Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:46:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./FeBr2.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 19 5 899 657 105 Max 24 20 6 906 679 114 Sum 847 685 199 32487 24053 3935 bravais-lattice index = 14 lattice parameter (alat) = 7.0676 a.u. unit-cell volume = 504.3773 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.067575 celldm(2)= 1.000000 celldm(3)= 1.649733 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 1.649733 ) 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 0.606159 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Br 7.00 79.90400 Br( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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 0.0116569), wk = 0.0028329 k( 139) = ( 0.0000000 0.0000000 0.0233138), wk = 0.0028329 k( 140) = ( 0.0000000 0.0000000 0.0349707), wk = 0.0028329 k( 141) = ( 0.0000000 0.0000000 0.0466276), wk = 0.0028329 k( 142) = ( 0.0000000 0.0000000 0.0582845), wk = 0.0028329 k( 143) = ( 0.0000000 0.0000000 0.0699414), wk = 0.0028329 k( 144) = ( 0.0000000 0.0000000 0.0815983), wk = 0.0028329 k( 145) = ( 0.0000000 0.0000000 0.0932552), wk = 0.0028329 k( 146) = ( 0.0000000 0.0000000 0.1049121), wk = 0.0028329 k( 147) = ( 0.0000000 0.0000000 0.1165690), wk = 0.0028329 k( 148) = ( 0.0000000 0.0000000 0.1282259), wk = 0.0028329 k( 149) = ( 0.0000000 0.0000000 0.1398828), wk = 0.0028329 k( 150) = ( 0.0000000 0.0000000 0.1515397), wk = 0.0028329 k( 151) = ( 0.0000000 0.0000000 0.1631966), wk = 0.0028329 k( 152) = ( 0.0000000 0.0000000 0.1748535), wk = 0.0028329 k( 153) = ( 0.0000000 0.0000000 0.1865104), wk = 0.0028329 k( 154) = ( 0.0000000 0.0000000 0.1981673), wk = 0.0028329 k( 155) = ( 0.0000000 0.0000000 0.2098242), wk = 0.0028329 k( 156) = ( 0.0000000 0.0000000 0.2214811), wk = 0.0028329 k( 157) = ( 0.0000000 0.0000000 0.2331380), wk = 0.0028329 k( 158) = ( 0.0000000 0.0000000 0.2447949), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.2564518), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.2681087), wk = 0.0028329 k( 161) = ( 0.0000000 0.0000000 0.2797656), wk = 0.0028329 k( 162) = ( 0.0000000 0.0000000 0.2914225), wk = 0.0028329 k( 163) = ( 0.0000000 0.0000000 0.3030794), wk = 0.0028329 k( 164) = ( 0.0000000 0.0000000 0.3030794), wk = 0.0028329 k( 165) = ( 0.0102041 0.0058913 0.3030794), wk = 0.0028329 k( 166) = ( 0.0204082 0.0117827 0.3030794), wk = 0.0028329 k( 167) = ( 0.0306122 0.0176740 0.3030794), wk = 0.0028329 k( 168) = ( 0.0408163 0.0235653 0.3030794), wk = 0.0028329 k( 169) = ( 0.0510204 0.0294566 0.3030794), wk = 0.0028329 k( 170) = ( 0.0612245 0.0353480 0.3030794), wk = 0.0028329 k( 171) = ( 0.0714286 0.0412393 0.3030794), wk = 0.0028329 k( 172) = ( 0.0816327 0.0471306 0.3030794), wk = 0.0028329 k( 173) = ( 0.0918367 0.0530220 0.3030794), wk = 0.0028329 k( 174) = ( 0.1020408 0.0589133 0.3030794), wk = 0.0028329 k( 175) = ( 0.1122449 0.0648046 0.3030794), wk = 0.0028329 k( 176) = ( 0.1224490 0.0706960 0.3030794), wk = 0.0028329 k( 177) = ( 0.1326531 0.0765873 0.3030794), wk = 0.0028329 k( 178) = ( 0.1428571 0.0824786 0.3030794), wk = 0.0028329 k( 179) = ( 0.1530612 0.0883699 0.3030794), wk = 0.0028329 k( 180) = ( 0.1632653 0.0942613 0.3030794), wk = 0.0028329 k( 181) = ( 0.1734694 0.1001526 0.3030794), wk = 0.0028329 k( 182) = ( 0.1836735 0.1060439 0.3030794), wk = 0.0028329 k( 183) = ( 0.1938776 0.1119353 0.3030794), wk = 0.0028329 k( 184) = ( 0.2040816 0.1178266 0.3030794), wk = 0.0028329 k( 185) = ( 0.2142857 0.1237179 0.3030794), wk = 0.0028329 k( 186) = ( 0.2244898 0.1296092 0.3030794), wk = 0.0028329 k( 187) = ( 0.2346939 0.1355006 0.3030794), wk = 0.0028329 k( 188) = ( 0.2448980 0.1413919 0.3030794), wk = 0.0028329 k( 189) = ( 0.2551020 0.1472832 0.3030794), wk = 0.0028329 k( 190) = ( 0.2653061 0.1531746 0.3030794), wk = 0.0028329 k( 191) = ( 0.2755102 0.1590659 0.3030794), wk = 0.0028329 k( 192) = ( 0.2857143 0.1649572 0.3030794), wk = 0.0028329 k( 193) = ( 0.2959184 0.1708486 0.3030794), wk = 0.0028329 k( 194) = ( 0.3061224 0.1767399 0.3030794), wk = 0.0028329 k( 195) = ( 0.3163265 0.1826312 0.3030794), wk = 0.0028329 k( 196) = ( 0.3265306 0.1885225 0.3030794), wk = 0.0028329 k( 197) = ( 0.3367347 0.1944139 0.3030794), wk = 0.0028329 k( 198) = ( 0.3469388 0.2003052 0.3030794), wk = 0.0028329 k( 199) = ( 0.3571429 0.2061965 0.3030794), wk = 0.0028329 k( 200) = ( 0.3673469 0.2120879 0.3030794), wk = 0.0028329 k( 201) = ( 0.3775510 0.2179792 0.3030794), wk = 0.0028329 k( 202) = ( 0.3877551 0.2238705 0.3030794), wk = 0.0028329 k( 203) = ( 0.3979592 0.2297618 0.3030794), wk = 0.0028329 k( 204) = ( 0.4081633 0.2356532 0.3030794), wk = 0.0028329 k( 205) = ( 0.4183674 0.2415445 0.3030794), wk = 0.0028329 k( 206) = ( 0.4285714 0.2474358 0.3030794), wk = 0.0028329 k( 207) = ( 0.4387755 0.2533272 0.3030794), wk = 0.0028329 k( 208) = ( 0.4489796 0.2592185 0.3030794), wk = 0.0028329 k( 209) = ( 0.4591837 0.2651098 0.3030794), wk = 0.0028329 k( 210) = ( 0.4693878 0.2710011 0.3030794), wk = 0.0028329 k( 211) = ( 0.4795918 0.2768925 0.3030794), wk = 0.0028329 k( 212) = ( 0.4897959 0.2827838 0.3030794), wk = 0.0028329 k( 213) = ( 0.5000000 0.2886751 0.3030794), wk = 0.0028329 k( 214) = ( 0.5000000 0.2886751 0.3030794), wk = 0.0028329 k( 215) = ( 0.4940476 0.2989850 0.3030794), wk = 0.0028329 k( 216) = ( 0.4880952 0.3092948 0.3030794), wk = 0.0028329 k( 217) = ( 0.4821429 0.3196046 0.3030794), wk = 0.0028329 k( 218) = ( 0.4761905 0.3299144 0.3030794), wk = 0.0028329 k( 219) = ( 0.4702381 0.3402243 0.3030794), wk = 0.0028329 k( 220) = ( 0.4642857 0.3505341 0.3030794), wk = 0.0028329 k( 221) = ( 0.4583333 0.3608439 0.3030794), wk = 0.0028329 k( 222) = ( 0.4523810 0.3711537 0.3030794), wk = 0.0028329 k( 223) = ( 0.4464286 0.3814636 0.3030794), wk = 0.0028329 k( 224) = ( 0.4404762 0.3917734 0.3030794), wk = 0.0028329 k( 225) = ( 0.4345238 0.4020832 0.3030794), wk = 0.0028329 k( 226) = ( 0.4285714 0.4123930 0.3030794), wk = 0.0028329 k( 227) = ( 0.4226190 0.4227029 0.3030794), wk = 0.0028329 k( 228) = ( 0.4166667 0.4330127 0.3030794), wk = 0.0028329 k( 229) = ( 0.4107143 0.4433225 0.3030794), wk = 0.0028329 k( 230) = ( 0.4047619 0.4536324 0.3030794), wk = 0.0028329 k( 231) = ( 0.3988095 0.4639422 0.3030794), wk = 0.0028329 k( 232) = ( 0.3928571 0.4742520 0.3030794), wk = 0.0028329 k( 233) = ( 0.3869048 0.4845618 0.3030794), wk = 0.0028329 k( 234) = ( 0.3809524 0.4948717 0.3030794), wk = 0.0028329 k( 235) = ( 0.3750000 0.5051815 0.3030794), wk = 0.0028329 k( 236) = ( 0.3690476 0.5154913 0.3030794), wk = 0.0028329 k( 237) = ( 0.3630952 0.5258011 0.3030794), wk = 0.0028329 k( 238) = ( 0.3571429 0.5361110 0.3030794), wk = 0.0028329 k( 239) = ( 0.3511905 0.5464208 0.3030794), wk = 0.0028329 k( 240) = ( 0.3452381 0.5567306 0.3030794), wk = 0.0028329 k( 241) = ( 0.3392857 0.5670404 0.3030794), wk = 0.0028329 k( 242) = ( 0.3333333 0.5773503 0.3030794), wk = 0.0028329 k( 243) = ( 0.3333333 0.5773503 0.3030794), wk = 0.0028329 k( 244) = ( 0.3273810 0.5670404 0.3030794), wk = 0.0028329 k( 245) = ( 0.3214286 0.5567306 0.3030794), wk = 0.0028329 k( 246) = ( 0.3154762 0.5464208 0.3030794), wk = 0.0028329 k( 247) = ( 0.3095238 0.5361110 0.3030794), wk = 0.0028329 k( 248) = ( 0.3035714 0.5258011 0.3030794), wk = 0.0028329 k( 249) = ( 0.2976190 0.5154913 0.3030794), wk = 0.0028329 k( 250) = ( 0.2916667 0.5051815 0.3030794), wk = 0.0028329 k( 251) = ( 0.2857143 0.4948717 0.3030794), wk = 0.0028329 k( 252) = ( 0.2797619 0.4845618 0.3030794), wk = 0.0028329 k( 253) = ( 0.2738095 0.4742520 0.3030794), wk = 0.0028329 k( 254) = ( 0.2678571 0.4639422 0.3030794), wk = 0.0028329 k( 255) = ( 0.2619048 0.4536324 0.3030794), wk = 0.0028329 k( 256) = ( 0.2559524 0.4433225 0.3030794), wk = 0.0028329 k( 257) = ( 0.2500000 0.4330127 0.3030794), wk = 0.0028329 k( 258) = ( 0.2440476 0.4227029 0.3030794), wk = 0.0028329 k( 259) = ( 0.2380952 0.4123931 0.3030794), wk = 0.0028329 k( 260) = ( 0.2321429 0.4020832 0.3030794), wk = 0.0028329 k( 261) = ( 0.2261905 0.3917734 0.3030794), wk = 0.0028329 k( 262) = ( 0.2202381 0.3814636 0.3030794), wk = 0.0028329 k( 263) = ( 0.2142857 0.3711537 0.3030794), wk = 0.0028329 k( 264) = ( 0.2083333 0.3608439 0.3030794), wk = 0.0028329 k( 265) = ( 0.2023810 0.3505341 0.3030794), wk = 0.0028329 k( 266) = ( 0.1964286 0.3402243 0.3030794), wk = 0.0028329 k( 267) = ( 0.1904762 0.3299144 0.3030794), wk = 0.0028329 k( 268) = ( 0.1845238 0.3196046 0.3030794), wk = 0.0028329 k( 269) = ( 0.1785714 0.3092948 0.3030794), wk = 0.0028329 k( 270) = ( 0.1726190 0.2989850 0.3030794), wk = 0.0028329 k( 271) = ( 0.1666667 0.2886751 0.3030794), wk = 0.0028329 k( 272) = ( 0.1607143 0.2783653 0.3030794), wk = 0.0028329 k( 273) = ( 0.1547619 0.2680555 0.3030794), wk = 0.0028329 k( 274) = ( 0.1488095 0.2577456 0.3030794), wk = 0.0028329 k( 275) = ( 0.1428571 0.2474358 0.3030794), wk = 0.0028329 k( 276) = ( 0.1369048 0.2371260 0.3030794), wk = 0.0028329 k( 277) = ( 0.1309524 0.2268162 0.3030794), wk = 0.0028329 k( 278) = ( 0.1250000 0.2165064 0.3030794), wk = 0.0028329 k( 279) = ( 0.1190476 0.2061965 0.3030794), wk = 0.0028329 k( 280) = ( 0.1130952 0.1958867 0.3030794), wk = 0.0028329 k( 281) = ( 0.1071429 0.1855769 0.3030794), wk = 0.0028329 k( 282) = ( 0.1011905 0.1752671 0.3030794), wk = 0.0028329 k( 283) = ( 0.0952381 0.1649572 0.3030794), wk = 0.0028329 k( 284) = ( 0.0892857 0.1546474 0.3030794), wk = 0.0028329 k( 285) = ( 0.0833333 0.1443376 0.3030794), wk = 0.0028329 k( 286) = ( 0.0773810 0.1340277 0.3030794), wk = 0.0028329 k( 287) = ( 0.0714286 0.1237179 0.3030794), wk = 0.0028329 k( 288) = ( 0.0654762 0.1134081 0.3030794), wk = 0.0028329 k( 289) = ( 0.0595238 0.1030983 0.3030794), wk = 0.0028329 k( 290) = ( 0.0535714 0.0927884 0.3030794), wk = 0.0028329 k( 291) = ( 0.0476191 0.0824786 0.3030794), wk = 0.0028329 k( 292) = ( 0.0416667 0.0721688 0.3030794), wk = 0.0028329 k( 293) = ( 0.0357143 0.0618590 0.3030794), wk = 0.0028329 k( 294) = ( 0.0297619 0.0515491 0.3030794), wk = 0.0028329 k( 295) = ( 0.0238095 0.0412393 0.3030794), wk = 0.0028329 k( 296) = ( 0.0178571 0.0309295 0.3030794), wk = 0.0028329 k( 297) = ( 0.0119048 0.0206196 0.3030794), wk = 0.0028329 k( 298) = ( 0.0059524 0.0103098 0.3030794), wk = 0.0028329 k( 299) = ( 0.0000000 0.0000000 0.3030794), wk = 0.0028329 k( 300) = ( 0.5000000 0.2886751 0.3030794), wk = 0.0028329 k( 301) = ( 0.5000000 0.2886751 0.2914225), wk = 0.0028329 k( 302) = ( 0.5000000 0.2886751 0.2797656), wk = 0.0028329 k( 303) = ( 0.5000000 0.2886751 0.2681087), wk = 0.0028329 k( 304) = ( 0.5000000 0.2886751 0.2564518), wk = 0.0028329 k( 305) = ( 0.5000000 0.2886751 0.2447949), wk = 0.0028329 k( 306) = ( 0.5000000 0.2886751 0.2331380), wk = 0.0028329 k( 307) = ( 0.5000000 0.2886751 0.2214811), wk = 0.0028329 k( 308) = ( 0.5000000 0.2886751 0.2098242), wk = 0.0028329 k( 309) = ( 0.5000000 0.2886751 0.1981673), wk = 0.0028329 k( 310) = ( 0.5000000 0.2886751 0.1865104), wk = 0.0028329 k( 311) = ( 0.5000000 0.2886751 0.1748535), wk = 0.0028329 k( 312) = ( 0.5000000 0.2886751 0.1631966), wk = 0.0028329 k( 313) = ( 0.5000000 0.2886751 0.1515397), wk = 0.0028329 k( 314) = ( 0.5000000 0.2886751 0.1398828), wk = 0.0028329 k( 315) = ( 0.5000000 0.2886751 0.1282259), wk = 0.0028329 k( 316) = ( 0.5000000 0.2886751 0.1165690), wk = 0.0028329 k( 317) = ( 0.5000000 0.2886751 0.1049121), wk = 0.0028329 k( 318) = ( 0.5000000 0.2886751 0.0932552), wk = 0.0028329 k( 319) = ( 0.5000000 0.2886751 0.0815983), wk = 0.0028329 k( 320) = ( 0.5000000 0.2886751 0.0699414), wk = 0.0028329 k( 321) = ( 0.5000000 0.2886751 0.0582845), wk = 0.0028329 k( 322) = ( 0.5000000 0.2886751 0.0466276), wk = 0.0028329 k( 323) = ( 