Program PWSCF v.5.1.1 starts on 26Jun2015 at 11:48:43 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: ./ZnS.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 4 809 423 68 Max 20 14 5 824 438 74 Sum 955 637 199 39319 20665 3429 bravais-lattice index = 14 lattice parameter (alat) = 7.1405 a.u. unit-cell volume = 507.3574 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.140519 celldm(2)= 1.000000 celldm(3)= 1.609141 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 1.609141 ) 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 0.621450 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 353 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0102041 0.0058913 -0.0000000), wk = 0.0028329 k( 3) = ( 0.0204082 0.0117827 -0.0000000), wk = 0.0028329 k( 4) = ( 0.0306122 0.0176740 -0.0000000), wk = 0.0028329 k( 5) = ( 0.0408163 0.0235653 -0.0000000), wk = 0.0028329 k( 6) = ( 0.0510204 0.0294566 -0.0000000), wk = 0.0028329 k( 7) = ( 0.0612245 0.0353480 -0.0000000), wk = 0.0028329 k( 8) = ( 0.0714286 0.0412393 -0.0000000), wk = 0.0028329 k( 9) = ( 0.0816327 0.0471306 -0.0000000), wk = 0.0028329 k( 10) = ( 0.0918367 0.0530220 -0.0000000), wk = 0.0028329 k( 11) = ( 0.1020408 0.0589133 -0.0000000), wk = 0.0028329 k( 12) = ( 0.1122449 0.0648046 -0.0000000), wk = 0.0028329 k( 13) = ( 0.1224490 0.0706960 -0.0000000), wk = 0.0028329 k( 14) = ( 0.1326531 0.0765873 -0.0000000), wk = 0.0028329 k( 15) = ( 0.1428571 0.0824786 -0.0000000), wk = 0.0028329 k( 16) = ( 0.1530612 0.0883699 -0.0000000), wk = 0.0028329 k( 17) = ( 0.1632653 0.0942613 -0.0000000), wk = 0.0028329 k( 18) = ( 0.1734694 0.1001526 -0.0000000), wk = 0.0028329 k( 19) = ( 0.1836735 0.1060439 -0.0000000), wk = 0.0028329 k( 20) = ( 0.1938776 0.1119353 -0.0000000), wk = 0.0028329 k( 21) = ( 0.2040816 0.1178266 -0.0000000), wk = 0.0028329 k( 22) = ( 0.2142857 0.1237179 -0.0000000), wk = 0.0028329 k( 23) = ( 0.2244898 0.1296092 -0.0000000), wk = 0.0028329 k( 24) = ( 0.2346939 0.1355006 -0.0000000), wk = 0.0028329 k( 25) = ( 0.2448980 0.1413919 -0.0000000), wk = 0.0028329 k( 26) = ( 0.2551020 0.1472832 -0.0000000), wk = 0.0028329 k( 27) = ( 0.2653061 0.1531746 -0.0000000), wk = 0.0028329 k( 28) = ( 0.2755102 0.1590659 -0.0000000), wk = 0.0028329 k( 29) = ( 0.2857143 0.1649572 -0.0000000), wk = 0.0028329 k( 30) = ( 0.2959184 0.1708486 -0.0000000), wk = 0.0028329 k( 31) = ( 0.3061224 0.1767399 -0.0000000), wk = 0.0028329 k( 32) = ( 0.3163265 0.1826312 -0.0000000), wk = 0.0028329 k( 33) = ( 0.3265306 0.1885225 -0.0000000), wk = 0.0028329 k( 34) = ( 0.3367347 0.1944139 -0.0000000), wk = 0.0028329 k( 35) = ( 0.3469388 0.2003052 -0.0000000), wk = 0.0028329 k( 36) = ( 0.3571429 0.2061965 -0.0000000), wk = 0.0028329 k( 37) = ( 0.3673469 0.2120879 -0.0000000), wk = 0.0028329 k( 38) = ( 0.3775510 0.2179792 -0.0000000), wk = 0.0028329 k( 39) = ( 0.3877551 0.2238705 -0.0000000), wk = 0.0028329 k( 40) = ( 0.3979592 0.2297618 -0.0000000), wk = 0.0028329 k( 41) = ( 0.4081633 0.2356532 -0.0000000), wk = 0.0028329 k( 42) = ( 0.4183674 0.2415445 -0.0000000), wk = 0.0028329 k( 43) = ( 0.4285714 0.2474358 -0.0000000), wk = 0.0028329 k( 44) = ( 0.4387755 0.2533272 -0.0000000), wk = 0.0028329 k( 45) = ( 0.4489796 0.2592185 -0.0000000), wk = 0.0028329 k( 46) = ( 0.4591837 0.2651098 -0.0000000), wk = 0.0028329 k( 47) = ( 0.4693878 0.2710011 -0.0000000), wk = 0.0028329 k( 48) = ( 0.4795918 0.2768925 -0.0000000), wk = 0.0028329 k( 49) = ( 0.4897959 0.2827838 -0.0000000), wk = 0.0028329 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028329 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028329 k( 52) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0028329 k( 53) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0028329 k( 54) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0028329 k( 55) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0028329 k( 56) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0028329 k( 57) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0028329 k( 58) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0028329 k( 59) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0028329 k( 60) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0028329 k( 61) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0028329 k( 62) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0028329 k( 63) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0028329 k( 64) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0028329 k( 65) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028329 k( 66) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0028329 k( 67) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0028329 k( 68) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0028329 k( 69) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0028329 k( 70) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0028329 k( 71) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0028329 k( 72) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0028329 k( 73) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0028329 k( 74) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0028329 k( 75) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0028329 k( 76) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0028329 k( 77) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0028329 k( 78) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0028329 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028329 k( 80) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028329 k( 81) = ( 0.3273810 0.5670404 -0.0000000), wk = 0.0028329 k( 82) = ( 0.3214286 0.5567306 -0.0000000), wk = 0.0028329 k( 83) = ( 0.3154762 0.5464208 -0.0000000), wk = 0.0028329 k( 84) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0028329 k( 85) = ( 0.3035714 0.5258011 -0.0000000), wk = 0.0028329 k( 86) = ( 0.2976190 0.5154913 -0.0000000), wk = 0.0028329 k( 87) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0028329 k( 88) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0028329 k( 89) = ( 0.2797619 0.4845618 -0.0000000), wk = 0.0028329 k( 90) = ( 0.2738095 0.4742520 -0.0000000), wk = 0.0028329 k( 91) = ( 0.2678571 0.4639422 -0.0000000), wk = 0.0028329 k( 92) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0028329 k( 93) = ( 0.2559524 0.4433225 -0.0000000), wk = 0.0028329 k( 94) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0028329 k( 95) = ( 0.2440476 0.4227029 -0.0000000), wk = 0.0028329 k( 96) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0028329 k( 97) = ( 0.2321429 0.4020832 -0.0000000), wk = 0.0028329 k( 98) = ( 0.2261905 0.3917734 -0.0000000), wk = 0.0028329 k( 99) = ( 0.2202381 0.3814636 -0.0000000), wk = 0.0028329 k( 100) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0028329 k( 101) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0028329 k( 102) = ( 0.2023810 0.3505341 -0.0000000), wk = 0.0028329 k( 103) = ( 0.1964286 0.3402243 -0.0000000), wk = 0.0028329 k( 104) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0028329 k( 105) = ( 0.1845238 0.3196046 -0.0000000), wk = 0.0028329 k( 106) = ( 0.1785714 0.3092948 -0.0000000), wk = 0.0028329 k( 107) = ( 0.1726190 0.2989850 -0.0000000), wk = 0.0028329 k( 108) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0028329 k( 109) = ( 0.1607143 0.2783653 -0.0000000), wk = 0.0028329 k( 110) = ( 0.1547619 0.2680555 -0.0000000), wk = 0.0028329 k( 111) = ( 0.1488095 0.2577456 -0.0000000), wk = 0.0028329 k( 112) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0028329 k( 113) = ( 0.1369048 0.2371260 -0.0000000), wk = 0.0028329 k( 114) = ( 0.1309524 0.2268162 -0.0000000), wk = 0.0028329 k( 115) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0028329 k( 116) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0028329 k( 117) = ( 0.1130952 0.1958867 -0.0000000), wk = 0.0028329 k( 118) = ( 0.1071429 0.1855769 -0.0000000), wk = 0.0028329 k( 119) = ( 0.1011905 0.1752671 -0.0000000), wk = 0.0028329 k( 120) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0028329 k( 121) = ( 0.0892857 0.1546474 -0.0000000), wk = 0.0028329 k( 122) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0028329 k( 123) = ( 0.0773810 0.1340277 -0.0000000), wk = 0.0028329 k( 124) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0028329 k( 125) = ( 0.0654762 0.1134081 -0.0000000), wk = 0.0028329 k( 126) = ( 0.0595238 0.1030983 -0.0000000), wk = 0.0028329 k( 127) = ( 0.0535714 0.0927884 -0.0000000), wk = 0.0028329 k( 128) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0028329 k( 129) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0028329 k( 130) = ( 0.0357143 0.0618590 -0.0000000), wk = 0.0028329 k( 131) = ( 0.0297619 0.0515491 -0.0000000), wk = 0.0028329 k( 132) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0028329 k( 133) = ( 0.0178571 0.0309295 -0.0000000), wk = 0.0028329 k( 134) = ( 0.0119048 0.0206196 -0.0000000), wk = 0.0028329 k( 135) = ( 0.0059524 0.0103098 -0.0000000), wk = 0.0028329 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 138) = ( 0.0000000 0.0000000 0.0119510), wk = 0.0028329 k( 139) = ( 0.0000000 0.0000000 0.0239019), wk = 0.0028329 k( 140) = ( 0.0000000 0.0000000 0.0358529), wk = 0.0028329 k( 141) = ( 0.0000000 0.0000000 0.0478038), wk = 0.0028329 k( 142) = ( 0.0000000 0.0000000 0.0597548), wk = 0.0028329 k( 143) = ( 0.0000000 0.0000000 0.0717057), wk = 0.0028329 k( 144) = ( 0.0000000 0.0000000 0.0836567), wk = 0.0028329 k( 145) = ( 0.0000000 0.0000000 0.0956076), wk = 0.0028329 k( 146) = ( 0.0000000 0.0000000 0.1075586), wk = 0.0028329 k( 147) = ( 0.0000000 0.0000000 0.1195095), wk = 0.0028329 k( 148) = ( 0.0000000 0.0000000 0.1314605), wk = 0.0028329 k( 149) = ( 0.0000000 0.0000000 0.1434114), wk = 0.0028329 k( 150) = ( 0.0000000 0.0000000 0.1553624), wk = 0.0028329 k( 151) = ( 0.0000000 0.0000000 0.1673134), wk = 0.0028329 k( 152) = ( 0.0000000 0.0000000 0.1792643), wk = 0.0028329 k( 153) = ( 0.0000000 0.0000000 0.1912153), wk = 0.0028329 k( 154) = ( 0.0000000 0.0000000 0.2031662), wk = 0.0028329 k( 155) = ( 0.0000000 0.0000000 0.2151172), wk = 0.0028329 k( 156) = ( 0.0000000 0.0000000 0.2270681), wk = 0.0028329 k( 157) = ( 0.0000000 0.0000000 0.2390191), wk = 0.0028329 k( 158) = ( 0.0000000 0.0000000 0.2509700), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.2629210), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.2748719), wk = 0.0028329 k( 161) = ( 0.0000000 0.0000000 0.2868229), wk = 0.0028329 k( 162) = ( 0.0000000 0.0000000 0.2987738), wk = 0.0028329 k( 163) = ( 0.0000000 0.0000000 0.3107248), wk = 0.0028329 k( 164) = ( 0.0000000 0.0000000 0.3107248), wk = 0.0028329 k( 165) = ( 0.0102041 0.0058913 0.3107248), wk = 0.0028329 k( 166) = ( 0.0204082 0.0117827 0.3107248), wk = 0.0028329 k( 167) = ( 0.0306122 0.0176740 0.3107248), wk = 0.0028329 k( 168) = ( 0.0408163 0.0235653 0.3107248), wk = 0.0028329 k( 169) = ( 0.0510204 0.0294566 0.3107248), wk = 0.0028329 k( 170) = ( 0.0612245 0.0353480 0.3107248), wk = 0.0028329 k( 171) = ( 0.0714286 0.0412393 0.3107248), wk = 0.0028329 k( 172) = ( 0.0816327 0.0471306 0.3107248), wk = 0.0028329 k( 173) = ( 0.0918367 0.0530220 0.3107248), wk = 0.0028329 k( 174) = ( 0.1020408 0.0589133 0.3107248), wk = 0.0028329 k( 175) = ( 0.1122449 0.0648046 0.3107248), wk = 0.0028329 k( 176) = ( 0.1224490 0.0706960 0.3107248), wk = 0.0028329 k( 177) = ( 0.1326531 0.0765873 0.3107248), wk = 0.0028329 k( 178) = ( 0.1428571 0.0824786 0.3107248), wk = 0.0028329 k( 179) = ( 0.1530612 0.0883699 0.3107248), wk = 0.0028329 k( 180) = ( 0.1632653 0.0942613 0.3107248), wk = 0.0028329 k( 181) = ( 0.1734694 0.1001526 0.3107248), wk = 0.0028329 k( 182) = ( 0.1836735 0.1060439 0.3107248), wk = 0.0028329 k( 183) = ( 0.1938776 0.1119353 0.3107248), wk = 0.0028329 k( 184) = ( 0.2040816 0.1178266 0.3107248), wk = 0.0028329 k( 185) = ( 0.2142857 0.1237179 0.3107248), wk = 0.0028329 k( 186) = ( 0.2244898 0.1296092 0.3107248), wk = 0.0028329 k( 187) = ( 0.2346939 0.1355006 0.3107248), wk = 0.0028329 k( 188) = ( 0.2448980 0.1413919 0.3107248), wk = 0.0028329 k( 189) = ( 0.2551020 0.1472832 0.3107248), wk = 0.0028329 k( 190) = ( 0.2653061 0.1531746 0.3107248), wk = 0.0028329 k( 191) = ( 0.2755102 0.1590659 0.3107248), wk = 0.0028329 k( 192) = ( 0.2857143 0.1649572 0.3107248), wk = 0.0028329 k( 193) = ( 0.2959184 0.1708486 0.3107248), wk = 0.0028329 k( 194) = ( 0.3061224 0.1767399 0.3107248), wk = 0.0028329 k( 195) = ( 0.3163265 0.1826312 0.3107248), wk = 0.0028329 k( 196) = ( 0.3265306 0.1885225 0.3107248), wk = 0.0028329 k( 197) = ( 0.3367347 0.1944139 0.3107248), wk = 0.0028329 k( 198) = ( 0.3469388 0.2003052 0.3107248), wk = 0.0028329 k( 199) = ( 0.3571429 0.2061965 0.3107248), wk = 0.0028329 k( 200) = ( 0.3673469 0.2120879 0.3107248), wk = 0.0028329 k( 201) = ( 0.3775510 0.2179792 0.3107248), wk = 0.0028329 k( 202) = ( 0.3877551 0.2238705 0.3107248), wk = 0.0028329 k( 203) = ( 0.3979592 0.2297618 0.3107248), wk = 0.0028329 k( 204) = ( 0.4081633 0.2356532 0.3107248), wk = 0.0028329 k( 205) = ( 0.4183674 0.2415445 0.3107248), wk = 0.0028329 k( 206) = ( 0.4285714 0.2474358 0.3107248), wk = 0.0028329 k( 207) = ( 0.4387755 0.2533272 0.3107248), wk = 0.0028329 k( 208) = ( 0.4489796 0.2592185 0.3107248), wk = 0.0028329 k( 209) = ( 0.4591837 0.2651098 0.3107248), wk = 0.0028329 k( 210) = ( 0.4693878 0.2710011 0.3107248), wk = 0.0028329 k( 211) = ( 0.4795918 0.2768925 0.3107248), wk = 0.0028329 k( 212) = ( 0.4897959 0.2827838 0.3107248), wk = 0.0028329 k( 213) = ( 0.5000000 0.2886751 0.3107248), wk = 0.0028329 k( 214) = ( 0.5000000 0.2886751 0.3107248), wk = 0.0028329 k( 215) = ( 0.4940476 0.2989850 0.3107248), wk = 0.0028329 k( 216) = ( 0.4880952 0.3092948 0.3107248), wk = 0.0028329 k( 217) = ( 0.4821429 0.3196046 0.3107248), wk = 0.0028329 k( 218) = ( 0.4761905 0.3299144 0.3107248), wk = 0.0028329 k( 219) = ( 0.4702381 0.3402243 0.3107248), wk = 0.0028329 k( 220) = ( 0.4642857 0.3505341 0.3107248), wk = 0.0028329 k( 221) = ( 0.4583333 0.3608439 0.3107248), wk = 0.0028329 k( 222) = ( 0.4523810 0.3711537 0.3107248), wk = 0.0028329 k( 223) = ( 0.4464286 0.3814636 0.3107248), wk = 0.0028329 k( 224) = ( 0.4404762 0.3917734 0.3107248), wk = 0.0028329 k( 225) = ( 0.4345238 0.4020832 0.3107248), wk = 0.0028329 k( 226) = ( 0.4285714 0.4123930 0.3107248), wk = 0.0028329 k( 227) = ( 0.4226190 0.4227029 0.3107248), wk = 0.0028329 k( 228) = ( 0.4166667 0.4330127 0.3107248), wk = 0.0028329 k( 229) = ( 0.4107143 0.4433225 0.3107248), wk = 0.0028329 k( 230) = ( 0.4047619 0.4536324 0.3107248), wk = 0.0028329 k( 231) = ( 0.3988095 0.4639422 0.3107248), wk = 0.0028329 k( 232) = ( 0.3928571 0.4742520 0.3107248), wk = 0.0028329 k( 233) = ( 0.3869048 0.4845618 0.3107248), wk = 0.0028329 k( 234) = ( 0.3809524 0.4948717 0.3107248), wk = 0.0028329 k( 235) = ( 0.3750000 0.5051815 0.3107248), wk = 0.0028329 k( 236) = ( 0.3690476 0.5154913 0.3107248), wk = 0.0028329 k( 237) = ( 0.3630952 0.5258011 0.3107248), wk = 0.0028329 k( 238) = ( 0.3571429 0.5361110 0.3107248), wk = 0.0028329 k( 239) = ( 0.3511905 0.5464208 0.3107248), wk = 0.0028329 k( 240) = ( 0.3452381 0.5567306 0.3107248), wk = 0.0028329 k( 241) = ( 0.3392857 0.5670404 0.3107248), wk = 0.0028329 k( 242) = ( 0.3333333 0.5773503 0.3107248), wk = 0.0028329 k( 243) = ( 0.3333333 0.5773503 0.3107248), wk = 0.0028329 k( 244) = ( 0.3273810 0.5670404 0.3107248), wk = 0.0028329 k( 245) = ( 0.3214286 0.5567306 0.3107248), wk = 0.0028329 k( 246) = ( 0.3154762 0.5464208 0.3107248), wk = 0.0028329 k( 247) = ( 0.3095238 0.5361110 0.3107248), wk = 0.0028329 k( 248) = ( 0.3035714 0.5258011 0.3107248), wk = 0.0028329 k( 249) = ( 0.2976190 0.5154913 0.3107248), wk = 0.0028329 k( 250) = ( 0.2916667 0.5051815 0.3107248), wk = 0.0028329 k( 251) = ( 0.2857143 0.4948717 0.3107248), wk = 0.0028329 k( 252) = ( 0.2797619 0.4845618 0.3107248), wk = 0.0028329 k( 253) = ( 0.2738095 0.4742520 0.3107248), wk = 0.0028329 k( 254) = ( 0.2678571 0.4639422 0.3107248), wk = 0.0028329 k( 255) = ( 0.2619048 0.4536324 0.3107248), wk = 0.0028329 k( 256) = ( 0.2559524 0.4433225 0.3107248), wk = 0.0028329 k( 257) = ( 0.2500000 0.4330127 0.3107248), wk = 0.0028329 k( 258) = ( 0.2440476 0.4227029 0.3107248), wk = 0.0028329 k( 259) = ( 0.2380952 0.4123931 0.3107248), wk = 0.0028329 k( 260) = ( 0.2321429 0.4020832 0.3107248), wk = 0.0028329 k( 261) = ( 0.2261905 0.3917734 0.3107248), wk = 0.0028329 k( 262) = ( 0.2202381 0.3814636 0.3107248), wk = 0.0028329 k( 263) = ( 0.2142857 0.3711537 0.3107248), wk = 0.0028329 k( 264) = ( 0.2083333 0.3608439 0.3107248), wk = 0.0028329 k( 265) = ( 0.2023810 0.3505341 0.3107248), wk = 0.0028329 k( 266) = ( 0.1964286 0.3402243 0.3107248), wk = 0.0028329 k( 267) = ( 0.1904762 0.3299144 0.3107248), wk = 0.0028329 k( 268) = ( 0.1845238 0.3196046 0.3107248), wk = 0.0028329 k( 269) = ( 0.1785714 0.3092948 0.3107248), wk = 0.0028329 k( 270) = ( 0.1726190 0.2989850 0.3107248), wk = 0.0028329 k( 271) = ( 0.1666667 0.2886751 0.3107248), wk = 0.0028329 k( 272) = ( 0.1607143 0.2783653 0.3107248), wk = 0.0028329 k( 273) = ( 0.1547619 0.2680555 0.3107248), wk = 0.0028329 k( 274) = ( 0.1488095 0.2577456 0.3107248), wk = 0.0028329 k( 275) = ( 0.1428571 0.2474358 0.3107248), wk = 0.0028329 k( 276) = ( 0.1369048 0.2371260 0.3107248), wk = 0.0028329 k( 277) = ( 0.1309524 0.2268162 0.3107248), wk = 0.0028329 k( 278) = ( 0.1250000 0.2165064 0.3107248), wk = 0.0028329 k( 279) = ( 0.1190476 0.2061965 0.3107248), wk = 0.0028329 k( 280) = ( 0.1130952 0.1958867 0.3107248), wk = 0.0028329 k( 281) = ( 0.1071429 0.1855769 0.3107248), wk = 0.0028329 k( 282) = ( 0.1011905 0.1752671 0.3107248), wk = 0.0028329 k( 283) = ( 0.0952381 0.1649572 0.3107248), wk = 0.0028329 k( 284) = ( 0.0892857 0.1546474 0.3107248), wk = 0.0028329 k( 285) = ( 0.0833333 0.1443376 0.3107248), wk = 0.0028329 k( 286) = ( 0.0773810 0.1340277 0.3107248), wk = 0.0028329 k( 287) = ( 0.0714286 0.1237179 0.3107248), wk = 0.0028329 k( 288) = ( 0.0654762 0.1134081 0.3107248), wk = 0.0028329 k( 289) = ( 0.0595238 0.1030983 0.3107248), wk = 0.0028329 k( 290) = ( 0.0535714 0.0927884 0.3107248), wk = 0.0028329 k( 291) = ( 0.0476191 0.0824786 0.3107248), wk = 0.0028329 k( 292) = ( 0.0416667 0.0721688 0.3107248), wk = 0.0028329 k( 293) = ( 0.0357143 0.0618590 0.3107248), wk = 0.0028329 k( 294) = ( 0.0297619 0.0515491 0.3107248), wk = 0.0028329 k( 295) = ( 0.0238095 0.0412393 0.3107248), wk = 0.0028329 k( 296) = ( 0.0178571 0.0309295 0.3107248), wk = 0.0028329 k( 297) = ( 0.0119048 0.0206196 0.3107248), wk = 0.0028329 k( 298) = ( 0.0059524 0.0103098 0.3107248), wk = 0.0028329 k( 299) = ( 0.0000000 0.0000000 0.3107248), wk = 0.0028329 k( 300) = ( 0.5000000 0.2886751 0.3107248), wk = 0.0028329 k( 301) = ( 0.5000000 0.2886751 0.2987738), wk = 0.0028329 k( 302) = ( 0.5000000 0.2886751 0.2868229), wk = 0.0028329 k( 303) = ( 0.5000000 0.2886751 0.2748719), wk = 0.0028329 k( 304) = ( 0.5000000 0.2886751 0.2629210), wk = 0.0028329 k( 305) = ( 0.5000000 0.2886751 0.2509700), wk = 0.0028329 k( 306) = ( 0.5000000 0.2886751 0.2390191), wk = 0.0028329 k( 307) = ( 0.5000000 0.2886751 0.2270681), wk = 0.0028329 k( 308) = ( 0.5000000 0.2886751 0.2151172), wk = 0.0028329 k( 309) = ( 0.5000000 0.2886751 0.2031662), wk = 0.0028329 k( 310) = ( 0.5000000 0.2886751 0.1912153), wk = 0.0028329 k( 311) = ( 0.5000000 0.2886751 0.1792643), wk = 0.0028329 k( 312) = ( 0.5000000 0.2886751 0.1673134), wk = 0.0028329 k( 313) = ( 0.5000000 0.2886751 0.1553624), wk = 0.0028329 k( 314) = ( 0.5000000 0.2886751 0.1434114), wk = 0.0028329 k( 315) = ( 0.5000000 0.2886751 0.1314605), wk = 0.0028329 k( 316) = ( 0.5000000 0.2886751 0.1195095), wk = 0.0028329 k( 317) = ( 0.5000000 0.2886751 0.1075586), wk = 0.0028329 k( 318) = ( 0.5000000 0.2886751 0.0956076), wk = 0.0028329 k( 319) = ( 0.5000000 0.2886751 0.0836567), wk = 0.0028329 k( 320) = ( 0.5000000 0.2886751 0.0717057), wk = 0.0028329 k( 321) = ( 0.5000000 0.2886751 0.0597548), wk = 0.0028329 k( 322) = ( 0.5000000 0.2886751 0.0478038), wk = 0.0028329 k( 323) = ( 0.5000000 0.2886751 0.0358529), wk = 0.0028329 k( 324) = ( 0.5000000 0.2886751 0.0239019), wk = 0.0028329 k( 325) = ( 0.5000000 0.2886751 0.0119510), wk = 0.0028329 k( 326) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028329 k( 327) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028329 k( 328) = ( 0.3333333 0.5773503 0.0119510), wk = 0.0028329 k( 329) = ( 0.3333333 0.5773503 0.0239019), wk = 0.0028329 k( 330) = ( 0.3333333 0.5773503 0.0358529), wk = 0.0028329 k( 331) = ( 0.3333333 0.5773503 0.0478038), wk = 0.0028329 k( 332) = ( 0.3333333 0.5773503 0.0597548), wk = 0.0028329 k( 333) = ( 0.3333333 0.5773503 0.0717057), wk = 0.0028329 k( 334) = ( 0.3333333 0.5773503 0.0836567), wk = 0.0028329 k( 335) = ( 0.3333333 0.5773503 0.0956076), wk = 0.0028329 k( 336) = ( 0.3333333 0.5773503 0.1075586), wk = 0.0028329 k( 337) = ( 0.3333333 0.5773503 0.1195095), wk = 0.0028329 k( 338) = ( 0.3333333 0.5773503 0.1314605), wk = 0.0028329 k( 339) = ( 0.3333333 0.5773503 0.1434114), wk = 0.0028329 k( 340) = ( 0.3333333 0.5773503 0.1553624), wk = 0.0028329 k( 341) = ( 0.3333333 0.5773503 0.1673134), wk = 0.0028329 k( 342) = ( 0.3333333 0.5773503 0.1792643), wk = 0.0028329 k( 343) = ( 0.3333333 0.5773503 0.1912153), wk = 0.0028329 k( 344) = ( 0.3333333 0.5773503 0.2031662), wk = 0.0028329 k( 345) = ( 0.3333333 0.5773503 0.2151172), wk = 0.0028329 k( 346) = ( 0.3333333 0.5773503 0.2270681), wk = 0.0028329 k( 347) = ( 0.3333333 0.5773503 0.2390191), wk = 0.0028329 k( 348) = ( 0.3333333 0.5773503 0.2509700), wk = 0.0028329 k( 349) = ( 0.3333333 0.5773503 0.2629210), wk = 0.0028329 k( 350) = ( 0.3333333 0.5773503 0.2748719), wk = 0.0028329 k( 351) = ( 0.3333333 0.5773503 0.2868229), wk = 0.0028329 k( 352) = ( 0.3333333 0.5773503 0.2987738), wk = 0.0028329 k( 353) = ( 0.3333333 0.5773503 0.3107248), wk = 0.0028329 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0102041 0.0000000 -0.0000000), wk = 0.0028329 k( 3) = ( 0.0204082 0.0000000 -0.0000000), wk = 0.0028329 k( 4) = ( 0.0306122 0.0000000 -0.0000000), wk = 0.0028329 k( 5) = ( 0.0408163 0.0000000 -0.0000000), wk = 0.0028329 k( 6) = ( 0.0510204 0.0000000 0.0000000), wk = 0.0028329 k( 7) = ( 0.0612245 0.0000000 0.0000000), wk = 0.0028329 k( 8) = ( 0.0714286 0.0000000 -0.0000000), wk = 0.0028329 k( 9) = ( 0.0816327 0.0000000 -0.0000000), wk = 0.0028329 k( 10) = ( 0.0918367 0.0000000 0.0000000), wk = 0.0028329 k( 11) = ( 0.1020408 0.0000000 0.0000000), wk = 0.0028329 k( 12) = ( 0.1122449 0.0000000 0.0000000), wk = 0.0028329 k( 13) = ( 0.1224490 0.0000000 0.0000000), wk = 0.0028329 k( 14) = ( 0.1326531 0.0000000 0.0000000), wk = 0.0028329 k( 15) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0028329 k( 16) = ( 0.1530612 0.0000000 -0.0000000), wk = 0.0028329 k( 17) = ( 0.1632653 0.0000000 0.0000000), wk = 0.0028329 k( 18) = ( 0.1734694 0.0000000 0.0000000), wk = 0.0028329 k( 19) = ( 0.1836735 0.0000000 0.0000000), wk = 0.0028329 k( 20) = ( 0.1938776 0.0000000 -0.0000000), wk = 0.0028329 k( 21) = ( 0.2040816 0.0000000 0.0000000), wk = 0.0028329 k( 22) = ( 0.2142857 0.0000000 0.0000000), wk = 0.0028329 k( 23) = ( 0.2244898 0.0000000 0.0000000), wk = 0.0028329 k( 24) = ( 0.2346939 0.0000000 -0.0000000), wk = 0.0028329 k( 25) = ( 0.2448980 0.0000000 0.0000000), wk = 0.0028329 k( 26) = ( 0.2551020 0.0000000 0.0000000), wk = 0.0028329 k( 27) = ( 0.2653061 0.0000000 0.0000000), wk = 0.0028329 k( 28) = ( 0.2755102 0.0000000 0.0000000), wk = 0.0028329 k( 29) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0028329 k( 30) = ( 0.2959184 0.0000000 -0.0000000), wk = 0.0028329 k( 31) = ( 0.3061224 0.0000000 -0.0000000), wk = 0.0028329 k( 32) = ( 0.3163265 0.0000000 0.0000000), wk = 0.0028329 k( 33) = ( 0.3265306 0.0000000 0.0000000), wk = 0.0028329 k( 34) = ( 0.3367347 0.0000000 0.0000000), wk = 0.0028329 k( 35) = ( 0.3469388 0.0000000 0.0000000), wk = 0.0028329 k( 36) = ( 0.3571429 0.0000000 0.0000000), wk = 0.0028329 k( 37) = ( 0.3673469 0.0000000 0.0000000), wk = 0.0028329 k( 38) = ( 0.3775510 0.0000000 0.0000000), wk = 0.0028329 k( 39) = ( 0.3877551 0.0000000 -0.0000000), wk = 0.0028329 k( 40) = ( 0.3979592 0.0000000 0.0000000), wk = 0.0028329 k( 41) = ( 0.4081633 0.0000000 0.0000000), wk = 0.0028329 k( 42) = ( 0.4183674 0.0000000 -0.0000000), wk = 0.0028329 k( 43) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0028329 k( 44) = ( 0.4387755 0.0000000 -0.0000000), wk = 0.0028329 k( 45) = ( 0.4489796 0.0000000 0.0000000), wk = 0.0028329 k( 46) = ( 0.4591837 0.0000000 0.0000000), wk = 0.0028329 k( 47) = ( 0.4693878 0.0000000 -0.0000000), wk = 0.0028329 k( 48) = ( 0.4795918 0.0000000 0.0000000), wk = 0.0028329 k( 49) = ( 0.4897959 0.0000000 0.0000000), wk = 0.0028329 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028329 k( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028329 k( 52) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0028329 k( 53) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0028329 k( 54) = ( 0.4821429 0.0357143 0.0000000), wk = 0.0028329 k( 55) = ( 0.4761905 0.0476191 -0.0000000), wk = 0.0028329 k( 56) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0028329 k( 57) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0028329 k( 58) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0028329 k( 59) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0028329 k( 60) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0028329 k( 61) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0028329 k( 62) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0028329 k( 63) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0028329 k( 64) = ( 0.4226190 0.1547619 0.0000000), wk = 0.0028329 k( 65) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0028329 k( 66) = ( 0.4107143 0.1785714 -0.0000000), wk = 0.0028329 k( 67) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0028329 k( 68) = ( 0.3988095 0.2023810 0.0000000), wk = 0.0028329 k( 69) = ( 0.3928571 0.2142857 -0.0000000), wk = 0.0028329 k( 70) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0028329 k( 71) = ( 0.3809524 0.2380952 -0.0000000), wk = 0.0028329 k( 72) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0028329 k( 73) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0028329 k( 74) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0028329 k( 75) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0028329 k( 76) = ( 0.3511905 0.2976190 0.0000000), wk = 0.0028329 k( 77) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0028329 k( 78) = ( 0.3392857 0.3214286 -0.0000000), wk = 0.0028329 k( 79) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028329 k( 80) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028329 k( 81) = ( 0.3273810 0.3273810 0.0000000), wk = 0.0028329 k( 82) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0028329 k( 83) = ( 0.3154762 0.3154762 0.0000000), wk = 0.0028329 k( 84) = ( 0.3095238 0.3095238 0.0000000), wk = 0.0028329 k( 85) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0028329 k( 86) = ( 0.2976190 0.2976191 0.0000000), wk = 0.0028329 k( 87) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0028329 k( 88) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0028329 k( 89) = ( 0.2797619 0.2797619 0.0000000), wk = 0.0028329 k( 90) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0028329 k( 91) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0028329 k( 92) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0028329 k( 93) = ( 0.2559524 0.2559524 0.0000000), wk = 0.0028329 k( 94) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0028329 k( 95) = ( 0.2440476 0.2440476 0.0000000), wk = 0.0028329 k( 96) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0028329 k( 97) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0028329 k( 98) = ( 0.2261905 0.2261905 0.0000000), wk = 0.0028329 k( 99) = ( 0.2202381 0.2202381 0.0000000), wk = 0.0028329 k( 100) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0028329 k( 101) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0028329 k( 102) = ( 0.2023810 0.2023810 0.0000000), wk = 0.0028329 k( 103) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0028329 k( 104) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0028329 k( 105) = ( 0.1845238 0.1845238 -0.0000000), wk = 0.0028329 k( 106) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0028329 k( 107) = ( 0.1726190 0.1726191 0.0000000), wk = 0.0028329 k( 108) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0028329 k( 109) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0028329 k( 110) = ( 0.1547619 0.1547619 0.0000000), wk = 0.0028329 k( 111) = ( 0.1488095 0.1488095 0.0000000), wk = 0.0028329 k( 112) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0028329 k( 113) = ( 0.1369048 0.1369048 0.0000000), wk = 0.0028329 k( 114) = ( 0.1309524 0.1309524 -0.0000000), wk = 0.0028329 k( 115) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0028329 k( 116) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0028329 k( 117) = ( 0.1130952 0.1130952 0.0000000), wk = 0.0028329 k( 118) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0028329 k( 119) = ( 0.1011905 0.1011905 0.0000000), wk = 0.0028329 k( 120) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0028329 k( 121) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0028329 k( 122) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0028329 k( 123) = ( 0.0773810 0.0773810 0.0000000), wk = 0.0028329 k( 124) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0028329 k( 125) = ( 0.0654762 0.0654762 -0.0000000), wk = 0.0028329 k( 126) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0028329 k( 127) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0028329 k( 128) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0028329 k( 129) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0028329 k( 130) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0028329 k( 131) = ( 0.0297619 0.0297619 -0.0000000), wk = 0.0028329 k( 132) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0028329 k( 133) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0028329 k( 134) = ( 0.0119048 0.0119048 0.0000000), wk = 0.0028329 k( 135) = ( 0.0059524 0.0059524 0.0000000), wk = 0.0028329 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 138) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0028329 k( 139) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0028329 k( 140) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0028329 k( 141) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0028329 k( 142) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0028329 k( 143) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0028329 k( 144) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0028329 k( 145) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0028329 k( 146) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0028329 k( 147) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0028329 k( 148) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0028329 k( 149) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0028329 k( 150) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028329 k( 151) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0028329 k( 152) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0028329 k( 153) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0028329 k( 154) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0028329 k( 155) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0028329 k( 156) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0028329 k( 157) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0028329 k( 158) = ( 0.0000000 0.0000000 0.4038461), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0028329 k( 161) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0028329 k( 162) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0028329 k( 163) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028329 k( 164) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028329 k( 165) = ( 0.0102041 0.0000000 0.5000000), wk = 0.0028329 k( 166) = ( 0.0204082 0.0000000 0.5000000), wk = 0.0028329 k( 167) = ( 0.0306122 0.0000000 0.5000000), wk = 0.0028329 k( 168) = ( 0.0408163 0.0000000 0.5000000), wk = 0.0028329 k( 169) = ( 0.0510204 0.0000000 0.5000000), wk = 0.0028329 k( 170) = ( 0.0612245 0.0000000 0.5000000), wk = 0.0028329 k( 171) = ( 0.0714286 0.0000000 0.5000000), wk = 0.0028329 k( 172) = ( 0.0816327 0.0000000 0.5000000), wk = 0.0028329 k( 173) = ( 0.0918367 0.0000000 0.5000000), wk = 0.0028329 k( 174) = ( 0.1020408 0.0000000 0.5000000), wk = 0.0028329 k( 175) = ( 0.1122449 0.0000000 0.5000000), wk = 0.0028329 k( 176) = ( 0.1224490 0.0000000 0.5000000), wk = 0.0028329 k( 177) = ( 0.1326531 0.0000000 0.5000000), wk = 0.0028329 k( 178) = ( 0.1428571 0.0000000 0.5000000), wk = 0.0028329 k( 179) = ( 0.1530612 0.0000000 0.5000000), wk = 0.0028329 k( 180) = ( 0.1632653 0.0000000 0.5000000), wk = 0.0028329 k( 181) = ( 0.1734694 0.0000000 0.5000000), wk = 0.0028329 k( 182) = ( 0.1836735 0.0000000 0.5000000), wk = 0.0028329 k( 183) = ( 0.1938776 0.0000000 0.5000000), wk = 0.0028329 k( 184) = ( 0.2040816 0.0000000 0.5000000), wk = 0.0028329 k( 185) = ( 0.2142857 0.0000000 0.5000000), wk = 0.0028329 k( 186) = ( 0.2244898 0.0000000 0.5000000), wk = 0.0028329 k( 187) = ( 0.2346939 0.0000000 0.5000000), wk = 0.0028329 k( 188) = ( 0.2448980 0.0000000 0.5000000), wk = 0.0028329 k( 189) = ( 0.2551020 0.0000000 0.5000000), wk = 0.0028329 k( 190) = ( 0.2653061 0.0000000 0.5000000), wk = 0.0028329 k( 191) = ( 0.2755102 0.0000000 0.5000000), wk = 0.0028329 k( 192) = ( 0.2857143 0.0000000 0.5000000), wk = 0.0028329 k( 193) = ( 0.2959184 0.0000000 0.5000000), wk = 0.0028329 k( 194) = ( 0.3061224 0.0000000 0.5000000), wk = 0.0028329 k( 195) = ( 0.3163265 0.0000000 0.5000000), wk = 0.0028329 k( 196) = ( 0.3265306 0.0000000 0.5000000), wk = 0.0028329 k( 197) = ( 0.3367347 0.0000000 0.5000000), wk = 0.0028329 k( 198) = ( 0.3469388 0.0000000 0.5000000), wk = 0.0028329 k( 199) = ( 0.3571429 0.0000000 0.5000000), wk = 0.0028329 k( 200) = ( 0.3673469 0.0000000 0.5000000), wk = 0.0028329 k( 201) = ( 0.3775510 0.0000000 0.5000000), wk = 0.0028329 k( 202) = ( 0.3877551 0.0000000 0.5000000), wk = 0.0028329 k( 203) = ( 0.3979592 0.0000000 0.5000000), wk = 0.0028329 k( 204) = ( 0.4081633 0.0000000 0.5000000), wk = 0.0028329 k( 205) = ( 0.4183674 0.0000000 0.5000000), wk = 0.0028329 k( 206) = ( 0.4285714 0.0000000 0.5000000), wk = 0.0028329 k( 207) = ( 0.4387755 0.0000000 0.5000000), wk = 0.0028329 k( 208) = ( 0.4489796 0.0000000 0.5000000), wk = 0.0028329 k( 209) = ( 0.4591837 0.0000000 0.5000000), wk = 0.0028329 k( 210) = ( 0.4693878 0.0000000 0.5000000), wk = 0.0028329 k( 211) = ( 0.4795918 0.0000000 0.5000000), wk = 0.0028329 k( 212) = ( 0.4897959 0.0000000 0.5000000), wk = 0.0028329 k( 213) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 214) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 215) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0028329 k( 216) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0028329 k( 217) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0028329 k( 218) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0028329 k( 219) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0028329 k( 220) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0028329 k( 221) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0028329 k( 222) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0028329 k( 223) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0028329 k( 224) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0028329 k( 225) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0028329 k( 226) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0028329 k( 227) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0028329 k( 228) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028329 k( 229) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0028329 k( 230) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0028329 k( 231) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0028329 k( 232) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0028329 k( 233) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0028329 k( 234) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0028329 k( 235) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0028329 k( 236) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0028329 k( 237) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0028329 k( 238) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0028329 k( 239) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0028329 k( 240) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0028329 k( 241) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0028329 k( 242) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028329 k( 243) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028329 k( 244) = ( 0.3273810 0.3273810 0.5000000), wk = 0.0028329 k( 245) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0028329 k( 246) = ( 0.3154762 0.3154762 0.5000000), wk = 0.0028329 k( 247) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0028329 k( 248) = ( 0.3035714 0.3035714 0.5000000), wk = 0.0028329 k( 249) = ( 0.2976190 0.2976191 0.5000000), wk = 0.0028329 k( 250) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0028329 k( 251) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0028329 k( 252) = ( 0.2797619 0.2797619 0.5000000), wk = 0.0028329 k( 253) = ( 0.2738095 0.2738095 0.5000000), wk = 0.0028329 k( 254) = ( 0.2678571 0.2678571 0.5000000), wk = 0.0028329 k( 255) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0028329 k( 256) = ( 0.2559524 0.2559524 0.5000000), wk = 0.0028329 k( 257) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028329 k( 258) = ( 0.2440476 0.2440476 0.5000000), wk = 0.0028329 k( 259) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0028329 k( 260) = ( 0.2321429 0.2321429 0.5000000), wk = 0.0028329 k( 261) = ( 0.2261905 0.2261905 0.5000000), wk = 0.0028329 k( 262) = ( 0.2202381 0.2202381 0.5000000), wk = 0.0028329 k( 263) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0028329 k( 264) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0028329 k( 265) = ( 0.2023810 0.2023810 0.5000000), wk = 0.0028329 k( 266) = ( 0.1964286 0.1964286 0.5000000), wk = 0.0028329 k( 267) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0028329 k( 268) = ( 0.1845238 0.1845238 0.5000000), wk = 0.0028329 k( 269) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0028329 k( 270) = ( 0.1726190 0.1726191 0.5000000), wk = 0.0028329 k( 271) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0028329 k( 272) = ( 0.1607143 0.1607143 0.5000000), wk = 0.0028329 k( 273) = ( 0.1547619 0.1547619 0.5000000), wk = 0.0028329 k( 274) = ( 0.1488095 0.1488095 0.5000000), wk = 0.0028329 k( 275) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0028329 k( 276) = ( 0.1369048 0.1369048 0.5000000), wk = 0.0028329 k( 277) = ( 0.1309524 0.1309524 0.5000000), wk = 0.0028329 k( 278) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0028329 k( 279) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0028329 k( 280) = ( 0.1130952 0.1130952 0.5000000), wk = 0.0028329 k( 281) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0028329 k( 282) = ( 0.1011905 0.1011905 0.5000000), wk = 0.0028329 k( 283) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0028329 k( 284) = ( 0.0892857 0.0892857 0.5000000), wk = 0.0028329 k( 285) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0028329 k( 286) = ( 0.0773810 0.0773810 0.5000000), wk = 0.0028329 k( 287) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0028329 k( 288) = ( 0.0654762 0.0654762 0.5000000), wk = 0.0028329 k( 289) = ( 0.0595238 0.0595238 0.5000000), wk = 0.0028329 k( 290) = ( 0.0535714 0.0535714 0.5000000), wk = 0.0028329 k( 291) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0028329 k( 292) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0028329 k( 293) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0028329 k( 294) = ( 0.0297619 0.0297619 0.5000000), wk = 0.0028329 k( 295) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0028329 k( 296) = ( 0.0178571 0.0178571 0.5000000), wk = 0.0028329 k( 297) = ( 0.0119048 0.0119048 0.5000000), wk = 0.0028329 k( 298) = ( 0.0059524 0.0059524 0.5000000), wk = 0.0028329 k( 299) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028329 k( 300) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 301) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0028329 k( 302) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0028329 k( 303) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0028329 k( 304) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0028329 k( 305) = ( 0.5000000 0.0000000 0.4038461), wk = 0.0028329 k( 306) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0028329 k( 307) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0028329 k( 308) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0028329 k( 309) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0028329 k( 310) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0028329 k( 311) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0028329 k( 312) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0028329 k( 313) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028329 k( 314) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0028329 k( 315) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0028329 k( 316) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0028329 k( 317) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0028329 k( 318) = ( 0.5000000 0.0000000 0.1538462), wk = 0.0028329 k( 319) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0028329 k( 320) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0028329 k( 321) = ( 0.5000000 0.0000000 0.0961539), wk = 0.0028329 k( 322) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0028329 k( 323) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0028329 k( 324) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0028329 k( 325) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0028329 k( 326) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028329 k( 327) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028329 k( 328) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0028329 k( 329) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0028329 k( 330) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0028329 k( 331) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0028329 k( 332) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0028329 k( 333) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0028329 k( 334) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0028329 k( 335) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0028329 k( 336) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0028329 k( 337) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0028329 k( 338) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0028329 k( 339) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0028329 k( 340) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028329 k( 341) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0028329 k( 342) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0028329 k( 343) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0028329 k( 344) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0028329 k( 345) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0028329 k( 346) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0028329 k( 347) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0028329 k( 348) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0028329 k( 349) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0028329 k( 350) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0028329 k( 351) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0028329 k( 352) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0028329 k( 353) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028329 Dense grid: 39319 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 20665 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 128, 44) NL pseudopotentials 0.13 Mb ( 64, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 820) G-vector shells 0.00 Mb ( 391) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 128, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./ZnS.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.4 secs Computing kpt #: 2 total cpu time spent up to now is 44.0 secs Computing kpt #: 3 total cpu time spent up to now is 45.2 secs Computing kpt #: 4 total cpu time spent up to now is 46.2 secs Computing kpt #: 5 total cpu time spent up to now is 47.2 secs Computing kpt #: 6 total cpu time spent up to now is 48.3 secs Computing kpt #: 7 total cpu time spent up to now is 49.3 secs Computing kpt #: 8 total cpu time spent up to now is 50.4 secs Computing kpt #: 9 total cpu time spent up to now is 51.4 secs Computing kpt #: 10 total cpu time spent up to now is 52.5 secs Computing kpt #: 11 total cpu time spent up to now is 54.7 secs Computing kpt #: 12 total cpu time spent up to now is 55.8 secs Computing kpt #: 13 total cpu time spent up to now is 56.9 secs Computing kpt #: 14 total cpu time spent up to now is 58.1 secs Computing kpt #: 15 total cpu time spent up to now is 59.5 secs Computing kpt #: 16 total cpu time spent up to now is 60.7 secs Computing kpt #: 17 total cpu time spent up to now is 62.0 secs Computing kpt #: 18 total cpu time spent up to now is 63.1 secs Computing kpt #: 19 total cpu time spent up to now is 64.3 secs Computing kpt #: 20 total cpu time spent up to now is 66.2 secs Computing kpt #: 21 total cpu time spent up to now is 67.4 secs Computing kpt #: 22 total cpu time spent up to now is 68.6 secs Computing kpt #: 23 total cpu time spent up to now is 69.7 secs Computing kpt #: 24 total cpu time spent up to now is 70.8 secs Computing kpt #: 25 total cpu time spent up to now is 72.0 secs Computing kpt #: 26 total cpu time spent up to now is 73.6 secs Computing kpt #: 27 total cpu time spent up to now is 74.8 secs Computing kpt #: 28 total cpu time spent up to now is 76.1 secs Computing kpt #: 29 total cpu time spent up to now is 78.1 secs Computing kpt #: 30 total cpu time spent up to now is 79.6 secs Computing kpt #: 31 total cpu time spent up to now is 81.4 secs Computing kpt #: 32 total cpu time spent up to now is 83.4 secs Computing kpt #: 33 total cpu time spent up to now is 84.7 secs Computing kpt #: 34 total cpu time spent up to now is 86.0 secs Computing kpt #: 35 total cpu time spent up to now is 87.4 secs Computing kpt #: 36 total cpu time spent up to now is 88.7 secs Computing kpt #: 37 total cpu time spent up to now is 89.9 secs Computing kpt #: 38 total cpu time spent up to now is 91.2 secs Computing kpt #: 39 total cpu time spent up to now is 93.6 secs Computing kpt #: 40 total cpu time spent up to now is 95.2 secs Computing kpt #: 41 total cpu time spent up to now is 96.8 secs Computing kpt #: 42 total cpu time spent up to now is 98.2 secs Computing kpt #: 43 total cpu time spent up to now is 99.9 secs Computing kpt #: 44 total cpu time spent up to now is 101.4 secs Computing kpt #: 45 total cpu time spent up to now is 102.9 secs Computing kpt #: 46 total cpu time spent up to now is 104.3 secs Computing kpt #: 47 total cpu time spent up to now is 106.1 secs Computing kpt #: 48 total cpu time spent up to now is 108.0 secs Computing kpt #: 49 total cpu time spent up to now is 109.2 secs Computing kpt #: 50 total cpu time spent up to now is 112.7 secs Computing kpt #: 51 total cpu time spent up to now is 114.7 secs Computing kpt #: 52 total cpu time spent up to now is 116.3 secs Computing kpt #: 53 total cpu time spent up to now is 117.8 secs Computing kpt #: 54 total cpu time spent up to now is 119.4 secs Computing kpt #: 55 total cpu time spent up to now is 121.9 secs Computing kpt #: 56 total cpu time spent up to now is 124.4 secs Computing kpt #: 57 total cpu time spent up to now is 127.2 secs Computing kpt #: 58 total cpu time spent up to now is 128.4 secs Computing kpt #: 59 total cpu time spent up to now is 129.8 secs Computing kpt #: 60 total cpu time spent up to now is 131.0 secs Computing kpt #: 61 total cpu time spent up to now is 132.6 secs Computing kpt #: 62 total cpu time spent up to now is 134.1 secs Computing kpt #: 63 total cpu time spent up to now is 135.4 secs Computing kpt #: 64 total cpu time spent up to now is 136.9 secs Computing kpt #: 65 total cpu time spent up to now is 138.2 secs Computing kpt #: 66 total cpu time spent up to now is 139.9 secs Computing kpt #: 67 total cpu time spent up to now is 141.6 secs Computing kpt #: 68 total cpu time spent up to now is 143.2 secs Computing kpt #: 69 total cpu time spent up to now is 144.8 secs Computing kpt #: 70 total cpu time spent up to now is 146.2 secs Computing kpt #: 71 total cpu time spent up to now is 148.0 secs Computing kpt #: 72 total cpu time spent up to now is 149.4 secs Computing kpt #: 73 total cpu time spent up to now is 150.5 secs Computing kpt 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spent up to now is 172.3 secs Computing kpt #: 90 total cpu time spent up to now is 174.1 secs Computing kpt #: 91 total cpu time spent up to now is 175.4 secs Computing kpt #: 92 total cpu time spent up to now is 177.1 secs Computing kpt #: 93 total cpu time spent up to now is 179.6 secs Computing kpt #: 94 total cpu time spent up to now is 181.5 secs Computing kpt #: 95 total cpu time spent up to now is 183.4 secs Computing kpt #: 96 total cpu time spent up to now is 184.4 secs Computing kpt #: 97 total cpu time spent up to now is 185.4 secs Computing kpt #: 98 