 k = 0.0000 0.1833 0.4989 ( 5154 PWs) bands (ev): -6.2326 -6.2318 -6.0848 -6.0846 -4.5791 -4.5782 -4.5107 -4.5097 -1.5920 -1.5801 -0.5779 -0.5637 0.9676 0.9908 1.2461 1.2897 1.8628 1.9220 2.6412 2.6802 2.9406 2.9591 3.2697 3.3131 3.5417 3.6047 3.9131 3.9863 4.7383 4.7474 5.0103 5.0666 8.1076 8.1139 8.1590 8.2092 8.9539 9.0450 9.3116 9.3762 k = 0.0000 0.2000 0.4989 ( 5164 PWs) bands (ev): -6.2111 -6.2102 -6.0647 -6.0645 -4.6211 -4.6201 -4.5427 -4.5416 -1.5501 -1.5373 -0.5778 -0.5631 0.9014 0.9255 1.2501 1.2946 1.8454 1.9042 2.7078 2.7625 2.8972 2.9008 3.3311 3.3740 3.4866 3.5450 3.8963 3.9725 4.7664 4.7741 5.0438 5.0986 8.2311 8.2329 8.2651 8.3142 8.9304 9.0258 9.2305 9.2943 k = 0.0000 0.2167 0.4989 ( 5158 PWs) bands (ev): -6.1878 -6.1869 -6.0432 -6.0429 -4.6652 -4.6641 -4.5766 -4.5755 -1.5057 -1.4919 -0.5771 -0.5623 0.8326 0.8574 1.2575 1.3026 1.8304 1.8884 2.7325 2.8100 2.8787 2.8971 3.3767 3.4272 3.4377 3.4829 3.8823 3.9603 4.8034 4.8092 5.0790 5.1316 8.3473 8.3605 8.3798 8.4172 8.8938 8.9904 9.1532 9.2170 k = 0.0000 0.2333 0.4989 ( 5154 PWs) bands (ev): -6.1628 -6.1618 -6.0201 -6.0199 -4.7111 -4.7099 -4.6121 -4.6110 -1.4588 -1.4442 -0.5760 -0.5612 0.7616 0.7871 1.2682 1.3138 1.8178 1.8748 2.7000 2.7626 2.9524 2.9553 3.3536 3.4193 3.4422 3.4673 3.8785 3.9567 4.8473 4.8511 5.1153 5.1653 8.4480 8.4950 8.5067 8.5132 8.8475 8.9436 9.0826 9.1482 k = 0.0000 0.2500 0.4989 ( 5150 PWs) bands (ev): -6.1361 -6.1350 -5.9957 -5.9954 -4.7584 -4.7572 -4.6492 -4.6481 -1.4096 -1.3942 -0.5745 -0.5597 0.6889 0.7149 1.2823 1.3283 1.8079 1.8635 2.6467 2.7025 3.0349 3.0391 3.2968 3.3549 3.4595 3.4884 3.8926 3.9685 4.8963 4.8983 5.1524 5.1993 8.5328 8.5933 8.6334 8.6377 8.7962 8.8926 9.0244 9.0954 k = 0.0000 0.2667 0.4989 ( 5158 PWs) bands (ev): -6.1077 -6.1066 -5.9699 -5.9696 -4.8071 -4.8058 -4.6876 -4.6865 -1.3583 -1.3421 -0.5725 -0.5580 0.6147 0.6412 1.2996 1.3458 1.8004 1.8545 2.5882 2.6415 3.1200 3.1256 3.2383 3.2907 3.4572 3.4884 3.9276 3.9988 4.9488 4.9492 5.1898 5.2333 8.5924 8.6415 8.7326 8.7461 8.7869 8.8640 8.9890 9.0710 k = 0.0000 0.2833 0.4989 ( 5152 PWs) bands (ev): -6.0778 -6.0766 -5.9429 -5.9426 -4.8568 -4.8554 -4.7270 -4.7259 -1.3050 -1.2881 -0.5701 -0.5560 0.5393 0.5661 1.3200 1.3665 1.7955 1.8477 2.5283 2.5808 3.1682 3.2050 3.2229 3.2285 3.4375 3.4705 3.9799 4.0454 5.0026 5.0034 5.2272 5.2670 8.6136 8.6399 8.6919 8.7382 8.9274 8.9444 8.9949 9.0850 k = 0.0000 0.3000 0.4989 ( 5152 PWs) bands (ev): -6.0462 -6.0450 -5.9148 -5.9145 -4.9072 -4.9058 -4.7672 -4.7661 -1.2498 -1.2322 -0.5673 -0.5538 0.4631 0.4901 1.3434 1.3901 1.7930 1.8430 2.4682 2.5208 3.1144 3.1645 3.2921 3.3015 3.4082 3.4405 4.0430 4.1030 5.0573 5.0589 5.2644 5.3002 8.5970 8.5979 8.6505 8.6843 8.9973 9.0735 9.1019 9.1278 k = 0.0000 0.3167 0.4989 ( 5154 PWs) bands (ev): -6.0131 -6.0119 -5.8858 -5.8854 -4.9583 -4.9568 -4.8079 -4.8069 -1.1929 -1.1745 -0.5642 -0.5514 0.3862 0.4134 1.3697 1.4165 1.7927 1.8401 2.4086 2.4616 3.0580 3.1044 3.3504 3.3705 3.4042 3.4081 4.1118 4.1666 5.1124 5.1143 5.3010 5.3325 8.5454 8.5587 8.6023 8.6264 9.0250 9.1611 9.2282 9.2369 k = 0.0000 0.3333 0.4989 ( 5170 PWs) bands (ev): -5.9787 -5.9773 -5.8559 -5.8556 -5.0096 -5.0081 -4.8488 -4.8478 -1.1342 -1.1152 -0.5609 -0.5490 0.3090 0.3362 1.3988 1.4457 1.7944 1.8390 2.3496 2.4033 3.0039 3.0468 3.3193 3.3573 3.4608 3.4748 4.1825 4.2325 5.1669 5.1686 5.3368 5.3637 8.4929 8.5122 8.5500 8.5698 9.0338 9.1794 9.3314 9.3466 k = 0.0000 0.3500 0.4989 ( 5168 PWs) bands (ev): -5.9428 -5.9414 -5.8256 -5.8252 -5.0611 -5.0596 -4.8895 -4.8885 -1.0740 -1.0544 -0.5574 -0.5464 0.2316 0.2588 1.4305 1.4775 1.7978 1.8391 2.2915 2.3459 2.9528 2.9923 3.2793 3.3156 3.5371 3.5501 4.2527 4.2980 5.2200 5.2209 5.3714 5.3935 8.4432 8.4646 8.4978 8.5161 9.0174 9.1602 9.3177 9.3419 k = 0.0000 0.3667 0.4989 ( 5172 PWs) bands (ev): -5.9058 -5.9043 -5.7950 -5.7946 -5.1125 -5.1109 -4.9297 -4.9288 -1.0123 -0.9922 -0.5538 -0.5440 0.1543 0.1814 1.4646 1.5117 1.8028 1.8403 2.2343 2.2895 2.9055 2.9415 3.2396 3.2738 3.6094 3.6214 4.3203 4.3610 5.2704 5.2707 5.4046 5.4217 8.3978 8.4194 8.4485 8.4664 8.9796 9.1113 9.2590 9.2792 k = 0.0000 0.3833 0.4989 ( 5172 PWs) bands (ev): -5.8676 -5.8662 -5.7646 -5.7642 -5.1635 -5.1619 -4.9688 -4.9679 -0.9492 -0.9286 -0.5503 -0.5416 0.0773 0.1043 1.5011 1.5482 1.8089 1.8422 2.1781 2.2340 2.8626 2.8949 3.2023 3.2338 3.6763 3.6871 4.3839 4.4200 5.3161 5.3182 5.4360 5.4480 8.3575 8.3785 8.4034 8.4211 8.9288 9.0462 9.1932 9.2107 k = 0.0000 0.4000 0.4989 ( 5178 PWs) bands (ev): -5.8287 -5.8272 -5.7348 -5.7345 -5.2138 -5.2122 -5.0062 -5.0054 -0.8850 -0.8640 -0.5468 -0.5395 0.0008 0.0276 1.5397 1.5868 1.8159 1.8443 2.1229 2.1794 2.8246 2.8530 3.1684 3.1967 3.7366 3.7463 4.4423 4.4736 5.3574 5.3614 5.4651 5.4721 8.3229 8.3430 8.3637 8.3808 8.8727 8.9753 9.1293 9.1446 k = 0.0000 0.4167 0.4989 ( 5180 PWs) bands (ev): -5.7892 -5.7877 -5.7065 -5.7061 -5.2630 -5.2614 -5.0413 -5.0405 -0.8197 -0.7985 -0.5436 -0.5377 -0.0748 -0.0484 1.5803 1.6273 1.8234 1.8463 2.0687 2.1256 2.7920 2.8163 3.1387 3.1633 3.7896 3.7979 4.4942 4.5206 5.3934 5.3993 5.4914 5.4939 8.2947 8.3135 8.3298 8.3457 8.8175 8.9051 9.0710 9.0841 k = 0.0000 0.4333 0.4989 ( 5184 PWs) bands (ev): -5.7498 -5.7484 -5.6803 -5.6800 -5.3104 -5.3088 -5.0729 -5.0722 -0.7537 -0.7325 -0.5405 -0.5363 -0.1492 -0.1233 1.6227 1.6693 1.8313 1.8477 2.0154 2.0728 2.7653 2.7851 3.1141 3.1344 3.8344 3.8413 4.5387 4.5600 5.4238 5.4309 5.5133 5.5142 8.2730 8.2901 8.3022 8.3160 8.7677 8.8399 9.0205 9.0315 k = 0.0000 0.4500 0.4989 ( 5192 PWs) bands (ev): -5.7116 -5.7103 -5.6577 -5.6574 -5.3548 -5.3534 -5.0998 -5.0993 -0.6875 -0.6669 -0.5376 -0.5353 -0.2215 -0.1964 1.6667 1.7123 1.8393 1.8481 1.9632 2.0212 2.7448 2.7598 3.0950 3.1106 3.8703 3.8756 4.5748 4.5910 5.4481 5.4552 5.5298 5.5327 8.2581 8.2727 8.2808 8.2917 8.7272 8.7830 8.9799 8.9884 k = 0.0000 0.4667 0.4989 ( 5186 PWs) bands (ev): -5.6768 -5.6756 -5.6398 -5.6396 -5.3940 -5.3928 -5.1207 -5.1204 -0.6227 -0.6043 -0.5349 -0.5346 -0.2895 -0.2662 1.7119 1.7550 1.8468 1.8480 1.9125 1.9711 2.7307 2.7408 3.0818 3.0925 3.8967 3.9002 4.6020 4.6129 5.4661 5.4719 5.5430 5.5461 8.2496 8.2609 8.2657 8.2728 8.6988 8.7371 8.9503 8.9562 k = 0.0000 0.4833 0.4989 ( 5204 PWs) bands (ev): -5.6500 -5.6492 -5.6282 -5.6281 -5.4231 -5.4224 -5.1340 -5.1338 -0.5637 -0.5543 -0.5351 -0.5290 -0.3461 -0.3283 1.7576 1.7927 1.8432 1.8598 1.8651 1.9241 2.7232 2.7283 3.0749 3.0803 3.9130 3.9148 4.6196 4.6251 5.4777 5.4810 5.5520 5.5539 8.2472 8.2542 8.2565 8.2591 8.6848 8.7044 8.9328 8.9358 k = 0.0000 0.5000 0.4989 ( 5216 PWs) bands (ev): -5.6391 -5.6391 -5.6241 -5.6241 -5.4343 -5.4343 -5.1386 -5.1386 -0.5392 -0.5392 -0.5245 -0.5245 -0.3653 -0.3653 1.7984 1.7984 1.8381 1.8381 1.8843 1.8843 2.7224 2.7224 3.0744 3.0744 3.9191 3.9191 4.6274 4.6274 5.4828 5.4828 5.5558 5.5558 8.2502 8.2502 8.2530 8.2530 8.6867 8.6867 8.9279 8.9279 k = 0.0000 0.5000 0.4989 ( 5216 PWs) bands (ev): -5.6391 -5.6391 -5.6241 -5.6241 -5.4343 -5.4343 -5.1386 -5.1386 -0.5392 -0.5392 -0.5245 -0.5245 -0.3653 -0.3653 1.7984 1.7984 1.8381 1.8381 1.8843 1.8843 2.7224 2.7224 3.0744 3.0744 3.9191 3.9191 4.6274 4.6274 5.4828 5.4828 5.5558 5.5558 8.2502 8.2502 8.2530 8.2530 8.6867 8.6867 8.9279 8.9279 k = 0.0167 0.5000 0.4989 ( 5200 PWs) bands (ev): -5.6387 -5.6386 -5.6237 -5.6237 -5.4345 -5.4345 -5.1375 -5.1375 -0.5447 -0.5436 -0.5300 -0.5289 -0.3710 -0.3710 1.8034 1.8034 1.8447 1.8453 1.8902 1.8907 2.6971 2.6972 3.1054 3.1055 3.9195 3.9196 4.6275 4.6275 5.4828 5.4835 5.5558 5.5565 8.2491 8.2494 8.2520 8.2523 8.6834 8.6835 8.9287 8.9287 k = 0.0333 0.5000 0.4989 ( 5196 PWs) bands (ev): -5.6374 -5.6373 -5.6224 -5.6224 -5.4352 -5.4352 -5.1345 -5.1345 -0.5599 -0.5578 -0.5452 -0.5432 -0.3880 -0.3880 1.8176 1.8176 1.8651 1.8661 1.9081 1.9092 2.6400 2.6400 3.1807 3.1809 3.9208 3.9209 4.6279 4.6279 5.4835 5.4848 5.5564 5.5580 8.2461 8.2467 8.2492 8.2497 8.6737 8.6738 8.9309 8.9311 k = 0.0500 0.5000 0.4989 ( 5188 PWs) bands (ev): -5.6352 -5.6351 -5.6203 -5.6202 -5.4362 -5.4362 -5.1295 -5.1295 -0.5842 -0.5813 -0.5696 -0.5666 -0.4154 -0.4154 1.8378 1.8378 1.8985 1.9000 1.9377 1.9395 2.5758 2.5758 3.2775 3.2778 3.9229 3.9232 4.6286 4.6286 5.4848 5.4869 5.5578 5.5601 8.2410 8.2418 8.2445 8.2453 8.6574 8.6576 8.9347 8.9349 k = 0.0667 0.5000 0.4989 ( 5176 PWs) bands (ev): -5.6321 -5.6320 -5.6174 -5.6172 -5.4376 -5.4376 -5.1226 -5.1226 -0.6169 -0.6131 -0.6022 -0.5984 -0.4523 -0.4522 1.8582 1.8582 1.9440 1.9461 1.9789 1.9813 2.5193 2.5193 3.3852 3.3855 3.9259 3.9263 4.6296 4.6296 5.4868 5.4896 5.5598 5.5629 8.2336 8.2346 8.2377 8.2387 8.6344 8.6346 8.9400 8.9403 k = 0.0833 0.5000 0.4989 ( 5164 PWs) bands (ev): -5.6283 -5.6281 -5.6136 -5.6134 -5.4393 -5.4393 -5.1140 -5.1140 -0.6567 -0.6522 -0.6420 -0.6375 -0.4972 -0.4972 1.8703 1.8704 2.0006 2.0033 2.0315 2.0346 2.4809 2.4809 3.4992 3.4997 3.9297 3.9303 4.6308 4.6308 5.4895 5.4930 5.5625 5.5663 8.2234 8.2247 8.2284 8.2296 8.6045 8.6048 8.9468 8.9471 k = 0.1000 0.5000 0.4989 ( 5168 PWs) bands (ev): -5.6236 -5.6234 -5.6091 -5.6089 -5.4411 -5.4411 -5.1037 -5.1037 -0.7025 -0.6975 -0.6879 -0.6827 -0.5490 -0.5490 1.8658 1.8659 2.0669 2.0703 2.0949 2.0987 2.4693 2.4693 3.6175 3.6181 3.9344 3.9352 4.6323 4.6323 5.4928 5.4970 5.5659 5.5704 8.2101 8.2116 8.2162 8.2177 8.5676 8.5679 8.9549 8.9554 k = 0.1167 0.5000 0.4989 ( 5156 PWs) bands (ev): -5.6182 -5.6179 -5.6038 -5.6036 -5.4431 -5.4431 -5.0920 -5.0920 -0.7532 -0.7478 -0.7386 -0.7330 -0.6062 -0.6062 1.8406 1.8407 2.1419 2.1459 2.1682 2.1726 2.4880 2.4881 3.7383 3.7395 3.9400 3.9413 4.6340 4.6341 5.4967 5.5016 5.5699 5.5751 8.1930 8.1949 8.2006 8.2024 8.5235 8.5239 8.9645 8.9650 k = 0.1333 0.5000 0.4989 ( 5156 PWs) bands (ev): -5.6120 -5.6117 -5.5979 -5.5976 -5.4450 -5.4450 -5.0789 -5.0789 -0.8077 -0.8019 -0.7931 -0.7871 -0.6675 -0.6675 1.7972 1.7972 2.2243 2.2288 2.2499 2.2548 2.5342 2.5343 3.8594 3.8624 3.9470 3.9502 4.6359 4.6360 5.5012 5.5067 5.5744 5.5804 8.1715 8.1737 8.1811 8.1833 8.4723 8.4727 8.9753 8.9759 k = 0.1500 0.5000 0.4989 ( 5144 PWs) bands (ev): -5.6052 -5.6049 -5.5913 -5.5910 -5.4470 -5.4470 -5.0647 -5.0647 -0.8649 -0.8589 -0.8503 -0.8441 -0.7319 -0.7318 1.7414 1.7415 2.3131 2.3180 2.3388 2.3440 2.6016 2.6017 3.9426 3.9483 3.9932 3.9992 4.6381 4.6383 5.5063 5.5124 5.5796 5.5863 8.1449 8.1476 8.1569 8.1596 8.4142 8.4145 8.9874 8.9880 k = 0.1667 0.5000 0.4989 ( 5148 PWs) bands (ev): -5.5978 -5.5974 -5.5842 -5.5838 -5.4488 -5.4488 -5.0494 -5.0494 -0.9239 -0.9177 -0.9093 -0.9030 -0.7983 -0.7982 1.6787 1.6787 2.4072 2.4123 2.4335 2.4390 2.6842 2.6844 3.9564 3.9583 4.1171 4.1193 4.6406 4.6409 5.5118 5.5186 5.5852 5.5927 8.1124 8.1156 8.1276 8.1309 8.3494 8.3497 9.0006 9.0013 k = 0.1833 0.5000 0.4989 ( 5140 PWs) bands (ev): -5.5898 -5.5894 -5.5765 -5.5761 -5.4506 -5.4506 -5.0333 -5.0333 -0.9839 -0.9776 -0.9694 -0.9629 -0.8658 -0.8657 1.6127 1.6127 2.5056 2.5108 2.5331 2.5387 2.7779 2.7781 3.9654 3.9665 4.2433 4.2449 4.6437 4.6440 5.5178 5.5253 5.5914 5.5995 8.0733 8.0771 8.0925 8.0964 8.2784 8.2786 9.0148 9.0157 k = 0.2000 0.5000 0.4989 ( 5144 PWs) bands (ev): -5.5814 -5.5810 -5.5684 -5.5680 -5.4521 -5.4521 -5.0164 -5.0164 -1.0442 -1.0379 -1.0297 -1.0232 -0.9336 -0.9335 1.5458 1.5458 2.6076 2.6127 2.6365 2.6421 2.8798 2.8799 3.9743 3.9750 4.3690 4.3705 4.6476 4.6483 5.5243 5.5324 5.5980 5.6068 8.0269 8.0313 8.0512 8.0559 8.2022 8.2022 9.0300 9.0310 k = 0.2167 0.5000 0.4989 ( 5148 PWs) bands (ev): -5.5726 -5.5722 -5.5599 -5.5595 -5.4535 -5.4535 -4.9990 -4.9990 -1.1041 -1.0979 -1.0896 -1.0832 -1.0011 -1.0010 1.4796 1.4796 2.7122 2.7172 2.7429 2.7483 2.9877 2.9879 3.9833 3.9839 4.4909 4.4928 4.6547 4.6559 5.5312 5.5398 5.6051 5.6145 7.9726 7.9776 8.0034 8.0090 8.1214 8.1218 9.0460 9.0471 k = 0.2333 0.5000 0.4989 ( 5144 PWs) bands (ev): -5.5635 -5.5630 -5.5512 -5.5507 -5.4547 -5.4547 -4.9812 -4.9812 -1.1631 -1.1569 -1.1487 -1.1423 -1.0677 -1.0676 1.4150 1.4151 2.8187 2.8235 2.8514 2.8567 3.1002 3.1005 3.9926 3.9931 4.5929 4.5960 4.6801 4.6824 5.5385 5.5476 5.6126 5.6225 7.9100 7.9152 7.9489 7.9555 8.0374 8.0385 9.0626 9.0638 k = 0.2500 0.5000 0.4989 ( 5140 PWs) bands (ev): -5.5542 -5.5537 -5.5423 -5.5418 -5.4557 -5.4557 -4.9632 -4.9632 -1.2206 -1.2146 -1.2063 -1.2000 -1.1329 -1.1327 1.3529 1.3529 2.9264 2.9308 2.9613 2.9663 3.2163 3.2165 4.0022 4.0026 4.6313 4.6333 4.7696 4.7708 5.5461 5.5557 5.6204 5.6309 7.8389 7.8442 7.8880 7.8958 7.9514 7.9536 9.0796 9.0810 k = 0.2667 0.5000 0.4989 ( 5144 PWs) bands (ev): -5.5448 -5.5442 -5.5333 -5.5328 -5.4566 -5.4566 -4.9451 -4.9451 -1.2763 -1.2704 -1.2620 -1.2559 -1.1960 -1.1959 1.2935 1.2935 3.0344 3.0385 3.0717 3.0764 3.3348 3.3351 4.0120 4.0123 4.6407 4.6420 4.8851 4.8857 5.5542 5.5641 5.6286 5.6395 7.7598 7.7648 7.8212 7.8303 7.8645 7.8684 9.0970 9.0985 k = 0.2833 0.5000 0.4989 ( 5148 PWs) bands (ev): -5.5353 -5.5348 -5.5243 -5.5238 -5.4572 -5.4572 -4.9271 -4.9271 -1.3297 -1.3241 -1.3155 -1.3096 -1.2568 -1.2566 1.2373 1.2373 3.1420 3.1457 3.1820 3.1863 3.4551 3.4554 4.0219 4.0222 4.6452 4.6462 5.0015 5.0018 5.5626 5.5728 5.6371 5.6483 7.6743 7.6787 7.7491 7.7596 7.7773 7.7832 9.1144 9.1160 k = 0.3000 0.5000 0.4989 ( 5160 PWs) bands (ev): -5.5260 -5.5254 -5.5155 -5.5149 -5.4577 -5.4577 -4.9093 -4.9093 -1.3805 -1.3751 -1.3664 -1.3607 -1.3148 -1.3146 1.1845 1.1846 3.2483 3.2517 3.2914 3.2952 3.5762 3.5765 4.0321 4.0323 4.6482 4.6491 5.1144 5.1146 5.5714 5.5818 5.6459 5.6573 7.5845 7.5884 7.6726 7.6847 7.6898 7.6979 9.1315 9.1334 k = 0.3167 0.5000 0.4989 ( 5156 PWs) bands (ev): -5.5168 -5.5162 -5.5068 -5.5062 -5.4580 -5.4580 -4.8921 -4.8921 -1.4284 -1.4233 -1.4144 -1.4089 -1.3697 -1.3694 1.1354 1.1355 3.3526 3.3555 3.3988 3.4022 3.6971 3.6975 4.0426 4.0427 4.6506 4.6514 5.2216 5.2216 5.5809 5.5913 5.6550 5.6664 7.4930 7.4965 7.5927 7.6020 7.6070 