Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:30:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrTe.save/ file Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 13 4 493 275 46 Max 20 14 5 500 288 49 Sum 931 649 199 23769 13495 2279 bravais-lattice index = 14 lattice parameter (alat) = 7.1254 a.u. unit-cell volume = 320.7684 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 268.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.125401 celldm(2)= 1.000000 celldm(3)= 1.023842 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.023842 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.976713 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 12.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 1.00) 12 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 398 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025126 k( 2) = ( 0.0102041 0.0058913 -0.0000000), wk = 0.0025126 k( 3) = ( 0.0204082 0.0117827 -0.0000000), wk = 0.0025126 k( 4) = ( 0.0306122 0.0176740 -0.0000000), wk = 0.0025126 k( 5) = ( 0.0408163 0.0235653 -0.0000000), wk = 0.0025126 k( 6) = ( 0.0510204 0.0294566 -0.0000000), wk = 0.0025126 k( 7) = ( 0.0612245 0.0353480 -0.0000000), wk = 0.0025126 k( 8) = ( 0.0714286 0.0412393 -0.0000000), wk = 0.0025126 k( 9) = ( 0.0816327 0.0471306 -0.0000000), wk = 0.0025126 k( 10) = ( 0.0918367 0.0530220 -0.0000000), wk = 0.0025126 k( 11) = ( 0.1020408 0.0589133 -0.0000000), wk = 0.0025126 k( 12) = ( 0.1122449 0.0648046 -0.0000000), wk = 0.0025126 k( 13) = ( 0.1224490 0.0706960 -0.0000000), wk = 0.0025126 k( 14) = ( 0.1326531 0.0765873 -0.0000000), wk = 0.0025126 k( 15) = ( 0.1428571 0.0824786 -0.0000000), wk = 0.0025126 k( 16) = ( 0.1530612 0.0883699 -0.0000000), wk = 0.0025126 k( 17) = ( 0.1632653 0.0942613 -0.0000000), wk = 0.0025126 k( 18) = ( 0.1734694 0.1001526 -0.0000000), wk = 0.0025126 k( 19) = ( 0.1836735 0.1060439 -0.0000000), wk = 0.0025126 k( 20) = ( 0.1938776 0.1119353 -0.0000000), wk = 0.0025126 k( 21) = ( 0.2040816 0.1178266 -0.0000000), wk = 0.0025126 k( 22) = ( 0.2142857 0.1237179 -0.0000000), wk = 0.0025126 k( 23) = ( 0.2244898 0.1296092 -0.0000000), wk = 0.0025126 k( 24) = ( 0.2346939 0.1355006 -0.0000000), wk = 0.0025126 k( 25) = ( 0.2448980 0.1413919 -0.0000000), wk = 0.0025126 k( 26) = ( 0.2551020 0.1472832 -0.0000000), wk = 0.0025126 k( 27) = ( 0.2653061 0.1531746 -0.0000000), wk = 0.0025126 k( 28) = ( 0.2755102 0.1590659 -0.0000000), wk = 0.0025126 k( 29) = ( 0.2857143 0.1649572 -0.0000000), wk = 0.0025126 k( 30) = ( 0.2959184 0.1708486 -0.0000000), wk = 0.0025126 k( 31) = ( 0.3061224 0.1767399 -0.0000000), wk = 0.0025126 k( 32) = ( 0.3163265 0.1826312 -0.0000000), wk = 0.0025126 k( 33) = ( 0.3265306 0.1885225 -0.0000000), wk = 0.0025126 k( 34) = ( 0.3367347 0.1944139 -0.0000000), wk = 0.0025126 k( 35) = ( 0.3469388 0.2003052 -0.0000000), wk = 0.0025126 k( 36) = ( 0.3571429 0.2061965 -0.0000000), wk = 0.0025126 k( 37) = ( 0.3673469 0.2120879 -0.0000000), wk = 0.0025126 k( 38) = ( 0.3775510 0.2179792 -0.0000000), wk = 0.0025126 k( 39) = ( 0.3877551 0.2238705 -0.0000000), wk = 0.0025126 k( 40) = ( 0.3979592 0.2297618 -0.0000000), wk = 0.0025126 k( 41) = ( 0.4081633 0.2356532 -0.0000000), wk = 0.0025126 k( 42) = ( 0.4183674 0.2415445 -0.0000000), wk = 0.0025126 k( 43) = ( 0.4285714 0.2474358 -0.0000000), wk = 0.0025126 k( 44) = ( 0.4387755 0.2533272 -0.0000000), wk = 0.0025126 k( 45) = ( 0.4489796 0.2592185 -0.0000000), wk = 0.0025126 k( 46) = ( 0.4591837 0.2651098 -0.0000000), wk = 0.0025126 k( 47) = ( 0.4693878 0.2710011 -0.0000000), wk = 0.0025126 k( 48) = ( 0.4795918 0.2768925 -0.0000000), wk = 0.0025126 k( 49) = ( 0.4897959 0.2827838 -0.0000000), wk = 0.0025126 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025126 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025126 k( 52) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0025126 k( 53) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0025126 k( 54) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0025126 k( 55) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0025126 k( 56) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0025126 k( 57) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0025126 k( 58) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0025126 k( 59) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0025126 k( 60) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0025126 k( 61) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0025126 k( 62) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0025126 k( 63) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0025126 k( 64) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0025126 k( 65) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0025126 k( 66) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0025126 k( 67) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0025126 k( 68) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0025126 k( 69) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0025126 k( 70) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0025126 k( 71) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0025126 k( 72) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0025126 k( 73) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0025126 k( 74) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0025126 k( 75) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0025126 k( 76) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0025126 k( 77) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0025126 k( 78) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0025126 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025126 k( 80) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025126 k( 81) = ( 0.3273810 0.5670404 -0.0000000), wk = 0.0025126 k( 82) = ( 0.3214286 0.5567306 -0.0000000), wk = 0.0025126 k( 83) = ( 0.3154762 0.5464208 -0.0000000), wk = 0.0025126 k( 84) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0025126 k( 85) = ( 0.3035714 0.5258011 -0.0000000), wk = 0.0025126 k( 86) = ( 0.2976190 0.5154913 -0.0000000), wk = 0.0025126 k( 87) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0025126 k( 88) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0025126 k( 89) = ( 0.2797619 0.4845618 -0.0000000), wk = 0.0025126 k( 90) = ( 0.2738095 0.4742520 -0.0000000), wk = 0.0025126 k( 91) = ( 0.2678571 0.4639422 -0.0000000), wk = 0.0025126 k( 92) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0025126 k( 93) = ( 0.2559524 0.4433225 -0.0000000), wk = 0.0025126 k( 94) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0025126 k( 95) = ( 0.2440476 0.4227029 -0.0000000), wk = 0.0025126 k( 96) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0025126 k( 97) = ( 0.2321429 0.4020832 -0.0000000), wk = 0.0025126 k( 98) = ( 0.2261905 0.3917734 -0.0000000), wk = 0.0025126 k( 99) = ( 0.2202381 0.3814636 -0.0000000), wk = 0.0025126 k( 100) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0025126 k( 101) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0025126 k( 102) = ( 0.2023810 0.3505341 -0.0000000), wk = 0.0025126 k( 103) = ( 0.1964286 0.3402243 -0.0000000), wk = 0.0025126 k( 104) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0025126 k( 105) = ( 0.1845238 0.3196046 -0.0000000), wk = 0.0025126 k( 106) = ( 0.1785714 0.3092948 -0.0000000), wk = 0.0025126 k( 107) = ( 0.1726190 0.2989850 -0.0000000), wk = 0.0025126 k( 108) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0025126 k( 109) = ( 0.1607143 0.2783653 -0.0000000), wk = 0.0025126 k( 110) = ( 0.1547619 0.2680555 -0.0000000), wk = 0.0025126 k( 111) = ( 0.1488095 0.2577456 -0.0000000), wk = 0.0025126 k( 112) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0025126 k( 113) = ( 0.1369048 0.2371260 -0.0000000), wk = 0.0025126 k( 114) = ( 0.1309524 0.2268162 -0.0000000), wk = 0.0025126 k( 115) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0025126 k( 116) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0025126 k( 117) = ( 0.1130952 0.1958867 -0.0000000), wk = 0.0025126 k( 118) = ( 0.1071429 0.1855769 -0.0000000), wk = 0.0025126 k( 119) = ( 0.1011905 0.1752671 -0.0000000), wk = 0.0025126 k( 120) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0025126 k( 121) = ( 0.0892857 0.1546474 -0.0000000), wk = 0.0025126 k( 122) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0025126 k( 123) = ( 0.0773810 0.1340277 -0.0000000), wk = 0.0025126 k( 124) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0025126 k( 125) = ( 0.0654762 0.1134081 -0.0000000), wk = 0.0025126 k( 126) = ( 0.0595238 0.1030983 -0.0000000), wk = 0.0025126 k( 127) = ( 0.0535714 0.0927884 -0.0000000), wk = 0.0025126 k( 128) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0025126 k( 129) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0025126 k( 130) = ( 0.0357143 0.0618590 -0.0000000), wk = 0.0025126 k( 131) = ( 0.0297619 0.0515491 -0.0000000), wk = 0.0025126 k( 132) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0025126 k( 133) = ( 0.0178571 0.0309295 -0.0000000), wk = 0.0025126 k( 134) = ( 0.0119048 0.0206196 -0.0000000), wk = 0.0025126 k( 135) = ( 0.0059524 0.0103098 -0.0000000), wk = 0.0025126 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025126 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025126 k( 138) = ( 0.0000000 0.0000000 0.0119111), wk = 0.0025126 k( 139) = ( 0.0000000 0.0000000 0.0238223), wk = 0.0025126 k( 140) = ( 0.0000000 0.0000000 0.0357334), wk = 0.0025126 k( 141) = ( 0.0000000 0.0000000 0.0476445), wk = 0.0025126 k( 142) = ( 0.0000000 0.0000000 0.0595557), wk = 0.0025126 k( 143) = ( 0.0000000 0.0000000 0.0714668), wk = 0.0025126 k( 144) = ( 0.0000000 0.0000000 0.0833779), wk = 0.0025126 k( 145) = ( 0.0000000 0.0000000 0.0952891), wk = 0.0025126 k( 146) = ( 0.0000000 0.0000000 0.1072002), wk = 0.0025126 k( 147) = ( 0.0000000 0.0000000 0.1191113), wk = 0.0025126 k( 148) = ( 0.0000000 0.0000000 0.1310225), wk = 0.0025126 k( 149) = ( 0.0000000 0.0000000 0.1429336), wk = 0.0025126 k( 150) = ( 0.0000000 0.0000000 0.1548447), wk = 0.0025126 k( 151) = ( 0.0000000 0.0000000 0.1667559), wk = 0.0025126 k( 152) = ( 0.0000000 0.0000000 0.1786670), wk = 0.0025126 k( 153) = ( 0.0000000 0.0000000 0.1905781), wk = 0.0025126 k( 154) = ( 0.0000000 0.0000000 0.2024892), wk = 0.0025126 k( 155) = ( 0.0000000 0.0000000 0.2144004), wk = 0.0025126 k( 156) = ( 0.0000000 0.0000000 0.2263115), wk = 0.0025126 k( 157) = ( 0.0000000 0.0000000 0.2382226), wk = 0.0025126 k( 158) = ( 0.0000000 0.0000000 0.2501338), wk = 0.0025126 k( 159) = ( 0.0000000 0.0000000 0.2620449), wk = 0.0025126 k( 160) = ( 0.0000000 0.0000000 0.2739560), wk = 0.0025126 k( 161) = ( 0.0000000 0.0000000 0.2858672), wk = 0.0025126 k( 162) = ( 0.0000000 0.0000000 0.2977783), wk = 0.0025126 k( 163) = ( 0.0000000 0.0000000 0.3096894), wk = 0.0025126 k( 164) = ( 0.0000000 0.0000000 0.3216006), wk = 0.0025126 k( 165) = ( 0.0000000 0.0000000 0.3335117), wk = 0.0025126 k( 166) = ( 0.0000000 0.0000000 0.3454228), wk = 0.0025126 k( 167) = ( 0.0000000 0.0000000 0.3573340), wk = 0.0025126 k( 168) = ( 0.0000000 0.0000000 0.3692451), wk = 0.0025126 k( 169) = ( 0.0000000 0.0000000 0.3811562), wk = 0.0025126 k( 170) = ( 0.0000000 0.0000000 0.3930674), wk = 0.0025126 k( 171) = ( 0.0000000 0.0000000 0.4049785), wk = 0.0025126 k( 172) = ( 0.0000000 0.0000000 0.4168896), wk = 0.0025126 k( 173) = ( 0.0000000 0.0000000 0.4288008), wk = 0.0025126 k( 174) = ( 0.0000000 0.0000000 0.4407119), wk = 0.0025126 k( 175) = ( 0.0000000 0.0000000 0.4526230), wk = 0.0025126 k( 176) = ( 0.0000000 0.0000000 0.4645342), wk = 0.0025126 k( 177) = ( 0.0000000 0.0000000 0.4764453), wk = 0.0025126 k( 178) = ( 0.0000000 0.0000000 0.4883564), wk = 0.0025126 k( 179) = ( 0.0000000 0.0000000 0.4883564), wk = 0.0025126 k( 180) = ( 0.0102041 0.0058913 0.4883564), wk = 0.0025126 k( 181) = ( 0.0204082 0.0117827 0.4883564), wk = 0.0025126 k( 182) = ( 0.0306122 0.0176740 0.4883564), wk = 0.0025126 k( 183) = ( 0.0408163 0.0235653 0.4883564), wk = 0.0025126 k( 184) = ( 0.0510204 0.0294566 0.4883564), wk = 0.0025126 k( 185) = ( 0.0612245 0.0353480 0.4883564), wk = 0.0025126 k( 186) = ( 0.0714286 0.0412393 0.4883564), wk = 0.0025126 k( 187) = ( 0.0816327 0.0471306 0.4883564), wk = 0.0025126 k( 188) = ( 0.0918367 0.0530220 0.4883564), wk = 0.0025126 k( 189) = ( 0.1020408 0.0589133 0.4883564), wk = 0.0025126 k( 190) = ( 0.1122449 0.0648046 0.4883564), wk = 0.0025126 k( 191) = ( 0.1224490 0.0706960 0.4883564), wk = 0.0025126 k( 192) = ( 0.1326531 0.0765873 0.4883564), wk = 0.0025126 k( 193) = ( 0.1428571 0.0824786 0.4883564), wk = 0.0025126 k( 194) = ( 0.1530612 0.0883699 0.4883564), wk = 0.0025126 k( 195) = ( 0.1632653 0.0942613 0.4883564), wk = 0.0025126 k( 196) = ( 0.1734694 0.1001526 0.4883564), wk = 0.0025126 k( 197) = ( 0.1836735 0.1060439 0.4883564), wk = 0.0025126 k( 198) = ( 0.1938776 0.1119353 0.4883564), wk = 0.0025126 k( 199) = ( 0.2040816 0.1178266 0.4883564), wk = 0.0025126 k( 200) = ( 0.2142857 0.1237179 0.4883564), wk = 0.0025126 k( 201) = ( 0.2244898 0.1296092 0.4883564), wk = 0.0025126 k( 202) = ( 0.2346939 0.1355006 0.4883564), wk = 0.0025126 k( 203) = ( 0.2448980 0.1413919 0.4883564), wk = 0.0025126 k( 204) = ( 0.2551020 0.1472832 0.4883564), wk = 0.0025126 k( 205) = ( 0.2653061 0.1531746 0.4883564), wk = 0.0025126 k( 206) = ( 0.2755102 0.1590659 0.4883564), wk = 0.0025126 k( 207) = ( 0.2857143 0.1649572 0.4883564), wk = 0.0025126 k( 208) = ( 0.2959184 0.1708486 0.4883564), wk = 0.0025126 k( 209) = ( 0.3061224 0.1767399 0.4883564), wk = 0.0025126 k( 210) = ( 0.3163265 0.1826312 0.4883564), wk = 0.0025126 k( 211) = ( 0.3265306 0.1885225 0.4883564), wk = 0.0025126 k( 212) = ( 0.3367347 0.1944139 0.4883564), wk = 0.0025126 k( 213) = ( 0.3469388 0.2003052 0.4883564), wk = 0.0025126 k( 214) = ( 0.3571429 0.2061965 0.4883564), wk = 0.0025126 k( 215) = ( 0.3673469 0.2120879 0.4883564), wk = 0.0025126 k( 216) = ( 0.3775510 0.2179792 0.4883564), wk = 0.0025126 k( 217) = ( 0.3877551 0.2238705 0.4883564), wk = 0.0025126 k( 218) = ( 0.3979592 0.2297618 0.4883564), wk = 0.0025126 k( 219) = ( 0.4081633 0.2356532 0.4883564), wk = 0.0025126 k( 220) = ( 0.4183674 0.2415445 0.4883564), wk = 0.0025126 k( 221) = ( 0.4285714 0.2474358 0.4883564), wk = 0.0025126 k( 222) = ( 0.4387755 0.2533272 0.4883564), wk = 0.0025126 k( 223) = ( 0.4489796 0.2592185 0.4883564), wk = 0.0025126 k( 224) = ( 0.4591837 0.2651098 0.4883564), wk = 0.0025126 k( 225) = ( 0.4693878 0.2710011 0.4883564), wk = 0.0025126 k( 226) = ( 0.4795918 0.2768925 0.4883564), wk = 0.0025126 k( 227) = ( 0.4897959 0.2827838 0.4883564), wk = 0.0025126 k( 228) = ( 0.5000000 0.2886751 0.4883564), wk = 0.0025126 k( 229) = ( 0.5000000 0.2886751 0.4883564), wk = 0.0025126 k( 230) = ( 0.4940476 0.2989850 0.4883564), wk = 0.0025126 k( 231) = ( 0.4880952 0.3092948 0.4883564), wk = 0.0025126 k( 232) = ( 0.4821429 0.3196046 0.4883564), wk = 0.0025126 k( 233) = ( 0.4761905 0.3299144 0.4883564), wk = 0.0025126 k( 234) = ( 0.4702381 0.3402243 0.4883564), wk = 0.0025126 k( 235) = ( 0.4642857 0.3505341 0.4883564), wk = 0.0025126 k( 236) = ( 0.4583333 0.3608439 0.4883564), wk = 0.0025126 k( 237) = ( 0.4523810 0.3711537 0.4883564), wk = 0.0025126 k( 238) = ( 0.4464286 0.3814636 0.4883564), wk = 0.0025126 k( 239) = ( 0.4404762 0.3917734 0.4883564), wk = 0.0025126 k( 240) = ( 0.4345238 0.4020832 0.4883564), wk = 0.0025126 k( 241) = ( 0.4285714 0.4123930 0.4883564), wk = 0.0025126 k( 242) = ( 0.4226190 0.4227029 0.4883564), wk = 0.0025126 k( 243) = ( 0.4166667 0.4330127 0.4883564), wk = 0.0025126 k( 244) = ( 0.4107143 0.4433225 0.4883564), wk = 0.0025126 k( 245) = ( 0.4047619 0.4536324 0.4883564), wk = 0.0025126 k( 246) = ( 0.3988095 0.4639422 0.4883564), wk = 0.0025126 k( 247) = ( 0.3928571 0.4742520 0.4883564), wk = 0.0025126 k( 248) = ( 0.3869048 0.4845618 0.4883564), wk = 0.0025126 k( 249) = ( 0.3809524 0.4948717 0.4883564), wk = 0.0025126 k( 250) = ( 0.3750000 0.5051815 0.4883564), wk = 0.0025126 k( 251) = ( 0.3690476 0.5154913 0.4883564), wk = 0.0025126 k( 252) = ( 0.3630952 0.5258011 0.4883564), wk = 0.0025126 k( 253) = ( 0.3571429 0.5361110 0.4883564), wk = 0.0025126 k( 254) = ( 0.3511905 0.5464208 0.4883564), wk = 0.0025126 k( 255) = ( 0.3452381 0.5567306 0.4883564), wk = 0.0025126 k( 256) = ( 0.3392857 0.5670404 0.4883564), wk = 0.0025126 k( 257) = ( 0.3333333 0.5773503 0.4883564), wk = 0.0025126 k( 258) = ( 0.3333333 0.5773503 0.4883564), wk = 0.0025126 k( 259) = ( 0.3273810 0.5670404 0.4883564), wk = 0.0025126 k( 260) = ( 0.3214286 0.5567306 0.4883564), wk = 0.0025126 k( 261) = ( 0.3154762 0.5464208 0.4883564), wk = 0.0025126 k( 262) = ( 0.3095238 0.5361110 0.4883564), wk = 0.0025126 k( 263) = ( 0.3035714 0.5258011 0.4883564), wk = 0.0025126 k( 264) = ( 0.2976190 0.5154913 0.4883564), wk = 0.0025126 k( 265) = ( 0.2916667 0.5051815 0.4883564), wk = 0.0025126 k( 266) = ( 0.2857143 0.4948717 0.4883564), wk = 0.0025126 k( 267) = ( 0.2797619 0.4845618 0.4883564), wk = 0.0025126 k( 268) = ( 0.2738095 0.4742520 0.4883564), wk = 0.0025126 k( 269) = ( 0.2678571 0.4639422 0.4883564), wk = 0.0025126 k( 270) = ( 0.2619048 0.4536324 0.4883564), wk = 0.0025126 k( 271) = ( 0.2559524 0.4433225 0.4883564), wk = 0.0025126 k( 272) = ( 0.2500000 0.4330127 0.4883564), wk = 0.0025126 k( 273) = ( 0.2440476 0.4227029 0.4883564), wk = 0.0025126 k( 274) = ( 0.2380952 0.4123931 0.4883564), wk = 0.0025126 k( 275) = ( 0.2321429 0.4020832 0.4883564), wk = 0.0025126 k( 276) = ( 0.2261905 0.3917734 0.4883564), wk = 0.0025126 k( 277) = ( 0.2202381 0.3814636 0.4883564), wk = 0.0025126 k( 278) = ( 0.2142857 0.3711537 0.4883564), wk = 0.0025126 k( 279) = ( 0.2083333 0.3608439 0.4883564), wk = 0.0025126 k( 280) = ( 0.2023810 0.3505341 0.4883564), wk = 0.0025126 k( 281) = ( 0.1964286 0.3402243 0.4883564), wk = 0.0025126 k( 282) = ( 0.1904762 0.3299144 0.4883564), wk = 0.0025126 k( 283) = ( 0.1845238 0.3196046 0.4883564), wk = 0.0025126 k( 284) = ( 0.1785714 0.3092948 0.4883564), wk = 0.0025126 k( 285) = ( 0.1726190 0.2989850 0.4883564), wk = 0.0025126 k( 286) = ( 0.1666667 0.2886751 0.4883564), wk = 0.0025126 k( 287) = ( 0.1607143 0.2783653 0.4883564), wk = 0.0025126 k( 288) = ( 0.1547619 0.2680555 0.4883564), wk = 0.0025126 k( 289) = ( 0.1488095 0.2577456 0.4883564), wk = 0.0025126 k( 290) = ( 0.1428571 0.2474358 0.4883564), wk = 0.0025126 k( 291) = ( 0.1369048 0.2371260 0.4883564), wk = 0.0025126 k( 292) = ( 0.1309524 0.2268162 0.4883564), wk = 0.0025126 k( 293) = ( 0.1250000 0.2165064 0.4883564), wk = 0.0025126 k( 294) = ( 0.1190476 0.2061965 0.4883564), wk = 0.0025126 k( 295) = ( 0.1130952 0.1958867 0.4883564), wk = 0.0025126 k( 296) = ( 0.1071429 0.1855769 0.4883564), wk = 0.0025126 k( 297) = ( 0.1011905 0.1752671 0.4883564), wk = 0.0025126 k( 298) = ( 0.0952381 0.1649572 0.4883564), wk = 0.0025126 k( 299) = ( 0.0892857 0.1546474 0.4883564), wk = 0.0025126 k( 300) = ( 0.0833333 0.1443376 0.4883564), wk = 0.0025126 k( 301) = ( 0.0773810 0.1340277 0.4883564), wk = 0.0025126 k( 302) = ( 0.0714286 0.1237179 0.4883564), wk = 0.0025126 k( 303) = ( 0.0654762 0.1134081 0.4883564), wk = 0.0025126 k( 304) = ( 0.0595238 0.1030983 0.4883564), wk = 0.0025126 k( 305) = ( 0.0535714 0.0927884 0.4883564), wk = 0.0025126 k( 306) = ( 0.0476191 0.0824786 0.4883564), wk = 0.0025126 k( 307) = ( 0.0416667 0.0721688 0.4883564), wk = 0.0025126 k( 308) = ( 0.0357143 0.0618590 0.4883564), wk = 0.0025126 k( 309) = ( 0.0297619 0.0515491 0.4883564), wk = 0.0025126 k( 310) = ( 0.0238095 0.0412393 0.4883564), wk = 0.0025126 k( 311) = ( 0.0178571 0.0309295 0.4883564), wk = 0.0025126 k( 312) = ( 0.0119048 0.0206196 0.4883564), wk = 0.0025126 k( 313) = ( 0.0059524 0.0103098 0.4883564), wk = 0.0025126 k( 314) = ( 0.0000000 0.0000000 0.4883564), wk = 0.0025126 k( 315) = ( 0.5000000 0.2886751 0.4883564), wk = 0.0025126 k( 316) = ( 0.5000000 0.2886751 0.4764453), wk = 0.0025126 k( 317) = ( 0.5000000 0.2886751 0.4645342), wk = 0.0025126 k( 318) = ( 0.5000000 0.2886751 0.4526230), wk = 0.0025126 k( 319) = ( 0.5000000 0.2886751 0.4407119), wk = 0.0025126 k( 320) = ( 0.5000000 0.2886751 0.4288008), wk = 0.0025126 k( 321) = ( 0.5000000 0.2886751 0.4168896), wk = 0.0025126 k( 322) = ( 0.5000000 0.2886751 0.4049785), wk = 0.0025126 k( 323) = ( 0.5000000 0.2886751 0.3930674), wk = 0.0025126 k( 324) = ( 0.5000000 0.2886751 0.3811562), wk = 0.0025126 k( 325) = ( 0.5000000 0.2886751 0.3692451), wk = 0.0025126 k( 326) = ( 0.5000000 0.2886751 0.3573340), wk = 0.0025126 k( 327) = ( 0.5000000 0.2886751 0.3454228), wk = 0.0025126 k( 328) = ( 0.5000000 0.2886751 0.3335117), wk = 0.0025126 k( 329) = ( 0.5000000 0.2886751 0.3216006), wk = 0.0025126 k( 330) = ( 0.5000000 0.2886751 0.3096894), wk = 0.0025126 k( 331) = ( 0.5000000 0.2886751 0.2977783), wk = 0.0025126 k( 332) = ( 0.5000000 0.2886751 0.2858672), wk = 0.0025126 k( 333) = ( 0.5000000 0.2886751 0.2739560), wk = 0.0025126 k( 334) = ( 0.5000000 0.2886751 0.2620449), wk = 0.0025126 k( 335) = ( 0.5000000 0.2886751 0.2501338), wk = 0.0025126 k( 336) = ( 0.5000000 0.2886751 0.2382226), wk = 0.0025126 k( 337) = ( 0.5000000 0.2886751 0.2263115), wk = 0.0025126 k( 338) = ( 0.5000000 0.2886751 0.2144004), wk = 0.0025126 k( 339) = ( 0.5000000 0.2886751 0.2024892), wk = 0.0025126 k( 340) = ( 0.5000000 0.2886751 0.1905781), wk = 0.0025126 k( 341) = ( 0.5000000 0.2886751 0.1786670), wk = 0.0025126 k( 342) = ( 0.5000000 0.2886751 0.1667559), wk = 0.0025126 k( 343) = ( 0.5000000 0.2886751 0.1548447), wk = 0.0025126 k( 344) = ( 0.5000000 0.2886751 0.1429336), wk = 0.0025126 k( 345) = ( 0.5000000 0.2886751 0.1310225), wk = 0.0025126 k( 346) = ( 0.5000000 0.2886751 0.1191113), wk = 0.0025126 k( 347) = ( 0.5000000 0.2886751 0.1072002), wk = 0.0025126 k( 348) = ( 0.5000000 0.2886751 0.0952891), wk = 0.0025126 k( 349) = ( 0.5000000 0.2886751 0.0833779), wk = 0.0025126 k( 350) = ( 0.5000000 0.2886751 0.0714668), wk = 0.0025126 k( 351) = ( 0.5000000 0.2886751 0.0595557), wk = 0.0025126 k( 352) = ( 0.5000000 0.2886751 0.0476445), wk = 0.0025126 k( 353) = ( 0.5000000 0.2886751 0.0357334), wk = 0.0025126 k( 354) = ( 0.5000000 0.2886751 0.0238223), wk = 0.0025126 k( 355) = ( 0.5000000 0.2886751 0.0119111), wk = 0.0025126 k( 356) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025126 k( 357) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025126 k( 358) = ( 0.3333333 0.5773503 0.0119111), wk = 0.0025126 k( 359) = ( 0.3333333 0.5773503 0.0238223), wk = 0.0025126 k( 360) = ( 0.3333333 0.5773503 0.0357334), wk = 0.0025126 k( 361) = ( 0.3333333 0.5773503 0.0476445), wk = 0.0025126 k( 362) = ( 0.3333333 0.5773503 0.0595557), wk = 0.0025126 k( 363) = ( 0.3333333 0.5773503 0.0714668), wk = 0.0025126 k( 364) = ( 0.3333333 0.5773503 0.0833779), wk = 0.0025126 k( 365) = ( 0.3333333 0.5773503 0.0952891), wk = 0.0025126 k( 366) = ( 0.3333333 0.5773503 0.1072002), wk = 0.0025126 k( 367) = ( 0.3333333 0.5773503 0.1191113), wk = 0.0025126 k( 368) = ( 0.3333333 0.5773503 0.1310225), wk = 0.0025126 k( 369) = ( 0.3333333 0.5773503 0.1429336), wk = 0.0025126 k( 370) = ( 0.3333333 0.5773503 0.1548447), wk = 0.0025126 k( 371) = ( 0.3333333 0.5773503 0.1667559), wk = 0.0025126 k( 372) = ( 0.3333333 0.5773503 0.1786670), wk = 0.0025126 k( 373) = ( 0.3333333 0.5773503 0.1905781), wk = 0.0025126 k( 374) = ( 0.3333333 0.5773503 0.2024892), wk = 0.0025126 k( 375) = ( 0.3333333 0.5773503 0.2144004), wk = 0.0025126 k( 376) = ( 0.3333333 0.5773503 0.2263115), wk = 0.0025126 k( 377) = ( 0.3333333 0.5773503 0.2382226), wk = 0.0025126 k( 378) = ( 0.3333333 0.5773503 0.2501338), wk = 0.0025126 k( 379) = ( 0.3333333 0.5773503 0.2620449), wk = 0.0025126 k( 380) = ( 0.3333333 0.5773503 0.2739560), wk = 0.0025126 k( 381) = ( 0.3333333 0.5773503 0.2858672), wk = 0.0025126 k( 382) = ( 0.3333333 0.5773503 0.2977783), wk = 0.0025126 k( 383) = ( 0.3333333 0.5773503 0.3096894), wk = 0.0025126 k( 384) = ( 0.3333333 0.5773503 0.3216006), wk = 0.0025126 k( 385) = ( 0.3333333 0.5773503 0.3335117), wk = 0.0025126 k( 386) = ( 0.3333333 0.5773503 0.3454228), wk = 0.0025126 k( 387) = ( 0.3333333 0.5773503 0.3573340), wk = 0.0025126 k( 388) = ( 0.3333333 0.5773503 0.3692451), wk = 0.0025126 k( 389) = ( 0.3333333 0.5773503 0.3811562), wk = 0.0025126 k( 390) = ( 0.3333333 0.5773503 0.3930674), wk = 0.0025126 k( 391) = ( 0.3333333 0.5773503 0.4049785), wk = 0.0025126 k( 392) = ( 0.3333333 0.5773503 0.4168896), wk = 0.0025126 k( 393) = ( 0.3333333 0.5773503 0.4288008), wk = 0.0025126 k( 394) = ( 0.3333333 0.5773503 0.4407119), wk = 0.0025126 k( 395) = ( 0.3333333 0.5773503 0.4526230), wk = 0.0025126 k( 396) = ( 0.3333333 0.5773503 0.4645342), wk = 0.0025126 k( 397) = ( 0.3333333 0.5773503 0.4764453), wk = 0.0025126 k( 398) = ( 0.3333333 0.5773503 0.4883564), wk = 0.0025126 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025126 k( 2) = ( 0.0102041 0.0000000 0.0000000), wk = 0.0025126 k( 3) = ( 0.0204082 0.0000000 0.0000000), wk = 0.0025126 k( 4) = ( 0.0306122 0.0000000 0.0000000), wk = 0.0025126 k( 5) = ( 0.0408163 0.0000000 0.0000000), wk = 0.0025126 k( 6) = ( 0.0510204 0.0000000 0.0000000), wk = 0.0025126 k( 7) = ( 0.0612245 0.0000000 0.0000000), wk = 0.0025126 k( 8) = ( 0.0714286 0.0000000 0.0000000), wk = 0.0025126 k( 9) = ( 0.0816327 0.0000000 0.0000000), wk = 0.0025126 k( 10) = ( 0.0918367 0.0000000 0.0000000), wk = 0.0025126 k( 11) = ( 0.1020408 0.0000000 0.0000000), wk = 0.0025126 k( 12) = ( 0.1122449 0.0000000 0.0000000), wk = 0.0025126 k( 13) = ( 0.1224490 0.0000000 0.0000000), wk = 0.0025126 k( 14) = ( 0.1326531 0.0000000 0.0000000), wk = 0.0025126 k( 15) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0025126 k( 16) = ( 0.1530612 0.0000000 0.0000000), wk = 0.0025126 k( 17) = ( 0.1632653 0.0000000 0.0000000), wk = 0.0025126 k( 18) = ( 0.1734694 0.0000000 0.0000000), wk = 0.0025126 k( 19) = ( 0.1836735 0.0000000 0.0000000), wk = 0.0025126 k( 20) = ( 0.1938776 0.0000000 0.0000000), wk = 0.0025126 k( 21) = ( 0.2040816 0.0000000 0.0000000), wk = 0.0025126 k( 22) = ( 0.2142857 0.0000000 0.0000000), wk = 0.0025126 k( 23) = ( 0.2244898 0.0000000 0.0000000), wk = 0.0025126 k( 24) = ( 0.2346939 0.0000000 0.0000000), wk = 0.0025126 k( 25) = ( 0.2448980 0.0000000 0.0000000), wk = 0.0025126 k( 26) = ( 0.2551020 0.0000000 0.0000000), wk = 0.0025126 k( 27) = ( 0.2653061 0.0000000 0.0000000), wk = 0.0025126 k( 28) = ( 0.2755102 0.0000000 0.0000000), wk = 0.0025126 k( 29) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0025126 k( 30) = ( 0.2959184 -0.0000000 0.0000000), wk = 0.0025126 k( 31) = ( 0.3061224 0.0000000 0.0000000), wk = 0.0025126 k( 32) = ( 0.3163265 0.0000000 0.0000000), wk = 0.0025126 k( 33) = ( 0.3265306 0.0000000 0.0000000), wk = 0.0025126 k( 34) = ( 0.3367347 0.0000000 0.0000000), wk = 0.0025126 k( 35) = ( 0.3469388 0.0000000 0.0000000), wk = 0.0025126 k( 36) = ( 0.3571429 0.0000000 0.0000000), wk = 0.0025126 k( 37) = ( 0.3673469 0.0000000 0.0000000), wk = 0.0025126 k( 38) = ( 0.3775510 0.0000000 0.0000000), wk = 0.0025126 k( 39) = ( 0.3877551 0.0000000 0.0000000), wk = 0.0025126 k( 40) = ( 0.3979592 0.0000000 0.0000000), wk = 0.0025126 k( 41) = ( 0.4081633 0.0000000 0.0000000), wk = 0.0025126 k( 42) = ( 0.4183674 0.0000000 -0.0000000), wk = 0.0025126 k( 43) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0025126 k( 44) = ( 0.4387755 0.0000000 0.0000000), wk = 0.0025126 k( 45) = ( 0.4489796 0.0000000 0.0000000), wk = 0.0025126 k( 46) = ( 0.4591837 0.0000000 0.0000000), wk = 0.0025126 k( 47) = ( 0.4693878 0.0000000 0.0000000), wk = 0.0025126 k( 48) = ( 0.4795918 -0.0000000 0.0000000), wk = 0.0025126 k( 49) = ( 0.4897959 0.0000000 0.0000000), wk = 0.0025126 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025126 k( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025126 k( 52) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0025126 k( 53) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0025126 k( 54) = ( 0.4821429 0.0357143 0.0000000), wk = 0.0025126 k( 55) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0025126 k( 56) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0025126 k( 57) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0025126 k( 58) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0025126 k( 59) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0025126 k( 60) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0025126 k( 61) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0025126 k( 62) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0025126 k( 63) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0025126 k( 64) = ( 0.4226190 0.1547619 0.0000000), wk = 0.0025126 k( 65) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0025126 k( 66) = ( 0.4107143 0.1785714 0.0000000), wk = 0.0025126 k( 67) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0025126 k( 68) = ( 0.3988095 0.2023810 0.0000000), wk = 0.0025126 k( 69) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0025126 k( 70) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0025126 k( 71) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0025126 k( 72) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0025126 k( 73) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0025126 k( 74) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0025126 k( 75) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0025126 k( 76) = ( 0.3511905 0.2976190 0.0000000), wk = 0.0025126 k( 77) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0025126 k( 78) = ( 0.3392857 0.3214286 0.0000000), wk = 0.0025126 k( 79) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025126 k( 80) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025126 k( 81) = ( 0.3273810 0.3273810 0.0000000), wk = 0.0025126 k( 82) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0025126 k( 83) = ( 0.3154762 0.3154762 0.0000000), wk = 0.0025126 k( 84) = ( 0.3095238 0.3095238 0.0000000), wk = 0.0025126 k( 85) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0025126 k( 86) = ( 0.2976190 0.2976191 0.0000000), wk = 0.0025126 k( 87) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0025126 k( 88) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0025126 k( 89) = ( 0.2797619 0.2797619 0.0000000), wk = 0.0025126 k( 90) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0025126 k( 91) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0025126 k( 92) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0025126 k( 93) = ( 0.2559524 0.2559524 0.0000000), wk = 0.0025126 k( 94) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0025126 k( 95) = ( 0.2440476 0.2440476 -0.0000000), wk = 0.0025126 k( 96) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0025126 k( 97) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0025126 k( 98) = ( 0.2261905 0.2261905 0.0000000), wk = 0.0025126 k( 99) = ( 0.2202381 0.2202381 0.0000000), wk = 0.0025126 k( 100) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0025126 k( 101) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0025126 k( 102) = ( 0.2023810 0.2023810 0.0000000), wk = 0.0025126 k( 103) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0025126 k( 104) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0025126 k( 105) = ( 0.1845238 0.1845238 0.0000000), wk = 0.0025126 k( 106) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0025126 k( 107) = ( 0.1726190 0.1726191 0.0000000), wk = 0.0025126 k( 108) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0025126 k( 109) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0025126 k( 110) = ( 0.1547619 0.1547619 0.0000000), wk = 0.0025126 k( 111) = ( 0.1488095 0.1488095 0.0000000), wk = 0.0025126 k( 112) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0025126 k( 113) = ( 0.1369048 0.1369048 0.0000000), wk = 0.0025126 k( 114) = ( 0.1309524 0.1309524 0.0000000), wk = 0.0025126 k( 115) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0025126 k( 116) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0025126 k( 117) = ( 0.1130952 0.1130952 0.0000000), wk = 0.0025126 k( 118) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0025126 k( 119) = ( 0.1011905 0.1011905 -0.0000000), wk = 0.0025126 k( 120) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0025126 k( 121) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0025126 k( 122) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0025126 k( 123) = ( 0.0773810 0.0773810 0.0000000), wk = 0.0025126 k( 124) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0025126 k( 125) = ( 0.0654762 0.0654762 0.0000000), wk = 0.0025126 k( 126) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0025126 k( 127) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0025126 k( 128) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0025126 k( 129) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0025126 k( 130) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0025126 k( 131) = ( 0.0297619 0.0297619 0.0000000), wk = 0.0025126 k( 132) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0025126 k( 133) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0025126 k( 134) = ( 0.0119048 0.0119048 0.0000000), wk = 0.0025126 k( 135) = ( 0.0059524 0.0059524 0.0000000), wk = 0.0025126 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025126 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025126 k( 138) = ( 0.0000000 0.0000000 0.0121951), wk = 0.0025126 k( 139) = ( 0.0000000 0.0000000 0.0243902), wk = 0.0025126 k( 140) = ( 0.0000000 0.0000000 0.0365854), wk = 0.0025126 k( 141) = ( 0.0000000 0.0000000 0.0487805), wk = 0.0025126 k( 142) = ( 0.0000000 0.0000000 0.0609756), wk = 0.0025126 k( 143) = ( 0.0000000 0.0000000 0.0731707), wk = 0.0025126 k( 144) = ( 0.0000000 0.0000000 0.0853658), wk = 0.0025126 k( 145) = ( 0.0000000 0.0000000 0.0975610), wk = 0.0025126 k( 146) = ( 0.0000000 0.0000000 0.1097561), wk = 0.0025126 k( 147) = ( 0.0000000 0.0000000 0.1219512), wk = 0.0025126 k( 148) = ( 0.0000000 0.0000000 0.1341463), wk = 0.0025126 k( 149) = ( 0.0000000 0.0000000 0.1463415), wk = 0.0025126 k( 150) = ( 0.0000000 0.0000000 0.1585366), wk = 0.0025126 k( 151) = ( 0.0000000 0.0000000 0.1707317), wk = 0.0025126 k( 152) = ( 0.0000000 0.0000000 0.1829268), wk = 0.0025126 k( 153) = ( 0.0000000 0.0000000 0.1951220), wk = 0.0025126 k( 154) = ( 0.0000000 0.0000000 0.2073171), wk = 0.0025126 k( 155) = ( 0.0000000 0.0000000 0.2195122), wk = 0.0025126 k( 156) = ( 0.0000000 0.0000000 0.2317073), wk = 0.0025126 k( 157) = ( 0.0000000 0.0000000 0.2439024), wk = 0.0025126 k( 158) = ( 0.0000000 0.0000000 0.2560976), wk = 0.0025126 k( 159) = ( 0.0000000 0.0000000 0.2682927), wk = 0.0025126 k( 160) = ( 0.0000000 0.0000000 0.2804878), wk = 0.0025126 k( 161) = ( 0.0000000 0.0000000 0.2926829), wk = 0.0025126 k( 162) = ( 0.0000000 0.0000000 0.3048781), wk = 0.0025126 k( 163) = ( 0.0000000 0.0000000 0.3170732), wk = 0.0025126 k( 164) = ( 0.0000000 0.0000000 0.3292683), wk = 0.0025126 k( 165) = ( 0.0000000 0.0000000 0.3414634), wk = 0.0025126 k( 166) = ( 0.0000000 0.0000000 0.3536585), wk = 0.0025126 k( 167) = ( 0.0000000 0.0000000 0.3658537), wk = 0.0025126 k( 168) = ( 0.0000000 0.0000000 0.3780488), wk = 0.0025126 k( 169) = ( 0.0000000 0.0000000 0.3902439), wk = 0.0025126 k( 170) = ( 0.0000000 0.0000000 0.4024390), wk = 0.0025126 k( 171) = ( 0.0000000 0.0000000 0.4146341), wk = 0.0025126 k( 172) = ( 0.0000000 0.0000000 0.4268293), wk = 0.0025126 k( 173) = ( 0.0000000 0.0000000 0.4390244), wk = 0.0025126 k( 174) = ( 0.0000000 0.0000000 0.4512195), wk = 0.0025126 k( 175) = ( 0.0000000 0.0000000 0.4634146), wk = 0.0025126 k( 176) = ( 0.0000000 0.0000000 0.4756098), wk = 0.0025126 k( 177) = ( 0.0000000 0.0000000 0.4878049), wk = 0.0025126 k( 178) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025126 k( 179) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025126 k( 180) = ( 0.0102041 0.0000000 0.5000000), wk = 0.0025126 k( 181) = ( 0.0204082 0.0000000 0.5000000), wk = 0.0025126 k( 182) = ( 0.0306122 0.0000000 0.5000000), wk = 0.0025126 k( 183) = ( 0.0408163 0.0000000 0.5000000), wk = 0.0025126 k( 184) = ( 0.0510204 0.0000000 0.5000000), wk = 0.0025126 k( 185) = ( 0.0612245 0.0000000 0.5000000), wk = 0.0025126 k( 186) = ( 0.0714286 0.0000000 0.5000000), wk = 0.0025126 k( 187) = ( 0.0816327 0.0000000 0.5000000), wk = 0.0025126 k( 188) = ( 0.0918367 0.0000000 0.5000000), wk = 0.0025126 k( 189) = ( 0.1020408 0.0000000 0.5000000), wk = 0.0025126 k( 190) = ( 0.1122449 0.0000000 0.5000000), wk = 0.0025126 k( 191) = ( 0.1224490 0.0000000 0.5000000), wk = 0.0025126 k( 192) = ( 0.1326531 0.0000000 0.5000000), wk = 0.0025126 k( 193) = ( 0.1428571 0.0000000 0.5000000), wk = 0.0025126 k( 194) = ( 0.1530612 0.0000000 0.5000000), wk = 0.0025126 k( 195) = ( 0.1632653 0.0000000 0.5000000), wk = 0.0025126 k( 196) = ( 0.1734694 0.0000000 0.5000000), wk = 0.0025126 k( 197) = ( 0.1836735 0.0000000 0.5000000), wk = 0.0025126 k( 198) = ( 0.1938776 0.0000000 0.5000000), wk = 0.0025126 k( 199) = ( 0.2040816 0.0000000 0.5000000), wk = 0.0025126 k( 200) = ( 0.2142857 0.0000000 0.5000000), wk = 0.0025126 k( 201) = ( 0.2244898 0.0000000 0.5000000), wk = 0.0025126 k( 202) = ( 0.2346939 0.0000000 0.5000000), wk = 0.0025126 k( 203) = ( 0.2448980 0.0000000 0.5000000), wk = 0.0025126 k( 204) = ( 0.2551020 0.0000000 0.5000000), wk = 0.0025126 k( 205) = ( 0.2653061 0.0000000 0.5000000), wk = 0.0025126 k( 206) = ( 0.2755102 0.0000000 0.5000000), wk = 0.0025126 k( 207) = ( 0.2857143 0.0000000 0.5000000), wk = 0.0025126 k( 208) = ( 0.2959184 -0.0000000 0.5000000), wk = 0.0025126 k( 209) = ( 0.3061224 0.0000000 0.5000000), wk = 0.0025126 k( 210) = ( 0.3163265 0.0000000 0.5000000), wk = 0.0025126 k( 211) = ( 0.3265306 0.0000000 0.5000000), wk = 0.0025126 k( 212) = ( 0.3367347 0.0000000 0.5000000), wk = 0.0025126 k( 213) = ( 0.3469388 0.0000000 0.5000000), wk = 0.0025126 k( 214) = ( 0.3571429 0.0000000 0.5000000), wk = 0.0025126 k( 215) = ( 0.3673469 0.0000000 0.5000000), wk = 0.0025126 k( 216) = ( 0.3775510 0.0000000 0.5000000), wk = 0.0025126 k( 217) = ( 0.3877551 0.0000000 0.5000000), wk = 0.0025126 k( 218) = ( 0.3979592 0.0000000 0.5000000), wk = 0.0025126 k( 219) = ( 0.4081633 0.0000000 0.5000000), wk = 0.0025126 k( 220) = ( 0.4183674 0.0000000 0.5000000), wk = 0.0025126 k( 221) = ( 0.4285714 0.0000000 0.5000000), wk = 0.0025126 k( 222) = ( 0.4387755 0.0000000 0.5000000), wk = 0.0025126 k( 223) = ( 0.4489796 0.0000000 0.5000000), wk = 0.0025126 k( 224) = ( 0.4591837 0.0000000 0.5000000), wk = 0.0025126 k( 225) = ( 0.4693878 0.0000000 0.5000000), wk = 0.0025126 k( 226) = ( 0.4795918 -0.0000000 0.5000000), wk = 0.0025126 k( 227) = ( 0.4897959 0.0000000 0.5000000), wk = 0.0025126 k( 228) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025126 k( 229) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025126 k( 230) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0025126 k( 231) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0025126 k( 232) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0025126 k( 233) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0025126 k( 234) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0025126 k( 235) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0025126 k( 236) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0025126 k( 237) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0025126 k( 238) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0025126 k( 239) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0025126 k( 240) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0025126 k( 241) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0025126 k( 242) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0025126 k( 243) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0025126 k( 244) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0025126 k( 245) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0025126 k( 246) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0025126 k( 247) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0025126 k( 248) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0025126 k( 249) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0025126 k( 250) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0025126 k( 251) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0025126 k( 252) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0025126 k( 253) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0025126 k( 254) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0025126 k( 255) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0025126 k( 256) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0025126 k( 257) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025126 k( 258) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025126 k( 259) = ( 0.3273810 0.3273810 0.5000000), wk = 0.0025126 k( 260) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0025126 k( 261) = ( 0.3154762 0.3154762 0.5000000), wk = 0.0025126 k( 262) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0025126 k( 263) = ( 0.3035714 0.3035714 0.5000000), wk = 0.0025126 k( 264) = ( 0.2976190 0.2976191 0.5000000), wk = 0.0025126 k( 265) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0025126 k( 266) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0025126 k( 267) = ( 0.2797619 0.2797619 0.5000000), wk = 0.0025126 k( 268) = ( 0.2738095 0.2738095 0.5000000), wk = 0.0025126 k( 269) = ( 0.2678571 0.2678571 0.5000000), wk = 0.0025126 k( 270) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0025126 k( 271) = ( 0.2559524 0.2559524 0.5000000), wk = 0.0025126 k( 272) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0025126 k( 273) = ( 0.2440476 0.2440476 0.5000000), wk = 0.0025126 k( 274) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0025126 k( 275) = ( 0.2321429 0.2321429 0.5000000), wk = 0.0025126 k( 276) = ( 0.2261905 0.2261905 0.5000000), wk = 0.0025126 k( 277) = ( 0.2202381 0.2202381 0.5000000), wk = 0.0025126 k( 278) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0025126 k( 279) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0025126 k( 280) = ( 0.2023810 0.2023810 0.5000000), wk = 0.0025126 k( 281) = ( 0.1964286 0.1964286 0.5000000), wk = 0.0025126 k( 282) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0025126 k( 283) = ( 0.1845238 0.1845238 0.5000000), wk = 0.0025126 k( 284) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0025126 k( 285) = ( 0.1726190 0.1726191 0.5000000), wk = 0.0025126 k( 286) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0025126 k( 287) = ( 0.1607143 0.1607143 0.5000000), wk = 0.0025126 k( 288) = ( 0.1547619 0.1547619 0.5000000), wk = 0.0025126 k( 289) = ( 0.1488095 0.1488095 0.5000000), wk = 0.0025126 k( 290) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0025126 k( 291) = ( 0.1369048 0.1369048 0.5000000), wk = 0.0025126 k( 292) = ( 0.1309524 0.1309524 0.5000000), wk = 0.0025126 k( 293) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0025126 k( 294) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0025126 k( 295) = ( 0.1130952 0.1130952 0.5000000), wk = 0.0025126 k( 296) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0025126 k( 297) = ( 0.1011905 0.1011905 0.5000000), wk = 0.0025126 k( 298) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0025126 k( 299) = ( 0.0892857 0.0892857 0.5000000), wk = 0.0025126 k( 300) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0025126 k( 301) = ( 0.0773810 0.0773810 0.5000000), wk = 0.0025126 k( 302) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0025126 k( 303) = ( 0.0654762 0.0654762 0.5000000), wk = 0.0025126 k( 304) = ( 0.0595238 0.0595238 0.5000000), wk = 0.0025126 k( 305) = ( 0.0535714 0.0535714 0.5000000), wk = 0.0025126 k( 306) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0025126 k( 307) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0025126 k( 308) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0025126 k( 309) = ( 0.0297619 0.0297619 0.5000000), wk = 0.0025126 k( 310) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0025126 k( 311) = ( 0.0178571 0.0178571 0.5000000), wk = 0.0025126 k( 312) = ( 0.0119048 0.0119048 0.5000000), wk = 0.0025126 k( 313) = ( 0.0059524 0.0059524 0.5000000), wk = 0.0025126 k( 314) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025126 k( 315) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025126 k( 316) = ( 0.5000000 0.0000000 0.4878049), wk = 0.0025126 k( 317) = ( 0.5000000 0.0000000 0.4756098), wk = 0.0025126 k( 318) = ( 0.5000000 0.0000000 0.4634146), wk = 0.0025126 k( 319) = ( 0.5000000 0.0000000 0.4512195), wk = 0.0025126 k( 320) = ( 0.5000000 0.0000000 0.4390244), wk = 0.0025126 k( 321) = ( 0.5000000 0.0000000 0.4268293), wk = 0.0025126 k( 322) = ( 0.5000000 0.0000000 0.4146341), wk = 0.0025126 k( 323) = ( 0.5000000 0.0000000 0.4024390), wk = 0.0025126 k( 324) = ( 0.5000000 0.0000000 0.3902439), wk = 0.0025126 k( 325) = ( 0.5000000 0.0000000 0.3780488), wk = 0.0025126 k( 326) = ( 0.5000000 0.0000000 0.3658537), wk = 0.0025126 k( 327) = ( 0.5000000 0.0000000 0.3536585), wk = 0.0025126 k( 328) = ( 0.5000000 0.0000000 0.3414634), wk = 0.0025126 k( 329) = ( 0.5000000 