0.5000000 0.2886751 0.0349707), wk = 0.0028329 k( 324) = ( 0.5000000 0.2886751 0.0233138), wk = 0.0028329 k( 325) = ( 0.5000000 0.2886751 0.0116569), 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 0.0116569), wk = 0.0028329 k( 329) = ( 0.3333333 0.5773503 0.0233138), wk = 0.0028329 k( 330) = ( 0.3333333 0.5773503 0.0349707), wk = 0.0028329 k( 331) = ( 0.3333333 0.5773503 0.0466276), wk = 0.0028329 k( 332) = ( 0.3333333 0.5773503 0.0582845), wk = 0.0028329 k( 333) = ( 0.3333333 0.5773503 0.0699414), wk = 0.0028329 k( 334) = ( 0.3333333 0.5773503 0.0815983), wk = 0.0028329 k( 335) = ( 0.3333333 0.5773503 0.0932552), wk = 0.0028329 k( 336) = ( 0.3333333 0.5773503 0.1049121), wk = 0.0028329 k( 337) = ( 0.3333333 0.5773503 0.1165690), wk = 0.0028329 k( 338) = ( 0.3333333 0.5773503 0.1282259), wk = 0.0028329 k( 339) = ( 0.3333333 0.5773503 0.1398828), wk = 0.0028329 k( 340) = ( 0.3333333 0.5773503 0.1515397), wk = 0.0028329 k( 341) = ( 0.3333333 0.5773503 0.1631966), wk = 0.0028329 k( 342) = ( 0.3333333 0.5773503 0.1748535), wk = 0.0028329 k( 343) = ( 0.3333333 0.5773503 0.1865104), wk = 0.0028329 k( 344) = ( 0.3333333 0.5773503 0.1981673), wk = 0.0028329 k( 345) = ( 0.3333333 0.5773503 0.2098242), wk = 0.0028329 k( 346) = ( 0.3333333 0.5773503 0.2214811), wk = 0.0028329 k( 347) = ( 0.3333333 0.5773503 0.2331380), wk = 0.0028329 k( 348) = ( 0.3333333 0.5773503 0.2447949), wk = 0.0028329 k( 349) = ( 0.3333333 0.5773503 0.2564518), wk = 0.0028329 k( 350) = ( 0.3333333 0.5773503 0.2681087), wk = 0.0028329 k( 351) = ( 0.3333333 0.5773503 0.2797656), wk = 0.0028329 k( 352) = ( 0.3333333 0.5773503 0.2914225), wk = 0.0028329 k( 353) = ( 0.3333333 0.5773503 0.3030794), 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 0.3273809 -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 0.1726190 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 0.0476190 -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 0.3461539), 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 0.4038462), 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 0.3273809 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 0.1726190 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 0.0476190 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 0.4038462), 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 0.3461539), 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 0.0961539), 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 0.1538462), 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 0.3461539), 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: 32487 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 24053 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 182, 30) NL pseudopotentials 0.09 Mb ( 91, 62) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 901) G-vector shells 0.00 Mb ( 438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 182, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) The potential is recalculated from file : ./FeBr2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.8 secs Computing kpt #: 7 total cpu time spent up to now is 3.9 secs Computing kpt #: 8 total cpu time spent up to now is 4.0 secs Computing kpt #: 9 total cpu time spent up to now is 4.1 secs Computing kpt #: 10 total cpu time spent up to now is 4.2 secs Computing kpt #: 11 total cpu time spent up to now is 4.4 secs Computing kpt #: 12 total cpu time spent up to now is 4.5 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.7 secs Computing kpt #: 15 total cpu time spent up to now is 4.9 secs Computing kpt #: 16 total cpu time spent up to now is 5.0 secs Computing kpt #: 17 total cpu time spent up to now is 5.1 secs Computing kpt #: 18 total cpu time spent up to now is 5.3 secs Computing kpt #: 19 total cpu time spent up to now is 5.4 secs Computing kpt #: 20 total cpu time spent up to now is 5.6 secs Computing kpt #: 21 total cpu time spent up to now is 6.5 secs Computing kpt #: 22 total cpu time spent up to now is 6.7 secs Computing kpt #: 23 total cpu time spent up to now is 6.8 secs Computing kpt #: 24 total cpu time spent up to now is 7.0 secs Computing kpt #: 25 total cpu time spent up to now is 7.1 secs Computing kpt #: 26 total cpu time spent up to now is 7.3 secs Computing kpt #: 27 total cpu time spent up to now is 7.4 secs Computing kpt #: 28 total cpu time spent up to now is 7.5 secs Computing kpt #: 29 total cpu time spent up to now is 7.7 secs Computing kpt #: 30 total cpu time spent up to now is 7.8 secs Computing kpt #: 31 total cpu time spent up to now is 7.9 secs Computing kpt #: 32 total cpu time spent up to now is 8.1 secs Computing kpt #: 33 total cpu time spent up to now is 8.2 secs Computing kpt #: 34 total cpu time spent up to now is 8.3 secs Computing kpt #: 35 total cpu time spent up to now is 8.4 secs Computing kpt #: 36 total cpu time spent up to now is 8.6 secs Computing kpt #: 37 total cpu time spent up to now is 8.7 secs Computing kpt #: 38 total cpu time spent up to now is 8.8 secs Computing kpt #: 39 total cpu time spent up to now is 9.0 secs Computing kpt #: 40 total cpu time spent up to now is 9.1 secs Computing kpt #: 41 total cpu time spent up to now is 9.2 secs Computing kpt #: 42 total cpu time spent up to now is 9.4 secs Computing kpt #: 43 total cpu time spent up to now is 9.5 secs Computing kpt #: 44 total cpu time spent up to now is 9.6 secs Computing kpt #: 45 total cpu time spent up to now is 9.8 secs Computing kpt #: 46 total cpu time spent up to now is 9.9 secs Computing kpt #: 47 total cpu time spent up to now is 10.0 secs Computing kpt #: 48 total cpu time spent up to now is 10.2 secs Computing kpt #: 49 total cpu time spent up to now is 10.3 secs Computing kpt #: 50 total cpu time spent up to now is 10.4 secs Computing kpt #: 51 total cpu time spent up to now is 10.5 secs Computing kpt #: 52 total cpu time spent up to now is 10.7 secs Computing kpt #: 53 total cpu time spent up to now is 10.8 secs Computing kpt #: 54 total cpu time spent up to now is 10.9 secs Computing kpt #: 55 total cpu time spent up to now is 11.0 secs Computing kpt #: 56 total cpu time spent up to now is 11.2 secs Computing kpt #: 57 total cpu time spent up to now is 11.3 secs Computing kpt #: 58 total cpu time spent up to now is 11.4 secs Computing kpt #: 59 total cpu time spent up to now is 11.6 secs Computing kpt #: 60 total cpu time spent up to now is 11.7 secs Computing kpt #: 61 total cpu time spent up to now is 11.8 secs Computing kpt #: 62 total cpu time spent up to now is 11.9 secs Computing kpt #: 63 total cpu time spent up to now is 12.1 secs Computing kpt #: 64 total cpu time spent up to now is 12.2 secs Computing kpt #: 65 total cpu time spent up to now is 12.4 secs Computing kpt #: 66 total cpu time spent up to now is 12.5 secs Computing kpt #: 67 total cpu time spent up to now is 12.6 secs Computing kpt #: 68 total cpu time spent up to now is 12.8 secs Computing kpt #: 69 total cpu time spent up to now is 12.9 secs Computing kpt #: 70 total cpu time spent up to now is 13.1 secs Computing kpt #: 71 total cpu time spent up to now is 13.2 secs Computing kpt #: 72 total cpu time spent up to now is 13.4 secs Computing kpt #: 73 total cpu time spent up to now is 13.5 secs Computing kpt #: 74 total cpu time spent up to now is 13.7 secs Computing kpt #: 75 total cpu time spent up to now is 13.9 secs Computing kpt #: 76 total cpu time spent up to now is 14.0 secs Computing kpt #: 77 total cpu time spent up to now is 14.2 secs Computing kpt #: 78 total cpu time spent up to now is 14.4 secs Computing kpt #: 79 total cpu time spent up to now is 14.5 secs Computing kpt #: 80 total cpu time spent up to now is 14.7 secs Computing kpt #: 81 total cpu time spent up to now is 14.9 secs Computing kpt #: 82 total cpu time spent up to now is 15.1 secs Computing kpt #: 83 total cpu time spent up to now is 15.2 secs Computing kpt #: 84 total cpu time spent up to now is 15.4 secs Computing kpt #: 85 total cpu time spent up to now is 15.5 secs Computing kpt #: 86 total cpu time spent up to now is 15.7 secs Computing kpt #: 87 total cpu time spent up to now is 15.8 secs Computing kpt #: 88 total cpu time spent up to now is 15.9 secs Computing kpt #: 89 total cpu time spent up to now is 16.1 secs Computing kpt #: 90 total cpu time spent up to now is 16.2 secs Computing kpt #: 91 total cpu time spent up to now is 16.4 secs Computing kpt #: 92 total cpu time spent up to now is 16.5 secs Computing kpt #: 93 total cpu time spent up to now is 16.6 secs Computing kpt #: 94 total cpu time spent up to now is 16.8 secs Computing kpt #: 95 total cpu time spent up to now is 16.9 secs Computing kpt #: 96 total cpu time spent up to now is 17.0 secs Computing kpt #: 97 total cpu time spent up to now is 17.2 secs Computing kpt #: 98 total cpu time spent up to now is 17.3 secs Computing kpt #: 99 total cpu time spent up to now is 17.4 secs Computing kpt #: 100 total cpu time spent up to now is 17.6 secs Computing kpt #: 101 total cpu time spent up to now is 17.7 secs Computing kpt #: 102 total cpu time spent up to now is 17.8 secs Computing kpt #: 103 total cpu time spent up to now is 18.0 secs Computing kpt #: 104 total cpu time spent up to now is 18.1 secs Computing kpt #: 105 total cpu time spent up to now is 18.2 secs Computing kpt #: 106 total cpu time spent up to now is 18.4 secs Computing kpt #: 107 total cpu time spent up to now is 18.5 secs Computing kpt #: 108 total cpu time spent up to now is 18.6 secs Computing kpt #: 109 total cpu time spent up to now is 18.8 secs Computing kpt #: 110 total cpu time spent up to now is 19.0 secs Computing kpt #: 111 total cpu time spent up to now is 19.1 secs Computing kpt #: 112 total cpu time spent up to now is 19.3 secs Computing kpt #: 113 total cpu time spent up to now is 19.5 secs Computing kpt #: 114 total cpu time spent up to now is 19.8 secs Computing kpt #: 115 total cpu time spent up to now is 19.9 secs Computing kpt #: 116 total cpu time spent up to now is 20.1 secs Computing kpt #: 117 total cpu time spent up to now is 20.3 secs Computing kpt #: 118 total cpu time spent up to now is 20.4 secs Computing kpt #: 119 total cpu time spent up to now is 20.6 secs Computing kpt #: 120 total cpu time spent up to now is 20.7 secs Computing kpt #: 121 total cpu time spent up to now is 20.9 secs Computing kpt #: 122 total cpu time spent up to now is 21.0 secs Computing kpt #: 123 total cpu time spent up to now is 21.2 secs Computing kpt #: 124 total cpu time spent up to now is 21.3 secs Computing kpt #: 125 total cpu time spent up to now is 21.4 secs Computing kpt #: 126 total cpu time spent up to now is 21.5 secs Computing kpt #: 127 total cpu time spent up to now is 21.6 secs Computing kpt #: 128 total cpu time spent up to now is 21.8 secs Computing kpt #: 129 total cpu time spent up to now is 21.9 secs Computing kpt #: 130 total cpu time spent up to now is 22.0 secs Computing kpt #: 131 total cpu time spent up to now is 22.1 secs Computing kpt #: 132 total cpu time spent up to now is 22.2 secs Computing kpt #: 133 total cpu time spent up to now is 22.3 secs Computing kpt #: 134 total cpu time spent up to now is 22.4 secs Computing kpt #: 135 total cpu time spent up to now is 22.5 secs Computing kpt #: 136 total cpu time spent up to now is 22.6 secs Computing kpt #: 137 total cpu time spent up to now is 22.7 secs Computing kpt #: 138 total cpu time spent up to now is 22.8 secs Computing kpt #: 139 total cpu time spent up to now is 23.0 secs Computing kpt #: 140 total cpu time spent up to now is 23.1 secs Computing kpt #: 141 total cpu time spent up to now is 23.2 secs Computing kpt #: 142 total cpu time spent up to now is 23.3 secs Computing kpt #: 143 total cpu time spent up to now is 23.4 secs Computing kpt #: 144 total cpu time spent up to now is 23.5 secs Computing kpt #: 145 total cpu time spent up to now is 23.6 secs Computing kpt #: 146 total cpu time spent up to now is 23.7 secs Computing kpt #: 147 total cpu time spent up to now is 23.8 secs Computing kpt #: 148 total cpu time spent up to now is 23.9 secs Computing kpt #: 149 total cpu time spent up to now is 24.1 secs Computing kpt #: 150 total cpu time spent up to now is 24.2 secs Computing kpt #: 151 total cpu time spent up to now is 24.3 secs Computing kpt #: 152 total cpu time spent up to now is 24.4 secs Computing kpt #: 153 total cpu time spent up to now is 24.5 secs Computing kpt #: 154 total cpu time spent up to now is 24.6 secs Computing kpt #: 155 total cpu time spent up to now is 24.7 secs Computing kpt #: 156 total cpu time spent up to now is 24.8 secs Computing kpt #: 157 total cpu time spent up to now is 25.0 secs Computing kpt #: 158 total cpu time spent up to now is 25.1 secs Computing kpt #: 159 total cpu time spent up to now is 25.2 secs Computing kpt #: 160 total cpu time spent up to now is 25.3 secs Computing kpt #: 161 total cpu time spent up to now is 25.4 secs Computing kpt #: 162 total cpu time spent up to now is 25.5 secs Computing kpt #: 163 total cpu time spent up to now is 25.6 secs Computing kpt #: 164 total cpu time spent up to now is 25.8 secs Computing kpt #: 165 total cpu time spent up to now is 25.9 secs Computing kpt #: 166 total cpu time spent up to now is 26.0 secs Computing kpt #: 167 total cpu time spent up to now is 26.1 secs Computing kpt #: 168 total cpu time spent up to now is 26.2 secs Computing kpt #: 169 total cpu time spent up to now is 26.3 secs Computing kpt #: 170 total cpu time spent up to now is 26.5 secs Computing kpt #: 171 total cpu time spent up to now is 26.6 secs Computing kpt #: 172 total cpu time spent up to now is 26.7 secs Computing kpt #: 173 total cpu time spent up to now is 26.8 secs Computing kpt #: 174 total cpu time spent up to now is 26.9 secs Computing kpt #: 175 total cpu time spent up to now is 27.0 secs Computing kpt #: 176 total cpu time spent up to now is 27.2 secs Computing kpt #: 177 total cpu time spent up to now is 27.3 secs Computing kpt #: 178 total cpu time spent up to now is 27.4 secs Computing kpt #: 179 total cpu time spent up to now is 27.5 secs Computing kpt #: 180 total cpu time spent up to now is 27.7 secs Computing kpt #: 181 total cpu time spent up to now is 27.8 secs Computing kpt #: 182 total cpu time spent up to now is 27.9 secs Computing kpt #: 183 total cpu time spent up to now is 28.1 secs Computing kpt #: 184 total cpu time spent up to now is 28.2 secs Computing kpt #: 185 total cpu time spent up to now is 28.4 secs Computing kpt #: 186 total cpu time spent up to now is 28.5 secs Computing kpt #: 187 total cpu time spent up to now is 28.6 secs Computing kpt #: 188 total cpu time spent up to now is 28.8 secs Computing kpt #: 189 total cpu time spent up to now is 28.9 secs Computing kpt #: 190 total cpu time spent up to now is 29.0 secs Computing kpt #: 191 total cpu time spent up to now is 29.2 secs Computing kpt #: 192 total cpu time spent up to now is 29.3 secs Computing kpt #: 193 total cpu time spent up to now is 29.4 secs Computing kpt #: 194 total cpu time spent up to now is 29.6 secs Computing kpt #: 195 total cpu time spent up to now is 29.7 secs Computing kpt #: 196 total cpu time spent up to now is 29.8 secs Computing kpt #: 197 total cpu time spent up to now is 29.9 secs Computing kpt #: 198 total cpu time spent up to now is 30.1 secs Computing kpt #: 199 total cpu time spent up to now is 30.2 secs Computing kpt #: 200 total cpu time spent up to now is 30.3 secs Computing kpt #: 201 total cpu time spent up to now is 30.4 secs Computing kpt #: 202 total cpu time spent up to now is 30.6 secs Computing kpt #: 203 total cpu time spent up to now is 30.7 secs Computing kpt #: 204 total cpu time spent up to now is 30.8 secs Computing kpt #: 205 total cpu time spent up to now is 30.9 secs Computing kpt #: 206 total cpu time spent up to now is 31.1 secs Computing kpt #: 207 total cpu time spent up to now is 31.2 secs Computing kpt #: 208 total cpu time spent up to now is 31.3 secs Computing kpt #: 209 total cpu time spent up to now is 31.4 secs Computing kpt #: 210 total cpu time spent up to now is 31.5 secs Computing kpt #: 211 total cpu time spent up to now is 31.7 secs Computing kpt #: 212 total cpu time spent up to now is 31.8 secs Computing kpt #: 213 total cpu time spent up to now is 31.9 secs Computing kpt #: 214 total cpu time spent up to now is 32.0 secs Computing kpt #: 215 total cpu time spent up to now is 32.1 secs Computing kpt #: 216 total cpu time spent up to now is 32.2 secs Computing kpt #: 217 total cpu time spent up to now is 32.4 secs Computing kpt #: 218 total cpu time spent up to now is 32.5 secs Computing kpt #: 219 total cpu time spent up to now is 32.6 secs Computing kpt #: 220 total cpu time spent up to now is 32.7 secs Computing kpt #: 221 total cpu time spent up to now is 32.8 secs Computing kpt #: 222 total cpu time spent up to now is 33.0 secs Computing kpt #: 223 total cpu time spent up to now is 33.1 secs Computing kpt #: 224 total cpu time spent up to now is 33.2 secs Computing kpt #: 225 total cpu time spent up to now is 33.4 secs Computing kpt #: 226 total cpu time spent up to now is 33.5 secs Computing kpt #: 227 total cpu time spent up to now is 33.6 secs Computing kpt #: 228 total cpu time spent up to now is 33.7 secs Computing kpt #: 229 total cpu time spent up to now is 33.9 secs Computing kpt #: 230 total cpu time spent up to now is 34.0 secs Computing kpt #: 231 total cpu time spent up to now is 34.1 secs Computing kpt #: 232 total cpu time spent up to now is 34.3 secs Computing kpt #: 233 total cpu time spent up to now is 34.4 secs Computing kpt #: 234 total cpu time spent up to now is 34.5 secs Computing kpt #: 235 total cpu time spent up to now is 34.7 secs Computing kpt #: 236 total cpu time spent up to now is 34.8 secs Computing kpt #: 237 total cpu time spent up to now is 35.0 secs Computing kpt #: 238 total cpu time spent up to now is 35.1 secs Computing kpt #: 239 total cpu time spent up to now is 35.2 secs Computing kpt #: 240 total cpu time spent up to now is 35.4 secs Computing kpt #: 241 total cpu time spent up to now is 35.6 secs Computing kpt #: 242 total cpu time spent up to now is 35.7 secs Computing kpt #: 243 total cpu time spent up to now is 35.9 secs Computing kpt #: 244 total cpu time spent up to now is 36.1 secs Computing kpt #: 245 total cpu time spent up to now is 36.2 secs Computing kpt #: 246 total cpu time spent up to now is 36.4 secs Computing kpt #: 247 total cpu time spent up to now is 36.6 secs Computing kpt #: 248 total cpu time spent up to now is 36.8 secs Computing kpt #: 249 total cpu time spent up to now is 36.9 secs Computing kpt #: 250 total cpu time spent up to now is 37.1 secs Computing kpt #: 251 total cpu time spent up to now is 37.3 secs Computing kpt #: 252 total cpu time spent up to now is 37.5 secs Computing kpt #: 253 total cpu time spent up to now is 37.6 secs Computing kpt #: 254 total cpu time spent up to now is 37.8 secs Computing kpt #: 255 total cpu time spent up to now is 38.0 secs Computing kpt #: 256 total cpu time spent up to now is 38.2 secs Computing kpt #: 257 total cpu time spent up to now is 38.3 secs Computing kpt #: 258 total cpu time spent up to now is 38.5 secs Computing kpt #: 259 total cpu time spent up to now is 38.6 secs Computing kpt #: 260 total cpu time spent up to now is 38.8 secs Computing kpt #: 261 total cpu time spent up to now is 38.9 secs Computing kpt #: 262 total cpu time spent up to now is 39.1 secs Computing kpt #: 263 total cpu time spent up to now is 39.2 secs Computing kpt #: 264 total cpu time spent up to now is 39.4 secs Computing kpt #: 265 total cpu time spent up to now is 39.5 secs Computing kpt #: 266 total cpu time spent up to now is 39.7 secs Computing kpt #: 267 total cpu time spent up to now is 39.8 secs Computing kpt #: 268 total cpu time spent up to now is 39.9 secs Computing kpt #: 269 total cpu time spent up to now is 40.1 secs Computing kpt #: 270 total cpu time spent up to now is 40.2 secs Computing kpt #: 271 total cpu time spent up to now is 40.4 secs Computing kpt #: 272 total cpu time spent up to now is 40.5 secs Computing kpt #: 273 total cpu time spent up to now is 40.6 secs Computing kpt #: 274 total cpu time spent up to now is 40.8 secs Computing kpt #: 275 total cpu time spent up to now is 41.0 secs Computing kpt #: 276 total cpu time spent up to now is 41.1 secs Computing kpt #: 277 total cpu time spent up to now is 41.2 secs Computing kpt #: 278 total cpu time spent up to now is 41.4 secs Computing kpt #: 279 total cpu time spent up to now is 41.5 secs Computing kpt #: 280 total cpu time spent up to now is 41.6 secs Computing kpt #: 281 total cpu time spent up to now is 41.8 secs Computing kpt #: 282 total cpu time spent up to now is 41.9 secs Computing kpt #: 283 total cpu time spent up to now is 42.0 secs Computing kpt #: 284 total cpu time spent up to now is 42.1 secs Computing kpt #: 285 total cpu time spent up to now is 42.3 secs Computing kpt #: 286 total cpu time spent up to now is 42.4 secs Computing kpt #: 287 total cpu time spent up to now is 42.5 secs Computing kpt #: 288 total cpu time spent up to now is 42.6 secs Computing kpt #: 289 total cpu time spent up to now is 42.8 secs Computing kpt #: 290 total cpu time spent up to now is 42.9 secs Computing kpt #: 291 total cpu time spent up to now is 43.0 secs Computing kpt #: 292 total cpu time spent up to now is 43.1 secs Computing kpt #: 293 total cpu time spent up to now is 43.2 secs Computing kpt #: 294 total cpu time spent up to now is 43.3 secs Computing kpt #: 295 total cpu time spent up to now is 43.5 secs Computing kpt #: 296 total cpu time spent up to now is 43.6 secs Computing kpt #: 297 total cpu time spent up to now is 43.7 secs Computing kpt #: 298 total cpu time spent up to now is 43.8 secs Computing kpt #: 299 total cpu time spent up to now is 43.9 secs Computing kpt #: 300 total cpu time spent up to now is 44.0 secs Computing kpt #: 301 total cpu time spent up to now is 44.2 secs Computing kpt #: 302 total cpu time spent up to now is 44.3 secs Computing kpt #: 303 total cpu time spent up to now is 44.4 secs Computing kpt #: 304 total cpu time spent up to now is 44.5 secs Computing kpt #: 305 total cpu time spent up to now is 44.6 secs Computing kpt #: 306 total cpu time spent up to now is 44.8 secs Computing kpt #: 307 total cpu time spent up to now is 44.9 secs Computing kpt #: 308 total cpu time spent up to now is 45.0 secs Computing kpt #: 309 total cpu time spent up to now is 45.1 secs Computing kpt #: 310 total cpu time spent up to now is 45.3 secs Computing kpt #: 311 total cpu time spent up to now is 45.4 secs Computing kpt #: 312 total cpu time spent up to now is 45.5 secs Computing kpt #: 313 total cpu time spent up to now is 45.6 secs Computing kpt #: 314 total cpu time spent up to now is 45.8 secs Computing kpt #: 315 total cpu time spent up to now is 45.9 secs Computing kpt #: 316 total cpu time spent up to now is 46.0 secs Computing kpt #: 317 total cpu time spent up to now is 46.2 secs Computing kpt #: 318 total cpu time spent up to now is 46.3 secs Computing kpt #: 319 total cpu time spent up to now is 46.4 secs Computing kpt #: 320 total cpu time spent up to now is 46.5 secs Computing kpt #: 321 total cpu