7.6126 9.1482 9.1503 k = 0.3333 0.5000 0.4989 ( 5148 PWs) bands (ev): -5.5080 -5.5074 -5.4985 -5.4979 -5.4582 -5.4582 -4.8755 -4.8755 -1.4731 -1.4683 -1.4591 -1.4539 -1.4210 -1.4207 1.0902 1.0902 3.4538 3.4563 3.5036 3.5065 3.8166 3.8171 4.0538 4.0539 4.6526 4.6533 5.3207 5.3208 5.5913 5.6016 5.6644 5.6756 7.4021 7.4054 7.5106 7.5147 7.5274 7.5280 9.1641 9.1665 k = 0.3500 0.5000 0.4989 ( 5144 PWs) bands (ev): -5.4995 -5.4990 -5.4906 -5.4900 -5.4583 -5.4583 -4.8597 -4.8597 -1.5143 -1.5098 -1.5004 -1.4955 -1.4685 -1.4681 1.0488 1.0489 3.5510 3.5530 3.6045 3.6070 3.9315 3.9320 4.0681 4.0681 4.6543 4.6551 5.4091 5.4094 5.6035 5.6133 5.6740 5.6850 7.3145 7.3177 7.4278 7.4285 7.4449 7.4475 9.1788 9.1816 k = 0.3667 0.5000 0.4989 ( 5144 PWs) bands (ev): -5.4916 -5.4910 -5.4832 -5.4827 -5.4583 -5.4583 -4.8450 -4.8450 -1.5519 -1.5477 -1.5380 -1.5333 -1.5118 -1.5113 1.0116 1.0116 3.6428 3.6445 3.7005 3.7025 4.0253 4.0257 4.1008 4.1009 4.6558 4.6566 5.4829 5.4836 5.6189 5.6279 5.6840 5.6945 7.2323 7.2357 7.3447 7.3457 7.3644 7.3688 9.1919 9.1952 k = 0.3833 0.5000 0.4989 ( 5148 PWs) bands (ev): -5.4843 -5.4838 -5.4765 -5.4760 -5.4583 -5.4582 -4.8315 -4.8315 -1.5856 -1.5818 -1.5716 -1.5672 -1.5507 -1.5501 0.9785 0.9785 3.7281 3.7293 3.7902 3.7918 4.0615 4.0617 4.1870 4.1875 4.6571 4.6579 5.5370 5.5388 5.6402 5.6476 5.6944 5.7043 7.1581 7.1618 7.2649 7.2664 7.2878 7.2930 9.2029 9.2069 k = 0.4000 0.5000 0.4989 ( 5144 PWs) bands (ev): -5.4777 -5.4773 -5.4705 -5.4700 -5.4582 -5.4581 -4.8194 -4.8194 -1.6151 -1.6119 -1.6011 -1.5971 -1.5849 -1.5842 0.9497 0.9497 3.8052 3.8062 3.8725 3.8737 4.0756 4.0757 4.2900 4.2907 4.6583 4.6592 5.5700 5.5729 5.6664 5.6719 5.7059 5.7148 7.0937 7.0981 7.1909 7.1915 7.2167 7.2217 9.2111 9.2163 k = 0.4167 0.5000 0.4989 ( 5148 PWs) bands (ev): -5.4720 -5.4716 -5.4652 -5.4649 -5.4580 -5.4579 -4.8088 -4.8088 -1.6405 -1.6377 -1.6264 -1.6227 -1.6142 -1.6133 0.9252 0.9252 3.8727 3.8734 3.9456 3.9465 4.0861 4.0861 4.3892 4.3901 4.6593 4.6604 5.5883 5.5916 5.6897 5.6934 5.7186 5.7260 7.0407 7.0463 7.1228 7.1244 7.1529 7.1568 9.2159 9.2227 k = 0.4333 0.5000 0.4989 ( 5148 PWs) bands (ev): -5.4671 -5.4668 -5.4610 -5.4609 -5.4577 -5.4574 -4.7999 -4.7999 -1.6615 -1.6593 -1.6472 -1.6440 -1.6382 -1.6372 0.9051 0.9051 3.9287 3.9291 4.0082 4.0088 4.0958 4.0959 4.4794 4.4805 4.6602 4.6615 5.5989 5.6016 5.7051 5.7078 5.7302 5.7359 6.9992 7.0067 7.0623 7.0676 7.0985 7.1006 9.2169 9.2259 k = 0.4500 0.5000 0.4989 ( 5152 PWs) bands (ev): -5.4633 -5.4631 -5.4588 -5.4584 -5.4566 -5.4560 -4.7928 -4.7928 -1.6780 -1.6763 -1.6636 -1.6608 -1.6569 -1.6559 0.8894 0.8894 3.9716 3.9719 4.0588 4.0592 4.1056 4.1057 4.5563 4.5580 4.6609 4.6627 5.6047 5.6067 5.7148 5.7176 5.7363 5.7413 6.9681 6.9787 7.0118 7.0221 7.0553 7.0554 9.2147 9.2247 k = 0.4667 0.5000 0.4989 ( 5156 PWs) bands (ev): -5.4606 -5.4605 -5.4581 -5.4578 -5.4544 -5.4540 -4.7877 -4.7877 -1.6898 -1.6887 -1.6753 -1.6733 -1.6700 -1.6692 0.8782 0.8782 4.0007 4.0009 4.0961 4.0962 4.1151 4.1152 4.6154 4.6181 4.6616 4.6645 5.6074 5.6085 5.7212 5.7248 5.7370 5.7419 6.9462 6.9605 6.9731 6.9884 7.0235 7.0246 9.2115 9.2182 k = 0.4833 0.5000 0.4989 ( 5164 PWs) bands (ev): -5.4592 -5.4591 -5.4576 -5.4574 -5.4529 -5.4527 -4.7846 -4.7846 -1.6968 -1.6963 -1.6822 -1.6812 -1.6776 -1.6772 0.8714 0.8714 4.0170 4.0171 4.1185 4.1187 4.1226 4.1229 4.6497 4.6542 4.6645 4.6690 5.6080 5.6086 5.7258 5.7296 5.7352 5.7397 6.9340 6.9452 6.9538 6.9659 7.0057 7.0067 9.2094 9.2126 k = 0.5000 0.5000 0.4989 ( 5160 PWs) bands (ev): -5.4588 -5.4588 -5.4572 -5.4572 -5.4523 -5.4523 -4.7836 -4.7836 -1.6990 -1.6990 -1.6841 -1.6841 -1.6800 -1.6800 0.8692 0.8692 4.0221 4.0221 4.1245 4.1245 4.1273 4.1273 4.6581 4.6581 4.6740 4.6740 5.6082 5.6082 5.7292 5.7292 5.7365 5.7365 6.9333 6.9333 6.9543 6.9543 7.0006 7.0006 9.2097 9.2097 k = 0.5000 0.5000 0.4989 ( 5160 PWs) bands (ev): -5.4588 -5.4588 -5.4572 -5.4572 -5.4523 -5.4523 -4.7836 -4.7836 -1.6990 -1.6990 -1.6841 -1.6841 -1.6800 -1.6800 0.8692 0.8692 4.0221 4.0221 4.1245 4.1245 4.1273 4.1273 4.6581 4.6581 4.6740 4.6740 5.6082 5.6082 5.7292 5.7292 5.7365 5.7365 6.9333 6.9333 6.9543 6.9543 7.0006 7.0006 9.2097 9.2097 k = 0.4881 0.4881 0.4989 ( 5164 PWs) bands (ev): -5.4600 -5.4598 -5.4569 -5.4567 -5.4529 -5.4527 -4.7846 -4.7846 -1.6969 -1.6964 -1.6826 -1.6817 -1.6770 -1.6765 0.8715 0.8715 4.0169 4.0170 4.1183 4.1190 4.1222 4.1226 4.6525 4.6563 4.6618 4.6665 5.6077 5.6084 5.7255 5.7283 5.7340 5.7428 6.9345 6.9451 6.9534 6.9664 7.0058 7.0070 9.2095 9.2126 k = 0.4762 0.4762 0.4989 ( 5150 PWs) bands (ev): -5.4648 -5.4645 -5.4555 -5.4553 -5.4528 -5.4528 -4.7877 -4.7877 -1.6908 -1.6901 -1.6785 -1.6772 -1.6648 -1.6636 0.8784 0.8784 4.0005 4.0011 4.0953 4.0964 4.1126 4.1136 4.6322 4.6370 4.6402 4.6514 5.6037 5.6062 5.7150 5.7178 5.7393 5.7579 6.9501 6.9615 6.9655 6.9913 7.0235 7.0267 9.2118 9.2181 k = 0.4643 0.4643 0.4989 ( 5150 PWs) bands (ev): -5.4729 -5.4727 -5.4578 -5.4577 -5.4480 -5.4478 -4.7926 -4.7926 -1.6838 -1.6837 -1.6696 -1.6685 -1.6426 -1.6411 0.8898 0.8899 3.9709 3.9726 4.0572 4.0582 4.0981 4.1001 4.5918 4.5990 4.6215 4.6367 5.5897 5.5959 5.6993 5.7016 5.7527 5.7786 6.9763 6.9804 6.9891 7.0299 7.0556 7.0629 9.2162 9.2255 k = 0.4524 0.4524 0.4989 ( 5150 PWs) bands (ev): -5.4842 -5.4840 -5.4620 -5.4618 -5.4406 -5.4403 -4.7990 -4.7990 -1.6784 -1.6776 -1.6543 -1.6534 -1.6111 -1.6093 0.9059 0.9060 3.9247 3.9286 4.0057 4.0065 4.0797 4.0830 4.5478 4.5554 4.5970 4.6164 5.5623 5.5729 5.6821 5.6840 5.7696 5.8001 6.9971 7.0150 7.0242 7.0804 7.1026 7.1165 9.2216 9.2344 k = 0.4405 0.4405 0.4989 ( 5142 PWs) bands (ev): -5.4985 -5.4984 -5.4678 -5.4674 -5.4310 -5.4305 -4.8063 -4.8063 -1.6731 -1.6716 -1.6338 -1.6330 -1.5708 -1.5688 0.9266 0.9267 3.8578 3.8655 3.9446 3.9461 4.0581 4.0629 4.5057 4.5123 4.5673 4.5908 5.5220 5.5361 5.6639 5.6668 5.7851 5.8180 7.0235 7.0449 7.0806 7.1407 7.1640 7.1852 9.2266 9.2424 k = 0.4286 0.4286 0.4989 ( 5138 PWs) bands (ev): -5.5156 -5.5155 -5.4753 -5.4748 -5.4192 -5.4187 -4.8140 -4.8140 -1.6671 -1.6650 -1.6088 -1.6081 -1.5223 -1.5200 0.9518 0.9520 3.7693 3.7815 3.8781 3.8809 4.0336 4.0399 4.4676 4.4727 4.5331 4.5606 5.4716 5.4877 5.6440 5.6489 5.7955 5.8290 7.0558 7.0800 7.1478 7.2098 7.2381 7.2659 9.2285 9.2492 k = 0.4167 0.4167 0.4989 ( 5142 PWs) bands (ev): -5.5353 -5.5353 -5.4847 -5.4841 -5.4053 -5.4047 -4.8216 -4.8216 -1.6604 -1.6577 -1.5799 -1.5792 -1.4660 -1.4634 0.9816 0.9819 3.6634 3.6800 3.8068 3.8112 4.0062 4.0139 4.4337 4.4370 4.4954 4.5264 5.4135 5.4308 5.6211 5.6290 5.7991 5.8316 7.0940 7.1205 7.2237 7.2862 7.3230 7.3559 9.2254 9.2566 k = 0.4048 0.4048 0.4989 ( 5144 PWs) bands (ev): -5.5575 -5.5575 -5.4964 -5.4956 -5.3893 -5.3886 -4.8283 -4.8283 -1.6528 -1.6496 -1.5474 -1.5467 -1.4024 -1.3995 1.0159 1.0164 3.5454 3.5659 3.7305 3.7364 3.9758 3.9849 4.4024 4.4043 4.4553 4.4894 5.3498 5.3676 5.5946 5.6058 5.7952 5.8258 7.1378 