0.0000000 0.3292683), wk = 0.0025126 k( 330) = ( 0.5000000 0.0000000 0.3170732), wk = 0.0025126 k( 331) = ( 0.5000000 0.0000000 0.3048781), wk = 0.0025126 k( 332) = ( 0.5000000 0.0000000 0.2926829), wk = 0.0025126 k( 333) = ( 0.5000000 0.0000000 0.2804878), wk = 0.0025126 k( 334) = ( 0.5000000 0.0000000 0.2682927), wk = 0.0025126 k( 335) = ( 0.5000000 0.0000000 0.2560976), wk = 0.0025126 k( 336) = ( 0.5000000 0.0000000 0.2439024), wk = 0.0025126 k( 337) = ( 0.5000000 0.0000000 0.2317073), wk = 0.0025126 k( 338) = ( 0.5000000 0.0000000 0.2195122), wk = 0.0025126 k( 339) = ( 0.5000000 0.0000000 0.2073171), wk = 0.0025126 k( 340) = ( 0.5000000 0.0000000 0.1951219), wk = 0.0025126 k( 341) = ( 0.5000000 0.0000000 0.1829268), wk = 0.0025126 k( 342) = ( 0.5000000 0.0000000 0.1707317), wk = 0.0025126 k( 343) = ( 0.5000000 0.0000000 0.1585366), wk = 0.0025126 k( 344) = ( 0.5000000 0.0000000 0.1463415), wk = 0.0025126 k( 345) = ( 0.5000000 0.0000000 0.1341463), wk = 0.0025126 k( 346) = ( 0.5000000 0.0000000 0.1219512), wk = 0.0025126 k( 347) = ( 0.5000000 0.0000000 0.1097561), wk = 0.0025126 k( 348) = ( 0.5000000 0.0000000 0.0975610), wk = 0.0025126 k( 349) = ( 0.5000000 0.0000000 0.0853658), wk = 0.0025126 k( 350) = ( 0.5000000 0.0000000 0.0731707), wk = 0.0025126 k( 351) = ( 0.5000000 0.0000000 0.0609756), wk = 0.0025126 k( 352) = ( 0.5000000 0.0000000 0.0487805), wk = 0.0025126 k( 353) = ( 0.5000000 0.0000000 0.0365854), wk = 0.0025126 k( 354) = ( 0.5000000 0.0000000 0.0243902), wk = 0.0025126 k( 355) = ( 0.5000000 0.0000000 0.0121951), wk = 0.0025126 k( 356) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025126 k( 357) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025126 k( 358) = ( 0.3333333 0.3333333 0.0121951), wk = 0.0025126 k( 359) = ( 0.3333333 0.3333333 0.0243902), wk = 0.0025126 k( 360) = ( 0.3333333 0.3333333 0.0365854), wk = 0.0025126 k( 361) = ( 0.3333333 0.3333333 0.0487805), wk = 0.0025126 k( 362) = ( 0.3333333 0.3333333 0.0609756), wk = 0.0025126 k( 363) = ( 0.3333333 0.3333333 0.0731707), wk = 0.0025126 k( 364) = ( 0.3333333 0.3333333 0.0853658), wk = 0.0025126 k( 365) = ( 0.3333333 0.3333333 0.0975610), wk = 0.0025126 k( 366) = ( 0.3333333 0.3333333 0.1097561), wk = 0.0025126 k( 367) = ( 0.3333333 0.3333333 0.1219512), wk = 0.0025126 k( 368) = ( 0.3333333 0.3333333 0.1341463), wk = 0.0025126 k( 369) = ( 0.3333333 0.3333333 0.1463415), wk = 0.0025126 k( 370) = ( 0.3333333 0.3333333 0.1585366), wk = 0.0025126 k( 371) = ( 0.3333333 0.3333333 0.1707317), wk = 0.0025126 k( 372) = ( 0.3333333 0.3333333 0.1829268), wk = 0.0025126 k( 373) = ( 0.3333333 0.3333333 0.1951219), wk = 0.0025126 k( 374) = ( 0.3333333 0.3333333 0.2073171), wk = 0.0025126 k( 375) = ( 0.3333333 0.3333333 0.2195122), wk = 0.0025126 k( 376) = ( 0.3333333 0.3333333 0.2317073), wk = 0.0025126 k( 377) = ( 0.3333333 0.3333333 0.2439024), wk = 0.0025126 k( 378) = ( 0.3333333 0.3333333 0.2560976), wk = 0.0025126 k( 379) = ( 0.3333333 0.3333333 0.2682927), wk = 0.0025126 k( 380) = ( 0.3333333 0.3333333 0.2804878), wk = 0.0025126 k( 381) = ( 0.3333333 0.3333333 0.2926829), wk = 0.0025126 k( 382) = ( 0.3333333 0.3333333 0.3048781), wk = 0.0025126 k( 383) = ( 0.3333333 0.3333333 0.3170732), wk = 0.0025126 k( 384) = ( 0.3333333 0.3333333 0.3292683), wk = 0.0025126 k( 385) = ( 0.3333333 0.3333333 0.3414634), wk = 0.0025126 k( 386) = ( 0.3333333 0.3333333 0.3536585), wk = 0.0025126 k( 387) = ( 0.3333333 0.3333333 0.3658537), wk = 0.0025126 k( 388) = ( 0.3333333 0.3333333 0.3780488), wk = 0.0025126 k( 389) = ( 0.3333333 0.3333333 0.3902439), wk = 0.0025126 k( 390) = ( 0.3333333 0.3333333 0.4024390), wk = 0.0025126 k( 391) = ( 0.3333333 0.3333333 0.4146341), wk = 0.0025126 k( 392) = ( 0.3333333 0.3333333 0.4268293), wk = 0.0025126 k( 393) = ( 0.3333333 0.3333333 0.4390244), wk = 0.0025126 k( 394) = ( 0.3333333 0.3333333 0.4512195), wk = 0.0025126 k( 395) = ( 0.3333333 0.3333333 0.4634146), wk = 0.0025126 k( 396) = ( 0.3333333 0.3333333 0.4756098), wk = 0.0025126 k( 397) = ( 0.3333333 0.3333333 0.4878049), wk = 0.0025126 k( 398) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025126 Dense grid: 23769 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13495 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 26) NL pseudopotentials 0.04 Mb ( 38, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 495) G-vector shells 0.00 Mb ( 257) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 76, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./ZrTe.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.6 secs Computing kpt #: 2 total cpu time spent up to now is 42.0 secs Computing kpt #: 3 total cpu time spent up to now is 42.4 secs Computing kpt #: 4 total cpu time spent up to now is 42.8 secs Computing kpt #: 5 total cpu time spent up to now is 43.2 secs Computing kpt #: 6 total cpu time spent up to now is 43.6 secs Computing kpt #: 7 total cpu time spent up to now is 44.0 secs Computing kpt #: 8 total cpu time spent up to now is 44.3 secs Computing kpt #: 9 total cpu time spent up to now is 44.6 secs Computing kpt #: 10 total cpu time spent up to now is 45.0 secs Computing kpt #: 11 total cpu time spent up to now is 45.3 secs Computing kpt #: 12 total cpu time spent up to now is 45.6 secs Computing kpt #: 13 total cpu time spent up to now is 45.9 secs Computing kpt #: 14 total cpu time spent up to now is 46.2 secs Computing kpt #: 15 total cpu time spent up to now is 46.5 secs Computing kpt #: 16 total cpu time spent up to now is 46.8 secs Computing kpt #: 17 total cpu time spent up to now is 47.1 secs Computing kpt #: 18 total cpu time spent up to now is 47.4 secs Computing kpt #: 19 total cpu time spent up to now is 47.7 secs Computing kpt #: 20 total cpu time spent up to now is 48.0 secs Computing kpt #: 21 total cpu time spent up to now is 48.2 secs Computing kpt #: 22 total cpu time spent up to now is 48.5 secs Computing kpt #: 23 total cpu time spent up to now is 48.8 secs Computing kpt #: 24 total cpu time spent up to now is 49.1 secs Computing kpt #: 25 total cpu time spent up to now is 49.4 secs Computing kpt #: 26 total cpu time spent up to now is 49.7 secs Computing kpt #: 27 total cpu time spent up to now is 50.0 secs Computing kpt #: 28 total cpu time spent up to now is 50.3 secs Computing kpt #: 29 total cpu time spent up to now is 50.5 secs Computing kpt #: 30 total cpu time spent up to now is 50.8 secs Computing kpt #: 31 total cpu time spent up to now is 51.3 secs Computing kpt #: 32 total cpu time spent up to now is 51.6 secs Computing kpt #: 33 total cpu time spent up to now is 52.0 secs Computing kpt #: 34 total cpu time spent up to now is 52.3 secs Computing kpt #: 35 total cpu time spent up to now is 52.8 secs Computing kpt #: 36 total cpu time spent up to now is 53.0 secs Computing kpt #: 37 total cpu time spent up to now is 53.4 secs Computing kpt #: 38 total cpu time spent up to now is 53.7 secs Computing kpt #: 39 total cpu time spent up to now is 54.0 secs Computing kpt #: 40 total cpu time spent up to now is 54.3 secs Computing kpt #: 41 total cpu time spent up to now is 54.6 secs Computing kpt #: 42 total cpu time spent up to now is 54.9 secs Computing kpt #: 43 total cpu time spent up to now is 55.2 secs Computing kpt #: 44 total cpu time spent up to now is 55.5 secs Computing kpt #: 45 total cpu time spent up to now is 55.9 secs Computing kpt #: 46 total cpu time spent up to now is 56.3 secs Computing kpt #: 47 total cpu time spent up to now is 56.6 secs Computing kpt #: 48 total cpu time spent up to now is 57.0 secs Computing kpt #: 49 total cpu time spent up to now is 57.3 secs Computing kpt #: 50 total cpu time spent up to now is 57.6 secs Computing kpt #: 51 total cpu time spent up to now is 58.0 secs Computing kpt #: 52 total cpu time spent up to now is 58.3 secs Computing kpt #: 53 total cpu time spent up to now is 58.6 secs Computing kpt #: 54 total cpu time spent up to now is 59.0 secs Computing kpt #: 55 total cpu time spent up to now is 59.4 secs Computing kpt #: 56 total cpu time spent up to now is 59.8 secs Computing kpt #: 57 total cpu time spent up to now is 60.2 secs Computing kpt #: 58 total cpu time spent up to now is 60.6 secs Computing kpt #: 59 total cpu time spent up to now is 61.0 secs Computing kpt #: 60 total cpu time spent up to now is 61.4 secs Computing kpt #: 61 total cpu time spent up to now is 61.8 secs Computing kpt #: 62 total cpu time spent up to now is 62.2 secs Computing kpt #: 63 total cpu time spent up to now is 62.5 secs Computing kpt #: 64 total cpu time spent up to now is 62.9 secs Computing kpt #: 65 total cpu time spent up to now is 63.3 secs Computing kpt #: 66 total cpu time spent up to now is 63.6 secs Computing kpt #: 67 total cpu time spent up to now is 63.9 secs Computing kpt #: 68 total cpu time spent up to now is 64.2 secs Computing kpt #: 69 total cpu time spent up to now is 64.5 secs Computing kpt #: 70 total cpu time spent up to now is 64.9 secs Computing kpt #: 71 total cpu time spent up to now is 65.2 secs Computing kpt #: 72 total cpu time spent up to now is 65.6 secs Computing kpt #: 73 total cpu time spent up to now is 66.0 secs Computing kpt #: 74 total cpu time spent up to now is 66.3 secs Computing kpt #: 75 total cpu time spent up to now is 66.7 secs Computing kpt #: 76 total cpu time spent up to now is 67.3 secs Computing kpt #: 77 total cpu time spent up to now is 67.9 secs Computing kpt #: 78 total cpu time spent up to now is 68.3 secs Computing kpt #: 79 total cpu time spent up to now is 68.7 secs Computing kpt #: 80 total cpu time spent up to now is 69.0 secs Computing kpt #: 81 total cpu time spent up to now is 69.3 secs Computing kpt #: 82 total cpu time spent up to now is 69.6 secs Computing kpt #: 83 total cpu time spent up to now is 69.9 secs Computing kpt #: 84 total cpu time spent up to now is 70.2 secs Computing kpt #: 85 total cpu time spent up to now is 70.7 secs Computing kpt #: 86 total cpu time spent up to now is 71.0 secs Computing kpt #: 87 total cpu time spent up to now is 71.3 secs Computing kpt #: 88 total cpu time spent up to now is 71.7 secs Computing kpt #: 89 total cpu time spent up to now is 72.0 secs Computing kpt #: 90 total cpu time spent up to now is 72.3 secs Computing kpt #: 91 total cpu time spent up to now is 72.6 secs Computing kpt #: 92 total cpu time spent up to now is 73.1 secs Computing kpt #: 93 total cpu time spent up to now is 73.4 secs Computing kpt #: 94 total cpu time spent up to now is 73.8 secs Computing kpt #: 95 total cpu time spent up to now is 74.2 secs Computing kpt #: 96 total cpu time spent up to now is 74.6 secs Computing kpt #: 97 total cpu time spent up to now is 75.0 secs Computing kpt #: 98 total cpu time spent up to now is 75.5 secs Computing kpt #: 99 total cpu time spent up to now is 75.8 secs Computing kpt #: 100 total cpu time spent up to now is 76.1 secs Computing kpt #: 101 total cpu time spent up to now is 76.6 secs Computing kpt #: 102 total cpu time spent up to now is 76.9 secs Computing kpt #: 103 total cpu time spent up to now is 77.2 secs Computing kpt #: 104 total cpu time spent up to now is 77.6 secs Computing kpt #: 105 total cpu time spent up to now is 77.9 secs Computing kpt #: 106 total cpu time spent up to now is 78.2 secs Computing kpt #: 107 total cpu time spent up to now is 78.5 secs Computing kpt #: 108 total cpu time spent up to now is 78.8 secs Computing kpt #: 109 total cpu time spent up to now is 79.1 secs Computing kpt #: 110 total cpu time spent up to now is 79.3 secs Computing kpt #: 111 total cpu time spent up to now is 79.6 secs Computing kpt #: 112 total cpu time spent up to now is 79.9 secs Computing kpt #: 113 total cpu time spent up to now is 80.2 secs Computing kpt #: 114 total cpu time spent up to now is 80.5 secs Computing kpt #: 115 total cpu time spent up to now is 80.8 secs Computing kpt #: 116 total cpu time spent up to now is 81.1 secs Computing kpt #: 117 total cpu time spent up to now is 81.5 secs Computing kpt #: 118 total cpu time spent up to now is 82.2 secs Computing kpt #: 119 total cpu time spent up to now is 82.8 secs Computing kpt #: 120 total cpu time spent up to now is 83.3 secs Computing kpt #: 121 total cpu time spent up to now is 84.1 secs Computing kpt #: 122 total cpu time spent up to now is 84.8 secs Computing kpt #: 123 total cpu time spent up to now is 85.7 secs Computing kpt #: 124 total cpu time spent up to now is 86.0 secs Computing kpt #: 125 total cpu time spent up to now is 86.4 secs Computing kpt #: 126 total cpu time spent up to now is 86.7 secs Computing kpt #: 127 total cpu time spent up to now is 87.3 secs Computing kpt #: 128 total cpu time spent up to now is 87.6 secs Computing kpt #: 129 total cpu time spent up to now is 88.0 secs Computing kpt #: 130 total cpu time spent up to now is 88.5 secs Computing kpt #: 131 total cpu time spent up to now is 88.9 secs Computing kpt #: 132 total cpu time spent up to now is 89.2 secs Computing kpt #: 133 total cpu time spent up to now is 90.0 secs Computing kpt #: 134 total cpu time spent up to now is 90.4 secs Computing kpt #: 135 total cpu time spent up to now is 90.7 secs Computing kpt #: 136 total cpu time spent up to now is 91.1 secs Computing kpt #: 137 total cpu time spent up to now is 91.8 secs Computing kpt #: 138 total cpu time spent up to now is 92.3 secs Computing kpt #: 139 total cpu time spent up to now is 92.6 secs Computing kpt #: 140 total cpu time spent up to now is 93.0 secs Computing kpt #: 141 total cpu time spent up to now is 93.8 secs Computing kpt #: 142 total cpu time spent up to now is 94.2 secs Computing kpt #: 143 total cpu time spent up to now is 94.6 secs Computing kpt #: 144 total cpu time spent up to now is 94.9 secs Computing kpt #: 145 total cpu time spent up to now is 95.6 secs Computing kpt #: 146 total cpu time spent up to now is 96.1 secs Computing kpt #: 147 total cpu time spent up to now is 96.5 secs Computing kpt #: 148 total cpu time spent up to now is 96.9 secs Computing kpt #: 149 total cpu time spent up to now is 97.4 secs Computing kpt #: 150 total cpu time spent up to now is 97.8 secs Computing kpt #: 151 total cpu time spent up to now is 98.2 secs Computing kpt #: 152 total cpu time spent up to now is 98.7 secs Computing kpt #: 153 total cpu time spent up to now is 99.1 secs Computing kpt #: 154 total cpu time spent up to now is 99.5 secs Computing kpt #: 155 total cpu time spent up to now is 99.8 secs Computing kpt #: 156 total cpu time spent up to now is 100.1 secs Computing kpt #: 157 total cpu time spent up to now is 100.4 secs Computing kpt #: 158 total cpu time spent up to now is 100.7 secs Computing kpt #: 159 total cpu time spent up to now is 101.0 secs Computing kpt #: 160 total cpu time spent up to now is 101.3 secs Computing kpt #: 161 total cpu time spent up to now is 101.6 secs Computing kpt #: 162 total cpu time spent up to now is 101.8 secs Computing kpt #: 163 total cpu time spent up to now is 102.1 secs Computing kpt #: 164 total cpu time spent up to now is 102.4 secs Computing kpt #: 165 total cpu time spent up to now is 102.8 secs Computing kpt #: 166 total cpu time spent up to now is 103.1 secs Computing kpt #: 167 total cpu time spent up to now is 103.6 secs Computing kpt #: 168 total cpu time spent up to now is 103.9 secs Computing kpt #: 169 total cpu time spent up to now is 104.2 secs Computing kpt #: 170 total cpu time spent up to now is 104.7 secs Computing kpt #: 171 total cpu time spent up to now is 105.2 secs Computing kpt #: 172 total cpu time spent up to now is 105.6 secs Computing kpt #: 173 total cpu time spent up to now is 106.1 secs Computing kpt #: 174 total cpu time spent up to now is 106.7 secs Computing kpt #: 175 total cpu time spent up to now is 107.0 secs Computing kpt #: 176 total cpu time spent up to now is 107.2 secs Computing kpt #: 177 total cpu time spent up to now is 107.5 secs Computing kpt #: 178 total cpu time spent up to now is 107.8 secs Computing kpt #: 179 total cpu time spent up to now is 108.0 secs Computing kpt #: 180 total cpu time spent up to now is 108.3 secs Computing kpt #: 181 total cpu time spent up to now is 108.9 secs Computing kpt #: 182 total cpu time spent up to now is 109.4 secs Computing kpt #: 183 total cpu time spent up to now is 109.7 secs Computing kpt #: 184 total cpu time spent up to now is 110.0 secs Computing kpt #: 185 total cpu time spent up to now is 110.3 secs Computing kpt #: 186 total cpu time spent up to now is 110.6 secs Computing kpt #: 187 total cpu time spent up to now is 110.8 secs Computing kpt #: 188 total cpu time spent up to now is 111.1 secs Computing kpt #: 189 total cpu time spent up to now is 111.4 secs Computing kpt #: 190 total cpu time spent up to now is 111.7 secs Computing kpt #: 191 total cpu time spent up to now is 111.9 secs Computing kpt #: 192 total cpu time spent up to now is 112.1 secs Computing kpt #: 193 total cpu time spent up to now is 112.4 secs Computing kpt #: 194 total cpu time spent up to now is 112.6 secs Computing kpt #: 195 total cpu time spent up to now is 112.9 secs Computing kpt #: 196 total cpu time spent up to now is 113.5 secs Computing kpt #: 197 total cpu time spent up to now is 114.0 secs Computing kpt #: 198 total cpu time spent up to now is 114.2 secs Computing kpt #: 199 total cpu time spent up to now is 114.5 secs Computing kpt #: 200 total cpu time spent up to now is 114.8 secs Computing kpt #: 201 total cpu time spent up to now is 115.1 secs Computing kpt #: 202 total cpu time spent up to now is 115.4 secs Computing kpt #: 203 total cpu time spent up to now is 115.8 secs Computing kpt #: 204 total cpu time spent up to now is 116.1 secs Computing kpt #: 205 total cpu time spent up to now is 116.3 secs Computing kpt #: 206 total cpu time spent up to now is 116.8 secs Computing kpt #: 207 total cpu time spent up to now is 117.1 secs Computing kpt #: 208 total cpu time spent up to now is 117.3 secs Computing kpt #: 209 total cpu time spent up to now is 117.7 secs Computing kpt #: 210 total cpu time spent up to now is 118.0 secs Computing kpt #: 211 total cpu time spent up to now is 118.4 secs Computing kpt #: 212 total cpu time spent up to now is 118.7 secs Computing kpt #: 213 total cpu time spent up to now is 119.1 secs Computing kpt #: 214 total cpu time spent up to now is 119.5 secs Computing kpt #: 215 total cpu time spent up to now is 119.9 secs Computing kpt #: 216 total cpu time spent up to now is 120.4 secs Computing kpt #: 217 total cpu time spent up to now is 120.8 secs Computing kpt #: 218 total cpu time spent up to now is 121.3 secs Computing kpt #: 219 total cpu time spent up to now is 121.7 secs Computing kpt #: 220 total cpu time spent up to now is 122.2 secs Computing kpt #: 221 total cpu time spent up to now is 122.5 secs Computing kpt #: 222 total cpu time spent up to now is 122.9 secs Computing kpt #: 223 total cpu time spent up to now is 123.3 secs Computing kpt #: 224 total cpu time spent up to now is 123.6 secs Computing kpt #: 225 total cpu time spent up to now is 124.0 secs Computing kpt #: 226 total cpu time spent up to now is 124.4 secs Computing kpt #: 227 total cpu time spent up to now is 124.7 secs Computing kpt #: 228 total cpu time spent up to now is 124.9 secs Computing kpt #: 229 total cpu time spent up to now is 125.2 secs Computing kpt #: 230 total cpu time spent up to now is 125.5 secs Computing kpt #: 231 total cpu time spent up to now is 125.8 secs Computing kpt #: 232 total cpu time spent up to now is 126.1 secs Computing kpt #: 233 total cpu time spent up to now is 126.4 secs Computing kpt #: 234 total cpu time spent up to now is 126.7 secs Computing kpt #: 235 total cpu time spent up to now is 127.0 secs Computing kpt #: 236 total cpu time spent up to now is 127.3 secs Computing kpt #: 237 total cpu time spent up to now is 127.6 secs Computing kpt #: 238 total cpu time spent up to now is 127.9 secs Computing kpt #: 239 total cpu time spent up to now is 128.3 secs Computing kpt #: 240 total cpu time spent up to now is 128.6 secs Computing kpt #: 241 total cpu time spent up to now is 129.1 secs Computing kpt #: 242 total cpu time spent up to now is 129.5 secs Computing kpt #: 243 total cpu time spent up to now is 129.9 secs Computing kpt #: 244 total cpu time spent up to now is 130.3 secs Computing kpt #: 245 total cpu time spent up to now is 130.7 secs Computing kpt #: 246 total cpu time spent up to now is 131.0 secs Computing kpt #: 247 total cpu time spent up to now is 131.3 secs Computing kpt #: 248 total cpu time spent up to now is 131.6 secs Computing kpt #: 249 total cpu time spent up to now is 131.9 secs Computing kpt #: 250 total cpu time spent up to now is 132.2 secs Computing kpt #: 251 total cpu time spent up to now is 132.5 secs Computing kpt #: 252 total cpu time spent up to now is 132.8 secs Computing kpt #: 253 total cpu time spent up to now is 133.3 secs Computing kpt #: 254 total cpu time spent up to now is 133.8 secs Computing kpt #: 255 total cpu time spent up to now is 134.2 secs Computing kpt #: 256 total cpu time spent up to now is 134.5 secs Computing kpt #: 257 total cpu time spent up to now is 134.8 secs Computing kpt #: 258 total cpu time spent up to now is 135.1 secs Computing kpt #: 259 total cpu time spent up to now is 135.5 secs Computing kpt #: 260 total cpu time spent up to now is 135.8 secs Computing kpt #: 261 total cpu time spent up to now is 136.1 secs Computing kpt #: 262 total cpu time spent up to now is 136.5 secs Computing kpt #: 263 total cpu time spent up to now is 136.8 secs Computing kpt #: 264 total cpu time spent up to now is 137.1 secs Computing kpt #: 265 total cpu time spent up to now is 137.4 secs Computing kpt #: 266 total cpu time spent up to now is 137.8 secs Computing kpt #: 267 total cpu time spent up to now is 138.1 secs Computing kpt #: 268 total cpu time spent up to now is 138.4 secs Computing kpt #: 269 total cpu time spent up to now is 138.9 secs Computing kpt #: 270 total cpu time spent up to now is 139.2 secs Computing kpt #: 271 total cpu time spent up to now is 139.5 secs Computing kpt #: 272 total cpu time spent up to now is 140.0 secs Computing kpt #: 273 total cpu time spent up to now is 140.4 secs Computing kpt #: 274 total cpu time spent up to now is 141.1 secs Computing kpt #: 275 total cpu time spent up to now is 141.9 secs Computing kpt #: 276 total cpu time spent up to now is 142.4 secs Computing kpt #: 277 total cpu time spent up to now is 