total cpu time spent up to now is 186.4 secs Computing kpt #: 99 total cpu time spent up to now is 187.4 secs Computing kpt #: 100 total cpu time spent up to now is 189.1 secs Computing kpt #: 101 total cpu time spent up to now is 190.8 secs Computing kpt #: 102 total cpu time spent up to now is 192.6 secs Computing kpt #: 103 total cpu time spent up to now is 194.0 secs Computing kpt #: 104 total cpu time spent up to now is 195.1 secs Computing kpt #: 105 total cpu time spent up to now is 196.1 secs Computing kpt #: 106 total cpu time spent up to now is 197.1 secs Computing kpt #: 107 total cpu time spent up to now is 198.0 secs Computing kpt #: 108 total cpu time spent up to now is 199.0 secs Computing kpt #: 109 total cpu time spent up to now is 200.0 secs Computing kpt #: 110 total cpu time spent up to now is 201.2 secs Computing kpt #: 111 total cpu time spent up to now is 202.8 secs Computing kpt #: 112 total cpu time spent up to now is 204.9 secs Computing kpt #: 113 total cpu time spent up to now is 206.4 secs Computing kpt #: 114 total cpu time spent up to now is 207.6 secs Computing kpt #: 115 total cpu time spent up to now is 208.7 secs Computing kpt #: 116 total cpu time spent up to now is 209.7 secs Computing kpt #: 117 total cpu time spent up to now is 210.7 secs Computing kpt #: 118 total cpu time spent up to now is 211.8 secs Computing kpt #: 119 total cpu time spent up to now is 212.8 secs Computing kpt #: 120 total cpu time spent up to now is 214.0 secs Computing kpt #: 121 total cpu time spent up to now is 216.1 secs Computing kpt #: 122 total cpu time spent up to now is 218.0 secs Computing kpt #: 123 total cpu time spent up to now is 219.1 secs Computing kpt #: 124 total cpu time spent up to now is 220.2 secs Computing kpt #: 125 total cpu time spent up to now is 221.3 secs Computing kpt #: 126 total cpu time spent up to now is 222.6 secs Computing kpt #: 127 total cpu time spent up to now is 223.7 secs Computing kpt #: 128 total cpu time spent up to now is 224.8 secs Computing kpt #: 129 total cpu time spent up to now is 226.1 secs Computing kpt #: 130 total cpu time spent up to now is 227.1 secs Computing kpt #: 131 total cpu time spent up to now is 228.3 secs Computing kpt #: 132 total cpu time spent up to now is 229.5 secs Computing kpt #: 133 total cpu time spent up to now is 230.7 secs Computing kpt #: 134 total cpu time spent up to now is 231.7 secs Computing kpt #: 135 total cpu time spent up to now is 232.7 secs Computing kpt #: 136 total cpu time spent up to now is 234.5 secs Computing kpt #: 137 total cpu time spent up to now is 236.0 secs Computing kpt #: 138 total cpu time spent up to now is 237.5 secs Computing kpt #: 139 total cpu time spent up to now is 239.2 secs Computing kpt #: 140 total cpu time spent up to now is 241.2 secs Computing kpt #: 141 total cpu time spent up to now is 242.8 secs Computing kpt #: 142 total cpu time spent up to now is 243.8 secs Computing kpt #: 143 total cpu time spent up to now is 244.9 secs Computing kpt #: 144 total cpu time spent up to now is 245.9 secs Computing kpt #: 145 total cpu time spent up to now is 246.9 secs Computing kpt #: 146 total cpu time spent up to now is 248.0 secs Computing kpt #: 147 total cpu time spent up to now is 249.2 secs Computing kpt #: 148 total cpu time spent up to now is 250.5 secs Computing kpt #: 149 total cpu time spent up to now is 252.2 secs Computing kpt #: 150 total cpu time spent up to now is 253.6 secs Computing kpt #: 151 total cpu time spent up to now is 254.8 secs Computing kpt #: 152 total cpu time spent up to now is 255.8 secs Computing kpt #: 153 total cpu time spent up to now is 257.8 secs Computing kpt #: 154 total cpu time spent up to now is 259.4 secs Computing kpt #: 155 total cpu time spent up to now is 261.3 secs Computing kpt #: 156 total cpu time spent up to now is 262.7 secs Computing kpt #: 157 total cpu time spent up to now is 265.0 secs Computing kpt #: 158 total cpu time spent up to now is 266.3 secs Computing kpt #: 159 total cpu time spent up to now is 268.6 secs Computing kpt #: 160 total cpu time spent up to now is 270.1 secs Computing kpt #: 161 total cpu time spent up to now is 271.6 secs Computing kpt #: 162 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 274.3 secs Computing kpt #: 163 total cpu time spent up to now is 276.5 secs Computing kpt #: 164 total cpu time spent up to now is 279.8 secs Computing kpt #: 165 total cpu time spent up to now is 281.3 secs Computing kpt #: 166 total cpu time spent up to now is 282.7 secs Computing kpt #: 167 total cpu time spent up to now is 283.9 secs Computing kpt #: 168 total cpu time spent up to now is 285.2 secs Computing kpt #: 169 total cpu time spent up to now is 286.3 secs Computing kpt #: 170 total cpu time spent up to now is 287.8 secs Computing kpt #: 171 total cpu time spent up to now is 289.3 secs Computing kpt #: 172 total cpu time spent up to now is 291.1 secs Computing kpt #: 173 total cpu time spent up to now is 292.6 secs Computing kpt #: 174 total cpu time spent up to now is 294.0 secs Computing kpt #: 175 total cpu time spent up to now is 295.8 secs Computing kpt #: 176 total cpu time spent up to now is 297.7 secs Computing kpt #: 177 total cpu time spent up to now is 299.3 secs Computing kpt #: 178 total cpu time spent up to now is 300.3 secs Computing kpt #: 179 total cpu time spent up to now is 301.3 secs Computing kpt #: 180 total cpu time spent up to now is 303.5 secs Computing kpt #: 181 total cpu time spent up to now is 304.8 secs Computing kpt #: 182 total cpu time spent up to now is 306.4 secs Computing kpt #: 183 total cpu time spent up to now is 308.0 secs Computing kpt #: 184 total cpu time spent up to now is 309.5 secs Computing kpt #: 185 total cpu time spent up to now is 311.0 secs Computing kpt #: 186 total cpu time spent up to now is 312.5 secs Computing kpt #: 187 total cpu time spent up to now is 313.8 secs Computing kpt #: 188 total cpu time spent up to now is 314.8 secs Computing kpt #: 189 total cpu time spent up to now is 315.8 secs Computing kpt #: 190 total cpu time spent up to now is 316.8 secs Computing kpt #: 191 total cpu time spent up to now is 318.4 secs Computing kpt #: 192 total cpu time spent up to now is 319.7 secs Computing kpt #: 193 total cpu time spent up to now is 321.4 secs Computing kpt #: 194 total cpu time spent up to now is 322.5 secs Computing kpt #: 195 total cpu time spent up to now is 323.8 secs Computing kpt #: 196 total cpu time spent up to now is 325.0 secs Computing kpt #: 197 total cpu time spent up to now is 326.1 secs Computing kpt #: 198 total cpu time spent up to now is 327.1 secs Computing kpt #: 199 total cpu time spent up to now is 328.0 secs Computing kpt #: 200 total cpu time spent up to now is 328.9 secs Computing kpt #: 201 total cpu time spent up to now is 329.8 secs Computing kpt #: 202 total cpu time spent up to now is 331.1 secs Computing kpt #: 203 total cpu time spent up to now is 332.5 secs Computing kpt #: 204 total cpu time spent up to now is 333.6 secs Computing kpt #: 205 total cpu time spent up to now is 334.5 secs Computing kpt #: 206 total cpu time spent up to now is 335.8 secs Computing kpt #: 207 total cpu time spent up to now is 336.8 secs Computing kpt #: 208 total cpu time spent up to now is 338.3 secs Computing kpt #: 209 total cpu time spent up to now is 339.4 secs Computing kpt #: 210 total cpu time spent up to now is 340.3 secs Computing kpt #: 211 total cpu time spent up to now is 341.1 secs Computing kpt #: 212 total cpu time spent up to now is 342.0 secs Computing kpt #: 213 total cpu time spent up to now is 342.8 secs Computing kpt #: 214 total cpu time spent up to now is 343.8 secs Computing kpt #: 215 total cpu time spent up to now is 345.0 secs Computing kpt #: 216 total cpu time spent up to now is 346.2 secs Computing kpt #: 217 total cpu time spent up to now is 348.2 secs Computing kpt #: 218 total cpu time spent up to now is 349.7 secs Computing kpt #: 219 total cpu time spent up to now is 351.3 secs Computing kpt #: 220 total cpu time spent up to now is 352.1 secs Computing kpt #: 221 total cpu time spent up to now is 353.0 secs Computing kpt #: 222 total cpu time spent up to now is 353.9 secs Computing kpt #: 223 total cpu time spent up to now is 354.9 secs Computing kpt #: 224 total cpu time spent up to now is 356.3 secs Computing kpt #: 225 total cpu 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up to now is 379.1 secs Computing kpt #: 241 total cpu time spent up to now is 380.7 secs Computing kpt #: 242 total cpu time spent up to now is 382.7 secs Computing kpt #: 243 total cpu time spent up to now is 383.9 secs Computing kpt #: 244 total cpu time spent up to now is 385.4 secs Computing kpt #: 245 total cpu time spent up to now is 386.7 secs Computing kpt #: 246 total cpu time spent up to now is 388.3 secs Computing kpt #: 247 total cpu time spent up to now is 389.5 secs Computing kpt #: 248 total cpu time spent up to now is 390.7 secs Computing kpt #: 249 total cpu time spent up to now is 391.9 secs Computing kpt #: 250 total cpu time spent up to now is 392.9 secs Computing kpt #: 251 total cpu time spent up to now is 394.0 secs Computing kpt #: 252 total cpu time spent up to now is 395.1 secs Computing kpt #: 253 total cpu time spent up to now is 396.1 secs Computing kpt #: 254 total cpu time spent up to now is 397.2 secs Computing kpt #: 255 total cpu time spent up to now is 398.3 secs Computing kpt #: 256 total cpu time spent up to now is 399.6 secs Computing kpt #: 257 total cpu time spent up to now is 400.8 secs Computing kpt #: 258 total cpu time spent up to now is 402.0 secs Computing kpt #: 259 total cpu time spent up to now is 403.4 secs Computing kpt #: 260 total cpu time spent up to now is 404.8 secs Computing kpt #: 261 total cpu time spent up to now is 406.9 secs Computing kpt #: 262 total cpu time spent up to now is 408.7 secs Computing kpt #: 263 total cpu time spent up to now is 410.3 secs Computing kpt #: 264 total cpu time spent up to now is 411.4 secs Computing kpt #: 265 total cpu time spent up to now is 412.4 secs Computing kpt #: 266 total cpu time spent up to now is 413.5 secs Computing kpt #: 267 total cpu time spent up to now is 415.2 secs Computing kpt #: 268 total cpu time spent up to now is 416.6 secs Computing kpt #: 269 total cpu time spent up to now is 417.8 secs Computing kpt #: 270 total cpu time spent up to now is 419.0 secs Computing kpt #: 271 total cpu time spent up to now is 420.9 secs Computing kpt #: 272 total cpu time spent up to now is 422.2 secs Computing kpt #: 273 total cpu time spent up to now is 423.2 secs Computing kpt #: 274 total cpu time spent up to now is 424.2 secs Computing kpt #: 275 total cpu time spent up to now is 425.2 secs Computing kpt #: 276 total cpu time spent up to now is 426.2 secs Computing kpt #: 277 total cpu time spent up to now is 427.2 secs Computing kpt #: 278 total cpu time spent up to now is 428.2 secs Computing kpt #: 279 total cpu time spent up to now is 431.4 secs Computing kpt #: 280 total cpu time spent up to now is 433.2 secs Computing kpt #: 281 total cpu time spent up to now is 434.8 secs Computing kpt #: 282 total cpu time spent up to now is 435.9 secs Computing kpt #: 283 total cpu time spent up to now is 437.0 secs Computing kpt #: 284 total cpu time spent up to now is 438.4 secs Computing kpt #: 285 total cpu time spent up to now is 439.8 secs Computing kpt #: 286 total cpu time spent up to now is 440.8 secs Computing kpt #: 287 total cpu time spent up to now is 441.8 secs Computing kpt #: 288 total cpu time spent up to now is 442.8 secs Computing kpt #: 289 total cpu time spent up to now is 443.9 secs Computing kpt #: 290 total cpu time spent up to now is 445.5 secs Computing kpt #: 291 total cpu time spent up to now is 446.6 secs Computing kpt #: 292 total cpu time spent up to now is 447.7 secs Computing kpt #: 293 total cpu time spent up to now is 448.9 secs Computing kpt #: 294 total cpu time spent up to now is 450.9 secs Computing kpt #: 295 total cpu time spent up to now is 452.8 secs Computing kpt #: 296 total cpu time spent up to now is 454.2 secs Computing kpt #: 297 total cpu time spent up to now is 455.6 secs Computing kpt #: 298 total cpu time spent up to now is 457.9 secs Computing kpt #: 299 total cpu time spent up to now is 460.3 secs Computing kpt #: 300 total cpu time spent up to now is 461.4 secs Computing kpt #: 301 total cpu time spent up to now is 462.4 secs Computing kpt #: 302 total cpu time spent up to now is 463.3 secs Computing kpt #: 303 total cpu time spent up to now is 464.1 secs Computing kpt #: 304 total cpu time spent up to now is 464.9 secs Computing kpt #: 305 total cpu time spent up to now is 466.2 secs Computing kpt #: 306 total cpu time spent up to now is 467.2 secs Computing kpt #: 307 total cpu time spent up to now is 468.3 secs Computing kpt #: 308 total cpu time spent up to now is 469.8 secs Computing kpt #: 309 total cpu time spent up to now is 471.5 secs Computing kpt #: 310 total cpu time spent up to now is 472.6 secs Computing kpt #: 311 total cpu time spent up to now is 473.5 secs Computing kpt #: 312 total cpu time spent up to now is 474.7 secs Computing kpt #: 313 total cpu time spent up to now is 476.0 secs Computing kpt #: 314 total cpu time spent up to now is 477.2 secs Computing kpt #: 315 total cpu time spent up to now is 478.0 secs Computing kpt #: 316 total cpu time spent up to now is 479.0 secs Computing kpt #: 317 total cpu time spent up to now is 480.0 secs Computing kpt #: 318 total cpu time spent up to now is 481.2 secs Computing kpt #: 319 total cpu time spent up to now is 482.5 secs Computing kpt #: 320 total cpu time spent up to now is 484.0 secs Computing kpt #: 321 total cpu time spent up to now is 485.8 secs Computing kpt #: 322 total cpu time spent up to now is 487.4 secs Computing kpt #: 323 total cpu time spent up to now is 488.5 secs Computing kpt #: 324 total cpu time spent up to now is 489.9 secs Computing kpt #: 325 total cpu time spent up to now is 492.3 secs Computing kpt #: 326 total cpu time spent up to now is 493.4 secs Computing kpt #: 327 total cpu time spent up to now is 495.2 secs Computing kpt #: 328 total cpu time spent up to now is 496.3 secs Computing kpt #: 329 total cpu time spent up to now is 497.6 secs Computing kpt #: 330 total cpu time spent up to now is 498.6 secs Computing kpt #: 331 total cpu time spent up to now is 500.1 secs Computing kpt #: 332 total cpu time spent up to now is 501.8 secs Computing kpt #: 333 total cpu time spent up to now is 503.1 secs Computing kpt #: 334 total cpu time spent up to now is 504.8 secs Computing kpt #: 335 total cpu time spent up to now is 506.7 secs Computing kpt #: 336 total cpu time spent up to now is 509.6 secs Computing kpt #: 337 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 512.6 secs Computing kpt #: 338 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 515.4 secs Computing kpt #: 339 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 518.7 secs Computing kpt #: 340 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 521.3 secs Computing kpt #: 341 total cpu time spent up to now is 524.7 secs Computing kpt #: 342 total cpu time spent up to now is 527.0 secs Computing kpt #: 343 total cpu time spent up to now is 528.7 secs Computing kpt #: 344 total cpu time spent up to now is 530.2 secs Computing kpt #: 345 total cpu time spent up to now is 531.7 secs Computing kpt #: 346 total cpu time spent up to now is 533.6 secs Computing kpt #: 347 total cpu time spent up to now is 535.2 secs Computing kpt #: 348 total cpu time spent up to now is 536.4 secs Computing kpt #: 349 total cpu time spent up to now is 538.8 secs Computing kpt #: 350 total cpu time spent up to now is 540.1 secs Computing kpt #: 351 total cpu time spent up to now is 541.2 secs Computing kpt #: 352 total cpu time spent up to now is 542.3 secs Computing kpt #: 353 total cpu time spent up to now is 543.5 secs ethr = 2.78E-11, avg # of iterations = 27.5 total cpu time spent up to now is 543.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -7.0433 -7.0433 -5.9685 -5.9685 -0.1239 -0.1239 -0.1119 -0.1119 -0.0336 -0.0336 0.1022 0.1022 0.1923 0.1923 0.4505 0.4505 0.5239 0.5239 0.5245 0.5245 0.6733 0.6733 0.7754 0.7754 0.8795 0.8795 5.4240 5.4240 5.4565 5.4565 6.4171 6.4171 6.4730 6.4730 6.4859 6.4859 8.8944 8.8944 9.5080 9.5080 12.5773 12.5773 12.6868 12.6868 k = 0.0102 0.0059-0.0000 ( 2601 PWs) bands (ev): -7.0426 -7.0426 -5.9682 -5.9681 -0.1252 -0.1225 -0.1119 -0.1119 -0.0335 -0.0335 0.1016 0.1029 0.1907 0.1940 0.4473 0.4530 0.5229 0.5244 0.5245 0.5250 0.6724 0.6725 0.7718 0.7830 0.8789 0.8805 5.4192 5.4199 5.4523 5.4524 6.4135 6.4155 6.4678 6.4711 6.4820 6.4820 8.9021 8.9022 9.5142 9.5145 12.5755 12.5774 12.6858 12.6859 k = 0.0204 0.0118-0.0000 ( 2605 PWs) bands (ev): -7.0403 -7.0403 -5.9671 -5.9667 -0.1263 -0.1209 -0.1117 -0.1117 -0.0331 -0.0331 0.1011 0.1037 0.1893 0.1960 0.4434 0.4548 0.5219 0.5245 0.5247 0.5261 0.6694 0.6702 0.7722 0.7941 0.8786 0.8820 5.4038 5.4054 5.4416 5.4420 6.4024 6.4073 6.4523 6.4588 6.4754 6.4766 8.9248 8.9251 9.5329 9.5335 12.5708 12.5747 12.6838 12.6843 k = 0.0306 0.0177-0.0000 ( 2599 PWs) bands (ev): -7.0365 -7.0365 -5.9651 -5.9646 -0.1272 -0.1191 -0.1113 -0.1113 -0.0324 -0.0323 0.1008 0.1047 0.1883 0.1982 0.4391 0.4560 0.5209 0.5247 0.5248 0.5272 0.6647 0.6671 0.7761 0.8080 0.8786 0.8841 5.3749 5.3774 5.4281 5.4289 6.3771 6.3847 6.4325 6.4411 6.4688 6.4718 8.9616 8.9620 9.5636 9.5645 12.5608 12.5666 12.6839 12.6852 k = 0.0408 0.0236-0.0000 ( 2595 PWs) bands (ev): -7.0312 -7.0312 -5.9623 -5.9617 -0.1279 -0.1172 -0.1109 -0.1108 -0.0314 -0.0312 0.1007 0.1058 0.1874 0.2007 0.4342 0.4565 0.5200 0.5249 0.5249 0.5285 0.6592 0.6636 0.7826 0.8241 0.8788 0.8872 5.3323 5.3356 5.4128 5.4138 6.3331 6.3407 6.4179 6.4264 6.4610 6.4656 9.0111 9.0116 9.6055 9.6067 12.5431 12.5501 12.6895 12.6914 k = 0.0510 0.0295-0.0000 ( 2597 PWs) bands (ev): -7.0245 -7.0244 -5.9587 -5.9579 -0.1284 -0.1153 -0.1103 -0.1101 -0.0302 -0.0298 0.1007 0.1070 0.1867 0.2034 0.4289 0.4565 0.5191 0.5249 0.5251 0.5297 0.6532 0.6601 0.7907 0.8420 0.8795 0.8916 5.2776 5.2815 5.3949 5.3961 6.2731 6.2802 6.4056 6.4136 6.4517 6.4577 9.0714 9.0721 9.6577 9.6589 12.5173 12.5247 12.7020 12.7043 k = 0.0612 0.0353-0.0000 ( 2593 PWs) bands (ev): -7.0162 -7.0162 -5.9543 -5.9534 -0.1288 -0.1136 -0.1095 -0.1090 -0.0287 -0.0281 0.1008 0.1083 0.1863 0.2063 0.4234 0.4561 0.5181 0.5246 0.5254 0.5311 0.6473 0.6568 0.7994 0.8605 0.8815 0.8978 5.2123 5.2168 5.3743 5.3756 6.2011 6.2081 6.3927 6.4006 6.4406 6.4479 9.1409 9.1417 9.7187 9.7199 12.4849 12.4919 12.7210 12.7233 k = 0.0714 0.0412-0.0000 ( 2597 PWs) bands (ev): -7.0065 -7.0064 -5.9492 -5.9482 -0.1290 -0.1123 -0.1086 -0.1073 -0.0270 -0.0261 0.1011 0.1098 0.1860 0.2095 0.4177 0.4554 0.5172 0.5241 0.5255 0.5325 0.6419 0.6537 0.8080 0.8737 0.8904 0.9063 5.1378 5.1427 5.3506 5.3522 6.1199 6.1268 6.3783 6.3863 6.4279 6.4363 9.2176 9.2187 9.7871 9.7882 12.4475 12.4537 12.7454 12.7475 k = 0.0816 0.0471-0.0000 ( 2601 PWs) bands (ev): -6.9953 -6.9953 -5.9434 -5.9422 -0.1291 -0.1114 -0.1076 -0.1050 -0.0251 -0.0237 0.1016 0.1114 0.1860 0.2130 0.4119 0.4544 0.5162 0.5235 0.5256 0.5340 0.6369 0.6510 0.8156 0.8773 0.9105 0.9176 5.0552 5.0605 5.3241 5.3259 6.0312 6.0382 6.3619 6.3703 6.4134 6.4229 9.3001 9.3013 9.8615 9.8623 12.4071 12.4123 12.7742 12.7762 k = 0.0918 0.0530-0.0000 ( 2601 PWs) bands (ev): -6.9827 -6.9826 -5.9368 -5.9355 -0.1291 -0.1107 -0.1065 -0.1023 -0.0230 -0.0210 0.1023 0.1131 0.1863 0.2167 0.4060 0.4533 0.5150 0.5227 0.5255 0.5356 0.6325 0.6487 0.8220 0.8787 0.9320 0.9343 4.9657 4.9713 5.2949 5.2968 5.9365 5.9437 6.3436 6.3525 6.3972 6.4077 9.3868 9.3883 9.9400 9.9404 12.3654 12.3694 12.8067 12.8085 k = 0.1020 0.0589-0.0000 ( 2605 PWs) bands (ev): -6.9687 -6.9686 -5.9296 -5.9281 -0.1289 -0.1102 -0.1052 -0.0994 -0.0206 -0.0179 0.1032 0.1150 0.1867 0.2207 0.4002 0.4521 0.5137 0.5219 0.5253 0.5372 0.6287 0.6467 0.8270 0.8799 0.9493 0.9598 4.8704 4.8762 5.2632 5.2653 5.8370 5.8445 6.3230 6.3326 6.3795 6.3908 9.4765 9.4781 10.0209 10.0209 12.3241 12.3268 12.8423 12.8441 k = 0.1122 0.0648-0.0000 ( 2605 PWs) bands (ev): -6.9533 -6.9532 -5.9217 -5.9201 -0.1287 -0.1098 -0.1038 -0.0962 -0.0180 -0.0144 0.1044 0.1170 0.1875 0.2250 0.3945 0.4510 0.5121 0.5211 0.5249 0.5390 0.6255 0.6452 0.8308 0.8811 0.9693 0.9866 4.7701 4.7761 5.2291 5.2315 5.7337 5.7414 6.3004 6.3107 6.3602 6.3722 9.5680 9.5698 10.1017 10.1023 12.2849 12.2864 12.8803 12.8822 k = 0.1224 0.0707-0.0000 ( 2607 PWs) bands (ev): -6.9366 -6.9365 -5.9132 -5.9115 -0.1283 -0.1095 -0.1022 -0.0929 -0.0152 -0.0106 0.1057 0.1191 0.1884 0.2296 0.3889 0.4500 0.5102 0.5206 0.5243 0.5408 0.6228 0.6441 0.8337 0.8823 0.9917 1.0146 4.6658 4.6719 5.1930 5.1955 5.6275 5.6354 6.2755 6.2867 6.3394 6.3520 9.6603 9.6624 10.1808 10.1822 12.2494 12.2498 12.9203 12.9222 k = 0.1327 0.0766-0.0000 ( 2607 PWs) bands (ev): -6.9186 -6.9185 -5.9042 -5.9023 -0.1279 -0.1093 -0.1005 -0.0895 -0.0122 -0.0065 0.1072 0.1214 0.1896 0.2345 0.3834 0.4491 0.5080 0.5204 0.5236 0.5426 0.6206 0.6434 0.8359 0.8838 1.0161 1.0438 4.5584 4.5646 5.1549 5.1577 5.5188 5.5271 6.2484 6.2605 6.3173 6.3304 9.7527 9.7549 10.2563 10.2585 12.2187 12.2195 12.9616 12.9637 k = 0.1429 0.0825-0.0000 ( 2599 PWs) bands (ev): -6.8993 -6.8992 -5.8947 -5.8927 -0.1274 -0.1092 -0.0987 -0.0860 -0.0089 -0.0019 0.1091 0.1239 0.1911 0.2396 0.3782 0.4485 0.5056 0.5204 0.5227 0.5446 0.6188 0.6431 0.8377 0.8854 1.0423 1.0740 4.4486 4.4547 5.1153 5.1183 5.4085 5.4170 6.2190 6.2322 6.2939 6.3073 9.8442 9.8466 10.3260 10.3290 12.1950 12.1968 13.0034 13.0059 k = 0.1531 0.0884-0.0000 ( 2607 PWs) bands (ev): -6.8788 -6.8786 -5.8846 -5.8825 -0.1269 -0.1092 -0.0967 -0.0825 -0.0054 0.0029 0.1111 0.1265 0.1928 0.2450 0.3731 0.4482 0.5028 0.5207 0.5214 0.5466 0.6172 0.6431 0.8392 0.8873 1.0700 1.1050 4.3371 4.3430 5.0742 5.0774 5.2968 5.3056 6.1874 6.2016 6.2693 6.2830 9.9342 9.9368 10.3879 10.3918 12.1800 12.1829 13.0451 13.0482 k = 0.1633 0.0943-0.0000 ( 2607 PWs) bands (ev): -6.8571 -6.8569 -5.8742 -5.8720 -0.1263 -0.1093 -0.0945 -0.0789 -0.0017 0.0081 0.1133 0.1292 0.1948 0.2507 0.3683 0.4481 0.5000 0.5201 0.5213 0.5488 0.6160 0.6435 0.8404 0.8894 1.0989 1.1370 4.2244 4.2302 5.0318 5.0352 5.1842 5.1933 6.1536 6.1688 6.2436 6.2576 10.0219 10.0249 10.4403 10.4449 12.1748 12.1788 13.0858 13.0899 k = 0.1735 0.1002-0.0000 ( 2603 PWs) bands (ev): -6.8343 -6.8341 -5.8634 -5.8611 -0.1257 -0.1095 -0.0922 -0.0753 0.0024 0.0137 0.1158 0.1322 0.1970 0.2566 0.3638 0.4484 0.4971 0.5185 0.5222 0.5510 0.6150 0.6443 0.8417 0.8919 1.1289 1.1697 4.1113 4.1168 4.9884 4.9919 5.0713 5.0806 6.1176 6.1338 6.2170 6.2311 10.1069 10.1102 10.4819 10.4871 12.1801 12.1852 13.1243 13.1303 k = 0.1837 0.1060-0.0000 ( 2601 PWs) bands (ev): -6.8103 -6.8101 -5.8524 -5.8499 -0.1250 -0.1098 -0.0897 -0.0717 0.0066 0.0196 0.1185 0.1352 0.1994 0.2628 0.3595 0.4491 0.4941 0.5168 0.5235 0.5532 0.6141 0.6454 0.8431 0.8947 1.1598 1.2030 3.9983 4.0034 4.9432 4.9456 4.9604 4.9686 6.0794 6.0966 6.1895 6.2037 10.1886 10.1922 10.5120 10.5176 12.1953 12.2016 13.1587 13.1685 k = 0.1939 0.1119-0.0000 ( 2593 PWs) bands (ev): -6.7854 -6.7852 -5.8411 -5.8385 -0.1244 -0.1101 -0.0870 -0.0681 0.0111 0.0258 0.1214 0.1385 0.2021 0.2692 0.3556 0.4501 0.4911 0.5149 0.5251 0.5556 0.6135 0.6468 0.8446 0.8979 1.1914 1.2367 3.8859 3.8905 4.8435 4.8533 4.9008 4.9047 6.0391 6.0572 6.1614 6.1756 10.2662 10.2705 10.5309 10.5365 12.2194 12.2267 13.1837 13.2028 k = 0.2041 0.1178-0.0000 ( 2593 PWs) bands (ev): -6.7595 -6.7592 -5.8296 -5.8270 -0.1237 -0.1105 -0.0841 -0.0646 0.0159 0.0323 0.1244 0.1418 0.2049 0.2758 0.3518 0.4513 0.4880 0.5128 0.5270 0.5580 0.6129 0.6484 0.8464 0.9016 1.2235 1.2708 3.7746 3.7786 4.7307 4.7409 4.8554 4.8595 5.9966 6.0157 6.1327 6.1469 10.3392 10.3446 10.5394 10.5446 12.2498 12.2581 13.1856 13.2180 k = 0.2143 0.1237-0.0000 ( 2593 PWs) bands (ev): -6.7327 -6.7324 -5.8180 -5.8153 -0.1230 -0.1110 -0.0810 -0.0611 0.0209 0.0391 0.1277 0.1453 0.2078 0.2827 0.3484 0.4529 0.4850 0.5107 0.5293 0.5605 0.6124 0.6503 0.8484 0.9058 1.2558 1.3049 3.6649 3.6682 4.6182 4.6286 4.8100 4.8144 5.9521 5.9721 6.1035 6.1176 10.4063 10.4139 10.5398 10.5431 12.2836 12.2924 13.1635 13.1906 k = 0.2245 0.1296-0.0000 ( 2593 PWs) bands (ev): -6.7050 -6.7047 -5.8064 -5.8036 -0.1224 -0.1115 -0.0776 -0.0577 0.0262 0.0462 0.1310 0.1489 0.2109 0.2896 0.3453 0.4547 0.4821 0.5084 0.5320 0.5630 0.6120 0.6523 0.8508 0.9105 1.2881 1.3389 3.5574 3.5599 4.5064 4.5170 4.7647 4.7692 5.9056 5.9265 6.0740 6.0880 10.4631 10.4775 10.5344 10.5376 12.3167 12.3257 13.1359 13.1604 k = 0.2347 0.1355-0.0000 ( 2593 PWs) bands (ev): -6.6766 -6.6762 -5.7948 -5.7920 -0.1217 -0.1120 -0.0740 -0.0543 0.0316 0.0536 0.1346 0.1526 0.2141 0.2968 0.3424 0.4566 0.4793 0.5061 