7.1664 7.3062 7.3687 7.4166 7.4526 9.2176 9.2518 k = 0.3929 0.3929 0.4989 ( 5144 PWs) bands (ev): -5.5819 -5.5819 -5.5103 -5.5095 -5.3713 -5.3705 -4.8337 -4.8337 -1.6446 -1.6409 -1.5115 -1.5109 -1.3321 -1.3287 1.0548 1.0555 3.4194 3.4433 3.6492 3.6567 3.9422 3.9527 4.3712 4.3732 4.4152 4.4508 5.2819 5.2999 5.5642 5.5789 5.7843 5.8120 7.1867 7.2171 7.3938 7.4563 7.5164 7.5537 9.2063 9.2432 k = 0.3810 0.3810 0.4989 ( 5148 PWs) bands (ev): -5.6083 -5.6082 -5.5267 -5.5259 -5.3512 -5.3503 -4.8373 -4.8372 -1.6358 -1.6315 -1.4726 -1.4722 -1.2555 -1.2518 1.0981 1.0991 3.2884 3.3153 3.5635 3.5728 3.9056 3.9174 4.3360 4.3415 4.3787 4.4123 5.2108 5.2289 5.5300 5.5482 5.7668 5.7914 7.2398 7.2718 7.4853 7.5477 7.6202 7.6571 9.1927 9.2320 k = 0.3690 0.3690 0.4989 ( 5146 PWs) bands (ev): -5.6363 -5.6362 -5.5455 -5.5447 -5.3292 -5.3282 -4.8386 -4.8385 -1.6264 -1.6216 -1.4312 -1.4309 -1.1733 -1.1690 1.1459 1.1473 3.1548 3.1842 3.4743 3.4853 3.8657 3.8788 4.2942 4.3073 4.3484 4.3760 5.1375 5.1557 5.4921 5.5136 5.7437 5.7650 7.2964 7.3298 7.5796 7.6419 7.7258 7.7611 9.1784 9.2196 k = 0.3571 0.3571 0.4989 ( 5144 PWs) bands (ev): -5.6658 -5.6657 -5.5667 -5.5659 -5.3051 -5.3041 -4.8375 -4.8373 -1.6167 -1.6113 -1.3875 -1.3875 -1.0858 -1.0810 1.1981 1.1998 3.0202 3.0519 3.3824 3.3952 3.8227 3.8370 4.2476 4.2689 4.3224 4.3432 5.0627 5.0810 5.4507 5.4756 5.7157 5.7339 7.3554 7.3900 7.6757 7.7380 7.8317 7.8643 9.1645 9.2072 k = 0.3452 0.3452 0.4989 ( 5148 PWs) bands (ev): -5.6966 -5.6964 -5.5901 -5.5893 -5.2792 -5.2781 -4.8337 -4.8334 -1.6068 -1.6009 -1.3424 -1.3420 -0.9936 -0.9882 1.2546 1.2568 2.8858 2.9195 3.2887 3.3033 3.7765 3.7920 4.1988 4.2266 4.2984 4.3141 4.9870 5.0055 5.4063 5.4343 5.6837 5.6988 7.4158 7.4513 7.7727 7.8351 7.9366 7.9657 9.1521 9.1958 k = 0.3333 0.3333 0.4989 ( 5152 PWs) bands (ev): -5.7283 -5.7281 -5.6155 -5.6148 -5.2514 -5.2502 -4.8272 -4.8269 -1.5969 -1.5904 -1.2958 -1.2950 -0.8971 -0.8912 1.3152 1.3180 2.7527 2.7883 3.1940 3.2104 3.7273 3.7440 4.1488 4.1816 4.2753 4.2876 4.9109 4.9295 5.3591 5.3902 5.6485 5.6608 7.4766 7.5127 7.8696 7.9319 8.0396 8.0646 9.1421 9.1863 k = 0.3214 0.3214 0.4989 ( 5156 PWs) bands (ev): -5.7608 -5.7605 -5.6426 -5.6419 -5.2218 -5.2206 -4.8181 -4.8177 -1.5872 -1.5801 -1.2482 -1.2469 -0.7969 -0.7903 1.3798 1.3833 2.6219 2.6591 3.0991 3.1173 3.6751 3.6930 4.0984 4.1350 4.2526 4.2625 4.8349 4.8536 5.3097 5.3438 5.6107 5.6204 7.5368 7.5732 7.9654 8.0275 8.1401 8.1607 9.1353 9.1795 k = 0.3095 0.3095 0.4989 ( 5148 PWs) bands (ev): -5.7938 -5.7934 -5.6711 -5.6704 -5.1905 -5.1892 -4.8065 -4.8060 -1.5779 -1.5702 -1.1999 -1.1981 -0.6934 -0.6861 1.4482 1.4525 2.4941 2.5328 3.0048 3.0248 3.6200 3.6391 4.0479 4.0877 4.2302 4.2384 4.7593 4.7782 5.2585 5.2955 5.5709 5.5783 7.5953 7.6317 8.0587 8.1203 8.2378 8.2537 9.1322 9.1759 k = 0.2976 0.2976 0.4989 ( 5144 PWs) bands (ev): -5.8271 -5.8267 -5.7006 -5.7000 -5.1575 -5.1562 -4.7925 -4.7920 -1.5693 -1.5610 -1.1514 -1.1490 -0.5871 -0.5790 1.5201 1.5254 2.3701 2.4101 2.9120 2.9335 3.5621 3.5825 3.9977 4.0402 4.2080 4.2149 4.6845 4.7034 5.2060 5.2459 5.5296 5.5350 7.6511 7.6872 8.1482 8.2089 8.3327 8.3435 9.1334 9.1761 k = 0.2857 0.2857 0.4989 ( 5144 PWs) bands (ev): -5.8605 -5.8600 -5.7309 -5.7304 -5.1229 -5.1216 -4.7764 -4.7758 -1.5615 -1.5526 -1.1030 -1.0998 -0.4785 -0.4696 1.5952 1.6017 2.2504 2.2916 2.8214 2.8444 3.5016 3.5232 3.9477 3.9927 4.1859 4.1917 4.6108 4.6297 5.1528 5.1956 5.4875 5.4911 7.7034 7.7387 8.2319 8.2913 8.4246 8.4303 9.1393 9.1804 k = 0.2738 0.2738 0.4989 ( 5140 PWs) bands (ev): -5.8939 -5.8933 -5.7615 -5.7611 -5.0869 -5.0855 -4.7584 -4.7577 -1.5549 -1.5455 -1.0550 -1.0511 -0.3679 -0.3582 1.6729 1.6808 2.1358 2.1780 2.7341 2.7582 3.4387 3.4614 3.8981 3.9454 4.1639 4.1688 4.5387 4.5574 5.0994 5.1451 5.4449 5.4470 7.7513 7.7853 8.3081 8.3654 8.5137 8.5139 9.1502 9.1890 k = 0.2619 0.2619 0.4989 ( 5140 PWs) bands (ev): -5.9269 -5.9263 -5.7923 -5.7920 -5.0494 -5.0481 -4.7387 -4.7379 -1.5498 -1.5398 -1.0079 -1.0031 -0.2560 -0.2454 1.7523 1.7618 2.0272 2.0701 2.6510 2.6758 3.3736 3.3974 3.8487 3.8982 4.1422 4.1461 4.4684 4.4869 5.0464 5.0951 5.4022 5.4030 7.7940 7.8264 8.3744 8.4289 8.5947 8.6000 9.1665 9.2023 k = 0.2500 0.2500 0.4989 ( 5136 PWs) bands (ev): -5.9596 -5.9589 -5.8230 -5.8227 -5.0108 -5.0094 -4.7175 -4.7166 -1.5464 -1.5358 -0.9619 -0.9562 -0.1433 -0.1317 1.8313 1.8405 1.9287 1.9694 2.5738 2.5984 3.3063 3.3312 3.7994 3.8511 4.1207 4.1236 4.4005 4.4185 4.9943 5.0461 5.3595 5.3598 7.8309 7.8613 8.4286 8.4796 8.6728 8.6838 9.1883 9.2205 k = 0.2381 0.2381 0.4989 ( 5136 PWs) bands (ev): -5.9916 -5.9909 -5.8533 -5.8531 -4.9709 -4.9696 -4.6950 -4.6941 -1.5449 -1.5339 -0.9174 -0.9107 -0.0301 -0.0176 1.8194 1.8619 1.9223 1.9367 2.5045 2.5276 3.2373 3.2632 3.7498 3.8037 4.0996 4.1012 4.3355 4.3530 4.9439 4.9989 5.3168 5.3181 7.8614 7.8896 8.4688 8.5156 8.7483 8.7651 9.2158 9.2437 k = 0.2262 0.2262 0.4989 ( 5136 PWs) bands (ev): -6.0229 -6.0222 -5.8830 -5.8829 -4.9301 -4.9288 -4.6715 -4.6705 -1.5458 -1.5343 -0.8747 -0.8672 0.0827 0.0963 1.7326 1.7787 1.9911 2.0152 2.4472 2.4662 3.1666 3.1936 3.6997 3.7557 4.0789 4.0789 4.2739 4.2910 4.8955 4.9540 5.2752 5.2773 7.8853 7.9109 8.4936 8.5361 8.8215 8.8443 9.2492 9.2720 k = 0.2143 0.2143 0.4989 ( 5144 PWs) bands (ev): -6.0533 -6.0526 -5.9120 -5.9119 -4.8885 -4.8872 -4.6472 -4.6462 -1.5491 -1.5373 -0.8343 -0.8258 0.1948 0.2094 1.6508 1.6975 2.0526 2.0877 2.4098 2.4202 3.0946 3.1226 3.6487 3.7066 4.0565 4.0587 4.2165 4.2333 4.8500 4.9120 5.2349 5.2376 7.9021 7.9251 8.5022 8.5405 8.8925 8.9215 9.2884 9.3055 k = 0.2024 0.2024 0.4989 ( 5160 PWs) bands (ev): -6.0827 -6.0819 -5.9401 -5.9400 -4.8463 -4.8449 -4.6224 -4.6213 -1.5551 -1.5431 -0.7963 -0.7868 0.3054 0.3209 1.5763 1.6235 2.0889 2.1390 2.4031 2.4054 3.0216 3.0506 3.5962 3.6560 4.0339 4.0391 4.1639 4.1809 4.8078 4.8735 5.1960 5.1993 7.9118 7.9322 8.4945 8.5293 8.9614 8.9967 9.3335 9.3441 k = 0.1905 0.1905 0.4989 ( 5160 PWs) bands (ev): -6.1110 -6.1102 -5.9671 -5.9671 -4.8036 -4.8023 -4.5971 -4.5960 -1.5638 -1.5517 -0.7611 -0.7508 0.4139 0.4304 1.5098 1.5571 2.0927 2.1534 2.4299 2.4410 2.9480 2.9780 3.5420 3.6033 4.0110 4.0200 4.1168 4.1346 4.7695 4.8391 5.1588 5.1626 7.9142 7.9321 8.4710 8.5029 9.0285 9.0696 9.3842 9.3852 k = 0.1786 0.1786 0.4989 ( 5172 PWs) bands (ev): -6.1380 -6.1373 -5.9930 -5.9930 -4.7608 -4.7595 -4.5718 -4.5706 -1.5754 -1.5632 -0.7288 -0.7177 0.5196 0.5369 1.4516 1.4989 2.0751 2.1389 2.4922 2.5053 2.8740 2.9052 3.4858 3.5484 3.9877 4.0016 4.0756 4.0948 4.7359 4.8094 5.1234 5.1277 7.9094 7.9250 8.4322 8.4622 9.0940 9.1390 9.3660 9.4384 k = 0.1667 0.1667 0.4989 ( 5172 PWs) bands (ev): -6.1637 -6.1630 -6.0176 -6.0176 -4.7179 -4.7167 -4.5466 -4.5454 -1.5896 -1.5776 -0.6997 -0.6880 0.6218 0.6398 1.4017 1.4487 2.0502 2.1146 2.5696 2.5834 2.8002 2.8336 3.4276 3.4911 3.9645 3.9838 4.0406 4.0616 4.7074 4.7848 5.0899 