142.8 secs Computing kpt #: 278 total cpu time spent up to now is 143.2 secs Computing kpt #: 279 total cpu time spent up to now is 143.6 secs Computing kpt #: 280 total cpu time spent up to now is 143.9 secs Computing kpt #: 281 total cpu time spent up to now is 144.2 secs Computing kpt #: 282 total cpu time spent up to now is 144.6 secs Computing kpt #: 283 total cpu time spent up to now is 144.9 secs Computing kpt #: 284 total cpu time spent up to now is 145.4 secs Computing kpt #: 285 total cpu time spent up to now is 145.7 secs Computing kpt #: 286 total cpu time spent up to now is 146.0 secs Computing kpt #: 287 total cpu time spent up to now is 146.3 secs Computing kpt #: 288 total cpu time spent up to now is 146.6 secs Computing kpt #: 289 total cpu time spent up to now is 146.9 secs Computing kpt #: 290 total cpu time spent up to now is 147.3 secs Computing kpt #: 291 total cpu time spent up to now is 147.6 secs Computing kpt #: 292 total cpu time spent up to now is 147.9 secs Computing kpt #: 293 total cpu time spent up to now is 148.2 secs Computing kpt #: 294 total cpu time spent up to now is 148.4 secs Computing kpt #: 295 total cpu time spent up to now is 148.7 secs Computing kpt #: 296 total cpu time spent up to now is 148.9 secs Computing kpt #: 297 total cpu time spent up to now is 149.2 secs Computing kpt #: 298 total cpu time spent up to now is 149.5 secs Computing kpt #: 299 total cpu time spent up to now is 149.7 secs Computing kpt #: 300 total cpu time spent up to now is 150.0 secs Computing kpt #: 301 total cpu time spent up to now is 150.2 secs Computing kpt #: 302 total cpu time spent up to now is 150.5 secs Computing kpt #: 303 total cpu time spent up to now is 150.7 secs Computing kpt #: 304 total cpu time spent up to now is 151.0 secs Computing kpt #: 305 total cpu time spent up to now is 151.2 secs Computing kpt #: 306 total cpu time spent up to now is 151.5 secs Computing kpt #: 307 total cpu time spent up to now is 152.1 secs Computing kpt #: 308 total cpu time spent up to now is 152.5 secs Computing kpt #: 309 total cpu time spent up to now is 153.0 secs Computing kpt #: 310 total cpu time spent up to now is 153.7 secs Computing kpt #: 311 total cpu time spent up to now is 154.0 secs Computing kpt #: 312 total cpu time spent up to now is 154.4 secs Computing kpt #: 313 total cpu time spent up to now is 155.1 secs Computing kpt #: 314 total cpu time spent up to now is 155.4 secs Computing kpt #: 315 total cpu time spent up to now is 155.7 secs Computing kpt #: 316 total cpu time spent up to now is 156.1 secs Computing kpt #: 317 total cpu time spent up to now is 156.6 secs Computing kpt #: 318 total cpu time spent up to now is 156.9 secs Computing kpt #: 319 total cpu time spent up to now is 157.3 secs Computing kpt #: 320 total cpu time spent up to now is 157.6 secs Computing kpt #: 321 total cpu time spent up to now is 158.1 secs Computing kpt #: 322 total cpu time spent up to now is 158.5 secs Computing kpt #: 323 total cpu time spent up to now is 158.9 secs Computing kpt #: 324 total cpu time spent up to now is 159.3 secs Computing kpt #: 325 total cpu time spent up to now is 159.8 secs Computing kpt #: 326 total cpu time spent up to now is 160.2 secs Computing kpt #: 327 total cpu time spent up to now is 160.5 secs Computing kpt #: 328 total cpu time spent up to now is 160.9 secs Computing kpt #: 329 total cpu time spent up to now is 161.3 secs Computing kpt #: 330 total cpu time spent up to now is 161.6 secs Computing kpt #: 331 total cpu time spent up to now is 162.0 secs Computing kpt #: 332 total cpu time spent up to now is 162.4 secs Computing kpt #: 333 total cpu time spent up to now is 162.7 secs Computing kpt #: 334 total cpu time spent up to now is 163.1 secs Computing kpt #: 335 total cpu time spent up to now is 163.4 secs Computing kpt #: 336 total cpu time spent up to now is 163.9 secs Computing kpt #: 337 total cpu time spent up to now is 164.3 secs Computing kpt #: 338 total cpu time spent up to now is 164.6 secs Computing kpt #: 339 total cpu time spent up to now is 164.9 secs Computing kpt #: 340 total cpu time spent up to now is 165.3 secs Computing kpt #: 341 total cpu time spent up to now is 165.7 secs Computing kpt #: 342 total cpu time spent up to now is 166.0 secs Computing kpt #: 343 total cpu time spent up to now is 166.5 secs Computing kpt #: 344 total cpu time spent up to now is 166.8 secs Computing kpt #: 345 total cpu time spent up to now is 167.1 secs Computing kpt #: 346 total cpu time spent up to now is 167.4 secs Computing kpt #: 347 total cpu time spent up to now is 167.8 secs Computing kpt #: 348 total cpu time spent up to now is 168.1 secs Computing kpt #: 349 total cpu time spent up to now is 168.4 secs Computing kpt #: 350 total cpu time spent up to now is 168.7 secs Computing kpt #: 351 total cpu time spent up to now is 169.0 secs Computing kpt #: 352 total cpu time spent up to now is 169.3 secs Computing kpt #: 353 total cpu time spent up to now is 169.7 secs Computing kpt #: 354 total cpu time spent up to now is 170.0 secs Computing kpt #: 355 total cpu time spent up to now is 170.3 secs Computing kpt #: 356 total cpu time spent up to now is 170.6 secs Computing kpt #: 357 total cpu time spent up to now is 170.9 secs Computing kpt #: 358 total cpu time spent up to now is 171.3 secs Computing kpt #: 359 total cpu time spent up to now is 171.6 secs Computing kpt #: 360 total cpu time spent up to now is 172.1 secs Computing kpt #: 361 total cpu time spent up to now is 172.5 secs Computing kpt #: 362 total cpu time spent up to now is 173.3 secs Computing kpt #: 363 total cpu time spent up to now is 173.8 secs Computing kpt #: 364 total cpu time spent up to now is 174.3 secs Computing kpt #: 365 total cpu time spent up to now is 174.5 secs Computing kpt #: 366 total cpu time spent up to now is 174.8 secs Computing kpt #: 367 total cpu time spent up to now is 175.1 secs Computing kpt #: 368 total cpu time spent up to now is 175.3 secs Computing kpt #: 369 total cpu time spent up to now is 175.6 secs Computing kpt #: 370 total cpu time spent up to now is 175.9 secs Computing kpt #: 371 total cpu time spent up to now is 176.2 secs Computing kpt #: 372 total cpu time spent up to now is 176.4 secs Computing kpt #: 373 total cpu time spent up to now is 176.7 secs Computing kpt #: 374 total cpu time spent up to now is 177.0 secs Computing kpt #: 375 total cpu time spent up to now is 177.3 secs Computing kpt #: 376 total cpu time spent up to now is 177.7 secs Computing kpt #: 377 total cpu time spent up to now is 178.0 secs Computing kpt #: 378 total cpu time spent up to now is 178.5 secs Computing kpt #: 379 total cpu time spent up to now is 178.9 secs Computing kpt #: 380 total cpu time spent up to now is 179.4 secs Computing kpt #: 381 total cpu time spent up to now is 179.7 secs Computing kpt #: 382 total cpu time spent up to now is 180.2 secs Computing kpt #: 383 total cpu time spent up to now is 180.6 secs Computing kpt #: 384 total cpu time spent up to now is 180.9 secs Computing kpt #: 385 total cpu time spent up to now is 181.3 secs Computing kpt #: 386 total cpu time spent up to now is 181.7 secs Computing kpt #: 387 total cpu time spent up to now is 182.1 secs Computing kpt #: 388 total cpu time spent up to now is 182.5 secs Computing kpt #: 389 total cpu time spent up to now is 183.0 secs Computing kpt #: 390 total cpu time spent up to now is 183.6 secs Computing kpt #: 391 total cpu time spent up to now is 184.5 secs Computing kpt #: 392 total cpu time spent up to now is 185.2 secs Computing kpt #: 393 total cpu time spent up to now is 185.8 secs Computing kpt #: 394 total cpu time spent up to now is 186.5 secs Computing kpt #: 395 total cpu time spent up to now is 187.4 secs Computing kpt #: 396 total cpu time spent up to now is 187.7 secs Computing kpt #: 397 total cpu time spent up to now is 188.4 secs Computing kpt #: 398 total cpu time spent up to now is 189.2 secs ethr = 5.56E-11, avg # of iterations = 19.9 total cpu time spent up to now is 189.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1689 PWs) bands (ev): -36.9670 -36.9670 -16.1932 -16.1932 -14.4908 -14.4908 -14.3632 -14.3632 -1.0669 -1.0669 9.6047 9.6047 10.2189 10.2189 10.2554 10.2554 10.3873 10.3873 13.7639 13.7639 13.8256 13.8256 15.2559 15.2559 15.2815 15.2815 k = 0.0102 0.0059-0.0000 ( 1689 PWs) bands (ev): -36.9670 -36.9670 -16.1933 -16.1933 -14.4908 -14.4908 -14.3633 -14.3633 -1.0657 -1.0657 9.6020 9.6020 10.2072 10.2072 10.2652 10.2652 10.3861 10.3861 13.7651 13.7651 13.8269 13.8269 15.2253 15.2253 15.3052 15.3052 k = 0.0204 0.0118-0.0000 ( 1689 PWs) bands (ev): -36.9670 -36.9670 -16.1934 -16.1934 -14.4909 -14.4909 -14.3637 -14.3637 -1.0620 -1.0620 9.5935 9.5935 10.1847 10.1847 10.2820 10.2820 10.3829 10.3829 13.7682 13.7682 13.8314 13.8314 15.1801 15.1801 15.3286 15.3286 k = 0.0306 0.0177-0.0000 ( 1689 PWs) bands (ev): -36.9669 -36.9669 -16.1937 -16.1937 -14.4910 -14.4910 -14.3644 -14.3644 -1.0560 -1.0560 9.5791 9.5791 10.1581 10.1581 10.2984 10.2984 10.3788 10.3788 13.7714 13.7714 13.8407 13.8407 15.1300 15.1300 15.3404 15.3404 k = 0.0408 0.0236-0.0000 ( 1689 PWs) bands (ev): -36.9668 -36.9668 -16.1940 -16.1940 -14.4912 -14.4912 -14.3653 -14.3653 -1.0475 -1.0475 9.5581 9.5581 10.1289 10.1289 10.3118 10.3118 10.3762 10.3762 13.7730 13.7730 13.8564 13.8564 15.0758 15.0758 15.3408 15.3408 k = 0.0510 0.0295-0.0000 ( 1689 PWs) bands (ev): -36.9667 -36.9667 -16.1945 -16.1945 -14.4915 -14.4915 -14.3665 -14.3665 -1.0367 -1.0367 9.5299 9.5299 10.0975 10.0975 10.3186 10.3186 10.3792 10.3792 13.7722 13.7722 13.8791 13.8791 15.0174 15.0174 15.3325 15.3325 k = 0.0612 0.0353-0.0000 ( 1695 PWs) bands (ev): -36.9666 -36.9666 -16.1950 -16.1950 -14.4918 -14.4918 -14.3679 -14.3679 -1.0235 -1.0235 9.4940 9.4940 10.0647 10.0647 10.3172 10.3172 10.3903 10.3903 13.7692 13.7692 13.9083 13.9083 14.9549 14.9549 15.3178 15.3178 k = 0.0714 0.0412-0.0000 ( 1695 PWs) bands (ev): -36.9664 -36.9664 -16.1957 -16.1957 -14.4921 -14.4921 -14.3695 -14.3695 -1.0079 -1.0079 9.4496 9.4496 10.0310 10.0310 10.3105 10.3105 10.4075 10.4075 13.7644 13.7644 13.9435 13.9435 14.8886 14.8886 15.2986 15.2986 k = 0.0816 0.0471-0.0000 ( 1691 PWs) bands (ev): -36.9662 -36.9662 -16.1964 -16.1964 -14.4926 -14.4926 -14.3714 -14.3714 -0.9901 -0.9901 9.3965 9.3965 9.9968 9.9968 10.3018 10.3018 10.4282 10.4282 13.7582 13.7582 13.9838 13.9838 14.8189 14.8189 15.2762 15.2762 k = 0.0918 0.0530-0.0000 ( 1691 PWs) bands (ev): -36.9660 -36.9660 -16.1973 -16.1973 -14.4931 -14.4931 -14.3734 -14.3734 -0.9699 -0.9699 9.3346 9.3346 9.9627 9.9627 10.2929 10.2929 10.4511 10.4511 13.7507 13.7507 14.0288 14.0288 14.7464 14.7464 15.2513 15.2513 k = 0.1020 0.0589-0.0000 ( 1683 PWs) bands (ev): -36.9657 -36.9657 -16.1982 -16.1982 -14.4936 -14.4936 -14.3757 -14.3757 -0.9475 -0.9475 9.2643 9.2643 9.9286 9.9286 10.2845 10.2845 10.4757 10.4757 13.7422 13.7422 14.0777 14.0777 14.6718 14.6718 15.2249 15.2249 k = 0.1122 0.0648-0.0000 ( 1681 PWs) bands (ev): -36.9654 -36.9654 -16.1992 -16.1992 -14.4942 -14.4942 -14.3781 -14.3781 -0.9230 -0.9230 9.1861 9.1861 9.8946 9.8946 10.2773 10.2773 10.5017 10.5017 13.7328 13.7328 14.1299 14.1299 14.5963 14.5963 15.1973 15.1973 k = 0.1224 0.0707-0.0000 ( 1689 PWs) bands (ev): -36.9652 -36.9652 -16.2003 -16.2003 -14.4949 -14.4949 -14.3807 -14.3807 -0.8963 -0.8963 9.1008 9.1008 9.8606 9.8606 10.2715 10.2715 10.5288 10.5288 13.7225 13.7225 14.1842 14.1842 14.5211 14.5211 15.1692 15.1692 k = 0.1327 0.0766-0.0000 ( 1685 PWs) bands (ev): -36.9649 -36.9649 -16.2014 -16.2014 -14.4956 -14.4956 -14.3835 -14.3835 -0.8675 -0.8675 9.0093 9.0093 9.8265 9.8265 10.2672 10.2672 10.5569 10.5569 13.7115 13.7115 14.2381 14.2381 14.4494 14.4494 15.1410 15.1410 k = 0.1429 0.0825-0.0000 ( 1685 PWs) bands (ev): -36.9646 -36.9646 -16.2027 -16.2027 -14.4964 -14.4964 -14.3864 -14.3864 -0.8366 -0.8366 8.9124 8.9124 9.7921 9.7921 10.2644 10.2644 10.5857 10.5857 13.6998 13.6998 14.2787 14.2787 14.3943 14.3943 15.1132 15.1132 k = 0.1531 0.0884-0.0000 ( 1683 PWs) bands (ev): -36.9642 -36.9642 -16.2040 -16.2040 -14.4973 -14.4973 -14.3894 -14.3894 -0.8039 -0.8039 8.8109 8.8109 9.7575 9.7575 10.2631 10.2631 10.6149 10.6149 13.6875 13.6875 14.2594 14.2594 14.4028 14.4028 15.0862 15.0862 k = 0.1633 0.0943-0.0000 ( 1685 PWs) bands (ev): -36.9639 -36.9639 -16.2053 -16.2053 -14.4983 -14.4983 -14.3925 -14.3925 -0.7692 -0.7692 8.7058 8.7058 9.7226 9.7226 10.2632 10.2632 10.6443 10.6443 13.6747 13.6747 14.1996 14.1996 14.4558 14.4558 15.0605 15.0605 k = 0.1735 0.1002-0.0000 ( 1679 PWs) bands (ev): -36.9635 -36.9635 -16.2068 -16.2068 -14.4993 -14.4993 -14.3956 -14.3956 -0.7327 -0.7327 8.5975 8.5975 9.6875 9.6875 10.2644 10.2644 10.6735 10.6735 13.6615 13.6615 14.1349 14.1349 14.5179 14.5179 15.0365 15.0365 k = 0.1837 0.1060-0.0000 ( 1679 PWs) bands (ev): -36.9631 -36.9631 -16.2082 -16.2082 -14.5005 -14.5005 -14.3988 -14.3988 -0.6945 -0.6945 8.4868 8.4868 9.6522 9.6522 10.2666 10.2666 10.7021 10.7021 13.6479 13.6479 14.0724 14.0724 14.5822 14.5822 15.0147 15.0147 k = 0.1939 0.1119-0.0000 ( 1683 PWs) bands (ev): -36.9628 -36.9628 -16.2098 -16.2098 -14.5017 -14.5017 -14.4021 -14.4021 -0.6547 -0.6547 8.3743 8.3743 9.6169 9.6169 10.2697 10.2697 10.7298 10.7298 13.6339 13.6339 14.0141 14.0141 14.6462 14.6462 14.9962 14.9962 k = 0.2041 0.1178-0.0000 ( 1687 PWs) bands (ev): -36.9624 -36.9624 -16.2113 -16.2113 -14.5030 -14.5030 -14.4053 -14.4053 -0.6133 -0.6133 8.2604 8.2604 9.5817 9.5817 10.2735 10.2735 10.7562 10.7562 13.6197 13.6197 13.9611 13.9611 14.7079 14.7079 14.9824 14.9824 k = 0.2143 0.1237-0.0000 ( 1683 PWs) bands (ev): -36.9620 -36.9620 -16.2130 -16.2130 -14.5044 -14.5044 -14.4085 -14.4085 -0.5706 -0.5706 8.1457 8.1457 9.5467 9.5467 10.2779 10.2779 10.7808 10.7808 13.6054 13.6054 13.9144 13.9144 14.7638 14.7638 14.9765 14.9765 k = 0.2245 0.1296-0.0000 ( 1683 PWs) bands (ev): -36.9616 -36.9616 -16.2146 -16.2146 -14.5058 -14.5058 -14.4116 -14.4116 -0.5265 -0.5265 8.0305 8.0305 9.5120 9.5120 10.2826 10.2826 10.8032 10.8032 13.5909 13.5909 13.8748 13.8748 14.8076 14.8076 14.9843 14.9843 k = 0.2347 0.1355-0.0000 ( 1683 PWs) bands (ev): -36.9612 -36.9612 -16.2163 -16.2163 -14.5074 -14.5074 -14.4148 -14.4148 -0.4812 -0.4812 7.9152 7.9152 9.4778 9.4778 10.2876 10.2876 10.8231 10.8231 13.5763 13.5763 13.8428 13.8428 14.8331 14.8331 15.0119 15.0119 k = 0.2449 0.1414-0.0000 ( 1683 PWs) bands (ev): -36.9608 -36.9608 -16.2179 -16.2179 -14.5091 -14.5091 -14.4178 -14.4178 -0.4349 -0.4349 7.8004 7.8004 9.4442 9.4442 10.2927 10.2927 10.8401 10.8401 13.5618 13.5618 13.8190 13.8190 14.8424 14.8424 15.0566 15.0566 k = 0.2551 0.1473-0.0000 ( 1683 PWs) bands (ev): -36.9603 -36.9603 -16.2196 -16.2196 -14.5108 -14.5108 -14.4207 -14.4207 -0.3877 -0.3877 7.6862 7.6862 9.4112 9.4112 10.2979 10.2979 10.8539 10.8539 13.5473 13.5473 13.8039 13.8039 14.8434 14.8434 15.1104 15.1104 k = 0.2653 0.1532-0.0000 ( 1679 PWs) bands (ev): -36.9599 -36.9599 -16.2213 -16.2213 -14.5127 -14.5127 -14.4235 -14.4235 -0.3397 -0.3397 7.5730 7.5730 9.3790 9.3790 10.3031 10.3031 10.8643 10.8643 13.5329 13.5329 13.7979 13.7979 14.8417 14.8417 15.1674 15.1674 k = 0.2755 0.1591-0.0000 ( 1679 PWs) bands (ev): -36.9595 -36.9595 -16.2230 -16.2230 -14.5146 -14.5146 -14.4262 -14.4262 -0.2912 -0.2912 7.4611 7.4611 9.3477 9.3477 10.3081 10.3081 10.8713 10.8713 13.5187 13.5187 13.8011 13.8011 14.8396 14.8396 15.2248 15.2248 k = 0.2857 0.1650-0.0000 ( 1675 PWs) bands (ev): -36.9591 -36.9591 -16.2247 -16.2247 -14.5166 -14.5166 -14.4288 -14.4288 -0.2422 -0.2422 7.3510 7.3510 9.3173 9.3173 10.3129 10.3129 10.8747 10.8747 13.5048 13.5048 13.8136 13.8136 14.8383 14.8383 15.2814 15.2814 k = 0.2959 0.1708-0.0000 ( 1675 PWs) bands (ev): -36.9587 -36.9587 -16.2264 -16.2264 -14.5186 -14.5186 -14.4312 -14.4312 -0.1930 -0.1930 7.2428 7.2428 9.2880 9.2880 10.3175 10.3175 10.8747 10.8747 13.4910 13.4910 13.8353 13.8353 14.8382 14.8382 15.3361 15.3361 k = 0.3061 0.1767-0.0000 ( 1671 PWs) bands (ev): -36.9582 -36.9582 -16.2280 -16.2280 -14.5207 -14.5207 -14.4335 -14.4335 -0.1437 -0.1437 7.1369 7.1369 9.2597 9.2597 10.3218 10.3218 10.8715 10.8715 13.4776 13.4776 13.8661 13.8661 14.8396 14.8396 15.3886 15.3886 k = 0.3163 0.1826-0.0000 ( 1671 PWs) bands (ev): -36.9578 -36.9578 -16.2296 -16.2296 -14.5228 -14.5228 -14.4356 -14.4356 -0.0947 -0.0947 7.0337 7.0337 9.2326 9.2326 10.3258 10.3258 10.8654 10.8654 13.4646 13.4646 13.9056 13.9056 14.8424 14.8424 15.4385 15.4385 k = 0.3265 0.1885-0.0000 ( 1675 PWs) bands (ev): -36.9575 -36.9575 -16.2312 -16.2312 -14.5250 -14.5250 -14.4376 -14.4376 -0.0460 -0.0460 6.9333 6.9333 9.2067 9.2067 10.3295 10.3295 10.8566 10.8566 13.4521 13.4521 13.9534 13.9534 14.8468 14.8468 15.4855 15.4855 k = 0.3367 0.1944-0.0000 ( 1675 PWs) bands (ev): -36.9571 -36.9571 -16.2327 -16.2327 -14.5271 -14.5271 -14.4394 -14.4394 0.0020 0.0020 6.8362 6.8362 9.1821 9.1821 10.3328 10.3328 10.8456 10.8456 13.4399 13.4399 14.0090 14.0090 14.8525 14.8525 15.5294 15.5294 k = 0.3469 0.2003-0.0000 ( 1676 PWs) bands (ev): -36.9568 -36.9568 -16.2341 -16.2341 -14.5292 -14.5292 -14.4411 -14.4411 0.0492 0.0492 6.7426 6.7426 9.1588 9.1588 10.3358 10.3358 10.8328 10.8328 13.4284 13.4284 14.0717 14.0717 14.8594 14.8594 15.5703 15.5703 k = 0.3571 0.2062-0.0000 ( 1676 PWs) bands (ev): -36.9565 -36.9565 -16.2355 -16.2355 -14.5313 -14.5313 -14.4426 -14.4426 0.0952 0.0952 6.6529 6.6529 9.1368 9.1368 10.3384 10.3384 10.8187 10.8187 13.4173 13.4173 14.1410 14.1410 14.8675 14.8675 15.6079 15.6079 k = 0.3673 0.2121-0.0000 ( 1678 PWs) bands (ev): -36.9562 -36.9562 -16.2369 -16.2369 -14.5333 -14.5333 -14.4441 -14.4441 0.1398 0.1398 6.5674 6.5674 9.1162 9.1162 10.3407 10.3407 10.8035 10.8035 13.4069 13.4069 14.2161 14.2161 14.8763 14.8763 15.6423 15.6423 k = 0.3776 0.2180-0.0000 ( 1678 PWs) bands (ev): -36.9559 -36.9559 -16.2381 -16.2381 -14.5353 -14.5353 -14.4453 -14.4453 0.1827 0.1827 6.4864 6.4864 9.0970 9.0970 10.3427 10.3427 10.7879 10.7879 13.3971 13.3971 14.2962 14.2962 14.8859 14.8859 15.6736 15.6736 k = 0.3878 0.2239-0.0000 ( 1682 PWs) bands (ev): -36.9556 -36.9556 -16.2393 -16.2393 -14.5372 -14.5372 -14.4465 -14.4465 0.2236 0.2236 6.4103 6.4103 9.0793 9.0793 10.3444 10.3444 10.7721 10.7721 13.3880 13.3880 14.3806 14.3806 14.8958 14.8958 15.7017 15.7017 k = 0.3980 0.2298-0.0000 ( 1680 PWs) bands (ev): -36.9553 -36.9553 -16.2404 -16.2404 -14.5389 -14.5389 -14.4475 -14.4475 0.2622 0.2622 6.3394 6.3394 9.0630 9.0630 10.3459 10.3459 10.7565 10.7565 13.3796 13.3796 14.4682 14.4682 14.9061 14.9061 15.7268 15.7268 k = 0.4082 0.2357-0.0000 ( 1684 PWs) bands (ev): -36.9551 -36.9551 -16.2415 -16.2415 -14.5406 -14.5406 -14.4484 -14.4484 0.2983 0.2983 6.2740 6.2740 9.0482 9.0482 10.3471 10.3471 10.7414 10.7414 13.3719 13.3719 14.5579 14.5579 14.9165 14.9165 15.7490 15.7490 k = 0.4184 0.2415-0.0000 ( 1688 PWs) bands (ev): -36.9549 -36.9549 -16.2424 -16.2424 -14.5421 -14.5421 -14.4492 -14.4492 0.3316 0.3316 6.2145 6.2145 9.0350 9.0350 10.3481 10.3481 10.7272 10.7272 13.3649 13.3649 14.6484 14.6484 14.9268 14.9268 15.7684 15.7684 k = 0.4286 0.2474-0.0000 ( 1696 PWs) bands (ev): -36.9548 -36.9548 -16.2432 -16.2432 -14.5435 -14.5435 -14.4499 -14.4499 0.3617 0.3617 6.1611 6.1611 9.0232 9.0232 10.3489 10.3489 10.7141 10.7141 13.3587 13.3587 14.7381 14.7381 14.9372 14.9372 15.7850 15.7850 k = 0.4388 0.2533-0.0000 ( 1692 PWs) bands (ev): -36.9546 -36.9546 -16.2439 -16.2439 -14.5447 -14.5447 -14.4505 -14.4505 0.3884 0.3884 6.1142 6.1142 9.0130 9.0130 10.3496 10.3496 10.7023 10.7023 13.3533 13.3533 14.8240 14.8240 14.9488 14.9488 15.7991 15.7991 k = 0.4490 0.2592-0.0000 ( 1690 PWs) bands (ev): -36.9545 -36.9545 -16.2445 -16.2445 -14.5457 -14.5457 -14.4510 -14.4510 0.4115 0.4115 6.0740 6.0740 9.0043 9.0043 10.3500 10.3500 10.6920 10.6920 13.3487 13.3487 14.8980 14.8980 14.9671 14.9671 15.8106 15.8106 k = 0.4592 0.2651-0.0000 ( 1690 PWs) bands (ev): -36.9543 -36.9543 -16.2451 -16.2451 -14.5466 -14.5466 -14.4514 -14.4514 0.4307 0.4307 6.0408 6.0408 8.9972 8.9972 10.3504 10.3504 10.6834 10.6834 13.3449 13.3449 14.9377 14.9377 15.0117 15.0117 15.8198 15.8198 k = 0.4694 0.2710-0.0000 ( 1690 PWs) bands (ev): -36.9543 -36.9543 -16.2455 -16.2455 -14.5473 -14.5473 -14.4517 -14.4517 0.4459 0.4459 6.0147 6.0147 8.9917 8.9917 10.3507 10.3507 10.6765 10.6765 13.3420 13.3420 14.9508 14.9508 15.0713 15.0713 15.8267 15.8267 k = 0.4796 0.2769-0.0000 ( 1686 PWs) bands (ev): -36.9542 -36.9542 -16.2457 -16.2457 -14.5477 -14.5477 -14.4519 -14.4519 0.4568 0.4568 5.9959 5.9959 8.9878 8.9878 10.3509 10.3509 10.6716 10.6716 13.3398 13.3398 14.9570 14.9570 15.1220 15.1220 15.8315 15.8315 k = 0.4898 0.2828-0.0000 ( 1690 PWs) bands (ev): -36.9541 -36.9541 -16.2459 -16.2459 -14.5480 -14.5480 -14.4520 -14.4520 0.4634 0.4634 5.9846 5.9846 8.9854 8.9854 10.3510 10.3510 10.6686 10.6686 13.3386 13.3386 14.9603 14.9603 15.1553 15.1553 15.8342 15.8342 k = 0.5000 0.2887-0.0000 ( 1686 PWs) bands (ev): -36.9541 -36.9541 -16.2460 -16.2460 -14.5481 -14.5481 -14.4521 -14.4521 0.4656 0.4656 5.9808 5.9808 8.9846 8.9846 10.3510 10.3510 10.6676 10.6676 13.3381 13.3381 14.9613 14.9613 15.1670 15.1670 15.8351 15.8351 k = 0.5000 0.2887-0.0000 ( 1686 PWs) bands (ev): -36.9541 -36.9541 -16.2460 -16.2460 -14.5481 -14.5481 -14.4521 -14.4521 0.4656 0.4656 5.9808 5.9808 8.9846 8.9846 10.3510 10.3510 10.6676 10.6676 13.3381 13.3381 14.9613 14.9613 15.1670 15.1670 15.8351 15.8351 k = 0.4940 0.2990-0.0000 ( 1686 PWs) bands (ev): -36.9541 -36.9541 -16.2464 -16.2455 -14.5482 -14.5480 -14.4527 -14.4517 0.4650 0.4674 5.9793 5.9850 8.9841 8.9850 10.3064 10.3217 10.6916 10.7142 13.3322 13.3349 14.9448 14.9589 15.1618 15.1685 15.8415 15.8423 k = 0.4881 0.3093-0.0000 ( 1684 PWs) bands (ev): -36.9541 -36.9541 -16.2469 -16.2451 -14.5482 -14.5477 -14.4535 -14.4515 0.4656 0.4703 5.9805 5.9918 8.9832 8.9851 10.2204 10.2398 10.7652 10.7989 13.3172 13.3225 14.9122 14.9372 15.1538 15.1651 15.8611 15.8630 k = 0.4821 0.3196-0.0000 ( 1684 PWs) bands (ev): -36.9541 -36.9540 -16.2474 -16.2448 -14.5481 -14.5473 -14.4545 -14.4516 0.4673 0.4743 5.9842 6.0013 8.9820 8.9850 10.1187 10.1371 10.8566 10.8963 13.2937 13.3016 14.8668 14.8987 15.1429 15.1560 15.8935 15.8970 k = 0.4762 0.3299-0.0000 ( 1688 PWs) bands (ev): -36.9541 -36.9540 -16.2480 -16.2444 -14.5479 -14.5468 -14.4557 -14.4519 0.4701 0.4795 5.9905 6.0135 8.9800 8.9846 10.0102 10.0263 10.9538 10.9977 13.2627 13.2728 14.8122 14.8474 15.1284 15.1410 15.9381 15.9436 k = 0.4702 0.3402-0.0000 ( 1688 PWs) bands (ev): -36.9540 -36.9540 -16.2485 -16.2441 -14.5475 -14.5462 -14.4572 -14.4524 0.4740 0.4857 5.9993 6.0284 8.9770 8.9836 9.8985 9.9119 11.0529 11.1002 13.2252 13.2374 14.7510 14.7870 15.1095 15.1205 15.9938 16.0017 k = 0.4643 0.3505-0.0000 ( 1684 PWs) bands (ev): -36.9539 -36.9539 -16.2491 -16.2438 -14.5471 -14.5455 -14.4588 -14.4531 0.4789 0.4930 6.0106 6.0460 8.9724 8.9817 9.7853 9.7963 11.1525 11.2027 13.1823 13.1964 14.6857 14.7208 15.0860 15.0947 16.0597 16.0701 k = 0.4583 0.3608-0.0000 ( 1678 PWs) bands (ev): -36.9538 -36.9538 -16.2497 -16.2436 -14.5466 -14.5448 -14.4606 -14.4540 0.4849 0.5012 6.0243 6.0662 8.9651 8.9784 9.6721 9.6815 11.2521 11.3047 13.1352 13.1510 14.6178 14.6510 15.0579 15.0640 16.1344 16.1474 k = 0.4524 0.3712-0.0000 ( 1682 PWs) bands (ev): -36.9538 -36.9538 -16.2503 -16.2434 -14.5460 -14.5439 -14.4626 -14.4551 0.4919 0.5104 6.0404 6.0890 8.9535 8.9727 9.5605 9.5696 11.3514 11.4063 13.0850 13.1023 14.5487 14.5793 15.0251 15.0286 16.2167 16.2322 k = 0.4464 0.3815-0.0000 ( 1682 PWs) bands (ev): -36.9537 -36.9537 -16.2509 -16.2432 -14.5452 -14.5430 -14.4647 -14.4564 0.4997 0.5204 6.0587 6.1145 8.9351 8.9627 9.4528 9.4640 11.4505 11.5074 13.0327 13.0513 14.4793 14.5069 14.9878 14.9888 16.3054 16.3234 k = 0.4405 0.3918-0.0000 ( 1680 PWs) bands (ev): -36.9537 -36.9536 -16.2515 -16.2430 -14.5444 -14.5420 -14.4670 -14.4578 0.5084 0.5312 6.0791 6.1426 8.9057 8.9455 9.3526 9.3690 11.5495 11.6081 12.9793 12.9991 14.4103 14.4346 14.9446 14.9463 16.3992 16.4198 k = 0.4345 0.4021-0.0000 ( 1684 PWs) bands (ev): -36.9536 -36.9536 -16.2521 -16.2429 -14.5435 -14.5409 -14.4694 -14.4594 0.5177 0.5427 6.1016 6.1732 8.8602 8.9156 9.2656 9.2903 11.6486 11.7087 12.9255 12.9463 14.3421 14.3631 14.8964 14.9006 16.4971 16.5201 k = 0.4286 0.4124-0.0000 ( 1686 PWs) bands (ev): -36.9535 -36.9535 -16.2527 -16.2428 -14.5425 -14.5397 -14.4719 -14.4611 0.5278 0.5548 6.1259 6.2062 8.7950 8.8668 9.1986 9.2317 11.7477 11.8094 12.8722 12.8939 14.2751 14.2927 14.8443 14.8511 16.5979 16.6234 k = 0.4226 0.4227-0.0000 ( 1694 PWs) bands (ev): -36.9535 -36.9535 -16.2533 -16.2427 -14.5414 -14.5385 -14.4746 -14.4630 0.5384 0.5674 6.1520 6.2417 8.7116 8.7971 9.1542 9.1923 11.8472 11.9103 12.8200 12.8424 14.2097 14.2239 14.7886 14.7978 16.7005 16.7286 k = 0.4167 0.4330-0.0000 ( 1694 PWs) bands (ev): -36.9534 -36.9534 -16.2539 -16.2427 -14.5403 -14.5372 -14.4773 -14.4649 0.5494 0.5803 6.1796 6.2795 8.6149 8.7113 9.1278 9.1674 11.9470 12.0116 12.7694 12.7924 14.1460 14.1569 14.7293 14.7412 16.8041 16.8347 k = 0.4107 0.4433-0.0000 ( 1698 PWs) bands (ev): -36.9534 -36.9533 -16.2545 -16.2427 -14.5390 -14.5359 -14.4800 -14.4670 0.5607 0.5934 6.2085 6.3196 8.5103 8.6169 9.1127 9.1520 12.0472 12.1134 12.7210 12.7444 14.0842 14.0919 14.6668 14.6813 16.9075 16.9407 k = 0.4048 0.4536-0.0000 ( 1698 PWs) bands (ev): -36.9533 -36.9533 -16.2551 -16.2427 -14.5377 -14.5345 -14.4829 -14.4691 0.5722 0.6067 6.2384 6.3617 8.4021 8.5192 9.1041 9.1425 12.1479 12.2160 12.6752 12.6989 14.0245 14.0292 14.6012 14.6185 17.0096 17.0455 k = 0.3988 0.4639-0.0000 ( 1694 PWs) bands (ev): -36.9532 -36.9531 -16.2556 -16.2427 -14.5363 -14.5331 -14.4857 -14.4712 0.5838 0.6199 6.2690 6.4058 8.2926 8.4217 9.0991 9.1366 12.2487 12.3192 12.6328 12.6564 13.9669 13.9690 14.5329 14.5530 17.1095 17.1482 k = 0.3929 0.4743-0.0000 ( 1698 PWs) bands (ev): -36.9531 -36.9531 -16.2561 -16.2428 -14.5349 -14.5317 -14.4886 -14.4734 0.5953 0.6329 6.2999 6.4517 8.1840 8.3264 9.0962 9.1330 12.3486 12.4226 12.5948 12.6176 13.9113 13.9115 14.4619 14.4850 17.2060 17.2475 k = 0.3869 0.4846-0.0000 ( 1698 PWs) bands (ev): -36.9530 -36.9530 -16.2566 -16.2428 -14.5334 -14.5303 -14.4914 -14.4755 0.6065 0.6456 6.3306 6.4990 8.0774 8.2351 9.0946 9.1308 12.4432 12.5216 12.5661 12.5874 13.8566 13.8586 14.3887 14.4150 17.2980 17.3423 k = 0.3810 0.4949-0.0000 ( 1694 PWs) bands (ev): -36.9529 -36.9529 -16.2571 -16.2429 -14.5318 -14.5289 -14.4942 -14.4776 0.6173 0.6577 6.3607 6.5474 7.9742 8.1491 9.0937 9.1295 12.4932 12.5397 12.5853 12.6427 13.8051 13.8081 14.3134 14.3432 17.3843 17.4315 k = 0.3750 0.5052-0.0000 ( 1686 PWs) bands (ev): -36.9528 -36.9527 -16.2575 -16.2430 -14.5302 -14.5276 -14.4970 -14.4797 0.6275 0.6691 6.3894 6.5963 7.8754 8.0697 9.0933 9.1287 12.4785 12.5133 12.6724 12.7467 13.7574 13.7603 14.2364 14.2700 17.4638 17.5138 k = 0.3690 0.5155-0.0000 ( 1690 PWs) bands (ev): -36.9527 -36.9527 -16.2579 -16.2431 -14.5285 -14.5263 -14.4996 -14.4815 0.6370 0.6796 6.4161 6.6452 7.7823 7.9979 9.0930 9.1283 12.4561 12.4884 12.7696 12.8534 13.7143 13.7154 14.1581 14.1959 17.5353 17.5880 k = 0.3631 0.5258-0.0000 ( 1686 PWs) bands (ev): -36.9527 -36.9526 -16.2582 -16.2431 -14.5269 -14.5251 -14.5022 -14.4833 0.6455 0.6890 6.4401 6.6928 7.6964 7.9349 9.0929 9.1280 12.4355 12.4670 12.8655 12.9602 13.6737 13.6771 14.0791 14.1214 17.5977 17.6529 k = 0.3571 0.5361-0.0000 ( 1690 PWs) bands (ev): -36.9526 -36.9526 -16.2585 -16.2432 -14.5253 -14.5241 -14.5045 -14.4848 0.6529 0.6971 6.4605 6.7377 7.6194 7.8819 9.0928 9.1278 12.4182 12.4494 12.9561 13.0655 13.6361 13.6482 13.9999 14.0472 17.6500 17.7074 k = 0.3512 0.5464-0.0000 ( 1694 PWs) bands (ev): -36.9526 -36.9526 -16.2587 -16.2433 -14.5238 -14.5233 -14.5067 -14.4860 0.6589 0.7038 6.4768 6.7777 7.5541 7.8399 9.0927 9.1276 12.4046 12.4357 13.0362 13.1663 13.6044 13.6310 13.9219 13.9745 17.6914 17.7505 k = 0.3452 0.5567-0.0000 ( 1698 PWs) bands (ev): -36.9526 -36.9526 -16.2589 -16.2433 -14.5227 -14.5224 -14.5085 -14.4869 0.6635 0.7088 6.4885 6.8099 7.5035 7.8095 9.0926 9.1275 12.3950 12.4259 13.0990 13.2559 13.5831 13.6303 13.8472 13.9054 17.7212 17.7817 k = 0.3393 0.5670-0.0000 ( 1704 PWs) bands (ev): -36.9526 -36.9526 -16.2590 -16.2434 -14.5223 -14.5215 -14.5097 -14.4875 0.6664 0.7119 6.4953 6.8308 7.4714 7.7913 9.0925 9.1273 12.3892 12.4201 13.1378 13.3197 13.5806 13.6471 13.7821 13.8458 17.7392 17.8004 k = 0.3333 0.5774-0.0000 ( 1704 PWs) bands (ev): -36.9526 -36.9526 -16.2590 -16.2434 -14.5221 -14.5211 -14.5102 -14.4877 0.6674 0.7130 6.4974 6.8380 7.4604 7.7853 9.0924 9.1273 12.3873 12.4182 13.1501 13.3411 13.5904 13.6629 13.7496 13.8164 17.7451 17.8067 k = 0.3333 0.5774-0.0000 ( 1704 PWs) bands (ev): -36.9526 -36.9526 -16.2590 -16.2434 -14.5221 -14.5211 -14.5102 -14.4877 0.6674 0.7130 6.4974 6.8380 7.4604 7.7853 9.0924 9.1273 12.3873 12.4182 13.1501 13.3411 13.5904 13.6629 13.7496 13.8164 17.7451 17.8067 k = 0.3274 0.5670-0.0000 ( 1702 PWs) bands (ev): -36.9526 -36.9526 -16.2590 -16.2434 -14.5223 -14.5215 -14.5097 -14.4875 0.6663 0.7118 6.4955 6.8313 7.4710 7.7911 9.0925 9.1274 12.3891 12.4201 13.1397 13.3250 13.5687 13.6402 13.7886 13.8508 17.7393 17.8005 k = 0.3214 0.5567-0.0000 ( 1698 PWs) bands (ev): -36.9526 -36.9526 -16.2589 -16.2433 -14.5226 -14.5223 -14.5086 -14.4869 0.6631 0.7083 6.4904 6.8134 7.5005 7.8080 9.0928 9.1276 12.3947 12.4257 13.1124 13.2854 13.5253 13.5934 13.8752 13.9287 17.7221 17.7826 k = 0.3155 0.5464-0.0000 ( 1698 PWs) bands (ev): -36.9527 -36.9526 -16.2587 -16.2432 -14.5234 -14.5231 -14.5070 -14.4861 0.6574 0.7023 6.4833 6.7885 7.5450 7.8350 9.0933 9.1282 12.4039 12.4349 13.0726 13.2298 13.4838 13.5437 13.9778 14.0242 17.6942 17.7536 k = 0.3095 0.5361-0.0000 ( 1700 PWs) bands (ev): -36.9527 -36.9527 -16.2584 -16.2431 -14.5245 -14.5238 -14.5052 -14.4849 0.6494 0.6936 6.4754 6.7605 7.6006 7.8709 9.0943 9.1292 12.4164 12.4475 13.0232 13.1626 13.4497 13.4976 14.0862 14.1277 17.6564 17.7143 k = 0.3036 0.5258-0.0000 ( 1704 PWs) bands (ev): -36.9528 -36.9528 -16.2581 -16.2430 -14.5256 -14.5245 -14.5031 -14.4835 0.6387 0.6821 6.4678 6.7325 7.6642 7.9147 9.0957 9.1307 12.4322 12.4635 12.9660 13.0876 13.4230 13.4571 14.1964 14.2349 17.6096 17.6657 k = 0.2976 0.5155-0.0000 ( 1700 PWs) bands (ev): -36.9529 -36.9528 -16.2576 -16.2427 -14.5266 -14.5252 -14.5010 -14.4820 0.6253 0.6678 6.4617 6.7067 7.7338 7.9652 9.0979 9.1329 12.4509 12.4826 12.9028 13.0077 13.4023 13.4226 14.3064 14.3434 17.5547 17.6089 k = 0.2917 0.5052-0.0000 ( 1700 PWs) bands (ev): -36.9530 -36.9530 -16.2571 -16.2425 -14.5274 -14.5259 -14.4988 -14.4802 0.6092 0.6506 6.4581 6.6846 7.8079 8.0214 9.1007 9.1358 12.4722 12.5045 12.8350 12.9249 13.3863 13.3939 14.4147 14.4513 17.4926 17.5448 k = 0.2857 0.4949-0.0000 ( 1700 PWs) bands (ev): -36.9531 -36.9531 -16.2565 -16.2422 -14.5281 -14.5266 -14.4965 -14.4784 0.5903 0.6304 6.4577 6.6670 7.8854 8.0825 9.1045 9.1397 12.4954 12.5291 12.7644 12.8405 13.3706 13.3745 14.5201 14.5572 17.4241 17.4743 k = 0.2798 0.4846-0.0000 ( 1698 PWs) bands (ev): -36.9532 -36.9532 -16.2558 -16.2418 -14.5286 -14.5272 -14.4942 -14.4764 0.5685 0.6074 6.4612 6.6547 7.9654 8.1476 9.1093 9.1447 12.5186 12.5558 12.6935 12.7556 13.3522 13.3662 14.6213 14.6597 17.3502 17.3983 k = 0.2738 0.4743-0.0000 ( 1698 PWs) bands (ev): -36.9534 -36.9534 -16.2550 -16.2413 -14.5290 -14.5277 -14.4918 -14.4743 0.5441 0.5815 6.4692 6.6480 8.0475 8.2160 9.1154 9.1510 12.5330 12.5827 12.6318 12.6726 13.3382 13.3612 14.7171 14.7573 17.2715 17.3178 k = 0.2679 0.4639-0.0000 ( 1698 PWs) bands (ev): -36.9536 -36.9535 -16.2541 -16.2408 -14.5291 -14.5281 -14.4893 -14.4722 0.5168 0.5527 6.4820 6.6474 8.1310 8.2871 9.1229 9.1587 12.5033 12.5715 12.6152 12.6297 13.3281 13.3592 14.8062 14.8486 17.1887 17.2332 k = 0.2619 0.4536-0.0000 ( 1694 PWs) bands (ev): -36.9537 -36.9537 -16.2531 -16.2403 -14.5291 -14.5283 -14.4869 -14.4700 0.4869 0.5212 6.4998 6.6529 8.2154 8.3602 9.1321 9.1680 12.4355 12.4924 12.6380 12.6572 13.3217 13.3600 14.8873 14.9321 17.1025 17.1455 k = 0.2560 0.4433-0.0000 ( 1694 PWs) bands (ev): -36.9540 -36.9539 -16.2521 -16.2396 -14.5290 -14.5284 -14.4843 -14.4677 0.4544 0.4870 6.5230 6.6646 8.3003 8.4347 9.1431 9.1793 12.3596 12.4083 12.6703 12.6919 13.3186 13.3636 14.9591 15.0063 17.0133 17.0551 k = 0.2500 0.4330-0.0000 ( 1690 PWs) bands (ev): -36.9542 -36.9541 -16.2509 -16.2389 -14.5286 -14.5284 -14.4817 -14.4654 0.4195 0.4504 6.5515 6.6825 8.3852 8.5100 9.1563 9.1927 12.2817 12.3242 12.7062 12.7288 13.3186 13.3698 15.0202 15.0698 16.9218 16.9626 k = 0.2440 0.4227-0.0000 ( 1692 PWs) bands (ev): -36.9544 -36.9544 -16.2497 -16.2381 -14.5283 -14.5281 -14.4791 -14.4631 0.3822 0.4114 6.5855 6.7067 8.4696 8.5855 9.1721 9.2086 12.2034 12.2408 12.7442 12.7673 13.3216 13.3784 15.0697 15.1211 16.8284 16.8683 k = 0.2381 0.4124-0.0000 ( 1690 PWs) bands (ev): -36.9547 -36.9547 -16.2483 -16.2373 -14.5280 -14.5275 -14.4764 -14.4607 0.3428 0.3703 6.6248 6.7369 8.5528 8.6603 9.1909 9.2274 12.1254 12.1584 12.7837 12.8070 13.3272 13.3894 15.1067 15.1595 16.7334 16.7727 k = 0.2321 0.4021-0.0000 ( 1694 PWs) bands (ev): -36.9550 -36.9550 -16.2469 -16.2364 -14.5275 -14.5267 -14.4736 -14.4583 0.3014 0.3272 6.6696 6.7730 8.6341 8.7335 9.2132 9.2495 12.0479 12.0770 12.8243 12.8477 13.3355 13.4026 15.1310 15.1844 16.6371 16.6760 k = 0.2262 0.3918-0.0000 ( 1688 PWs) bands (ev): -36.9553 -36.9552 -16.2455 -16.2354 -14.5269 -14.5258 -14.4708 -14.4558 0.2582 0.2823 6.7195 6.8150 8.7129 8.8043 9.2398 9.2754 11.9713 11.9968 12.8657 12.8891 13.3462 13.4180 15.1429 15.1960 16.5398 16.5785 k = 0.2202 0.3815-0.0000 ( 1688 PWs) bands (ev): -36.9556 -36.9555 -16.2439 -16.2344 -14.5262 -14.5248 -14.4680 -14.4533 0.2134 0.2358 6.7747 6.8626 8.7882 8.8714 9.2715 9.3057 11.8956 11.9179 12.9077 12.9310 13.3592 13.4353 15.1432 15.1951 16.4418 16.4802 k = 0.2143 0.3712-0.0000 ( 1692 PWs) bands (ev): -36.9559 -36.9559 -16.2423 -16.2333 -14.5254 -14.5236 -14.4650 -14.4508 0.1672 0.1880 6.8347 6.9157 8.8592 8.9339 9.3089 9.3409 11.8212 11.8405 12.9500 12.9732 13.3744 13.4545 15.1333 15.1831 16.3432 16.3815 k = 0.2083 0.3608-0.0000 ( 1692 PWs) bands (ev): -36.9563 -36.9563 -16.2407 -16.2321 -14.5244 -14.5224 -14.4620 -14.4482 0.1198 0.1390 6.8996 6.9740 8.9252 8.9911 9.3524 9.3815 11.7480 11.7645 12.9925 13.0155 13.3918 13.4755 15.1150 15.1619 16.2442 16.2824 k = 0.2024 0.3505-0.0000 ( 1696 PWs) bands (ev): -36.9567 -36.9567 -16.2389 -16.2309 -14.5233 -14.5211 -14.4589 -14.4456 0.0714 0.0891 6.9691 7.0372 8.9858 9.0426 9.4018 9.4274 11.6762 11.6901 13.0349 13.0578 13.4112 13.4981 15.0903 15.1338 16.1451 16.1832 k = 0.1964 0.3402-0.0000 ( 1686 PWs) bands (ev): -36.9570 -36.9569 -16.2372 -16.2297 -14.5221 -14.5197 -14.4558 -14.4429 0.0222 0.0385 7.0429 7.1053 9.0411 9.0890 9.4565 9.4783 11.6060 11.6174 13.0771 13.0998 13.4326 13.5222 15.0613 15.1009 16.0460 16.0840 k = 0.1905 0.3299-0.0000 ( 1686 PWs) bands (ev): -36.9574 -36.9573 -16.2353 -16.2283 -14.5209 -14.5183 -14.4525 -14.4402 -0.0276 -0.0127 7.1209 7.1778 9.0914 9.1312 9.5149 9.5334 11.5373 11.5464 13.1188 13.1413 13.4560 13.5476 15.0301 15.0652 15.9470 15.9850 k = 0.1845 0.3196-0.0000 ( 1684 PWs) bands (ev): -36.9577 -36.9577 -16.2335 -16.2270 -14.5195 -14.5169 -14.4492 -14.4375 -0.0778 -0.0642 7.2029 7.2547 9.1375 9.1702 9.5757 9.5914 11.4703 11.4772 13.1600 13.1823 13.4813 13.5744 14.9985 15.0286 15.8483 15.8864 k = 0.1786 0.3093-0.0000 ( 1688 PWs) bands (ev): -36.9582 -36.9582 -16.2316 -16.2256 -14.5181 -14.5154 -14.4458 -14.4347 -0.1282 -0.1159 7.2886 7.3355 9.1805 9.2071 9.6374 9.6509 11.4049 11.4098 13.2005 13.2225 13.5085 13.6024 14.9682 14.9929 15.7501 15.7884 k = 0.1726 0.2990-0.0000 ( 1684 PWs) bands (ev): -36.9585 -36.9585 -16.2297 -16.2241 -14.5167 -14.5139 -14.4423 -14.4318 -0.1786 -0.1675 7.3777 7.4201 9.2211 9.2428 9.6987 9.7106 11.3414 11.3442 13.2402 13.2619 13.5379 13.6318 14.9405 14.9593 15.6525 15.6911 k = 0.1667 0.2887-0.0000 ( 1684 PWs) bands (ev): -36.9590 -36.9589 -16.2278 -16.2227 -14.5152 -14.5125 -14.4388 -14.4290 -0.2289 -0.2188 7.4700 7.5081 9.2601 9.2777 9.7585 9.7695 11.2796 11.2806 13.2788 13.3002 13.5695 13.6624 14.9167 14.9288 15.5556 15.5950 k = 0.1607 0.2784-0.0000 ( 1684 PWs) bands (ev): -36.9594 -36.9594 -16.2259 -16.2212 -14.5137 -14.5110 -14.4352 -14.4260 -0.2788 -0.2698 7.5653 7.5994 9.2981 9.3124 9.8161 9.8263 11.2189 11.2197 13.3163 13.3374 13.6034 13.6945 14.8976 14.9023 15.4597 15.5001 k = 0.1548 0.2681-0.0000 ( 1684 PWs) bands (ev): -36.9598 -36.9598 -16.2239 -16.2197 -14.5122 -14.5096 -14.4315 -14.4230 -0.3282 -0.3201 7.6632 7.6935 9.3356 9.3471 9.8708 9.8805 11.1592 11.1617 13.3527 13.3733 13.6400 13.7282 14.8801 14.8837 15.3649 15.4070 k = 0.1488 0.2577-0.0000 ( 1683 PWs) bands (ev): -36.9602 -36.9602 -16.2220 -16.2182 -14.5107 -14.5082 -14.4278 -14.4200 -0.3770 -0.3698 7.7634 7.7902 9.3728 9.3820 9.9220 9.9312 11.1015 11.1056 13.3878 13.4079 13.6794 13.7639 14.8620 14.8754 15.2714 15.3163 k = 0.1429 0.2474-0.0000 ( 1683 PWs) bands (ev): -36.9606 -36.9606 -16.2201 -16.2166 -14.5092 -14.5068 -14.4241 -14.4169 -0.4249 -0.4186 7.8657 7.8892 9.4099 9.4173 9.9694 9.9781 11.0459 11.0513 13.4215 13.4411 13.7220 13.8018 14.8476 14.8725 15.1796 15.2288 k = 0.1369 0.2371-0.0000 ( 1683 PWs) bands (ev): -36.9611 -36.9611 -16.2182 -16.2151 -14.5077 -14.5055 -14.4203 -14.4138 -0.4719 -0.4663 7.9697 7.9901 9.4470 9.4529 10.0127 10.0208 10.9923 10.9990 13.4537 13.4728 13.7680 13.8423 14.8349 14.8743 15.0903 15.1466 k = 0.1310 0.2268-0.0000 ( 1683 PWs) bands (ev): -36.9615 -36.9615 -16.2163 -16.2136 -14.5063 -14.5042 -14.4165 -14.4106 -0.5178 -0.5130 8.0750 8.0926 9.4843 9.4889 10.0517 10.0592 10.9408 10.9485 13.4845 13.5030 13.8177 13.8857 14.8204 14.8783 15.0061 15.0733 k = 0.1250 0.2165-0.0000 ( 1679 PWs) bands (ev): -36.9619 -36.9619 -16.2145 -16.2121 -14.5049 -14.5030 -14.4128 -14.4075 -0.5626 -0.5583 8.1813 8.1963 9.5216 9.5253 10.0864 10.0933 10.8913 10.9000 13.5138 13.5316 13.8712 13.9323 14.7966 14.8675 14.9435 15.0161 k = 0.1190 0.2062-0.0000 ( 1683 PWs) bands (ev): -36.9623 -36.9623 -16.2127 -16.2106 -14.5035 -14.5019 -14.4090 -14.4043 -0.6059 -0.6023 8.2882 8.3007 9.5591 9.5619 10.1170 10.1231 10.8439 10.8533 13.5414 13.5586 13.9287 13.9822 14.7556 14.8072 14.9371 14.9828 k = 0.1131 0.1959-0.0000 ( 1687 PWs) bands (ev): -36.9627 -36.9627 -16.2110 -16.2092 -14.5023 -14.5008 -14.4053 -14.4012 -0.6479 -0.6447 8.3952 8.4055 9.5965 9.5987 10.1436 10.1489 10.7985 10.8084 13.5675 13.5840 13.9900 14.0355 14.6974 14.7292 14.9546 14.9730 k = 0.1071 0.1856-0.0000 ( 1687 PWs) bands (ev): -36.9631 -36.9631 -16.2093 -16.2077 -14.5010 -14.4997 -14.4016 -14.3981 -0.6883 -0.6856 8.5018 8.5101 9.6339 9.6355 10.1666 10.1712 10.7552 10.7653 13.5920 13.6078 14.0551 14.0919 14.6296 14.6504 14.9790 14.9792 k = 0.1012 0.1753-0.0000 ( 1695 PWs) bands (ev): -36.9636 -36.9636 -16.2077 -16.2063 -14.4999 -14.4987 -14.3980 -14.3950 -0.7271 -0.7248 8.6074 8.6139 9.6712 9.6724 10.1864 10.1903 10.7139 10.7241 13.6149 13.6299 14.1235 14.1509 14.5582 14.5738 14.9945 15.0075 k = 0.0952 0.1650-0.0000 ( 1703 PWs) bands (ev): -36.9640 -36.9640 -16.2061 -16.2050 -14.4988 -14.4978 -14.3945 -14.3919 -0.7641 -0.7622 8.7115 8.7163 9.7082 9.7091 10.2034 10.2067 10.6746 10.6846 13.6362 13.6504 14.1947 14.2109 14.4867 14.5020 15.0160 15.0384 k = 0.0893 0.1546-0.0000 ( 1703 PWs) bands (ev): -36.9643 -36.9643 -16.2047 -16.2037 -14.4978 -14.4969 -14.3911 -14.3889 -0.7993 -0.7977 8.8133 8.8168 9.7448 9.7457 10.2181 10.2210 10.6372 10.6468 13.6560 13.6693 14.2655 14.2665 14.4182 14.4410 15.0414 15.0709 k = 0.0833 0.1443-0.0000 ( 1695 PWs) bands (ev): -36.9646 -36.9646 -16.2032 -16.2025 -14.4968 -14.4961 -14.3878 -14.3860 -0.8326 -0.8313 8.9122 8.9145 9.7811 9.7819 10.2311 10.2338 10.6019 10.6108 13.6742 13.6867 14.2870 14.3154 14.3768 14.4187 15.0696 15.1043 k = 0.0774 0.1340-0.0000 ( 1695 PWs) bands (ev): -36.9649 -36.9649 -16.2019 -16.2013 -14.4960 -14.4954 -14.3847 -14.3832 -0.8639 -0.8629 9.0072 9.0085 9.8170 9.8179 10.2429 10.2455 10.5685 10.5766 13.6909 13.7026 14.2504 14.2693 14.4345 14.4597 15.0996 15.1381 k = 0.0714 0.1237-0.0000 ( 1693 PWs) bands (ev): -36.9652 -36.9652 -16.2007 -16.2002 -14.4952 -14.4947 -14.3817 -14.3805 -0.8932 -0.8924 9.0975 9.0981 9.8524 9.8536 10.2540 10.2567 10.5370 10.5441 13.7061 13.7169 14.1950 14.2080 14.5111 14.5245 15.1305 15.1714 k = 0.0655 0.1134-0.0000 ( 1689 PWs) bands (ev): -36.9655 -36.9655 -16.1995 -16.1991 -14.4944 -14.4941 -14.3789 -14.3780 -0.9203 -0.9197 9.1822 9.1822 9.8876 9.8890 10.2647 10.2677 10.5075 10.5133 13.7198 13.7297 14.1380 14.1485 14.5895 14.5953 15.1618 15.2038 k = 0.0595 0.1031-0.0000 ( 1691 PWs) bands (ev): -36.9657 -36.9657 -16.1984 -16.1981 -14.4938 -14.4935 -14.3763 -14.3756 -0.9453 -0.9449 9.2599 9.2602 9.9225 9.9243 10.2753 10.2787 10.4800 10.4844 13.7321 13.7411 14.0834 14.0923 14.6674 14.6678 15.1928 15.2347 k = 0.0536 0.0928-0.0000 ( 1687 PWs) bands (ev): -36.9660 -36.9660 -16.1974 -16.1972 -14.4932 -14.4930 -14.3739 -14.3734 -0.9681 -0.9677 9.3303 9.3307 9.9574 9.9595 10.2858 10.2899 10.4544 10.4573 13.7429 13.7510 14.0325 14.0403 14.7403 14.7439 15.2229 15.2635 k = 0.0476 0.0825-0.0000 ( 1683 PWs) bands (ev): -36.9661 -36.9661 -16.1966 -16.1964 -14.4927 -14.4925 -14.3717 -14.3713 -0.9886 -0.9883 9.3926 9.3931 9.9923 9.9946 10.2962 10.3010 10.4310 10.4323 13.7522 13.7593 13.9859 13.9928 14.8116 14.8179 15.2514 15.2895 k = 0.0417 0.0722-0.0000 ( 1683 PWs) bands (ev): -36.9663 -36.9663 -16.1958 -16.1957 -14.4922 -14.4921 -14.3697 -14.3695 -1.0068 -1.0066 9.4464 9.4468 10.0270 10.0295 10.3058 10.3114 10.4097 10.4101 13.7599 13.7661 13.9444 13.9503 14.8810 14.8887 15.2775 15.3122 k = 0.0357 0.0619-0.0000 ( 1687 PWs) bands (ev): -36.9665 -36.9665 -16.1951 -16.1951 -14.4918 -14.4918 -14.3680 -14.3679 -1.0226 -1.0225 9.4915 9.4919 10.0613 10.0638 10.3131 10.3194 10.3907 10.3928 13.7660 13.7710 13.9085 13.9133 14.9475 14.9557 15.3005 15.3306 k = 0.0298 0.0515-0.0000 ( 1695 PWs) bands (ev): -36.9667 -36.9667 -16.1945 -16.1945 -14.4915 -14.4915 -14.3666 -14.3665 -1.0361 -1.0360 9.5282 9.5285 10.0948 10.0969 10.3155 10.3216 10.3782 10.3811 13.7700 13.7739 13.8788 13.8825 15.0108 15.0184 15.3191 15.3436 k = 0.0238 0.0412-0.0000 ( 1689 PWs) bands (ev): -36.9668 -36.9668 -16.1941 -16.1941 -14.4913 -14.4912 -14.3654 -14.3653 -1.0471 -1.0471 9.5570 9.5571 10.1268 10.1284 10.3100 10.3143 10.3751 10.3772 13.7717 13.7743 13.8560 13.8585 15.0705 15.0768 15.3314 15.3495 k = 0.0179 0.0309-0.0000 ( 1689 PWs) bands (ev): -36.9669 -36.9669 -16.1937 -16.1937 -14.4911 -14.4910 -14.3644 -14.3644 -1.0558 -1.0557 9.5785 9.5785 10.1567 10.1578 10.2977 10.3000 10.3782 10.3792 13.7708 13.7721 13.8404 13.8417 15.1262 15.1307 15.3349 15.3461 k = 0.0119 0.0206-0.0000 ( 1689 PWs) bands (ev): -36.9670 -36.9670 -16.1934 -16.1934 -14.4909 -14.4909 -14.3638 -14.3637 -1.0619 -1.0619 9.5933 9.5933 10.1839 10.1844 10.2819 10.2828 10.3827 10.3830 13.7680 13.7684 13.8313 13.8317 15.1779 15.1804 15.3264 15.3314 k = 0.0060 0.0103-0.0000 ( 1689 PWs) bands (ev): -36.9670 -36.9670 -16.1933 -16.1933 -14.4908 -14.4908 -14.3633 -14.3633 -1.0656 -1.0656 9.6019 9.6019 10.2070 10.2071 10.2653 10.2654 10.3861 10.3861 13.7651 13.7651 13.8269 13.8269 15.2245 15.2252 15.3049 15.3060 k = 0.0000 0.0000 0.0000 ( 1689 PWs) bands (ev): -36.9670 -36.9670 -16.1932 -16.1932 -14.4908 -14.4908 -14.3632 -14.3632 -1.0669 -1.0669 9.6047 9.6047 10.2189 10.2189 10.2554 10.2554 10.3873 10.3873 13.7639 13.7639 13.8256 13.8256 15.2559 15.2559 15.2815 15.2815 k = 0.0000 0.0000 0.0000 ( 1689 PWs) bands (ev): -36.9670 -36.9670 -16.1932 -16.1932 -14.4908 -14.4908 -14.3632 -14.3632 -1.0669 -1.0669 9.6047 9.6047 10.2189 10.2189 10.2554 10.2554 10.3873 10.3873 13.7639 13.7639 13.8256 13.8256 15.2559 15.2559 15.2815 15.2815 k = 0.0000 0.0000 0.0119 ( 1689 PWs) bands (ev): -36.9670 -36.9670 -16.1933 -16.1933 -14.4909 -14.4909 -14.3632 -14.3632 -1.0655 -1.0655 9.5962 9.5962 10.2039 10.2039 10.2189 10.2205 10.4448 10.4448 13.7580 13.7580 13.8155 13.8238 15.2557 15.2557 15.2909 15.2909 k = 0.0000 0.0000 0.0238 ( 1689 PWs) bands (ev): -36.9670 -36.9670 -16.1935 -16.1935 -14.4913 -14.4913 -14.3632 -14.3631 -1.0614 -1.0614 9.5693 9.5693 10.1257 10.1257 10.2207 10.2238 10.5425 10.5425 13.7408 13.7408 13.7942 13.8104 15.2597 15.2597 15.3141 15.3141 k = 0.0000 0.0000 0.0357 ( 1683 PWs) bands (ev): -36.9669 -36.9669 -16.1937 -16.1937 -14.4920 -14.4920 -14.3631 -14.3630 -1.0546 -1.0546 9.5211 9.5211 10.0575 10.0575 10.2240 10.2287 10.6468 10.6468 13.7130 13.7130 13.7625 13.7861 15.2711 15.2711 15.3467 15.3467 k = 0.0000 0.0000 0.0476 ( 1695 PWs) bands (ev): -36.9670 -36.9670 -16.1941 -16.1941 -14.4929 -14.4929 -14.3630 -14.3629 -1.0452 -1.0452 9.4500 9.4500 10.0065 10.0065 10.2290 10.2352 10.7524 10.7524 13.6761 13.6761 13.7217 13.7518 15.2898 15.2898 15.3869 15.3869 k = 0.0000 0.0000 0.0596 ( 1695 PWs) bands (ev): -36.9669 -36.9669 -16.1946 -16.1946 -14.4940 -14.4940 -14.3628 -14.3627 -1.0330 -1.0330 9.3576 9.3576 9.9729 9.9729 10.2356 10.2434 10.8577 10.8577 13.6315 13.6315 13.6733 13.7091 15.3150 15.3150 15.4330 15.4330 k = 0.0000 0.0000 0.0715 ( 1701 PWs) bands (ev): -36.9668 -36.9668 -16.1952 -16.1952 -14.4954 -14.4954 -14.3626 -14.3626 -1.0182 -1.0182 9.2487 9.2487 9.9533 9.9533 10.2438 10.2531 10.9620 10.9620 13.5807 13.5807 13.6188 13.6595 15.3452 15.3452 15.4839 15.4839 k = 0.0000 0.0000 0.0834 ( 1701 PWs) bands (ev): -36.9668 -36.9668 -16.1959 -16.1959 -14.4970 -14.4970 -14.3624 -14.3623 -1.0009 -1.0009 9.1278 9.1278 9.9438 9.9438 10.2535 10.2644 11.0651 11.0651 13.5253 13.5253 13.5596 13.6045 15.3790 15.3790 15.5387 15.5387 k = 0.0000 0.0000 0.0953 ( 1701 PWs) bands (ev): -36.9666 -36.9666 -16.1967 -16.1967 -14.4989 -14.4989 -14.3622 -14.3621 -0.9810 -0.9810 8.9986 8.9986 9.9412 9.9412 10.2647 10.2771 11.1669 11.1669 13.4665 13.4665 13.4969 13.5453 15.4144 15.4144 15.5966 15.5966 k = 0.0000 0.0000 0.1072 ( 1701 PWs) bands (ev): -36.9665 -36.9665 -16.1976 -16.1976 -14.5009 -14.5009 -14.3619 -14.3618 -0.9587 -0.9587 8.8638 8.8638 9.9436 9.9436 10.2773 10.2913 11.2676 11.2676 13.4055 13.4055 13.4317 13.4831 15.4494 15.4494 15.6572 15.6572 k = 0.0000 0.0000 0.1191 ( 1701 PWs) bands (ev): -36.9664 -36.9664 -16.1985 -16.1985 -14.5032 -14.5032 -14.3616 -14.3615 -0.9340 -0.9340 8.7251 8.7251 9.9496 9.9496 10.2913 10.3069 11.3673 11.3673 13.3432 13.3432 13.3651 13.4191 15.4822 15.4822 15.7203 15.7203 k = 0.0000 0.0000 0.1310 ( 1702 PWs) bands (ev): -36.9662 -36.9662 -16.1996 -16.1996 -14.5056 -14.5056 -14.3613 -14.3612 -0.9069 -0.9069 8.5836 8.5836 9.9584 9.9584 10.3066 10.3237 11.4661 11.4661 13.2804 13.2804 13.2978 13.3540 15.5108 15.5108 15.7856 15.7856 k = 0.0000 0.0000 0.1429 ( 1702 PWs) bands (ev): -36.9661 -36.9661 -16.2007 -16.2007 -14.5082 -14.5082 -14.3609 -14.3608 -0.8777 -0.8777 8.4405 8.4405 9.9693 9.9693 10.3231 10.3417 11.5645 11.5645 13.2178 13.2178 13.2304 13.2887 15.5336 15.5336 15.8334 15.8532 k = 0.0000 0.0000 0.1548 ( 1702 PWs) bands (ev): -36.9659 -36.9659 -16.2019 -16.2019 -14.5109 -14.5109 -14.3606 -14.3604 -0.8463 -0.8463 8.2964 8.2964 9.9819 9.9819 10.3406 10.3608 11.6624 11.6624 13.1561 13.1561 13.1637 13.2237 15.5495 15.5495 15.8460 15.9226 k = 0.0000 0.0000 0.1668 ( 1702 PWs) bands (ev): -36.9657 -36.9657 -16.2032 -16.2032 -14.5138 -14.5138 -14.3602 -14.3600 -0.8129 -0.8129 8.1519 8.1519 9.9960 9.9960 10.3592 10.3810 11.7603 11.7603 13.0958 13.0958 13.0981 13.1597 15.5577 15.5577 15.8510 15.9304 k = 0.0000 0.0000 0.1787 ( 1702 PWs) bands (ev): -36.9655 -36.9655 -16.2045 -16.2045 -14.5168 -14.5168 -14.3598 -14.3596 -0.7776 -0.7776 8.0077 8.0077 10.0112 10.0112 10.3787 10.4019 11.8583 11.8583 13.0340 13.0373 13.0373 13.0970 15.5577 15.5577 15.8480 15.9275 k = 0.0000 0.0000 0.1906 ( 1702 PWs) bands (ev): -36.9653 -36.9653 -16.2059 -16.2059 -14.5199 -14.5199 -14.3594 -14.3592 -0.7406 -0.7406 7.8641 7.8641 10.0273 10.0273 10.3990 10.4237 11.9564 11.9564 12.9719 12.9810 12.9810 13.0362 15.5493 15.5493 15.8369 15.9159 k = 0.0000 0.0000 0.2025 ( 1696 PWs) bands (ev): -36.9651 -36.9651 -16.2073 -16.2073 -14.5230 -14.5230 -14.3589 -14.3588 -0.7019 -0.7019 7.7216 7.7216 10.0441 10.0441 10.4199 10.4460 12.0549 12.0549 12.9121 12.9273 12.9273 12.9775 15.5329 15.5329 15.8179 15.8958 k = 0.0000 0.0000 0.2144 ( 1702 PWs) bands (ev): -36.9649 -36.9649 -16.2088 -16.2088 -14.5262 -14.5262 -14.3585 -14.3583 -0.6618 -0.6618 7.5807 7.5807 10.0615 10.0615 10.4412 10.4687 12.1537 12.1537 12.8548 12.8764 12.8764 12.9212 15.5087 15.5087 15.7913 15.8678 k = 0.0000 0.0000 0.2263 ( 1690 PWs) bands (ev): -36.9646 -36.9646 -16.2103 -16.2103 -14.5294 -14.5294 -14.3580 -14.3579 -0.6204 -0.6204 7.4417 7.4417 10.0792 10.0792 10.4630 10.4918 12.2529 12.2529 12.8004 12.8289 12.8289 12.8677 15.4772 15.4772 15.7576 15.8324 k = 0.0000 0.0000 0.2382 ( 1690 PWs) bands (ev): -36.9644 -36.9644 -16.2118 -16.2118 -14.5327 -14.5327 -14.3576 -14.3574 -0.5779 -0.5779 7.3050 7.3050 10.0970 10.0970 10.4849 10.5149 12.3520 12.3520 12.7492 12.7851 12.7851 12.8172 15.4392 15.4392 15.7177 15.7903 k = 0.0000 0.0000 0.2501 ( 1690 PWs) bands (ev): -36.9642 -36.9642 -16.2133 -16.2133 -14.5359 -14.5359 -14.3571 -14.3570 -0.5345 -0.5345 7.1710 7.1710 10.1149 10.1149 10.5069 10.5379 12.4503 12.4503 12.7012 12.7462 12.7462 12.7698 15.3954 15.3954 15.6721 15.7424 k = 0.0000 0.0000 0.2620 ( 1702 PWs) bands (ev): -36.9641 -36.9641 -16.2148 -16.2148 -14.5391 -14.5391 -14.3567 -14.3565 -0.4905 -0.4905 7.0400 7.0400 10.1326 10.1326 10.5287 10.5606 12.5443 12.5443 12.6568 12.7154 12.7154 12.7257 15.3465 15.3465 15.6218 15.6896 k = 0.0000 0.0000 0.2740 ( 1708 PWs) bands (ev): -36.9639 -36.9639 -16.2163 -16.2163 -14.5423 -14.5423 -14.3562 -14.3561 -0.4459 -0.4459 6.9125 6.9125 10.1500 10.1500 10.5502 10.5829 12.6127 12.6127 12.6161 12.6850 12.7142 12.7142 15.2936 15.2936 15.5676 15.6327 k = 0.0000 0.0000 0.2859 ( 1720 PWs) bands (ev): -36.9638 -36.9638 -16.2178 -16.2178 -14.5455 -14.5455 -14.3558 -14.3556 -0.4011 -0.4011 6.7887 6.7887 10.1670 10.1670 10.5712 10.6044 12.5792 12.6156 12.6156 12.6479 12.7823 12.7823 15.2373 15.2373 15.5103 15.5727 k = 0.0000 0.0000 0.2978 ( 1714 PWs) bands (ev): -36.9636 -36.9636 -16.2193 -16.2193 -14.5485 -14.5485 -14.3553 -14.3552 -0.3564 -0.3564 6.6690 6.6690 10.1833 10.1833 10.5916 10.6251 12.5462 12.5959 12.5959 12.6144 12.8766 12.8766 15.1785 15.1785 15.4509 15.5105 k = 0.0000 0.0000 0.3097 ( 1714 PWs) bands (ev): -36.9634 -36.9634 -16.2207 -16.2207 -14.5514 -14.5514 -14.3549 -14.3548 -0.3120 -0.3120 6.5539 6.5539 10.1990 10.1990 10.6112 10.6447 12.5172 12.5751 12.5751 12.5845 12.9752 12.9752 15.1180 15.1180 15.3901 15.4468 k = 0.0000 0.0000 0.3216 ( 1702 PWs) bands (ev): -36.9631 -36.9631 -16.2221 -16.2221 -14.5543 -14.5543 -14.3545 -14.3543 -0.2682 -0.2682 6.4436 6.4436 10.2138 10.2138 10.6299 10.6632 12.4922 12.5565 12.5565 12.5583 13.0743 13.0743 15.0567 15.0567 15.3287 15.3825 k = 0.0000 0.0000 0.3335 ( 1702 PWs) bands (ev): -36.9629 -36.9629 -16.2234 -16.2234 -14.5570 -14.5570 -14.3541 -14.3540 -0.2254 -0.2254 6.3386 6.3386 10.2277 10.2277 10.6475 10.6803 12.4711 12.5354 12.5408 12.5408 13.1727 13.1727 14.9952 14.9952 15.2676 15.3183 k = 0.0000 0.0000 0.3454 ( 1702 PWs) bands (ev): -36.9628 -36.9628 -16.2247 -16.2247 -14.5596 -14.5596 -14.3537 -14.3536 -0.1838 -0.1838 6.2392 6.2392 10.2406 10.2406 10.6640 10.6959 12.4537 12.5159 12.5281 12.5281 13.2694 13.2694 14.9344 14.9344 15.2074 15.2550 k = 0.0000 0.0000 0.3573 ( 1702 PWs) bands (ev): -36.9626 -36.9626 -16.2259 -16.2259 -14.5620 -14.5620 -14.3534 -14.3532 -0.1437 -0.1437 6.1459 6.1459 10.2524 10.2524 10.6792 10.7100 12.4401 12.4996 12.5184 12.5184 13.3638 13.3638 14.8749 14.8749 15.1488 15.1933 k = 0.0000 0.0000 0.3692 ( 1702 PWs) bands (ev): -36.9624 -36.9624 -16.2270 -16.2270 -14.5642 -14.5642 -14.3530 -14.3529 -0.1056 -0.1056 6.0589 6.0589 10.2632 10.2632 10.6932 10.7224 12.4298 12.4862 12.5114 12.5114 13.4549 13.4549 14.8175 14.8175 15.0927 15.1339 k = 0.0000 0.0000 0.3812 ( 1702 PWs) bands (ev): -36.9623 -36.9623 -16.2281 -16.2281 -14.5663 -14.5663 -14.3527 -14.3526 -0.0698 -0.0698 5.9788 5.9788 10.2728 10.2728 10.7059 10.7333 12.4227 12.4753 12.5069 12.5069 13.5419 13.5419 14.7629 14.7629 15.0396 15.0774 k = 0.0000 0.0000 0.3931 ( 1708 PWs) bands (ev): -36.9622 -36.9622 -16.2291 -16.2291 -14.5682 -14.5682 -14.3524 -14.3523 -0.0365 -0.0365 5.9058 5.9058 10.2813 10.2813 10.7174 10.7425 12.4183 12.4668 12.5045 12.5045 13.6238 13.6238 14.7117 14.7117 14.9902 15.0244 k = 0.0000 0.0000 0.4050 ( 1708 PWs) bands (ev): -36.9621 -36.9621 -16.2299 -16.2299 -14.5699 -14.5699 -14.3522 -14.3521 -0.0062 -0.0062 5.8404 5.8404 10.2888 10.2888 10.7275 10.7502 12.4163 12.4600 12.5037 12.5037 13.6997 13.6997 14.6647 14.6647 14.9452 14.9757 k = 0.0000 0.0000 0.4169 ( 1702 PWs) bands (ev): -36.9620 -36.9620 -16.2307 -16.2307 -14.5713 -14.5713 -14.3520 -14.3519 0.0208 0.0208 5.7829 5.7829 10.2951 10.2951 10.7364 10.7563 12.4163 12.4548 12.5043 12.5043 13.7684 13.7684 14.6224 14.6224 14.9052 14.9318 k = 0.0000 0.0000 0.4288 ( 1702 PWs) bands (ev): -36.9619 -36.9619 -16.2313 -16.2313 -14.5726 -14.5726 -14.3518 -14.3517 0.0443 0.0443 5.7337 5.7337 10.3004 10.3004 10.7441 10.7611 12.4178 12.4507 12.5057 12.5057 13.8290 13.8290 14.5856 14.5856 14.8706 14.8931 k = 0.0000 0.0000 0.4407 ( 1702 PWs) bands (ev): -36.9618 -36.9618 -16.2318 -16.2318 -14.5736 -14.5736 -14.3516 -14.3516 0.0639 0.0639 5.6929 5.6929 10.3047 10.3047 10.7507 10.7645 12.4204 12.4472 12.5076 12.5076 13.8802 13.8802 14.5546 14.5546 14.8421 14.8603 k = 0.0000 0.0000 0.4526 ( 1702 PWs) bands (ev): -36.9618 -36.9618 -16.2323 -16.2323 -14.5744 -14.5744 -14.3515 -14.3514 0.0794 0.0794 5.6610 5.6610 10.3080 10.3080 10.7561 10.7666 12.4237 12.4441 12.5095 12.5095 13.9212 13.9212 14.5300 14.5300 14.8199 14.8337 k = 0.0000 0.0000 0.4645 ( 1702 PWs) bands (ev): -36.9617 -36.9617 -16.2326 -16.2326 -14.5750 -14.5750 -14.3514 -14.3514 0.0906 0.0906 5.6380 5.6380 10.3103 10.3103 10.7605 10.7676 12.4273 12.4411 12.5112 12.5112 13.9512 13.9512 14.5122 14.5122 14.8045 14.8138 k = 0.0000 0.0000 0.4764 ( 1702 PWs) bands (ev): -36.9617 -36.9617 -16.2328 -16.2328 -14.5754 -14.5754 -14.3513 -14.3513 0.0974 0.0974 5.6241 5.6241 10.3117 10.3117 10.7638 10.7674 12.4310 12.4380 12.5122 12.5122 13.9694 13.9694 14.5014 14.5014 14.7961 14.8008 k = 0.0000 0.0000 0.4884 ( 1708 PWs) bands (ev): -36.9617 -36.9617 -16.2328 -16.2328 -14.5755 -14.5755 -14.3513 -14.3513 0.0997 0.0997 5.6195 5.6195 10.3121 10.3121 10.7661 10.7661 12.4346 12.4346 12.5126 12.5126 13.9755 13.9755 14.4978 14.4978 14.7949 14.7949 k = 0.0000 0.0000 0.4884 ( 1708 PWs) bands (ev): -36.9617 -36.9617 -16.2328 -16.2328 -14.5755 -14.5755 -14.3513 -14.3513 0.0997 0.0997 5.6195 5.6195 10.3121 10.3121 10.7661 10.7661 12.4346 12.4346 12.5126 12.5126 13.9755 13.9755 14.4978 14.4978 14.7949 14.7949 k = 0.0102 0.0059 0.4884 ( 1708 PWs) bands (ev): -36.9617 -36.9617 -16.2329 -16.2329 -14.5755 -14.5755 -14.3514 -14.3514 0.1001 0.1001 5.6210 5.6210 10.3086 10.3086 10.7625 10.7625 12.4340 12.4340 12.5121 12.5121 13.9766 13.9766 14.4989 14.4989 14.7952 14.7952 k = 0.0204 0.0118 0.4884 ( 1712 PWs) bands (ev): -36.9617 -36.9617 -16.2329 -16.2329 -14.5755 -14.5755 -14.3518 -14.3518 0.1015 0.1015 5.6255 5.6255 10.2982 10.2982 10.7517 10.7517 12.4314 12.4314 12.5113 12.5113 13.9798 13.9798 14.5018 14.5018 14.7969 14.7969 k = 0.0306 0.0177 0.4884 ( 1714 PWs) bands (ev): -36.9617 -36.9617 -16.2331 -16.2331 -14.5756 -14.5756 -14.3524 -14.3524 0.1039 0.1039 5.6331 5.6331 10.2808 10.2808 10.7338 10.7338 12.4250 12.4250 12.5122 12.5122 13.9852 13.9852 14.5053 14.5053 14.8013 14.8013 k = 0.0408 0.0236 0.4884 ( 1716 PWs) bands (ev): -36.9616 -36.9616 -16.2333 -16.2333 -14.5757 -14.5757 -14.3532 -14.3532 0.1072 0.1072 5.6436 5.6436 10.2565 10.2565 10.7092 10.7092 12.4129 12.4129 12.5171 12.5171 13.9925 13.9925 14.5078 14.5078 14.8106 14.8106 k = 0.0510 0.0295 0.4884 ( 1720 PWs) bands (ev): -36.9615 -36.9615 -16.2336 -16.2336 -14.5758 -14.5758 -14.3542 -14.3542 0.1113 0.1113 5.6571 5.6571 10.2256 10.2256 10.6782 10.6782 12.3943 12.3943 12.5269 12.5269 14.0017 14.0017 14.5076 14.5076 14.8272 14.8272 k = 0.0612 0.0353 0.4884 ( 1716 PWs) bands (ev): -36.9613 -36.9613 -16.2340 -16.2340 -14.5759 -14.5759 -14.3555 -14.3555 0.1165 0.1165 5.6735 5.6735 10.1880 10.1880 10.6414 10.6414 12.3698 12.3698 12.5414 12.5414 14.0127 14.0127 14.5034 14.5034 14.8526 14.8526 k = 0.0714 0.0412 0.4884 ( 1720 PWs) bands (ev): -36.9612 -36.9612 -16.2344 -16.2344 -14.5760 -14.5760 -14.3569 -14.3569 0.1225 0.1225 5.6927 5.6927 10.1439 10.1439 10.5994 10.5994 12.3404 12.3404 12.5603 12.5603 14.0251 14.0251 14.4952 14.4952 14.8876 14.8876 k = 0.0816 0.0471 0.4884 ( 1716 PWs) bands (ev): -36.9610 -36.9610 -16.2348 -16.2348 -14.5762 -14.5762 -14.3586 -14.3586 0.1294 0.1294 5.7148 5.7148 10.0935 10.0935 10.5528 10.5528 12.3069 12.3069 12.5830 12.5830 14.0389 14.0389 14.4838 14.4838 14.9318 14.9318 k = 0.0918 0.0530 0.4884 ( 1712 PWs) bands (ev): -36.9607 -36.9607 -16.2354 -16.2354 -14.5764 -14.5764 -14.3605 -14.3605 0.1372 0.1372 5.7395 5.7395 10.0369 10.0369 10.5022 10.5022 12.2699 12.2699 12.6094 12.6094 14.0540 14.0540 14.4704 14.4704 14.9843 14.9843 k = 0.1020 0.0589 0.4884 ( 1708 PWs) bands (ev): -36.9605 -36.9605 -16.2360 -16.2360 -14.5766 -14.5766 -14.3625 -14.3625 0.1458 0.1458 5.7670 5.7670 9.9744 9.9744 10.4485 10.4485 12.2303 12.2303 12.6392 12.6392 14.0702 14.0702 14.4560 14.4560 15.0441 15.0441 k = 0.1122 0.0648 0.4884 ( 1712 PWs) bands (ev): -36.9602 -36.9602 -16.2366 -16.2366 -14.5768 -14.5768 -14.3648 -14.3648 0.1553 0.1553 5.7969 5.7969 9.9061 9.9061 10.3923 10.3923 12.1885 12.1885 12.6722 12.6722 14.0872 14.0872 14.4418 14.4418 15.1103 15.1103 k = 0.1224 0.0707 0.4884 ( 1712 PWs) bands (ev): -36.9600 -36.9600 -16.2373 -16.2373 -14.5771 -14.5771 -14.3672 -14.3672 0.1657 0.1657 5.8294 5.8294 9.8323 9.8323 10.3343 10.3343 12.1452 12.1452 12.7085 12.7085 14.1052 14.1052 14.4286 14.4286 15.1819 15.1819 k = 0.1327 0.0766 0.4884 ( 1716 PWs) bands (ev): -36.9597 -36.9597 -16.2380 -16.2380 -14.5774 -14.5774 -14.3697 -14.3697 0.1768 0.1768 5.8641 5.8641 9.7535 9.7535 10.2751 10.2751 12.1007 12.1007 12.7479 12.7479 14.1238 14.1238 14.4170 14.4170 15.2582 15.2582 k = 0.1429 0.0825 0.4884 ( 1720 PWs) bands (ev): -36.9594 -36.9594 -16.2388 -16.2388 -14.5777 -14.5777 -14.3724 -14.3724 0.1887 0.1887 5.9011 5.9011 9.6699 9.6699 10.2152 10.2152 12.0557 12.0557 12.7903 12.7903 14.1430 14.1430 14.4073 14.4073 15.3385 15.3385 k = 0.1531 0.0884 0.4884 ( 1716 PWs) bands (ev): -36.9591 -36.9591 -16.2397 -16.2397 -14.5780 -14.5780 -14.3752 -14.3752 0.2014 0.2014 5.9402 5.9402 9.5821 9.5821 10.1550 10.1550 12.0105 12.0105 12.8357 12.8357 14.1628 14.1628 14.4000 14.4000 15.4222 15.4222 k = 0.1633 0.0943 0.4884 ( 1712 PWs) bands (ev): -36.9587 -36.9587 -16.2406 -16.2406 -14.5784 -14.5784 -14.3781 -14.3781 0.2148 0.2148 5.9812 5.9812 9.4907 9.4907 10.0948 10.0948 11.9656 11.9656 12.8841 12.8841 14.1830 14.1830 14.3952 14.3952 15.5087 15.5087 k = 0.1735 0.1002 0.4884 ( 1716 PWs) bands (ev): -36.9584 -36.9584 -16.2415 -16.2415 -14.5788 -14.5788 -14.3810 -14.3810 0.2289 0.2289 6.0240 6.0240 9.3961 9.3961 10.0350 10.0350 11.9213 11.9213 12.9352 12.9352 14.2035 14.2035 14.3930 14.3930 15.5976 15.5976 k = 0.1837 0.1060 0.4884 ( 1716 PWs) bands (ev): -36.9580 -36.9580 -16.2425 -16.2425 -14.5792 -14.5792 -14.3841 -14.3841 0.2437 0.2437 6.0684 6.0684 9.2989 9.2989 9.9758 9.9758 11.8780 11.8780 12.9891 12.9891 14.2243 14.2243 14.3936 14.3936 15.6883 15.6883 k = 0.1939 0.1119 0.4884 ( 1708 PWs) bands (ev): -36.9576 -36.9576 -16.2435 -16.2435 -14.5797 -14.5797 -14.3872 -14.3872 0.2591 0.2591 6.1142 6.1142 9.1997 9.1997 9.9174 9.9174 11.8361 11.8361 13.0457 13.0457 14.2452 14.2452 14.3968 14.3968 15.7803 15.7803 k = 0.2041 0.1178 0.4884 ( 1708 PWs) bands (ev): -36.9572 -36.9572 -16.2445 -16.2445 -14.5801 -14.5801 -14.3904 -14.3904 0.2750 0.2750 6.1612 6.1612 9.0991 9.0991 9.8599 9.8599 11.7959 11.7959 13.1049 13.1049 14.2662 14.2662 14.4027 14.4027 15.8733 15.8733 k = 0.2143 0.1237 0.4884 ( 1708 PWs) bands (ev): -36.9568 -36.9568 -16.2455 -16.2455 -14.5806 -14.5806 -14.3936 -14.3936 0.2915 0.2915 6.2093 6.2093 8.9975 8.9975 9.8035 9.8035 11.7577 11.7577 13.1666 13.1666 14.2873 14.2873 14.4113 14.4113 15.9669 15.9669 k = 0.2245 0.1296 0.4884 ( 1704 PWs) bands (ev): -36.9563 -36.9563 -16.2466 -16.2466 -14.5812 -14.5812 -14.3968 -14.3968 0.3085 0.3085 6.2582 6.2582 8.8955 8.8955 9.7482 9.7482 11.7218 11.7218 13.2307 13.2307 14.3084 14.3084 14.4223 14.4223 16.0605 16.0605 k = 0.2347 0.1355 0.4884 ( 1698 PWs) bands (ev): -36.9559 -36.9559 -16.2477 -16.2477 -14.5817 -14.5817 -14.4000 -14.4000 0.3259 0.3259 6.3077 6.3077 8.7935 8.7935 9.6943 9.6943 11.6883 11.6883 13.2971 13.2971 14.3295 14.3295 14.4357 14.4357 16.1540 16.1540 k = 0.2449 0.1414 0.4884 ( 1704 PWs) bands (ev): -36.9555 -36.9555 -16.2488 -16.2488 -14.5823 -14.5823 -14.4031 -14.4031 0.3436 0.3436 6.3576 6.3576 8.6920 8.6920 9.6417 9.6417 11.6577 11.6577 13.3656 13.3656 14.3506 14.3506 14.4511 14.4511 16.2468 16.2468 k = 0.2551 0.1473 0.4884 ( 1704 PWs) bands (ev): -36.9551 -36.9551 -16.2500 -16.2500 -14.5829 -14.5829 -14.4063 -14.4063 0.3617 0.3617 6.4076 6.4076 8.5915 8.5915 9.5907 9.5907 11.6300 11.6300 13.4361 13.4361 14.3718 14.3718 14.4685 14.4685 16.3386 16.3386 k = 0.2653 0.1532 0.4884 ( 1700 PWs) bands (ev): -36.9547 -36.9547 -16.2511 -16.2511 -14.5836 -14.5836 -14.4094 -14.4094 0.3800 0.3800 6.4574 6.4574 8.4924 8.4924 9.5412 9.5412 11.6055 11.6055 13.5086 13.5086 14.3932 14.3932 14.4876 14.4876 16.4291 16.4291 k = 0.2755 0.1591 0.4884 ( 1692 PWs) bands (ev): -36.9542 -36.9542 -16.2522 -16.2522 -14.5842 -14.5842 -14.4124 -14.4124 0.3984 0.3984 6.5068 6.5068 8.3950 8.3950 9.4933 9.4933 11.5843 11.5843 13.5827 13.5827 14.4147 14.4147 14.5081 14.5081 16.5179 16.5179 k = 0.2857 0.1650 0.4884 ( 1688 PWs) bands (ev): -36.9538 -36.9538 -16.2533 -16.2533 -14.5849 -14.5849 -14.4154 -14.4154 0.4170 0.4170 6.5556 6.5556 8.2997 8.2997 9.4472 9.4472 11.5665 11.5665 13.6583 13.6583 14.4364 14.4364 14.5297 14.5297 16.6048 16.6048 k = 0.2959 0.1708 0.4884 ( 1692 PWs) bands (ev): -36.9534 -36.9534 -16.2545 -16.2545 -14.5856 -14.5856 -14.4182 -14.4182 0.4356 0.4356 6.6034 6.6034 8.2069 8.2069 9.4028 9.4028 11.5523 11.5523 13.7352 13.7352 14.4583 14.4583 14.5523 14.5523 16.6894 16.6894 k = 0.3061 0.1767 0.4884 ( 1692 PWs) bands (ev): -36.9530 -36.9530 -16.2556 -16.2556 -14.5863 -14.5863 -14.4210 -14.4210 0.4541 0.4541 6.6500 6.6500 8.1169 8.1169 9.3603 9.3603 11.5416 11.5416 13.8131 13.8131 14.4802 14.4802 14.5757 14.5757 16.7714 16.7714 k = 0.3163 0.1826 0.4884 ( 1688 PWs) bands (ev): -36.9526 -36.9526 -16.2566 -16.2566 -14.5871 -14.5871 -14.4237 -14.4237 0.4725 0.4725 6.6951 6.6951 8.0301 8.0301 9.3196 9.3196 11.5345 11.5345 13.8919 13.8919 14.5022 14.5022 14.5998 14.5998 16.8504 16.8504 k = 0.3265 0.1885 0.4884 ( 1690 PWs) bands (ev): -36.9522 -36.9522 -16.2577 -16.2577 -14.5878 -14.5878 -14.4262 -14.4262 0.4906 0.4906 6.7383 6.7383 7.9468 7.9468 9.2810 9.2810 11.5311 11.5311 13.9711 13.9711 14.5239 14.5239 14.6245 14.6245 16.9262 16.9262 k = 0.3367 0.1944 0.4884 ( 1686 PWs) bands (ev): -36.9519 -36.9519 -16.2587 -16.2587 -14.5885 -14.5885 -14.4286 -14.4286 0.5084 0.5084 6.7795 6.7795 7.8673 7.8673 9.2443 9.2443 11.5310 11.5310 14.0506 14.0506 14.5454 14.5454 14.6496 14.6496 16.9983 16.9983 k = 0.3469 0.2003 0.4884 ( 1682 PWs) bands (ev): -36.9515 -36.9515 -16.2597 -16.2597 -14.5893 -14.5893 -14.4309 -14.4309 0.5258 0.5258 6.8183 6.8183 7.7920 7.7920 9.2096 9.2096 11.5343 11.5343 14.1299 14.1299 14.5664 14.5664 14.6750 14.6750 17.0660 17.0660 k = 0.3571 0.2062 0.4884 ( 1684 PWs) bands (ev): -36.9512 -36.9512 -16.2607 -16.2607 -14.5900 -14.5900 -14.4331 -14.4331 0.5426 0.5426 6.8543 6.8543 7.7213 7.7213 9.1771 9.1771 11.5408 11.5408 14.2085 14.2085 14.5868 14.5868 14.7005 14.7005 17.1274 17.1274 k = 0.3673 0.2121 0.4884 ( 1684 PWs) bands (ev): -36.9509 -36.9509 -16.2616 -16.2616 -14.5907 -14.5907 -14.4351 -14.4351 0.5589 0.5589 6.8873 6.8873 7.6556 7.6556 9.1466 9.1466 11.5501 11.5501 14.2861 14.2861 14.6064 14.6064 14.7261 14.7261 17.1706 17.1706 k = 0.3776 0.2180 0.4884 ( 1684 PWs) bands (ev): -36.9506 -36.9506 -16.2625 -16.2625 -14.5914 -14.5914 -14.4370 -14.4370 0.5744 0.5744 6.9168 6.9168 7.5952 7.5952 9.1183 9.1183 11.5620 11.5620 14.3622 14.3622 14.6250 14.6250 14.7515 14.7515 17.1203 17.1203 k = 0.3878 0.2239 0.4884 ( 1688 PWs) bands (ev): -36.9503 -36.9503 -16.2633 -16.2633 -14.5921 -14.5921 -14.4387 -14.4387 0.5891 0.5891 6.9426 6.9426 7.5407 7.5407 9.0922 9.0922 11.5760 11.5760 14.4360 14.4360 14.6427 14.6427 14.7765 14.7765 17.0023 17.0023 k = 0.3980 0.2298 0.4884 ( 1692 PWs) bands (ev): -36.9501 -36.9501 -16.2640 -16.2640 -14.5927 -14.5927 -14.4403 -14.4403 0.6029 0.6029 6.9641 6.9641 7.4924 7.4924 9.0682 9.0682 11.5917 11.5917 14.5071 14.5071 14.6593 14.6593 14.8009 14.8009 16.8821 16.8821 k = 0.4082 0.2357 0.4884 ( 1684 PWs) bands (ev): -36.9498 -36.9498 -16.2647 -16.2647 -14.5933 -14.5933 -14.4417 -14.4417 0.6158 0.6158 6.9812 6.9812 7.4509 7.4509 9.0465 9.0465 11.6085 11.6085 14.5745 14.5745 14.6747 14.6747 14.8244 14.8244 16.7681 16.7681 k = 0.4184 0.2415 0.4884 ( 1684 PWs) bands (ev): -36.9496 -36.9496 -16.2654 -16.2654 -14.5939 -14.5939 -14.4430 -14.4430 0.6275 0.6275 6.9934 6.9934 7.4164 7.4164 9.0271 9.0271 11.6260 11.6260 14.6372 14.6372 14.6894 14.6894 14.8467 14.8467 16.6625 16.6625 k = 0.4286 0.2474 0.4884 ( 1684 PWs) bands (ev): -36.9494 -36.9494 -16.2660 -16.2660 -14.5944 -14.5944 -14.4441 -14.4441 0.6381 0.6381 7.0010 7.0010 7.3889 7.3889 9.0099 9.0099 11.6435 11.6435 14.6899 14.6899 14.7075 14.7075 14.8677 14.8677 16.5666 16.5666 k = 0.4388 0.2533 0.4884 ( 1684 PWs) bands (ev): -36.9492 -36.9492 -16.2665 -16.2665 -14.5948 -14.5948 -14.4451 -14.4451 0.6474 0.6474 7.0043 7.0043 7.3681 7.3681 8.9949 8.9949 11.6603 11.6603 14.7095 14.7095 14.7513 14.7513 14.8870 14.8870 16.4812 16.4812 k = 0.4490 0.2592 0.4884 ( 1680 PWs) bands (ev): -36.9490 -36.9490 -16.2669 -16.2669 -14.5952 -14.5952 -14.4459 -14.4459 0.6554 0.6554 7.0042 7.0042 7.3532 7.3532 8.9823 8.9823 11.6759 11.6759 14.7199 14.7199 14.7959 14.7959 14.9046 14.9046 16.4074 16.4074 k = 0.4592 0.2651 0.4884 ( 1688 PWs) bands (ev): -36.9490 -36.9490 -16.2672 -16.2672 -14.5956 -14.5956 -14.4466 -14.4466 0.6621 0.6621 7.0019 7.0019 7.3433 7.3433 8.9719 8.9719 11.6896 11.6896 14.7280 14.7280 14.8333 14.8333 14.9202 14.9202 16.3458 16.3458 k = 0.4694 0.2710 0.4884 ( 1684 PWs) bands (ev): -36.9489 -36.9489 -16.2675 -16.2675 -14.5958 -14.5958 -14.4471 -14.4471 0.6673 0.6673 6.9985 6.9985 7.3369 7.3369 8.9638 8.9638 11.7009 11.7009 14.7344 14.7344 14.8623 14.8623 14.9336 14.9336 16.2971 16.2971 k = 0.4796 0.2769 0.4884 ( 1684 PWs) bands (ev): -36.9488 -36.9488 -16.2677 -16.2677 -14.5960 -14.5960 -14.4475 -14.4475 0.6711 0.6711 6.9952 6.9952 7.3333 7.3333 8.9581 8.9581 11.7093 11.7093 14.7389 14.7389 14.8825 14.8825 14.9444 14.9444 16.2619 16.2619 k = 0.4898 0.2828 0.4884 ( 1684 PWs) bands (ev): -36.9488 -36.9488 -16.2678 -16.2678 -14.5961 -14.5961 -14.4477 -14.4477 0.6734 0.6734 6.9929 6.9929 7.3314 7.3314 8.9546 8.9546 11.7145 11.7145 14.7416 14.7416 14.8942 14.8942 14.9516 14.9516 16.2406 16.2406 k = 0.5000 0.2887 0.4884 ( 1680 PWs) bands (ev): -36.9487 -36.9487 -16.2679 -16.2679 -14.5961 -14.5961 -14.4478 -14.4478 0.6741 0.6741 6.9921 6.9921 7.3308 7.3308 8.9534 8.9534 11.7163 11.7163 14.7426 14.7426 14.8980 14.8980 14.9541 14.9541 16.2335 16.2335 k = 0.5000 0.2887 0.4884 ( 1680 PWs) bands (ev): -36.9487 -36.9487 -16.2679 -16.2679 -14.5961 -14.5961 -14.4478 -14.4478 0.6741 0.6741 6.9921 6.9921 7.3308 7.3308 8.9534 8.9534 11.7163 11.7163 14.7426 14.7426 14.8980 14.8980 14.9541 14.9541 16.2335 