time spent up to now is 46.7 secs Computing kpt #: 322 total cpu time spent up to now is 46.8 secs Computing kpt #: 323 total cpu time spent up to now is 46.9 secs Computing kpt #: 324 total cpu time spent up to now is 47.1 secs Computing kpt #: 325 total cpu time spent up to now is 47.2 secs Computing kpt #: 326 total cpu time spent up to now is 47.3 secs Computing kpt #: 327 total cpu time spent up to now is 47.5 secs Computing kpt #: 328 total cpu time spent up to now is 47.7 secs Computing kpt #: 329 total cpu time spent up to now is 47.8 secs Computing kpt #: 330 total cpu time spent up to now is 48.0 secs Computing kpt #: 331 total cpu time spent up to now is 48.2 secs Computing kpt #: 332 total cpu time spent up to now is 48.4 secs Computing kpt #: 333 total cpu time spent up to now is 48.6 secs Computing kpt #: 334 total cpu time spent up to now is 48.7 secs Computing kpt #: 335 total cpu time spent up to now is 48.9 secs Computing kpt #: 336 total cpu time spent up to now is 49.1 secs Computing kpt #: 337 total cpu time spent up to now is 49.3 secs Computing kpt #: 338 total cpu time spent up to now is 49.5 secs Computing kpt #: 339 total cpu time spent up to now is 49.6 secs Computing kpt #: 340 total cpu time spent up to now is 49.8 secs Computing kpt #: 341 total cpu time spent up to now is 50.0 secs Computing kpt #: 342 total cpu time spent up to now is 50.2 secs Computing kpt #: 343 total cpu time spent up to now is 50.4 secs Computing kpt #: 344 total cpu time spent up to now is 50.6 secs Computing kpt #: 345 total cpu time spent up to now is 50.7 secs Computing kpt #: 346 total cpu time spent up to now is 50.9 secs Computing kpt #: 347 total cpu time spent up to now is 51.1 secs Computing kpt #: 348 total cpu time spent up to now is 51.3 secs Computing kpt #: 349 total cpu time spent up to now is 51.4 secs Computing kpt #: 350 total cpu time spent up to now is 51.6 secs Computing kpt #: 351 total cpu time spent up to now is 51.8 secs Computing kpt #: 352 total cpu time spent up to now is 51.9 secs Computing kpt #: 353 total cpu time spent up to now is 52.1 secs ethr = 4.55E-08, avg # of iterations = 15.2 total cpu time spent up to now is 52.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3009 PWs) bands (ev): -10.7896 -10.7896 -10.1101 -10.1101 -0.4274 -0.4274 1.9573 1.9573 2.1961 2.1961 2.8720 2.8720 3.4553 3.4553 3.4598 3.4598 4.7416 4.7416 4.7682 4.7682 4.8671 4.8671 5.8933 5.8933 5.9801 5.9801 8.0882 8.0882 9.9073 9.9073 k = 0.0102 0.0059-0.0000 ( 2997 PWs) bands (ev): -10.7891 -10.7891 -10.1098 -10.1098 -0.4264 -0.4264 1.9562 1.9562 2.1950 2.1950 2.8696 2.8696 3.4525 3.4525 3.4561 3.4561 4.7426 4.7426 4.7691 4.7691 4.8679 4.8679 5.8930 5.8930 5.9794 5.9794 8.0935 8.0935 9.9128 9.9128 k = 0.0204 0.0118-0.0000 ( 2995 PWs) bands (ev): -10.7874 -10.7874 -10.1091 -10.1091 -0.4234 -0.4234 1.9529 1.9529 2.1916 2.1916 2.8624 2.8624 3.4383 3.4383 3.4514 3.4514 4.7454 4.7454 4.7714 4.7714 4.8703 4.8703 5.8919 5.8919 5.9772 5.9772 8.1095 8.1095 9.9292 9.9292 k = 0.0306 0.0177-0.0000 ( 2991 PWs) bands (ev): -10.7846 -10.7846 -10.1078 -10.1078 -0.4184 -0.4184 1.9472 1.9472 2.1862 2.1862 2.8502 2.8502 3.4138 3.4138 3.4451 3.4451 4.7496 4.7496 4.7754 4.7754 4.8744 4.8744 5.8900 5.8900 5.9738 5.9738 8.1359 8.1359 9.9563 9.9563 k = 0.0408 0.0236-0.0000 ( 2991 PWs) bands (ev): -10.7806 -10.7806 -10.1061 -10.1061 -0.4115 -0.4115 1.9390 1.9390 2.1791 2.1791 2.8324 2.8324 3.3813 3.3813 3.4365 3.4365 4.7542 4.7542 4.7812 4.7812 4.8802 4.8802 5.8874 5.8874 5.9691 5.9691 8.1723 8.1723 9.9937 9.9937 k = 0.0510 0.0295-0.0000 ( 2989 PWs) bands (ev): -10.7756 -10.7756 -10.1039 -10.1039 -0.4025 -0.4025 1.9280 1.9280 2.1706 2.1706 2.8085 2.8085 3.3423 3.3423 3.4256 3.4256 4.7583 4.7583 4.7889 4.7889 4.8878 4.8878 5.8841 5.8841 5.9636 5.9636 8.2184 8.2184 10.0409 10.0409 k = 0.0612 0.0353-0.0000 ( 2985 PWs) bands (ev): -10.7695 -10.7695 -10.1012 -10.1012 -0.3917 -0.3917 1.9140 1.9140 2.1612 2.1612 2.7779 2.7779 3.2987 3.2987 3.4125 3.4125 4.7614 4.7614 4.7987 4.7987 4.8971 4.8971 5.8801 5.8801 5.9576 5.9576 8.2734 8.2734 10.0973 10.0973 k = 0.0714 0.0412-0.0000 ( 2991 PWs) bands (ev): -10.7623 -10.7623 -10.0981 -10.0981 -0.3789 -0.3789 1.8968 1.8968 2.1513 2.1513 2.7398 2.7398 3.2524 3.2524 3.3973 3.3973 4.7631 4.7631 4.8102 4.8102 4.9077 4.9077 5.8754 5.8754 5.9513 5.9513 8.3367 8.3367 10.1619 10.1619 k = 0.0816 0.0471-0.0000 ( 2991 PWs) bands (ev): -10.7540 -10.7540 -10.0945 -10.0945 -0.3642 -0.3642 1.8760 1.8760 2.1414 2.1414 2.6937 2.6937 3.2050 3.2050 3.3800 3.3800 4.7635 4.7635 4.8232 4.8232 4.9196 4.9196 5.8703 5.8703 5.9450 5.9450 8.4076 8.4076 10.2341 10.2341 k = 0.0918 0.0530-0.0000 ( 2991 PWs) bands (ev): -10.7447 -10.7447 -10.0905 -10.0905 -0.3476 -0.3476 1.8517 1.8517 2.1317 2.1317 2.6394 2.6394 3.1579 3.1579 3.3607 3.3607 4.7628 4.7628 4.8373 4.8373 4.9324 4.9324 5.8648 5.8648 5.9389 5.9389 8.4853 8.4853 10.3128 10.3128 k = 0.1020 0.0589-0.0000 ( 2991 PWs) bands (ev): -10.7344 -10.7344 -10.0861 -10.0861 -0.3292 -0.3292 1.8239 1.8239 2.1224 2.1224 2.5770 2.5770 3.1121 3.1121 3.3394 3.3394 4.7611 4.7611 4.8521 4.8521 4.9457 4.9457 5.8593 5.8593 5.9333 5.9333 8.5689 8.5689 10.3968 10.3968 k = 0.1122 0.0648-0.0000 ( 2992 PWs) bands (ev): -10.7231 -10.7231 -10.0813 -10.0813 -0.3089 -0.3089 1.7925 1.7925 2.1138 2.1138 2.5071 2.5071 3.0680 3.0680 3.3163 3.3163 4.7585 4.7585 4.8673 4.8673 4.9593 4.9593 5.8540 5.8540 5.9283 5.9283 8.6574 8.6574 10.4849 10.4849 k = 0.1224 0.0707-0.0000 ( 2994 PWs) bands (ev): -10.7108 -10.7108 -10.0762 -10.0762 -0.2869 -0.2869 1.7578 1.7578 2.1057 2.1057 2.4308 2.4308 3.0256 3.0256 3.2912 3.2912 4.7553 4.7553 4.8827 4.8827 4.9731 4.9731 5.8491 5.8491 5.9239 5.9239 8.7502 8.7502 10.5755 10.5755 k = 0.1327 0.0766-0.0000 ( 2994 PWs) bands (ev): -10.6976 -10.6976 -10.0707 -10.0707 -0.2632 -0.2632 1.7198 1.7198 2.0982 2.0982 2.3493 2.3493 2.9847 2.9847 3.2644 3.2644 4.7514 4.7514 4.8982 4.8982 4.9869 4.9869 5.8449 5.8449 5.9202 5.9202 8.8461 8.8461 10.6668 10.6668 k = 0.1429 0.0825-0.0000 ( 3002 PWs) bands (ev): -10.6835 -10.6835 -10.0649 -10.0649 -0.2379 -0.2379 1.6789 1.6789 2.0912 2.0912 2.2638 2.2638 2.9451 2.9451 3.2357 3.2357 4.7469 4.7469 4.9134 4.9134 5.0006 5.0006 5.8416 5.8416 5.9172 5.9172 8.9444 8.9444 10.7565 10.7565 k = 0.1531 0.0884-0.0000 ( 3000 PWs) bands (ev): -10.6686 -10.6686 -10.0589 -10.0589 -0.2110 -0.2110 1.6350 1.6350 2.0845 2.0845 2.1758 2.1758 2.9063 2.9063 3.2054 3.2054 4.7420 4.7420 4.9284 4.9284 5.0141 5.0141 5.8395 5.8395 5.9150 5.9150 9.0441 9.0441 10.8417 10.8417 k = 0.1633 0.0943-0.0000 ( 2996 PWs) bands (ev): -10.6528 -10.6528 -10.0526 -10.0526 -0.1826 -0.1826 1.5882 1.5882 2.0758 2.0758 2.0888 2.0888 2.8681 2.8681 3.1735 3.1735 4.7367 4.7367 4.9430 4.9430 5.0274 5.0274 5.8384 5.8384 5.9136 5.9136 9.1444 9.1444 10.9189 10.9189 k = 0.1735 0.1002-0.0000 ( 3000 PWs) bands (ev): -10.6362 -10.6362 -10.0460 -10.0460 -0.1527 -0.1527 1.5384 1.5384 1.9957 1.9957 2.0733 2.0733 2.8304 2.8304 3.1401 3.1401 4.7309 4.7309 4.9571 4.9571 5.0403 5.0403 5.8385 5.8385 5.9130 5.9130 9.2441 9.2441 10.9838 10.9838 k = 0.1837 0.1060-0.0000 ( 2998 PWs) bands (ev): -10.6189 -10.6189 -10.0394 -10.0394 -0.1216 -0.1216 1.4857 1.4857 1.9070 1.9070 2.0676 2.0676 2.7930 2.7930 3.1053 3.1053 4.7249 4.7249 4.9706 4.9706 5.0529 5.0529 5.8397 5.8397 5.9133 5.9133 9.3424 9.3424 11.0318 11.0318 k = 0.1939 0.1119-0.0000 ( 3008 PWs) bands (ev): -10.6010 -10.6010 -10.0326 -10.0326 -0.0894 -0.0894 1.4297 1.4297 1.8203 1.8203 2.0624 2.0624 2.7557 2.7557 3.0692 3.0692 4.7185 4.7185 4.9835 4.9835 5.0650 5.0650 5.8420 5.8420 5.9143 5.9143 9.4383 9.4383 11.0592 11.0592 k = 0.2041 0.1178-0.0000 ( 3008 PWs) bands (ev): -10.5824 -10.5824 -10.0256 -10.0256 -0.0561 -0.0561 1.3702 1.3702 1.7367 1.7367 2.0574 2.0574 2.7187 2.7187 3.0321 3.0321 4.7119 4.7119 4.9957 4.9957 5.0768 5.0768 5.8453 5.8453 5.9163 5.9163 9.5306 9.5306 11.0647 11.0647 k = 0.2143 0.1237-0.0000 ( 3014 PWs) bands (ev): -10.5632 -10.5632 -10.0187 -10.0187 -0.0220 -0.0220 1.3073 1.3073 1.6572 1.6572 2.0526 2.0526 2.6818 2.6818 2.9940 2.9940 4.7051 4.7051 5.0072 5.0072 5.0881 5.0881 5.8495 5.8495 5.9191 5.9191 9.6183 9.6183 11.0500 11.0500 k = 0.2245 0.1296-0.0000 ( 3010 PWs) bands (ev): -10.5435 -10.5435 -10.0117 -10.0117 0.0126 0.0126 1.2410 1.2410 1.5825 1.5825 2.0481 2.0481 2.6450 2.6450 2.9551 2.9551 4.6981 4.6981 5.0181 5.0181 5.0989 5.0989 5.8545 5.8545 5.9227 5.9227 9.7000 9.7000 11.0193 11.0193 k = 0.2347 0.1355-0.0000 ( 3012 PWs) bands (ev): -10.5233 -10.5233 -10.0048 -10.0048 0.0475 0.0475 1.1717 1.1717 1.5129 1.5129 2.0438 2.0438 2.6084 2.6084 2.9155 2.9155 4.6909 4.6909 5.0282 5.0282 5.1092 5.1092 5.8600 5.8600 5.9270 5.9270 9.7745 9.7745 10.9777 10.9777 k = 0.2449 0.1414-0.0000 ( 3006 PWs) bands (ev): -10.5027 -10.5027 -9.9979 -9.9979 0.0821 0.0821 1.1004 1.1004 1.4485 1.4485 2.0397 2.0397 2.5720 2.5720 2.8756 2.8756 4.6837 4.6837 5.0376 5.0376 5.1190 5.1190 5.8660 5.8660 5.9320 5.9320 9.8404 9.8404 10.9301 10.9301 k = 0.2551 0.1473-0.0000 ( 3006 PWs) bands (ev): -10.4818 -10.4818 -9.9912 -9.9912 0.1160 0.1160 1.0285 1.0285 1.3888 1.3888 2.0359 2.0359 2.5357 2.5357 2.8353 2.8353 4.6764 4.6764 5.0463 5.0463 5.1282 5.1282 5.8724 5.8724 5.9376 5.9376 9.8960 9.8960 10.8808 10.8808 k = 0.2653 0.1532-0.0000 ( 3006 PWs) bands (ev): -10.4606 -10.4606 -9.9846 -9.9846 0.1483 0.1483 0.9574 0.9574 1.3336 1.3336 2.0323 2.0323 2.4996 2.4996 2.7949 2.7949 4.6691 4.6691 5.0543 5.0543 5.1369 5.1369 5.8790 5.8790 5.9436 5.9436 9.9400 9.9400 10.8330 10.8330 k = 0.2755 0.1591-0.0000 ( 3010 PWs) bands (ev): -10.4392 -10.4392 -9.9782 -9.9782 0.1779 0.1779 0.8889 0.8889 1.2824 1.2824 2.0290 2.0290 2.4637 2.4637 2.7545 2.7545 4.6618 4.6618 5.0615 5.0615 5.1451 5.1451 5.8857 5.8857 5.9501 5.9501 9.9711 9.9711 10.7894 10.7894 k = 0.2857 0.1650-0.0000 ( 3014 PWs) bands (ev): -10.4176 -10.4176 -9.9721 -9.9721 0.2030 0.2030 0.8254 0.8254 1.2350 1.2350 2.0261 2.0261 2.4280 2.4280 2.7143 2.7143 4.6545 4.6545 5.0681 5.0681 5.1528 5.1528 5.8925 5.8925 5.9567 5.9567 9.9884 9.9884 10.7520 10.7520 k = 0.2959 0.1708-0.0000 ( 3016 PWs) bands (ev): -10.3960 -10.3960 -9.9663 -9.9663 0.2214 0.2214 0.7694 0.7694 1.1914 1.1914 2.0234 2.0234 2.3925 2.3925 2.6745 2.6745 4.6473 4.6473 5.0740 5.0740 5.1599 5.1599 5.8992 5.8992 5.9636 5.9636 9.9920 9.9920 10.7214 10.7214 k = 0.3061 0.1767-0.0000 ( 3016 PWs) bands (ev): -10.3744 -10.3744 -9.9608 -9.9608 0.2303 0.2303 0.7240 0.7240 1.1518 1.1518 2.0211 2.0211 2.3571 2.3571 2.6351 2.6351 4.6402 4.6402 5.0793 5.0793 5.1664 5.1664 5.9057 5.9057 5.9704 5.9704 9.9832 9.9832 10.6974 10.6974 k = 0.3163 0.1826-0.0000 ( 3012 PWs) bands (ev): -10.3529 -10.3529 -9.9558 -9.9558 0.2268 0.2268 0.6916 0.6916 1.1165 1.1165 2.0192 2.0192 2.3218 2.3218 2.5963 2.5963 4.6333 4.6333 5.0840 5.0840 5.1724 5.1724 5.9121 5.9121 5.9771 5.9771 9.9637 9.9637 10.6788 10.6788 k = 0.3265 0.1885-0.0000 ( 3024 PWs) bands (ev): -10.3315 -10.3315 -9.9511 -9.9511 0.2098 0.2098 0.6731 0.6731 1.0861 1.0861 2.0176 2.0176 2.2867 2.2867 2.5583 2.5583 4.6265 4.6265 5.0881 5.0881 5.1778 5.1778 5.9183 5.9183 5.9837 5.9837 9.9362 9.9362 10.6640 10.6640 k = 0.3367 0.1944-0.0000 ( 3016 PWs) bands (ev): -10.3104 -10.3104 -9.9470 -9.9470 0.1808 0.1808 0.6662 0.6662 1.0616 1.0616 2.0165 2.0165 2.2516 2.2516 2.5212 2.5212 4.6200 4.6200 5.0918 5.0918 5.1827 5.1827 5.9241 5.9241 5.9901 5.9901 9.9032 9.9032 10.6515 10.6515 k = 0.3469 0.2003-0.0000 ( 3012 PWs) bands (ev): -10.2896 -10.2896 -9.9433 -9.9433 0.1430 0.1430 0.6666 0.6666 1.0443 1.0443 2.0156 2.0156 2.2166 2.2166 2.4852 2.4852 4.6136 4.6136 5.0950 5.0950 5.1869 5.1869 5.9297 5.9297 5.9962 5.9962 9.8669 9.8669 10.6398 10.6398 k = 