5.0946 7.8972 7.9108 8.3792 8.4082 9.1574 9.1985 9.3309 9.4013 k = 0.1548 0.1548 0.4989 ( 5178 PWs) bands (ev): -6.1880 -6.1873 -6.0409 -6.0408 -4.6755 -4.6743 -4.5217 -4.5205 -1.6065 -1.5947 -0.6740 -0.6617 0.7198 0.7383 1.3602 1.4068 2.0260 2.0905 2.6468 2.6648 2.7292 2.7682 3.3675 3.4318 3.9422 3.9668 4.0118 4.0342 4.6847 4.7658 5.0585 5.0635 7.8778 7.8897 8.3136 8.3421 9.2163 9.2182 9.3320 9.3574 k = 0.1429 0.1429 0.4989 ( 5166 PWs) bands (ev): -6.2108 -6.2101 -6.0627 -6.0626 -4.6337 -4.6326 -4.4973 -4.4961 -1.6256 -1.6142 -0.6515 -0.6390 0.8128 0.8317 1.3269 1.3729 2.0058 2.0704 2.6496 2.6630 2.7572 2.7658 3.3061 3.3709 3.9219 3.9505 3.9888 4.0113 4.6684 4.7527 5.0292 5.0345 7.8512 7.8618 8.2371 8.2660 9.1859 9.2486 9.3363 9.3833 k = 0.1310 0.1310 0.4989 ( 5162 PWs) bands (ev): -6.2320 -6.2313 -6.0829 -6.0828 -4.5929 -4.5919 -4.4738 -4.4726 -1.6467 -1.6357 -0.6324 -0.6198 0.9002 0.9192 1.3017 1.3467 1.9912 2.0557 2.5791 2.6023 2.8401 2.8407 3.2439 3.3094 3.9041 3.9352 3.9708 3.9918 4.6591 4.7458 5.0020 5.0077 7.8176 7.8272 8.1524 8.1818 9.1392 9.2173 9.3772 9.4487 k = 0.1190 0.1190 0.4989 ( 5160 PWs) bands (ev): -6.2515 -6.2509 -6.1016 -6.1015 -4.5535 -4.5526 -4.4513 -4.4502 -1.6692 -1.6589 -0.6165 -0.6040 0.9814 1.0003 1.2841 1.3278 1.9826 2.0468 2.5092 2.5343 2.9207 2.9218 3.1817 3.2486 3.8892 3.9212 3.9567 3.9749 4.6569 4.7451 4.9771 4.9832 7.7775 7.7864 8.0622 8.0922 9.0901 9.1652 9.4392 9.5175 k = 0.1071 0.1071 0.4989 ( 5156 PWs) bands (ev): -6.2694 -6.2688 -6.1187 -6.1186 -4.5159 -4.5150 -4.4301 -4.4291 -1.6925 -1.6829 -0.6035 -0.5914 1.0560 1.0744 1.2736 1.3158 1.9800 2.0433 2.4414 2.4668 2.9959 2.9989 3.1205 3.1920 3.8772 3.9087 3.9456 3.9599 4.6622 4.7504 4.9545 4.9609 7.7314 7.7397 7.9695 8.0000 9.0421 9.1106 9.5058 9.5879 k = 0.0952 0.0952 0.4989 ( 5144 PWs) bands (ev): -6.2855 -6.2849 -6.1340 -6.1339 -4.4805 -4.4797 -4.4104 -4.4094 -1.7160 -1.7072 -0.5933 -0.5818 1.1235 1.1412 1.2697 1.3099 1.9827 2.0446 2.3766 2.4015 3.0475 3.0591 3.0751 3.1547 3.8680 3.8977 3.9366 3.9464 4.6745 4.7610 4.9343 4.9411 7.6806 7.6883 7.8774 7.9081 8.9969 9.0577 9.5746 9.6593 k = 0.0833 0.0833 0.4989 ( 5148 PWs) bands (ev): -6.2998 -6.2993 -6.1477 -6.1476 -4.4477 -4.4471 -4.3924 -4.3915 -1.7390 -1.7312 -0.5854 -0.5748 1.1835 1.1998 1.2719 1.3096 1.9900 2.0495 2.3155 2.3392 3.0042 3.0348 3.1425 3.1784 3.8615 3.8883 3.9289 3.9340 4.6930 4.7759 4.9165 4.9237 7.6263 7.6334 7.7891 7.8193 8.9559 9.0085 9.6448 9.7314 k = 0.0714 0.0714 0.4989 ( 5156 PWs) bands (ev): -6.3122 -6.3118 -6.1595 -6.1594 -4.4181 -4.4176 -4.3763 -4.3755 -1.7607 -1.7539 -0.5795 -0.5699 1.2353 1.2482 1.2813 1.3141 2.0008 2.0569 2.2591 2.2809 2.9520 2.9893 3.2053 3.2314 3.8574 3.8804 3.9217 3.9226 4.7164 4.7938 4.9012 4.9088 7.5705 7.5770 7.7076 7.7364 8.9199 8.9643 9.7157 9.8032 k = 0.0595 0.0595 0.4989 ( 5156 PWs) bands (ev): -6.3228 -6.3224 -6.1696 -6.1696 -4.3921 -4.3917 -4.3624 -4.3616 -1.7805 -1.7747 -0.5752 -0.5669 1.2767 1.2772 1.3065 1.3241 2.0138 2.0654 2.2085 2.2277 2.9051 2.9415 3.2612 3.2834 3.8556 3.8743 3.9120 3.9147 4.7428 4.8126 4.8886 4.8966 7.5156 7.5214 7.6353 7.6617 8.8896 8.9260 9.7866 9.7927 k = 0.0476 0.0476 0.4989 ( 5144 PWs) bands (ev): -6.3315 -6.3312 -6.1779 -6.1779 -4.3701 -4.3698 -4.3507 -4.3500 -1.7976 -1.7930 -0.5721 -0.5653 1.2917 1.3050 1.3394 1.3419 2.0279 2.0736 2.1651 2.1806 2.8651 2.8975 3.3093 3.3283 3.8561 3.8699 3.9021 3.9074 4.7699 4.8298 4.8793 4.8873 7.4645 7.4697 7.5745 7.5972 8.8654 8.8939 9.7738 9.7811 k = 0.0357 0.0357 0.4989 ( 5140 PWs) bands (ev): -6.3383 -6.3380 -6.1844 -6.1843 -4.3526 -4.3523 -4.3413 -4.3409 -1.8116 -1.8080 -0.5699 -0.5647 1.3046 1.3196 1.3649 1.3671 2.0415 2.0801 2.1304 2.1409 2.8333 2.8597 3.3488 3.3640 3.8586 3.8676 3.8931 3.8998 4.7949 4.8416 4.8749 4.8811 7.4207 7.4249 7.5265 7.5445 8.8472 8.8683 9.7593 9.7646 k = 0.0238 0.0238 0.4989 ( 5142 PWs) bands (ev): -6.3431 -6.3430 -6.1890 -6.1890 -4.3399 -4.3397 -4.3345 -4.3341 -1.8217 -1.8194 -0.5683 -0.5647 1.3160 1.3276 1.3847 1.3872 2.0534 2.0836 2.1061 2.1103 2.8111 2.8298 3.3787 3.3895 3.8630 3.8672 3.8850 3.8919 4.8152 4.8449 4.8765 4.8784 7.3871 7.3902 7.4924 7.5049 8.8353 8.8492 9.7492 9.7527 k = 0.0119 0.0119 0.4989 ( 5110 PWs) bands (ev): -6.3460 -6.3459 -6.1918 -6.1918 -4.3324 -4.3324 -4.3300 -4.3298 -1.8277 -1.8265 -0.5670 -0.5652 1.3249 1.3311 1.3977 1.3991 2.0624 2.0803 2.0932 2.0933 2.7994 2.8091 3.3982 3.4038 3.8689 3.8689 3.8781 3.8839 4.8292 4.8426 4.8788 4.8796 7.3663 7.3679 7.4729 7.4793 8.8295 8.8363 9.7435 9.7452 k = 0.0000 0.0000 0.4989 ( 5110 PWs) bands (ev): -6.3469 -6.3469 -6.1927 -6.1927 -4.3303 -4.3303 -4.3280 -4.3280 -1.8294 -1.8294 -0.5660 -0.5660 1.3301 1.3301 1.4026 1.4026 2.0704 2.0704 2.0902 2.0902 2.7988 2.7988 3.4067 3.4067 3.8725 3.8725 3.8762 3.8762 4.8376 4.8376 4.8802 4.8802 7.3597 7.3597 7.4685 7.4685 8.8298 8.8298 9.7422 9.7422 k = 0.0000 0.5000-0.0000 ( 5110 PWs) bands (ev): -6.3332 -6.3332 -6.1998 -6.1998 -4.3349 -4.3349 -4.3326 -4.3326 -1.8263 -1.8263 -0.5673 -0.5673 1.3245 1.3245 1.4023 1.4023 2.0653 2.0653 2.0862 2.0862 2.8112 2.8112 3.4160 3.4160 3.8653 3.8653 3.8686 3.8686 4.8211 4.8211 4.8664 4.8664 7.3508 7.3508 7.4559 7.4559 8.8475 8.8475 9.7580 9.7580 k = 0.0000 0.5000 0.0166 ( 5118 PWs) bands (ev): -6.3323 -6.3322 -6.1989 -6.1989 -4.3368 -4.3368 -4.3347 -4.3344 -1.8247 -1.8235 -0.5682 -0.5664 1.3195 1.3256 1.3973 1.3989 2.0566 2.0730 2.0907 2.0910 2.8117 2.8209 3.4073 3.4132 3.8581 3.8660 3.8702 3.8762 4.8135 4.8279 4.8627 4.8662 7.3571 7.3588 7.4602 7.4665 8.8471 8.8538 9.7592 9.7610 k = 0.0000 0.5000 0.0333 ( 5134 PWs) bands (ev): -6.3295 -6.3293 -6.1962 -6.1962 -4.3430 -4.3429 -4.3402 -4.3398 -1.8188 -1.8165 -0.5693 -0.5658 1.3110 1.3225 1.3844 1.3871 2.0457 2.0731 2.1060 2.1109 2.8226 2.8404 3.3878 3.3990 3.8459 3.8708 3.8761 3.8843 4.8054 4.8294 4.8597 4.8622 7.3778 7.3810 7.4790 7.4916 8.8526 8.8661 9.7644 9.7680 k = 0.0000 0.5000 0.0499 ( 5132 PWs) bands (ev): -6.3248 -6.3245 -6.1917 -6.1917 -4.3539 -4.3539 -4.3484 -4.3479 -1.8086 -1.8052 -0.5705 -0.5653 1.2999 1.3151 1.3645 1.3674 2.0311 2.0666 2.1335 2.1439 2.8437 2.8689 3.3587 3.3743 3.8310 3.8753 3.8799 3.8988 4.7956 4.8187 4.8573 4.8657 7.4123 7.4170 7.5121 7.5305 8.8634 8.8839 9.7733 9.7789 k = 0.0000 0.5000 0.0665 ( 5144 PWs) bands (ev): -6.3181 -6.3179 -6.1854 -6.1853 -4.3694 -4.3692 -4.3595 -4.3590 -1.7943 -1.7897 -0.5717 -0.5649 1.2872 1.3020 1.3406 1.3408 2.0133 2.0557 2.1721 2.1872 2.8745 2.9056 3.3216 3.3404 3.8123 3.8669 3.8919 3.9176 4.7822 4.7996 4.8555 4.8785 7.4602 7.4661 7.5583 7.5823 8.8790 8.9067 9.7852 9.7932 k = 0.0000 0.5000 0.0832 ( 5140 PWs) bands (ev): -6.3096 -6.3093 -6.1773 -6.1772 -4.3891 -4.3888 -4.3737 -4.3730 -1.7760 -1.7702 -0.5729 -0.5646 1.2729 1.2781 1.3083 1.3201 1.9932 2.0410 2.2204 2.2392 2.9141 2.9495 3.2780 3.2990 3.7889 3.8508 3.9054 3.9386 4.7647 4.7776 4.8599 4.8952 7.5205 