16.2335 k = 0.4940 0.2990 0.4884 ( 1684 PWs) bands (ev): -36.9487 -36.9487 -16.2682 -16.2675 -14.5963 -14.5959 -14.4486 -14.4472 0.6744 0.6745 6.9834 7.0006 7.3286 7.3332 8.9399 8.9637 11.7165 11.7172 14.7416 14.7433 14.8981 14.9020 14.9555 14.9559 16.2305 16.2309 k = 0.4881 0.3093 0.4884 ( 1688 PWs) bands (ev): -36.9488 -36.9488 -16.2686 -16.2672 -14.5965 -14.5955 -14.4495 -14.4468 0.6752 0.6755 6.9746 7.0092 7.3266 7.3361 8.9232 8.9708 11.7179 11.7192 14.7404 14.7438 14.9026 14.9099 14.9600 14.9612 16.2220 16.2227 k = 0.4821 0.3196 0.4884 ( 1688 PWs) bands (ev): -36.9487 -36.9487 -16.2690 -16.2669 -14.5965 -14.5951 -14.4506 -14.4465 0.6767 0.6770 6.9654 7.0178 7.3247 7.3394 8.9035 8.9746 11.7205 11.7224 14.7392 14.7444 14.9108 14.9206 14.9678 14.9706 16.2080 16.2089 k = 0.4762 0.3299 0.4884 ( 1688 PWs) bands (ev): -36.9487 -36.9487 -16.2694 -16.2666 -14.5964 -14.5946 -14.4519 -14.4464 0.6787 0.6792 6.9558 7.0264 7.3228 7.3433 8.8809 8.9753 11.7243 11.7268 14.7382 14.7450 14.9220 14.9331 14.9793 14.9850 16.1885 16.1896 k = 0.4702 0.3402 0.4884 ( 1684 PWs) bands (ev): -36.9486 -36.9486 -16.2699 -16.2663 -14.5963 -14.5940 -14.4534 -14.4465 0.6813 0.6819 6.9456 7.0352 7.3208 7.3478 8.8557 8.9731 11.7293 11.7325 14.7374 14.7459 14.9352 14.9463 14.9953 15.0052 16.1636 16.1648 k = 0.4643 0.3505 0.4884 ( 1680 PWs) bands (ev): -36.9486 -36.9486 -16.2703 -16.2661 -14.5962 -14.5933 -14.4549 -14.4467 0.6844 0.6851 6.9349 7.0440 7.3187 7.3531 8.8283 8.9682 11.7356 11.7395 14.7371 14.7471 14.9491 14.9596 15.0165 15.0311 16.1334 16.1346 k = 0.4583 0.3608 0.4884 ( 1680 PWs) bands (ev): -36.9485 -36.9485 -16.2708 -16.2658 -14.5959 -14.5926 -14.4567 -14.4471 0.6880 0.6889 6.9234 7.0529 7.3164 7.3591 8.7988 8.9608 11.7433 11.7480 14.7374 14.7487 14.9630 14.9732 15.0431 15.0624 16.0980 16.0990 k = 0.4524 0.3712 0.4884 ( 1676 PWs) bands (ev): -36.9484 -36.9484 -16.2712 -16.2656 -14.5956 -14.5918 -14.4585 -14.4476 0.6922 0.6931 6.9112 7.0617 7.3139 7.3660 8.7678 8.9511 11.7525 11.7579 14.7381 14.7506 14.9767 14.9871 15.0750 15.0987 16.0577 16.0584 k = 0.4464 0.3815 0.4884 ( 1676 PWs) bands (ev): -36.9484 -36.9483 -16.2717 -16.2654 -14.5953 -14.5910 -14.4605 -14.4483 0.6967 0.6977 6.8981 7.0703 7.3113 7.3736 8.7356 8.9396 11.7632 11.7693 14.7394 14.7529 14.9903 15.0014 15.1120 15.1394 16.0126 16.0128 k = 0.4405 0.3918 0.4884 ( 1674 PWs) bands (ev): -36.9483 -36.9483 -16.2721 -16.2653 -14.5949 -14.5901 -14.4625 -14.4490 0.7017 0.7028 6.8843 7.0787 7.3085 7.3819 8.7026 8.9265 11.7756 11.7824 14.7412 14.7554 15.0037 15.0161 15.1535 15.1844 15.9626 15.9631 k = 0.4345 0.4021 0.4884 ( 1674 PWs) bands (ev): -36.9482 -36.9482 -16.2726 -16.2651 -14.5944 -14.5891 -14.4646 -14.4499 0.7070 0.7081 6.8697 7.0865 7.3057 7.3909 8.6693 8.9121 11.7895 11.7970 14.7433 14.7582 15.0170 15.0309 15.1992 15.2333 15.9080 15.9094 k = 0.4286 0.4124 0.4884 ( 1678 PWs) bands (ev): -36.9481 -36.9481 -16.2730 -16.2650 -14.5939 -14.5881 -14.4668 -14.4509 0.7126 0.7138 6.8545 7.0935 7.3031 7.4005 8.6359 8.8967 11.8051 11.8134 14.7458 14.7611 15.0300 15.0459 15.2489 15.2860 15.8497 15.8521 k = 0.4226 0.4227 0.4884 ( 1682 PWs) bands (ev): -36.9481 -36.9481 -16.2735 -16.2649 -14.5934 -14.5871 -14.4691 -14.4519 0.7184 0.7197 6.8386 7.0996 7.3007 7.4106 8.6030 8.8807 11.8224 11.8314 14.7485 14.7640 15.0429 15.0608 15.3023 15.3422 15.7881 15.7917 k = 0.4167 0.4330 0.4884 ( 1682 PWs) bands (ev): -36.9480 -36.9480 -16.2739 -16.2649 -14.5929 -14.5860 -14.4713 -14.4530 0.7244 0.7257 6.8223 7.1044 7.2988 7.4209 8.5709 8.8644 11.8414 11.8510 14.7514 14.7670 15.0554 15.0754 15.3591 15.4016 15.7239 15.7291 k = 0.4107 0.4433 0.4884 ( 1682 PWs) bands (ev): -36.9479 -36.9479 -16.2744 -16.2648 -14.5924 -14.5850 -14.4736 -14.4541 0.7305 0.7318 6.8056 7.1076 7.2976 7.4315 8.5400 8.8480 11.8619 11.8722 14.7542 14.7699 15.0674 15.0898 15.4186 15.4634 15.6584 15.6655 k = 0.4048 0.4536 0.4884 ( 1682 PWs) bands (ev): -36.9478 -36.9478 -16.2748 -16.2648 -14.5919 -14.5839 -14.4758 -14.4552 0.7366 0.7380 6.7888 7.1092 7.2972 7.4422 8.5106 8.8319 11.8839 11.8947 14.7569 14.7726 15.0791 15.1037 15.4781 15.5222 15.5949 15.6068 k = 0.3988 0.4639 0.4884 ( 1678 PWs) bands (ev): -36.9477 -36.9477 -16.2752 -16.2648 -14.5913 -14.5829 -14.4780 -14.4564 0.7427 0.7441 6.7720 7.1089 7.2978 7.4528 8.4829 8.8162 11.9071 11.9184 14.7593 14.7748 15.0901 15.1170 15.5000 15.5171 15.5715 15.6149 k = 0.3929 0.4743 0.4884 ( 1682 PWs) bands (ev): -36.9476 -36.9476 -16.2756 -16.2648 -14.5908 -14.5818 -14.4802 -14.4575 0.7487 0.7501 6.7555 7.1069 7.2993 7.4631 8.4573 8.8012 11.9312 11.9431 14.7613 14.7766 15.1006 15.1296 15.4441 15.4571 15.6295 15.6815 k = 0.3869 0.4846 0.4884 ( 1682 PWs) bands (ev): -36.9476 -36.9475 -16.2760 -16.2648 -14.5903 -14.5808 -14.4822 -14.4586 0.7544 0.7558 6.7394 7.1032 7.3017 7.4730 8.4338 8.7870 11.9560 11.9683 14.7628 14.7778 15.1105 15.1415 15.3798 15.3941 15.7001 15.7555 k = 0.3810 0.4949 0.4884 ( 1682 PWs) bands (ev): -36.9475 -36.9475 -16.2763 -16.2648 -14.5899 -14.5799 -14.4841 -14.4596 0.7599 0.7613 6.7240 7.0982 7.3047 7.4824 8.4127 8.7739 11.9810 11.9936 14.7634 14.7781 15.1196 15.1523 15.3170 15.3332 15.7744 15.8329 k = 0.3750 0.5052 0.4884 ( 1682 PWs) bands (ev): -36.9474 -36.9474 -16.2766 -16.2648 -14.5895 -14.5791 -14.4858 -14.4606 0.7651 0.7665 6.7096 7.0923 7.3083 7.4911 8.3941 8.7620 12.0057 12.0185 14.7631 14.7774 15.1279 15.1620 15.2578 15.2763 15.8513 15.9129 k = 0.3690 0.5155 0.4884 ( 1678 PWs) bands (ev): -36.9473 -36.9473 -16.2769 -16.2649 -14.5891 -14.5783 -14.4874 -14.4614 0.7697 0.7711 6.6963 7.0858 7.3120 7.4990 8.3779 8.7514 12.0294 12.0424 14.7617 14.7757 15.1354 15.1696 15.2038 15.2255 15.9301 15.9949 k = 0.3631 0.5258 0.4884 ( 1678 PWs) bands (ev): -36.9473 -36.9472 -16.2771 -16.2649 -14.5888 -14.5776 -14.4888 -14.4622 0.7739 0.7753 6.6845 7.0792 7.3156 7.5059 8.3643 8.7422 12.0515 12.0647 14.7593 14.7728 15.1419 15.1562 15.1657 15.1913 16.0099 16.0784 k = 0.3571 0.5361 0.4884 ( 1670 PWs) bands (ev): -36.9471 -36.9471 -16.2773 -16.2649 -14.5885 -14.5771 -14.4900 -14.4628 0.7775 0.7789 6.6743 7.0730 7.3190 7.5118 8.3532 8.7346 12.0713 12.0845 14.7558 14.7691 15.1160 15.1346 15.1476 15.1905 16.0895 16.1624 k = 0.3512 0.5464 0.4884 ( 1672 PWs) bands (ev): -36.9471 -36.9471 -16.2775 -16.2650 -14.5883 -14.5766 -14.4909 -14.4634 0.7804 0.7818 6.6661 7.0674 7.3220 7.5165 8.3447 8.7286 12.0879 12.1011 14.7518 14.7648 15.0842 15.1051 15.1521 15.1948 16.1669 16.2452 k = 0.3452 0.5567 0.4884 ( 1664 PWs) bands (ev): -36.9470 -36.9470 -16.2776 -16.2650 -14.5882 -14.5763 -14.4916 -14.4637 0.7826 0.7839 6.6599 7.0630 7.3242 7.5199 8.3387 8.7242 12.1006 12.1138 14.7480 14.7608 15.0613 15.0834 15.1554 15.1985 16.2375 16.3228 k = 0.3393 0.5670 0.4884 ( 1656 PWs) bands (ev): -36.9469 -36.9469 -16.2777 -16.2650 -14.5881 -14.5761 -14.4920 -14.4640 0.7839 0.7853 6.6561 7.0601 7.3257 7.5221 8.3351 8.7216 12.1087 12.1219 14.7452 14.7579 15.0473 15.0701 15.1575 15.2008 16.2920 16.3855 k = 0.3333 0.5774 0.4884 ( 1656 PWs) bands (ev): -36.9469 -36.9469 -16.2777 -16.2650 -14.5881 -14.5760 -14.4921 -14.4641 0.7844 0.7857 6.6547 7.0591 7.3262 7.5228 8.3339 8.7207 12.1114 12.1247 14.7442 14.7569 15.0426 15.0656 15.1582 15.2016 16.3139 16.4120 k = 0.3333 0.5774 0.4884 ( 1656 PWs) bands (ev): -36.9469 -36.9469 -16.2777 -16.2650 -14.5881 -14.5760 -14.4921 -14.4641 0.7844 0.7857 6.6547 7.0591 7.3262 7.5228 8.3339 8.7207 12.1114 12.1247 14.7442 14.7569 15.0426 15.0656 15.1582 15.2016 16.3139 16.4120 k = 0.3274 0.5670 0.4884 ( 1656 PWs) bands (ev): -36.9469 -36.9469 -16.2777 -16.2650 -14.5881 -14.5761 -14.4920 -14.4640 0.7839 0.7852 6.6561 7.0602 7.3257 7.5220 8.3351 8.7216 12.1085 12.1218 14.7452 14.7579 15.0476 15.0703 15.1574 15.2008 16.2914 16.3848 k = 0.3214 0.5567 0.4884 ( 1664 PWs) bands (ev): -36.9470 -36.9470 -16.2776 -16.2650 -14.5882 -14.5763 -14.4916 -14.4637 0.7824 0.7838 6.6603 7.0638 7.3239 7.5198 8.3385 8.7243 12.0998 12.1130 14.7479 14.7608 15.0629 15.0850 15.1551 15.1982 16.2338 16.3188 k = 0.3155 0.5464 0.4884 ( 1664 PWs) bands (ev): -36.9471 -36.9470 -16.2775 -16.2649 -14.5883 -14.5765 -14.4909 -14.4633 0.7799 0.7813 6.6675 7.0701 7.3210 7.5161 8.3443 8.7289 12.0851 12.0984 14.7514 14.7645 15.0899 15.1104 15.1512 15.1941 16.1570 16.2349 k = 0.3095 0.5361 0.4884 ( 1660 PWs) bands (ev): -36.9471 -36.9471 -16.2773 -16.2649 -14.5884 -14.5769 -14.4900 -14.4628 0.7764 0.7778 6.6778 7.0792 7.3167 7.5108 8.3522 8.7353 12.0649 12.0781 14.7544 14.7679 15.1294 15.1458 15.1464 15.1896 16.0705 16.1430 k = 0.3036 0.5258 0.4884 ( 1668 PWs) bands (ev): -36.9472 -36.9472 -16.2770 -16.2648 -14.5886 -14.5773 -14.4888 -14.4621 0.7717 0.7731 6.6911 7.0912 7.3111 7.5040 8.3623 8.7435 12.0395 12.0527 14.7559 14.7700 15.1379 15.1709 15.1828 15.2074 15.9787 16.0471 k = 0.2976 0.5155 0.4884 ( 1668 PWs) bands (ev): -36.9473 -36.9473 -16.2767 -16.2646 -14.5888 -14.5778 -14.4874 -14.4612 0.7660 0.7674 6.7076 7.1063 7.3043 7.4958 8.3746 8.7537 12.0097 12.0229 14.7554 14.7701 15.1287 15.1638 15.2492 15.2677 15.8841 15.9492 k = 0.2917 0.5052 0.4884 ( 1680 PWs) bands (ev): -36.9475 -36.9475 -16.2763 -16.2645 -14.5890 -14.5783 -14.4859 -14.4602 0.7591 0.7606 6.7271 7.1240 7.2966 7.4862 8.3890 8.7657 11.9761 11.9892 14.7525 14.7680 15.1175 15.1514 15.3285 15.3433 15.7878 15.8506 k = 0.2857 0.4949 0.4884 ( 1688 PWs) bands (ev): -36.9477 -36.9477 -16.2759 -16.2643 -14.5892 -14.5788 -14.4841 -14.4590 0.7512 0.7526 6.7495 7.1439 7.2886 7.4755 8.4055 8.7797 11.9397 11.9526 14.7472 14.7634 15.1044 15.1364 15.4190 15.4296 15.6915 15.7532 k = 0.2798 0.4846 0.4884 ( 1688 PWs) bands (ev): -36.9478 -36.9478 -16.2754 -16.2640 -14.5894 -14.5794 -14.4821 -14.4577 0.7421 0.7436 6.7746 7.1641 7.2821 7.4639 8.4242 8.7955 11.9012 11.9139 14.7397 14.7565 15.0894 15.1191 15.5120 15.5167 15.6038 15.6661 k = 0.2738 0.4743 0.4884 ( 1692 PWs) bands (ev): -36.9480 -36.9480 -16.2748 -16.2637 -14.5896 -14.5799 -14.4800 -14.4563 0.7320 0.7335 6.8019 7.1802 7.2815 7.4517 8.4449 8.8132 11.8616 11.8739 14.7298 14.7474 15.0725 15.0996 15.4823 15.5186 15.6492 15.6748 k = 0.2679 0.4639 0.4884 ( 1688 PWs) bands (ev): -36.9481 -36.9481 -16.2742 -16.2634 -14.5897 -14.5804 -14.4777 -14.4547 0.7208 0.7223 6.8310 7.1855 7.2936 7.4396 8.4678 8.8328 11.8216 11.8334 14.7176 14.7360 15.0537 15.0781 15.3880 15.4313 15.7692 15.7828 k = 0.2619 0.4536 0.4884 ( 1692 PWs) bands (ev): -36.9484 -36.9484 -16.2735 -16.2631 -14.5899 -14.5809 -14.4752 -14.4531 0.7086 0.7102 6.8608 7.1779 7.3203 7.4284 8.4927 8.8544 11.7820 11.7933 14.7029 14.7221 15.0331 15.0545 15.2916 15.3348 15.9011 15.9098 k = 0.2560 0.4433 0.4884 ( 1692 PWs) bands (ev): -36.9486 -36.9486 -16.2727 -16.2627 -14.5900 -14.5813 -14.4727 -14.4513 0.6954 0.6970 6.8902 7.1618 7.3573 7.4194 8.5197 8.8778 11.7435 11.7540 14.6855 14.7056 15.0104 15.0288 15.1963 15.2381 16.0418 16.0467 k = 0.2500 0.4330 0.4884 ( 1692 PWs) bands (ev): -36.9488 -36.9488 -16.2719 -16.2622 -14.5900 -14.5817 -14.4700 -14.4494 0.6813 0.6830 6.9172 7.1403 7.4015 7.4144 8.5488 8.9031 11.7066 11.7164 14.6647 14.6859 14.9852 15.0006 15.1041 15.1438 16.1900 16.1915 k = 0.2440 0.4227 0.4884 ( 1694 PWs) bands (ev): -36.9491 -36.9491 -16.2710 -16.2617 -14.5900 -14.5820 -14.4672 -14.4474 0.6664 0.6680 6.9397 7.1149 7.4157 7.4510 8.5800 8.9303 11.6719 11.6809 14.6394 14.6620 14.9544 14.9683 15.0195 15.0552 16.3433 16.3448 k = 0.2381 0.4124 0.4884 ( 1702 PWs) bands (ev): -36.9494 -36.9494 -16.2701 -16.2612 -14.5899 -14.5823 -14.4643 -14.4453 0.6507 0.6523 6.9549 7.0864 7.4257 7.5053 8.6133 8.9594 11.6398 11.6479 14.6079 14.6322 14.9047 14.9247 14.9582 14.9816 16.5011 16.5055 k = 0.2321 0.4021 0.4884 ( 1698 PWs) bands (ev): -36.9497 -36.9496 -16.2691 -16.2606 -14.5898 -14.5825 -14.4613 -14.4431 0.6342 0.6358 6.9609 7.0552 7.4466 7.5640 8.6486 8.9904 11.6108 11.6180 14.5676 14.5941 14.8370 14.8625 14.9222 14.9336 16.6642 16.6710 k = 0.2262 0.3918 0.4884 ( 1702 PWs) bands (ev): -36.9500 -36.9500 -16.2681 -16.2599 -14.5896 -14.5826 -14.4582 -14.4408 0.6171 0.6187 6.9566 7.0214 7.4793 7.6266 8.6860 9.0233 11.5852 11.5913 14.5158 14.5444 14.7740 14.7987 14.8920 14.8975 16.8319 16.8395 k = 0.2202 0.3815 0.4884 ( 1700 PWs) bands (ev): -36.9503 -36.9503 -16.2670 -16.2593 -14.5894 -14.5827 -14.4550 -14.4385 0.5994 0.6010 6.9427 6.9852 7.5232 7.6932 8.7255 9.0580 11.5633 11.5683 14.4516 14.4818 14.7218 14.7447 14.8627 14.8640 17.0031 17.0051 k = 0.2143 0.3712 0.4884 ( 1700 PWs) bands (ev): -36.9506 -36.9506 -16.2658 -16.2585 -14.5892 -14.5828 -14.4517 -14.4360 0.5812 0.5827 6.9205 6.9467 7.5770 7.7634 8.7671 9.0946 11.5452 11.5492 14.3772 14.4080 14.6794 14.7010 14.8312 14.8335 17.1193 17.1712 k = 0.2083 0.3608 0.4884 ( 1704 PWs) bands (ev): -36.9510 -36.9510 -16.2647 -16.2578 -14.5888 -14.5828 -14.4483 -14.4335 0.5625 0.5640 6.8914 6.9061 7.6391 7.8371 8.8106 9.1329 11.5311 11.5340 14.2961 14.3268 14.6440 14.6648 14.7986 14.8042 17.1121 17.1948 k = 0.2024 0.3505 0.4884 ( 1704 PWs) bands (ev): -36.9514 -36.9513 -16.2635 -16.2570 -14.5885 -14.5827 -14.4449 -14.4309 0.5435 0.5450 6.8569 6.8635 7.7082 7.9141 8.8562 9.1731 11.5211 11.5230 14.2114 14.2414 14.6127 14.6331 14.7662 14.7749 17.0688 17.1468 k = 0.1964 0.3402 0.4884 ( 1704 PWs) bands (ev): -36.9517 -36.9517 -16.2622 -16.2562 -14.5881 -14.5826 -14.4414 -14.4282 0.5242 0.5256 6.8182 6.8192 7.7831 7.9942 8.9038 9.2150 11.5154 11.5162 14.1251 14.1540 14.5841 14.6040 14.7341 14.7458 17.0124 17.0877 k = 0.1905 0.3299 0.4884 ( 1704 PWs) bands (ev): -36.9521 -36.9521 -16.2610 -16.2553 -14.5876 -14.5825 -14.4379 -14.4255 0.5046 0.5060 6.7732 6.7760 7.8630 8.0772 8.9534 9.2586 11.5136 11.5138 14.0383 14.0661 14.5569 14.5764 14.7025 14.7168 16.9470 17.0200 k = 0.1845 0.3196 0.4884 ( 1704 PWs) bands (ev): -36.9525 -36.9525 -16.2597 -16.2544 -14.5871 -14.5823 -14.4343 -14.4227 0.4850 0.4863 6.7258 6.7311 7.9472 8.1629 9.0050 9.3038 11.5153 11.5164 13.9519 13.9786 14.5308 14.5497 14.6715 14.6883 16.8741 16.9449 k = 0.1786 0.3093 0.4884 ( 1704 PWs) bands (ev): -36.9529 -36.9529 -16.2584 -16.2535 -14.5866 -14.5821 -14.4306 -14.4199 0.4652 0.4665 6.6772 6.6840 8.0351 8.2511 9.0584 9.3507 11.5211 11.5231 13.8664 13.8920 14.5053 14.5235 14.6414 14.6602 16.7952 16.8637 k = 0.1726 0.2990 0.4884 ( 1704 PWs) bands (ev): -36.9533 -36.9533 -16.2571 -16.2526 -14.5861 -14.5818 -14.4269 -14.4170 0.4455 0.4467 6.6275 6.6352 8.1263 8.3414 9.1138 9.3992 11.5309 11.5338 13.7822 13.8067 14.4804 14.4976 14.6122 14.6329 16.7114 16.7776 k = 0.1667 0.2887 0.4884 ( 1708 PWs) bands (ev): -36.9537 -36.9537 -16.2557 -16.2516 -14.5855 -14.5816 -14.4232 -14.4140 0.4259 0.4270 6.5771 6.5851 8.2203 8.4337 9.1711 9.4491 11.5448 11.5485 13.6997 13.7230 14.4559 14.4719 14.5842 14.6064 16.6236 16.6876 k = 0.1607 0.2784 0.4884 ( 1694 PWs) bands (ev): -36.9540 -36.9540 -16.2544 -16.2507 -14.5849 -14.5813 -14.4195 -14.4110 0.4064 0.4075 6.5260 6.5341 8.3168 8.5276 9.2302 9.5005 11.5625 11.5669 13.6190 13.6412 14.4318 14.4464 14.5575 14.5810 16.5328 16.5946 k = 0.1548 0.2681 0.4884 ( 1692 PWs) bands (ev): -36.9545 -36.9544 -16.2531 -16.2497 -14.5843 -14.5810 -14.4157 -14.4080 0.3871 0.3881 6.4746 6.4825 8.4155 8.6228 9.2911 9.5532 11.5839 11.5890 13.5403 13.5614 14.4080 14.4211 14.5322 14.5567 16.4396 16.4994 k = 0.1488 0.2577 0.4884 ( 1692 PWs) bands (ev): -36.9549 -36.9549 -16.2518 -16.2487 -14.5837 -14.5807 -14.4119 -14.4049 0.3680 0.3690 6.4230 6.4305 8.5158 8.7190 9.3538 9.6071 11.6089 11.6145 13.4637 13.4838 14.3847 14.3961 14.5086 14.5339 16.3448 16.4027 k = 0.1429 0.2474 0.4884 ( 1692 PWs) bands (ev): -36.9553 -36.9553 -16.2505 -16.2477 -14.5831 -14.5804 -14.4082 -14.4018 0.3493 0.3502 6.3715 6.3785 8.6176 8.8157 9.4182 9.6622 11.6371 11.6432 13.3894 13.4085 14.3617 14.3713 14.4867 14.5126 16.2488 16.3050 k = 0.1369 0.2371 0.4884 ( 1700 PWs) bands (ev): -36.9558 -36.9558 -16.2492 -16.2467 -14.5826 -14.5800 -14.4044 -14.3987 0.3310 0.3317 6.3203 6.3268 8.7204 8.9127 9.4842 9.7182 11.6684 11.6750 13.3175 13.3356 14.3390 14.3468 14.4668 14.4932 16.1523 16.2068 k = 0.1310 0.2268 0.4884 ( 1704 PWs) bands (ev): -36.9562 -36.9562 -16.2480 -16.2458 -14.5820 -14.5797 -14.4007 -14.3956 0.3130 0.3137 6.2696 6.2755 8.8239 9.0093 9.5519 9.7752 11.7025 11.7095 13.2482 13.2653 14.3166 14.3227 14.4490 14.4759 16.0556 16.1086 k = 0.1250 0.2165 0.4884 ( 1704 PWs) bands (ev): -36.9566 -36.9566 -16.2467 -16.2448 -14.5814 -14.5794 -14.3970 -14.3925 0.2956 0.2962 6.2196 6.2249 8.9276 9.1053 9.6212 9.8329 11.7393 11.7465 13.1814 13.1976 14.2945 14.2990 14.4336 14.4608 15.9592 16.0107 k = 0.1190 0.2062 0.4884 ( 1704 PWs) bands (ev): -36.9570 -36.9570 -16.2455 -16.2439 -14.5809 -14.5791 -14.3934 -14.3895 0.2787 0.2793 6.1706 6.1752 9.0312 9.2001 9.6919 9.8912 11.7784 11.7858 13.1174 13.1326 14.2726 14.2756 14.4206 14.4483 15.8635 15.9136 k = 0.1131 0.1959 0.4884 ( 1704 PWs) bands (ev): -36.9574 -36.9574 -16.2444 -16.2429 -14.5803 -14.5788 -14.3899 -14.3864 0.2623 0.2628 6.1226 6.1267 9.1342 9.2932 9.7639 9.9499 11.8195 11.8271 13.0561 13.0704 14.2509 14.2527 14.4103 14.4384 15.7688 15.8174 k = 0.1071 0.1856 0.4884 ( 1708 PWs) bands (ev): -36.9579 -36.9579 -16.2433 -16.2420 -14.5798 -14.5785 -14.3864 -14.3834 0.2466 0.2470 6.0760 6.0795 9.2360 9.3842 9.8371 10.0089 11.8623 11.8700 12.9976 13.0110 14.2295 14.2303 14.4027 14.4313 15.6755 15.7227 k = 0.1012 0.1753 0.4884 ( 1712 PWs) bands (ev): -36.9583 -36.9583 -16.2422 -16.2411 -14.5793 -14.5782 -14.3830 -14.3805 0.2315 0.2319 6.0308 6.0339 9.3363 9.4727 9.9111 10.0680 11.9065 11.9142 12.9420 12.9546 14.2083 14.2083 14.3981 14.4270 15.5840 15.6298 k = 0.0952 0.1650 0.4884 ( 1712 PWs) bands (ev): -36.9586 -36.9586 -16.2412 -16.2403 -14.5789 -14.5779 -14.3797 -14.3776 0.2171 0.2174 5.9874 5.9899 9.4346 9.5582 9.9857 10.1270 11.9518 11.9594 12.8894 12.9012 14.1868 14.1875 14.3965 14.4257 15.4947 15.5389 k = 0.0893 0.1546 0.4884 ( 1716 PWs) bands (ev): -36.9590 -36.9590 -16.2402 -16.2394 -14.5784 -14.5776 -14.3766 -14.3748 0.2034 0.2037 5.9457 5.9478 9.5301 9.6404 10.0604 10.1855 11.9977 12.0052 12.8399 12.8508 14.1659 14.1669 14.3979 14.4273 15.4081 15.4506 k = 0.0833 0.1443 0.4884 ( 1712 PWs) bands (ev): -36.9593 -36.9593 -16.2393 -16.2386 -14.5780 -14.5774 -14.3736 -14.3721 0.1905 0.1907 5.9060 5.9078 9.6225 9.7190 10.1347 10.2435 12.0440 12.0513 12.7934 12.8035 14.1455 14.1469 14.4024 14.4317 15.3245 15.3653 k = 0.0774 0.1340 0.4884 ( 1712 PWs) bands (ev): -36.9596 -36.9596 -16.2384 -16.2379 -14.5777 -14.5771 -14.3707 -14.3695 0.1783 0.1785 5.8684 5.8698 9.7111 9.7937 10.2079 10.3006 12.0900 12.0971 12.7500 12.7594 14.1258 14.1273 14.4096 14.4386 15.2446 15.2833 k = 0.0714 0.1237 0.4884 ( 1708 PWs) bands (ev): -36.9599 -36.9599 -16.2376 -16.2372 -14.5773 -14.5769 -14.3680 -14.3670 0.1670 0.1671 5.8331 5.8342 9.7953 9.8643 10.2795 10.3566 12.1355 12.1422 12.7099 12.7184 14.1068 14.1083 14.4194 14.4478 15.1689 15.2053 k = 0.0655 0.1134 0.4884 ( 1704 PWs) bands (ev): -36.9602 -36.9602 -16.2368 -16.2365 -14.5770 -14.5767 -14.3654 -14.3647 0.1564 0.1565 5.8001 5.8010 9.8747 9.9307 10.3486 10.4110 12.1799 12.1863 12.6730 12.6808 14.0886 14.0900 14.4315 14.4587 15.0980 15.1319 k = 0.0595 0.1031 0.4884 ( 1704 PWs) bands (ev): -36.9604 -36.9604 -16.2361 -16.2359 -14.5767 -14.5765 -14.3630 -14.3625 0.1467 0.1468 5.7697 5.7703 9.9485 9.9926 10.4146 10.4635 12.2227 12.2286 12.6394 12.6464 14.0713 14.0725 14.4452 14.4708 15.0328 15.0637 k = 0.0536 0.0928 0.4884 ( 1712 PWs) bands (ev): -36.9607 -36.9607 -16.2355 -16.2353 -14.5765 -14.5763 -14.3609 -14.3605 0.1379 0.1380 5.7418 5.7422 10.0164 10.0498 10.4767 10.5136 12.2633 12.2688 12.6092 12.6154 14.0549 14.0560 14.4597 14.4831 14.9740 15.0015 k = 0.0476 0.0825 0.4884 ( 1712 PWs) bands (ev): -36.9609 -36.9609 -16.2349 -16.2348 -14.5763 -14.5761 -14.3589 -14.3586 0.1300 0.1300 5.7166 5.7169 10.0778 10.1021 10.5342 10.5609 12.3013 12.3062 12.5825 12.5880 14.0397 14.0406 14.4740 14.4946 14.9229 14.9464 k = 0.0417 0.0722 0.4884 ( 1716 PWs) bands (ev): -36.9612 -36.9612 -16.2345 -16.2344 -14.5761 -14.5760 -14.3572 -14.3570 0.1229 0.1230 5.6941 5.6943 10.1326 10.1493 10.5864 10.6048 12.3359 12.3402 12.5596 12.5642 14.0257 14.0264 14.4869 14.5039 14.8802 14.8993 k = 0.0357 0.0619 0.4884 ( 1716 PWs) bands (ev): -36.9613 -36.9613 -16.2340 -16.2340 -14.5759 -14.5759 -14.3556 -14.3555 0.1168 0.1168 5.6745 5.6746 10.1802 10.1910 10.6328 10.6446 12.3663 12.3699 12.5406 12.5444 14.0131 14.0136 14.4970 14.5099 14.8470 14.8613 k = 0.0298 0.0515 0.4884 ( 1716 PWs) bands (ev): -36.9615 -36.9615 -16.2337 -16.2336 -14.5758 -14.5758 -14.3543 -14.3542 0.1116 0.1116 5.6578 5.6579 10.2207 10.2270 10.6729 10.6798 12.3918 12.3945 12.5261 12.5290 14.0021 14.0024 14.5033 14.5120 14.8234 14.8328 k = 0.0238 0.0412 0.4884 ( 1716 PWs) bands (ev): -36.9616 -36.9616 -16.2334 -16.2333 -14.5757 -14.5757 -14.3532 -14.3532 0.1073 0.1073 5.6441 5.6441 10.2538 10.2571 10.7062 10.7098 12.4113 12.4131 12.5164 12.5184 13.9928 13.9930 14.5055 14.5104 14.8084 14.8138 k = 0.0179 0.0309 0.4884 ( 1716 PWs) bands (ev): -36.9617 -36.9617 -16.2331 -16.2331 -14.5756 -14.5756 -14.3524 -14.3524 0.1040 0.1040 5.6333 5.6334 10.2794 10.2808 10.7324 10.7339 12.4242 12.4252 12.5118 12.5128 13.9853 13.9854 14.5043 14.5065 14.8003 14.8027 k = 0.0119 0.0206 0.4884 ( 1712 PWs) bands (ev): -36.9617 -36.9617 -16.2330 -16.2329 -14.5756 -14.5755 -14.3518 -14.3518 0.1016 0.1016 5.6256 5.6256 10.2977 10.2981 10.7511 10.7516 12.4312 12.4315 12.5111 12.5115 13.9799 13.9799 14.5015 14.5022 14.7966 14.7973 k = 0.0060 0.0103 0.4884 ( 1708 PWs) bands (ev): -36.9617 -36.9617 -16.2329 -16.2329 -14.5755 -14.5755 -14.3514 -14.3514 0.1002 0.1002 5.6210 5.6210 10.3085 10.3086 10.7624 10.7625 12.4340 12.4340 12.5121 12.5121 13.9766 13.9766 14.4988 14.4989 14.7952 14.7953 k = 0.0000 0.0000 0.4884 ( 1708 PWs) bands (ev): -36.9617 -36.9617 -16.2328 -16.2328 -14.5755 -14.5755 -14.3513 -14.3513 0.0997 0.0997 5.6195 5.6195 10.3121 10.3121 10.7661 10.7661 12.4346 12.4346 12.5126 12.5126 13.9755 13.9755 14.4978 14.4978 14.7949 14.7949 k = 0.5000 0.2887 0.4884 ( 1680 PWs) bands (ev): -36.9487 -36.9487 -16.2679 -16.2679 -14.5961 -14.5961 -14.4478 -14.4478 0.6741 0.6741 6.9921 6.9921 7.3308 7.3308 8.9534 8.9534 11.7163 11.7163 14.7426 14.7426 14.8980 14.8980 14.9541 14.9541 16.2335 16.2335 k = 0.5000 0.2887 0.4764 ( 1688 PWs) bands (ev): -36.9488 -36.9488 -16.2679 -16.2678 -14.5961 -14.5960 -14.4479 -14.4478 0.6731 0.6745 6.9501 7.0340 7.2881 7.3744 8.9535 8.9562 11.7158 11.7173 14.6726 14.7327 14.8967 14.9110 14.9580 15.0153 16.2335 16.2378 k = 0.5000 0.2887 0.4645 ( 1688 PWs) bands (ev): -36.9488 -36.9488 -16.2678 -16.2677 -14.5960 -14.5957 -14.4480 -14.4478 0.6716 0.6743 6.9085 7.0745 7.2476 7.4185 8.9563 8.9618 11.7158 11.7188 14.5827 14.6531 14.9045 14.9129 15.0196 15.1041 16.2379 16.2463 k = 0.5000 0.2887 0.4526 ( 1688 PWs) bands (ev): -36.9489 -36.9489 -16.2677 -16.2674 -14.5957 -14.5952 -14.4481 -14.4479 0.6695 0.6735 6.8674 7.1083 7.2147 7.4628 8.9620 8.9701 11.7162 11.7208 14.4891 14.5591 14.9032 14.9117 15.1014 15.1961 16.2473 16.2593 k = 0.5000 0.2887 0.4407 ( 1688 PWs) bands (ev): -36.9489 -36.9489 -16.2675 -16.2672 -14.5952 -14.5946 -14.4483 -14.4480 0.6668 0.6722 6.8270 7.1148 7.2100 7.5073 8.9705 8.9812 11.7169 11.7230 14.3957 14.4633 14.8989 14.9088 15.1845 15.2851 16.2621 16.2771 k = 0.5000 0.2887 0.4288 ( 1694 PWs) bands (ev): -36.9490 -36.9490 -16.2672 -16.2668 -14.5945 -14.5938 -14.4485 -14.4481 0.6635 0.6702 6.7871 7.0870 7.2405 7.5519 8.9819 8.9950 11.7176 11.7253 14.3043 14.3691 14.8927 14.9045 15.2635 15.3680 16.2831 16.2999 k = 0.5000 0.2887 0.4169 ( 1698 PWs) bands (ev): -36.9491 -36.9491 -16.2669 -16.2664 -14.5938 -14.5929 -14.4488 -14.4483 0.6598 0.6677 6.7479 7.0480 7.2832 7.5967 8.9961 9.0114 11.7181 11.7274 14.2164 14.2783 14.8849 14.8989 15.3361 15.4426 16.3111 16.3281 k = 0.5000 0.2887 0.4050 ( 1694 PWs) bands (ev): -36.9492 -36.9492 -16.2665 -16.2660 -14.5928 -14.5918 -14.4490 -14.4485 0.6555 0.6646 6.7094 7.0062 7.3297 7.6416 9.0131 9.0305 11.7180 11.7289 14.1329 14.1919 14.8757 14.8919 15.4010 15.5075 16.3464 16.3618 k = 0.5000 0.2887 0.3931 ( 1690 PWs) bands (ev): -36.9493 -36.9493 -16.2660 -16.2655 -14.5918 -14.5906 -14.4493 -14.4488 0.6507 0.6610 6.6716 6.9635 7.3781 7.6865 9.0329 9.0522 11.7170 11.7295 14.0546 14.1109 14.8650 14.8835 15.4573 15.5618 16.3888 16.4006 k = 0.5000 0.2887 0.3812 ( 1694 PWs) bands (ev): -36.9494 -36.9494 -16.2655 -16.2649 -14.5906 -14.5893 -14.4497 -14.4491 0.6455 0.6568 6.6344 6.9204 7.4280 7.7316 9.0554 9.0765 11.7145 11.7286 13.9825 14.0362 14.8527 14.8737 15.5047 15.6053 16.4373 16.4433 k = 0.5000 0.2887 0.3692 ( 1698 PWs) bands (ev): -36.9496 -36.9496 -16.2649 -16.2643 -14.5892 -14.5878 -14.4500 -14.4494 0.6399 0.6522 6.5979 6.8774 7.4789 7.7769 9.0807 9.1032 11.7102 11.7258 13.9174 13.9685 14.8387 14.8623 15.5437 15.6389 16.4862 16.4888 k = 0.5000 0.2887 0.3573 ( 1698 PWs) bands (ev): -36.9498 -36.9497 -16.2643 -16.2636 -14.5878 -14.5863 -14.4504 -14.4497 0.6338 0.6470 6.5620 6.8344 7.5308 7.8223 9.1086 9.1324 11.7036 11.7206 13.8600 13.9086 14.8229 14.8491 15.5748 15.6637 16.4997 16.5003 k = 0.5000 0.2887 0.3454 ( 1698 PWs) bands (ev): -36.9499 -36.9499 -16.2637 -16.2629 -14.5863 -14.5847 -14.4508 -14.4500 0.6274 0.6415 6.5269 6.7916 7.5837 7.8680 9.1392 9.1639 11.6941 11.7123 13.8112 13.8573 14.8050 14.8340 15.5990 15.6810 16.3871 16.4110 k = 0.5000 0.2887 0.3335 ( 1698 PWs) bands (ev): -36.9501 -36.9501 -16.2630 -16.2622 -14.5847 -14.5830 -14.4512 -14.4503 0.6207 0.6355 6.4924 6.7492 7.6374 7.9139 9.1722 9.1978 11.6813 11.7006 13.7714 13.8149 14.7849 14.8168 15.6173 15.6922 16.2655 16.2950 k = 0.5000 0.2887 0.3216 ( 1694 PWs) bands (ev): -36.9502 -36.9502 -16.2623 -16.2614 -14.5830 -14.5812 -14.4516 -14.4507 0.6136 0.6291 6.4586 6.7071 7.6920 7.9600 9.2078 9.2339 11.6648 11.6851 13.7413 13.7822 14.7622 14.7970 15.6306 15.6982 16.1458 16.1780 k = 0.5000 0.2887 0.3097 ( 1692 PWs) bands (ev): -36.9504 -36.9504 -16.2615 -16.2606 -14.5812 -14.5793 -14.4519 -14.4510 0.6063 0.6223 6.4256 6.6655 7.7473 8.0064 9.2457 9.2722 11.6443 11.6653 13.7212 13.7593 14.7365 14.7744 15.6398 15.6998 16.0297 16.0634 k = 0.5000 0.2887 0.2978 ( 1692 PWs) bands (ev): -36.9506 -36.9506 -16.2607 -16.2598 -14.5793 -14.5774 -14.4523 -14.4514 0.5988 0.6152 6.3933 6.6244 7.8034 8.0531 9.2859 9.3126 11.6197 11.6412 13.7113 13.7466 14.7075 14.7483 15.6455 15.6966 15.9193 15.9526 k = 0.5000 0.2887 0.2859 ( 1692 PWs) bands (ev): -36.9508 -36.9508 -16.2599 -16.2590 -14.5775 -14.5755 -14.4526 -14.4517 0.5911 0.6079 6.3618 6.5839 7.8601 8.1000 9.3283 9.3549 11.5909 11.6127 13.7116 13.7440 14.6745 14.7182 15.6481 15.6855 15.8193 15.8469 k = 0.5000 0.2887 0.2740 ( 1688 PWs) bands (ev): -36.9509 -36.9509 -16.2591 -16.2581 -14.5756 -14.5736 -14.4530 -14.4520 0.5832 0.6003 6.3311 6.5441 7.9174 8.1473 9.3726 9.3991 11.5581 11.5799 13.7220 13.7514 14.6371 14.6834 15.6470 15.6513 15.7467 15.7483 k = 0.5000 0.2887 0.2620 ( 1682 PWs) bands (ev): -36.9511 -36.9511 -16.2582 -16.2573 -14.5737 -14.5717 -14.4532 -14.4523 0.5753 0.5926 6.3013 6.5050 7.9753 8.1949 9.4189 9.4451 11.5215 11.5432 13.7421 13.7684 14.5949 14.6431 15.5803 15.6285 15.6717 15.7163 k = 0.5000 0.2887 0.2501 ( 1688 PWs) bands (ev): -36.9513 -36.9513 -16.2574 -16.2564 -14.5718 -14.5697 -14.4535 -14.4525 0.5673 0.5846 6.2724 6.4667 8.0336 8.2428 9.4669 9.4927 11.4814 11.5029 13.7715 13.7947 14.5471 14.5967 15.4994 15.5563 15.6548 15.7027 k = 0.5000 0.2887 0.2382 ( 1694 PWs) bands (ev): -36.9516 -36.9516 -16.2566 -16.2556 -14.5699 -14.5678 -14.4537 -14.4527 0.5594 0.5766 6.2445 6.4294 8.0923 8.2909 9.5165 9.5417 11.4383 11.4594 13.8097 13.8297 14.4938 14.5435 15.4227 15.4786 15.6501 15.6927 k = 0.5000 0.2887 0.2263 ( 1694 PWs) bands (ev): -36.9518 -36.9518 -16.2557 -16.2548 -14.5680 -14.5660 -14.4539 -14.4529 0.5515 0.5686 6.2176 6.3930 8.1512 8.3391 9.5675 9.5921 11.3926 11.4132 13.8560 13.8727 14.4349 14.4836 15.3535 15.4077 15.6461 15.6838 k = 0.5000 0.2887 0.2144 ( 1694 PWs) bands (ev): -36.9520 -36.9520 -16.2549 -16.2539 -14.5661 -14.5642 -14.4540 -14.4531 0.5436 0.5605 6.1917 6.3576 8.2102 8.3875 9.6196 9.6436 11.3448 11.3649 13.9098 13.9229 14.3710 14.4171 15.2928 15.3443 15.6421 15.6753 k = 0.5000 0.2887 0.2025 ( 1698 PWs) bands (ev): -36.9522 -36.9522 -16.2541 -16.2532 -14.5644 -14.5624 -14.4541 -14.4532 0.5360 0.5525 6.1670 6.3234 8.2691 8.4358 9.6727 9.6959 11.2955 11.3149 13.9704 13.9790 14.3033 14.3450 15.2403 15.2886 15.6381 15.6671 k = 0.5000 0.2887 0.1906 ( 1702 PWs) bands (ev): -36.9525 -36.9525 -16.2533 -16.2524 -14.5626 -14.5608 -14.4542 -14.4533 0.5285 0.5445 6.1435 6.2904 8.3279 8.4840 9.7264 9.7489 11.2450 11.2637 14.0371 14.0380 14.2352 14.2684 15.1954 15.2399 15.6342 15.6592 k = 0.5000 0.2887 0.1787 ( 1698 PWs) bands (ev): -36.9526 -36.9526 -16.2525 -16.2516 -14.5610 -14.5592 -14.4542 -14.4533 0.5212 0.5367 6.1213 6.2587 8.3863 8.5319 9.7806 9.8024 11.1938 11.2119 14.0814 14.1078 14.1855 14.1898 15.1574 15.1976 15.6307 15.6518 k = 0.5000 0.2887 0.1668 ( 1694 PWs) bands (ev): -36.9528 -36.9528 -16.2518 -16.2509 -14.5594 -14.5577 -14.4541 -14.4533 0.5142 0.5292 6.1004 6.2284 8.4440 8.5793 9.8349 9.8559 11.1425 11.1598 14.0478 14.1023 14.1904 14.2162 15.1251 15.1610 15.6278 15.6451 k = 0.5000 0.2887 0.1548 ( 1694 PWs) bands (ev): -36.9529 -36.9529 -16.2511 -16.2503 -14.5579 -14.5563 -14.4540 -14.4533 0.5076 0.5218 6.0810 6.1995 8.5009 8.6260 9.8889 9.9091 11.0913 11.1079 13.9770 14.0209 14.2704 14.2880 15.0978 15.1293 15.6257 15.6391 k = 0.5000 0.2887 0.1429 ( 1696 PWs) bands (ev): -36.9531 -36.9531 -16.2504 -16.2496 -14.5566 -14.5550 -14.4539 -14.4532 0.5013 0.5147 6.0629 6.1721 8.5567 8.6717 9.9423 9.9617 11.0409 11.0567 13.9009 13.9388 14.3551 14.3693 15.0747 15.1018 15.6246 15.6342 k = 0.5000 0.2887 0.1310 ( 1692 PWs) bands (ev): -36.9533 -36.9533 -16.2498 -16.2490 -14.5553 -14.5538 -14.4538 -14.4531 0.4954 0.5080 6.0465 6.1463 8.6110 8.7160 9.9947 10.0133 10.9915 11.0065 13.8250 13.8582 14.4426 14.4550 15.0553 15.0780 15.6250 15.6306 k = 0.5000 0.2887 0.1191 ( 1688 PWs) bands (ev): -36.9534 -36.9534 -16.2492 -16.2485 -14.5541 -14.5528 -14.4536 -14.4530 0.4899 0.5016 6.0316 6.1222 8.6635 8.7587 10.0455 10.0634 10.9437 10.9579 13.7510 13.7803 14.5318 14.5435 15.0390 15.0573 15.6274 15.6288 k = 0.5000 0.2887 0.1072 ( 1692 PWs) bands (ev): -36.9535 -36.9535 -16.2486 -16.2480 -14.5530 -14.5518 -14.4534 -14.4529 0.4849 0.4956 6.0183 6.0997 8.7138 8.7993 10.0943 10.1114 10.8979 10.9113 13.6803 13.7060 14.6214 14.6332 15.0258 15.0394 15.6292 15.6322 k = 0.5000 0.2887 0.0953 ( 1692 PWs) bands (ev): -36.9537 -36.9537 -16.2481 -16.2475 -14.5520 -14.5510 -14.4532 -14.4527 0.4805 0.4901 6.0068 6.0790 8.7614 8.8373 10.1407 10.1568 10.8545 10.8671 13.6139 13.6363 14.7097 14.7226 15.0156 15.0239 15.6325 15.6402 k = 0.5000 0.2887 0.0834 ( 1692 PWs) bands (ev): -36.9538 -36.9538 -16.2476 -16.2472 -14.5512 -14.5502 -14.4530 -14.4526 0.4765 0.4851 5.9970 6.0601 8.8059 8.8722 10.1839 10.1991 10.8142 10.8260 13.5528 13.5721 14.7941 14.8100 15.0093 15.0106 15.6398 15.6524 k = 0.5000 0.2887 0.0715 ( 1692 PWs) bands (ev): -36.9539 -36.9539 -16.2472 -16.2468 -14.5504 -14.5496 -14.4528 -14.4524 0.4731 0.4806 5.9890 6.0430 8.8466 8.9036 10.2234 10.2375 10.7775 10.7883 13.4978 13.5141 14.8694 14.8928 14.9997 15.0095 15.6521 15.6700 k = 0.5000 0.2887 0.0596 ( 1688 PWs) bands (ev): -36.9539 -36.9539 -16.2469 -16.2465 -14.5498 -14.5491 -14.4526 -14.4523 0.4703 0.4766 5.9829 6.0278 8.8832 8.9307 10.2587 10.2715 10.7450 10.7548 13.4498 13.4633 14.9244 14.9654 14.9939 15.0248 15.6711 15.6942 k = 0.5000 0.2887 0.0476 ( 1680 PWs) bands (ev): -36.9539 -36.9539 -16.2466 -16.2463 -14.5492 -14.5487 -14.4524 -14.4522 0.4682 0.4732 5.9786 6.0145 8.9150 8.9530 10.2892 10.3003 10.7173 10.7259 13.4096 13.4203 14.9486 14.9786 15.0394 15.0626 15.6978 15.7256 k = 0.5000 0.2887 0.0357 ( 1684 PWs) bands (ev): -36.9540 -36.9540 -16.2463 -16.2461 -14.5488 -14.5484 -14.4523 -14.4521 0.4666 0.4704 5.9762 6.0031 8.9414 8.9700 10.3142 10.3233 10.6951 10.7021 13.3778 13.3858 14.9555 14.9730 15.0928 15.1061 15.7326 15.7631 k = 0.5000 0.2887 0.0238 ( 1684 PWs) bands (ev): -36.9541 -36.9541 -16.2462 -16.2460 -14.5485 -14.5482 -14.4522 -14.4521 0.4656 0.4682 5.9758 5.9937 8.9621 8.9812 10.3332 10.3397 10.6791 10.6841 13.3550 13.3604 14.9578 14.9680 15.1326 15.1406 15.7730 15.8019 k = 0.5000 0.2887 0.0119 ( 1682 PWs) bands (ev): -36.9541 -36.9541 -16.2460 -16.2460 -14.5483 -14.5481 -14.4521 -14.4521 0.4653 0.4666 5.9773 5.9863 8.9766 8.9861 10.3457 10.3490 10.6698 10.6724 13.3417 13.3444 14.9594 14.9641 15.1574 15.1613 15.8117 15.8308 k = 0.5000 0.2887-0.0000 ( 1686 PWs) bands (ev): -36.9541 -36.9541 -16.2460 -16.2460 -14.5481 -14.5481 -14.4521 -14.4521 0.4656 0.4656 5.9808 5.9808 8.9846 8.9846 10.3510 10.3510 10.6676 10.6676 13.3381 13.3381 14.9613 14.9613 15.1670 15.1670 15.8351 15.8351 k = 0.3333 0.5774-0.0000 ( 1704 PWs) bands (ev): -36.9526 -36.9526 -16.2590 -16.2434 -14.5221 -14.5211 -14.5102 -14.4877 0.6674 0.7130 6.4974 6.8380 7.4604 7.7853 9.0924 9.1273 12.3873 12.4182 13.1501 13.3411 13.5904 13.6629 13.7496 13.8164 17.7451 17.8067 k = 0.3333 0.5774 0.0119 ( 1710 PWs) bands (ev): -36.9527 -36.9526 -16.2591 -16.2434 -14.5222 -14.5211 -14.5103 -14.4876 0.6675 0.7131 6.4994 6.8401 7.4590 7.7841 9.0889 9.1238 12.3843 12.4144 13.1573 13.3473 13.5946 13.6668 13.7510 13.8175 17.7381 17.7996 k = 0.3333 0.5774 0.0238 ( 1704 PWs) bands (ev): -36.9526 -36.9526 -16.2591 -16.2435 -14.5226 -14.5210 -14.5106 -14.4875 0.6680 0.7134 6.5053 6.8464 7.4550 7.7804 9.0782 9.1134 12.3759 12.4035 13.1784 13.3655 13.6073 13.6784 13.7554 13.8209 17.7175 17.7788 k = 0.3333 0.5774 0.0357 ( 1704 PWs) bands (ev): -36.9526 -36.9525 -16.2593 -16.2437 -14.5231 -14.5207 -14.5111 -14.4874 0.6688 0.7139 6.5151 6.8568 7.4483 7.7744 9.0607 9.0962 12.3625 12.3866 13.2121 13.3949 13.6282 13.6970 13.7632 13.8266 17.6847 17.7457 k = 0.3333 0.5774 0.0476 ( 1704 PWs) bands (ev): -36.9525 -36.9525 -16.2594 -16.2439 -14.5238 -14.5205 -14.5118 -14.4871 0.6699 0.7146 6.5288 6.8713 7.4390 7.7661 9.0365 9.0726 12.3453 12.3655 13.2568 13.4346 13.6570 13.7211 13.7755 13.8346 17.6414 17.7021 k = 0.3333 0.5774 0.0596 ( 1698 PWs) bands (ev): -36.9524 -36.9524 -16.2597 -16.2441 -14.5246 -14.5201 -14.5126 -14.4868 0.6713 0.7155 6.5463 6.8900 7.4271 7.7555 9.0062 9.0429 12.3253 12.3417 13.3108 13.4833 13.6933 13.7473 13.7954 13.8449 17.5899 17.6499 k = 0.3333 0.5774 0.0715 ( 1701 PWs) bands (ev): -36.9523 -36.9523 -16.2599 -16.2444 -14.5257 -14.5196 -14.5137 -14.4864 0.6730 0.7166 6.5676 6.9127 7.4128 7.7427 8.9701 9.0076 12.3035 12.3165 13.3726 13.5398 13.7364 13.7708 13.8269 13.8574 17.5319 17.5910 k = 0.3333 0.5774 0.0834 ( 1701 PWs) bands (ev): -36.9522 -36.9522 -16.2602 -16.2448 -14.5270 -14.5191 -14.5150 -14.4860 0.6750 0.7178 6.5926 6.9393 7.3963 7.7279 8.9288 8.9672 12.2809 12.2909 13.4410 13.6030 13.7858 13.7913 13.8697 13.8722 17.4692 17.5272 k = 0.3333 0.5774 0.0953 ( 1698 PWs) bands (ev): -36.9521 -36.9521 -16.2606 -16.2452 -14.5284 -14.5185 -14.5164 -14.4855 0.6773 0.7193 6.6212 6.9699 7.3775 7.7111 8.8828 8.9222 12.2581 12.2658 13.5150 13.6718 13.8112 13.8407 13.8895 13.9208 17.4033 17.4600 k = 0.3333 0.5774 0.1072 ( 1698 PWs) bands (ev): -36.9520 -36.9519 -16.2610 -16.2457 -14.5300 -14.5180 -14.5178 -14.4850 0.6799 0.7209 6.6533 7.0043 7.3568 7.6925 8.8328 8.8732 12.2357 12.2418 13.5938 13.7452 13.8320 13.9006 13.9094 13.9777 17.3353 17.3904 k = 0.3333 0.5774 0.1191 ( 1698 PWs) bands (ev): -36.9518 -36.9518 -16.2615 -16.2462 -14.5317 -14.5197 -14.5171 -14.4844 0.6827 0.7227 6.6889 7.0425 7.3342 7.6722 8.7793 8.8208 12.2143 12.2191 13.6770 13.8213 13.8544 13.9330 13.9645 14.0391 17.2663 17.3195 k = 0.3333 0.5774 0.1310 ( 1698 PWs) bands (ev): -36.9517 -36.9517 -16.2619 -16.2468 -14.5336 -14.5216 -14.5163 -14.4837 0.6858 0.7246 6.7277 7.0842 7.3099 7.6505 8.7230 8.7656 12.1940 12.1980 13.7638 13.8785 13.8953 13.9647 14.0319 14.1040 17.1971 17.2482 k = 0.3333 0.5774 0.1429 ( 1692 PWs) bands (ev): -36.9515 -36.9515 -16.2625 -16.2474 -14.5356 -14.5236 -14.5154 -14.4830 0.6891 0.7267 6.7697 7.1295 7.2841 7.6274 8.6643 8.7080 12.1752 12.1788 13.8540 13.9044 13.9512 14.0198 14.1020 14.1715 17.1284 17.1770 k = 0.3333 0.5774 0.1548 ( 1683 PWs) bands (ev): -36.9513 -36.9512 -16.2630 -16.2480 -14.5377 -14.5257 -14.5145 -14.4823 0.6926 0.7289 6.8146 7.1781 7.2571 7.6032 8.6040 8.6487 12.1580 12.1615 13.9320 13.9471 13.9870 14.0998 14.1740 14.2408 17.0607 17.1065 k = 0.3333 0.5774 0.1668 ( 1683 PWs) bands (ev): -36.9511 -36.9511 -16.2636 -16.2487 -14.5400 -14.5279 -14.5136 -14.4815 0.6963 0.7312 6.8623 7.2289 7.2299 7.5780 8.5425 8.5881 12.1425 12.1461 13.9613 14.0180 14.0428 14.1890 14.2473 14.3111 16.9946 17.0373 k = 0.3333 0.5774 0.1787 ( 1683 PWs) bands (ev): -36.9509 -36.9509 -16.2642 -16.2495 -14.5423 -14.5302 -14.5126 -14.4807 0.7001 0.7337 6.9125 7.1998 7.2845 7.5522 8.4804 8.5266 12.1287 12.1326 13.9922 14.0487 14.1407 14.2823 14.3213 14.3817 16.9304 16.9697 k = 0.3333 0.5774 0.1906 ( 1683 PWs) bands (ev): -36.9507 -36.9507 -16.2649 -16.2502 -14.5447 -14.5326 -14.5116 -14.4799 0.7042 0.7362 6.9650 7.1700 7.3417 7.5261 8.4181 8.4647 12.1167 12.1210 14.0247 14.0801 14.2406 14.3784 14.3954 14.4519 16.8686 16.9041 k = 0.3333 0.5774 0.2025 ( 1689 PWs) bands (ev): -36.9506 -36.9505 -16.2655 -16.2510 -14.5471 -14.5351 -14.5105 -14.4790 0.7084 0.7388 7.0194 7.1396 7.4001 7.5009 8.3563 8.4028 12.1064 12.1112 14.0585 14.1126 14.3418 14.4691 14.4765 14.5210 16.8096 16.8408 k = 0.3333 0.5774 0.2144 ( 1689 PWs) bands (ev): -36.9504 -36.9503 -16.2662 -16.2518 -14.5496 -14.5375 -14.5094 -14.4781 0.7126 0.7415 7.0754 7.1089 7.4468 7.4897 8.2955 8.3413 12.0977 12.1032 14.0936 14.1461 14.4438 14.5424 14.5764 14.5884 16.7536 16.7803 k = 0.3333 0.5774 0.2263 ( 1677 PWs) bands (ev): -36.9501 -36.9500 -16.2669 -16.2526 -14.5521 -14.5401 -14.5083 -14.4772 0.7170 0.7442 7.0781 7.1324 7.4359 7.5381 8.2363 8.2805 12.0906 12.0967 14.1298 14.1805 14.5449 14.6162 14.6535 14.6776 16.7010 16.7227 k = 0.3333 0.5774 0.2382 ( 1677 PWs) bands (ev): -36.9499 -36.9498 -16.2676 -16.2534 -14.5546 -14.5426 -14.5072 -14.4763 0.7214 0.7470 7.0473 7.1900 7.4104 7.6032 8.1792 8.2206 12.0850 12.0918 14.1670 14.2157 14.6399 14.6948 14.7157 14.7799 16.6521 16.6684 k = 0.3333 0.5774 0.2501 ( 1686 PWs) bands (ev): -36.9497 -36.9497 -16.2683 -16.2542 -14.5572 -14.5451 -14.5061 -14.4754 0.7259 0.7497 7.0167 7.2474 7.3836 7.6714 8.1251 8.1621 12.0809 12.0883 14.2049 14.2516 14.7199 14.7744 14.7864 14.8831 16.6070 16.6175 k = 0.3333 0.5774 0.2620 ( 1677 PWs) bands (ev): -36.9495 -36.9494 -16.2690 -16.2551 -14.5597 -14.5476 -14.5050 -14.4745 0.7304 0.7525 6.9865 7.3036 7.3567 7.7414 8.0749 8.1051 12.0780 12.0861 14.2434 14.2880 14.7867 14.8294 14.8887 14.9870 16.5659 16.5704 k = 0.3333 0.5774 0.2740 ( 1677 PWs) bands (ev): -36.9493 -36.9492 -16.2698 -16.2559 -14.5621 -14.5501 -14.5039 -14.4736 0.7349 0.7553 6.9568 7.3302 7.3571 7.8126 8.0299 8.0498 12.0763 12.0850 14.2823 14.3246 14.8460 14.8801 14.9952 15.0913 16.5272 16.5286 k = 0.3333 0.5774 0.2859 ( 1665 PWs) bands (ev): -36.9490 -36.9489 -16.2705 -16.2567 -14.5646 -14.5525 -14.5028 -14.4727 0.7393 0.7581 6.9279 7.3042 7.4061 7.8846 7.9919 7.9966 12.0756 12.0850 14.3213 14.3614 14.8999 14.9262 15.1035 15.1959 16.4881 16.4933 k = 0.3333 0.5774 0.2978 ( 1665 PWs) bands (ev): -36.9488 -36.9487 -16.2712 -16.2575 -14.5669 -14.5549 -14.5018 -14.4719 0.7437 0.7608 6.8998 7.2790 7.4480 7.9455 7.9569 7.9634 12.0759 12.0858 14.3603 14.3981 14.9486 14.9675 15.2126 15.3006 16.4263 16.4533 k = 0.3333 0.5774 0.3097 ( 1677 PWs) bands (ev): -36.9487 -36.9486 -16.2718 -16.2583 -14.5692 -14.5572 -14.5007 -14.4710 0.7479 0.7634 6.8726 7.2546 7.4795 7.8967 7.9473 8.0290 12.0769 12.0874 14.3988 14.4343 14.9924 15.0039 15.3222 15.4051 16.2852 16.3694 k = 0.3333 0.5774 0.3216 ( 1680 PWs) bands (ev): -36.9485 -36.9485 -16.2725 -16.2591 -14.5715 -14.5594 -14.4997 -14.4702 0.7521 0.7659 6.8466 7.2312 7.4981 7.8505 7.9460 8.1006 12.0787 12.0896 14.4367 14.4700 15.0312 15.0354 15.4319 15.5094 16.1413 16.2180 k = 0.3333 0.5774 0.3335 ( 1686 PWs) bands (ev): -36.9484 -36.9484 -16.2732 -16.2598 -14.5736 -14.5615 -14.4988 -14.4695 0.7561 0.7684 6.8218 7.2089 7.5030 7.8069 7.9598 8.1710 12.0810 12.0923 14.4737 14.5047 15.0621 15.0651 15.5415 15.6132 16.0030 16.0732 k = 0.3333 0.5774 0.3454 ( 1680 PWs) bands (ev): -36.9482 -36.9481 -16.2738 -16.2605 -14.5756 -14.5635 -14.4979 -14.4687 0.7599 0.7707 6.7984 7.1879 7.4963 7.7660 7.9864 8.2398 12.0837 12.0954 14.5096 14.5384 15.0843 15.0943 15.6508 15.7163 15.8715 15.9359 k = 0.3333 0.5774 0.3573 ( 1680 PWs) bands (ev): -36.9480 -36.9480 -16.2744 -16.2612 -14.5775 -14.5654 -14.4970 -14.4680 0.7635 0.7730 6.7765 7.1682 7.4818 7.7281 8.0217 8.3063 12.0867 12.0987 14.5439 14.5706 15.1024 15.1188 15.7477 15.7597 15.7995 15.8254 k = 0.3333 0.5774 0.3692 ( 1677 PWs) bands (ev): -36.9478 -36.9478 -16.2749 -16.2618 -14.5792 -14.5672 -14.4962 -14.4674 0.7669 0.7751 6.7561 7.1499 7.4627 7.6931 8.0620 8.3701 12.0899 12.1022 14.5764 14.6011 15.1167 15.1391 15.6321 15.6836 15.8679 15.9217 k = 0.3333 0.5774 0.3812 ( 1674 PWs) bands (ev): -36.9477 -36.9477 -16.2754 -16.2624 -14.5809 -14.5688 -14.4954 -14.4668 0.7701 0.7770 6.7374 7.1332 7.4416 7.6613 8.1041 8.4304 12.0932 12.1057 14.6068 14.6296 15.1277 15.1555 15.5254 15.5714 15.9754 16.0221 k = 0.3333 0.5774 0.3931 ( 1674 PWs) bands (ev): -36.9476 -36.9475 -16.2759 -16.2629 -14.5823 -14.5703 -14.4948 -14.4662 0.7729 0.7788 6.7205 7.1180 7.4204 7.6325 8.1459 8.4866 12.0964 12.1091 14.6348 14.6558 15.1359 15.1685 15.4282 15.4688 16.0817 16.1214 k = 0.3333 0.5774 0.4050 ( 1674 PWs) bands (ev): -36.9475 -36.9474 -16.2763 -16.2634 -14.5836 -14.5716 -14.4942 -14.4657 0.7755 0.7803 6.7054 7.1044 7.4001 7.6070 8.1857 8.5382 12.0996 12.1124 14.6600 14.6794 15.1416 15.1786 15.3412 15.3765 16.1867 16.2191 k = 0.3333 0.5774 0.4169 ( 1674 PWs) bands (ev): -36.9474 -36.9473 -16.2767 -16.2638 -14.5848 -14.5728 -14.4936 -14.4653 0.7778 0.7817 6.6921 7.0925 7.3815 7.5848 8.2224 8.5844 12.1024 12.1154 14.6823 14.7002 15.1451 15.1862 15.2653 15.2953 16.2873 16.3149 k = 0.3333 0.5774 0.4288 ( 1662 PWs) bands (ev): -36.9472 -36.9472 -16.2770 -16.2642 -14.5858 -14.5738 -14.4932 -14.4649 0.7798 0.7829 6.6808 7.0824 7.3652 7.5660 8.2549 8.6247 12.1051 12.1181 14.7013 14.7178 15.1450 15.1919 15.2026 15.2256 16.3114 16.3939 k = 0.3333 0.5774 0.4407 ( 1668 PWs) bands (ev): -36.9472 -36.9471 -16.2772 -16.2645 -14.5866 -14.5746 -14.4928 -14.4646 0.7814 0.7839 6.6715 7.0741 7.3514 7.5505 8.2825 8.6585 12.1073 12.1204 14.7169 14.7322 15.1297 15.1656 15.1682 15.1958 16.3121 16.4059 k = 0.3333 0.5774 0.4526 ( 1668 PWs) bands (ev): -36.9471 -36.9471 -16.2774 -16.2647 -14.5872 -14.5752 -14.4925 -14.4644 0.7827 0.7847 6.6642 7.0675 7.3405 7.5384 8.3047 8.6854 12.1091 12.1222 14.7289 14.7432 15.0950 15.1233 15.1592 15.1986 16.3127 16.4084 k = 0.3333 0.5774 0.4645 ( 1668 PWs) bands (ev): -36.9471 -36.9470 -16.2776 -16.2649 -14.5877 -14.5757 -14.4923 -14.4642 0.7836 0.7853 6.6589 7.0628 7.3326 7.5297 8.3208 8.7049 12.1104 12.1236 14.7374 14.7509 15.0662 15.0912 15.1583 15.2003 16.3133 16.4104 k = 0.3333 0.5774 0.4764 ( 1656 PWs) bands (ev): -36.9469 -36.9469 -16.2777 -16.2650 -14.5880 -14.5759 -14.4922 -14.4641 0.7842 0.7856 6.6558 7.0600 7.3278 7.5245 8.3306 8.7167 12.1112 12.1244 14.7425 14.7554 15.0486 15.0720 15.1582 15.2013 16.3138 16.4116 k = 0.3333 0.5774 0.4884 ( 1656 PWs) bands (ev): -36.9469 -36.9469 -16.2777 -16.2650 -14.5881 -14.5760 -14.4921 -14.4641 0.7844 0.7857 6.6547 7.0591 7.3262 7.5228 8.3339 8.7207 12.1114 12.1247 14.7442 14.7569 15.0426 15.0656 15.1582 15.2016 16.3139 16.4120 Writing output data file ZrTe.save init_run : 3.76s CPU 13.01s WALL ( 1 calls) electrons : 145.65s CPU 151.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.39s CPU 1.33s WALL ( 1 calls) Called by electrons: c_bands : 145.54s CPU 150.82s WALL ( 1 calls) v_of_rho : 0.18s CPU 0.75s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.18s CPU 0.45s WALL ( 1 calls) newd : 0.26s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.43s WALL ( 398 calls) cegterg : 113.52s CPU 114.64s WALL ( 546 calls) Called by sum_band: Called by *egterg: h_psi : 56.05s CPU 60.46s WALL ( 8881 calls) s_psi : 5.68s CPU 6.41s WALL ( 8881 calls) g_psi : 0.07s CPU 0.15s WALL ( 7937 calls) cdiaghg : 36.31s CPU 35.25s WALL ( 8335 calls) cegterg:over : 11.19s CPU 8.80s WALL ( 7937 calls) cegterg:upda : 0.40s CPU 1.47s WALL ( 7937 calls) cegterg:last : 0.54s CPU 1.16s WALL ( 1825 calls) Called by h_psi: h_psi:vloc : 45.04s CPU 49.20s WALL ( 8881 calls) h_psi:vnl : 10.98s CPU 11.16s WALL ( 8881 calls) add_vuspsi : 2.16s CPU 4.33s WALL ( 8881 calls) General routines calbec : 8.80s CPU 6.74s WALL ( 8881 calls) fft : 0.32s CPU 1.17s WALL ( 19 calls) ffts : 0.02s CPU 0.05s WALL ( 4 calls) fftw : 43.07s CPU 46.75s WALL ( 587232 calls) interpolate : 0.06s CPU 0.18s WALL ( 4 calls) davcio : 0.02s CPU 2.71s WALL ( 796 calls) Parallel routines fft_scatter : 35.26s CPU 38.02s WALL ( 587255 calls) PWSCF : 2m59.06s CPU 5m15.23s WALL This run was terminated on: 17:35:58 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=