0.3571 0.2062-0.0000 ( 3016 PWs) bands (ev): -10.2692 -10.2692 -9.9402 -9.9402 0.1000 0.1000 0.6695 0.6695 1.0353 1.0353 2.0150 2.0150 2.1818 2.1818 2.4503 2.4503 4.6075 4.6075 5.0977 5.0977 5.1905 5.1905 5.9348 5.9348 6.0020 6.0020 9.8291 9.8291 10.6283 10.6283 k = 0.3673 0.2121-0.0000 ( 3016 PWs) bands (ev): -10.2493 -10.2493 -9.9377 -9.9377 0.0546 0.0546 0.6712 0.6712 1.0357 1.0357 2.0144 2.0144 2.1475 2.1475 2.4167 2.4167 4.6018 4.6018 5.1001 5.1001 5.1936 5.1936 5.9395 5.9395 6.0075 6.0075 9.7912 9.7912 10.6164 10.6164 k = 0.3776 0.2180-0.0000 ( 3018 PWs) bands (ev): -10.2299 -10.2299 -9.9357 -9.9357 0.0091 0.0091 0.6696 0.6696 1.0457 1.0457 2.0132 2.0132 2.1141 2.1141 2.3845 2.3845 4.5963 4.5963 5.1021 5.1021 5.1961 5.1961 5.9438 5.9438 6.0126 6.0126 9.7542 9.7542 10.6041 10.6041 k = 0.3878 0.2239-0.0000 ( 3018 PWs) bands (ev): -10.2113 -10.2113 -9.9343 -9.9343 -0.0354 -0.0354 0.6642 0.6642 1.0642 1.0642 2.0095 2.0095 2.0837 2.0837 2.3537 2.3537 4.5912 4.5912 5.1038 5.1038 5.1981 5.1981 5.9476 5.9476 6.0174 6.0174 9.7189 9.7189 10.5914 10.5914 k = 0.3980 0.2298-0.0000 ( 3018 PWs) bands (ev): -10.1935 -10.1935 -9.9335 -9.9335 -0.0777 -0.0777 0.6557 0.6557 1.0897 1.0897 1.9988 1.9988 2.0610 2.0610 2.3245 2.3245 4.5864 4.5864 5.1052 5.1052 5.1996 5.1996 5.9510 5.9510 6.0218 6.0218 9.6858 9.6858 10.5785 10.5785 k = 0.4082 0.2357-0.0000 ( 3014 PWs) bands (ev): -10.1765 -10.1765 -9.9333 -9.9333 -0.1172 -0.1172 0.6452 0.6452 1.1204 1.1204 1.9763 1.9763 2.0505 2.0505 2.2968 2.2968 4.5820 4.5820 5.1064 5.1064 5.2008 5.2008 5.9540 5.9540 6.0258 6.0258 9.6553 9.6553 10.5657 10.5657 k = 0.4184 0.2415-0.0000 ( 3018 PWs) bands (ev): -10.1606 -10.1606 -9.9336 -9.9336 -0.1534 -0.1534 0.6336 0.6336 1.1546 1.1546 1.9458 1.9458 2.0490 2.0490 2.2707 2.2707 4.5780 4.5780 5.1073 5.1073 5.2015 5.2015 5.9565 5.9565 6.0295 6.0295 9.6277 9.6277 10.5533 10.5533 k = 0.4286 0.2474-0.0000 ( 3014 PWs) bands (ev): -10.1458 -10.1458 -9.9344 -9.9344 -0.1860 -0.1860 0.6220 0.6220 1.1909 1.1909 1.9122 1.9122 2.0516 2.0516 2.2462 2.2462 4.5744 4.5744 5.1081 5.1081 5.2019 5.2019 5.9587 5.9587 6.0327 6.0327 9.6032 9.6032 10.5416 10.5416 k = 0.4388 0.2533-0.0000 ( 3026 PWs) bands (ev): -10.1323 -10.1323 -9.9356 -9.9356 -0.2147 -0.2147 0.6110 0.6110 1.2278 1.2278 1.8778 1.8778 2.0565 2.0565 2.2233 2.2233 4.5713 4.5713 5.1086 5.1086 5.2021 5.2021 5.9604 5.9604 6.0355 6.0355 9.5817 9.5817 10.5308 10.5308 k = 0.4490 0.2592-0.0000 ( 3028 PWs) bands (ev): -10.1203 -10.1203 -9.9371 -9.9371 -0.2393 -0.2393 0.6011 0.6011 1.2643 1.2643 1.8440 1.8440 2.0630 2.0630 2.2019 2.2019 4.5686 4.5686 5.1090 5.1090 5.2021 5.2021 5.9619 5.9619 6.0380 6.0380 9.5636 9.5636 10.5213 10.5213 k = 0.4592 0.2651-0.0000 ( 3020 PWs) bands (ev): -10.1101 -10.1101 -9.9387 -9.9387 -0.2596 -0.2596 0.5926 0.5926 1.2990 1.2990 1.8120 1.8120 2.0709 2.0709 2.1821 2.1821 4.5664 4.5664 5.1094 5.1094 5.2021 5.2021 5.9631 5.9631 6.0400 6.0400 9.5487 9.5487 10.5132 10.5132 k = 0.4694 0.2710-0.0000 ( 3016 PWs) bands (ev): -10.1017 -10.1017 -9.9402 -9.9402 -0.2755 -0.2755 0.5857 0.5857 1.3300 1.3300 1.7831 1.7831 2.0799 2.0799 2.1639 2.1639 4.5647 4.5647 5.1096 5.1096 5.2020 5.2020 5.9640 5.9640 6.0416 6.0416 9.5372 9.5372 10.5067 10.5067 k = 0.4796 0.2769-0.0000 ( 3018 PWs) bands (ev): -10.0955 -10.0955 -9.9415 -9.9415 -0.2869 -0.2869 0.5807 0.5807 1.3554 1.3554 1.7595 1.7595 2.0900 2.0900 2.1472 2.1472 4.5635 4.5635 5.1097 5.1097 5.2019 5.2019 5.9646 5.9646 6.0427 6.0427 9.5289 9.5289 10.5020 10.5020 k = 0.4898 0.2828-0.0000 ( 3018 PWs) bands (ev): -10.0917 -10.0917 -9.9424 -9.9424 -0.2938 -0.2938 0.5777 0.5777 1.3723 1.3723 1.7436 1.7436 2.1007 2.1007 2.1326 2.1326 4.5627 4.5627 5.1098 5.1098 5.2018 5.2018 5.9650 5.9650 6.0434 6.0434 9.5240 9.5240 10.4992 10.4992 k = 0.5000 0.2887-0.0000 ( 3018 PWs) bands (ev): -10.0904 -10.0904 -9.9427 -9.9427 -0.2961 -0.2961 0.5767 0.5767 1.3783 1.3783 1.7380 1.7380 2.1077 2.1077 2.1242 2.1242 4.5625 4.5625 5.1098 5.1098 5.2018 5.2018 5.9651 5.9651 6.0436 6.0436 9.5223 9.5223 10.4982 10.4982 k = 0.5000 0.2887-0.0000 ( 3018 PWs) bands (ev): -10.0904 -10.0904 -9.9427 -9.9427 -0.2961 -0.2961 0.5767 0.5767 1.3783 1.3783 1.7380 1.7380 2.1077 2.1077 2.1242 2.1242 4.5625 4.5625 5.1098 5.1098 5.2018 5.2018 5.9651 5.9651 6.0436 6.0436 9.5223 9.5223 10.4982 10.4982 k = 0.4940 0.2990-0.0000 ( 3018 PWs) bands (ev): -10.0902 -10.0902 -9.9426 -9.9426 -0.2952 -0.2952 0.5772 0.5772 1.3784 1.3784 1.7379 1.7379 2.1032 2.1032 2.1234 2.1234 4.5646 4.5646 5.1098 5.1098 5.2017 5.2017 5.9645 5.9645 6.0416 6.0416 9.5238 9.5238 10.5048 10.5048 k = 0.4881 0.3093-0.0000 ( 3020 PWs) bands (ev): -10.0895 -10.0895 -9.9424 -9.9424 -0.2924 -0.2924 0.5788 0.5788 1.3788 1.3788 1.7378 1.7378 2.0903 2.0903 2.1206 2.1206 4.5708 4.5708 5.1098 5.1098 5.2015 5.2015 5.9625 5.9625 6.0357 6.0357 9.5282 9.5282 10.5245 10.5245 k = 0.4821 0.3196-0.0000 ( 3024 PWs) bands (ev): -10.0882 -10.0882 -9.9420 -9.9420 -0.2879 -0.2879 0.5815 0.5815 1.3794 1.3794 1.7374 1.7374 2.0694 2.0694 2.1154 2.1154 4.5809 4.5809 5.1098 5.1098 5.2010 5.2010 5.9592 5.9592 6.0262 6.0262 9.5352 9.5352 10.5571 10.5571 k = 0.4762 0.3299-0.0000 ( 3024 PWs) bands (ev): -10.0866 -10.0866 -9.9414 -9.9414 -0.2816 -0.2816 0.5853 0.5853 1.3802 1.3802 1.7369 1.7369 2.0413 2.0413 2.1080 2.1080 4.5946 4.5946 5.1098 5.1098 5.2004 5.2004 5.9542 5.9542 6.0137 6.0137 9.5444 9.5444 10.6021 10.6021 k = 0.4702 0.3402-0.0000 ( 3020 PWs) bands (ev): -10.0844 -10.0844 -9.9407 -9.9407 -0.2735 -0.2735 0.5900 0.5900 1.3812 1.3812 1.7361 1.7361 2.0064 2.0064 2.0984 2.0984 4.6113 4.6113 5.1098 5.1098 5.1997 5.1997 5.9472 5.9472 5.9992 5.9992 9.5554 9.5554 10.6588 10.6588 k = 0.4643 0.3505-0.0000 ( 3014 PWs) bands (ev): -10.0818 -10.0818 -9.9399 -9.9399 -0.2637 -0.2637 0.5958 0.5958 1.3823 1.3823 1.7350 1.7350 1.9656 1.9656 2.0868 2.0868 4.6306 4.6306 5.1099 5.1099 5.1990 5.1990 5.9371 5.9371 5.9840 5.9840 9.5674 9.5674 10.7265 10.7265 k = 0.4583 0.3608-0.0000 ( 3010 PWs) bands (ev): -10.0788 -10.0788 -9.9390 -9.9390 -0.2522 -0.2522 0.6025 0.6025 1.3833 1.3833 1.7335 1.7335 1.9196 1.9196 2.0734 2.0734 4.6518 4.6518 5.1099 5.1099 5.1982 5.1982 5.9231 5.9231 5.9696 5.9696 9.5796 9.5796 10.8044 10.8044 k = 0.4524 0.3712-0.0000 ( 3014 PWs) bands (ev): -10.0753 -10.0753 -9.9380 -9.9380 -0.2390 -0.2390 0.6100 0.6100 1.3841 1.3841 1.7313 1.7313 1.8697 1.8697 2.0583 2.0583 4.6744 4.6744 5.1100 5.1100 5.1973 5.1973 5.9049 5.9049 5.9569 5.9569 9.5913 9.5913 10.8914 10.8914 k = 0.4464 0.3815-0.0000 ( 3026 PWs) bands (ev): -10.0714 -10.0714 -9.9370 -9.9370 -0.2243 -0.2243 0.6184 0.6184 1.3844 1.3844 1.7283 1.7283 1.8168 1.8168 2.0417 2.0417 4.6979 4.6979 5.1101 5.1101 5.1965 5.1965 5.8835 5.8835 5.9455 5.9455 9.6018 9.6018 10.9867 10.9867 k = 0.4405 0.3918-0.0000 ( 3030 PWs) bands (ev): -10.0672 -10.0672 -9.9359 -9.9359 -0.2080 -0.2080 0.6275 0.6275 1.3837 1.3837 1.7239 1.7239 1.7629 1.7629 2.0239 2.0239 4.7218 4.7218 5.1102 5.1102 5.1959 5.1959 5.8602 5.8602 5.9346 5.9346 9.6104 9.6104 11.0890 11.0890 k = 0.4345 0.4021-0.0000 ( 3026 PWs) bands (ev): -10.0625 -10.0625 -9.9349 -9.9349 -0.1902 -0.1902 0.6371 0.6371 1.3811 1.3811 1.7038 1.7038 1.7237 1.7237 2.0053 2.0053 4.7456 4.7456 5.1105 5.1105 5.1954 5.1954 5.8362 5.8362 5.9237 5.9237 9.6165 9.6165 11.1974 11.1974 k = 0.4286 0.4124-0.0000 ( 3022 PWs) bands (ev): -10.0576 -10.0576 -9.9338 -9.9338 -0.1711 -0.1711 0.6473 0.6473 1.3753 1.3753 1.6533 1.6533 1.7156 1.7156 1.9861 1.9861 4.7689 4.7689 5.1109 5.1109 5.1952 5.1952 5.8123 5.8123 5.9125 5.9125 9.6198 9.6198 11.3105 11.3105 k = 0.4226 0.4227-0.0000 ( 3012 PWs) bands (ev): -10.0523 -10.0523 -9.9329 -9.9329 -0.1507 -0.1507 0.6578 0.6578 1.3641 1.3641 1.6062 1.6062 1.7080 1.7080 1.9668 1.9668 4.7914 4.7914 5.1113 5.1113 5.1954 5.1954 5.7891 5.7891 5.9008 5.9008 9.6202 9.6202 11.4273 11.4273 k = 0.4167 0.4330-0.0000 ( 3010 PWs) bands (ev): -10.0467 -10.0467 -9.9321 -9.9321 -0.1292 -0.1292 0.6684 0.6684 1.3445 1.3445 1.5675 1.5675 1.6991 1.6991 1.9475 1.9475 4.8126 4.8126 5.1118 5.1118 5.1959 5.1959 5.7670 5.7670 5.8885 5.8885 9.6174 9.6174 11.5463 11.5463 k = 0.4107 0.4433-0.0000 ( 3010 PWs) bands (ev): -10.0409 -10.0409 -9.9314 -9.9314 -0.1067 -0.1067 0.6788 0.6788 1.3146 1.3146 1.5402 1.5402 1.6888 1.6888 1.9288 1.9288 4.8324 4.8324 5.1125 5.1125 5.1969 5.1969 5.7464 5.7464 5.8757 5.8757 9.6119 9.6119 11.6664 11.6664 k = 0.4048 0.4536-0.0000 ( 3010 PWs) bands (ev): -10.0348 -10.0348 -9.9309 -9.9309 -0.0835 -0.0835 0.6889 0.6889 1.2755 1.2755 1.5237 1.5237 1.6771 1.6771 1.9107 1.9107 4.8505 4.8505 5.1132 5.1132 5.1982 5.1982 5.7276 5.7276 5.8624 5.8624 9.6038 9.6038 11.7862 11.7862 k = 0.3988 0.4639-0.0000 ( 3014 PWs) bands (ev): -10.0286 -10.0286 -9.9307 -9.9307 -0.0597 -0.0597 0.6982 0.6982 1.2307 1.2307 1.5151 1.5151 1.6645 1.6645 1.8935 1.8935 4.8667 4.8667 5.1142 5.1142 5.2000 5.2000 5.7109 5.7109 5.8486 5.8486 9.5936 9.5936 11.9041 11.9041 k = 0.3929 0.4743-0.0000 ( 3014 PWs) bands (ev): -10.0222 -10.0222 -9.9308 -9.9308 -0.0356 -0.0356 0.7063 0.7063 1.1840 1.1840 1.5113 1.5113 1.6516 1.6516 1.8772 1.8772 4.8811 4.8811 5.1154 5.1154 5.2022 5.2022 5.6965 5.6965 5.8344 5.8344 9.5819 9.5819 12.0188 12.0188 k = 0.3869 0.4846-0.0000 ( 3004 PWs) bands (ev): -10.0156 -10.0156 -9.9312 -9.9312 -0.0115 -0.0115 0.7127 0.7127 1.1383 1.1383 1.5096 1.5096 1.6395 1.6395 1.8616 1.8616 4.8935 4.8935 5.1168 5.1168 5.2048 5.2048 5.6845 5.6845 5.8199 5.8199 9.5691 9.5691 12.1289 12.1289 k = 0.3810 0.4949-0.0000 ( 3006 PWs) bands (ev): -10.0090 -10.0090 -9.9319 -9.9319 0.0121 0.0121 0.7168 0.7168 1.0957 1.0957 1.5080 1.5080 1.6297 1.6297 1.8464 1.8464 4.9039 4.9039 5.1184 5.1184 5.2075 5.2075 5.6751 5.6751 5.8052 5.8052 9.5558 9.5558 12.2329 12.2329 k = 0.3750 0.5052-0.0000 ( 3010 PWs) bands (ev): -10.0023 -10.0023 -9.9332 -9.9332 0.0348 0.0348 0.7182 0.7182 1.0579 1.0579 1.5050 1.5050 1.6235 1.6235 1.8316 1.8316 4.9124 4.9124 5.1202 5.1202 5.2103 5.2103 5.6682 5.6682 5.7904 5.7904 9.5425 9.5425 12.3295 12.3295 k = 0.3690 0.5155-0.0000 ( 3018 PWs) bands (ev): -9.9956 -9.9956 -9.9348 -9.9348 0.0561 0.0561 0.7165 0.7165 1.0261 1.0261 1.4999 1.4999 1.6221 1.6221 1.8167 1.8167 4.9191 4.9191 5.1220 5.1220 5.2131 5.2131 5.6641 5.6641 5.7755 5.7755 9.5298 9.5298 12.4178 12.4178 k = 0.3631 0.5258-0.0000 ( 3008 PWs) bands (ev): -9.9890 -9.9890 -9.9370 -9.9370 0.0753 0.0753 0.7120 0.7120 1.0008 1.0008 1.4928 1.4928 1.6255 1.6255 1.8017 1.8017 4.9243 4.9243 5.1239 5.1239 5.2158 5.2158 5.6627 5.6627 5.7609 5.7609 9.5181 9.5181 12.4970 12.4970 k = 0.3571 0.5361-0.0000 ( 3008 PWs) bands (ev): -9.9824 -9.9824 -9.9398 -9.9398 0.0918 0.0918 0.7057 0.7057 0.9819 0.9819 1.4849 1.4849 1.6329 1.6329 1.7863 1.7863 4.9280 4.9280 5.1257 5.1257 5.2181 5.2181 5.6638 5.6638 5.7464 5.7464 9.5078 9.5078 12.5666 12.5666 k = 0.3512 0.5464-0.0000 ( 3012 PWs) bands (ev): -9.9759 -9.9759 -9.9432 -9.9432 0.1050 0.1050 0.6987 0.6987 0.9686 0.9686 1.4775 1.4775 1.6433 1.6433 1.7708 1.7708 4.9306 4.9306 5.1272 5.1272 5.2201 5.2201 5.6676 5.6676 5.7324 5.7324 9.4992 9.4992 12.6264 12.6264 k = 0.3452 0.5567-0.0000 ( 3004 PWs) bands (ev): -9.9695 -9.9695 -9.9472 -9.9472 0.1145 0.1145 0.6928 0.6928 0.9599 0.9599 1.4716 1.4716 1.6553 1.6553 1.7557 1.7557 4.9323 4.9323 5.1283 5.1283 5.2215 5.2215 5.6739 5.6739 5.7189 5.7189 9.4929 9.4929 12.6762 12.6762 k = 0.3393 0.5670-0.0000 ( 3008 PWs) bands (ev): -9.9634 -9.9634 -9.9519 -9.9519 0.1200 0.1200 0.6889 0.6889 0.9550 0.9550 1.4679 1.4679 1.6665 1.6665 1.7428 1.7428 4.9332 4.9332 5.1291 5.1291 5.2224 5.2224 5.6824 5.6824 5.7061 5.7061 9.4888 9.4888 12.7145 12.7145 k = 0.3333 0.5774-0.0000 ( 3012 PWs) bands (ev): -9.9579 -9.9579 -9.9569 -9.9569 0.1217 0.1217 0.6876 0.6876 0.9534 0.9534 1.4666 