7.5274 7.6166 7.6459 8.8983 8.9337 9.7937 9.8093 k = 0.0000 0.5000 0.0998 ( 5152 PWs) bands (ev): -6.2992 -6.2988 -6.1675 -6.1674 -4.4127 -4.4123 -4.3907 -4.3900 -1.7537 -1.7469 -0.5740 -0.5643 1.2412 1.2519 1.2774 1.3065 1.9715 2.0235 2.2771 2.2988 2.9613 2.9992 3.2296 3.2515 3.7601 3.8265 3.9183 3.9594 4.7454 4.7559 4.8708 4.9152 7.5924 7.6002 7.6858 7.7197 8.9199 8.9636 9.7380 9.8012 k = 0.0000 0.5000 0.1164 ( 5142 PWs) bands (ev): -6.2870 -6.2865 -6.1559 -6.1558 -4.4400 -4.4395 -4.4106 -4.4098 -1.7278 -1.7199 -0.5750 -0.5641 1.1956 1.2127 1.2606 1.2971 1.9490 2.0041 2.3407 2.3648 3.0148 3.0525 3.1789 3.1996 3.7255 3.7941 3.9286 3.9776 4.7280 4.7377 4.8878 4.9382 7.6750 7.6833 7.7643 7.8026 8.9417 8.9945 9.6601 9.7271 k = 0.0000 0.5000 0.1330 ( 5150 PWs) bands (ev): -6.2729 -6.2723 -6.1426 -6.1424 -4.4707 -4.4702 -4.4332 -4.4324 -1.6983 -1.6894 -0.5757 -0.5638 1.1440 1.1633 1.2512 1.2906 1.9266 1.9837 2.4099 2.4362 3.0717 3.0909 3.1443 3.1458 3.6852 3.7543 3.9341 3.9906 4.7161 4.7259 4.9099 4.9639 7.7674 7.7759 7.8508 7.8931 8.9611 9.0237 9.5786 9.6452 k = 0.0000 0.5000 0.1497 ( 5156 PWs) bands (ev): -6.2569 -6.2562 -6.1276 -6.1274 -4.5046 -4.5040 -4.4584 -4.4575 -1.6656 -1.6556 -0.5762 -0.5634 1.0877 1.1085 1.2456 1.2867 1.9047 1.9631 2.4835 2.5123 3.0530 3.0791 3.1427 3.1872 3.6399 3.7079 3.9332 3.9965 4.7128 4.7229 4.9363 4.9921 7.8686 7.8770 7.9440 7.9897 8.9745 9.0474 9.4950 9.5610 k = 0.0000 0.5000 0.1663 ( 5156 PWs) bands (ev): -6.2391 -6.2384 -6.1109 -6.1107 -4.5414 -4.5406 -4.4860 -4.4850 -1.6297 -1.6187 -0.5764 -0.5628 1.0275 1.0495 1.2433 1.2857 1.8841 1.9431 2.5598 2.5919 2.9973 3.0217 3.2047 3.2489 3.5901 3.6560 3.9254 3.9943 4.7202 4.7302 4.9662 5.0223 7.9778 7.9856 8.0425 8.0911 8.9780 9.0607 9.4108 9.4758 k = 0.0000 0.5000 0.1829 ( 5152 PWs) bands (ev): -6.2195 -6.2187 -6.0926 -6.0924 -4.5807 -4.5799 -4.5158 -4.5148 -1.5909 -1.5790 -0.5762 -0.5620 0.9639 0.9869 1.2442 1.2877 1.8652 1.9243 2.6360 2.6742 2.9421 2.9613 3.2687 3.3116 3.5370 3.5998 3.9120 3.9852 4.7389 4.7481 4.9988 5.0541 8.0942 8.1004 8.1450 8.1955 8.9683 9.0588 9.3268 9.3908 k = 0.0000 0.5000 0.1996 ( 5152 PWs) bands (ev): -6.1981 -6.1972 -6.0727 -6.0725 -4.6224 -4.6214 -4.5478 -4.5468 -1.5493 -1.5365 -0.5755 -0.5610 0.8974 0.9213 1.2484 1.2928 1.8483 1.9070 2.7033 2.7565 2.8973 2.9022 3.3287 3.3712 3.4822 3.5402 3.8960 3.9723 4.7682 4.7760 5.0334 5.0872 8.2172 8.2190 8.2514 8.3011 8.9441 9.0390 9.2444 9.3076 k = 0.0000 0.5000 0.2162 ( 5154 PWs) bands (ev): -6.1750 -6.1740 -6.0513 -6.0511 -4.6661 -4.6650 -4.5817 -4.5806 -1.5052 -1.4915 -0.5745 -0.5597 0.8284 0.8530 1.2560 1.3010 1.8336 1.8917 2.7307 2.8091 2.8742 2.8938 3.3728 3.4233 3.4339 3.4783 3.8828 3.9610 4.8063 4.8123 5.0695 5.1211 8.3341 8.3459 8.3658 8.4052 8.9068 9.0028 9.1653 9.2284 k = 0.0000 0.5000 0.2328 ( 5154 PWs) bands (ev): -6.1501 -6.1491 -6.0285 -6.0282 -4.7115 -4.7104 -4.6172 -4.6161 -1.4586 -1.4440 -0.5729 -0.5581 0.7572 0.7826 1.2668 1.3124 1.8214 1.8785 2.6998 2.7635 2.9453 2.9498 3.3496 3.4149 3.4381 3.4625 3.8798 3.9581 4.8513 4.8555 5.1066 5.1554 8.4369 8.4797 8.4919 8.5035 8.8596 8.9550 9.0920 9.1566 k = 0.0000 0.5000 0.2495 ( 5154 PWs) bands (ev): -6.1235 -6.1225 -6.0042 -6.0040 -4.7585 -4.7573 -4.6542 -4.6531 -1.4098 -1.3944 -0.5709 -0.5562 0.6844 0.7102 1.2809 1.3269 1.8117 1.8675 2.6467 2.7033 3.0288 3.0313 3.2938 3.3509 3.4547 3.4831 3.8942 3.9703 4.9014 4.9038 5.1443 5.1900 8.5255 8.5879 8.6175 8.6226 8.8072 8.9026 9.0292 9.0988 k = 0.0000 0.5000 0.2661 ( 5156 PWs) bands (ev): -6.0953 -6.0942 -5.9787 -5.9784 -4.8068 -4.8055 -4.6925 -4.6914 -1.3588 -1.3426 -0.5685 -0.5540 0.6101 0.6364 1.2983 1.3445 1.8045 1.8587 2.5881 2.6420 3.1134 3.1164 3.2372 3.2874 3.4525 3.4832 3.9290 4.0005 4.9548 4.9558 5.1822 5.2243 8.5916 8.6435 8.7342 8.7370 8.7783 8.8666 8.9864 9.0667 k = 0.0000 0.5000 0.2827 ( 5166 PWs) bands (ev): -6.0655 -6.0643 -5.9519 -5.9516 -4.8561 -4.8547 -4.7318 -4.7307 -1.3058 -1.2889 -0.5656 -0.5516 0.5347 0.5613 1.3187 1.3652 1.7998 1.8521 2.5279 2.5809 3.1584 3.1948 3.2228 3.2292 3.4333 3.4658 3.9807 4.0467 5.0102 5.0103 5.2199 5.2583 8.6207 8.6495 8.6993 8.7435 8.9109 8.9316 8.9829 9.0725 k = 0.0000 0.5000 0.2993 ( 5158 PWs) bands (ev): -6.0341 -6.0328 -5.9241 -5.9238 -4.9062 -4.9047 -4.7718 -4.7708 -1.2509 -1.2333 -0.5624 -0.5489 0.4585 0.4853 1.3421 1.3888 1.7974 1.8475 2.4676 2.5206 3.1093 3.1599 3.2877 3.2973 3.4046 3.4364 4.0433 4.1038 5.0660 5.0664 5.2573 5.2915 8.6088 8.6092 8.6602 8.6912 8.9802 9.0558 9.0856 9.1106 k = 0.0000 0.5000 0.3160 ( 5162 PWs) bands (ev): -6.0012 -5.9999 -5.8954 -5.8950 -4.9568 -4.9553 -4.8123 -4.8113 -1.1943 -1.1760 -0.5590 -0.5462 0.3816 0.4086 1.3683 1.4152 1.7971 1.8447 2.4077 2.4611 3.0541 3.1008 3.3468 3.3661 3.4003 3.4044 4.1116 4.1669 5.1219 5.1223 5.2941 5.3237 8.5554 8.5722 8.6131 8.6332 9.0063 9.1421 9.2104 9.2203 k = 0.0000 0.5000 0.3326 ( 5170 PWs) bands (ev): -5.9668 -5.9655 -5.8659 -5.8655 -5.0079 -5.0063 -4.8530 -4.8520 -1.1359 -1.1170 -0.5553 -0.5433 0.3045 0.3315 1.3973 1.4444 1.7989 1.8436 2.3485 2.4025 3.0007 3.0438 3.3167 3.3544 3.4565 3.4705 4.1820 4.2325 5.1769 5.1772 5.3301 5.3547 8.5020 8.5254 8.5605 8.5760 9.0162 9.1616 9.3190 9.3314 k = 0.0000 0.5000 0.3492 ( 5176 PWs) bands (ev): -5.9311 -5.9297 -5.8359 -5.8355 -5.0591 -5.0575 -4.8934 -4.8924 -1.0760 -1.0565 -0.5514 -0.5404 0.2272 0.2542 1.4289 1.4761 1.8024 1.8438 2.2902 2.3449 2.9502 2.9898 3.2772 3.3133 3.5331 3.5461 4.2520 4.2977 5.2292 5.2310 5.3650 5.3842 8.4515 8.4767 8.5075 8.5216 9.0023 9.1452 9.3111 9.3347 k = 0.0000 0.5000 0.3659 ( 5184 PWs) bands (ev): -5.8941 -5.8927 -5.8058 -5.8054 -5.1102 -5.1086 -4.9332 -4.9323 -1.0146 -0.9946 -0.5476 -0.5376 0.1500 0.1769 1.4630 1.5103 1.8073 1.8450 2.2328 2.2882 2.9034 2.9395 3.2380 3.2720 3.6060 3.6178 4.3195 4.3606 5.2784 5.2821 5.3986 5.4120 8.4051 8.4301 8.4570 8.4710 8.9672 9.0993 9.2540 9.2740 k = 0.0000 0.5000 0.3825 ( 5186 PWs) bands (ev): -5.8561 -5.8546 -5.7758 -5.7754 -5.1610 -5.1594 -4.9719 -4.9711 -0.9519 -0.9314 -0.5437 -0.5350 0.0732 0.0999 1.4994 1.5467 1.8134 1.8468 2.1764 2.2325 2.8609 2.8933 3.2011 3.2324 3.6734 3.6841 4.3831 4.4196 5.3233 5.3298 5.4306 5.4380 8.3638 8.3876 8.4106 8.4249 8.9189 9.0368 9.1892 9.2064 k = 0.0000 0.5000 0.3991 ( 5178 PWs) bands (ev): -5.8171 -5.8156 -5.7466 -5.7462 -5.2112 -5.2095 -5.0089 -5.0081 -0.8880 -0.8671 -0.5400 -0.5327 -0.0031 0.0234 1.5379 1.5853 1.8203 1.8489 2.1210 2.1776 2.8234 2.8518 3.1675 3.1956 3.7344 3.7439 4.4416 4.4732 5.3634 5.3727 5.4607 5.4622 8.3282 8.3504 8.3695 8.3837 8.8652 8.9680 9.1261 9.1411 k = 0.0000 0.5000 0.4158 ( 5182 PWs) bands (ev): -5.7776 -5.7761 -5.7188 -5.7184 -5.2603 -5.2587 -5.0434 -5.0427 -0.8231 -0.8020 -0.5366 -0.5306 -0.0785 -0.0523 1.5784 1.6257 1.8278 1.8509 2.0666 2.1237 2.7912 2.8154 3.1381 3.1626 3.7880 3.7961 4.4936 4.5203 5.3979 5.4097 5.4847 5.4882 8.2989 8.3192 8.3343 