0.5351 0.5656 0.6117 0.6545 0.8536 0.9158 1.3201 1.3725 3.4525 3.4542 4.3955 4.4063 4.7196 4.7242 5.8572 5.8789 6.0443 6.0582 10.4877 10.5112 10.5439 10.5560 12.3449 12.3533 13.1122 13.1370 k = 0.2449 0.1414-0.0000 ( 2597 PWs) bands (ev): -6.6475 -6.6471 -5.7834 -5.7805 -0.1211 -0.1125 -0.0701 -0.0510 0.0373 0.0611 0.1382 0.1564 0.2173 0.3041 0.3399 0.4584 0.4768 0.5038 0.5385 0.5683 0.6114 0.6567 0.8569 0.9217 1.3514 1.4052 3.3509 3.3515 4.2856 4.2967 4.6747 4.6795 5.8070 5.8294 6.0145 6.0283 10.4761 10.4927 10.5952 10.6002 12.3640 12.3712 13.0971 13.1239 k = 0.2551 0.1473-0.0000 ( 2597 PWs) bands (ev): -6.6178 -6.6174 -5.7721 -5.7692 -0.1204 -0.1129 -0.0659 -0.0476 0.0431 0.0690 0.1420 0.1604 0.2205 0.3115 0.3377 0.4598 0.4750 0.5015 0.5423 0.5710 0.6112 0.6591 0.8608 0.9282 1.3815 1.4368 3.2526 3.2532 4.1770 4.1883 4.6304 4.6352 5.7552 5.7782 5.9848 5.9984 10.4537 10.4678 10.6438 10.6463 12.3708 12.3762 13.0936 13.1234 k = 0.2653 0.1532-0.0000 ( 2597 PWs) bands (ev): -6.5876 -6.5871 -5.7612 -5.7582 -0.1198 -0.1133 -0.0613 -0.0442 0.0490 0.0769 0.1458 0.1644 0.2236 0.3189 0.3360 0.4602 0.4742 0.4993 0.5465 0.5738 0.6111 0.6615 0.8653 0.9355 1.4101 1.4666 3.1580 3.1600 4.0700 4.0815 4.5866 4.5915 5.7018 5.7254 5.9553 5.9687 10.4271 10.4400 10.6874 10.6887 12.3639 12.3673 13.1029 13.1358 k = 0.2755 0.1591-0.0000 ( 2597 PWs) bands (ev): -6.5570 -6.5564 -5.7505 -5.7475 -0.1192 -0.1135 -0.0564 -0.0408 0.0550 0.0851 0.1498 0.1684 0.2266 0.3265 0.3345 0.4594 0.4749 0.4972 0.5511 0.5766 0.6110 0.6639 0.8704 0.9434 1.4366 1.4942 3.0685 3.0719 3.9646 3.9763 4.5436 4.5486 5.6469 5.6711 5.9261 5.9392 10.3984 10.4106 10.7257 10.7263 12.3439 12.3454 13.1242 13.1601 k = 0.2857 0.1650-0.0000 ( 2593 PWs) bands (ev): -6.5260 -6.5254 -5.7403 -5.7372 -0.1185 -0.1137 -0.0510 -0.0372 0.0611 0.0934 0.1538 0.1725 0.2295 0.3336 0.3342 0.4575 0.4768 0.4952 0.5559 0.5795 0.6110 0.6662 0.8761 0.9521 1.4603 1.5187 2.9849 2.9898 3.8611 3.8730 4.5015 4.5065 5.5909 5.6155 5.8974 5.9101 10.3686 10.3802 10.7589 10.7591 12.3131 12.3131 13.1556 13.1940 k = 0.2959 0.1708-0.0000 ( 2589 PWs) bands (ev): -6.4948 -6.4942 -5.7305 -5.7275 -0.1179 -0.1138 -0.0452 -0.0335 0.0671 0.1018 0.1580 0.1767 0.2321 0.3330 0.3419 0.4549 0.4793 0.4934 0.5609 0.5824 0.6110 0.6685 0.8825 0.9614 1.4807 1.5396 2.9080 2.9143 3.7598 3.7720 4.4605 4.4655 5.5337 5.5587 5.8692 5.8816 10.3384 10.3495 10.7870 10.7872 12.2730 12.2741 13.1947 13.2352 k = 0.3061 0.1767-0.0000 ( 2589 PWs) bands (ev): -6.4635 -6.4628 -5.7214 -5.7183 -0.1173 -0.1138 -0.0390 -0.0296 0.0730 0.1103 0.1623 0.1808 0.2344 0.3329 0.3496 0.4521 0.4822 0.4917 0.5661 0.5854 0.6111 0.6707 0.8894 0.9713 1.4970 1.5559 2.8385 2.8463 3.6610 3.6733 4.4205 4.4255 5.4757 5.5009 5.8416 5.8537 10.3084 10.3191 10.8104 10.8108 12.2278 12.2297 13.2392 13.2817 k = 0.3163 0.1826-0.0000 ( 2589 PWs) bands (ev): -6.4321 -6.4315 -5.7128 -5.7098 -0.1167 -0.1137 -0.0324 -0.0255 0.0787 0.1188 0.1666 0.1849 0.2363 0.3334 0.3573 0.4491 0.4852 0.4903 0.5714 0.5883 0.6113 0.6727 0.8968 0.9816 1.5087 1.5670 2.7773 2.7864 3.5649 3.5775 4.3819 4.3868 5.4170 5.4424 5.8148 5.8265 10.2791 10.2894 10.8295 10.8302 12.1795 12.1820 13.2861 13.3311 k = 0.3265 0.1885-0.0000 ( 2597 PWs) bands (ev): -6.4009 -6.4002 -5.7050 -5.7019 -0.1162 -0.1135 -0.0253 -0.0211 0.0843 0.1274 0.1710 0.1890 0.2377 0.3344 0.3649 0.4459 0.4883 0.4891 0.5767 0.5913 0.6117 0.6746 0.9043 0.9922 1.5154 1.5723 2.7248 2.7349 3.4720 3.4850 4.3446 4.3495 5.3578 5.3833 5.7889 5.8002 10.2507 10.2605 10.8448 10.8456 12.1297 12.1326 13.3281 13.3630 k = 0.3367 0.1944-0.0000 ( 2597 PWs) bands (ev): -6.3700 -6.3692 -5.6978 -5.6948 -0.1156 -0.1132 -0.0178 -0.0164 0.0896 0.1359 0.1756 0.1929 0.2387 0.3361 0.3725 0.4427 0.4882 0.4914 0.5821 0.5944 0.6122 0.6764 0.9118 1.0028 1.5169 1.5715 2.6813 2.6921 3.3829 3.3962 4.3088 4.3136 5.2985 5.3239 5.7640 5.7747 10.2234 10.2328 10.8566 10.8576 12.0798 12.0828 13.3467 13.3598 k = 0.3469 0.2003-0.0000 ( 2597 PWs) bands (ev): -6.3394 -6.3386 -5.6915 -5.6885 -0.1151 -0.1129 -0.0113 -0.0099 0.0945 0.1443 0.1802 0.1968 0.2393 0.3384 0.3799 0.4395 0.4877 0.4945 0.5874 0.5974 0.6131 0.6781 0.9188 1.0130 1.5137 1.5650 2.6461 2.6573 3.2982 3.3119 4.2747 4.2793 5.2393 5.2646 5.7401 5.7503 10.1975 10.2064 10.8654 10.8665 12.0304 12.0335 13.3465 13.3527 k = 0.3571 0.2062-0.0000 ( 2585 PWs) bands (ev): -6.3093 -6.3085 -5.6860 -5.6831 -0.1145 -0.1124 -0.0057 -0.0016 0.0991 0.1526 0.1849 0.2007 0.2395 0.3414 0.3870 0.4366 0.4874 0.4975 0.5927 0.6005 0.6142 0.6796 0.9247 1.0222 1.5065 1.5535 2.6183 2.6296 3.2189 3.2331 4.2422 4.2467 5.1806 5.2055 5.7173 5.7271 10.1731 10.1815 10.8715 10.8727 11.9825 11.9856 13.3407 13.3445 k = 0.3673 0.2121-0.0000 ( 2585 PWs) bands (ev): -6.2799 -6.2790 -5.6814 -5.6785 -0.1140 -0.1120 0.0003 0.0069 0.1033 0.1606 0.1896 0.2043 0.2395 0.3451 0.3935 0.4340 0.4875 0.5004 0.5978 0.6036 0.6158 0.6809 0.9289 1.0297 1.4967 1.5383 2.5959 2.6070 3.1462 3.1610 4.2116 4.2159 5.1226 5.1471 5.6958 5.7050 10.1502 10.1582 10.8755 10.8767 11.9364 11.9395 13.3330 13.3357 k = 0.3776 0.2180-0.0000 ( 2581 PWs) bands (ev): -6.2513 -6.2504 -5.6776 -5.6748 -0.1135 -0.1116 0.0068 0.0157 0.1070 0.1680 0.1943 0.2079 0.2396 0.3494 0.3988 0.4322 0.4879 0.5031 0.6027 0.6067 0.6180 0.6821 0.9307 1.0345 1.4858 1.5216 2.5762 2.5870 3.0819 3.0973 4.1828 4.1870 5.0657 5.0896 5.6756 5.6842 10.1290 10.1364 10.8776 10.8789 11.8927 11.8957 13.3246 13.3266 k = 0.3878 0.2239-0.0000 ( 2587 PWs) bands (ev): -6.2238 -6.2229 -5.6747 -5.6720 -0.1130 -0.1112 0.0137 0.0245 0.1103 0.1744 0.1989 0.2112 0.2401 0.3544 0.4020 0.4322 0.4885 0.5056 0.6073 0.6097 0.6209 0.6832 0.9292 1.0356 1.4756 1.5053 2.5562 2.5667 3.0280 3.0438 4.1561 4.1600 5.0104 5.0336 5.6568 5.6648 10.1095 10.1164 10.8783 10.8795 11.8517 11.8545 13.3159 13.3175 k = 0.3980 0.2298-0.0000 ( 2588 PWs) bands (ev): -6.1974 -6.1965 -5.6726 -5.6701 -0.1126 -0.1108 0.0210 0.0332 0.1132 0.1793 0.2034 0.2145 0.2418 0.3600 0.4025 0.4344 0.4895 0.5078 0.6117 0.6129 0.6249 0.6842 0.9238 1.0320 1.4679 1.4917 2.5330 2.5429 2.9862 3.0023 4.1314 4.1350 4.9572 4.9794 5.6394 5.6468 10.0917 10.0980 10.8778 10.8790 11.8136 11.8163 13.3072 13.3085 k = 0.4082 0.2357-0.0000 ( 2594 PWs) bands (ev): -6.1724 -6.1715 -5.6713 -5.6689 -0.1122 -0.1104 0.0287 0.0418 0.1156 0.1820 0.2077 0.2176 0.2454 0.3662 0.4004 0.4383 0.4906 0.5097 0.6158 0.6160 0.6300 0.6852 0.9143 1.0229 1.4638 1.4825 2.5047 2.5139 2.9577 2.9734 4.1088 4.1121 4.9065 4.9275 5.6235 5.6302 10.0756 10.0814 10.8766 10.8777 11.7787 11.7812 13.2989 13.2999 k = 0.4184 0.2415-0.0000 ( 2590 PWs) bands (ev): -6.1491 -6.1481 -5.6707 -5.6685 -0.1118 -0.1101 0.0368 0.0500 0.1178 0.1824 0.2118 0.2204 0.2512 0.3730 0.3966 0.4429 0.4921 0.5112 0.6193 0.6198 0.6364 0.6862 0.9007 1.0081 1.4639 1.4785 2.4711 2.4793 2.9416 2.9566 4.0884 4.0915 4.8589 4.8785 5.6092 5.6152 10.0613 10.0665 10.8747 10.8758 11.7471 11.7494 13.2910 13.2918 k = 0.4286 0.2474-0.0000 ( 2590 PWs) bands (ev): -6.1275 -6.1266 -5.6708 -5.6687 -0.1114 -0.1098 0.0450 0.0577 0.1196 0.1805 0.2155 0.2229 0.2592 0.3804 0.3917 0.4473 0.4937 0.5123 0.6225 0.6236 0.6443 0.6873 0.8838 0.9880 1.4684 1.4799 2.4334 2.4406 2.9358 2.9497 4.0703 4.0730 4.8149 4.8329 5.5965 5.6018 10.0488 10.0533 10.8726 10.8736 11.7190 11.7210 13.2837 13.2844 k = 0.4388 0.2533-0.0000 ( 2592 PWs) bands (ev): -6.1081 -6.1073 -5.6713 -5.6695 -0.1111 -0.1096 0.0533 0.0647 0.1212 0.1767 0.2188 0.2250 0.2689 0.3860 0.3883 0.4510 0.4954 0.5129 0.6258 0.6271 0.6540 0.6888 0.8645 0.9638 1.4766 1.4859 2.3940 2.4001 2.9374 2.9499 4.0546 4.0569 4.7753 4.7914 5.5855 5.5901 10.0380 10.0419 10.8704 10.8713 11.6944 11.6962 13.2772 13.2778 k = 0.4490 0.2592-0.0000 ( 2596 PWs) bands (ev): -6.0910 -6.0902 -5.6722 -5.6706 -0.1107 -0.1095 0.0614 0.0710 0.1228 0.1716 0.2217 0.2267 0.2798 0.3795 0.3968 0.4534 0.4972 0.5129 0.6290 0.6304 0.6655 0.6906 0.8441 0.9366 1.4874 1.4950 2.3554 2.3605 2.9435 2.9543 4.0412 4.0432 4.7405 4.7545 5.5761 5.5800 10.0289 10.0322 10.8682 10.8690 11.6735 11.6750 13.2715 13.2720 k = 0.4592 0.2651-0.0000 ( 2596 PWs) bands (ev): -6.0765 -6.0758 -5.6732 -5.6719 -0.1104 -0.1094 0.0690 0.0764 0.1245 0.1657 0.2242 0.2281 0.2914 0.3724 0.4056 0.4543 0.4991 0.5125 0.6320 0.6333 0.6785 0.6933 0.8244 0.9078 1.4995 1.5057 2.3199 2.3241 2.9518 2.9608 4.0302 4.0318 4.7113 4.7229 5.5685 5.5716 10.0215 10.0242 10.8663 10.8669 11.6564 11.6576 13.2667 13.2671 k = 0.4694 0.2710-0.0000 ( 2592 PWs) bands (ev): -6.0648 -6.0643 -5.6742 -5.6732 -0.1102 -0.1094 0.0758 0.0808 0.1267 0.1591 0.2263 0.2291 0.3032 0.3646 0.4147 0.4534 0.5011 0.5115 0.6347 0.6357 0.6923 0.6968 0.8073 0.8789 1.5115 1.5162 2.2898 2.2930 2.9604 2.9673 4.0217 4.0229 4.6883 4.6972 5.5626 5.5650 10.0159 10.0179 10.8647 10.8652 11.6430 11.6439 13.2630 13.2633 k = 0.4796 0.2769-0.0000 ( 2588 PWs) bands (ev): -6.0563 -6.0559 -5.6750 -5.6743 -0.1099 -0.1094 0.0811 0.0840 0.1298 0.1523 0.2279 0.2297 0.3148 0.3561 0.4237 0.4506 0.5030 0.5102 0.6369 0.6375 0.7015 0.7046 0.7960 0.8510 1.5218 1.5250 2.2668 2.2690 2.9678 2.9725 4.0156 4.0164 4.6719 4.6779 5.5586 5.5601 10.0120 10.0133 10.8635 10.8638 11.6335 11.6341 13.2603 13.2605 k = 0.4898 0.2828-0.0000 ( 2586 PWs) bands (ev): -6.0510 -6.0508 -5.6755 -5.6751 -0.1097 -0.1095 0.0847 0.0859 0.1339 0.1455 0.2290 0.2299 0.3261 0.3468 0.4321 0.4460 0.5049 0.5086 0.6383 0.6386 0.7068 0.7117 0.7947 0.8258 1.5289 1.5306 2.2525 2.2537 2.9732 2.9756 4.0121 4.0125 4.6625 4.6656 5.5563 5.5570 10.0098 10.0104 10.8628 10.8630 11.6278 11.6281 13.2587 13.2588 k = 0.5000 0.2887-0.0000 ( 2582 PWs) bands (ev): -6.0492 -6.0492 -5.6755 -5.6755 -0.1096 -0.1096 0.0863 0.0863 0.1393 0.1393 0.2297 0.2297 0.3368 0.3368 0.4397 0.4397 0.5068 0.5068 0.6389 0.6389 0.7114 0.7114 0.8057 0.8057 1.5320 1.5320 2.2480 2.2480 2.9758 2.9758 4.0110 4.0110 4.6604 4.6604 5.5557 5.5557 10.0092 10.0092 10.8626 10.8626 11.6261 11.6261 13.2582 13.2582 k = 0.5000 0.2887-0.0000 ( 2582 PWs) bands (ev): -6.0492 -6.0492 -5.6755 -5.6755 -0.1096 -0.1096 0.0863 0.0863 0.1393 0.1393 0.2297 0.2297 0.3368 0.3368 0.4397 0.4397 0.5068 0.5068 0.6389 0.6389 0.7114 0.7114 0.8057 0.8057 1.5320 1.5320 2.2480 2.2480 2.9758 2.9758 4.0110 4.0110 4.6604 4.6604 5.5557 5.5557 10.0092 10.0092 10.8626 10.8626 11.6261 11.6261 13.2582 13.2582 k = 0.4940 0.2990-0.0000 ( 2586 PWs) bands (ev): -6.0488 -6.0487 -5.6756 -5.6755 -0.1128 -0.1058 0.0795 0.0930 0.1395 0.1398 0.2296 0.2300 0.3345 0.3393 0.4326 0.4471 0.5047 0.5090 0.6365 0.6410 0.7021 0.7207 0.8030 0.8085 1.5305 1.5345 2.2474 2.2492 2.9755 2.9772 4.0063 4.0071 4.6595 4.6597 5.5508 5.5515 10.0167 10.0173 10.8684 10.8692 11.6222 11.6223 13.2571 13.2617 k = 0.4881 0.3093-0.0000 ( 2580 PWs) bands (ev): -6.0474 -6.0473 -5.6756 -5.6754 -0.1156 -0.1014 0.0729 0.0999 0.1403 0.1410 0.2299 0.2306 0.3325 0.3422 0.4258 0.4546 0.5028 0.5112 0.6339 0.6430 0.6929 0.7300 0.8003 0.8114 1.5300 1.5379 2.2474 2.2509 2.9760 2.9796 3.9932 3.9947 4.6571 4.6575 5.5367 5.5381 10.0397 10.0408 10.8864 10.8880 11.6109 11.6112 13.2587 13.2676 k = 0.4821 0.3196-0.0000 ( 2584 PWs) bands (ev): -6.0451 -6.0449 -5.6758 -5.6754 -0.1178 -0.0966 0.0663 0.1068 0.1417 0.1429 0.2304 0.2313 0.3309 0.3452 0.4194 0.4622 0.5009 0.5135 0.6312 0.6446 0.6838 0.7392 0.7977 0.8142 1.5306 1.5424 2.2480 2.2532 2.9774 2.9828 3.9720 3.9742 4.6532 4.6538 5.5139 5.5159 10.0779 10.0795 10.9162 10.9186 11.5925 11.5928 13.2632 13.2759 k = 0.4762 0.3299-0.0000 ( 2586 PWs) bands (ev): -6.0419 -6.0417 -5.6759 -5.6755 -0.1196 -0.0912 0.0598 0.1138 0.1435 0.1455 0.2314 0.2321 0.3295 0.3484 0.4135 0.4698 0.4993 0.5159 0.6283 0.6459 0.6749 0.7483 0.7953 0.8170 1.5322 1.5477 2.2490 2.2560 2.9795 2.9867 3.9434 3.9462 4.6477 4.6485 5.4827 5.4853 10.1307 10.1327 10.9571 10.9603 11.5676 11.5678 13.2707 13.2869 k = 0.4702 0.3402-0.0000 ( 2582 PWs) bands (ev): -6.0377 -6.0375 -5.6761 -5.6756 -0.1209 -0.0853 0.0535 0.1208 0.1458 0.1488 0.2328 0.2329 0.3284 0.3517 0.4083 0.4772 0.4981 0.5183 0.6253 0.6469 0.6664 0.7571 0.7931 0.8199 1.5349 1.5541 2.2505 2.2592 2.9819 2.9911 3.9083 3.9115 4.6406 4.6416 5.4439 5.4470 10.1976 10.1999 11.0080 11.0120 11.5370 11.5371 13.2817 13.3007 k = 0.4643 0.3505-0.0000 ( 2582 PWs) bands (ev): -6.0327 -6.0324 -5.6763 -5.6757 -0.1217 -0.0789 0.0473 0.1278 0.1484 0.1528 0.2337 0.2347 0.3276 0.3549 0.4040 0.4840 0.4977 0.5208 0.6222 0.6476 0.6582 0.7655 0.7914 0.8228 1.5388 1.5614 2.2523 2.2627 2.9843 2.9955 3.8678 3.8713 4.6318 4.6331 5.3982 5.4017 10.2777 10.2802 11.0675 11.0723 11.5018 11.5018 13.2966 13.3177 k = 0.4583 0.3608-0.0000 ( 2582 PWs) bands (ev): -6.0269 -6.0265 -5.6767 -5.6760 -0.1222 -0.0721 0.0413 0.1347 0.1513 0.1572 0.2345 0.2371 0.3270 0.3575 0.4010 0.4885 0.4997 0.5233 0.6191 0.6480 0.6506 0.7729 0.7907 0.8256 1.5438 1.5697 2.2544 2.2664 2.9861 2.9993 3.8234 3.8270 4.6214 4.6229 5.3464 5.3503 10.3701 10.3726 11.1329 11.1386 11.4642 11.4644 13.3156 13.3381 k = 0.4524 0.3712-0.0000 ( 2582 PWs) bands (ev): -6.0201 -6.0197 -5.6772 -5.6764 -0.1222 -0.0650 0.0357 0.1412 0.1547 0.1621 0.2351 0.2399 0.3267 0.3594 0.3998 0.4896 0.5050 0.5258 0.6160 0.6436 0.6480 0.7776 0.7925 0.8285 1.5501 1.5790 2.2567 2.2703 2.9865 3.0019 3.7766 3.7800 4.6093 4.6109 5.2896 5.2937 10.4738 10.4763 11.1985 11.2054 11.4295 11.4298 13.3391 13.3624 k = 0.4464 0.3815-0.0000 ( 2582 PWs) bands (ev): -6.0126 -6.0121 -5.6778 -5.6769 -0.1219 -0.0577 0.0305 0.1470 0.1588 0.1674 0.2356 0.2430 0.3266 0.3602 0.4007 0.4893 0.5117 0.5284 0.6130 0.6376 0.6478 0.7787 0.7979 0.8313 1.5577 1.5893 2.2590 2.2741 2.9845 3.0022 3.7294 3.7324 4.5954 4.5972 5.2285 5.2329 10.5877 10.5900 11.2469 11.2541 11.4150 11.4161 13.3675 13.3909 k = 0.4405 0.3918-0.0000 ( 2578 PWs) bands (ev): -6.0043 -6.0038 -5.6786 -5.6776 -0.1213 -0.0504 0.0259 0.1516 0.1640 0.1729 0.2359 0.2464 0.3268 0.3599 0.4037 0.4887 0.5184 0.5310 0.6099 0.6327 0.6473 0.7780 0.8050 0.8342 1.5667 1.6007 2.2612 2.2778 2.9788 2.9988 3.6838 3.6864 4.5796 4.5816 5.1643 5.1687 10.7108 10.7127 11.2468 11.2527 11.4510 11.4548 13.4010 13.4240 k = 0.4345 0.4021-0.0000 ( 2574 PWs) bands (ev): -5.9952 -5.9946 -5.6796 -5.6785 -0.1204 -0.0435 0.0223 0.1552 0.1701 0.1786 0.2360 0.2500 0.3272 0.3590 0.4084 0.4880 0.5247 0.5336 0.6070 0.6295 0.6465 0.7768 0.8126 0.8371 1.5771 1.6132 2.2630 2.2810 2.9679 2.9901 3.6424 3.6444 4.5619 4.5641 5.0978 5.1021 10.8418 10.8431 11.2108 11.2157 11.5248 11.5308 13.4400 13.4620 k = 0.4286 0.4124-0.0000 ( 2574 PWs) bands (ev): -5.9855 -5.9848 -5.6809 -5.6798 -0.1193 -0.0376 0.0202 0.1581 0.1766 0.1842 0.2358 0.2536 0.3279 0.3579 0.4143 0.4874 0.5300 0.5362 0.6042 0.6280 0.6455 0.7753 0.8201 0.8400 1.5890 1.6269 2.2644 2.2837 2.9505 2.9746 3.6073 3.6089 4.5423 4.5446 5.0300 5.0341 10.9795 10.9800 11.1628 11.1674 11.6116 11.6192 13.4847 13.5053 k = 0.4226 0.4227-0.0000 ( 2570 PWs) bands (ev): -5.9751 -5.9743 -5.6825 -5.6813 -0.1179 -0.0334 0.0203 0.1607 0.1832 0.1898 0.2352 0.2571 0.3289 0.3571 0.4213 0.4867 0.5342 0.5389 0.6017 0.6287 0.6444 0.7739 0.8273 0.8429 1.6025 1.6419 2.2649 2.2855 2.9253 2.9508 3.5805 3.5820 4.5207 4.5231 4.9617 4.9655 11.1109 11.1155 11.1220 11.1226 11.7027 11.7115 13.5353 13.5540 k = 0.4167 0.4330-0.0000 ( 2566 PWs) bands (ev): -5.9640 -5.9632 -5.6844 -5.6831 -0.1163 -0.0314 0.0232 0.1630 0.1897 0.1952 0.2344 0.2604 0.3302 0.3568 0.4288 0.4859 0.5372 0.5416 0.5996 0.6315 0.6431 0.7726 0.8342 0.8458 1.6177 1.6582 2.2645 2.2863 2.8919 2.9182 3.5634 3.5652 4.4971 4.4996 4.8939 4.8972 11.0580 11.0626 11.2678 11.2696 11.7944 11.8045 13.5920 13.6084 k = 0.4107 0.4433-0.0000 ( 2562 PWs) bands (ev): -5.9524 -5.9516 -5.6868 -5.6854 -0.1145 -0.0318 0.0288 0.1652 0.1957 0.2003 0.2332 0.2632 0.3318 0.3572 0.4368 0.4850 0.5391 0.5442 0.5981 0.6364 0.6417 0.7713 0.8406 0.8488 1.6347 1.6759 2.2628 2.2857 2.8508 2.8774 3.5561 3.5586 4.4715 4.4740 4.8272 4.8300 11.0056 11.0102 11.4157 11.4190 11.8847 11.8961 13.6547 13.6684 k = 0.4048 0.4536-0.0000 ( 2558 PWs) bands (ev): -5.9403 -5.9394 -5.6896 -5.6881 -0.1125 -0.0339 0.0364 0.1672 0.2014 0.2050 0.2317 0.2654 0.3338 0.3585 0.4451 0.4837 0.5400 0.5468 0.5972 0.6403 0.6431 0.7702 0.8463 0.8519 1.6534 1.6951 2.2596 2.2834 2.8035 2.8297 3.5579 3.5616 4.4438 4.4465 4.7625 4.7646 10.9546 10.9592 11.5640 11.5691 11.9720 11.9846 13.7232 13.7340 k = 0.3988 0.4639-0.0000 ( 2558 PWs) bands (ev): -5.9278 -5.9268 -5.6929 -5.6914 -0.1105 -0.0370 0.0454 0.1692 0.2065 0.2092 0.2300 0.2669 0.3364 0.3605 0.4534 0.4819 0.5404 0.5492 0.5970 0.6388 0.6511 0.7693 0.8513 0.8549 1.6741 1.7158 2.2546 2.2792 2.7517 2.7770 3.5680 3.5729 4.4143 4.4170 4.7003 4.7017 10.9058 10.9102 11.7105 11.7179 12.0551 12.0690 13.7971 13.8045 k = 0.3929 0.4743-0.0000 ( 2554 PWs) bands (ev): -5.9148 -5.9137 -5.6967 -5.6952 -0.1082 -0.0408 0.0551 0.1712 0.2110 0.2128 0.2283 0.2675 0.3393 0.3635 0.4617 0.4797 0.5407 0.5514 0.5975 0.6375 0.6601 0.7686 0.8553 0.8579 1.6968 1.7382 2.2475 2.2728 2.6973 2.7214 3.5849 3.5913 4.3828 4.3859 4.6412 4.6418 10.8596 10.8639 11.8531 11.8630 12.1332 12.1481 13.8756 13.8792 k = 0.3869 0.4846-0.0000 ( 2560 PWs) bands (ev): -5.9015 -5.9004 -5.7012 -5.6996 -0.1059 -0.0449 0.0652 0.1731 0.2149 0.2155 0.2269 0.2671 0.3427 0.3672 0.4698 0.4768 0.5409 0.5533 0.5987 0.6363 0.6697 0.7680 0.8581 0.8609 1.7216 1.7624 2.2380 2.2639 2.6422 2.6648 3.6077 3.6156 4.3497 4.3533 4.5855 4.5855 10.8167 10.8207 11.9889 12.0017 12.2057 12.2214 13.9563 13.9576 k = 0.3810 0.4949-0.0000 ( 2560 PWs) bands (ev): -5.8880 -5.8867 -5.7064 -5.7048 -0.1034 -0.0491 0.0752 0.1749 0.2172 0.2183 0.2262 0.2659 0.3464 0.3718 0.4735 0.4776 0.5412 0.5549 0.6008 0.6353 0.6796 0.7678 0.8597 0.8637 1.7484 1.7883 2.2259 2.2523 2.5879 2.6087 3.6354 3.6447 4.3150 4.3195 4.5334 4.5337 10.7773 10.7810 12.1150 12.1313 12.2722 12.2883 14.0294 14.0419 k = 0.3750 0.5052-0.0000 ( 2560 PWs) bands (ev): -5.8742 -5.8729 -5.7123 -5.7106 -0.1009 -0.0534 0.0851 0.1767 0.2175 0.2210 0.2267 0.2638 0.3501 0.3771 0.4695 0.4851 0.5417 0.5559 0.6036 0.6344 0.6895 0.7678 0.8598 0.8663 1.7773 1.8161 2.2110 2.2377 2.5360 2.5547 3.6672 3.6778 4.2788 4.2844 4.4858 4.4862 10.7419 10.7452 12.2278 12.2484 12.3331 12.3485 14.0722 14.1005 k = 0.3690 0.5155-0.0000 ( 2568 PWs) bands (ev): -5.8603 -5.8589 -5.7189 -5.7173 -0.0983 -0.0577 0.0943 0.1784 0.2171 0.2233 0.2278 0.2610 0.3538 0.3830 0.4650 0.4921 0.5424 0.5563 0.6071 0.6338 0.6994 0.7680 0.8583 0.8685 1.8083 1.8457 2.1932 2.2200 2.4876 2.5041 3.7025 3.7145 4.2409 4.2482 4.4432 4.4435 10.7107 10.7136 12.3231 12.3501 12.3896 12.4019 14.1021 14.1263 k = 0.3631 0.5258-0.0000 ( 2566 PWs) bands (ev): -5.8464 -5.8449 -5.7264 -5.7247 -0.0955 -0.0618 0.1028 0.1800 0.2169 0.2251 0.2290 0.2575 0.3572 0.3896 0.4601 0.4986 0.5432 0.5561 0.6112 0.6333 0.7092 0.7686 0.8552 0.8702 1.8412 1.8772 2.1725 2.1992 2.4440 2.4580 3.7410 3.7542 4.2013 4.2106 4.4063 4.4065 10.6839 10.6865 12.3958 12.4334 12.4444 12.4490 14.1384 14.1605 k = 0.3571 0.5361-0.0000 ( 2566 PWs) bands (ev): -5.8324 -5.8309 -5.7348 -5.7331 -0.0926 -0.0658 0.1100 0.1815 0.2173 0.2265 0.2301 0.2534 0.3602 0.3966 0.4546 0.5046 0.5441 0.5551 0.6156 0.6329 0.7188 0.7691 0.8505 0.8713 1.8758 1.9102 2.1488 2.1752 2.4063 2.4175 3.7822 3.7965 4.1596 4.1709 4.3753 4.3759 10.6619 10.6639 12.4461 12.4862 12.4962 12.5003 14.1813 14.2009 k = 0.3512 0.5464-0.0000 ( 2566 PWs) bands (ev): -5.8186 -5.8170 -5.7442 -5.7424 -0.0897 -0.0697 0.1157 0.1827 0.2187 0.2274 0.2310 0.2489 0.3626 0.4040 0.4486 0.5100 0.5451 0.5536 0.6200 0.6324 0.7285 0.7693 0.8447 0.8717 1.9118 1.9447 2.1223 2.1482 2.3753 2.3837 3.8258 3.8412 4.1156 4.1290 4.3512 4.3521 10.6446 10.6462 12.4816 12.5194 12.5372 12.5449 14.2272 14.2431 k = 0.3452 0.5567-0.0000 ( 2550 PWs) bands (ev): -5.8050 -5.8032 -5.7544 -5.7527 -0.0866 -0.0734 0.1199 0.1837 0.2213 0.2281 0.2318 0.2441 0.3645 0.4117 0.4422 0.5145 0.5462 0.5517 0.6241 0.6318 0.7383 0.7684 0.8387 0.8717 1.9484 1.9800 2.0935 2.1184 2.3523 2.3577 3.8715 3.8880 4.0695 4.0845 4.3342 4.3351 10.6323 10.6333 12.5069 12.5454 12.5641 12.5717 14.2697 14.2809 k = 0.3393 0.5670-0.0000 ( 2554 PWs) bands (ev): -5.7917 -5.7897 -5.7657 -5.7641 -0.0835 -0.0769 0.1222 0.1844 0.2246 0.2283 0.2327 0.2392 0.3655 0.4196 0.4351 0.5177 0.5472 0.5497 0.6274 0.6309 0.7480 0.7649 0.8339 0.8711 1.9840 2.0153 2.0637 2.0862 2.3381 2.3407 3.9188 3.9365 4.0215 4.0376 4.3244 4.3250 10.6249 10.6255 12.5228 12.5643 12.5778 12.5824 14.3012 14.3068 k = 0.3333 0.5774-0.0000 ( 2562 PWs) bands (ev): -5.7806 -5.7770 -5.7761 -5.7761 -0.0803 -0.0803 0.1230 0.1846 0.2274 0.2274 0.2349 0.2349 0.3659 0.4274 0.4274 0.5190 0.5482 0.5482 0.6295 0.6295 0.7576 0.7576 0.8320 0.8708 2.0069 2.0438 2.0438 2.0580 2.3339 2.3339 3.9588 3.9806 3.9806 3.9946 4.3214 4.3214 10.6227 10.6227 12.5285 12.5740 12.5817 12.5817 14.3146 14.3146 k = 0.3333 0.5774-0.0000 ( 2562 PWs) bands (ev): -5.7806 -5.7770 -5.7761 -5.7761 -0.0803 -0.0803 0.1230 0.1846 0.2274 0.2274 0.2349 0.2349 0.3659 0.4274 0.4274 0.5190 0.5482 0.5482 0.6295 0.6295 0.7576 0.7576 0.8320 0.8708 2.0069 2.0438 2.0438 2.0580 2.3339 2.3339 3.9588 3.9806 3.9806 3.9946 4.3214 4.3214 10.6227 10.6227 12.5285 12.5740 12.5817 12.5817 14.3146 14.3146 k = 0.3274 0.5670-0.0000 ( 2554 PWs) bands (ev): -5.7921 -5.7901 -5.7654 -5.7637 -0.0834 -0.0770 0.1223 0.1843 0.2242 0.2282 0.2327 0.2396 0.3655 0.4193 0.4354 0.5175 0.5480 0.5491 0.6278 0.6303 0.7462 0.7667 0.8339 0.8715 1.9846 2.0134 2.0659 2.0850 2.3387 2.3408 3.9165 3.9358 4.0221 4.0401 4.3241 4.3250 10.6250 10.6255 12.5224 12.5621 12.5797 12.5847 14.3016 14.3059 k = 0.3214 0.5567-0.0000 ( 2556 PWs) bands (ev): -5.8066 -5.8047 -5.7533 -5.7514 -0.0864 -0.0736 0.1205 0.1835 0.2190 0.2278 0.2322 0.2458 0.3644 0.4105 0.4432 0.5130 0.5491 0.5499 0.6257 0.6295 0.7312 0.7741 0.8393 0.8744 1.9495 1.9758 2.0972 2.1153 2.3557 2.3593 3.8634 3.8829 4.0744 4.0934 4.3327 4.3346 10.6323 10.6333 12.5044 12.5379 12.5741 12.5844 14.2698 14.2759 k = 0.3155 0.5464-0.0000 ( 2560 PWs) bands (ev): -5.8224 -5.8205 -5.7416 -5.7396 -0.0892 -0.0702 0.1177 0.1819 0.2132 0.2267 0.2323 0.2527 0.3623 0.4013 0.4507 0.5058 0.5506 0.5511 0.6230 0.6271 0.7141 0.7790 0.8473 0.8807 1.9121 1.9370 2.1278 2.1433 2.3847 2.3891 3.8088 3.8286 4.1285 4.1482 4.3468 4.3498 10.6447 10.6462 12.4766 12.5060 12.5649 12.5782 14.2231 14.2286 k = 0.3095 0.5361-0.0000 ( 2558 PWs) bands (ev): -5.8393 -5.8375 -5.7305 -5.7284 -0.0917 -0.0668 0.1142 0.1796 0.2071 0.2251 0.2326 0.2596 0.3591 0.3922 0.4580 0.4963 0.5511 0.5534 0.6201 0.6231 0.6960 0.7808 0.8575 0.8911 1.8739 1.8977 2.1575 2.1703 2.4242 2.4292 3.7532 3.7732 4.1839 4.2042 4.3661 4.3703 10.6621 10.6641 12.4415 12.4681 12.5514 12.5664 14.1648 14.1677 k = 0.3036 0.5258-0.0000 ( 2560 PWs) bands (ev): -5.8575 -5.8557 -5.7201 -5.7179 -0.0941 -0.0633 0.1101 0.1763 0.2010 0.2231 0.2330 0.2665 0.3541 0.3837 0.4650 0.4848 0.5515 0.5555 0.6169 0.6179 0.6780 0.7799 0.8692 0.9053 1.8358 1.8585 2.1873 2.1976 2.4722 2.4777 3.6970 3.7171 4.2405 4.2612 4.3901 4.3955 10.6844 10.6868 12.4010 12.4255 12.5334 12.5492 14.0954 14.0966 k = 0.2976 0.5155-0.0000 ( 2562 PWs) bands (ev): -5.8768 -5.8751 -5.7104 -5.7081 -0.0962 -0.0598 0.1055 0.1719 0.1951 0.2206 0.2335 0.2730 0.3469 0.3765 0.4706 0.4725 0.5518 0.5570 0.6115 0.6135 0.6608 0.7769 0.8822 0.9224 1.7982 1.8200 2.2186 2.2268 2.5269 2.5331 3.6405 3.6605 4.2981 4.3191 4.4184 4.4253 10.7116 10.7144 12.3563 12.3793 12.5108 12.5269 14.0134 14.0195 k = 0.2917 0.5052-0.0000 ( 2562 PWs) bands (ev): -5.8973 -5.8956 -5.7015 -5.6991 -0.0982 -0.0564 0.1004 0.1663 0.1894 0.2178 0.2340 0.2790 0.3372 0.3710 0.4565 0.4779 0.5519 0.5576 0.6045 0.6102 0.6451 0.7727 0.8960 0.9415 1.7617 1.7826 2.2522 2.2588 2.5870 2.5939 3.5839 3.6037 4.3567 4.3777 4.4509 4.4592 10.7434 10.7467 12.3085 12.3304 12.4838 12.5001 13.9233 13.9342 k = 0.2857 0.4949-0.0000 ( 2568 PWs) bands (ev): -5.9189 -5.9173 -5.6934 -5.6910 -0.1000 -0.0530 0.0949 0.1594 0.1839 0.2144 0.2344 0.2840 0.3259 0.3668 0.4408 0.4836 0.5518 0.5570 0.5970 0.6073 0.6311 0.7677 0.9103 0.9617 1.7270 1.7469 2.2887 2.2940 2.6514 2.6591 3.5277 3.5472 4.4161 4.4367 4.4870 4.4971 10.7799 10.7835 12.2585 12.2794 12.4529 12.4691 13.8267 13.8421 k = 0.2798 0.4846-0.0000 ( 2564 PWs) bands (ev): -5.9417 -5.9401 -5.6863 -5.6838 -0.1016 -0.0497 0.0890 0.1513 0.1786 0.2106 0.2348 0.2879 0.3137 0.3632 0.4248 0.4890 0.5516 0.5549 0.5894 0.6050 0.6189 0.7624 0.9245 0.9820 1.6945 1.7136 2.3284 2.3329 2.7194 2.7280 3.4721 3.4911 4.4762 4.4957 4.5265 4.5390 10.8209 10.8249 12.2067 12.2268 12.4185 12.4344 13.7255 13.7445 k = 0.2738 0.4743-0.0000 ( 2572 PWs) bands (ev): -5.9656 -5.9640 -5.6801 -5.6775 -0.1031 -0.0465 0.0826 0.1421 0.1734 0.2064 0.2349 0.2900 0.3013 0.3600 0.4096 0.4938 0.5513 0.5513 0.5818 0.6032 0.6086 0.7570 0.9383 1.0019 1.6648 1.6832 2.3715 2.3753 2.7905 2.8001 3.4175 3.4360 4.5368 4.5537 4.5691 4.5855 10.8663 10.8705 12.1537 12.1732 12.3808 12.3965 13.6210 13.6429 k = 0.2679 0.4639-0.0000 ( 2574 PWs) bands (ev): -5.9905 -5.9890 -5.6748 -5.6722 -0.1044 -0.0434 0.0759 0.1317 0.1683 0.2016 0.2346 0.2893 0.2897 0.3570 0.3963 