1.4666 1.6719 1.6719 1.7369 1.7369 4.9334 4.9334 5.1293 5.1293 5.2227 5.2227 5.6909 5.6909 5.6961 5.6961 9.4874 9.4874 12.7321 12.7321 k = 0.3333 0.5774-0.0000 ( 3012 PWs) bands (ev): -9.9579 -9.9579 -9.9569 -9.9569 0.1217 0.1217 0.6876 0.6876 0.9534 0.9534 1.4666 1.4666 1.6719 1.6719 1.7369 1.7369 4.9334 4.9334 5.1293 5.1293 5.2227 5.2227 5.6909 5.6909 5.6961 5.6961 9.4874 9.4874 12.7321 12.7321 k = 0.3274 0.5670-0.0000 ( 3004 PWs) bands (ev): -9.9636 -9.9636 -9.9517 -9.9517 0.1202 0.1202 0.6887 0.6887 0.9551 0.9551 1.4678 1.4678 1.6658 1.6658 1.7435 1.7435 4.9332 4.9332 5.1291 5.1291 5.2224 5.2224 5.6818 5.6818 5.7066 5.7066 9.4889 9.4889 12.7161 12.7161 k = 0.3214 0.5567-0.0000 ( 3002 PWs) bands (ev): -9.9706 -9.9706 -9.9463 -9.9463 0.1162 0.1162 0.6914 0.6914 0.9604 0.9604 1.4711 1.4711 1.6511 1.6511 1.7602 1.7602 4.9326 4.9326 5.1283 5.1283 5.2216 5.2216 5.6713 5.6713 5.7211 5.7211 9.4933 9.4933 12.6845 12.6845 k = 0.3155 0.5464-0.0000 ( 3002 PWs) bands (ev): -9.9784 -9.9784 -9.9413 -9.9413 0.1107 0.1107 0.6946 0.6946 0.9698 0.9698 1.4755 1.4755 1.6333 1.6333 1.7820 1.7820 4.9317 4.9317 5.1270 5.1270 5.2202 5.2202 5.6615 5.6615 5.7373 5.7373 9.5008 9.5008 12.6474 12.6474 k = 0.3095 0.5361-0.0000 ( 3006 PWs) bands (ev): -9.9871 -9.9871 -9.9365 -9.9365 0.1045 0.1045 0.6973 0.6973 0.9837 0.9837 1.4793 1.4793 1.6159 1.6159 1.8070 1.8070 4.9305 4.9305 5.1253 5.1253 5.2183 5.2183 5.6527 5.6527 5.7548 5.7548 9.5115 9.5115 12.6069 12.6069 k = 0.3036 0.5258-0.0000 ( 3006 PWs) bands (ev): -9.9966 -9.9966 -9.9322 -9.9322 0.0987 0.0987 0.6991 0.6991 1.0022 1.0022 1.4796 1.4796 1.6026 1.6026 1.8343 1.8343 4.9290 4.9290 5.1232 5.1232 5.2161 5.2161 5.6446 5.6446 5.7734 5.7734 9.5255 9.5255 12.5639 12.5639 k = 0.2976 0.5155-0.0000 ( 3014 PWs) bands (ev): -10.0069 -10.0069 -9.9283 -9.9283 0.0939 0.0939 0.6996 0.6996 1.0248 1.0248 1.4728 1.4728 1.5972 1.5972 1.8635 1.8635 4.9272 4.9272 5.1208 5.1208 5.2135 5.2135 5.6375 5.6375 5.7928 5.7928 9.5426 9.5426 12.5186 12.5186 k = 0.2917 0.5052-0.0000 ( 3010 PWs) bands (ev): -10.0181 -10.0181 -9.9249 -9.9249 0.0908 0.0908 0.6991 0.6991 1.0509 1.0509 1.4576 1.4576 1.6013 1.6013 1.8944 1.8944 4.9251 4.9251 5.1183 5.1183 5.2108 5.2108 5.6311 5.6311 5.8128 5.8128 9.5631 9.5631 12.4711 12.4711 k = 0.2857 0.4949-0.0000 ( 3010 PWs) bands (ev): -10.0302 -10.0302 -9.9219 -9.9219 0.0899 0.0899 0.6979 0.6979 1.0794 1.0794 1.4361 1.4361 1.6131 1.6131 1.9268 1.9268 4.9226 4.9226 5.1158 5.1158 5.2080 5.2080 5.6256 5.6256 5.8332 5.8332 9.5869 9.5869 12.4216 12.4216 k = 0.2798 0.4846-0.0000 ( 3006 PWs) bands (ev): -10.0431 -10.0431 -9.9193 -9.9193 0.0915 0.0915 0.6967 0.6967 1.1088 1.1088 1.4117 1.4117 1.6302 1.6302 1.9607 1.9607 4.9196 4.9196 5.1133 5.1133 5.2051 5.2051 5.6207 5.6207 5.8536 5.8536 9.6139 9.6139 12.3698 12.3698 k = 0.2738 0.4743-0.0000 ( 3014 PWs) bands (ev): -10.0569 -10.0569 -9.9173 -9.9173 0.0959 0.0959 0.6957 0.6957 1.1369 1.1369 1.3876 1.3876 1.6509 1.6509 1.9958 1.9958 4.9161 4.9161 5.1109 5.1109 5.2022 5.2022 5.6165 5.6165 5.8739 5.8739 9.6440 9.6440 12.3158 12.3158 k = 0.2679 0.4639-0.0000 ( 3006 PWs) bands (ev): -10.0715 -10.0715 -9.9159 -9.9159 0.1034 0.1034 0.6954 0.6954 1.1602 1.1602 1.3681 1.3681 1.6742 1.6742 2.0322 2.0322 4.9120 4.9120 5.1087 5.1087 5.1995 5.1995 5.6130 5.6130 5.8938 5.8938 9.6772 9.6772 12.2594 12.2594 k = 0.2619 0.4536-0.0000 ( 3008 PWs) bands (ev): -10.0870 -10.0870 -9.9149 -9.9149 0.1139 0.1139 0.6961 0.6961 1.1730 1.1730 1.3590 1.3590 1.6994 1.6994 2.0696 2.0696 4.9074 4.9074 5.1066 5.1066 5.1969 5.1969 5.6101 5.6101 5.9131 5.9131 9.7132 9.7132 12.2006 12.2006 k = 0.2560 0.4433-0.0000 ( 3012 PWs) bands (ev): -10.1032 -10.1032 -9.9145 -9.9145 0.1275 0.1275 0.6979 0.6979 1.1707 1.1707 1.3653 1.3653 1.7263 1.7263 2.1080 2.1080 4.9022 4.9022 5.1047 5.1047 5.1946 5.1946 5.6079 5.6079 5.9314 5.9314 9.7520 9.7520 12.1391 12.1391 k = 0.2500 0.4330-0.0000 ( 3008 PWs) bands (ev): -10.1202 -10.1202 -9.9146 -9.9146 0.1440 0.1440 0.7010 0.7010 1.1547 1.1547 1.3858 1.3858 1.7548 1.7548 2.1473 2.1473 4.8966 4.8966 5.1028 5.1028 5.1927 5.1927 5.6063 5.6063 5.9488 5.9488 9.7933 9.7933 12.0751 12.0751 k = 0.2440 0.4227-0.0000 ( 3004 PWs) bands (ev): -10.1379 -10.1379 -9.9153 -9.9153 0.1634 0.1634 0.7053 0.7053 1.1308 1.1308 1.4153 1.4153 1.7845 1.7845 2.1874 2.1874 4.8906 4.8906 5.1008 5.1008 5.1910 5.1910 5.6054 5.6054 5.9649 5.9649 9.8370 9.8370 12.0088 12.0088 k = 0.2381 0.4124-0.0000 ( 3004 PWs) bands (ev): -10.1562 -10.1562 -9.9165 -9.9165 0.1852 0.1852 0.7107 0.7107 1.1038 1.1038 1.4493 1.4493 1.8155 1.8155 2.2282 2.2282 4.8843 4.8843 5.0986 5.0986 5.1897 5.1897 5.6051 5.6051 5.9796 5.9796 9.8825 9.8825 11.9404 11.9404 k = 0.2321 0.4021-0.0000 ( 3010 PWs) bands (ev): -10.1753 -10.1753 -9.9182 -9.9182 0.2088 0.2088 0.7172 0.7172 1.0769 1.0769 1.4855 1.4855 1.8476 1.8476 2.2696 2.2696 4.8777 4.8777 5.0959 5.0959 5.1887 5.1887 5.6056 5.6056 5.9927 5.9927 9.9297 9.9297 11.8702 11.8702 k = 0.2262 0.3918-0.0000 ( 3010 PWs) bands (ev): -10.1948 -10.1948 -9.9205 -9.9205 0.2336 0.2336 0.7245 0.7245 1.0524 1.0524 1.5226 1.5226 1.8809 1.8809 2.3114 2.3114 4.8710 4.8710 5.0928 5.0928 5.1880 5.1880 5.6069 5.6069 6.0041 6.0041 9.9778 9.9778 11.7989 11.7989 k = 0.2202 0.3815-0.0000 ( 3010 PWs) bands (ev): -10.2150 -10.2150 -9.9233 -9.9233 0.2584 0.2584 0.7326 0.7326 1.0321 1.0321 1.5598 1.5598 1.9153 1.9153 2.3536 2.3536 4.8644 4.8644 5.0892 5.0892 5.1873 5.1873 5.6091 5.6091 6.0136 6.0136 10.0264 10.0264 11.7270 11.7270 k = 0.2143 0.3712-0.0000 ( 3006 PWs) bands (ev): -10.2356 -10.2356 -9.9265 -9.9265 0.2816 0.2816 0.7417 0.7417 1.0179 1.0179 1.5966 1.5966 1.9508 1.9508 2.3962 2.3962 4.8579 4.8579 5.0849 5.0849 5.1867 5.1867 5.6122 5.6122 6.0212 6.0212 10.0745 10.0745 11.6557 11.6557 k = 0.2083 0.3608-0.0000 ( 3008 PWs) bands (ev): -10.2566 -10.2566 -9.9303 -9.9303 0.3014 0.3014 0.7528 0.7528 1.0110 1.0110 1.6327 1.6327 1.9873 1.9873 2.4389 2.4389 4.8515 4.8515 5.0800 5.0800 5.1859 5.1859 5.6163 5.6163 6.0269 6.0269 10.1210 10.1210 11.5859 11.5859 k = 0.2024 0.3505-0.0000 ( 3010 PWs) bands (ev): -10.2780 -10.2780 -9.9345 -9.9345 0.3154 0.3154 0.7676 0.7676 1.0120 1.0120 1.6678 1.6678 2.0249 2.0249 2.4817 2.4817 4.8454 4.8454 5.0745 5.0745 5.1847 5.1847 5.6214 5.6214 6.0305 6.0305 10.1644 10.1644 11.5192 11.5192 k = 0.1964 0.3402-0.0000 ( 3006 PWs) bands (ev): -10.2996 -10.2996 -9.9391 -9.9391 0.3216 0.3216 0.7885 0.7885 1.0209 1.0209 1.7018 1.7018 2.0635 2.0635 2.5246 2.5246 4.8396 4.8396 5.0685 5.0685 5.1831 5.1831 5.6277 5.6277 6.0321 6.0321 10.2029 10.2029 11.4575 11.4575 k = 0.1905 0.3299-0.0000 ( 3008 PWs) bands (ev): -10.3215 -10.3215 -9.9442 -9.9442 0.3190 0.3190 0.8170 0.8170 1.0370 1.0370 1.7346 1.7346 2.1030 2.1030 2.5674 2.5674 4.8341 4.8341 5.0619 5.0619 5.1808 5.1808 5.6351 5.6351 6.0317 6.0317 10.2340 10.2340 11.4034 11.4034 k = 0.1845 0.3196-0.0000 ( 3016 PWs) bands (ev): -10.3436 -10.3436 -9.9496 -9.9496 0.3077 0.3077 0.8538 0.8538 1.0595 1.0595 1.7659 1.7659 2.1435 2.1435 2.6100 2.6100 4.8290 4.8290 5.0547 5.0547 5.1777 5.1777 5.6436 5.6436 6.0294 6.0294 10.2547 10.2547 11.3595 11.3595 k = 0.1786 0.3093-0.0000 ( 3014 PWs) bands (ev): -10.3658 -10.3658 -9.9554 -9.9554 0.2888 0.2888 0.8983 0.8983 1.0878 1.0878 1.7957 1.7957 2.1849 2.1849 2.6523 2.6523 4.8244 4.8244 5.0470 5.0470 5.1738 5.1738 5.6531 5.6531 6.0253 6.0253 10.2622 10.2622 11.3291 11.3291 k = 0.1726 0.2990-0.0000 ( 3014 PWs) bands (ev): -10.3880 -10.3880 -9.9614 -9.9614 0.2639 0.2639 0.9492 0.9492 1.1216 1.1216 1.8241 1.8241 2.2272 2.2272 2.6944 2.6944 4.8201 4.8201 5.0389 5.0389 5.1691 5.1691 5.6637 5.6637 6.0194 6.0194 10.2538 10.2538 11.3146 11.3146 k = 0.1667 0.2887-0.0000 ( 3012 PWs) bands (ev): -10.4101 -10.4101 -9.9678 -9.9678 0.2346 0.2346 1.0044 1.0044 1.1609 1.1609 1.8508 1.8508 2.2703 2.2703 2.7360 2.7360 4.8162 4.8162 5.0303 5.0303 5.1635 5.1635 5.6752 5.6752 6.0120 6.0120 10.2284 10.2284 11.3172 11.3172 k = 0.1607 0.2784-0.0000 ( 3008 PWs) bands (ev): -10.4322 -10.4322 -9.9743 -9.9743 0.2022 0.2022 1.0620 1.0620 1.2065 1.2065 1.8760 1.8760 2.3143 2.3143 2.7771 2.7771 4.8128 4.8128 5.0214 5.0214 5.1570 5.1570 5.6876 5.6876 6.0034 6.0034 10.1862 10.1862 11.3367 11.3367 k = 0.1548 0.2681-0.0000 ( 3016 PWs) bands (ev): -10.4541 -10.4541 -9.9811 -9.9811 0.1677 0.1677 1.1195 1.1195 1.2593 1.2593 1.8996 1.8996 2.3588 2.3588 2.8177 2.8177 4.8097 4.8097 5.0120 5.0120 5.1496 5.1496 5.7006 5.7006 5.9934 5.9934 10.1291 10.1291 11.3711 11.3711 k = 0.1488 0.2577-0.0000 ( 3018 PWs) bands (ev): -10.4757 -10.4757 -9.9881 -9.9881 0.1320 0.1320 1.1751 1.1751 1.3202 1.3202 1.9216 1.9216 2.4041 2.4041 2.8576 2.8576 4.8070 4.8070 5.0022 5.0022 5.1414 5.1414 5.7142 5.7142 5.9826 5.9826 10.0594 10.0594 11.4182 11.4182 k = 0.1429 0.2474-0.0000 ( 3010 PWs) bands (ev): -10.4971 -10.4971 -9.9951 -9.9951 0.0957 0.0957 1.2281 1.2281 1.3890 1.3890 1.9421 1.9421 2.4498 2.4498 2.8969 2.8969 4.8047 4.8047 4.9921 4.9921 5.1325 5.1325 5.7283 5.7283 5.9712 5.9712 9.9797 9.9797 11.4753 11.4753 k = 0.1369 0.2371-0.0000 ( 3010 PWs) bands (ev): -10.5181 -10.5181 -10.0023 -10.0023 0.0592 0.0592 1.2786 1.2786 1.4644 1.4644 1.9612 1.9612 2.4960 2.4960 2.9353 2.9353 4.8026 4.8026 4.9816 4.9816 5.1228 5.1228 5.7427 5.7427 5.9595 5.9595 9.8921 9.8921 11.5397 11.5397 k = 0.1310 0.2268-0.0000 ( 3010 PWs) bands (ev): -10.5386 -10.5386 -10.0095 -10.0095 0.0229 0.0229 1.3274 1.3274 1.5452 1.5452 1.9789 1.9789 2.5425 2.5425 2.9729 2.9729 4.8008 4.8008 4.9709 4.9709 5.1124 5.1124 5.7573 5.7573 5.9476 5.9476 9.7985 9.7985 11.6052 11.6052 k = 0.1250 0.2165-0.0000 ( 3000 PWs) bands (ev): -10.5587 -10.5587 -10.0167 -10.0167 -0.0130 -0.0130 1.3751 1.3751 1.6298 1.6298 1.9953 1.9953 2.5892 2.5892 3.0096 3.0096 4.7992 4.7992 4.9598 4.9598 5.1014 5.1014 5.7719 5.7719 5.9360 5.9360 9.7002 9.7002 11.5915 11.5915 k = 0.1190 0.2062-0.0000 ( 3004 PWs) bands (ev): -10.5783 -10.5783 -10.0238 -10.0238 -0.0480 -0.0480 1.4220 1.4220 1.7173 1.7173 2.0106 2.0106 2.6361 2.6361 3.0453 3.0453 4.7978 4.7978 4.9485 4.9485 5.0897 5.0897 5.7863 5.7863 5.9249 5.9249 9.5986 9.5986 11.4839 11.4839 k = 0.1131 0.1959-0.0000 ( 3000 PWs) bands (ev): -10.5972 -10.5972 -10.0309 -10.0309 -0.0822 -0.0822 1.4682 1.4682 1.8067 1.8067 2.0248 2.0248 2.6829 2.6829 3.0801 3.0801 4.7966 4.7966 4.9369 4.9369 5.0775 5.0775 5.8003 5.8003 5.9148 5.9148 9.4945 9.4945 11.3700 11.3700 k = 0.1071 0.1856-0.0000 ( 3000 PWs) bands (ev): -10.6156 -10.6156 -10.0379 -10.0379 -0.1152 -0.1152 1.5135 1.5135 1.8970 1.8970 2.0384 2.0384 2.7296 2.7296 3.1137 3.1137 4.7954 4.7954 4.9251 4.9251 5.0648 5.0648 5.8137 5.8137 5.9060 5.9060 9.3889 9.3889 11.2556 11.2556 k = 0.1012 0.1753-0.0000 ( 3000 PWs) bands (ev): -10.6332 -10.6332 -10.0447 -10.0447 -0.1470 -0.1470 1.5580 1.5580 1.9860 1.9860 2.0529 2.0529 2.7761 2.7761 3.1462 3.1462 4.7943 4.7943 4.9131 4.9131 5.0516 5.0516 5.8261 5.8261 5.8990 5.8990 9.2825 9.2825 11.1419 11.1419 k = 0.0952 0.1650-0.0000 ( 3004 PWs) bands (ev): -10.6501 -10.6501 -10.0514 -10.0514 -0.1775 -0.1775 1.6013 1.6013 2.0508 2.0508 2.0905 2.0905 2.8224 2.8224 3.1776 3.1776 4.7931 4.7931 4.9011 4.9011 5.0380 5.0380 5.8370 5.8370 5.8943 5.8943 9.1762 9.1762 11.0293 11.0293 k = 0.0893 0.1546-0.0000 ( 3008 PWs) bands (ev): -10.6661 -10.6661 -10.0578 -10.0578 -0.2065 -0.2065 1.6433 1.6433 2.0678 2.0678 2.1745 2.1745 2.8684 2.8684 3.2077 3.2077 4.7920 4.7920 4.8890 4.8890 5.0239 5.0239 5.8458 5.8458 5.8929 5.8929 9.0705 9.0705 10.9185 10.9185 k = 0.0833 0.1443-0.0000 ( 3008 PWs) bands (ev): -10.6814 -10.6814 -10.0640 -10.0640 -0.2340 -0.2340 1.6837 1.6837 2.0791 2.0791 2.2616 2.2616 2.9144 2.9144 3.2365 3.2365 4.7907 4.7907 4.8769 4.8769 5.0096 5.0096 5.8518 5.8518 5.8951 5.8951 8.9663 8.9663 