8.3477 8.8120 8.8996 9.0685 9.0814 k = 0.0000 0.5000 0.4324 ( 5186 PWs) bands (ev): -5.7380 -5.7365 -5.6932 -5.6929 -5.3078 -5.3062 -5.0745 -5.0738 -0.7575 -0.7364 -0.5334 -0.5291 -0.1525 -0.1268 1.6208 1.6678 1.8355 1.8522 2.0131 2.0708 2.7648 2.7845 3.1137 3.1339 3.8333 3.8400 4.5382 4.5598 5.4266 5.4395 5.5055 5.5123 8.2761 8.2941 8.3053 8.3171 8.7641 8.8361 9.0189 9.0296 k = 0.0000 0.5000 0.4490 ( 5180 PWs) bands (ev): -5.6994 -5.6980 -5.6711 -5.6709 -5.3526 -5.3511 -5.1008 -5.1004 -0.6919 -0.6714 -0.5304 -0.5280 -0.2243 -0.1995 1.6647 1.7109 1.8434 1.8524 1.9608 2.0190 2.7445 2.7595 3.0948 3.1104 3.8697 3.8748 4.5745 4.5909 5.4493 5.4613 5.5242 5.5319 8.2600 8.2752 8.2828 8.2921 8.7250 8.7806 8.9790 8.9872 k = 0.0000 0.5000 0.4657 ( 5184 PWs) bands (ev): -5.6640 -5.6627 -5.6537 -5.6536 -5.3924 -5.3912 -5.1212 -5.1209 -0.6278 -0.6093 -0.5276 -0.5275 -0.2915 -0.2686 1.7100 1.7541 1.8510 1.8516 1.9100 1.9691 2.7305 2.7407 3.0817 3.0923 3.8964 3.8999 4.6018 4.6128 5.4663 5.4753 5.5398 5.5462 8.2505 8.2622 8.2667 8.2726 8.6979 8.7359 8.9499 8.9556 k = 0.0000 0.5000 0.4823 ( 5216 PWs) bands (ev): -5.6432 -5.6430 -5.6355 -5.6348 -5.4226 -5.4218 -5.1342 -5.1340 -0.5699 -0.5583 -0.5276 -0.5243 -0.3468 -0.3296 1.7560 1.7932 1.8465 1.8585 1.8660 1.9224 2.7231 2.7282 3.0749 3.0802 3.9130 3.9147 4.6196 4.6251 5.4774 5.4822 5.5508 5.5543 8.2474 8.2548 8.2569 8.2587 8.6847 8.7040 8.9327 8.9356 k = 0.0000 0.5000 0.4989 ( 5216 PWs) bands (ev): -5.6391 -5.6391 -5.6241 -5.6241 -5.4343 -5.4343 -5.1386 -5.1386 -0.5392 -0.5392 -0.5245 -0.5245 -0.3653 -0.3653 1.7984 1.7984 1.8381 1.8381 1.8843 1.8843 2.7224 2.7224 3.0744 3.0744 3.9191 3.9191 4.6274 4.6274 5.4828 5.4828 5.5558 5.5558 8.2502 8.2502 8.2530 8.2530 8.6867 8.6867 8.9279 8.9279 k = 0.5000 0.5000-0.0000 ( 5216 PWs) bands (ev): -5.6332 -5.6332 -5.6298 -5.6298 -5.4229 -5.4229 -5.1432 -5.1432 -0.5449 -0.5449 -0.5324 -0.5324 -0.3758 -0.3758 1.7906 1.7906 1.8390 1.8390 1.8821 1.8821 2.7159 2.7159 3.0543 3.0543 3.9248 3.9248 4.6422 4.6422 5.5040 5.5040 5.5757 5.5757 8.2630 8.2630 8.2658 8.2658 8.6951 8.6951 8.9367 8.9367 k = 0.5000 0.5000 0.0166 ( 5216 PWs) bands (ev): -5.6327 -5.6327 -5.6294 -5.6294 -5.4232 -5.4232 -5.1422 -5.1422 -0.5498 -0.5498 -0.5373 -0.5373 -0.3815 -0.3815 1.7956 1.7956 1.8459 1.8459 1.8883 1.8883 2.6897 2.6897 3.0862 3.0862 3.9252 3.9252 4.6423 4.6423 5.5044 5.5044 5.5760 5.5760 8.2620 8.2620 8.2649 8.2649 8.6917 8.6917 8.9374 8.9374 k = 0.5000 0.5000 0.0333 ( 5184 PWs) bands (ev): -5.6314 -5.6314 -5.6281 -5.6281 -5.4240 -5.4240 -5.1390 -5.1390 -0.5644 -0.5644 -0.5519 -0.5519 -0.3984 -0.3984 1.8097 1.8097 1.8663 1.8663 1.9069 1.9069 2.6311 2.6311 3.1627 3.1627 3.9265 3.9265 4.6427 4.6427 5.5053 5.5053 5.5770 5.5770 8.2591 8.2591 8.2623 8.2623 8.6817 8.6817 8.9397 8.9397 k = 0.5000 0.5000 0.0499 ( 5168 PWs) bands (ev): -5.6293 -5.6293 -5.6260 -5.6260 -5.4252 -5.4252 -5.1338 -5.1338 -0.5880 -0.5880 -0.5755 -0.5755 -0.4258 -0.4258 1.8297 1.8297 1.8997 1.8997 1.9373 1.9373 2.5657 2.5657 3.2603 3.2603 3.9287 3.9287 4.6434 4.6434 5.5070 5.5070 5.5787 5.5787 8.2541 8.2541 8.2577 8.2577 8.6650 8.6650 8.9435 8.9435 k = 0.5000 0.5000 0.0665 ( 5168 PWs) bands (ev): -5.6263 -5.6263 -5.6230 -5.6230 -5.4269 -5.4269 -5.1267 -5.1267 -0.6198 -0.6198 -0.6074 -0.6074 -0.4626 -0.4626 1.8503 1.8503 1.9452 1.9452 1.9792 1.9792 2.5080 2.5080 3.3683 3.3683 3.9317 3.9317 4.6443 4.6443 5.5093 5.5093 5.5811 5.5811 8.2467 8.2467 8.2509 8.2509 8.6413 8.6413 8.9488 8.9488 k = 0.5000 0.5000 0.0832 ( 5176 PWs) bands (ev): -5.6225 -5.6225 -5.6192 -5.6192 -5.4289 -5.4289 -5.1178 -5.1178 -0.6588 -0.6588 -0.6464 -0.6464 -0.5074 -0.5074 1.8631 1.8631 2.0018 2.0018 2.0321 2.0321 2.4685 2.4685 3.4825 3.4825 3.9355 3.9355 4.6454 4.6454 5.5122 5.5122 5.5841 5.5841 8.2366 8.2366 8.2417 8.2417 8.6105 8.6105 8.9556 8.9556 k = 0.5000 0.5000 0.0998 ( 5160 PWs) bands (ev): -5.6180 -5.6180 -5.6147 -5.6147 -5.4310 -5.4310 -5.1073 -5.1073 -0.7039 -0.7039 -0.6915 -0.6915 -0.5591 -0.5591 1.8595 1.8595 2.0681 2.0681 2.0957 2.0957 2.4557 2.4557 3.6008 3.6008 3.9402 3.9402 4.6468 4.6468 5.5157 5.5157 5.5877 5.5877 8.2233 8.2233 8.2295 8.2295 8.5726 8.5726 8.9637 8.9637 k = 0.5000 0.5000 0.1164 ( 5160 PWs) bands (ev): -5.6127 -5.6127 -5.6094 -5.6094 -5.4333 -5.4333 -5.0953 -5.0953 -0.7538 -0.7538 -0.7415 -0.7415 -0.6161 -0.6161 1.8352 1.8352 2.1430 2.1430 2.1690 2.1690 2.4737 2.4737 3.7220 3.7220 3.9458 3.9458 4.6484 4.6484 5.5197 5.5197 5.5920 5.5920 8.2062 8.2062 8.2140 8.2140 8.5274 8.5274 8.9732 8.9732 k = 0.5000 0.5000 0.1330 ( 5148 PWs) bands (ev): -5.6067 -5.6067 -5.6035 -5.6035 -5.4357 -5.4357 -5.0819 -5.0819 -0.8076 -0.8076 -0.7953 -0.7953 -0.6774 -0.6774 1.7925 1.7925 2.2253 2.2253 2.2505 2.2505 2.5194 2.5194 3.8444 3.8444 3.9531 3.9531 4.6503 4.6503 5.5244 5.5244 5.5968 5.5968 8.1847 8.1847 8.1946 8.1946 8.4749 8.4749 8.9840 8.9840 k = 0.5000 0.5000 0.1497 ( 5156 PWs) bands (ev): -5.6000 -5.6000 -5.5969 -5.5969 -5.4380 -5.4380 -5.0674 -5.0674 -0.8641 -0.8641 -0.8518 -0.8518 -0.7416 -0.7416 1.7372 1.7372 2.3139 2.3139 2.3392 2.3392 2.5866 2.5866 3.9468 3.9468 3.9826 3.9826 4.6523 4.6523 5.5295 5.5295 5.6021 5.6021 8.1581 8.1581 8.1705 8.1705 8.4155 8.4155 8.9961 8.9961 k = 0.5000 0.5000 0.1663 ( 5148 PWs) bands (ev): -5.5928 -5.5928 -5.5897 -5.5897 -5.4402 -5.4402 -5.0518 -5.0518 -0.9224 -0.9224 -0.9103 -0.9103 -0.8078 -0.8078 1.6748 1.6748 2.4077 2.4077 2.4337 2.4337 2.6692 2.6692 3.9624 3.9624 4.1005 4.1005 4.6547 4.6547 5.5351 5.5351 5.6079 5.6079 8.1256 8.1256 8.1414 8.1414 8.3494 8.3494 9.0092 9.0092 k = 0.5000 0.5000 0.1829 ( 5156 PWs) bands (ev): -5.5851 -5.5851 -5.5820 -5.5820 -5.4423 -5.4423 -5.0354 -5.0354 -0.9818 -0.9818 -0.9698 -0.9698 -0.8751 -0.8751 1.6091 1.6091 2.5058 2.5058 2.5330 2.5330 2.7629 2.7629 3.9711 3.9711 4.2262 4.2262 4.6575 4.6575 5.5411 5.5411 5.6142 5.6142 8.0864 8.0864 8.1065 8.1065 8.2772 8.2772 9.0234 9.0234 k = 0.5000 0.5000 0.1996 ( 5148 PWs) bands (ev): -5.5769 -5.5769 -5.5739 -5.5739 -5.4441 -5.4441 -5.0183 -5.0183 -1.0415 -1.0415 -1.0295 -1.0295 -0.9428 -0.9428 1.5425 1.5425 2.6075 2.6075 2.6361 2.6361 2.8647 2.8647 3.9797 3.9797 4.3519 4.3519 4.6612 4.6612 5.5475 5.5475 5.6210 5.6210 8.0396 8.0396 8.0654 8.0654 8.2000 8.2000 9.0385 9.0385 k = 0.5000 0.5000 0.2162 ( 5148 PWs) bands (ev): -5.5684 -5.5684 -5.5654 -5.5654 -5.4458 -5.4458 -5.0006 -5.0006 -1.1009 -1.1009 -1.0890 -1.0890 -1.0102 -1.0102 1.4766 1.4766 2.7118 2.7118 2.7421 2.7421 2.9727 2.9727 3.9885 3.9885 4.4751 4.4751 4.6672 4.6672 5.5543 5.5543 5.6281 5.6281 7.9844 7.9844 8.0179 8.0179 8.1189 8.1189 9.0544 9.0544 k = 0.5000 0.5000 0.2328 ( 5156 PWs) bands (ev): -5.5595 -5.5595 -5.5566 -5.5566 -5.4473 -5.4473 -4.9826 -4.9826 -1.1594 -1.1594 -1.1476 -1.1476 -1.0766 -1.0766 1.4123 1.4123 2.8179 2.8179 2.8503 2.8503 3.0854 3.0854 3.9976 3.9976 4.5861 4.5861 4.6845 4.6845 5.5614 5.5614 5.6355 