0.4983 0.5462 0.5507 0.5746 0.5988 0.6032 0.7515 0.9509 1.0203 1.6385 1.6563 2.4180 2.4214 2.8644 2.8749 3.3644 3.3821 4.5976 4.6094 4.6148 4.6374 10.9158 10.9203 12.1000 12.1189 12.3405 12.3558 13.5144 13.5388 k = 0.2619 0.4536-0.0000 ( 2574 PWs) bands (ev): -6.0165 -6.0150 -5.6706 -5.6679 -0.1055 -0.0405 0.0687 0.1205 0.1631 0.1962 0.2337 0.2783 0.2865 0.3542 0.3860 0.5021 0.5402 0.5498 0.5679 0.5910 0.6029 0.7461 0.9619 1.0367 1.6159 1.6336 2.4679 2.4711 2.9408 2.9520 3.3132 3.3300 4.6571 4.6628 4.6649 4.6944 10.9693 10.9740 12.0457 12.0642 12.2978 12.3129 13.4069 13.4331 k = 0.2560 0.4433-0.0000 ( 2578 PWs) bands (ev): -6.0434 -6.0420 -5.6674 -5.6646 -0.1065 -0.0379 0.0610 0.1084 0.1579 0.1904 0.2317 0.2688 0.2803 0.3515 0.3792 0.5052 0.5337 0.5487 0.5619 0.5838 0.6034 0.7407 0.9707 1.0501 1.5975 1.6156 2.5212 2.5243 3.0192 3.0313 3.2644 3.2801 4.7104 4.7159 4.7235 4.7543 11.0266 11.0316 11.9912 12.0093 12.2533 12.2681 13.2991 13.3269 k = 0.2500 0.4330-0.0000 ( 2574 PWs) bands (ev): -6.0712 -6.0699 -5.6652 -5.6624 -0.1073 -0.0355 0.0529 0.0957 0.1528 0.1840 0.2281 0.2614 0.2718 0.3489 0.3755 0.5072 0.5276 0.5469 0.5570 0.5770 0.6042 0.7354 0.9770 1.0601 1.5833 1.6026 2.5778 2.5808 3.0995 3.1124 3.2186 3.2331 4.7630 4.7696 4.7851 4.8155 11.0876 11.0927 11.9366 11.9544 12.2073 12.2218 13.1919 13.2209 k = 0.2440 0.4227-0.0000 ( 2578 PWs) bands (ev): -6.0999 -6.0986 -5.6641 -5.6612 -0.1081 -0.0334 0.0443 0.0826 0.1475 0.1770 0.2228 0.2563 0.2618 0.3463 0.3741 0.5067 0.5233 0.5442 0.5532 0.5707 0.6052 0.7302 0.9802 1.0661 1.5734 1.5946 2.6375 2.6407 3.1746 3.1783 3.1927 3.1968 4.8170 4.8246 4.8472 4.8773 11.1519 11.1571 11.8821 11.8995 12.1601 12.1744 13.0857 13.1156 k = 0.2381 0.4124-0.0000 ( 2576 PWs) bands (ev): -6.1294 -6.1282 -5.6641 -5.6611 -0.1087 -0.0316 0.0353 0.0692 0.1422 0.1695 0.2162 0.2515 0.2531 0.3439 0.3741 0.5029 0.5220 0.5407 0.5508 0.5648 0.6064 0.7251 0.9806 1.0680 1.5674 1.5913 2.7004 2.7038 3.1375 3.1489 3.2660 3.2800 4.8724 4.8807 4.9094 4.9394 11.2192 11.2246 11.8277 11.8448 12.1122 12.1263 12.9811 13.0117 k = 0.2321 0.4021-0.0000 ( 2570 PWs) bands (ev): -6.1596 -6.1584 -5.6651 -5.6620 -0.1092 -0.0302 0.0260 0.0560 0.1369 0.1618 0.2090 0.2415 0.2511 0.3416 0.3748 0.4969 0.5224 0.5370 0.5490 0.5593 0.6077 0.7200 0.9780 1.0661 1.5645 1.5919 2.7663 2.7699 3.1044 3.1141 3.3508 3.3654 4.9292 4.9380 4.9715 5.0015 11.2891 11.2946 11.7735 11.7903 12.0640 12.0780 12.8786 12.9098 k = 0.2262 0.3918-0.0000 ( 2574 PWs) bands (ev): -6.1904 -6.1893 -5.6671 -5.6640 -0.1097 -0.0292 0.0165 0.0429 0.1315 0.1537 0.2016 0.2321 0.2496 0.3395 0.3756 0.4902 0.5231 0.5333 0.5475 0.5542 0.6090 0.7151 0.9730 1.0610 1.5639 1.5951 2.8351 2.8391 3.0769 3.0848 3.4368 3.4520 4.9870 4.9962 5.0334 5.0634 11.3610 11.3667 11.7193 11.7357 12.0160 12.0299 12.7787 12.8102 k = 0.2202 0.3815-0.0000 ( 2574 PWs) bands (ev): -6.2217 -6.2207 -5.6701 -5.6670 -0.1101 -0.0288 0.0068 0.0303 0.1261 0.1455 0.1943 0.2233 0.2484 0.3375 0.3761 0.4837 0.5234 0.5300 0.5461 0.5499 0.6102 0.7102 0.9660 1.0532 1.5644 1.5998 2.9063 2.9112 3.0563 3.0618 3.5237 3.5394 5.0457 5.0552 5.0951 5.1251 11.4340 11.4397 11.6651 11.6811 11.9691 11.9830 12.6818 12.7135 k = 0.2143 0.3712-0.0000 ( 2578 PWs) bands (ev): -6.2536 -6.2526 -5.6741 -5.6709 -0.1105 -0.0288 -0.0028 0.0184 0.1205 0.1373 0.1873 0.2153 0.2472 0.3357 0.3760 0.4777 0.5228 0.5269 0.5448 0.5465 0.6115 0.7055 0.9575 1.0435 1.5648 1.6044 2.9782 2.9861 3.0449 3.0460 3.6114 3.6275 5.1051 5.1149 5.1563 5.1864 11.5062 11.5115 11.6109 11.6261 11.9250 11.9390 12.5886 12.6203 k = 0.2083 0.3608-0.0000 ( 2582 PWs) bands (ev): -6.2858 -6.2848 -5.6790 -5.6758 -0.1108 -0.0296 -0.0123 0.0072 0.1148 0.1291 0.1808 0.2080 0.2458 0.3342 0.3750 0.4724 0.5211 0.5242 0.5435 0.5442 0.6126 0.7008 0.9479 1.0325 1.5642 1.6077 3.0250 3.0379 3.0640 3.0693 3.6996 3.7162 5.1651 5.1749 5.2170 5.2471 11.5515 11.5701 11.5737 11.5829 11.8880 11.9017 12.4995 12.5310 k = 0.2024 0.3505-0.0000 ( 2588 PWs) bands (ev): -6.3183 -6.3174 -5.6848 -5.6817 -0.1111 -0.0312 -0.0216 -0.0027 0.1090 0.1211 0.1746 0.2013 0.2443 0.3330 0.3730 0.4680 0.5184 0.5218 0.5422 0.5429 0.6137 0.6963 0.9378 1.0207 1.5614 1.6084 3.0326 3.0387 3.1439 3.1442 3.7882 3.8051 5.2254 5.2352 5.2771 5.3073 11.4979 11.5136 11.6255 11.6309 11.8689 11.8812 12.4152 12.4463 k = 0.1964 0.3402-0.0000 ( 2586 PWs) bands (ev): -6.3509 -6.3501 -5.6915 -5.6883 -0.1114 -0.0340 -0.0305 -0.0112 0.1031 0.1132 0.1689 0.1950 0.2426 0.3321 0.3698 0.4646 0.5149 0.5197 0.5410 0.5424 0.6146 0.6919 0.9276 1.0088 1.5558 1.6058 3.0444 3.0485 3.2256 3.2272 3.8769 3.8941 5.2858 5.2955 5.3365 5.3668 11.4406 11.4553 11.6450 11.6460 11.8863 11.8944 12.3363 12.3668 k = 0.1905 0.3299-0.0000 ( 2586 PWs) bands (ev): -6.3837 -6.3829 -5.6990 -5.6958 -0.1117 -0.0389 -0.0382 -0.0178 0.0970 0.1055 0.1636 0.1893 0.2406 0.3315 0.3656 0.4621 0.5112 0.5179 0.5399 0.5423 0.6155 0.6876 0.9175 0.9969 1.5468 1.5992 3.0646 3.0676 3.3105 3.3126 3.9657 3.9830 5.3461 5.3557 5.3951 5.4255 11.3814 11.3951 11.6250 11.6282 11.9408 11.9448 12.2635 12.2931 k = 0.1845 0.3196-0.0000 ( 2585 PWs) bands (ev): -6.4165 -6.4158 -5.7072 -5.7040 -0.1121 -0.0468 -0.0438 -0.0227 0.0908 0.0980 0.1587 0.1839 0.2384 0.3313 0.3603 0.4604 0.5074 0.5163 0.5388 0.5424 0.6162 0.6834 0.9078 0.9853 1.5342 1.5883 3.0935 3.0959 3.3980 3.4004 4.0542 4.0717 5.4062 5.4156 5.4529 5.4833 11.3198 11.3324 11.5851 11.5907 12.0143 12.0159 12.1975 12.2258 k = 0.1786 0.3093-0.0000 ( 2581 PWs) bands (ev): -6.4492 -6.4486 -5.7161 -5.7129 -0.1125 -0.0541 -0.0500 -0.0265 0.0845 0.0906 0.1542 0.1789 0.2359 0.3314 0.3542 0.4593 0.5038 0.5149 0.5379 0.5425 0.6168 0.6793 0.8986 0.9742 1.5179 1.5733 3.1310 3.1332 3.4878 3.4904 4.1423 4.1600 5.4659 5.4750 5.5097 5.5401 11.2556 11.2669 11.5369 11.5437 12.0948 12.0959 12.1403 12.1655 k = 0.1726 0.2990-0.0000 ( 2585 PWs) bands (ev): -6.4818 -6.4812 -5.7256 -5.7224 -0.1130 -0.0608 -0.0563 -0.0299 0.0781 0.0833 0.1500 0.1741 0.2333 0.3319 0.3474 0.4587 0.5004 0.5137 0.5370 0.5426 0.6172 0.6754 0.8902 0.9638 1.4982 1.5543 3.1768 3.1791 3.5798 3.5826 4.2299 4.2477 5.5250 5.5336 5.5655 5.5959 11.1884 11.1982 11.4843 11.4916 12.0852 12.1121 12.1813 12.1830 k = 0.1667 0.2887-0.0000 ( 2587 PWs) bands (ev): -6.5141 -6.5135 -5.7357 -5.7325 -0.1136 -0.0668 -0.0623 -0.0331 0.0716 0.0762 0.1461 0.1697 0.2304 0.3327 0.3401 0.4582 0.4976 0.5127 0.5362 0.5427 0.6174 0.6716 0.8825 0.9541 1.4754 1.5317 3.2304 3.2330 3.6738 3.6767 4.3167 4.3346 5.5832 5.5914 5.6203 5.6507 11.1180 11.1263 11.4287 11.4363 12.0419 12.0667 12.2676 12.2687 k = 0.1607 0.2784-0.0000 ( 2587 PWs) bands (ev): -6.5461 -6.5455 -5.7462 -5.7431 -0.1143 -0.0722 -0.0678 -0.0364 0.0652 0.0692 0.1425 0.1655 0.2273 0.3325 0.3339 0.4577 0.4954 0.5118 0.5356 0.5426 0.6176 0.6679 0.8756 0.9451 1.4498 1.5060 3.2913 3.2943 3.7695 3.7726 4.4027 4.4207 5.6404 5.6482 5.6739 5.7042 11.0443 11.0511 11.3706 11.3784 12.0060 12.0290 12.3538 12.3549 k = 0.1548 0.2681-0.0000 ( 2599 PWs) bands (ev): -6.5776 -6.5771 -5.7571 -5.7540 -0.1151 -0.0771 -0.0729 -0.0397 0.0587 0.0623 0.1390 0.1615 0.2241 0.3246 0.3354 0.4570 0.4939 0.5110 0.5350 0.5425 0.6176 0.6644 0.8695 0.9369 1.4220 1.4777 3.3588 3.3623 3.8669 3.8701 4.4878 4.5058 5.6964 5.7037 5.7264 5.7566 10.9675 10.9728 11.3103 11.3181 11.9778 11.9989 12.4387 12.4400 k = 0.1488 0.2577-0.0000 ( 2599 PWs) bands (ev): -6.6087 -6.6082 -5.7683 -5.7653 -0.1159 -0.0813 -0.0775 -0.0432 0.0524 0.0556 0.1358 0.1577 0.2209 0.3167 0.3373 0.4561 0.4932 0.5104 0.5346 0.5423 0.6175 0.6612 0.8642 0.9294 1.3923 1.4473 3.4322 3.4364 3.9656 3.9690 4.5718 4.5897 5.7509 5.7577 5.7777 5.8077 10.8876 10.8916 11.2478 11.2555 11.9569 11.9764 12.5213 12.5228 k = 0.1429 0.2474-0.0000 ( 2599 PWs) bands (ev): -6.6391 -6.6387 -5.7798 -5.7769 -0.1169 -0.0850 -0.0815 -0.0467 0.0461 0.0491 0.1327 0.1540 0.2177 0.3089 0.3395 0.4549 0.4932 0.5100 0.5342 0.5421 0.6174 0.6581 0.8596 0.9227 1.3613 1.4153 3.5111 3.5158 4.0654 4.0689 4.6547 4.6726 5.8037 5.8102 5.8280 5.8576 10.8050 10.8077 11.1830 11.1904 11.9433 11.9611 12.6002 12.6021 k = 0.1369 0.2371-0.0000 ( 2603 PWs) bands (ev): -6.6689 -6.6686 -5.7915 -5.7887 -0.1179 -0.0881 -0.0851 -0.0504 0.0400 0.0427 0.1298 0.1505 0.2144 0.3011 0.3419 0.4536 0.4938 0.5096 0.5339 0.5418 0.6172 0.6553 0.8557 0.9166 1.3293 1.3821 3.5948 3.6000 4.1660 4.1695 4.7366 4.7544 5.8546 5.8609 5.8772 5.9061 10.7198 10.7213 11.1158 11.1228 11.9366 11.9528 12.6745 12.6767 k = 0.1310 0.2268-0.0000 ( 2607 PWs) bands (ev): -6.6980 -6.6977 -5.8033 -5.8005 -0.1190 -0.0909 -0.0883 -0.0542 0.0340 0.0366 0.1270 0.1472 0.2112 0.2934 0.3447 0.4522 0.4949 0.5093 0.5337 0.5413 0.6171 0.6526 0.8524 0.9112 1.2966 1.3481 3.6827 3.6885 4.2668 4.2704 4.8175 4.8351 5.9033 5.9098 5.9253 5.9532 10.6322 10.6329 11.0460 11.0527 11.9365 11.9511 12.7427 12.7452 k = 0.1250 0.2165-0.0000 ( 2613 PWs) bands (ev): -6.7263 -6.7260 -5.8152 -5.8124 -0.1201 -0.0932 -0.0912 -0.0580 0.0282 0.0306 0.1243 0.1439 0.2081 0.2859 0.3479 0.4508 0.4964 0.5092 0.5335 0.5409 0.6169 0.6503 0.8496 0.9064 1.2637 1.3136 3.7744 3.7806 4.3673 4.3710 4.8976 4.9150 5.9497 5.9566 5.9723 5.9989 10.5425 10.5427 10.9735 10.9798 11.9427 11.9558 12.8036 12.8064 k = 0.1190 0.2062-0.0000 ( 2617 PWs) bands (ev): -6.7537 -6.7534 -5.8270 -5.8243 -0.1213 -0.0952 -0.0937 -0.0619 0.0226 0.0249 0.1216 0.1407 0.2051 0.2786 0.3513 0.4496 0.4982 0.5092 0.5333 0.5404 0.6168 0.6482 0.8472 0.9021 1.2308 1.2790 3.8693 3.8759 4.4670 4.4708 4.9772 4.9944 5.9939 6.0013 6.0180 6.0430 10.4505 10.4513 10.8984 10.9041 11.9548 11.9665 12.8559 12.8589 k = 0.1131 0.1959-0.0000 ( 2617 PWs) bands (ev): -6.7801 -6.7799 -5.8386 -5.8361 -0.1223 -0.0970 -0.0959 -0.0657 0.0173 0.0193 0.1191 0.1377 0.2023 0.2716 0.3550 0.4485 0.5003 0.5093 0.5331 0.5398 0.6168 0.6465 0.8453 0.8984 1.1981 1.2444 3.9669 3.9739 4.5651 4.5688 5.0567 5.0736 6.0358 6.0438 6.0622 6.0856 10.3570 10.3583 10.8206 10.8257 11.9724 11.9828 12.8984 12.9015 k = 0.1071 0.1856-0.0000 ( 2611 PWs) bands (ev): -6.8056 -6.8054 -5.8501 -5.8477 -0.1234 -0.0985 -0.0978 -0.0696 0.0122 0.0141 0.1168 0.1348 0.1996 0.2648 0.3590 0.4478 0.5025 0.5096 0.5329 0.5393 0.6170 0.6450 0.8436 0.8951 1.1659 1.2101 4.0667 4.0739 4.6607 4.6643 5.1368 5.1532 6.0757 6.0842 6.1046 6.1264 10.2622 10.2639 10.7400 10.7446 11.9954 12.0044 12.9301 12.9332 k = 0.1012 0.1753-0.0000 ( 2611 PWs) bands (ev): -6.8300 -6.8298 -5.8614 -5.8591 -0.1244 -0.0998 -0.0996 -0.0735 0.0073 0.0090 0.1145 0.1319 0.1972 0.2583 0.3632 0.4474 0.5049 0.5099 0.5327 0.5387 0.6173 0.6439 0.8421 0.8922 1.1344 1.1762 4.1681 4.1756 4.7528 4.7562 5.2181 5.2339 6.1134 6.1223 6.1451 6.1653 10.1664 10.1683 10.6570 10.6609 12.0231 12.0309 12.9503 12.9533 k = 0.0952 0.1650-0.0000 ( 2607 PWs) bands (ev): -6.8533 -6.8531 -5.8724 -5.8701 -0.1253 -0.1011 -0.1010 -0.0773 0.0028 0.0043 0.1124 0.1292 0.1950 0.2521 0.3678 0.4472 0.5072 0.5104 0.5325 0.5381 0.6178 0.6432 0.8407 0.8897 1.1039 1.1430 4.2708 4.2783 4.8402 4.8433 5.3012 5.3163 6.1492 6.1583 6.1835 6.2023 10.0697 10.0718 10.5716 10.5749 12.0554 12.0618 12.9590 12.9617 k = 0.0893 0.1546-0.0000 ( 2615 PWs) bands (ev): -6.8754 -6.8753 -5.8830 -5.8809 -0.1261 -0.1026 -0.1022 -0.0812 -0.0016 -0.0003 0.1104 0.1265 0.1930 0.2462 0.3725 0.4474 0.5096 0.5108 0.5321 0.5375 0.6186 0.6428 0.8393 0.8875 1.0744 1.1105 4.3740 4.3816 4.9221 4.9247 5.3868 5.4010 6.1828 6.1920 6.2197 6.2371 9.9724 9.9745 10.4843 10.4869 12.0916 12.0967 12.9568 12.9590 k = 0.0833 0.1443-0.0000 ( 2615 PWs) bands (ev): -6.8964 -6.8962 -5.8932 -5.8912 -0.1269 -0.1039 -0.1033 -0.0849 -0.0057 -0.0045 0.1086 0.1240 0.1912 0.2406 0.3775 0.4478 0.5114 0.5119 0.5318 0.5368 0.6197 0.6427 0.8378 0.8856 1.0462 1.0788 4.4773 4.4848 4.9975 4.9996 5.4751 5.4883 6.2144 6.2236 6.2536 6.2698 9.8747 9.8769 10.3954 10.3973 12.1314 12.1351 12.9448 12.9464 k = 0.0774 0.1340-0.0000 ( 2615 PWs) bands (ev): -6.9160 -6.9159 -5.9029 -5.9010 -0.1275 -0.1051 -0.1043 -0.0885 -0.0095 -0.0085 0.1070 0.1216 0.1897 0.2353 0.3828 0.4486 0.5121 0.5142 0.5313 0.5361 0.6211 0.6431 0.8360 0.8839 1.0195 1.0481 4.5799 4.5873 5.0662 5.0676 5.5661 5.5783 6.2439 6.2530 6.2852 6.3002 9.7771 9.7792 10.3056 10.3069 12.1741 12.1764 12.9248 12.9259 k = 0.0714 0.1237-0.0000 ( 2615 PWs) bands (ev): -6.9344 -6.9343 -5.9121 -5.9104 -0.1281 -0.1063 -0.1052 -0.0921 -0.0130 -0.0122 0.1055 0.1193 0.1885 0.2303 0.3882 0.4495 0.5128 0.5162 0.5308 0.5354 0.6231 0.6439 0.8339 0.8825 0.9946 1.0185 4.6811 4.6883 5.1279 5.1287 5.6593 5.6704 6.2714 6.2802 6.3143 6.3282 9.6799 9.6819 10.2155 10.2162 12.2191 12.2200 12.8989 12.8994 k = 0.0655 0.1134-0.0000 ( 2615 PWs) bands (ev): -6.9515 -6.9514 -5.9208 -5.9191 -0.1285 -0.1074 -0.1061 -0.0955 -0.0163 -0.0156 0.1043 0.1171 0.1875 0.2256 0.3938 0.4506 0.5136 0.5181 0.5302 0.5347 0.6255 0.6450 0.8310 0.8812 0.9717 0.9899 4.7802 4.7872 5.1828 5.1831 5.7538 5.7639 6.2967 6.3052 6.3411 6.3538 9.5836 9.5855 10.1260 10.1262 12.2652 12.2657 12.8691 12.8691 k = 0.0595 0.1031-0.0000 ( 2615 PWs) bands (ev): -6.9672 -6.9671 -5.9288 -5.9273 -0.1288 -0.1085 -0.1070 -0.0987 -0.0193 -0.0187 0.1032 0.1151 0.1867 0.2212 0.3996 0.4518 0.5144 0.5198 0.5295 0.5339 0.6285 0.6465 0.8273 0.8800 0.9512 0.9626 4.8764 4.8830 5.2312 5.2313 5.8484 5.8576 6.3199 6.3281 6.3653 6.3770 9.4890 9.4907 10.0377 10.0380 12.3111 12.3131 12.8371 12.8376 k = 0.0536 0.0928-0.0000 ( 2607 PWs) bands (ev): -6.9815 -6.9814 -5.9362 -5.9348 -0.1290 -0.1095 -0.1078 -0.1017 -0.0220 -0.0216 0.1023 0.1132 0.1863 0.2171 0.4055 0.4530 0.5153 0.5213 0.5289 0.5332 0.6322 0.6485 0.8224 0.8788 0.9335 0.9367 4.9686 4.9748 5.2734 5.2739 5.9418 5.9503 6.3409 6.3489 6.3871 6.3977 9.3969 9.3984 9.9520 9.9526 12.3569 12.3603 12.8050 12.8059 k = 0.0476 0.0825-0.0000 ( 2603 PWs) bands (ev): -6.9943 -6.9943 -5.9429 -5.9416 -0.1291 -0.1106 -0.1086 -0.1045 -0.0244 -0.0241 0.1016 0.1115 0.1860 0.2133 0.4114 0.4542 0.5162 0.5224 0.5282 0.5323 0.6365 0.6508 0.8161 0.8774 0.9125 0.9187 5.0558 5.0616 5.3103 5.3110 6.0325 6.0404 6.3599 6.3676 6.4065 6.4160 9.3081 9.3094 9.8701 9.8710 12.4015 12.4062 12.7742 12.7756 k = 0.0417 0.0722-0.0000 ( 2603 PWs) bands (ev): -7.0057 -7.0057 -5.9488 -5.9478 -0.1290 -0.1119 -0.1093 -0.1068 -0.0265 -0.0263 0.1011 0.1098 0.1860 0.2098 0.4173 0.4553 0.5171 0.5233 0.5275 0.5314 0.6414 0.6535 0.8085 0.8742 0.8916 0.9070 5.1370 5.1422 5.3421 5.3430 6.1190 6.1264 6.3768 6.3843 6.4234 6.4318 9.2239 9.2250 9.7934 9.7945 12.4437 12.4497 12.7462 12.7479 k = 0.0357 0.0619-0.0000 ( 2603 PWs) bands (ev): -7.0156 -7.0156 -5.9541 -5.9531 -0.1288 -0.1134 -0.1099 -0.1086 -0.0284 -0.0283 0.1008 0.1084 0.1862 0.2065 0.4231 0.4560 0.5180 0.5239 0.5268 0.5304 0.6469 0.6566 0.7999 0.8616 0.8817 0.8983 5.2108 5.2155 5.3693 5.3703 6.1992 6.2064 6.3917 6.3992 6.4379 6.4451 9.1456 9.1465 9.7231 9.7244 12.4823 12.4892 12.7219 12.7239 k = 0.0298 0.0515-0.0000 ( 2597 PWs) bands (ev): -7.0241 -7.0240 -5.9585 -5.9577 -0.1284 -0.1152 -0.1105 -0.1099 -0.0300 -0.0299 0.1007 0.1070 0.1867 0.2035 0.4287 0.4565 0.5190 0.5242 0.5262 0.5294 0.6529 0.6599 0.7911 0.8430 0.8796 0.8919 5.2759 5.2799 5.3923 5.3932 6.2710 6.2783 6.4049 6.4127 6.4502 6.4561 9.0749 9.0756 9.6608 9.6620 12.5157 12.5231 12.7027 12.7048 k = 0.0238 0.0412-0.0000 ( 2595 PWs) bands (ev): -7.0310 -7.0310 -5.9622 -5.9615 -0.1279 -0.1171 -0.1110 -0.1107 -0.0313 -0.0312 0.1007 0.1058 0.1874 0.2008 0.4340 0.4565 0.5200 0.5244 0.5256 0.5283 0.6589 0.6635 0.7829 0.8248 0.8788 0.8874 5.3308 5.3342 5.4114 5.4123 6.3314 6.3391 6.4174 6.4258 6.4603 6.4648 9.0134 9.0139 9.6075 9.6087 12.5422 12.5492 12.6898 12.6917 k = 0.0179 0.0309-0.0000 ( 2599 PWs) bands (ev): -7.0364 -7.0364 -5.9650 -5.9645 -0.1272 -0.1190 -0.1114 -0.1113 -0.0323 -0.0323 0.1008 0.1047 0.1882 0.1983 0.4389 0.4560 0.5209 0.5244 0.5251 0.5272 0.6645 0.6670 0.7763 0.8084 0.8786 0.8842 5.3739 5.3765 5.4275 5.4282 6.3762 6.3838 6.4320 6.4406 6.4685 6.4714 8.9630 8.9634 9.5647 9.5657 12.5604 12.5662 12.6839 12.6852 k = 0.0119 0.0206-0.0000 ( 2607 PWs) bands (ev): -7.0403 -7.0402 -5.9670 -5.9667 -0.1263 -0.1209 -0.1117 -0.1117 -0.0331 -0.0331 0.1011 0.1037 0.1893 0.1960 0.4434 0.4548 0.5219 0.5244 0.5248 0.5261 0.6693 0.6701 0.7723 0.7943 0.8786 0.8820 5.4034 5.4050 5.4414 5.4418 6.4020 6.4070 6.4519 6.4584 6.4753 6.4765 8.9254 8.9257 9.5334 9.5341 12.5707 12.5746 12.6838 12.6843 k = 0.0060 0.0103-0.0000 ( 2603 PWs) bands (ev): -7.0426 -7.0426 -5.9682 -5.9680 -0.1252 -0.1225 -0.1119 -0.1119 -0.0335 -0.0335 0.1016 0.1029 0.1907 0.1940 0.4472 0.4530 0.5229 0.5244 0.5245 0.5250 0.6723 0.6725 0.7718 0.7831 0.8789 0.8805 5.4191 5.4198 5.4522 5.4523 6.4134 6.4155 6.4677 6.4711 6.4820 6.4820 8.9023 8.9024 9.5143 9.5146 12.5755 12.5774 12.6858 12.6859 k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -7.0433 -7.0433 -5.9685 -5.9685 -0.1239 -0.1239 -0.1119 -0.1119 -0.0336 -0.0336 0.1022 0.1022 0.1923 0.1923 0.4505 0.4505 0.5239 0.5239 0.5245 0.5245 0.6733 0.6733 0.7754 0.7754 0.8795 0.8795 5.4240 5.4240 5.4565 5.4565 6.4171 6.4171 6.4730 6.4730 6.4859 6.4859 8.8944 8.8944 9.5080 9.5080 12.5773 12.5773 12.6868 12.6868 k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -7.0433 -7.0433 -5.9685 -5.9685 -0.1239 -0.1239 -0.1119 -0.1119 -0.0336 -0.0336 0.1022 0.1022 0.1923 0.1923 0.4505 0.4505 0.5239 0.5239 0.5245 0.5245 0.6733 0.6733 0.7754 0.7754 0.8795 0.8795 5.4240 5.4240 5.4565 5.4565 6.4171 6.4171 6.4730 6.4730 6.4859 6.4859 8.8944 8.8944 9.5080 9.5080 12.5773 12.5773 12.6868 12.6868 k = 0.0000 0.0000 0.0120 ( 2593 PWs) bands (ev): -7.0425 -7.0425 -5.9697 -5.9697 -0.1239 -0.1239 -0.1119 -0.1119 -0.0337 -0.0337 0.1022 0.1022 0.1919 0.1919 0.4481 0.4481 0.5240 0.5240 0.5247 0.5247 0.6733 0.6733 0.7512 0.7512 0.9098 0.9098 5.4248 5.4248 5.4574 5.4574 6.4111 6.4111 6.4685 6.4685 6.4849 6.4849 8.9030 8.9030 9.5090 9.5090 12.5778 12.5778 12.6873 12.6873 k = 0.0000 0.0000 0.0239 ( 2605 PWs) bands (ev): -7.0401 -7.0401 -5.9733 -5.9733 -0.1241 -0.1241 -0.1118 -0.1118 -0.0341 -0.0341 0.1022 0.1022 0.1907 0.1907 0.4405 0.4405 0.5242 0.5242 0.5251 0.5251 0.6729 0.6729 0.7099 0.7099 0.9693 0.9693 5.4273 5.4273 5.4599 5.4599 6.3901 6.3901 6.4582 6.4582 6.4817 6.4817 8.9282 8.9282 9.5122 9.5122 12.5791 12.5791 12.6885 12.6885 k = 0.0000 0.0000 0.0359 ( 2605 PWs) bands (ev): -7.0360 -7.0360 -5.9793 -5.9793 -0.1243 -0.1243 -0.1115 -0.1115 -0.0346 -0.0346 0.1022 0.1022 0.1888 0.1888 0.4273 0.4273 0.5245 0.5245 0.5259 0.5259 0.6715 0.6715 0.6723 0.6723 1.0388 1.0388 5.4315 5.4315 5.4642 5.4642 6.3502 6.3502 6.4474 6.4474 6.4766 6.4766 8.9689 8.9689 9.5175 9.5175 12.5815 12.5815 12.6906 12.6906 k = 0.0000 0.0000 0.0478 ( 2611 PWs) bands (ev): -7.0303 -7.0303 -5.9876 -5.9876 -0.1246 -0.1246 -0.1112 -0.1112 -0.0353 -0.0353 0.1022 0.1022 0.1861 0.1861 0.4081 0.4081 0.5250 0.5250 0.5270 0.5270 0.6403 0.6403 0.6715 0.6715 1.1142 1.1142 5.4374 5.4374 5.4702 5.4702 6.2922 6.2922 6.4370 6.4370 6.4694 6.4694 9.0230 9.0230 9.5248 9.5248 12.5848 12.5848 12.6936 12.6936 k = 0.0000 0.0000 0.0598 ( 2611 PWs) bands (ev): -7.0230 -7.0230 -5.9982 -5.9982 -0.1249 -0.1249 -0.1109 -0.1109 -0.0362 -0.0362 0.1023 0.1023 0.1824 0.1824 0.3837 0.3837 0.5256 0.5256 0.5283 0.5283 0.6169 0.6169 0.6704 0.6704 1.1944 1.1944 5.4450 5.4450 5.4779 5.4779 6.2190 6.2190 6.4260 6.4260 6.4602 6.4602 9.0885 9.0885 9.5343 9.5343 12.5891 12.5891 12.6976 12.6976 k = 0.0000 0.0000 0.0717 ( 2611 PWs) bands (ev): -7.0141 -7.0141 -6.0110 -6.0110 -0.1253 -0.1253 -0.1104 -0.1104 -0.0373 -0.0373 0.1024 0.1024 0.1775 0.1775 0.3556 0.3556 0.5264 0.5264 0.5300 0.5300 0.6002 0.6002 0.6691 0.6691 1.2788 1.2788 5.4542 5.4542 5.4872 5.4872 6.1334 6.1334 6.4138 6.4138 6.4491 6.4491 9.1630 9.1630 9.5458 9.5458 12.5945 12.5945 12.7026 12.7026 k = 0.0000 0.0000 0.0837 ( 2599 PWs) bands (ev): -7.0036 -7.0036 -6.0259 -6.0259 -0.1257 -0.1257 -0.1098 -0.1098 -0.0386 -0.0386 0.1026 0.1026 0.1712 0.1712 0.3263 0.3263 0.5273 0.5273 0.5320 0.5320 0.5888 0.5888 0.6676 0.6676 1.3670 1.3670 5.4649 5.4649 5.4981 5.4981 6.0376 6.0376 6.4001 6.4001 6.4361 6.4361 9.2443 9.2443 9.5594 9.5594 12.6010 12.6010 12.7088 12.7088 k = 0.0000 0.0000 0.0956 ( 2599 PWs) bands (ev): -6.9916 -6.9916 -6.0429 -6.0429 -0.1262 -0.1262 -0.1091 -0.1091 -0.0400 -0.0400 0.1028 0.1028 0.1628 0.1628 0.2975 0.2975 0.5283 0.5283 0.5343 0.5343 0.5809 0.5809 0.6659 0.6659 1.4589 1.4589 5.4773 5.4773 5.5107 5.5107 5.9334 5.9334 6.3847 6.3847 6.4212 6.4212 9.3302 9.3302 9.5750 9.5750 12.6086 12.6086 12.7162 12.7162 k = 0.0000 0.0000 0.1076 ( 2617 PWs) bands (ev): -6.9780 -6.9780 -6.0618 -6.0618 -0.1268 -0.1268 -0.1084 -0.1084 -0.0416 -0.0416 0.1031 0.1031 0.1519 0.1519 0.2713 0.2713 0.5293 0.5293 0.5367 0.5367 0.5753 0.5753 0.6638 0.6638 1.5542 1.5542 5.4912 5.4912 5.5248 5.5248 5.8223 5.8223 6.3678 6.3678 6.4046 6.4046 9.4187 9.4187 9.5926 9.5926 12.6175 12.6175 12.7249 12.7249 k = 0.0000 0.0000 0.1195 ( 2617 PWs) bands (ev): -6.9629 -6.9629 -6.0825 -6.0825 -0.1272 -0.1272 -0.1076 -0.1076 -0.0434 -0.0434 0.1035 0.1035 0.1378 0.1378 0.2489 0.2489 0.5305 0.5305 0.5395 0.5395 0.5714 0.5714 0.6616 0.6616 1.6529 1.6529 5.5066 5.5066 5.5404 5.5404 5.7056 5.7056 6.3492 6.3492 6.3863 6.3863 9.5081 9.5081 9.6121 9.6121 12.6276 12.6276 12.7350 12.7350 k = 0.0000 0.0000 0.1315 ( 2617 PWs) bands (ev): -6.9464 -6.9464 -6.1050 -6.1050 -0.1277 -0.1277 -0.1066 -0.1066 -0.0453 -0.0453 0.1040 0.1040 0.1207 0.1207 0.2309 0.2309 0.5318 0.5318 0.5425 0.5425 0.5686 0.5686 0.6593 0.6593 1.7547 1.7547 5.5235 5.5235 5.5576 5.5576 5.5844 5.5844 6.3290 6.3290 6.3664 6.3664 9.5965 9.5965 9.6335 9.6335 12.6390 12.6390 12.7467 12.7467 k = 0.0000 0.0000 0.1434 ( 2617 PWs) bands (ev): -6.9285 -6.9285 -6.1291 -6.1291 -0.1280 -0.1280 -0.1056 -0.1056 -0.0473 -0.0473 0.1011 0.1011 0.1047 0.1047 0.2168 0.2168 0.5331 0.5331 0.5457 0.5457 0.5666 0.5666 0.6567 0.6567 1.8596 1.8596 5.4594 5.4594 5.5418 5.5418 5.5761 5.5761 6.3074 6.3074 6.3450 6.3450 9.6567 9.6567 9.6823 9.6823 12.6518 12.6518 12.7599 12.7599 k = 0.0000 0.0000 0.1554 ( 2611 PWs) bands (ev): -6.9091 -6.9091 -6.1546 -6.1546 -0.1282 -0.1282 -0.1044 -0.1044 -0.0495 -0.0495 0.0803 0.0803 0.1055 0.1055 0.2057 0.2057 0.5346 0.5346 0.5492 0.5492 0.5650 0.5650 0.6539 0.6539 1.9674 1.9674 5.3314 5.3314 5.5614 5.5614 5.5960 5.5960 6.2844 6.2844 6.3222 6.3222 9.6817 9.6817 9.7639 9.7639 12.6659 12.6659 12.7749 12.7749 k = 0.0000 0.0000 0.1673 ( 2610 PWs) bands (ev): -6.8884 -6.8884 -6.1814 -6.1814 -0.1284 -0.1284 -0.1032 -0.1032 -0.0517 -0.0517 0.0593 0.0593 0.1065 0.1065 0.1967 0.1967 0.5361 0.5361 0.5528 0.5528 0.5639 0.5639 0.6509 0.6509 2.0780 2.0780 5.2010 5.2010 5.5824 5.5824 5.6173 5.6173 6.2601 6.2601 6.2981 6.2981 9.7083 9.7083 9.8398 9.8398 12.6817 12.6817 12.7917 12.7917 k = 0.0000 0.0000 0.1793 ( 2598 PWs) bands (ev): -6.8664 -6.8664 -6.2095 -6.2095 -0.1283 -0.1283 -0.1019 -0.1019 -0.0540 -0.0540 0.0389 0.0389 0.1076 0.1076 0.1891 0.1891 0.5376 0.5376 0.5566 0.5566 0.5630 0.5630 0.6479 0.6479 2.1913 2.1913 5.0686 5.0686 5.6046 5.6046 5.6397 5.6397 6.2347 6.2347 6.2727 6.2727 9.7364 9.7364 9.9087 9.9087 12.6995 12.6995 12.8103 12.8103 k = 0.0000 0.0000 0.1912 ( 2598 PWs) bands (ev): -6.8432 -6.8432 -6.2386 -6.2386 -0.1282 -0.1282 -0.1004 -0.1004 -0.0563 -0.0563 0.0194 0.0194 0.1089 0.1089 0.1823 0.1823 0.5391 0.5391 0.5605 0.5605 0.5621 0.5621 0.6445 0.6445 2.3070 2.3070 4.9348 4.9348 5.6280 5.6280 5.6634 5.6634 6.2081 6.2081 6.2463 6.2463 9.7660 9.7660 9.9694 9.9694 12.7200 12.7200 12.8308 12.8308 k = 0.0000 0.0000 0.2032 ( 2604 PWs) bands (ev): -6.8188 -6.8188 -6.2686 -6.2686 -0.1277 -0.1277 -0.0989 -0.0989 -0.0588 -0.0588 0.0011 0.0011 0.1104 0.1104 0.1761 0.1761 0.5407 0.5407 0.5614 0.5614 0.5645 0.5645 0.6410 0.6410 2.4252 2.4252 4.7997 4.7997 5.6525 5.6525 5.6882 5.6882 6.1806 6.1806 6.2189 6.2189 9.7967 9.7967 10.0209 10.0209 12.7440 12.7440 12.8534 12.8534 k = 0.0000 0.0000 0.2151 ( 2592 PWs) bands (ev): -6.7932 -6.7932 -6.2993 -6.2993 -0.1270 -0.1270 -0.0972 -0.0972 -0.0612 -0.0612 -0.0158 -0.0158 0.1122 0.1122 0.1705 0.1705 0.5423 0.5423 0.5607 0.5607 0.5688 0.5688 0.6374 0.6374 2.5456 2.5456 4.6638 4.6638 5.6780 5.6780 5.7140 5.7140 6.1523 6.1523 6.1906 6.1906 9.8285 9.8285 10.0626 10.0626 12.7718 12.7718 12.8779 12.8779 k = 0.0000 0.0000 0.2271 ( 2592 PWs) bands (ev): -6.7666 -6.7666 -6.3307 -6.3307 -0.1258 -0.1258 -0.0955 -0.0955 -0.0637 -0.0637 -0.0312 -0.0312 0.1141 0.1141 0.1651 0.1651 0.5438 0.5438 0.5600 0.5600 0.5731 0.5731 0.6337 0.6337 2.6682 2.6682 4.5273 4.5273 5.7045 5.7045 5.7407 5.7407 6.1233 6.1233 6.1615 6.1615 9.8610 9.8610 10.0942 10.0942 12.8031 12.8031 12.9044 12.9044 k = 0.0000 0.0000 0.2390 ( 2592 PWs) bands (ev): -6.7390 -6.7390 -6.3626 -6.3626 -0.1243 -0.1243 -0.0937 -0.0937 -0.0662 -0.0662 -0.0452 -0.0452 0.1163 0.1163 0.1600 0.1600 0.5454 0.5454 0.5593 0.5593 0.5774 0.5774 0.6298 0.6298 2.7928 2.7928 4.3905 4.3905 5.7319 5.7319 5.7684 5.7684 6.0936 6.0936 6.1319 6.1319 9.8939 9.8939 10.1158 10.1158 12.8369 12.8369 12.9330 12.9330 k = 0.0000 0.0000 0.2510 ( 2592 PWs) bands (ev): -6.7105 -6.7105 -6.3949 -6.3949 -0.1223 -0.1223 -0.0918 -0.0918 -0.0687 -0.0687 -0.0578 -0.0578 0.1187 0.1187 0.1551 0.1551 0.5469 0.5469 0.5585 0.5585 0.5818 0.5818 0.6257 0.6257 2.9192 2.9192 4.2536 4.2536 5.7600 5.7600 5.7968 5.7968 6.0634 6.0634 6.1017 6.1017 9.9270 9.9270 10.1280 10.1280 12.8722 12.8722 12.9637 12.9637 k = 0.0000 0.0000 0.2629 ( 2604 PWs) bands (ev): -6.6811 -6.6811 -6.4274 -6.4274 -0.1197 -0.1197 -0.0898 -0.0898 -0.0713 -0.0713 -0.0690 -0.0690 0.1213 0.1213 0.1504 0.1504 0.5483 0.5483 0.5576 0.5576 0.5862 0.5862 0.6216 0.6216 3.0474 3.0474 4.1168 4.1168 5.7889 5.7889 5.8258 5.8258 6.0329 6.0329 6.0711 6.0711 9.9598 9.9598 10.1313 10.1313 12.9087 12.9087 12.9964 12.9964 k = 0.0000 0.0000 0.2749 ( 2598 PWs) bands (ev): -6.6510 -6.6510 -6.4599 -6.4599 -0.1164 -0.1164 -0.0877 -0.0877 -0.0790 -0.0790 -0.0737 -0.0737 0.1242 0.1242 0.1461 0.1461 0.5497 0.5497 0.5567 0.5567 0.5907 0.5907 0.6173 0.6173 3.1771 3.1771 3.9803 3.9803 5.8183 5.8183 5.8555 5.8555 6.0021 6.0021 6.0402 6.0402 9.9917 9.9917 10.1267 10.1267 12.9462 12.9462 13.0311 13.0311 k = 0.0000 0.0000 0.2868 ( 2592 PWs) bands (ev): -6.6202 -6.6202 -6.4925 -6.4925 -0.1124 -0.1124 -0.0878 -0.0878 -0.0855 -0.0855 -0.0762 -0.0762 0.1273 0.1273 0.1419 0.1419 0.5511 0.5511 0.5558 0.5558 0.5952 0.5952 0.6130 0.6130 3.3083 3.3083 3.8443 3.8443 5.8483 5.8483 5.8857 5.8857 5.9712 5.9712 6.0092 6.0092 10.0222 10.0222 10.1153 10.1153 12.9850 12.9850 13.0677 13.0677 k = 0.0000 0.0000 0.2988 ( 2592 PWs) bands (ev): -6.5889 -6.5889 -6.5249 -6.5249 -0.1076 -0.1076 -0.0954 -0.0954 -0.0833 -0.0833 -0.0786 -0.0786 0.1306 0.1306 0.1379 0.1379 0.5524 0.5524 0.5547 0.5547 0.5997 0.5997 0.6086 0.6086 3.4407 3.4407 3.7089 3.7089 5.8787 5.8787 5.9163 5.9163 5.9402 5.9402 5.9781 5.9781 10.0507 10.0507 10.0982 10.0982 13.0252 13.0252 13.1063 13.1063 k = 0.0000 0.0000 0.3107 ( 2592 PWs) bands (ev): -6.5571 -6.5571 -6.5571 -6.5571 -0.1020 -0.1020 -0.1020 -0.1020 -0.0809 -0.0809 -0.0809 -0.0809 0.1342 0.1342 0.1342 0.1342 0.5536 0.5536 0.5536 0.5536 0.6042 0.6042 0.6042 0.6042 3.5743 3.5743 3.5743 3.5743 5.9093 5.9093 5.9093 5.9093 5.9471 5.9471 5.9471 5.9471 10.0763 10.0763 10.0763 10.0763 13.0669 13.0669 13.0669 13.0669 k = 0.0000 0.0000 0.3107 ( 2592 PWs) bands (ev): -6.5571 -6.5571 -6.5571 -6.5571 -0.1020 -0.1020 -0.1020 -0.1020 -0.0809 -0.0809 -0.0809 -0.0809 0.1342 0.1342 0.1342 0.1342 0.5536 0.5536 0.5536 0.5536 0.6042 0.6042 0.6042 0.6042 3.5743 3.5743 3.5743 3.5743 5.9093 5.9093 5.9093 5.9093 5.9471 5.9471 5.9471 5.9471 10.0763 10.0763 10.0763 10.0763 13.0669 13.0669 13.0669 13.0669 k = 0.0102 0.0059 0.3107 ( 2600 PWs) bands (ev): -6.5565 -6.5565 -6.5564 -6.5564 -0.1030 -0.1030 -0.1013 -0.1013 -0.0807 -0.0807 -0.0806 -0.0806 0.1338 0.1338 0.1346 0.1346 0.5521 0.5521 0.5549 0.5549 0.6042 0.6042 0.6042 0.6042 3.5741 3.5741 3.5741 3.5741 5.9055 5.9055 5.9063 5.9063 5.9437 5.9437 5.9438 5.9438 10.0821 10.0821 10.0824 10.0824 13.0601 13.0601 13.0607 13.0607 k = 0.0204 0.0118 0.3107 ( 2604 PWs) bands (ev): -6.5546 -6.5546 -6.5545 -6.5545 -0.1044 -0.1044 -0.1011 -0.1011 -0.0798 -0.0798 -0.0796 -0.0796 0.1337 0.1337 0.1354 0.1354 0.5507 0.5507 0.5563 0.5563 0.6043 0.6043 0.6043 0.6043 3.5735 3.5735 3.5736 3.5736 5.8936 5.8936 5.8956 5.8956 5.9346 5.9346 5.9352 5.9352 10.0996 10.0996 10.1002 10.1002 13.0336 13.0336 13.0349 13.0349 k = 0.0306 0.0177 0.3107 ( 2604 PWs) bands (ev): -6.5515 -6.5515 -6.5513 -6.5513 -0.1058 -0.1058 -0.1012 -0.1012 -0.0784 -0.0784 -0.0778 -0.0778 0.1338 0.1338 0.1364 0.1364 0.5493 0.5493 0.5576 0.5576 0.6044 0.6044 0.6044 0.6044 3.5724 3.5724 3.5726 3.5726 5.8716 5.8716 5.8751 5.8751 5.9223 5.9223 5.9239 5.9239 10.1284 10.1284 10.1292 10.1292 12.9845 12.9845 12.9864 12.9864 k = 0.0408 0.0236 0.3107 ( 2592 PWs) bands (ev): -6.5471 -6.5471 -6.5469 -6.5469 -0.1073 -0.1073 -0.1016 -0.1016 -0.0766 -0.0766 -0.0754 -0.0754 0.1342 0.1342 0.1376 0.1376 0.5479 0.5479 0.5589 0.5589 0.6045 0.6045 0.6047 0.6047 3.5709 3.5709 3.5710 3.5710 5.8389 5.8389 5.8439 5.8439 5.9086 5.9086 5.9109 5.9109 10.1678 10.1678 10.1687 10.1687 12.9214 12.9214 12.9237 12.9237 k = 0.0510 0.0295 0.3107 ( 2588 PWs) bands (ev): -6.5415 -6.5415 -6.5412 -6.5412 -0.1088 -0.1088 -0.1023 -0.1023 -0.0746 -0.0746 -0.0726 -0.0726 0.1348 0.1348 0.1391 0.1391 0.5466 0.5466 0.5601 0.5601 0.6047 0.6047 0.6051 0.6051 3.5687 3.5687 3.5689 3.5689 5.7965 5.7965 5.8027 5.8027 5.8933 5.8933 5.8963 5.8963 10.2168 10.2168 10.2178 10.2178 12.8510 12.8510 12.8538 12.8538 k = 0.0612 0.0353 0.3107 ( 2592 PWs) bands (ev): -6.5347 -6.5347 -6.5343 -6.5343 -0.1103 -0.1103 -0.1031 -0.1031 -0.0722 -0.0722 -0.0693 -0.0693 0.1356 0.1356 0.1408 0.1408 0.5452 0.5452 0.5611 0.5611 0.6049 0.6049 0.6055 0.6055 3.5657 3.5657 3.5660 3.5660 5.7458 5.7458 5.7530 5.7530 5.8761 5.8761 5.8797 5.8797 10.2743 10.2743 10.2752 10.2752 12.7771 12.7771 12.7803 12.7803 k = 0.0714 0.0412 0.3107 ( 2588 PWs) bands (ev): -6.5267 -6.5267 -6.5263 -6.5263 -0.1117 -0.1117 -0.1040 -0.1040 -0.0696 -0.0696 -0.0656 -0.0656 0.1366 0.1366 0.1427 0.1427 0.5439 0.5439 0.5621 0.5621 0.6051 0.6051 0.6060 0.6060 3.5619 3.5619 3.5621 3.5621 5.6882 5.6882 5.6964 5.6964 5.8568 5.8568 5.8608 5.8608 10.3390 10.3390 10.3397 10.3397 12.7019 12.7019 12.7057 12.7057 k = 0.0816 0.0471 0.3107 ( 2584 PWs) bands (ev): -6.5175 -6.5175 -6.5170 -6.5170 -0.1131 -0.1131 -0.1049 -0.1049 -0.0668 -0.0668 -0.0616 -0.0616 0.1379 0.1379 0.1449 0.1449 0.5426 0.5426 0.5630 0.5630 0.6053 0.6053 0.6067 0.6067 3.5568 3.5568 3.5571 3.5571 5.6249 5.6249 5.6339 5.6339 5.8351 5.8351 5.8396 5.8396 10.4094 10.4094 10.4097 10.4097 12.6270 12.6270 12.6315 12.6315 k = 0.0918 0.0530 0.3107 ( 2580 PWs) bands (ev): -6.5071 -6.5071 -6.5066 -6.5066 -0.1143 -0.1143 -0.1059 -0.1059 -0.0636 -0.0636 -0.0573 -0.0573 0.1394 0.1394 0.1474 0.1474 0.5414 0.5414 0.5638 0.5638 0.6056 0.6056 0.6076 0.6076 3.5503 3.5503 3.5506 3.5506 5.5572 5.5572 5.5670 5.5670 5.8113 5.8113 5.8163 5.8163 10.4834 10.4834 10.4837 10.4837 12.5540 12.5540 12.5592 12.5592 k = 0.1020 0.0589 0.3107 ( 2582 PWs) bands (ev): -6.4956 -6.4956 -6.4950 -6.4950 -0.1155 -0.1155 -0.1069 -0.1069 -0.0604 -0.0604 -0.0528 -0.0528 0.1411 0.1411 0.1500 0.1500 0.5402 0.5402 0.5645 0.5645 0.6059 0.6059 0.6086 0.6086 3.5421 3.5421 3.5424 3.5424 5.4862 5.4862 5.4967 5.4967 5.7854 5.7854 5.7908 5.7908 10.5591 10.5591 10.5601 10.5601 12.4842 12.4842 12.4903 12.4903 k = 0.1122 0.0648 0.3107 ( 2586 PWs) bands (ev): -6.4830 -6.4830 -6.4824 -6.4824 -0.1166 -0.1166 -0.1079 -0.1079 -0.0568 -0.0568 -0.0480 -0.0480 0.1430 0.1430 0.1529 0.1529 0.5391 0.5391 0.5650 0.5650 0.6063 0.6063 0.6098 0.6098 3.5318 3.5318 3.5321 3.5321 5.4131 5.4131 5.4242 5.4242 5.7575 5.7575 5.7633 5.7633 10.6345 10.6345 10.6366 10.6366 12.4190 12.4190 12.4263 12.4263 k = 0.1224 0.0707 0.3107 ( 2582 PWs) bands (ev): -6.4694 -6.4694 -6.4687 -6.4687 -0.1176 -0.1176 -0.1089 -0.1089 -0.0530 -0.0530 -0.0430 -0.0430 0.1451 0.1451 0.1561 0.1561 0.5382 0.5382 0.5655 0.5655 0.6067 0.6067 0.6112 0.6112 3.5190 3.5190 3.5192 3.5192 5.3391 5.3391 5.3508 5.3508 5.7278 5.7278 5.7340 5.7340 10.7074 10.7074 10.7106 10.7106 12.3601 12.3601 12.3687 12.3687 k = 0.1327 0.0766 0.3107 ( 2582 PWs) bands (ev): -6.4547 -6.4547 -6.4540 -6.4540 -0.1185 -0.1185 -0.1099 -0.1099 -0.0490 -0.0490 -0.0377 -0.0377 0.1475 0.1475 0.1595 0.1595 0.5372 0.5372 0.5658 0.5658 0.6072 0.6072 0.6127 0.6127 3.5033 3.5033 3.5034 3.5034 5.2654 5.2654 5.2775 5.2775 5.6965 5.6965 5.7030 5.7030 10.7751 10.7751 10.7796 10.7796 12.3094 12.3094 12.3192 12.3192 k = 0.1429 0.0825 0.3107 ( 2580 PWs) bands (ev): -6.4391 -6.4391 -6.4383 -6.4383 -0.1193 -0.1193 -0.1109 -0.1109 -0.0447 -0.0447 -0.0322 -0.0322 0.1500 0.1500 0.1632 0.1632 0.5364 0.5364 0.5661 0.5661 0.6078 0.6078 0.6144 0.6144 3.4841 3.4841 3.4841 3.4841 5.1930 5.1930 5.2055 5.2055 5.6636 5.6636 5.6705 5.6705 10.8348 10.8348 10.8408 10.8408 12.2685 12.2685 12.2798 12.2798 k = 0.1531 0.0884 0.3107 ( 2584 PWs) bands (ev): -6.4225 -6.4225 -6.4217 -6.4217 -0.1200 -0.1200 -0.1119 -0.1119 -0.0402 -0.0402 -0.0264 -0.0264 0.1528 0.1528 0.1671 0.1671 0.5357 0.5357 0.5662 0.5662 0.6084 0.6084 0.6163 0.6163 3.4607 3.4607 3.4609 3.4609 5.1229 5.1229 5.1357 5.1357 5.6295 5.6295 5.6366 5.6366 10.8837 10.8837 10.8913 10.8913 12.2393 12.2393 12.2519 12.2519 k = 0.1633 0.0943 0.3107 ( 2588 PWs) bands (ev): -6.4051 -6.4050 -6.4042 -6.4042 -0.1207 -0.1207 -0.1129 -0.1129 -0.0354 -0.0354 -0.0205 -0.0205 0.1557 0.1557 0.1712 0.1712 0.5351 0.5351 0.5663 0.5663 0.6091 0.6091 0.6184 0.6184 3.4329 3.4329 3.4333 3.4333 5.0562 5.0562 5.0692 5.0692 5.5942 5.5942 5.6016 5.6016 10.9197 10.9197 10.9287 10.9287 12.2228 12.2228 12.2367 12.2367 k = 0.1735 0.1002 0.3107 ( 2588 PWs) bands (ev): -6.3868 -6.3868 -6.3859 -6.3859 -0.1213 -0.1213 -0.1139 -0.1139 -0.0303 -0.0303 -0.0143 -0.0143 0.1588 0.1589 0.1755 0.1755 0.5346 0.5346 0.5664 0.5664 0.6100 0.6100 0.6206 0.6206 3.4000 3.4000 3.4008 3.4008 4.9938 4.9938 5.0068 5.0068 5.5580 5.5580 5.5657 5.5657 10.9412 10.9412 10.9514 10.9514 12.2194 12.2194 12.2341 12.2341 k = 0.1837 0.1060 0.3107 ( 2582 PWs) bands (ev): -6.3677 -6.3677 -6.3668 -6.3668 -0.1217 -0.1217 -0.1148 -0.1148 -0.0249 -0.0249 -0.0078 -0.0078 0.1622 0.1622 0.1801 0.1801 0.5342 0.5342 0.5665 0.5665 0.6110 0.6110 0.6231 0.6231 3.3618 3.3618 3.3629 3.3629 4.9363 4.9363 4.9494 4.9494 5.5210 5.5210 5.5289 5.5289 10.9481 10.9481 10.9591 10.9591 12.2275 12.2275 12.2426 12.2426 k = 0.1939 0.1119 0.3107 ( 2582 PWs) bands (ev): -6.3480 -6.3480 -6.3470 -6.3470 -0.1221 -0.1221 -0.1157 -0.1157 -0.0193 -0.0193 -0.0012 -0.0012 0.1657 0.1657 0.1848 0.1848 0.5340 0.5340 0.5665 0.5665 0.6122 0.6122 0.6257 0.6257 3.3179 3.3179 3.3195 3.3195 4.8845 4.8845 4.8975 4.8975 5.4833 5.4833 5.4914 5.4914 10.9414 10.9414 10.9528 10.9528 12.2446 12.2446 12.2595 12.2595 k = 0.2041 0.1178 0.3107 ( 2598 PWs) bands (ev): -6.3276 -6.3276 -6.3266 -6.3266 -0.1225 -0.1225 -0.1165 -0.1165 -0.0134 -0.0134 0.0056 0.0056 0.1693 0.1693 0.1897 0.1897 0.5338 0.5338 0.5665 0.5665 0.6134 0.6134 0.6284 0.6284 3.2683 3.2683 3.2704 3.2704 4.8388 4.8388 4.8515 4.8515 5.4453 5.4453 5.4535 5.4535 10.9229 10.9229 10.9345 10.9345 12.2668 12.2668 12.2813 12.2813 k = 0.2143 0.1237 0.3107 ( 2598 PWs) bands (ev): -6.3066 -6.3066 -6.3056 -6.3056 -0.1228 -0.1228 -0.1173 -0.1173 -0.0071 -0.0071 0.0127 0.0127 0.1730 0.1730 0.1947 0.1947 0.5338 0.5338 0.5665 0.5665 0.6149 0.6149 0.6313 0.6313 3.2130 3.2130 3.2157 3.2157 4.7992 4.7992 4.8116 4.8116 5.4069 5.4069 5.4153 5.4153 10.8951 10.8951 10.9064 10.9064 12.2903 12.2903 12.3040 12.3040 k = 0.2245 0.1296 0.3107 ( 2602 PWs) bands (ev): -6.2851 -6.2851 -6.2841 -6.2841 -0.1229 -0.1229 -0.1181 -0.1181 -0.0005 -0.0005 0.0200 0.0200 0.1769 0.1769 0.1999 0.1999 0.5340 0.5340 0.5666 0.5666 0.6166 0.6166 0.6344 0.6344 3.1524 3.1524 3.1556 3.1556 4.7657 4.7657 4.7778 4.7778 5.3684 5.3684 5.3770 5.3770 10.8600 10.8600 10.8711 10.8711 12.3114 12.3114 12.3240 12.3240 k = 0.2347 0.1355 0.3107 ( 2604 PWs) bands (ev): -6.2632 -6.2632 -6.2622 -6.2622 -0.1230 -0.1230 -0.1188 -0.1188 0.0064 0.0064 0.0275 0.0275 0.1809 0.1809 0.2052 0.2052 0.5343 0.5343 0.5668 0.5668 0.6185 0.6185 0.6377 0.6377 3.0867 3.0867 3.0906 3.0906 4.7382 4.7382 4.7499 4.7499 5.3300 5.3300 5.3386 5.3386 10.8199 10.8199 10.8304 10.8304 12.3271 12.3271 12.3386 12.3386 k = 0.2449 0.1414 0.3107 ( 2606 PWs) bands (ev): -6.2410 -6.2410 -6.2400 -6.2400 -0.1230 -0.1230 -0.1194 -0.1194 0.0138 0.0138 0.0353 0.0353 0.1850 0.1850 0.2106 0.2106 0.5348 0.5348 0.5670 0.5670 0.6207 0.6207 0.6411 0.6411 3.0167 3.0167 3.0211 3.0211 4.7163 4.7163 4.7276 4.7276 5.2917 5.2917 5.3004 5.3004 10.7762 10.7762 10.7862 10.7862 12.3356 12.3356 12.3460 12.3460 k = 0.2551 0.1473 0.3107 ( 2606 PWs) bands (ev): -6.2185 -6.2185 -6.2175 -6.2175 -0.1230 -0.1230 -0.1199 -0.1199 0.0215 0.0215 0.0433 0.0433 0.1891 0.1891 0.2161 0.2161 0.5355 0.5355 0.5674 0.5674 0.6231 0.6231 0.6448 0.6448 2.9428 2.9428 2.9479 2.9479 4.6996 4.6996 4.7104 4.7104 5.2538 5.2538 5.2625 5.2625 10.7303 10.7303 10.7398 10.7398 12.3360 12.3360 12.3454 12.3454 k = 0.2653 0.1532 0.3107 ( 2606 PWs) bands (ev): -6.1959 -6.1959 -6.1948 -6.1948 -0.1229 -0.1229 -0.1204 -0.1204 0.0295 0.0295 0.0515 0.0515 0.1932 0.1932 0.2216 0.2216 0.5364 0.5364 0.5678 0.5678 0.6259 0.6259 0.6487 0.6487 2.8658 2.8658 2.8714 2.8714 4.6874 4.6874 4.6977 4.6977 5.2164 5.2164 5.2251 5.2251 10.6833 10.6833 10.6923 10.6923 12.3282 12.3282 12.3368 12.3368 k = 0.2755 0.1591 0.3107 ( 2598 PWs) bands (ev): -6.1731 -6.1731 -6.1721 -6.1721 -0.1226 -0.1226 -0.1207 -0.1207 0.0380 0.0380 0.0599 0.0599 0.1974 0.1974 0.2271 0.2271 0.5375 0.5375 0.5684 0.5684 0.6291 0.6291 0.6528 0.6528 2.7862 2.7862 2.7924 2.7924 4.6794 4.6794 4.6892 4.6892 5.1795 5.1795 5.1882 5.1882 10.6359 10.6359 10.6444 10.6444 12.3129 12.3129 12.3207 12.3207 k = 0.2857 0.1650 0.3107 ( 2602 PWs) bands (ev): -6.1504 -6.1504 -6.1494 -6.1494 -0.1224 -0.1224 -0.1210 -0.1210 0.0469 0.0469 0.0685 0.0685 0.2015 0.2015 0.2326 0.2326 0.5387 0.5387 0.5691 0.5691 0.6326 0.6326 0.6571 0.6571 2.7049 2.7049 2.7116 2.7116 4.6749 4.6749 4.6842 4.6842 5.1434 5.1434 5.1520 5.1520 10.5889 10.5889 10.5968 10.5968 12.2908 12.2908 12.2980 12.2980 k = 0.2959 0.1708 0.3107 ( 2598 PWs) bands (ev): -6.1278 -6.1278 -6.1268 -6.1268 -0.1220 -0.1220 -0.1211 -0.1211 0.0561 0.0561 0.0773 0.0773 0.2057 0.2057 0.2380 0.2380 0.5402 0.5402 0.5699 0.5699 0.6365 0.6365 0.6618 0.6618 2.6223 2.6223 2.6295 2.6295 4.6734 4.6734 4.6823 4.6823 5.1081 5.1081 5.1166 5.1166 10.5426 10.5426 10.5500 10.5500 12.2632 12.2632 12.2698 12.2698 k = 0.3061 0.1767 0.3107 ( 2592 PWs) bands (ev): -6.1054 -6.1054 -6.1044 -6.1044 -0.1216 -0.1216 -0.1212 -0.1212 0.0658 0.0658 0.0862 0.0862 0.2097 0.2097 0.2434 0.2434 0.5418 0.5418 0.5709 0.5709 0.6409 0.6409 0.6667 0.6667 2.5391 2.5391 2.5466 2.5466 4.6745 4.6745 4.6830 4.6830 5.0738 5.0738 5.0822 5.0822 10.4975 10.4975 10.5044 10.5044 12.2310 12.2310 12.2372 12.2372 k = 0.3163 0.1826 0.3107 ( 2588 PWs) bands (ev): -6.0833 -6.0833 -6.0823 -6.0823 -0.1212 -0.1212 -0.1212 -0.1212 0.0758 0.0758 0.0953 0.0953 0.2137 0.2137 0.2486 0.2486 0.5437 0.5437 0.5720 0.5720 0.6459 0.6459 0.6720 0.6720 2.4557 2.4557 2.4636 2.4636 4.6778 4.6778 4.6858 4.6858 5.0406 5.0406 5.0488 5.0488 10.4538 10.4538 10.4603 10.4603 12.1955 12.1955 12.2013 12.2013 k = 0.3265 0.1885 0.3107 ( 2580 PWs) bands (ev): -6.0617 -6.0617 -6.0607 -6.0607 -0.1211 -0.1211 -0.1207 -0.1207 0.0863 0.0863 0.1045 0.1045 0.2176 0.2176 0.2538 0.2538 0.5457 0.5457 0.5732 0.5732 0.6514 0.6514 0.6778 0.6778 2.3727 2.3727 2.3809 2.3809 4.6828 4.6828 4.6904 4.6904 5.0086 5.0086 5.0165 5.0165 10.4119 10.4119 10.4179 10.4179 12.1575 12.1575 12.1630 12.1630 k = 0.3367 0.1944 0.3107 ( 2574 PWs) bands (ev): -6.0405 -6.0405 -6.0396 -6.0396 -0.1209 -0.1209 -0.1202 -0.1202 0.0970 0.0970 0.1137 0.1137 0.2214 0.2214 0.2587 0.2587 0.5480 0.5480 0.5745 0.5745 0.6576 0.6576 0.6839 0.6839 2.2905 2.2905 2.2989 2.2989 4.6892 4.6892 4.6964 4.6964 4.9778 4.9778 4.9856 4.9856 10.3718 10.3718 10.3774 10.3774 12.1180 12.1180 12.1231 12.1231 k = 0.3469 0.2003 0.3107 ( 2570 PWs) bands (ev): -6.0200 -6.0200 -6.0191 -6.0191 -0.1207 -0.1207 -0.1196 -0.1196 0.1079 0.1079 0.1230 0.1230 0.2250 0.2250 0.2634 0.2634 0.5505 0.5505 0.5760 0.5760 0.6645 0.6645 0.6906 0.6906 2.2095 2.2095 2.2180 2.2180 4.6967 4.6967 4.7035 4.7035 4.9485 4.9485 4.9560 4.9560 10.3338 10.3338 10.3390 10.3390 12.0777 12.0777 12.0826 12.0826 k = 0.3571 0.2062 0.3107 ( 2574 PWs) bands (ev): -6.0002 -6.0002 -5.9993 -5.9993 -0.1204 -0.1204 -0.1191 -0.1191 0.1191 0.1191 0.1321 0.1321 0.2285 0.2285 0.2678 0.2678 0.5531 0.5531 0.5775 0.5775 0.6722 0.6722 0.6977 0.6977 2.1301 2.1301 2.1387 2.1387 4.7049 4.7049 4.7114 4.7114 4.9206 4.9206 4.9278 4.9278 10.2979 10.2979 10.3027 10.3027 12.0373 12.0373 12.0419 12.0419 k = 0.3673 0.2121 0.3107 ( 2574 PWs) bands (ev): -5.9812 -5.9812 -5.9804 -5.9804 -0.1200 -0.1200 -0.1185 -0.1185 0.1304 0.1304 0.1412 0.1412 0.2319 0.2319 0.2720 0.2720 0.5559 0.5559 0.5791 0.5791 0.6807 0.6807 0.7055 0.7055 2.0527 2.0527 2.0613 2.0613 4.7136 4.7136 4.7197 4.7197 4.8943 4.8943 4.9013 4.9013 10.2643 10.2643 10.2687 10.2687 11.9975 11.9975 12.0018 12.0018 k = 0.3776 0.2180 0.3107 ( 2578 PWs) bands (ev): -5.9632 -5.9632 -5.9624 -5.9624 -0.1196 -0.1196 -0.1180 -0.1180 0.1417 0.1417 0.1500 0.1500 0.2351 0.2351 0.2758 0.2758 0.5588 0.5588 0.5807 0.5807 0.6901 0.6901 0.7140 0.7140 1.9777 1.9777 1.9861 1.9861 4.7226 4.7226 4.7283 4.7283 4.8697 4.8697 4.8763 4.8763 10.2330 10.2330 10.2370 10.2370 11.9587 11.9587 11.9628 11.9628 k = 0.3878 0.2239 0.3107 ( 2582 PWs) bands (ev): -5.9461 -5.9461 -5.9454 -5.9454 -0.1192 -0.1192 -0.1175 -0.1175 0.1528 0.1528 0.1586 0.1586 0.2382 0.2382 0.2792 0.2792 0.5617 0.5617 0.5823 0.5823 0.7005 0.7005 0.7232 0.7232 1.9053 1.9053 1.9136 1.9136 4.7316 4.7316 4.7370 4.7370 4.8468 4.8468 4.8531 4.8531 10.2041 10.2041 10.2077 10.2077 11.9215 11.9215 11.9253 11.9253 k = 0.3980 0.2298 0.3107 ( 2586 PWs) bands (ev): -5.9302 -5.9302 -5.9295 -5.9295 -0.1187 -0.1187 -0.1170 -0.1170 0.1637 0.1637 0.1668 0.1668 0.2412 0.2412 0.2822 0.2822 0.5648 0.5648 0.5839 0.5839 0.7118 0.7118 0.7332 0.7332 1.8360 1.8360 1.8440 1.8440 4.7404 4.7404 4.7455 4.7455 4.8258 4.8258 4.8318 4.8318 10.1776 10.1776 10.1809 10.1809 11.8863 11.8863 11.8897 11.8897 k = 0.4082 0.2357 0.3107 ( 2586 PWs) bands (ev): -5.9155 -5.9155 -5.9149 -5.9149 -0.1182 -0.1182 -0.1166 -0.1166 0.1742 0.1742 0.1746 0.1746 0.2442 0.2442 0.2848 0.2848 0.5679 0.5679 0.5854 0.5854 0.7241 0.7241 0.7439 0.7439 1.7702 1.7702 1.7779 1.7779 4.7487 4.7487 4.7535 4.7535 4.8067 4.8067 4.8124 4.8124 10.1536 10.1536 10.1565 10.1565 11.8534 11.8534 11.8565 11.8565 k = 0.4184 0.2415 0.3107 ( 2584 PWs) bands (ev): -5.9021 -5.9021 -5.9016 -5.9016 -0.1178 -0.1178 -0.1161 -0.1161 0.1820 0.1820 0.1839 0.1839 0.2473 0.2473 0.2869 0.2869 0.5709 0.5709 0.5868 0.5868 0.7372 0.7372 0.7552 0.7552 1.7084 1.7084 1.7156 1.7156 4.7560 4.7560 4.7606 4.7606 4.7900 4.7900 4.7955 4.7955 10.1321 10.1321 10.1347 10.1347 11.8231 11.8231 11.8259 11.8259 k = 0.4286 0.2474 0.3107 ( 2580 PWs) bands (ev): -5.8901 -5.8901 -5.8896 -5.8896 -0.1173 -0.1173 -0.1158 -0.1158 0.1887 0.1887 0.1928 0.1928 0.2505 0.2505 0.2884 0.2884 0.5739 0.5739 0.5880 0.5880 0.7511 0.7511 0.7671 0.7671 1.6510 1.6510 1.6577 1.6577 4.7607 4.7607 4.7645 4.7645 4.7779 4.7779 4.7825 4.7825 10.1131 10.1131 10.1153 10.1153 11.7958 11.7958 11.7983 11.7983 k = 0.4388 0.2533 0.3107 ( 2584 PWs) bands (ev): -5.8795 -5.8795 -5.8791 -5.8791 -0.1168 -0.1168 -0.1155 -0.1155 0.1949 0.1949 0.2005 0.2005 0.2540 0.2540 0.2892 0.2892 0.5767 0.5767 0.5889 0.5889 0.7653 0.7653 0.7792 0.7792 1.5987 1.5987 1.6047 1.6047 4.7573 4.7573 4.7575 4.7575 4.7781 4.7781 4.7786 4.7786 10.0966 10.0966 10.0985 10.0985 11.7716 11.7716 11.7738 11.7738 k = 0.4490 0.2592 0.3107 ( 2586 PWs) bands (ev): -5.8704 -5.8704 -5.8701 -5.8701 -0.1164 -0.1164 -0.1152 -0.1152 0.2003 0.2003 0.2067 0.2067 0.2579 0.2579 0.2893 0.2893 0.5793 0.5793 0.5896 0.5896 0.7794 0.7794 0.7911 0.7911 1.5521 1.5521 1.5573 1.5573 4.7469 4.7469 4.7484 4.7484 4.7818 4.7818 4.7827 4.7827 10.0827 10.0827 10.0843 10.0843 11.7509 11.7509 11.7527 11.7527 k = 0.4592 0.2651 0.3107 ( 2586 PWs) bands (ev): -5.8629 -5.8629 -5.8626 -5.8626 -0.1160 -0.1160 -0.1150 -0.1150 0.2051 0.2051 0.2114 0.2114 0.2621 0.2621 0.2888 0.2888 0.5817 0.5817 0.5900 0.5900 0.7929 0.7929 0.8023 0.8023 1.5121 1.5121 1.5164 1.5164 4.7379 4.7379 4.7395 4.7395 4.7860 4.7860 4.7871 4.7871 10.0713 10.0713 10.0726 10.0726 11.7337 11.7337 11.7352 11.7352 k = 0.4694 0.2710 0.3107 ( 2580 PWs) bands (ev): -5.8570 -5.8570 -5.8568 -5.8568 -0.1156 -0.1156 -0.1149 -0.1149 0.2092 0.2092 0.2146 0.2146 0.2666 0.2666 0.2875 0.2875 0.5839 0.5839 0.5902 0.5902 0.8050 0.8050 0.8121 0.8121 1.4797 1.4797 1.4830 1.4830 4.7308 4.7308 4.7321 4.7321 4.7897 4.7897 4.7906 4.7906 10.0625 10.0625 10.0635 10.0635 11.7202 11.7202 11.7213 11.7213 k = 0.4796 0.2769 0.3107 ( 2572 PWs) bands (ev): -5.8527 -5.8527 -5.8526 -5.8526 -0.1153 -0.1153 -0.1148 -0.1148 0.2125 0.2125 0.2165 0.2165 0.2711 0.2711 0.2855 0.2855 0.5858 0.5858 0.5900 0.5900 0.8149 0.8149 0.8196 0.8196 1.4557 1.4557 1.4579 1.4579 4.7258 4.7258 4.7267 4.7267 4.7925 4.7925 4.7932 4.7932 10.0563 10.0563 10.0569 10.0569 11.7106 11.7106 11.7113 11.7113 k = 0.4898 0.2828 0.3107 ( 2572 PWs) bands (ev): -5.8502 -5.8502 -5.8501 -5.8501 -0.1151 -0.1151 -0.1148 -0.1148 0.2149 0.2149 0.2170 0.2170 0.2755 0.2755 0.2828 0.2828 0.5873 0.5873 0.5895 0.5895 0.8217 0.8217 0.8241 0.8241 1.4410 1.4410 1.4422 1.4422 4.7229 4.7229 4.7233 4.7233 4.7943 4.7943 4.7947 4.7947 10.0526 10.0526 10.0529 10.0529 11.7048 11.7048 11.7052 11.7052 k = 0.5000 0.2887 0.3107 ( 2576 PWs) bands (ev): -5.8493 -5.8493 -5.8493 -5.8493 -0.1150 -0.1150 -0.1150 -0.1150 0.2164 0.2164 0.2164 0.2164 0.2794 0.2794 0.2794 0.2794 0.5885 0.5885 0.5885 0.5885 0.8248 0.8248 0.8248 0.8248 1.4365 1.4365 1.4365 1.4365 4.7220 4.7220 4.7220 4.7220 4.7951 4.7951 4.7951 4.7951 10.0515 10.0515 10.0515 10.0515 11.7030 11.7030 11.7030 11.7030 k = 0.5000 0.2887 0.3107 ( 2576 PWs) bands (ev): -5.8493 -5.8493 -5.8493 -5.8493 -0.1150 -0.1150 -0.1150 -0.1150 0.2164 0.2164 0.2164 0.2164 0.2794 0.2794 0.2794 0.2794 0.5885 0.5885 0.5885 0.5885 0.8248 0.8248 0.8248 0.8248 1.4365 1.4365 1.4365 1.4365 4.7220 4.7220 4.7220 4.7220 4.7951 4.7951 4.7951 4.7951 10.0515 10.0515 10.0515 10.0515 11.7030 11.7030 11.7030 11.7030 k = 0.4940 0.2990 0.3107 ( 2572 PWs) bands (ev): -5.8491 -5.8491 -5.8490 -5.8490 -0.1167 -0.1167 -0.1124 -0.1124 0.2113 0.2113 0.2213 0.2213 0.2771 0.2771 0.2821 0.2821 0.5833 0.5833 0.5937 0.5937 0.8194 0.8194 0.8305 0.8305 1.4362 1.4362 1.4375 1.4375 4.7037 4.7037 4.7074 4.7074 4.8043 4.8043 4.8101 4.8101 10.0558 10.0558 10.0579 10.0579 11.7054 11.7054 11.7061 11.7061 k = 0.4881 0.3093 0.3107 ( 2576 PWs) bands (ev): -5.8484 -5.8484 -5.8481 -5.8481 -0.1179 -0.1179 -0.1093 -0.1093 0.2060 0.2060 0.2258 0.2258 0.2750 0.2750 0.2850 0.2850 0.5779 0.5779 0.5988 0.5988 0.8144 0.8144 0.8365 0.8365 1.4368 1.4368 1.4394 1.4394 4.6679 4.6679 4.6718 4.6718 4.8258 4.8258 4.8338 4.8338 10.0708 10.0708 10.0749 10.0749 11.7133 11.7133 11.7146 11.7146 k = 0.4821 0.3196 0.3107 ( 2580 PWs) bands (ev): -5.8473 -5.8473 -5.8468 -5.8468 -0.1183 -0.1183 -0.1054 -0.1054 0.2005 0.2005 0.2298 0.2298 0.2734 0.2734 0.2883 0.2883 0.5725 0.5725 0.6035 0.6035 0.8099 0.8099 0.8427 0.8427 1.4382 1.4382 1.4421 1.4421 4.6238 4.6238 4.6270 4.6270 4.8482 4.8482 4.8573 4.8573 10.0960 10.0960 10.1020 10.1020 11.7268 11.7268 11.7287 11.7287 k = 0.4762 0.3299 0.3107 ( 2576 PWs) bands (ev): -5.8456 -5.8456 -5.8450 -5.8450 -0.1181 -0.1181 -0.1008 -0.1008 0.1949 0.1949 0.2333 0.2333 0.2722 0.2722 0.2919 0.2919 0.5671 0.5671 0.6081 0.6081 0.8058 0.8058 0.8491 0.8491 1.4403 1.4403 1.4456 1.4456 4.5736 4.5736 4.5762 4.5762 4.8691 4.8691 4.8787 4.8787 10.1307 10.1307 10.1386 10.1386 11.7460 11.7460 11.7486 11.7486 k = 0.4702 0.3402 0.3107 ( 2576 PWs) bands (ev): -5.8435 -5.8435 -5.8428 -5.8428 -0.1172 -0.1172 -0.0956 -0.0956 0.1892 0.1892 0.2362 0.2362 0.2716 0.2716 0.2958 0.2958 0.5617 0.5617 0.6122 0.6122 0.8023 0.8023 0.8557 0.8557 1.4432 1.4432 1.4499 1.4499 4.5177 4.5177 4.5204 4.5204 4.8879 4.8879 4.8980 4.8980 10.1739 10.1739 10.1836 10.1836 11.7712 11.7712 11.7745 11.7745 k = 0.4643 0.3505 0.3107 ( 2584 PWs) bands (ev): -5.8409 -5.8409 -5.8401 -5.8401 -0.1157 -0.1157 -0.0897 -0.0897 0.1835 0.1835 0.2383 0.2383 0.2714 0.2714 0.2999 0.2999 0.5564 0.5564 0.6160 0.6160 0.7994 0.7994 0.8624 0.8624 1.4468 1.4468 1.4549 1.4549 4.4566 4.4566 4.4603 4.4603 4.9050 4.9050 4.9152 4.9152 10.2246 10.2246 10.2358 10.2358 11.8027 11.8027 11.8067 11.8067 k = 0.4583 0.3608 0.3107 ( 2588 PWs) bands (ev): -5.8380 -5.8380 -5.8369 -5.8369 -0.1137 -0.1137 -0.0833 -0.0833 0.1778 0.1778 0.2398 0.2398 0.2718 0.2718 0.3043 0.3043 0.5512 0.5512 0.6194 0.6194 0.7971 0.7971 0.8692 0.8692 1.4511 1.4511 1.4606 1.4606 4.3912 4.3912 4.3960 4.3960 4.9205 4.9205 4.9308 4.9308 10.2813 10.2813 10.2939 10.2939 11.8408 11.8408 11.8455 11.8455 k = 0.4524 0.3712 0.3107 ( 2586 PWs) bands (ev): -5.8346 -5.8346 -5.8334 -5.8334 -0.1112 -0.1112 -0.0763 -0.0763 0.1721 0.1721 0.2406 0.2406 0.2728 0.2728 0.3089 0.3089 0.5462 0.5462 0.6223 0.6223 0.7957 0.7957 0.8760 0.8760 1.4560 1.4560 1.4670 1.4670 4.3220 4.3220 4.3281 4.3281 4.9347 4.9347 4.9450 4.9450 10.3426 10.3426 10.3564 10.3564 11.8859 11.8859 11.8913 11.8913 k = 0.4464 0.3815 0.3107 ( 2586 PWs) bands (ev): -5.8308 -5.8308 -5.8295 -5.8295 -0.1081 -0.1081 -0.0688 -0.0688 0.1666 0.1666 0.2408 0.2408 0.2742 0.2742 0.3137 0.3137 0.5413 0.5413 0.6247 0.6247 0.7949 0.7949 0.8829 0.8829 1.4615 1.4615 1.4740 1.4740 4.2498 4.2498 4.2571 4.2571 4.9477 4.9477 4.9580 4.9580 10.4069 10.4069 10.4219 10.4219 11.9383 11.9383 11.9443 11.9443 k = 0.4405 0.3918 0.3107 ( 2586 PWs) bands (ev): -5.8267 -5.8267 -5.8253 -5.8253 -0.1047 -0.1047 -0.0608 -0.0608 0.1610 0.1610 0.2407 0.2407 0.2759 0.2759 0.3186 0.3186 0.5366 0.5366 0.6265 0.6265 0.7950 0.7950 0.8898 