5.6355 7.9201 7.9201 7.9638 7.9638 8.0353 8.0353 9.0709 9.0709 k = 0.5000 0.5000 0.2495 ( 5140 PWs) bands (ev): -5.5505 -5.5505 -5.5476 -5.5476 -5.4486 -5.4486 -4.9644 -4.9644 -1.2165 -1.2165 -1.2048 -1.2048 -1.1415 -1.1415 1.3504 1.3504 2.9253 2.9253 2.9599 2.9599 3.2015 3.2015 4.0070 4.0070 4.6410 4.6410 4.7561 4.7561 5.5687 5.5687 5.6432 5.6432 7.8464 7.8464 7.9034 7.9034 7.9509 7.9509 9.0878 9.0878 k = 0.5000 0.5000 0.2661 ( 5140 PWs) bands (ev): -5.5414 -5.5414 -5.5386 -5.5386 -5.4497 -5.4497 -4.9461 -4.9461 -1.2719 -1.2719 -1.2601 -1.2601 -1.2045 -1.2045 1.2913 1.2913 3.0330 3.0330 3.0700 3.0700 3.3202 3.3202 4.0166 4.0166 4.6532 4.6532 4.8680 4.8680 5.5764 5.5764 5.6511 5.6511 7.7639 7.7639 7.8371 7.8371 7.8665 7.8665 9.1050 9.1050 k = 0.5000 0.5000 0.2827 ( 5156 PWs) bands (ev): -5.5323 -5.5323 -5.5296 -5.5296 -5.4506 -5.4506 -4.9279 -4.9279 -1.3250 -1.3250 -1.3133 -1.3133 -1.2652 -1.2652 1.2354 1.2354 3.1403 3.1403 3.1800 3.1800 3.4406 3.4406 4.0264 4.0264 4.6581 4.6581 4.9837 4.9837 5.5843 5.5843 5.6592 5.6592 7.6748 7.6748 7.7656 7.7656 7.7819 7.7819 9.1221 9.1221 k = 0.5000 0.5000 0.2993 ( 5160 PWs) bands (ev): -5.5232 -5.5232 -5.5206 -5.5206 -5.4513 -5.4513 -4.9101 -4.9101 -1.3755 -1.3755 -1.3638 -1.3638 -1.3230 -1.3230 1.1829 1.1829 3.2465 3.2465 3.2891 3.2891 3.5619 3.5619 4.0364 4.0364 4.6612 4.6612 5.0965 5.0965 5.5925 5.5925 5.6675 5.6675 7.5818 7.5818 7.6898 7.6898 7.6971 7.6971 9.1390 9.1390 k = 0.5000 0.5000 0.3160 ( 5160 PWs) bands (ev): -5.5144 -5.5144 -5.5119 -5.5119 -5.4519 -5.4519 -4.8927 -4.8927 -1.4233 -1.4233 -1.4115 -1.4115 -1.3776 -1.3776 1.1340 1.1340 3.3506 3.3506 3.3964 3.3964 3.6832 3.6832 4.0466 4.0466 4.6635 4.6635 5.2039 5.2039 5.6010 5.6010 5.6759 5.6759 7.4875 7.4875 7.6089 7.6089 7.6136 7.6136 9.1554 9.1554 k = 0.5000 0.5000 0.3326 ( 5144 PWs) bands (ev): -5.5059 -5.5059 -5.5035 -5.5035 -5.4522 -5.4522 -4.8760 -4.8760 -1.4678 -1.4678 -1.4559 -1.4559 -1.4287 -1.4287 1.0890 1.0890 3.4517 3.4517 3.5009 3.5009 3.8031 3.8031 4.0575 4.0575 4.6654 4.6654 5.3038 5.3038 5.6103 5.6103 5.6844 5.6844 7.3943 7.3943 7.5238 7.5238 7.5327 7.5327 9.1709 9.1709 k = 0.5000 0.5000 0.3492 ( 5144 PWs) bands (ev): -5.4979 -5.4979 -5.4955 -5.4955 -5.4525 -5.4525 -4.8601 -4.8601 -1.5091 -1.5091 -1.4969 -1.4969 -1.4759 -1.4759 1.0479 1.0479 3.5488 3.5488 3.6017 3.6017 3.9191 3.9191 4.0708 4.0708 4.6670 4.6670 5.3936 5.3936 5.6206 5.6206 5.6929 5.6929 7.3047 7.3047 7.4389 7.4389 7.4522 7.4522 9.1851 9.1851 k = 0.5000 0.5000 0.3659 ( 5144 PWs) bands (ev): -5.4903 -5.4903 -5.4880 -5.4880 -5.4527 -5.4527 -4.8453 -4.8453 -1.5467 -1.5467 -1.5343 -1.5343 -1.5189 -1.5189 1.0108 1.0108 3.6406 3.6406 3.6976 3.6976 4.0188 4.0188 4.0976 4.0976 4.6684 4.6684 5.4701 5.4701 5.6330 5.6330 5.7014 5.7014 7.2209 7.2209 7.3559 7.3559 7.3732 7.3732 9.1975 9.1975 k = 0.5000 0.5000 0.3825 ( 5152 PWs) bands (ev): -5.4834 -5.4834 -5.4811 -5.4811 -5.4528 -5.4528 -4.8317 -4.8317 -1.5806 -1.5806 -1.5678 -1.5678 -1.5574 -1.5574 0.9779 0.9779 3.7260 3.7260 3.7874 3.7874 4.0631 4.0631 4.1759 4.1759 4.6697 4.6697 5.5293 5.5293 5.6493 5.6493 5.7100 5.7100 7.1453 7.1453 7.2764 7.2764 7.2972 7.2972 9.2078 9.2078 k = 0.5000 0.5000 0.3991 ( 5152 PWs) bands (ev): -5.4771 -5.4771 -5.4750 -5.4750 -5.4528 -5.4528 -4.8195 -4.8195 -1.6106 -1.6106 -1.5972 -1.5972 -1.5909 -1.5909 0.9493 0.9493 3.8033 3.8033 3.8697 3.8697 4.0785 4.0785 4.2779 4.2779 4.6707 4.6707 5.5684 5.5684 5.6700 5.6700 5.7186 5.7186 7.0801 7.0801 7.2020 7.2020 7.2260 7.2260 9.2153 9.2153 k = 0.5000 0.5000 0.4158 ( 5136 PWs) bands (ev): -5.4717 -5.4717 -5.4697 -5.4697 -5.4528 -5.4528 -4.8089 -4.8089 -1.6367 -1.6367 -1.6226 -1.6226 -1.6193 -1.6193 0.9249 0.9249 3.8710 3.8710 3.9430 3.9430 4.0891 4.0891 4.3772 4.3772 4.6717 4.6717 5.5904 5.5904 5.6911 5.6911 5.7271 5.7271 7.0271 7.0271 7.1344 7.1344 7.1615 7.1615 9.2195 9.2195 k = 0.5000 0.5000 0.4324 ( 5128 PWs) bands (ev): -5.4672 -5.4672 -5.4652 -5.4652 -5.4527 -5.4527 -4.8000 -4.8000 -1.6585 -1.6585 -1.6440 -1.6440 -1.6419 -1.6419 0.9049 0.9049 3.9274 3.9274 4.0058 4.0058 4.0987 4.0987 4.4678 4.4678 4.6726 4.6726 5.6018 5.6018 5.7071 5.7071 5.7343 5.7343 6.9870 6.9870 7.0754 7.0754 7.1056 7.1056 9.2202 9.2202 k = 0.5000 0.5000 0.4490 ( 5128 PWs) bands (ev): -5.4635 -5.4635 -5.4617 -5.4617 -5.4526 -5.4526 -4.7929 -4.7929 -1.6760 -1.6760 -1.6615 -1.6615 -1.6587 -1.6587 0.8893 0.8893 3.9707 3.9707 4.0565 4.0565 4.1083 4.1083 4.5454 4.5454 4.6733 4.6733 5.6072 5.6072 5.7174 5.7174 5.7382 5.7382 6.9593 6.9593 7.0263 7.0263 7.0603 7.0603 9.2180 9.2180 k = 0.5000 0.5000 0.4657 ( 5128 PWs) bands (ev): -5.4609 -5.4609 -5.4592 -5.4592 -5.4525 -5.4525 -4.7877 -4.7877 -1.6887 -1.6887 -1.6741 -1.6741 -1.6705 -1.6705 0.8781 0.8781 4.0003 4.0003 4.0939 4.0939 4.1175 4.1175 4.6058 4.6058 4.6738 4.6738 5.6088 5.6088 5.7240 5.7240 5.7386 5.7386 6.9424 6.9424 6.9886 6.9886 7.0272 7.0272 9.2143 9.2143 k = 0.5000 0.5000 0.4823 ( 5120 PWs) bands (ev): -5.4593 -5.4593 -5.4577 -5.4577 -5.4524 -5.4524 -4.7846 -4.7846 -1.6964 -1.6964 -1.6816 -1.6816 -1.6776 -1.6776 0.8714 0.8714 4.0169 4.0169 4.1168 4.1168 4.1246 4.1246 4.6446 4.6446 4.6741 4.6741 5.6085 5.6085 5.7278 5.7278 5.7373 5.7373 6.9348 6.9348 6.9637 6.9637 7.0072 7.0072 9.2110 9.2110 k = 0.5000 0.5000 0.4989 ( 5160 PWs) bands (ev): -5.4588 -5.4588 -5.4572 -5.4572 -5.4523 -5.4523 -4.7836 -4.7836 -1.6990 -1.6990 -1.6841 -1.6841 -1.6800 -1.6800 0.8692 0.8692 4.0221 4.0221 4.1245 4.1245 4.1273 4.1273 4.6581 4.6581 4.6740 4.6740 5.6082 5.6082 5.7292 5.7292 5.7365 5.7365 6.9333 6.9333 6.9543 6.9543 7.0006 7.0006 9.2097 9.2097 Writing output data file Si3As4.save init_run : 0.22s CPU 0.47s WALL ( 1 calls) electrons : 272.96s CPU 274.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.09s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 272.96s CPU 274.52s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 303 calls) cegterg : 256.58s CPU 257.88s WALL ( 778 calls) Called by sum_band: Called by *egterg: h_psi : 182.50s CPU 186.89s WALL ( 14112 calls) s_psi : 4.33s CPU 5.02s WALL ( 14112 calls) g_psi : 0.51s CPU 0.53s WALL ( 13031 calls) cdiaghg : 58.16s CPU 57.43s WALL ( 13334 calls) cegterg:over : 6.51s CPU 7.17s WALL ( 13031 calls) cegterg:upda : 3.55s CPU 4.43s WALL ( 13031 calls) cegterg:last : 2.12s CPU 2.67s WALL ( 1987 calls) Called by h_psi: h_psi:vloc : 176.46s CPU 177.31s WALL ( 14112 calls) h_psi:vnl : 5.97s CPU 9.32s WALL ( 14112 calls) add_vuspsi : 1.62s CPU 3.71s WALL ( 14112 calls) General routines calbec : 4.34s CPU 5.58s WALL ( 14112 calls) fft : 0.01s CPU 0.03s WALL ( 15 calls) fftw : 175.76s CPU 171.64s WALL ( 930052 calls) davcio : 0.02s CPU 0.14s WALL ( 606 calls) Parallel routines fft_scatter : 164.78s CPU 107.08s WALL ( 930067 calls) PWSCF : 4m50.08s CPU 5m10.62s WALL This run was terminated on: 15:28: 9 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=