0.8898 1.4674 1.4674 1.4814 1.4814 4.1753 4.1754 4.1837 4.1837 4.9599 4.9599 4.9701 4.9701 10.4729 10.4729 10.4887 10.4887 11.9980 11.9980 12.0048 12.0048 k = 0.4345 0.4021 0.3107 ( 2586 PWs) bands (ev): -5.8224 -5.8224 -5.8208 -5.8208 -0.1009 -0.1009 -0.0525 -0.0525 0.1556 0.1556 0.2403 0.2403 0.2780 0.2780 0.3237 0.3237 0.5321 0.5321 0.6279 0.6279 0.7959 0.7959 0.8967 0.8967 1.4737 1.4737 1.4893 1.4893 4.0993 4.0993 4.1085 4.1085 4.9714 4.9714 4.9814 4.9814 10.5389 10.5389 10.5554 10.5554 12.0651 12.0651 12.0725 12.0725 k = 0.4286 0.4124 0.3107 ( 2590 PWs) bands (ev): -5.8177 -5.8177 -5.8160 -5.8160 -0.0968 -0.0968 -0.0440 -0.0440 0.1504 0.1504 0.2396 0.2396 0.2803 0.2803 0.3288 0.3288 0.5278 0.5278 0.6287 0.6287 0.7976 0.7976 0.9035 0.9035 1.4803 1.4803 1.4975 1.4975 4.0224 4.0224 4.0324 4.0324 4.9822 4.9822 4.9920 4.9920 10.6038 10.6038 10.6208 10.6208 12.1393 12.1393 12.1473 12.1473 k = 0.4226 0.4227 0.3107 ( 2594 PWs) bands (ev): -5.8129 -5.8129 -5.8111 -5.8111 -0.0925 -0.0925 -0.0352 -0.0352 0.1452 0.1452 0.2388 0.2388 0.2827 0.2827 0.3338 0.3338 0.5237 0.5237 0.6291 0.6291 0.8001 0.8001 0.9103 0.9103 1.4871 1.4871 1.5058 1.5058 3.9453 3.9453 3.9560 3.9560 4.9925 4.9925 5.0022 5.0022 10.6663 10.6663 10.6838 10.6838 12.2198 12.2198 12.2284 12.2284 k = 0.4167 0.4330 0.3107 ( 2590 PWs) bands (ev): -5.8079 -5.8079 -5.8060 -5.8060 -0.0880 -0.0880 -0.0263 -0.0263 0.1403 0.1403 0.2380 0.2380 0.2854 0.2854 0.3388 0.3388 0.5198 0.5198 0.6292 0.6292 0.8034 0.8034 0.9170 0.9170 1.4939 1.4939 1.5142 1.5142 3.8690 3.8690 3.8801 3.8801 5.0024 5.0024 5.0118 5.0118 10.7258 10.7258 10.7435 10.7435 12.3054 12.3054 12.3145 12.3145 k = 0.4107 0.4433 0.3107 ( 2592 PWs) bands (ev): -5.8029 -5.8029 -5.8009 -5.8009 -0.0835 -0.0835 -0.0175 -0.0175 0.1355 0.1355 0.2372 0.2372 0.2884 0.2884 0.3436 0.3436 0.5162 0.5162 0.6289 0.6289 0.8074 0.8074 0.9236 0.9236 1.5007 1.5007 1.5224 1.5224 3.7940 3.7940 3.8054 3.8054 5.0117 5.0117 5.0210 5.0210 10.7814 10.7814 10.7993 10.7993 12.3943 12.3943 12.4040 12.4040 k = 0.4048 0.4536 0.3107 ( 2594 PWs) bands (ev): -5.7978 -5.7978 -5.7957 -5.7957 -0.0789 -0.0789 -0.0087 -0.0087 0.1309 0.1309 0.2363 0.2363 0.2915 0.2915 0.3483 0.3483 0.5128 0.5128 0.6283 0.6283 0.8120 0.8120 0.9300 0.9300 1.5071 1.5071 1.5302 1.5302 3.7212 3.7212 3.7326 3.7326 5.0206 5.0206 5.0297 5.0297 10.8329 10.8329 10.8508 10.8508 12.4838 12.4838 12.4943 12.4943 k = 0.3988 0.4639 0.3107 ( 2590 PWs) bands (ev): -5.7927 -5.7927 -5.7905 -5.7905 -0.0743 -0.0743 -0.0001 -0.0001 0.1266 0.1266 0.2355 0.2355 0.2950 0.2950 0.3528 0.3528 0.5097 0.5097 0.6276 0.6276 0.8173 0.8173 0.9362 0.9362 1.5132 1.5132 1.5374 1.5374 3.6512 3.6512 3.6626 3.6626 5.0291 5.0291 5.0380 5.0380 10.8799 10.8799 10.8978 10.8978 12.5707 12.5707 12.5823 12.5823 k = 0.3929 0.4743 0.3107 ( 2586 PWs) bands (ev): -5.7877 -5.7877 -5.7854 -5.7854 -0.0699 -0.0699 0.0082 0.0082 0.1224 0.1224 0.2347 0.2347 0.2986 0.2986 0.3569 0.3569 0.5067 0.5067 0.6269 0.6269 0.8232 0.8232 0.9423 0.9423 1.5187 1.5187 1.5439 1.5439 3.5848 3.5848 3.5960 3.5960 5.0371 5.0371 5.0459 5.0459 10.9223 10.9223 10.9402 10.9402 12.6510 12.6510 12.6642 12.6642 k = 0.3869 0.4846 0.3107 ( 2598 PWs) bands (ev): -5.7829 -5.7829 -5.7805 -5.7805 -0.0657 -0.0657 0.0160 0.0160 0.1186 0.1186 0.2339 0.2339 0.3025 0.3025 0.3606 0.3606 0.5040 0.5040 0.6261 0.6261 0.8295 0.8295 0.9480 0.9480 1.5236 1.5236 1.5494 1.5494 3.5226 3.5226 3.5335 3.5335 5.0446 5.0446 5.0532 5.0532 10.9601 10.9601 10.9779 10.9779 12.7201 12.7201 12.7359 12.7359 k = 0.3810 0.4949 0.3107 ( 2594 PWs) bands (ev): -5.7782 -5.7782 -5.7758 -5.7758 -0.0618 -0.0618 0.0234 0.0234 0.1150 0.1150 0.2332 0.2332 0.3067 0.3067 0.3639 0.3639 0.5014 0.5014 0.6254 0.6254 0.8362 0.8362 0.9534 0.9534 1.5276 1.5276 1.5536 1.5536 3.4653 3.4653 3.4759 3.4759 5.0516 5.0516 5.0600 5.0600 10.9934 10.9934 11.0111 11.0111 12.7744 12.7744 12.7934 12.7934 k = 0.3750 0.5052 0.3107 ( 2594 PWs) bands (ev): -5.7739 -5.7739 -5.7714 -5.7714 -0.0581 -0.0581 0.0300 0.0300 0.1118 0.1118 0.2326 0.2326 0.3111 0.3111 0.3668 0.3668 0.4990 0.4990 0.6247 0.6247 0.8433 0.8433 0.9584 0.9584 1.5308 1.5308 1.5565 1.5565 3.4135 3.4135 3.4237 3.4237 5.0579 5.0579 5.0663 5.0663 11.0221 11.0221 11.0397 11.0397 12.8121 12.8121 12.8348 12.8348 k = 0.3690 0.5155 0.3107 ( 2590 PWs) bands (ev): -5.7699 -5.7699 -5.7673 -5.7673 -0.0549 -0.0549 0.0360 0.0360 0.1089 0.1089 0.2321 0.2321 0.3156 0.3156 0.3692 0.3692 0.4968 0.4968 0.6242 0.6242 0.8505 0.8505 0.9629 0.9629 1.5331 1.5331 1.5579 1.5579 3.3678 3.3678 3.3775 3.3775 5.0637 5.0637 5.0719 5.0719 11.0464 11.0464 11.0638 11.0638 12.8342 12.8342 12.8603 12.8603 k = 0.3631 0.5258 0.3107 ( 2598 PWs) bands (ev): -5.7663 -5.7663 -5.7637 -5.7637 -0.0521 -0.0521 0.0412 0.0412 0.1064 0.1064 0.2316 0.2316 0.3201 0.3201 0.3711 0.3711 0.4947 0.4947 0.6238 0.6238 0.8576 0.8576 0.9668 0.9668 1.5347 1.5347 1.5577 1.5577 3.3285 3.3285 3.3378 3.3378 5.0686 5.0686 5.0767 5.0767 11.0663 11.0663 11.0836 11.0836 12.8440 12.8440 12.8730 12.8730 k = 0.3571 0.5361 0.3107 ( 2602 PWs) bands (ev): -5.7633 -5.7633 -5.7606 -5.7606 -0.0498 -0.0498 0.0454 0.0454 0.1043 0.1043 0.2312 0.2312 0.3243 0.3243 0.3725 0.3725 0.4929 0.4929 0.6235 0.6235 0.8644 0.8644 0.9701 0.9701 1.5356 1.5356 1.5560 1.5560 3.2961 3.2961 3.3050 3.3050 5.0729 5.0729 5.0809 5.0809 11.0820 11.0820 11.0992 11.0992 12.8458 12.8458 12.8770 12.8770 k = 0.3512 0.5464 0.3107 ( 2606 PWs) bands (ev): -5.7608 -5.7608 -5.7581 -5.7581 -0.0479 -0.0479 0.0488 0.0488 0.1027 0.1027 0.2309 0.2309 0.3281 0.3281 0.3735 0.3735 0.4913 0.4913 0.6234 0.6234 0.8705 0.8705 0.9727 0.9727 1.5363 1.5363 1.5531 1.5531 3.2709 3.2709 3.2794 3.2794 5.0762 5.0762 5.0842 5.0842 11.0936 11.0936 11.1108 11.1108 12.8435 12.8435 12.8761 12.8761 k = 0.3452 0.5567 0.3107 ( 2600 PWs) bands (ev): -5.7589 -5.7589 -5.7562 -5.7562 -0.0466 -0.0466 0.0512 0.0512 0.1017 0.1017 0.2307 0.2307 0.3312 0.3312 0.3741 0.3741 0.4900 0.4900 0.6234 0.6234 0.8756 0.8756 0.9746 0.9746 1.5372 1.5372 1.5493 1.5493 3.2529 3.2529 3.2611 3.2611 5.0787 5.0787 5.0866 5.0866 11.1015 11.1015 11.1186 11.1186 12.8399 12.8399 12.8734 12.8734 k = 0.3393 0.5670 0.3107 ( 2604 PWs) bands (ev): -5.7577 -5.7577 -5.7550 -5.7550 -0.0458 -0.0458 0.0525 0.0525 0.1010 0.1010 0.2306 0.2306 0.3332 0.3332 0.3744 0.3744 0.4892 0.4892 0.6234 0.6234 0.8790 0.8790 0.9757 0.9757 1.5386 1.5386 1.5452 1.5452 3.2421 3.2421 3.2503 3.2503 5.0803 5.0803 5.0881 5.0881 11.1060 11.1060 11.1230 11.1230 12.8370 12.8370 12.8710 12.8710 k = 0.3333 0.5774 0.3107 ( 2604 PWs) bands (ev): -5.7573 -5.7573 -5.7546 -5.7546 -0.0456 -0.0456 0.0530 0.0530 0.1008 0.1008 0.2305 0.2305 0.3340 0.3340 0.3745 0.3745 0.4889 0.4889 0.6234 0.6234 0.8802 0.8802 0.9761 0.9761 1.5407 1.5407 1.5419 1.5419 3.2386 3.2386 3.2467 3.2467 5.0808 5.0808 5.0886 5.0886 11.1073 11.1073 11.1244 11.1244 12.8359 12.8359 12.8700 12.8700 k = 0.3333 0.5774 0.3107 ( 2604 PWs) bands (ev): -5.7573 -5.7573 -5.7546 -5.7546 -0.0456 -0.0456 0.0530 0.0530 0.1008 0.1008 0.2305 0.2305 0.3340 0.3340 0.3745 0.3745 0.4889 0.4889 0.6234 0.6234 0.8802 0.8802 0.9761 0.9761 1.5407 1.5407 1.5419 1.5419 3.2386 3.2386 3.2467 3.2467 5.0808 5.0808 5.0886 5.0886 11.1073 11.1073 11.1244 11.1244 12.8359 12.8359 12.8700 12.8700 k = 0.3274 0.5670 0.3107 ( 2604 PWs) bands (ev): -5.7578 -5.7578 -5.7551 -5.7551 -0.0458 -0.0458 0.0526 0.0526 0.1010 0.1010 0.2305 0.2305 0.3332 0.3332 0.3744 0.3744 0.4892 0.4892 0.6234 0.6234 0.8788 0.8788 0.9757 0.9757 1.5385 1.5385 1.5457 1.5457 3.2420 3.2420 3.2502 3.2502 5.0802 5.0802 5.0881 5.0881 11.1061 11.1061 11.1232 11.1232 12.8371 12.8371 12.8710 12.8710 k = 0.3214 0.5567 0.3107 ( 2602 PWs) bands (ev): -5.7591 -5.7591 -5.7564 -5.7564 -0.0466 -0.0466 0.0514 0.0514 0.1014 0.1014 0.2306 0.2306 0.3308 0.3308 0.3739 0.3739 0.4903 0.4903 0.6232 0.6232 0.8745 0.8745 0.9742 0.9742 1.5378 1.5378 1.5524 1.5524 3.2522 3.2522 3.2605 3.2605 5.0786 5.0786 5.0865 5.0865 11.1028 11.1028 11.1199 11.1199 12.8405 12.8405 12.8741 12.8741 k = 0.3155 0.5464 0.3107 ( 2602 PWs) bands (ev): -5.7613 -5.7613 -5.7586 -5.7586 -0.0478 -0.0478 0.0496 0.0496 0.1019 0.1019 0.2308 0.2308 0.3269 0.3269 0.3729 0.3729 0.4919 0.4919 0.6230 0.6230 0.8673 0.8673 0.9715 0.9715 1.5400 1.5400 1.5618 1.5618 3.2687 3.2687 3.2773 3.2773 5.0758 5.0758 5.0838 5.0838 11.0979 11.0979 11.1150 11.1150 12.8457 12.8457 12.8788 12.8788 k = 0.3095 0.5361 0.3107 ( 2594 PWs) bands (ev): -5.7645 -5.7645 -5.7619 -5.7619 -0.0494 -0.0494 0.0472 0.0472 0.1024 0.1024 0.2310 0.2310 0.3217 0.3217 0.3713 0.3713 0.4943 0.4943 0.6226 0.6226 0.8572 0.8572 0.9671 0.9671 1.5458 1.5458 1.5744 1.5744 3.2911 3.2911 3.3001 3.3001 5.0719 5.0719 5.0800 5.0800 11.0919 11.0919 11.1090 11.1090 12.8522 12.8522 12.8844 12.8844 k = 0.3036 0.5258 0.3107 ( 2594 PWs) bands (ev): -5.7688 -5.7688 -5.7662 -5.7662 -0.0514 -0.0514 0.0443 0.0443 0.1027 0.1027 0.2312 0.2312 0.3150 0.3150 0.3689 0.3689 0.4972 0.4972 0.6220 0.6220 0.8448 0.8448 0.9607 0.9607 1.5559 1.5559 1.5903 1.5903 3.3192 3.3192 3.3287 3.3287 5.0669 5.0669 5.0750 5.0750 11.0853 11.0853 11.1025 11.1025 12.8590 12.8590 12.8902 12.8902 k = 0.2976 0.5155 0.3107 ( 2594 PWs) bands (ev): -5.7741 -5.7741 -5.7716 -5.7716 -0.0537 -0.0537 0.0411 0.0411 0.1029 0.1029 0.2314 0.2314 0.3073 0.3073 0.3658 0.3658 0.5005 0.5005 0.6213 0.6213 0.8306 0.8306 0.9522 0.9522 1.5707 1.5707 1.6098 1.6098 3.3523 3.3523 3.3624 3.3624 5.0606 5.0606 5.0689 5.0689 11.0787 11.0787 11.0958 11.0958 12.8653 12.8653 12.8951 12.8951 k = 0.2917 0.5052 0.3107 ( 2590 PWs) bands (ev): -5.7806 -5.7806 -5.7780 -5.7780 -0.0564 -0.0564 0.0375 0.0375 0.1028 0.1028 0.2315 0.2315 0.2984 0.2984 0.3620 0.3620 0.5041 0.5041 0.6203 0.6203 0.8150 0.8150 0.9417 0.9417 1.5904 1.5904 1.6329 1.6329 3.3902 3.3902 3.4010 3.4010 5.0533 5.0533 5.0616 5.0616 11.0724 11.0724 11.0894 11.0894 12.8699 12.8699 12.8981 12.8981 k = 0.2857 0.4949 0.3107 ( 2590 PWs) bands (ev): -5.7881 -5.7881 -5.7856 -5.7856 -0.0593 -0.0593 0.0335 0.0335 0.1024 0.1024 0.2315 0.2315 0.2887 0.2887 0.3575 0.3575 0.5078 0.5078 0.6191 0.6191 0.7986 0.7986 0.9293 0.9293 1.6150 1.6150 1.6596 1.6596 3.4325 3.4325 3.4439 3.4439 5.0448 5.0448 5.0533 5.0533 11.0667 11.0667 11.0838 11.0838 12.8720 12.8720 12.8984 12.8984 k = 0.2798 0.4846 0.3107 ( 2590 PWs) bands (ev): -5.7968 -5.7968 -5.7944 -5.7944 -0.0625 -0.0625 0.0293 0.0293 0.1015 0.1015 0.2314 0.2314 0.2782 0.2782 0.3525 0.3525 0.5115 0.5115 0.6178 0.6178 0.7818 0.7818 0.9155 0.9155 1.6443 1.6443 1.6898 1.6898 3.4788 3.4788 3.4909 3.4909 5.0352 5.0352 5.0439 5.0439 11.0621 11.0621 11.0791 11.0791 12.8707 12.8707 12.8954 12.8954 k = 0.2738 0.4743 0.3107 ( 2590 PWs) bands (ev): -5.8066 -5.8066 -5.8042 -5.8042 -0.0659 -0.0659 0.0248 0.0248 0.1003 0.1003 0.2310 0.2310 0.2672 0.2672 0.3470 0.3470 0.5150 0.5150 0.6163 0.6163 0.7651 0.7651 0.9005 0.9005 1.6781 1.6781 1.7235 1.7235 3.5287 3.5287 3.5415 3.5415 5.0246 5.0246 5.0335 5.0335 11.0587 11.0587 11.0756 11.0756 12.8657 12.8657 12.8885 12.8885 k = 0.2679 0.4639 0.3107 ( 2588 PWs) bands (ev): -5.8176 -5.8176 -5.8153 -5.8153 -0.0695 -0.0695 0.0201 0.0201 0.0986 0.0986 0.2300 0.2300 0.2561 0.2561 0.3411 0.3411 0.5184 0.5184 0.6146 0.6146 0.7489 0.7489 0.8848 0.8848 1.7161 1.7161 1.7607 1.7607 3.5820 3.5820 3.5954 3.5954 5.0130 5.0130 5.0221 5.0221 11.0568 11.0568 11.0736 11.0736 12.8566 12.8566 12.8777 12.8777 k = 0.2619 0.4536 0.3107 ( 2588 PWs) bands (ev): -5.8297 -5.8297 -5.8274 -5.8274 -0.0732 -0.0732 0.0152 0.0152 0.0965 0.0965 0.2272 0.2272 0.2460 0.2460 0.3350 0.3350 0.5214 0.5214 0.6128 0.6128 0.7333 0.7333 0.8686 0.8686 1.7580 1.7580 1.8011 1.8011 3.6383 3.6383 3.6523 3.6523 5.0006 5.0006 5.0099 5.0099 11.0564 11.0564 11.0732 11.0732 12.8435 12.8435 12.8632 12.8632 k = 0.2560 0.4433 0.3107 ( 2576 PWs) bands (ev): -5.8429 -5.8429 -5.8407 -5.8407 -0.0770 -0.0770 0.0102 0.0102 0.0939 0.0939 0.2207 0.2207 0.2393 0.2393 0.3287 0.3287 0.5241 0.5241 0.6110 0.6110 0.7187 0.7187 0.8524 0.8524 1.8036 1.8036 1.8447 1.8447 3.6973 3.6973 3.7119 3.7119 4.9874 4.9874 4.9970 4.9970 11.0577 11.0577 11.0744 11.0744 12.8268 12.8268 12.8454 12.8454 k = 0.2500 0.4330 0.3107 ( 2574 PWs) bands (ev): -5.8572 -5.8572 -5.8550 -5.8550 -0.0809 -0.0809 0.0050 0.0050 0.0907 0.0907 0.2102 0.2102 0.2361 0.2361 0.3223 0.3223 0.5265 0.5265 0.6089 0.6089 0.7051 0.7051 0.8364 0.8364 1.8525 1.8525 1.8914 1.8914 3.7587 3.7587 3.7738 3.7738 4.9736 4.9736 4.9834 4.9834 11.0608 11.0608 11.0774 11.0774 12.8070 12.8070 12.8248 12.8248 k = 0.2440 0.4227 0.3107 ( 2574 PWs) bands (ev): -5.8725 -5.8725 -5.8705 -5.8705 -0.0849 -0.0849 -0.0003 -0.0003 0.0871 0.0871 0.1979 0.1979 0.2344 0.2344 0.3159 0.3159 0.5285 0.5285 0.6068 0.6068 0.6926 0.6926 0.8207 0.8207 1.9046 1.9046 1.9410 1.9410 3.8223 3.8223 3.8378 3.8378 4.9592 4.9592 4.9694 4.9694 11.0656 11.0656 11.0821 11.0821 12.7846 12.7846 12.8017 12.8017 k = 0.2381 0.4124 0.3107 ( 2578 PWs) bands (ev): -5.8889 -5.8889 -5.8869 -5.8869 -0.0889 -0.0889 -0.0056 -0.0056 0.0831 0.0831 0.1851 0.1851 0.2330 0.2330 0.3095 0.3095 0.5301 0.5301 0.6046 0.6046 0.6813 0.6813 0.8054 0.8054 1.9596 1.9596 1.9934 1.9934 3.8877 3.8877 3.9036 3.9036 4.9445 4.9445 4.9550 4.9550 11.0721 11.0721 11.0886 11.0886 12.7600 12.7600 12.7766 12.7766 k = 0.2321 0.4021 0.3107 ( 2580 PWs) bands (ev): -5.9062 -5.9062 -5.9043 -5.9043 -0.0929 -0.0929 -0.0110 -0.0110 0.0785 0.0785 0.1723 0.1723 0.2317 0.2317 0.3031 0.3031 0.5314 0.5314 0.6023 0.6023 0.6711 0.6711 0.7908 0.7908 2.0173 2.0173 2.0485 2.0485 3.9548 3.9548 3.9710 3.9710 4.9296 4.9296 4.9405 4.9405 11.0804 11.0804 11.0968 11.0968 12.7336 12.7336 12.7497 12.7497 k = 0.2262 0.3918 0.3107 ( 2580 PWs) bands (ev): -5.9245 -5.9245 -5.9226 -5.9226 -0.0968 -0.0968 -0.0164 -0.0164 0.0736 0.0736 0.1597 0.1597 0.2302 0.2302 0.2968 0.2968 0.5323 0.5323 0.5999 0.5999 0.6620 0.6620 0.7768 0.7768 2.0775 2.0775 2.1062 2.1062 4.0232 4.0232 4.0396 4.0396 4.9148 4.9148 4.9260 4.9260 11.0903 11.0903 11.1066 11.1066 12.7057 12.7057 12.7211 12.7211 k = 0.2202 0.3815 0.3107 ( 2584 PWs) bands (ev): -5.9436 -5.9436 -5.9418 -5.9418 -0.1007 -0.1007 -0.0218 -0.0218 0.0682 0.0682 0.1475 0.1475 0.2284 0.2284 0.2905 0.2905 0.5330 0.5330 0.5974 0.5974 0.6540 0.6540 0.7636 0.7636 2.1400 2.1400 2.1662 2.1662 4.0927 4.0927 4.1091 4.1091 4.9002 4.9002 4.9119 4.9119 11.1017 11.1017 11.1180 11.1180 12.6761 12.6761 12.6908 12.6908 k = 0.2143 0.3712 0.3107 ( 2586 PWs) bands (ev): -5.9635 -5.9635 -5.9617 -5.9617 -0.1045 -0.1045 -0.0272 -0.0272 0.0625 0.0625 0.1358 0.1358 0.2264 0.2264 0.2843 0.2843 0.5335 0.5335 0.5949 0.5949 0.6470 0.6470 0.7511 0.7511 2.2047 2.2047 2.2285 2.2285 4.1630 4.1630 4.1793 4.1793 4.8862 4.8862 4.8984 4.8984 11.1146 11.1146 11.1309 11.1309 12.6449 12.6449 12.6587 12.6587 k = 0.2083 0.3608 0.3107 ( 2586 PWs) bands (ev): -5.9841 -5.9841 -5.9824 -5.9824 -0.1081 -0.1081 -0.0324 -0.0324 0.0564 0.0564 0.1247 0.1247 0.2242 0.2242 0.2782 0.2782 0.5337 0.5337 0.5924 0.5924 0.6410 0.6410 0.7393 0.7393 2.2712 2.2712 2.2928 2.2928 4.2337 4.2337 4.2497 4.2497 4.8730 4.8730 4.8859 4.8859 11.1289 11.1289 11.1452 11.1452 12.6118 12.6118 12.6245 12.6245 k = 0.2024 0.3505 0.3107 ( 2582 PWs) bands (ev): -6.0053 -6.0053 -6.0037 -6.0037 -0.1115 -0.1115 -0.0376 -0.0376 0.0500 0.0500 0.1143 0.1143 0.2217 0.2217 0.2722 0.2722 0.5338 0.5338 0.5899 0.5899 0.6357 0.6357 0.7283 0.7283 2.3395 2.3395 2.3589 2.3589 4.3044 4.3044 4.3199 4.3199 4.8611 4.8611 4.8748 4.8748 11.1445 11.1445 11.1609 11.1609 12.5765 12.5765 12.5880 12.5880 k = 0.1964 0.3402 0.3107 ( 2582 PWs) bands (ev): -6.0271 -6.0271 -6.0256 -6.0256 -0.1147 -0.1147 -0.0426 -0.0426 0.0434 0.0434 0.1045 0.1045 0.2189 0.2189 0.2662 0.2662 0.5337 0.5337 0.5874 0.5874 0.6312 0.6312 0.7180 0.7180 2.4091 2.4091 2.4266 2.4266 4.3746 4.3746 4.3894 4.3894 4.8511 4.8511 4.8658 4.8658 11.1613 11.1613 11.1779 11.1779 12.5385 12.5385 12.5488 12.5488 k = 0.1905 0.3299 0.3107 ( 2584 PWs) bands (ev): -6.0494 -6.0494 -6.0479 -6.0479 -0.1177 -0.1177 -0.0475 -0.0475 0.0367 0.0367 0.0954 0.0954 0.2159 0.2159 0.2603 0.2603 0.5336 0.5336 0.5850 0.5850 0.6274 0.6274 0.7084 0.7084 2.4800 2.4800 2.4956 2.4956 4.4436 4.4436 4.4574 4.4574 4.8436 4.8436 4.8597 4.8597 11.1792 11.1792 11.1960 11.1960 12.4975 12.4975 12.5069 12.5069 k = 0.1845 0.3196 0.3107 ( 2580 PWs) bands (ev): -6.0721 -6.0721 -6.0706 -6.0706 -0.1204 -0.1204 -0.0523 -0.0523 0.0299 0.0299 0.0868 0.0868 0.2126 0.2126 0.2543 0.2543 0.5334 0.5334 0.5827 0.5827 0.6241 0.6241 0.6994 0.6994 2.5517 2.5517 2.5657 2.5657 4.5102 4.5102 4.5228 4.5228 4.8398 4.8398 4.8578 4.8578 11.1980 11.1980 11.2151 11.2151 12.4530 12.4530 12.4624 12.4624 k = 0.1786 0.3093 0.3107 ( 2588 PWs) bands (ev): -6.0951 -6.0951 -6.0936 -6.0936 -0.1229 -0.1229 -0.0569 -0.0569 0.0232 0.0232 0.0786 0.0786 0.2090 0.2090 0.2484 0.2484 0.5332 0.5332 0.5805 0.5805 0.6213 0.6213 0.6911 0.6911 2.6239 2.6239 2.6364 2.6364 4.5726 4.5726 4.5838 4.5838 4.8415 4.8415 4.8622 4.8622 11.2175 11.2175 11.2351 11.2351 12.4049 12.4049 12.4155 12.4155 k = 0.1726 0.2990 0.3107 ( 2588 PWs) bands (ev): -6.1183 -6.1183 -6.1169 -6.1169 -0.1251 -0.1251 -0.0613 -0.0613 0.0165 0.0165 0.0709 0.0709 0.2054 0.2054 0.2425 0.2425 0.5329 0.5329 0.5785 0.5785 0.6189 0.6189 0.6833 0.6833 2.6963 2.6963 2.7074 2.7074 4.6275 4.6275 4.6380 4.6380 4.8519 4.8519 4.8758 4.8758 11.2375 11.2375 11.2559 11.2559 12.3535 12.3535 12.3663 12.3663 k = 0.1667 0.2887 0.3107 ( 2584 PWs) bands (ev): -6.1416 -6.1416 -6.1403 -6.1403 -0.1269 -0.1269 -0.0655 -0.0655 0.0101 0.0101 0.0635 0.0635 0.2015 0.2015 0.2367 0.2367 0.5327 0.5327 0.5767 0.5767 0.6168 0.6168 0.6761 0.6761 2.7684 2.7684 2.7783 2.7783 4.6714 4.6714 4.6823 4.6823 4.8747 4.8747 4.9016 4.9016 11.2577 11.2577 11.2769 11.2769 12.2995 12.2995 12.3153 12.3153 k = 0.1607 0.2784 0.3107 ( 2580 PWs) bands (ev): -6.1650 -6.1650 -6.1637 -6.1637 -0.1284 -0.1284 -0.0695 -0.0695 0.0039 0.0039 0.0564 0.0564 0.1976 0.1976 0.2309 0.2309 0.5325 0.5325 0.5751 0.5751 0.6150 0.6150 0.6695 0.6695 2.8398 2.8398 2.8487 2.8487 4.7035 4.7035 4.7152 4.7152 4.9122 4.9122 4.9405 4.9405 11.2774 11.2774 11.2979 11.2979 12.2438 12.2438 12.2630 12.2630 k = 0.1548 0.2681 0.3107 ( 2580 PWs) bands (ev): -6.1883 -6.1883 -6.1871 -6.1871 -0.1297 -0.1297 -0.0732 -0.0732 -0.0020 -0.0020 0.0495 0.0495 0.1935 0.1935 0.2250 0.2250 0.5323 0.5323 0.5736 0.5736 0.6135 0.6135 0.6633 0.6633 2.9100 2.9100 2.9179 2.9179 4.7271 4.7271 4.7390 4.7390 4.9616 4.9616 4.9897 4.9897 11.2960 11.2960 11.3180 11.3180 12.1876 12.1876 12.2104 12.2104 k = 0.1488 0.2577 0.3107 ( 2584 PWs) bands (ev): -6.2116 -6.2116 -6.2103 -6.2103 -0.1306 -0.1306 -0.0768 -0.0768 -0.0077 -0.0077 0.0427 0.0427 0.1894 0.1894 0.2192 0.2192 0.5322 0.5322 0.5724 0.5724 0.6122 0.6122 0.6575 0.6575 2.9784 2.9784 2.9855 2.9855 4.7469 4.7469 4.7588 4.7588 5.0181 5.0181 5.0452 5.0452 11.3124 11.3124 11.3360 11.3360 12.1325 12.1325 12.1591 12.1591 k = 0.1429 0.2474 0.3107 ( 2584 PWs) bands (ev): -6.2346 -6.2346 -6.2334 -6.2334 -0.1312 -0.1312 -0.0801 -0.0801 -0.0130 -0.0130 0.0360 0.0360 0.1854 0.1854 0.2135 0.2135 0.5322 0.5322 0.5713 0.5713 0.6111 0.6111 0.6522 0.6522 3.0445 3.0445 3.0508 3.0508 4.7664 4.7664 4.7784 4.7784 5.0780 5.0780 5.1038 5.1038 11.3249 11.3249 11.3504 11.3504 12.0806 12.0806 12.1110 12.1110 k = 0.1369 0.2371 0.3107 ( 2588 PWs) bands (ev): -6.2573 -6.2573 -6.2562 -6.2562 -0.1316 -0.1316 -0.0832 -0.0832 -0.0181 -0.0181 0.0293 0.0293 0.1813 0.1813 0.2079 0.2079 0.5322 0.5322 0.5704 0.5704 0.6101 0.6101 0.6472 0.6472 3.1077 3.1077 3.1133 3.1133 4.7881 4.7881 4.8002 4.8002 5.1389 5.1389 5.1635 5.1635 11.3314 11.3314 11.3587 11.3587 12.0347 12.0347 12.0685 12.0685 k = 0.1310 0.2268 0.3107 ( 2592 PWs) bands (ev): -6.2797 -6.2797 -6.2786 -6.2786 -0.1316 -0.1316 -0.0861 -0.0861 -0.0229 -0.0229 0.0227 0.0227 0.1773 0.1773 0.2023 0.2023 0.5322 0.5322 0.5696 0.5696 0.6092 0.6092 0.6426 0.6426 3.1674 3.1674 3.1724 3.1724 4.8135 4.8135 4.8258 4.8258 5.1996 5.1996 5.2230 5.2230 11.3294 11.3294 11.3579 11.3579 11.9982 11.9982 12.0346 12.0346 k = 0.1250 0.2165 0.3107 ( 2592 PWs) bands (ev): -6.3016 -6.3016 -6.3005 -6.3005 -0.1314 -0.1314 -0.0887 -0.0887 -0.0275 -0.0275 0.0162 0.0162 0.1734 0.1734 0.1969 0.1969 0.5324 0.5324 0.5689 0.5689 0.6085 0.6085 0.6383 0.6383 3.2232 3.2232 3.2276 3.2276 4.8435 4.8435 4.8561 4.8561 5.2594 5.2594 5.2817 5.2817 11.3163 11.3163 11.3448 11.3448 11.9746 11.9746 12.0122 12.0122 k = 0.1190 0.2062 0.3107 ( 2592 PWs) bands (ev): -6.3230 -6.3230 -6.3219 -6.3219 -0.1310 -0.1310 -0.0911 -0.0911 -0.0317 -0.0317 0.0097 0.0097 0.1696 0.1696 0.1916 0.1916 0.5327 0.5327 0.5684 0.5684 0.6080 0.6080 0.6344 0.6344 3.2745 3.2745 3.2783 3.2783 4.8789 4.8789 4.8917 4.8917 5.3177 5.3177 5.3390 5.3390 11.2903 11.2903 11.3173 11.3173 11.9663 11.9663 12.0035 12.0035 k = 0.1131 0.1959 0.3107 ( 2592 PWs) bands (ev): -6.3438 -6.3438 -6.3428 -6.3428 -0.1303 -0.1303 -0.0933 -0.0933 -0.0358 -0.0358 0.0033 0.0033 0.1659 0.1659 0.1865 0.1865 0.5330 0.5330 0.5680 0.5680 0.6074 0.6074 0.6307 0.6307 3.3212 3.3212 3.3244 3.3244 4.9198 4.9198 4.9329 4.9329 5.3742 5.3742 5.3944 5.3944 11.2509 11.2509 11.2752 11.2752 11.9738 11.9738 12.0091 12.0091 k = 0.1071 0.1856 0.3107 ( 2596 PWs) bands (ev): -6.3639 -6.3639 -6.3630 -6.3630 -0.1295 -0.1295 -0.0952 -0.0952 -0.0396 -0.0396 -0.0031 -0.0031 0.1624 0.1624 0.1816 0.1816 0.5334 0.5334 0.5676 0.5676 0.6070 0.6070 0.6273 0.6273 3.3629 3.3629 3.3657 3.3657 4.9664 4.9664 4.9798 4.9798 5.4286 5.4286 5.4478 5.4478 11.1992 11.1992 11.2202 11.2202 11.9956 11.9956 12.0282 12.0282 k = 0.1012 0.1753 0.3107 ( 2592 PWs) bands (ev): -6.3834 -6.3834 -6.3824 -6.3824 -0.1284 -0.1284 -0.0969 -0.0969 -0.0432 -0.0432 -0.0094 -0.0094 0.1591 0.1591 0.1768 0.1768 0.5340 0.5340 0.5673 0.5673 0.6067 0.6067 0.6243 0.6243 3.3997 3.3997 3.4020 3.4020 5.0186 5.0186 5.0321 5.0321 5.4807 5.4807 5.4989 5.4989 11.1372 11.1372 11.1547 11.1547 12.0295 12.0295 12.0591 12.0591 k = 0.0952 0.1650 0.3107 ( 2592 PWs) bands (ev): -6.4020 -6.4020 -6.4011 -6.4011 -0.1272 -0.1272 -0.0985 -0.0985 -0.0466 -0.0466 -0.0157 -0.0157 0.1559 0.1559 0.1723 0.1723 0.5346 0.5346 0.5670 0.5670 0.6064 0.6064 0.6214 0.6214 3.4316 3.4316 3.4336 3.4336 5.0759 5.0759 5.0895 5.0895 5.5303 5.5303 5.5475 5.5475 11.0672 11.0672 11.0815 11.0815 12.0732 12.0732 12.0998 12.0998 k = 0.0893 0.1546 0.3107 ( 2596 PWs) bands (ev): -6.4198 -6.4198 -6.4190 -6.4190 -0.1259 -0.1259 -0.0998 -0.0998 -0.0499 -0.0499 -0.0218 -0.0218 0.1529 0.1529 0.1680 0.1680 0.5353 0.5353 0.5667 0.5667 0.6061 0.6061 0.6188 0.6188 3.4591 3.4591 3.4607 3.4607 5.1378 5.1378 5.1514 5.1514 5.5774 5.5774 5.5935 5.5935 10.9912 10.9912 11.0026 11.0026 12.1247 12.1247 12.1487 12.1487 k = 0.0833 0.1443 0.3107 ( 2592 PWs) bands (ev): -6.4367 -6.4367 -6.4359 -6.4359 -0.1244 -0.1244 -0.1009 -0.1009 -0.0530 -0.0530 -0.0278 -0.0278 0.1502 0.1502 0.1640 0.1640 0.5361 0.5361 0.5664 0.5664 0.6059 0.6059 0.6165 0.6165 3.4822 3.4822 3.4836 3.4836 5.2035 5.2035 5.2170 5.2170 5.6217 5.6217 5.6368 5.6368 10.9109 10.9109 10.9199 10.9199 12.1826 12.1826 12.2042 12.2042 k = 0.0774 0.1340 0.3107 ( 2596 PWs) bands (ev): -6.4527 -6.4527 -6.4519 -6.4519 -0.1228 -0.1228 -0.1018 -0.1018 -0.0560 -0.0560 -0.0336 -0.0336 0.1476 0.1476 0.1602 0.1602 0.5370 0.5370 0.5661 0.5661 0.6057 0.6057 0.6143 0.6143 3.5016 3.5016 3.5027 3.5027 5.2721 5.2721 5.2854 5.2854 5.6632 5.6632 5.6773 5.6773 10.8279 10.8279 10.8349 10.8349 12.2457 12.2457 12.2653 12.2653 k = 0.0714 0.1237 0.3107 ( 2596 PWs) bands (ev): -6.4676 -6.4676 -6.4669 -6.4669 -0.1212 -0.1212 -0.1025 -0.1025 -0.0588 -0.0588 -0.0393 -0.0393 0.1452 0.1452 0.1566 0.1566 0.5379 0.5379 0.5657 0.5657 0.6055 0.6055 0.6124 0.6124 3.5176 3.5176 3.5185 3.5185 5.3427 5.3427 5.3557 5.3557 5.7019 5.7019 5.7149 5.7149 10.7435 10.7435 10.7489 10.7489 12.3132 12.3132 12.3310 12.3310 k = 0.0655 0.1134 0.3107 ( 2592 PWs) bands (ev): -6.4815 -6.4815 -6.4809 -6.4809 -0.1195 -0.1195 -0.1030 -0.1030 -0.0615 -0.0615 -0.0448 -0.0448 0.1431 0.1431 0.1534 0.1534 0.5390 0.5390 0.5652 0.5652 0.6054 0.6054 0.6108 0.6108 3.5307 3.5307 3.5314 3.5314 5.4141 5.4141 5.4267 5.4267 5.7376 5.7376 5.7496 5.7496 10.6590 10.6590 10.6630 10.6630 12.3843 12.3843 12.4005 12.4005 k = 0.0595 0.1031 0.3107 ( 2584 PWs) bands (ev): -6.4944 -6.4944 -6.4938 -6.4938 -0.1177 -0.1177 -0.1032 -0.1032 -0.0640 -0.0640 -0.0500 -0.0500 0.1412 0.1412 0.1504 0.1504 0.5401 0.5401 0.5646 0.5646 0.6053 0.6053 0.6094 0.6094 3.5413 3.5413 3.5418 3.5418 5.4853 5.4853 5.4973 5.4974 5.7704 5.7704 5.7814 5.7814 10.5757 10.5757 10.5786 10.5786 12.4582 12.4582 12.4730 12.4730 k = 0.0536 0.0928 0.3107 ( 2580 PWs) bands (ev): -6.5061 -6.5061 -6.5055 -6.5055 -0.1160 -0.1160 -0.1033 -0.1033 -0.0665 -0.0665 -0.0550 -0.0550 0.1395 0.1395 0.1476 0.1476 0.5413 0.5413 0.5640 0.5640 0.6051 0.6051 0.6082 0.6082 3.5497 3.5497 3.5501 3.5501 5.5550 5.5550 5.5664 5.5664 5.8003 5.8003 5.8101 5.8101 10.4947 10.4947 10.4968 10.4968 12.5343 12.5343 12.5478 12.5478 k = 0.0476 0.0825 0.3107 ( 2584 PWs) bands (ev): -6.5167 -6.5167 -6.5162 -6.5162 -0.1142 -0.1142 -0.1032 -0.1032 -0.0688 -0.0688 -0.0597 -0.0597 0.1380 0.1380 0.1451 0.1451 0.5425 0.5425 0.5631 0.5631 0.6050 0.6050 0.6072 0.6072 3.5563 3.5563 3.5567 3.5567 5.6221 5.6221 5.6327 5.6327 5.8271 5.8271 5.8359 5.8359 10.4173 10.4173 10.4189 10.4189 12.6119 12.6119 12.6241 12.6241 k = 0.0417 0.0722 0.3107 ( 2584 PWs) bands (ev): -6.5261 -6.5261 -6.5256 -6.5256 -0.1125 -0.1125 -0.1029 -0.1029 -0.0711 -0.0711 -0.0641 -0.0641 0.1367 0.1367 0.1429 0.1429 0.5438 0.5438 0.5622 0.5622 0.6049 0.6049 0.6063 0.6063 3.5615 3.5615 3.5618 3.5618 5.6851 5.6851 5.6948 5.6948 5.8511 5.8511 5.8588 5.8588 10.3448 10.3448 10.3461 10.3461 12.6900 12.6900 12.7011 12.7011 k = 0.0357 0.0619 0.3107 ( 2580 PWs) bands (ev): -6.5342 -6.5342 -6.5339 -6.5339 -0.1108 -0.1108 -0.1025 -0.1025 -0.0731 -0.0731 -0.0682 -0.0682 0.1357 0.1357 0.1409 0.1409 0.5451 0.5451 0.5612 0.5612 0.6048 0.6048 0.6057 0.6057 3.5655 3.5655 3.5658 3.5658 5.7430 5.7430 5.7515 5.7515 5.8722 5.8722 5.8788 5.8788 10.2785 10.2785 10.2797 10.2797 12.7678 12.7678 12.7776 12.7776 k = 0.0298 0.0515 0.3107 ( 2588 PWs) bands (ev): -6.5412 -6.5412 -6.5409 -6.5409 -0.1091 -0.1091 -0.1020 -0.1020 -0.0751 -0.0751 -0.0718 -0.0718 0.1349 0.1349 0.1392 0.1392 0.5465 0.5465 0.5601 0.5601 0.6046 0.6046 0.6051 0.6051 3.5686 3.5686 3.5688 3.5688 5.7941 5.7941 5.8014 5.8014 5.8907 5.8907 5.8961 5.8961 10.2197 10.2197 10.2208 10.2208 12.8437 12.8437 12.8524 12.8524 k = 0.0238 0.0412 0.3107 ( 2594 PWs) bands (ev): -6.5469 -6.5469 -6.5467 -6.5467 -0.1074 -0.1074 -0.1015 -0.1015 -0.0770 -0.0770 -0.0750 -0.0750 0.1342 0.1342 0.1377 0.1377 0.5479 0.5479 0.5589 0.5589 0.6045 0.6045 0.6048 0.6048 3.5708 3.5708 3.5710 3.5710 5.8372 5.8372 5.8430 5.8430 5.9069 5.9069 5.9109 5.9109 10.1696 10.1696 10.1706 10.1706 12.9159 12.9159 12.9232 12.9232 k = 0.0179 0.0309 0.3107 ( 2598 PWs) bands (ev): -6.5514 -6.5514 -6.5512 -6.5512 -0.1059 -0.1059 -0.1012 -0.1012 -0.0785 -0.0785 -0.0776 -0.0776 0.1339 0.1339 0.1364 0.1364 0.5493 0.5493 0.5576 0.5576 0.6044 0.6044 0.6045 0.6045 3.5724 3.5724 3.5725 3.5725 5.8706 5.8706 5.8746 5.8746 5.9214 5.9214 5.9239 5.9239 10.1294 10.1294 10.1303 10.1303 12.9808 12.9808 12.9864 12.9864 k = 0.0119 0.0206 0.3107 ( 2600 PWs) bands (ev): -6.5546 -6.5546 -6.5544 -6.5544 -0.1044 -0.1044 -0.1011 -0.1011 -0.0798 -0.0798 -0.0795 -0.0795 0.1337 0.1337 0.1354 0.1354 0.5507 0.5507 0.5563 0.5563 0.6043 0.6043 0.6043 0.6043 3.5735 3.5735 3.5736 3.5736 5.8932 5.8932 5.8953 5.8953 5.9342 5.9342 5.9352 5.9352 10.1001 10.1001 10.1007 10.1007 13.0319 13.0319 13.0350 13.0350 k = 0.0060 0.0103 0.3107 ( 2600 PWs) bands (ev): -6.5565 -6.5565 -6.5564 -6.5564 -0.1030 -0.1030 -0.1013 -0.1013 -0.0807 -0.0807 -0.0806 -0.0806 0.1338 0.1338 0.1347 0.1347 0.5521 0.5521 0.5550 0.5550 0.6042 0.6042 0.6042 0.6042 3.5741 3.5741 3.5741 3.5741 5.9054 5.9054 5.9062 5.9062 5.9436 5.9436 5.9438 5.9438 10.0822 10.0822 10.0825 10.0825 13.0599 13.0599 13.0607 13.0607 k = 0.0000 0.0000 0.3107 ( 2592 PWs) bands (ev): -6.5571 -6.5571 -6.5571 -6.5571 -0.1020 -0.1020 -0.1020 -0.1020 -0.0809 -0.0809 -0.0809 -0.0809 0.1342 0.1342 0.1342 0.1342 0.5536 0.5536 0.5536 0.5536 0.6042 0.6042 0.6042 0.6042 3.5743 3.5743 3.5743 3.5743 5.9093 5.9093 5.9093 5.9093 5.9471 5.9471 5.9471 5.9471 10.0763 10.0763 10.0763 10.0763 13.0669 13.0669 13.0669 13.0669 k = 0.5000 0.2887 0.3107 ( 2576 PWs) bands (ev): -5.8493 -5.8493 -5.8493 -5.8493 -0.1150 -0.1150 -0.1150 -0.1150 0.2164 0.2164 0.2164 0.2164 0.2794 0.2794 0.2794 0.2794 0.5885 0.5885 0.5885 0.5885 0.8248 0.8248 0.8248 0.8248 1.4365 1.4365 1.4365 1.4365 4.7220 4.7220 4.7220 4.7220 4.7951 4.7951 4.7951 4.7951 10.0515 10.0515 10.0515 10.0515 11.7030 11.7030 11.7030 11.7030 k = 0.5000 0.2887 0.2988 ( 2580 PWs) bands (ev): -5.8608 -5.8608 -5.8379 -5.8379 -0.1191 -0.1191 -0.1100 -0.1100 0.2104 0.2104 0.2222 0.2222 0.2766 0.2766 0.2829 0.2829 0.5846 0.5846 0.5925 0.5925 0.8207 0.8207 0.8286 0.8286 1.4110 1.4110 1.4640 1.4640 4.6767 4.6767 4.7287 4.7287 4.7685 4.7685 4.8548 4.8548 10.0059 10.0059 10.0972 10.0972 11.6812 11.6812 11.7359 11.7359 k = 0.5000 0.2887 0.2868 ( 2576 PWs) bands (ev): -5.8723 -5.8723 -5.8267 -5.8267 -0.1225 -0.1225 -0.1042 -0.1042 0.2042 0.2042 0.2274 0.2274 0.2747 0.2747 0.2870 0.2870 0.5808 0.5808 0.5965 0.5965 0.8165 0.8165 0.8320 0.8320 1.3879 1.3879 1.4934 1.4934 4.6314 4.6314 4.6584 4.6584 4.8141 4.8141 4.9081 4.9081 9.9628 9.9628 10.1405 10.1405 11.6725 11.6725 11.7777 11.7777 k = 0.5000 0.2887 0.2749 ( 2576 PWs) bands (ev): -5.8838 -5.8838 -5.8156 -5.8156 -0.1252 -0.1252 -0.0975 -0.0975 0.1980 0.1980 0.2317 0.2317 0.2738 0.2738 0.2918 0.2918 0.5770 0.5770 0.6006 0.6006 0.8120 0.8120 0.8351 0.8351 1.3671 1.3671 1.5246 1.5246 4.5782 4.5782 4.5917 4.5917 4.8601 4.8601 4.9544 4.9544 9.9241 9.9241 10.1792 10.1792 11.6792 11.6792 11.8265 11.8265 k = 0.5000 0.2887 0.2629 ( 2576 PWs) bands (ev): -5.8953 -5.8953 -5.8048 -5.8048 -0.1271 -0.1271 -0.0901 -0.0901 0.1918 0.1918 0.2350 0.2350 0.2740 0.2740 0.2972 0.2972 0.5733 0.5733 0.6046 0.6046 0.8072 0.8072 0.8377 0.8377 1.3489 1.3489 1.5574 1.5574 4.5006 4.5006 4.5461 4.5461 4.9061 4.9061 4.9932 4.9932 9.8914 9.8914 10.2110 10.2110 11.7027 11.7027 11.8802 11.8802 k = 0.5000 0.2887 0.2510 ( 2572 PWs) bands (ev): -5.9066 -5.9066 -5.7942 -5.7942 -0.1284 -0.1284 -0.0819 -0.0819 0.1859 0.1859 0.2370 0.2370 0.2756 0.2756 0.3032 0.3032 0.5696 0.5696 0.6087 0.6087 0.8023 0.8023 0.8397 0.8397 1.3335 1.3335 1.5917 1.5917 4.4176 4.4176 4.5034 4.5034 4.9517 4.9517 5.0243 5.0243 9.8662 9.8662 10.2345 10.2345 11.7442 11.7442 11.9372 11.9372 k = 0.5000 0.2887 0.2390 ( 2586 PWs) bands (ev): -5.9179 -5.9179 -5.7839 -5.7839 -0.1291 -0.1291 -0.0730 -0.0730 0.1801 0.1801 0.2378 0.2378 0.2781 0.2781 0.3097 0.3097 0.5660 0.5660 0.6127 0.6127 0.7972 0.7972 0.8411 0.8411 1.3210 1.3210 1.6275 1.6275 4.3316 4.3316 4.4621 4.4621 4.9965 4.9965 5.0478 5.0478 9.8494 9.8494 10.2492 10.2492 11.8037 11.8037 11.9956 11.9956 k = 0.5000 0.2887 0.2271 ( 2586 PWs) bands (ev): -5.9289 -5.9289 -5.7740 -5.7740 -0.1293 -0.1293 -0.0634 -0.0634 0.1746 0.1746 0.2378 0.2378 0.2813 0.2813 0.3168 0.3168 0.5624 0.5624 0.6167 0.6167 0.7919 0.7919 0.8419 0.8419 1.3117 1.3117 1.6644 1.6644 4.2434 4.2434 4.4220 4.4220 5.0389 5.0389 5.0651 5.0651 9.8418 9.8418 10.2553 10.2553 11.8805 11.8805 12.0536 12.0536 k = 0.5000 0.2887 0.2151 ( 2588 PWs) bands (ev): -5.9398 -5.9398 -5.7644 -5.7644 -0.1290 -0.1290 -0.0532 -0.0532 0.1694 0.1694 0.2373 0.2373 0.2850 0.2850 0.3244 0.3244 0.5589 0.5589 0.6207 0.6207 0.7863 0.7863 0.8419 0.8419 1.3057 1.3057 1.7025 1.7025 4.1536 4.1536 4.3832 4.3832 5.0633 5.0633 5.0918 5.0918 9.8437 9.8437 10.2537 10.2537 11.9731 11.9731 12.1092 12.1092 k = 0.5000 0.2887 0.2032 ( 2588 PWs) bands (ev): -5.9503 -5.9503 -5.7552 -5.7552 -0.1283 -0.1283 -0.0426 -0.0426 0.1646 0.1646 0.2365 0.2365 0.2889 0.2889 0.3324 0.3324 0.5555 0.5555 0.6245 0.6245 0.7805 0.7805 0.8413 0.8413 1.3031 1.3031 1.7414 1.7414 4.0628 4.0628 4.3459 4.3459 5.0649 5.0649 5.1326 5.1326 9.8554 9.8554 10.2458 10.2458 12.0795 12.0795 12.1603 12.1603 k = 0.5000 0.2887 0.1912 ( 2588 PWs) bands (ev): -5.9605 -5.9605 -5.7465 -5.7465 -0.1274 -0.1274 -0.0315 -0.0315 0.1600 0.1600 0.2356 0.2356 0.2929 0.2929 0.3408 0.3408 0.5520 0.5520 0.6282 0.6282 0.7745 0.7745 0.8399 0.8399 1.3039 1.3039 1.7812 1.7812 3.9715 3.9715 4.3101 4.3101 5.0575 5.0575 5.1742 5.1742 9.8767 9.8767 10.2330 10.2330 12.1963 12.1963 12.2064 12.2064 k = 0.5000 0.2887 0.1793 ( 2584 PWs) bands (ev): -5.9703 -5.9703 -5.7381 -5.7381 -0.1261 -0.1261 -0.0202 -0.0202 0.1559 0.1559 0.2347 0.2347 0.2969 0.2969 0.3493 0.3493 0.5487 0.5487 0.6317 0.6317 0.7682 0.7682 0.8380 0.8380 1.3081 1.3081 1.8214 1.8214 3.8804 3.8804 4.2759 4.2759 5.0431 5.0431 5.2149 5.2149 9.9075 9.9075 10.2167 10.2167 12.2395 12.2395 12.3271 12.3271 k = 0.5000 0.2887 0.1673 ( 2586 PWs) bands (ev): -5.9798 -5.9798 -5.7303 -5.7303 -0.1247 -0.1247 -0.0088 -0.0088 0.1521 0.1521 0.2337 0.2337 0.3008 0.3008 0.3579 0.3579 0.5453 0.5453 0.6350 0.6350 0.7618 0.7618 0.8356 0.8356 1.3156 1.3156 1.8619 1.8619 3.7900 3.7900 4.2434 4.2434 5.0227 5.0227 5.2543 5.2543 9.9473 9.9473 10.1980 10.1980 12.2636 12.2636 12.4639 12.4639 k = 0.5000 0.2887 0.1554 ( 2592 PWs) bands (ev): -5.9887 -5.9887 -5.7229 -5.7229 -0.1232 -0.1232 0.0026 0.0026 0.1487 0.1487 0.2329 0.2329 0.3046 0.3046 0.3665 0.3665 0.5419 0.5419 0.6379 0.6379 0.7552 0.7552 0.8328 0.8328 1.3262 1.3262 1.9025 1.9025 3.7009 3.7009 4.2128 4.2128 4.9973 4.9973 5.2921 5.2921 9.9955 9.9955 10.1779 10.1779 12.2743 12.2743 12.6074 12.6074 k = 0.5000 0.2887 0.1434 ( 2594 PWs) bands (ev): -5.9972 -5.9972 -5.7160 -5.7160 -0.1216 -0.1216 0.0139 0.0139 0.1458 0.1458 0.2321 0.2321 0.3083 0.3083 0.3750 0.3750 0.5385 0.5385 0.6405 0.6405 0.7487 0.7487 0.8298 0.8298 1.3396 1.3396 1.9428 1.9428 3.6136 3.6136 4.1840 4.1840 4.9678 4.9678 5.3281 5.3281 10.0514 10.0514 10.1575 10.1575 12.2706 12.2706 12.7561 12.7561 k = 0.5000 0.2887 0.1315 ( 2592 PWs) bands (ev): -6.0051 -6.0051 -5.7096 -5.7096 -0.1200 -0.1200 0.0248 0.0248 0.1432 0.1432 0.2315 0.2315 0.3119 0.3119 0.3833 0.3833 0.5351 0.5351 0.6427 0.6427 0.7423 0.7423 0.8266 0.8266 1.3556 1.3556 1.9825 1.9825 3.5288 3.5288 4.1572 4.1572 4.9352 4.9352 5.3621 5.3621 10.1129 10.1129 10.1386 10.1386 12.2518 12.2518 12.9087 12.9087 k = 0.5000 0.2887 0.1195 ( 2584 PWs) bands (ev): -6.0125 -6.0125 -5.7037 -5.7037 -0.1184 -0.1184 0.0352 0.0352 0.1412 0.1412 0.2310 0.2310 0.3154 0.3154 0.3914 0.3914 0.5318 0.5318 0.6443 0.6443 0.7363 0.7363 0.8235 0.8235 1.3737 1.3737 2.0211 2.0211 3.4471 3.4471 4.1325 4.1325 4.9006 4.9006 5.3938 5.3938 10.1158 10.1158 10.1851 10.1851 12.2183 12.2183 13.0636 13.0636 k = 0.5000 0.2887 0.1076 ( 2580 PWs) bands (ev): -6.0193 -6.0193 -5.6984 -5.6984 -0.1168 -0.1168 0.0449 0.0449 0.1395 0.1395 0.2306 0.2306 0.3188 0.3188 0.3992 0.3992 0.5284 0.5284 0.6454 0.6454 0.7307 0.7307 0.8205 0.8205 1.3935 1.3935 2.0583 2.0583 3.3691 3.3691 4.1099 4.1099 4.8650 4.8650 5.4232 5.4232 10.0973 10.0973 10.2594 10.2594 12.1715 12.1715 13.2194 13.2194 k = 0.5000 0.2887 0.0956 ( 2586 PWs) bands (ev): -6.0254 -6.0254 -5.6936 -5.6936 -0.1154 -0.1154 0.0538 0.0538 0.1383 0.1383 0.2303 0.2303 0.3220 0.3220 0.4065 0.4065 0.5250 0.5250 0.6458 0.6458 0.7257 0.7257 0.8177 0.8177 1.4144 1.4144 2.0937 2.0937 3.2956 3.2956 4.0895 4.0895 4.8295 4.8295 5.4500 5.4500 10.0798 10.0798 10.3382 10.3382 12.1131 12.1131 13.3743 13.3743 k = 0.5000 0.2887 0.0837 ( 2582 PWs) bands (ev): -6.0309 -6.0309 -5.6894 -5.6894 -0.1141 -0.1141 0.0617 0.0617 0.1376 0.1376 0.2300 0.2300 0.3251 0.3251 0.4134 0.4134 0.5217 0.5217 0.6456 0.6456 0.7216 0.7216 0.8151 0.8151 1.4358 1.4358 2.1266 2.1266 3.2275 3.2275 4.0713 4.0713 4.7951 4.7951 5.4741 5.4741 10.0639 10.0639 10.4201 10.4201 12.0455 12.0455 13.4269 13.4269 k = 0.5000 0.2887 0.0717 ( 2586 PWs) bands (ev): -6.0357 -6.0357 -5.6857 -5.6857 -0.1129 -0.1129 0.0686 0.0686 0.1373 0.1373 0.2299 0.2299 0.3279 0.3279 0.4197 0.4197 0.5185 0.5185 0.6449 0.6449 0.7183 0.7183 0.8127 0.8127 1.4569 1.4569 2.1566 2.1566 3.1655 3.1655 4.0555 4.0555 4.7629 4.7629 5.4953 5.4953 10.0498 10.0498 10.5038 10.5038 11.9716 11.9716 13.3828 13.3828 k = 0.5000 0.2887 0.0598 ( 2578 PWs) bands (ev): -6.0398 -6.0398 -5.6826 -5.6826 -0.1119 -0.1119 0.0743 0.0743 0.1374 0.1374 0.2298 0.2298 0.3304 0.3304 0.4254 0.4254 0.5155 0.5155 0.6437 0.6437 0.7158 0.7158 0.8106 0.8106 1.4770 1.4770 2.1832 2.1832 3.1106 3.1106 4.0420 4.0420 4.7337 4.7337 5.5135 5.5135 10.0376 10.0376 10.5873 10.5873 11.8943 11.8943 13.3450 13.3450 k = 0.5000 0.2887 0.0478 ( 2578 PWs) bands (ev): -6.0431 -6.0431 -5.6801 -5.6801 -0.1110 -0.1110 0.0788 0.0788 0.1378 0.1378 0.2298 0.2298 0.3326 0.3326 0.4302 0.4302 0.5127 0.5127 0.6424 0.6424 0.7140 0.7140 0.8089 0.8089 1.4951 1.4951 2.2058 2.2058 3.0638 3.0638 4.0309 4.0309 4.7084 4.7084 5.5286 5.5286 10.0275 10.0275 10.6680 10.6680 11.8172 11.8172 13.3139 13.3139 k = 0.5000 0.2887 0.0359 ( 2586 PWs) bands (ev): -6.0458 -6.0458 -5.6781 -5.6781 -0.1104 -0.1104 0.0821 0.0821 0.1383 0.1383 0.2297 0.2297 0.3344 0.3344 0.4342 0.4342 0.5103 0.5103 0.6410 0.6410 0.7127 0.7127 0.8075 0.8075 1.5105 1.5105 2.2239 2.2239 3.0262 3.0262 4.0222 4.0222 4.6879 4.6879 5.5404 5.5404 10.0196 10.0196 10.7422 10.7422 11.7449 11.7449 13.2896 13.2896 k = 0.5000 0.2887 0.0239 ( 2584 PWs) bands (ev): -6.0477 -6.0477 -5.6767 -5.6767 -0.1099 -0.1099 0.0845 0.0845 0.1388 0.1388 0.2297 0.2297 0.3357 0.3357 0.4372 0.4372 0.5084 0.5084 0.6399 0.6399 0.7119 0.7119 0.8065 0.8065 1.5222 1.5222 2.2372 2.2372 2.9985 2.9985 4.0160 4.0160 4.6728 4.6728 5.5489 5.5489 10.0138 10.0138 10.8045 10.8045 11.6837 11.6837 13.2722 13.2722 k = 0.5000 0.2887 0.0120 ( 2578 PWs) bands (ev): -6.0488 -6.0488 -5.6758 -5.6758 -0.1096 -0.1096 0.0858 0.0858 0.1392 0.1392 0.2297 0.2297 0.3365 0.3365 0.4391 0.4391 0.5072 0.5072 0.6391 0.6391 0.7116 0.7116 0.8059 0.8059 1.5295 1.5295 2.2453 2.2453 2.9815 2.9815 4.0123 4.0123 4.6635 4.6635 5.5540 5.5540 10.0104 10.0104 10.8472 10.8472 11.6414 11.6414 13.2617 13.2617 k = 0.5000 0.2887-0.0000 ( 2582 PWs) bands (ev): -6.0492 -6.0492 -5.6755 -5.6755 -0.1096 -0.1096 0.0863 0.0863 0.1393 0.1393 0.2297 0.2297 0.3368 0.3368 0.4397 0.4397 0.5068 0.5068 0.6389 0.6389 0.7114 0.7114 0.8057 0.8057 1.5320 1.5320 2.2480 2.2480 2.9758 2.9758 4.0110 4.0110 4.6604 4.6604 5.5557 5.5557 10.0092 10.0092 10.8626 10.8626 11.6261 11.6261 13.2582 13.2582 k = 0.3333 0.5774-0.0000 ( 2562 PWs) bands (ev): -5.7806 -5.7770 -5.7761 -5.7761 -0.0803 -0.0803 0.1230 0.1846 0.2274 0.2274 0.2349 0.2349 0.3659 0.4274 0.4274 0.5190 0.5482 0.5482 0.6295 0.6295 0.7576 0.7576 0.8320 0.8708 2.0069 2.0438 2.0438 2.0580 2.3339 2.3339 3.9588 3.9806 3.9806 3.9946 4.3214 4.3214 10.6227 10.6227 12.5285 12.5740 12.5817 12.5817 14.3146 14.3146 k = 0.3333 0.5774 0.0120 ( 2556 PWs) bands (ev): -5.7805 -5.7769 -5.7760 -5.7760 -0.0801 -0.0801 0.1227 0.1841 0.2256 0.2256 0.2363 0.2363 0.3659 0.4271 0.4271 0.5184 0.5480 0.5480 0.6295 0.6295 0.7581 0.7581 0.8326 0.8711 2.0045 2.0412 2.0412 2.0554 2.3356 2.3356 3.9633 3.9851 3.9851 3.9990 4.3191 4.3191 10.6270 10.6270 12.5242 12.5696 12.5773 12.5773 14.3138 14.3138 k = 0.3333 0.5774 0.0239 ( 2553 PWs) bands (ev): -5.7803 -5.7767 -5.7757 -5.7757 -0.0797 -0.0797 0.1221 0.1828 0.2217 0.2217 0.2388 0.2388 0.3657 0.4259 0.4259 0.5165 0.5473 0.5473 0.6295 0.6295 0.7592 0.7592 0.8344 0.8721 1.9971 2.0336 2.0336 2.0479 2.3407 2.3407 3.9767 3.9985 3.9985 4.0123 4.3120 4.3120 10.6398 10.6398 12.5114 12.5563 12.5640 12.5640 14.3113 14.3113 k = 0.3333 0.5774 0.0359 ( 2556 PWs) bands (ev): -5.7799 -5.7763 -5.7754 -5.7754 -0.0789 -0.0789 0.1211 0.1806 0.2169 0.2169 0.2412 0.2412 0.3654 0.4239 0.4239 0.5135 0.5462 0.5462 0.6294 0.6294 0.7611 0.7611 0.8373 0.8737 1.9853 2.0212 2.0212 2.0356 2.3491 2.3491 3.9986 4.0204 4.0204 4.0340 4.3003 4.3003 10.6611 10.6611 12.4899 12.5341 12.5417 12.5417 14.3071 14.3071 k = 0.3333 0.5774 0.0478 ( 2568 PWs) bands (ev): -5.7794 -5.7758 -5.7748 -5.7748 -0.0780 -0.0780 0.1195 0.1775 0.2115 0.2115 0.2433 0.2433 0.3651 0.4212 0.4212 0.5093 0.5447 0.5447 0.6292 0.6292 0.7638 0.7638 0.8411 0.8760 1.9693 2.0044 2.0044 2.0190 2.3608 2.3608 4.0285 4.0504 4.0504 4.0637 4.2840 4.2840 10.6908 10.6908 12.4598 12.5027 12.5104 12.5104 14.3008 14.3008 k = 0.3333 0.5774 0.0598 ( 2559 PWs) bands (ev): -5.7786 -5.7752 -5.7742 -5.7742 -0.0767 -0.0767 0.1177 0.1737 0.2057 0.2057 0.2451 0.2451 0.3647 0.4179 0.4179 0.5043 0.5428 0.5428 0.6290 0.6290 0.7673 0.7673 0.8460 0.8789 1.9497 1.9839 1.9839 1.9986 2.3758 2.3758 4.0657 4.0876 4.0876 4.1006 4.2635 4.2635 10.7287 10.7287 12.4209 12.4623 12.4701 12.4701 14.2921 14.2921 k = 0.3333 0.5774 0.0717 ( 2559 PWs) bands (ev): -5.7778 -5.7744 -5.7734 -5.7734 -0.0752 -0.0752 0.1154 0.1691 0.1993 0.1993 0.2466 0.2466 0.3642 0.4141 0.4141 0.4984 0.5404 0.5404 0.6288 0.6288 0.7715 0.7715 0.8517 0.8823 1.9270 1.9602 1.9602 1.9751 2.3939 2.3939 4.1095 4.1312 4.1312 4.1441 4.2388 4.2388 10.7745 10.7745 12.3735 12.4128 12.4208 12.4208 14.2799 14.2799 k = 0.3333 0.5774 0.0837 ( 2565 PWs) bands (ev): -5.7769 -5.7736 -5.7725 -5.7725 -0.0735 -0.0735 0.1127 0.1638 0.1926 0.1926 0.2477 0.2477 0.3637 0.4097 0.4097 0.4918 0.5377 0.5377 0.6284 0.6284 0.7763 0.7763 0.8581 0.8862 1.9021 1.9340 1.9340 1.9491 2.4151 2.4151 4.1591 4.1793 4.1793 4.1931 4.2115 4.2115 10.8281 10.8281 12.3177 12.3546 12.3629 12.3629 14.2297 14.2576 k = 0.3333 0.5774 0.0956 ( 2559 PWs) bands (ev): -5.7758 -5.7726 -5.7715 -5.7715 -0.0716 -0.0716 0.1097 0.1578 0.1855 0.1855 0.2486 0.2486 0.3632 0.4050 0.4050 0.4847 0.5346 0.5346 0.6281 0.6281 0.7817 0.7817 0.8651 0.8907 1.8753 1.9059 1.9059 1.9212 2.4393 2.4393 4.1757 4.1757 4.2135 4.2368 4.2368 4.2469 10.8892 10.8892 12.2541 12.2881 12.2970 12.2970 14.1686 14.2098 k = 0.3333 0.5774 0.1076 ( 2559 PWs) bands (ev): -5.7746 -5.7715 -5.7704 -5.7704 -0.0695 -0.0695 0.1063 0.1514 0.1781 0.1781 0.2491 0.2491 0.3627 0.4000 0.4000 0.4772 0.5312 0.5312 0.6277 0.6277 0.7877 0.7877 0.8725 0.8955 1.8474 1.8766 1.8766 1.8920 2.4663 2.4663 4.1402 4.1402 4.2718 4.2944 4.2944 4.3046 10.9574 10.9574 12.1834 12.2143 12.2238 12.2238 14.1131 14.1573 k = 0.3333 0.5774 0.1195 ( 2559 PWs) bands (ev): -5.7734 -5.7704 -5.7692 -5.7692 -0.0673 -0.0673 0.1026 0.1444 0.1706 0.1706 0.2494 0.2494 0.3622 0.3947 0.3947 0.4695 0.5276 0.5276 0.6273 0.6273 0.7941 0.7941 0.8804 0.9008 1.8189 1.8466 1.8466 1.8620 2.4960 2.4960 4.1009 4.1009 4.3333 4.3556 4.3556 4.3652 11.0325 11.0325 12.1066 12.1342 12.1444 12.1444 14.0639 14.1093 k = 0.3333 0.5774 0.1315 ( 2565 PWs) bands (ev): -5.7721 -5.7693 -5.7680 -5.7680 -0.0650 -0.0650 0.0986 0.1371 0.1630 0.1630 0.2493 0.2493 0.3617 0.3893 0.3893 0.4616 0.5238 0.5238 0.6269 0.6269 0.8009 0.8009 0.8884 0.9064 1.7903 1.8163 1.8163 1.8318 2.5283 2.5283 4.0587 4.0587 4.3971 4.4190 4.4190 4.4280 11.1141 11.1141 12.0249 12.0491 12.0601 12.0601 14.0211 14.0656 k = 0.3333 0.5774 0.1434 ( 2562 PWs) bands (ev): -5.7708 -5.7680 -5.7667 -5.7667 -0.0626 -0.0626 0.0945 0.1296 0.1554 0.1554 0.2490 0.2490 0.3614 0.3837 0.3837 0.4537 0.5200 0.5200 0.6265 0.6265 0.8080 0.8080 0.8967 0.9122 1.7619 1.7863 1.7863 1.8016 2.5632 2.5632 4.0136 4.0136 4.4622 4.4838 4.4838 4.4920 11.2019 11.2019 11.9397 11.9604 11.9723 11.9723 13.9845 14.0267 k = 0.3333 0.5774 0.1554 ( 2571 PWs) bands (ev): -5.7694 -5.7668 -5.7654 -5.7654 -0.0603 -0.0603 0.0901 0.1219 0.1480 0.1480 0.2484 0.2484 0.3611 0.3781 0.3781 0.4459 0.5162 0.5162 0.6261 0.6261 0.8152 0.8152 0.9050 0.9183 1.7341 1.7568 1.7568 1.7720 2.6004 2.6004 3.9662 3.9662 4.5279 4.5490 4.5490 4.5565 11.2955 11.2955 11.8522 11.8697 11.8824 11.8824 13.9535 13.9931 k = 0.3333 0.5774 0.1673 ( 2571 PWs) bands (ev): -5.7680 -5.7656 -5.7641 -5.7641 -0.0579 -0.0579 0.0856 0.1142 0.1408 0.1408 0.2475 0.2475 0.3609 0.3726 0.3726 0.4382 0.5125 0.5125 0.6257 0.6257 0.8226 0.8226 0.9134 0.9245 1.7074 1.7283 1.7283 1.7433 2.6398 2.6398 3.9166 3.9166 4.5934 4.6140 4.6140 4.6206 11.3945 11.3945 11.7640 11.7786 11.7921 11.7921 13.9277 13.9644 k = 0.3333 0.5774 0.1793 ( 2583 PWs) bands (ev): -5.7667 -5.7644 -5.7628 -5.7628 -0.0558 -0.0558 0.0810 0.1064 0.1341 0.1341 0.2463 0.2463 0.3609 0.3671 0.3671 0.4307 0.5089 0.5089 0.6253 0.6253 0.8299 0.8299 0.9216 0.9307 1.6819 1.7011 1.7011 1.7156 2.6814 2.6814 3.8652 3.8652 4.6578 4.6778 4.6778 4.6835 11.4984 11.4984 11.6766 11.6884 11.7028 11.7028 13.9065 13.9402 k = 0.3333 0.5774 0.1912 ( 2592 PWs) bands (ev): -5.7653 -5.7633 -5.7616 -5.7616 -0.0537 -0.0537 0.0765 0.0989 0.1278 0.1278 0.2450 0.2450 0.3609 0.3618 0.3618 0.4236 0.5056 0.5056 0.6250 0.6250 0.8372 0.8372 0.9296 0.9370 1.6579 1.6753 1.6753 1.6893 2.7249 2.7249 3.8121 3.8121 4.7203 4.7396 4.7396 4.7443 11.5913 11.6007 11.6035 11.6035 11.6193 11.6193 13.8892 13.9143 k = 0.3333 0.5774 0.2032 ( 2592 PWs) bands (ev): -5.7641 -5.7622 -5.7604 -5.7604 -0.0518 -0.0518 0.0722 0.0917 0.1221 0.1221 0.2434 0.2434 0.3568 0.3568 0.3612 0.4168 0.5025 0.5025 0.6247 0.6247 0.8442 0.8442 0.9373 0.9431 1.6358 1.6513 1.6513 1.6647 2.7703 2.7703 3.7577 3.7577 4.7802 4.7987 4.7987 4.8024 11.5095 11.5168 11.5319 11.5319 11.7206 11.7206 13.8452 13.8452 k = 0.3333 0.5774 0.2151 ( 2586 PWs) bands (ev): -5.7628 -5.7611 -5.7593 -5.7593 -0.0502 -0.0502 0.0681 0.0849 0.1172 0.1172 0.2416 0.2416 0.3523 0.3523 0.3617 0.4105 0.4997 0.4997 0.6244 0.6244 0.8509 0.8509 0.9446 0.9491 1.6155 1.6292 1.6292 1.6418 2.8175 2.8175 3.7021 3.7021 4.8366 4.8542 4.8542 4.8568 11.4325 11.4379 11.4536 11.4536 11.8373 11.8373 13.7621 13.7621 k = 0.3333 0.5774 0.2271 ( 2601 PWs) bands (ev): -5.7617 -5.7602 -5.7583 -5.7583 -0.0489 -0.0489 0.0643 0.0784 0.1129 0.1129 0.2397 0.2397 0.3480 0.3480 0.3624 0.4044 0.4972 0.4972 0.6242 0.6242 0.8571 0.8571 0.9514 0.9546 1.5974 1.6092 1.6092 1.6209 2.8663 2.8663 3.6457 3.6457 4.8888 4.9054 4.9054 4.9068 11.3613 11.3653 11.3815 11.3815 11.9575 11.9575 13.6698 13.6698 k = 0.3333 0.5774 0.2390 ( 2601 PWs) bands (ev): -5.7607 -5.7594 -5.7574 -5.7574 -0.0478 -0.0478 0.0608 0.0726 0.1093 0.1093 0.2378 0.2378 0.3444 0.3444 0.3633 0.3989 0.4950 0.4950 0.6240 0.6240 0.8628 0.8628 0.9575 0.9598 1.5816 1.5916 1.5916 1.6021 2.9166 2.9166 3.5886 3.5886 4.9360 4.9515 4.9515 4.9518 11.2973 11.3001 11.3165 11.3165 12.0807 12.0807 13.5696 13.5696 k = 0.3333 0.5774 0.2510 ( 2595 PWs) bands (ev): -5.7598 -5.7587 -5.7565 -5.7565 -0.0470 -0.0470 0.0579 0.0675 0.1065 0.1065 0.2359 0.2359 0.3412 0.3412 0.3645 0.3938 0.4932 0.4932 0.6238 0.6238 0.8679 0.8679 0.9629 0.9645 1.5682 1.5763 1.5763 1.5856 2.9682 2.9682 3.5310 3.5310 4.9775 4.9909 4.9919 4.9919 11.2412 11.2431 11.2597 11.2597 12.2064 12.2064 13.4623 13.4623 k = 0.3333 0.5774 0.2629 ( 2595 PWs) bands (ev): -5.7590 -5.7581 -5.7559 -5.7559 -0.0464 -0.0464 0.0556 0.0630 0.1043 0.1043 0.2342 0.2342 0.3386 0.3386 0.3659 0.3891 0.4917 0.4917 0.6237 0.6237 0.8722 0.8722 0.9675 0.9685 1.5574 1.5637 1.5637 1.5716 3.0211 3.0211 3.4732 3.4732 5.0127 5.0236 5.0259 5.0259 11.1940 11.1953 11.2121 11.2121 12.3340 12.3340 13.3488 13.3488 k = 0.3333 0.5774 0.2749 ( 2601 PWs) bands (ev): -5.7584 -5.7577 -5.7553 -5.7553 -0.0460 -0.0460 0.0538 0.0593 0.1027 0.1027 0.2327 0.2327 0.3366 0.3366 0.3675 0.3849 0.4905 0.4905 0.6235 0.6235 0.8756 0.8756 0.9712 0.9718 1.5493 1.5537 1.5537 1.5601 3.0751 3.0751 3.4152 3.4152 5.0411 5.0493 5.0530 5.0530 11.1565 11.1573 11.1742 11.1742 12.4630 12.4630 13.2302 13.2302 k = 0.3333 0.5774 0.2868 ( 2601 PWs) bands (ev): -5.7579 -5.7574 -5.7549 -5.7549 -0.0457 -0.0457 0.0528 0.0564 0.1017 0.1017 0.2315 0.2315 0.3351 0.3351 0.3696 0.3810 0.4896 0.4896 0.6235 0.6235 0.8782 0.8782 0.9739 0.9742 1.5440 1.5465 1.5465 1.5512 3.1301 3.1301 3.3574 3.3574 5.0621 5.0676 5.0727 5.0727 11.1293 11.1297 11.1467 11.1467 12.5928 12.5928 13.1076 13.1076 k = 0.3333 0.5774 0.2988 ( 2607 PWs) bands (ev): -5.7575 -5.7573 -5.7547 -5.7547 -0.0456 -0.0456 0.0525 0.0543 0.1010 0.1010 0.2308 0.2308 0.3342 0.3342 0.3719 0.3776 0.4891 0.4891 0.6234 0.6234 0.8797 0.8797 0.9755 0.9757 1.5415 1.5422 1.5422 1.5451 3.1859 3.1859 3.2999 3.2999 5.0754 5.0782 5.0846 5.0846 11.1128 11.1130 11.1300 11.1300 12.7223 12.7223 12.9822 12.9822 k = 0.3333 0.5774 0.3107 ( 2604 PWs) bands (ev): -5.7573 -5.7573 -5.7546 -5.7546 -0.0456 -0.0456 0.0530 0.0530 0.1008 0.1008 0.2305 0.2305 0.3340 0.3340 0.3745 0.3745 0.4889 0.4889 0.6234 0.6234 0.8802 0.8802 0.9761 0.9761 1.5407 1.5407 1.5419 1.5419 3.2386 3.2386 3.2467 3.2467 5.0808 5.0808 5.0886 5.0886 11.1073 11.1073 11.1244 11.1244 12.8359 12.8359 12.8700 12.8700 Writing output data file ZnS.save init_run : 3.99s CPU 14.30s WALL ( 1 calls) electrons : 498.46s CPU 504.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.30s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 498.43s CPU 504.76s WALL ( 1 calls) v_of_rho : 0.11s CPU 0.96s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.10s CPU 0.56s WALL ( 1 calls) newd : 1.09s CPU 1.20s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 353 calls) cegterg : 369.58s CPU 371.78s WALL ( 705 calls) Called by sum_band: Called by *egterg: h_psi : 168.40s CPU 173.89s WALL ( 10762 calls) s_psi : 23.00s CPU 23.44s WALL ( 10762 calls) g_psi : 0.37s CPU 0.39s WALL ( 9704 calls) cdiaghg : 133.94s CPU 131.93s WALL ( 10057 calls) cegterg:over : 30.34s CPU 27.34s WALL ( 9704 calls) cegterg:upda : 3.96s CPU 6.62s WALL ( 9704 calls) cegterg:last : 4.06s CPU 4.74s WALL ( 1764 calls) Called by h_psi: h_psi:vloc : 126.32s CPU 130.58s WALL ( 10762 calls) h_psi:vnl : 41.90s CPU 42.74s WALL ( 10762 calls) add_vuspsi : 14.38s CPU 17.77s WALL ( 10762 calls) General routines calbec : 27.48s CPU 24.90s WALL ( 10762 calls) fft : 0.34s CPU 1.28s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 121.71s CPU 123.37s WALL ( 978528 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.02s CPU 4.53s WALL ( 706 calls) Parallel routines fft_scatter : 100.96s CPU 95.43s WALL ( 978551 calls) PWSCF : 9m20.12s CPU 11m59.84s WALL This run was terminated on: 12: 0:42 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=