10.8100 10.8100 k = 0.0774 0.1340-0.0000 ( 3008 PWs) bands (ev): -10.6958 -10.6958 -10.0699 -10.0699 -0.2599 -0.2599 1.7222 1.7222 2.0894 2.0894 2.3464 2.3464 2.9605 2.9605 3.2640 3.2640 4.7891 4.7891 4.8651 4.8651 4.9949 4.9949 5.8556 5.8556 5.9007 5.9007 8.8643 8.8643 10.7043 10.7043 k = 0.0714 0.1237-0.0000 ( 3002 PWs) bands (ev): -10.7092 -10.7092 -10.0755 -10.0755 -0.2840 -0.2840 1.7584 1.7584 2.0994 2.0994 2.4275 2.4275 3.0068 3.0068 3.2900 3.2900 4.7874 4.7874 4.8535 4.8535 4.9801 4.9801 5.8583 5.8583 5.9083 5.9083 8.7653 8.7653 10.6020 10.6020 k = 0.0655 0.1134-0.0000 ( 2988 PWs) bands (ev): -10.7217 -10.7217 -10.0807 -10.0807 -0.3065 -0.3065 1.7921 1.7921 2.1094 2.1094 2.5035 2.5035 3.0538 3.0538 3.3146 3.3146 4.7852 4.7852 4.8423 4.8423 4.9653 4.9653 5.8611 5.8611 5.9167 5.9167 8.6699 8.6699 10.5039 10.5039 k = 0.0595 0.1031-0.0000 ( 2986 PWs) bands (ev): -10.7333 -10.7333 -10.0856 -10.0856 -0.3271 -0.3271 1.8228 1.8228 2.1194 2.1194 2.5733 2.5733 3.1015 3.1015 3.3376 3.3376 4.7826 4.7826 4.8315 4.8315 4.9505 4.9505 5.8642 5.8642 5.9253 5.9253 8.5791 8.5791 10.4107 10.4107 k = 0.0536 0.0928-0.0000 ( 2994 PWs) bands (ev): -10.7438 -10.7438 -10.0901 -10.0901 -0.3459 -0.3459 1.8505 1.8505 2.1296 2.1296 2.6359 2.6359 3.1501 3.1501 3.3589 3.3589 4.7793 4.7793 4.8212 4.8212 4.9361 4.9361 5.8678 5.8678 5.9337 5.9337 8.4936 8.4936 10.3230 10.3230 k = 0.0476 0.0825-0.0000 ( 2994 PWs) bands (ev): -10.7533 -10.7533 -10.0942 -10.0942 -0.3629 -0.3629 1.8748 1.8748 2.1399 2.1399 2.6906 2.6906 3.1992 3.1992 3.3784 3.3784 4.7755 4.7755 4.8117 4.8117 4.9223 4.9223 5.8719 5.8719 5.9418 5.9418 8.4142 8.4142 10.2416 10.2416 k = 0.0417 0.0722-0.0000 ( 2992 PWs) bands (ev): -10.7617 -10.7617 -10.0978 -10.0978 -0.3779 -0.3779 1.8957 1.8957 2.1503 2.1503 2.7373 2.7373 3.2481 3.2481 3.3959 3.3959 4.7710 4.7710 4.8028 4.8028 4.9096 4.9096 5.8761 5.8761 5.9494 5.9494 8.3418 8.3418 10.1675 10.1675 k = 0.0357 0.0619-0.0000 ( 2992 PWs) bands (ev): -10.7691 -10.7691 -10.1010 -10.1010 -0.3909 -0.3909 1.9132 1.9132 2.1605 2.1605 2.7760 2.7760 3.2956 3.2956 3.4115 3.4115 4.7659 4.7659 4.7947 4.7947 4.8982 4.8982 5.8802 5.8802 5.9566 5.9566 8.2772 8.2772 10.1013 10.1013 k = 0.0298 0.0515-0.0000 ( 2990 PWs) bands (ev): -10.7753 -10.7753 -10.1038 -10.1038 -0.4020 -0.4020 1.9274 1.9274 2.1701 2.1701 2.8072 2.8072 3.3401 3.3401 3.4249 3.4249 4.7605 4.7605 4.7873 4.7873 4.8885 4.8885 5.8841 5.8841 5.9631 5.9631 8.2210 8.2210 10.0437 10.0437 k = 0.0238 0.0412-0.0000 ( 2994 PWs) bands (ev): -10.7805 -10.7805 -10.1060 -10.1060 -0.4111 -0.4111 1.9386 1.9386 2.1788 2.1788 2.8316 2.8316 3.3798 3.3798 3.4360 3.4360 4.7550 4.7550 4.7807 4.7807 4.8805 4.8805 5.8873 5.8873 5.9688 5.9688 8.1741 8.1741 9.9955 9.9955 k = 0.0179 0.0309-0.0000 ( 2993 PWs) bands (ev): -10.7845 -10.7845 -10.1078 -10.1078 -0.4182 -0.4182 1.9470 1.9470 2.1860 2.1860 2.8497 2.8497 3.4130 3.4130 3.4448 3.4448 4.7498 4.7498 4.7754 4.7754 4.8745 4.8745 5.8900 5.8900 5.9736 5.9736 8.1369 8.1369 9.9573 9.9573 k = 0.0119 0.0206-0.0000 ( 2997 PWs) bands (ev): -10.7873 -10.7873 -10.1090 -10.1090 -0.4233 -0.4233 1.9528 1.9528 2.1916 2.1916 2.8622 2.8622 3.4379 3.4379 3.4513 3.4513 4.7455 4.7455 4.7715 4.7715 4.8704 4.8704 5.8919 5.8919 5.9772 5.9772 8.1099 8.1099 9.9296 9.9296 k = 0.0060 0.0103-0.0000 ( 3001 PWs) bands (ev): -10.7891 -10.7891 -10.1098 -10.1098 -0.4264 -0.4264 1.9562 1.9562 2.1950 2.1950 2.8696 2.8696 3.4524 3.4524 3.4561 3.4561 4.7426 4.7426 4.7691 4.7691 4.8679 4.8679 5.8930 5.8930 5.9794 5.9794 8.0936 8.0936 9.9129 9.9129 k = 0.0000 0.0000 0.0000 ( 3009 PWs) bands (ev): -10.7896 -10.7896 -10.1101 -10.1101 -0.4274 -0.4274 1.9573 1.9573 2.1961 2.1961 2.8720 2.8720 3.4553 3.4553 3.4598 3.4598 4.7416 4.7416 4.7682 4.7682 4.8671 4.8671 5.8933 5.8933 5.9801 5.9801 8.0882 8.0882 9.9073 9.9073 k = 0.0000 0.0000 0.0000 ( 3009 PWs) bands (ev): -10.7896 -10.7896 -10.1101 -10.1101 -0.4274 -0.4274 1.9573 1.9573 2.1961 2.1961 2.8720 2.8720 3.4553 3.4553 3.4598 3.4598 4.7416 4.7416 4.7682 4.7682 4.8671 4.8671 5.8933 5.8933 5.9801 5.9801 8.0882 8.0882 9.9073 9.9073 k = 0.0000 0.0000 0.0117 ( 3003 PWs) bands (ev): -10.7891 -10.7891 -10.1107 -10.1107 -0.4252 -0.4252 1.9576 1.9576 2.1964 2.1964 2.8701 2.8701 3.4513 3.4513 3.4593 3.4593 4.7417 4.7417 4.7683 4.7683 4.8674 4.8674 5.8938 5.8938 5.9806 5.9806 8.0934 8.0934 9.9079 9.9079 k = 0.0000 0.0000 0.0233 ( 2997 PWs) bands (ev): -10.7877 -10.7877 -10.1126 -10.1126 -0.4186 -0.4186 1.9583 1.9583 2.1971 2.1971 2.8642 2.8642 3.4396 3.4396 3.4578 3.4578 4.7421 4.7421 4.7683 4.7683 4.8685 4.8685 5.8949 5.8949 5.9819 5.9819 8.1090 8.1090 9.9099 9.9099 k = 0.0000 0.0000 0.0350 ( 2997 PWs) bands (ev): -10.7852 -10.7852 -10.1159 -10.1159 -0.4076 -0.4076 1.9596 1.9596 2.1982 2.1982 2.8543 2.8543 3.4206 3.4206 3.4553 3.4553 4.7427 4.7427 4.7682 4.7682 4.8702 4.8702 5.8967 5.8967 5.9840 5.9840 8.1348 8.1348 9.9132 9.9132 k = 0.0000 0.0000 0.0466 ( 2997 PWs) bands (ev): -10.7818 -10.7818 -10.1204 -10.1204 -0.3923 -0.3923 1.9613 1.9613 2.1999 2.1999 2.8398 2.8398 3.3954 3.3954 3.4519 3.4519 4.7435 4.7435 4.7681 4.7681 4.8724 4.8724 5.8993 5.8993 5.9869 5.9869 8.1703 8.1703 9.9177 9.9177 k = 0.0000 0.0000 0.0583 ( 2997 PWs) bands (ev): -10.7774 -10.7774 -10.1261 -10.1261 -0.3727 -0.3727 1.9634 1.9634 2.2019 2.2019 2.8204 2.8204 3.3652 3.3652 3.4475 3.4475 4.7443 4.7443 4.7680 4.7680 4.8751 4.8751 5.9024 5.9024 5.9906 5.9906 8.2150 8.2150 9.9234 9.9234 k = 0.0000 0.0000 0.0699 ( 2985 PWs) bands (ev): -10.7720 -10.7720 -10.1330 -10.1330 -0.3488 -0.3488 1.9660 1.9660 2.2043 2.2043 2.7954 2.7954 3.3314 3.3314 3.4424 3.4424 4.7452 4.7452 4.7678 4.7678 4.8782 4.8782 5.9062 5.9062 5.9950 5.9950 8.2681 8.2681 9.9302 9.9302 k = 0.0000 0.0000 0.0816 ( 2984 PWs) bands (ev): -10.7657 -10.7657 -10.1410 -10.1410 -0.3209 -0.3209 1.9690 1.9690 2.2071 2.2071 2.7641 2.7641 3.2956 3.2956 3.4365 3.4365 4.7460 4.7460 4.7677 4.7677 4.8814 4.8814 5.9106 5.9106 6.0000 6.0000 8.3289 8.3289 9.9378 9.9378 k = 0.0000 0.0000 0.0933 ( 2984 PWs) bands (ev): -10.7586 -10.7586 -10.1502 -10.1502 -0.2890 -0.2890 1.9723 1.9723 2.2103 2.2103 2.7258 2.7258 3.2595 3.2595 3.4299 3.4299 4.7468 4.7469 4.7675 4.7675 4.8847 4.8847 5.9154 5.9154 6.0056 6.0056 8.3966 8.3966 9.9462 9.9462 k = 0.0000 0.0000 0.1049 ( 2960 PWs) bands (ev): -10.7505 -10.7505 -10.1604 -10.1604 -0.2531 -0.2531 1.9759 1.9759 2.2138 2.2138 2.6802 2.6802 3.2245 3.2245 3.4227 3.4227 4.7477 4.7477 4.7674 4.7674 4.8881 4.8881 5.9207 5.9207 6.0117 6.0117 8.4703 8.4703 9.9551 9.9551 k = 0.0000 0.0000 0.1166 ( 2954 PWs) bands (ev): -10.7417 -10.7417 -10.1716 -10.1716 -0.2135 -0.2135 1.9798 1.9798 2.2175 2.2175 2.6272 2.6272 3.1916 3.1916 3.4150 3.4150 4.7483 4.7483 4.7672 4.7672 4.8913 4.8913 5.9262 5.9262 6.0181 6.0181 8.5491 8.5491 9.9643 9.9643 k = 0.0000 0.0000 0.1282 ( 2966 PWs) bands (ev): -10.7320 -10.7320 -10.1837 -10.1837 -0.1704 -0.1704 1.9839 1.9839 2.2214 2.2214 2.5670 2.5670 3.1614 3.1614 3.4070 3.4070 4.7489 4.7489 4.7669 4.7669 4.8943 4.8943 5.9320 5.9320 6.0247 6.0247 8.6320 8.6320 9.9736 9.9736 k = 0.0000 0.0000 0.1399 ( 2966 PWs) bands (ev): -10.7216 -10.7216 -10.1965 -10.1965 -0.1239 -0.1239 1.9881 1.9881 2.2255 2.2255 2.5004 2.5004 3.1342 3.1342 3.3987 3.3987 4.7493 4.7493 4.7666 4.7666 4.8972 4.8972 5.9380 5.9380 6.0316 6.0316 8.7182 8.7182 9.9827 9.9827 k = 0.0000 0.0000 0.1515 ( 2966 PWs) bands (ev): -10.7105 -10.7105 -10.2102 -10.2102 -0.0743 -0.0743 1.9923 1.9923 2.2297 2.2297 2.4285 2.4285 3.1099 3.1099 3.3902 3.3902 4.7497 4.7497 4.7664 4.7664 4.8999 4.8999 5.9440 5.9440 6.0386 6.0386 8.8067 8.8067 9.9912 9.9912 k = 0.0000 0.0000 0.1632 ( 2966 PWs) bands (ev): -10.6988 -10.6988 -10.2244 -10.2244 -0.0218 -0.0218 1.9963 1.9963 2.2340 2.2340 2.3525 2.3525 3.0883 3.0883 3.3817 3.3817 4.7501 4.7501 4.7661 4.7661 4.9024 4.9024 5.9501 5.9501 6.0455 6.0455 8.8967 8.8967 9.9988 9.9988 k = 0.0000 0.0000 0.1749 ( 2978 PWs) bands (ev): -10.6865 -10.6865 -10.2391 -10.2391 0.0331 0.0331 1.9999 1.9999 2.2382 2.2382 2.2736 2.2736 3.0692 3.0692 3.3733 3.3733 4.7503 4.7503 4.7658 4.7658 4.9046 4.9046 5.9560 5.9560 6.0523 6.0523 8.9872 8.9872 10.0051 10.0051 k = 0.0000 0.0000 0.1865 ( 2984 PWs) bands (ev): -10.6738 -10.6738 -10.2543 -10.2543 0.0900 0.0900 2.0024 2.0024 2.1938 2.1938 2.2424 2.2424 3.0522 3.0522 3.3652 3.3652 4.7505 4.7505 4.7656 4.7656 4.9065 4.9065 5.9617 5.9617 6.0589 6.0589 9.0773 9.0773 10.0097 10.0097 k = 0.0000 0.0000 0.1982 ( 2990 PWs) bands (ev): -10.6607 -10.6607 -10.2696 -10.2696 0.1485 0.1485 2.0016 2.0016 2.1163 2.1163 2.2464 2.2464 3.0371 3.0371 3.3574 3.3574 4.7506 4.7506 4.7653 4.7653 4.9083 4.9083 5.9672 5.9672 6.0652 6.0652 9.1661 9.1661 10.0122 10.0122 k = 0.0000 0.0000 0.2098 ( 2984 PWs) bands (ev): -10.6475 -10.6475 -10.2850 -10.2850 0.2078 0.2078 1.9849 1.9849 2.0549 2.0549 2.2503 2.2503 3.0239 3.0239 3.3500 3.3500 4.7508 4.7508 4.7651 4.7651 4.9099 4.9099 5.9724 5.9724 6.0711 6.0711 9.2527 9.2527 10.0121 10.0121 k = 0.0000 0.0000 0.2215 ( 2984 PWs) bands (ev): -10.6342 -10.6342 -10.3001 -10.3001 0.2671 0.2671 1.9285 1.9285 2.0348 2.0348 2.2538 2.2538 3.0123 3.0123 3.3432 3.3432 4.7509 4.7509 4.7649 4.7649 4.9112 4.9112 5.9771 5.9771 6.0766 6.0766 9.3362 9.3362 10.0091 10.0091 k = 0.0000 0.0000 0.2331 ( 2984 PWs) bands (ev): -10.6213 -10.6213 -10.3149 -10.3149 0.3253 0.3253 1.8571 1.8571 2.0325 2.0325 2.2570 2.2570 3.0023 3.0023 3.3371 3.3371 4.7509 4.7509 4.7647 4.7647 4.9124 4.9124 5.9813 5.9813 6.0814 6.0814 9.4156 9.4156 10.0027 10.0027 k = 0.0000 0.0000 0.2448 ( 2978 PWs) bands (ev): -10.6088 -10.6088 -10.3289 -10.3289 0.3809 0.3809 1.7870 1.7870 2.0335 2.0335 2.2599 2.2599 2.9938 2.9938 3.3317 3.3317 4.7510 4.7510 4.7646 4.7646 4.9133 4.9133 5.9851 5.9851 6.0857 6.0857 9.4899 9.4899 9.9927 9.9927 k = 0.0000 0.0000 0.2565 ( 2978 PWs) bands (ev): -10.5973 -10.5973 -10.3416 -10.3416 0.4321 0.4321 1.7230 1.7230 2.0351 2.0351 2.2623 2.2623 2.9869 2.9869 3.3272 3.3272 4.7510 4.7510 4.7644 4.7644 4.9141 4.9141 5.9882 5.9882 6.0893 6.0893 9.5579 9.5579 9.9791 9.9791 k = 0.0000 0.0000 0.2681 ( 2978 PWs) bands (ev): -10.5874 -10.5874 -10.3526 -10.3526 0.4765 0.4765 1.6682 1.6682 2.0367 2.0367 2.2642 2.2642 2.9815 2.9815 3.3236 3.3236 4.7510 4.7510 4.7643 4.7643 4.9147 4.9147 5.9907 5.9907 6.0921 6.0921 9.6180 9.6180 9.9626 9.9626 k = 0.0000 0.0000 0.2798 ( 2978 PWs) bands (ev): -10.5795 -10.5795 -10.3612 -10.3612 0.5113 0.5113 1.6258 1.6258 2.0379 2.0379 2.2656 2.2656 2.9777 2.9777 3.3210 3.3210 4.7511 4.7511 4.7642 4.7642 4.9150 4.9150 5.9925 5.9925 6.0941 6.0941 9.6676 9.6676 9.9448 9.9448 k = 0.0000 0.0000 0.2914 ( 2990 PWs) bands (ev): -10.5745 -10.5745 -10.3667 -10.3667 0.5337 0.5337 1.5988 1.5988 2.0387 2.0387 2.2665 2.2665 2.9754 2.9754 3.3194 3.3194 4.7510 4.7510 4.7642 4.7642 4.9153 4.9153 5.9935 5.9935 6.0953 6.0953 9.7021 9.7021 9.9295 9.9295 k = 0.0000 0.0000 0.3031 ( 2990 PWs) bands (ev): -10.5727 -10.5727 -10.3686 -10.3686 0.5414 0.5414 1.5894 1.5894 2.0389 2.0389 2.2667 2.2667 2.9746 2.9746 3.3189 3.3189 4.7510 4.7510 4.7641 4.7641 4.9153 4.9153 5.9938 5.9938 6.0957 6.0957 9.7150 9.7150 9.9231 9.9231 k = 0.0000 0.0000 0.3031 ( 2990 PWs) bands (ev): -10.5727 -10.5727 -10.3686 -10.3686 0.5414 0.5414 1.5894 1.5894 2.0389 2.0389 2.2667 2.2667 2.9746 2.9746 3.3189 3.3189 4.7510 4.7510 4.7641 4.7641 4.9153 4.9153 5.9938 5.9938 6.0957 6.0957 9.7150 9.7150 9.9231 9.9231 k = 0.0102 0.0059 0.3031 ( 2986 PWs) bands (ev): -10.5722 -10.5722 -10.3683 -10.3683 0.5417 0.5417 1.5866 1.5866 2.0400 2.0400 2.2671 2.2671 2.9719 2.9719 3.3155 3.3155 4.7520 4.7520 4.7649 4.7649 4.9166 4.9166 5.9924 5.9924 6.0939 6.0939 9.7175 9.7175 9.9289 9.9289 k = 0.0204 0.0118 0.3031 ( 2984 PWs) bands (ev): -10.5707 -10.5707 -10.3672 -10.3672 0.5424 0.5424 1.5780 1.5780 2.0430 2.0430 2.2683 2.2683 2.9639 2.9639 3.3054 3.3054 4.7548 4.7548 4.7672 4.7672 4.9204 4.9204 5.9879 5.9879 6.0886 6.0886 9.7250 9.7250 9.9462 9.9462 k = 0.0306 0.0177 0.3031 ( 2984 PWs) bands (ev): -10.5682 -10.5682 -10.3654 -10.3654 0.5437 0.5437 1.5642 1.5642 2.0475 2.0475 2.2703 2.2703 2.9503 2.9503 3.2891 3.2891 4.7587 4.7587 4.7712 4.7712 4.9267 4.9267 5.9802 5.9802 6.0804 6.0804 9.7372 9.7372 9.9746 9.9746 k = 0.0408 0.0236 0.3031 ( 2984 PWs) bands (ev): -10.5648 -10.5648 -10.3630 -10.3630 0.5453 0.5453 1.5457 1.5457 2.0531 2.0531 2.2730 2.2730 2.9313 2.9313 3.2675 3.2675 4.7627 4.7627 4.7775 4.7775 4.9357 4.9357 5.9688 5.9688 6.0701 6.0701 9.7540 9.7540 10.0136 10.0136 k = 0.0510 0.0295 0.3031 ( 2988 PWs) bands (ev): -10.5603 -10.5603 -10.3598 -10.3598 0.5474 0.5474 1.5230 1.5230 2.0592 2.0592 2.2762 2.2762 2.9066 2.9066 3.2417 3.2417 4.7658 4.7658 4.7862 4.7862 4.9473 4.9473 5.9534 5.9534 6.0586 6.0586 9.7748 9.7748 10.0624 10.0624 k = 0.0612 0.0353 0.3031 ( 2992 PWs) bands (ev): -10.5550 -10.5550 -10.3559 -10.3559 0.5497 0.5497 1.4966 1.4966 2.0653 2.0653 2.2799 2.2799 2.8762 2.8762 3.2128 3.2128 4.7681 4.7681 4.7969 4.7969 4.9612 4.9612 5.9339 5.9339 6.0467 6.0467 9.7992 9.7992 10.1202 10.1202 k = 0.0714 0.0412 0.3031 ( 2992 PWs) bands (ev): -10.5486 -10.5486 -10.3514 -10.3514 0.5523 0.5523 1.4672 1.4672 2.0710 2.0710 2.2838 2.2838 2.8403 2.8403 3.1818 3.1818 4.7693 4.7693 4.8092 4.8092 4.9773 4.9773 5.9107 5.9107 6.0349 6.0349 9.8266 9.8266 10.1860 10.1860 k = 0.0816 0.0471 0.3031 ( 2992 PWs) bands (ev): -10.5414 -10.5414 -10.3462 -10.3462 0.5549 0.5549 1.4352 1.4352 2.0761 2.0761 2.2875 2.2875 2.7993 2.7993 3.1497 3.1497 4.7695 4.7695 4.8228 4.8228 4.9949 4.9949 5.8843 5.8843 6.0233 6.0233 9.8560 9.8560 10.2586 10.2586 k = 0.0918 0.0530 0.3031 ( 2988 PWs) bands (ev): -10.5332 -10.5332 -10.3404 -10.3404 0.5575 0.5575 1.4009 1.4009 2.0802 2.0802 2.2907 2.2907 2.7538 2.7538 3.1171 3.1171 4.7688 4.7688 4.8375 4.8375 5.0137 5.0137 5.8556 5.8556 6.0120 6.0120 9.8866 9.8866 10.3368 10.3368 k = 0.1020 0.0589 0.3031 ( 2990 PWs) bands (ev): -10.5242 -10.5242 -10.3339 -10.3339 0.5599 0.5599 1.3646 1.3646 2.0834 2.0834 2.2927 2.2927 2.7047 2.7047 3.0845 3.0845 4.7673 4.7673 4.8530 4.8530 5.0331 5.0331 5.8255 5.8255 6.0007 6.0007 9.9174 9.9174 10.4191 10.4191 k = 0.1122 0.0648 0.3031 ( 2994 PWs) bands (ev): -10.5143 -10.5143 -10.3269 -10.3269 0.5618 0.5618 1.3267 1.3267 2.0856 2.0856 2.2928 2.2928 2.6534 2.6534 3.0523 3.0523 4.7649 4.7649 4.8690 4.8690 5.0526 5.0526 5.7949 5.7949 5.9896 5.9896 9.9474 9.9474 10.5041 10.5041 k = 0.1224 0.0707 0.3031 ( 3000 PWs) bands (ev): -10.5037 -10.5037 -10.3193 -10.3193 0.5631 0.5631 1.2872 1.2872 2.0867 2.0867 2.2901 2.2901 2.6015 2.6015 3.0205 3.0205 4.7619 4.7619 4.8854 4.8854 5.0718 5.0718 5.7648 5.7648 5.9786 5.9786 9.9752 9.9752 10.5899 10.5899 k = 0.1327 0.0766 0.3031 ( 2998 PWs) bands (ev): -10.4922 -10.4922 -10.3111 -10.3111 0.5635 0.5635 1.2464 1.2464 2.0868 2.0868 2.2832 2.2832 2.5512 2.5512 2.9891 2.9891 4.7582 4.7582 4.9021 4.9021 5.0904 5.0904 5.7357 5.7357 5.9676 5.9676 9.9998 9.9998 10.6747 10.6747 k = 0.1429 0.0825 0.3031 ( 2994 PWs) bands (ev): -10.4800 -10.4800 -10.3025 -10.3025 0.5628 0.5628 1.2045 1.2045 2.0858 2.0858 2.2702 2.2702 2.5050 2.5050 2.9583 2.9583 4.7540 4.7540 4.9188 4.9188 5.1080 5.1080 5.7085 5.7085 5.9568 5.9568 10.0202 10.0202 10.7563 10.7563 k = 0.1531 0.0884 0.3031 ( 3002 PWs) bands (ev): -10.4670 -10.4670 -10.2933 -10.2933 0.5607 0.5607 1.1615 1.1615 2.0838 2.0838 2.2494 2.2494 2.4657 2.4657 2.9281 2.9281 4.7493 4.7493 4.9352 4.9352 5.1244 5.1244 5.6838 5.6838 5.9461 5.9461 10.0352 10.0352 10.8325 10.8325 k = 0.1633 0.0943 0.3031 ( 3004 PWs) bands (ev): -10.4534 -10.4534 -10.2837 -10.2837 0.5568 0.5568 1.1176 1.1176 2.0803 2.0803 2.2203 2.2203 2.4347 2.4347 2.8984 2.8984 4.7442 4.7442 4.9515 4.9515 5.1393 5.1393 5.6620 5.6620 5.9357 5.9357 10.0440 10.0440 10.9010 10.9010 k = 0.1735 0.1002 0.3031 ( 3008 PWs) bands (ev): -10.4392 -10.4392 -10.2737 -10.2737 0.5508 0.5508 1.0728 1.0728 2.0749 2.0749 2.1850 2.1850 2.4115 2.4115 2.8694 2.8694 4.7386 4.7386 4.9672 4.9672 5.1525 5.1525 5.6437 5.6437 5.9256 5.9256 10.0462 10.0462 10.9596 10.9596 k = 0.1837 0.1060 0.3031 ( 3004 PWs) bands (ev): -10.4245 -10.4245 -10.2633 -10.2633 0.5425 0.5425 1.0273 1.0273 2.0658 2.0658 2.1484 2.1484 2.3936 2.3936 2.8411 2.8411 4.7326 4.7326 4.9824 4.9824 5.1640 5.1640 5.6292 5.6292 5.9159 5.9159 10.0414 10.0414 11.0063 11.0063 k = 0.1939 0.1119 0.3031 ( 3004 PWs) bands (ev): -10.4091 -10.4091 -10.2526 -10.2526 0.5314 0.5314 0.9811 0.9811 2.0490 2.0490 2.1174 2.1174 2.3788 2.3788 2.8135 2.8135 4.7263 4.7263 4.9968 4.9968 5.1737 5.1737 5.6188 5.6188 5.9067 5.9067 10.0296 10.0296 11.0400 11.0400 k = 0.2041 0.1178 0.3031 ( 3008 PWs) bands (ev): -10.3934 -10.3934 -10.2415 -10.2415 0.5173 0.5173 0.9345 0.9345 2.0212 2.0212 2.0977 2.0977 2.3654 2.3654 2.7866 2.7866 4.7196 4.7196 5.0104 5.0104 5.1816 5.1816 5.6125 5.6125 5.8981 5.8981 10.0110 10.0110 11.0600 11.0600 k = 0.2143 0.1237 0.3031 ( 2996 PWs) bands (ev): -10.3772 -10.3772 -10.2302 -10.2302 0.4999 0.4999 0.8874 0.8874 1.9871 1.9871 2.0862 2.0862 2.3526 2.3526 2.7606 2.7606 4.7127 4.7127 5.0232 5.0232 5.1879 5.1879 5.6103 5.6103 5.8902 5.8902 9.9862 9.9862 11.0668 11.0668 k = 0.2245 0.1296 0.3031 ( 2992 PWs) bands (ev): -10.3606 -10.3606 -10.2187 -10.2187 0.4790 0.4790 0.8402 0.8402 1.9524 1.9524 2.0782 2.0782 2.3396 2.3396 2.7355 2.7355 4.7055 4.7055 5.0349 5.0349 5.1927 5.1927 5.6122 5.6122 5.8830 5.8830 9.9559 9.9559 11.0611 11.0611 k = 0.2347 0.1355 0.3031 ( 2988 PWs) bands (ev): -10.3438 -10.3438 -10.2071 -10.2071 0.4545 0.4545 0.7930 0.7930 1.9199 1.9199 2.0715 2.0715 2.3264 2.3264 2.7112 2.7112 4.6981 4.6981 5.0457 5.0457 5.1964 5.1964 5.6177 5.6177 5.8765 5.8765 9.9207 9.9207 11.0443 11.0443 k = 0.2449 0.1414 0.3031 ( 2998 PWs) bands (ev): -10.3267 -10.3267 -10.1953 -10.1953 0.4264 0.4264 0.7460 0.7460 1.8909 1.8909 2.0655 2.0655 2.3127 2.3127 2.6880 2.6880 4.6904 4.6904 5.0554 5.0554 5.1990 5.1990 5.6266 5.6266 5.8707 5.8707 9.8815 9.8815 11.0179 11.0179 k = 0.2551 0.1473 0.3031 ( 2992 PWs) bands (ev): -10.3095 -10.3095 -10.1834 -10.1834 0.3947 0.3947 0.6995 0.6995 1.8656 1.8656 2.0597 2.0597 2.2986 2.2986 2.6657 2.6657 4.6826 4.6826 5.0641 5.0641 5.2010 5.2010 5.6385 5.6385 5.8659 5.8659 9.8391 9.8391 10.9837 10.9837 k = 0.2653 0.1532 0.3031 ( 2996 PWs) bands (ev): -10.2922 -10.2922 -10.1716 -10.1716 0.3596 0.3596 0.6538 0.6538 1.8442 1.8442 2.0542 2.0542 2.2842 2.2842 2.6444 2.6444 4.6747 4.6747 5.0718 5.0718 5.2024 5.2024 5.6531 5.6531 5.8618 5.8618 9.7942 9.7942 10.9430 10.9430 k = 0.2755 0.1591 0.3031 ( 3004 PWs) bands (ev): -10.2748 -10.2748 -10.1598 -10.1598 0.3214 0.3214 0.6092 0.6092 1.8264 1.8264 2.0489 2.0489 2.2697 2.2697 2.6242 2.6242 4.6668 4.6668 5.0785 5.0785 5.2034 5.2034 5.6700 5.6700 5.8584 5.8584 9.7476 9.7476 10.8974 10.8974 k = 0.2857 0.1650 0.3031 ( 3004 PWs) bands (ev): -10.2574 -10.2574 -10.1480 -10.1480 0.2805 0.2805 0.5658 0.5658 1.8119 1.8119 2.0438 2.0438 2.2552 2.2552 2.6051 2.6051 4.6588 4.6588 5.0843 5.0843 5.2043 5.2043 5.6888 5.6888 5.8560 5.8560 9.7000 9.7000 10.8480 10.8480 k = 0.2959 0.1708 0.3031 ( 3004 PWs) bands (ev): -10.2402 -10.2402 -10.1364 -10.1364 0.2374 0.2374 0.5237 0.5237 1.8003 1.8003 2.0389 2.0389 2.2408 2.2408 2.5871 2.5871 4.6508 4.6508 5.0893 5.0893 5.2049 5.2049 5.7093 5.7093 5.8543 5.8543 9.6518 9.6518 10.7960 10.7960 k = 0.3061 0.1767 0.3031 ( 3008 PWs) bands (ev): -10.2232 -10.2232 -10.1250 -10.1250 0.1927 0.1927 0.4831 0.4831 1.7910 1.7910 2.0344 2.0344 2.2268 2.2268 2.5703 2.5703 4.6429 4.6429 5.0935 5.0935 5.2054 5.2054 5.7311 5.7311 5.8535 5.8535 9.6037 9.6037 10.7421 10.7421 k = 0.3163 0.1826 0.3031 ( 3012 PWs) bands (ev): -10.2063 -10.2063 -10.1139 -10.1139 0.1469 0.1469 0.4441 0.4441 1.7836 1.7836 2.0302 2.0302 2.2133 2.2133 2.5547 2.5547 4.6350 4.6350 5.0970 5.0970 5.2057 5.2057 5.7537 5.7537 5.8536 5.8536 9.5560 9.5560 10.6872 10.6872 k = 0.3265 0.1885 0.3031 ( 3018 PWs) bands (ev): -10.1899 -10.1899 -10.1031 -10.1031 0.1006 0.1006 0.4066 0.4066 1.7776 1.7776 2.0264 2.0264 2.2005 2.2005 2.5403 2.5403 4.6273 4.6273 5.0999 5.0999 5.2059 5.2059 5.7766 5.7766 5.8548 5.8548 9.5093 9.5093 10.6320 10.6320 k = 0.3367 0.1944 0.3031 ( 3010 PWs) bands (ev): -10.1737 -10.1737 -10.0926 -10.0926 0.0544 0.0544 0.3708 0.3708 1.7726 1.7726 2.0229 2.0229 2.1886 2.1886 2.5272 2.5272 4.6198 4.6198 5.1023 5.1023 5.2060 5.2060 5.7990 5.7990 5.8578 5.8578 9.4638 9.4638 10.5771 10.5771 k = 0.3469 0.2003 0.3031 ( 3018 PWs) bands (ev): -10.1581 -10.1581 -10.0825 -10.0825 0.0089 0.0089 0.3366 0.3366 1.7683 1.7683 2.0198 2.0198 2.1777 2.1777 2.5154 2.5154 4.6124 4.6124 5.1042 5.1042 5.2058 5.2058 5.8187 5.8187 5.8643 5.8643 9.4198 9.4198 10.5230 10.5230 k = 0.3571 0.2062 0.3031 ( 3020 PWs) bands (ev): -10.1430 -10.1430 -10.0729 -10.0729 -0.0356 -0.0356 0.3042 0.3042 1.7643 1.7643 2.0168 2.0168 2.1680 2.1680 2.5049 2.5049 4.6053 4.6053 5.1056 5.1056 5.2056 5.2056 5.8328 5.8328 5.8769 5.8769 9.3777 9.3777 10.4702 10.4702 k = 0.3673 0.2121 0.3031 ( 3022 PWs) bands (ev): -10.1284 -10.1284 -10.0639 -10.0639 -0.0785 -0.0785 0.2735 0.2735 1.7605 1.7605 2.0139 2.0139 2.1596 2.1596 2.4956 2.4956 4.5985 4.5985 5.1068 5.1068 5.2052 5.2052 5.8407 5.8407 5.8957 5.8957 9.3377 9.3377 10.4191 10.4191 k = 0.3776 0.2180 0.3031 ( 3026 PWs) bands (ev): -10.1146 -10.1146 -10.0554 -10.0554 -0.1196 -0.1196 0.2447 0.2447 1.7568 1.7568 2.0110 2.0110 2.1525 2.1525 2.4877 2.4877 4.5920 4.5920 5.1076 5.1076 5.2047 5.2047 5.8452 5.8452 5.9177 5.9177 9.3000 9.3000 10.3701 10.3701 k = 0.3878 0.2239 0.3031 ( 3026 PWs) bands (ev): -10.1014 -10.1014 -10.0475 -10.0475 -0.1584 -0.1584 0.2179 0.2179 1.7531 1.7531 2.0079 2.0079 2.1468 2.1468 2.4809 2.4809 4.5858 4.5858 5.1082 5.1082 5.2041 5.2041 5.8483 5.8483 5.9406 5.9406 9.2648 9.2648 10.3236 10.3236 k = 0.3980 0.2298 0.3031 ( 3030 PWs) bands (ev): -10.0890 -10.0890 -10.0403 -10.0403 -0.1948 -0.1948 0.1930 0.1930 1.7493 1.7493 2.0047 2.0047 2.1424 2.1424 2.4753 2.4753 4.5800 4.5800 5.1085 5.1085 5.2034 5.2034 5.8508 5.8508 5.9633 5.9633 9.2322 9.2322 10.2798 10.2798 k = 0.4082 0.2357 0.3031 ( 3026 PWs) bands (ev): -10.0774 -10.0774 -10.0338 -10.0338 -0.2283 -0.2283 0.1703 0.1703 1.7456 1.7456 2.0014 2.0014 2.1391 2.1391 2.4708 2.4708 4.5746 4.5746 5.1087 5.1087 5.2028 5.2028 5.8530 5.8530 5.9850 5.9850 9.2023 9.2023 10.2392 10.2392 k = 0.4184 0.2415 0.3031 ( 3022 PWs) bands (ev): -10.0667 -10.0667 -10.0281 -10.0281 -0.2589 -0.2589 0.1497 0.1497 1.7420 1.7420 1.9979 1.9979 2.1369 2.1369 2.4673 2.4673 4.5697 4.5697 5.1088 5.1088 5.2021 5.2021 5.8549 5.8549 6.0055 6.0055 9.1753 9.1753 10.2019 10.2019 k = 0.4286 0.2474 0.3031 ( 3010 PWs) bands (ev): -10.0569 -10.0569 -10.0231 -10.0231 -0.2863 -0.2863 0.1314 0.1314 1.7386 1.7386 1.9945 1.9945 2.1354 2.1354 2.4646 2.4646 4.5652 4.5652 5.1089 5.1089 5.2014 5.2014 5.8567 5.8567 6.0245 6.0245 9.1514 9.1514 10.1684 10.1684 k = 0.4388 0.2533 0.3031 ( 3014 PWs) bands (ev): -10.0481 -10.0481 -10.0191 -10.0191 -0.3104 -0.3104 0.1153 0.1153 1.7354 1.7354 1.9913 1.9913 2.1345 2.1345 2.4627 2.4627 4.5613 4.5613 5.1088 5.1088 5.2008 5.2008 5.8582 5.8582 6.0414 6.0414 9.1304 9.1304 10.1387 10.1387 k = 0.4490 0.2592 0.3031 ( 3014 PWs) bands (ev): -10.0403 -10.0403 -10.0158 -10.0158 -0.3310 -0.3310 0.1017 0.1017 1.7325 1.7325 1.9883 1.9883 2.1341 2.1341 2.4613 2.4613 4.5578 4.5578 5.1087 5.1087 5.2001 5.2001 5.8595 5.8595 6.0562 6.0562 9.1126 9.1126 10.1132 10.1132 k = 0.4592 0.2651 0.3031 ( 3006 PWs) bands (ev): -10.0335 -10.0335 -10.0135 -10.0135 -0.3480 -0.3480 0.0904 0.0904 1.7301 1.7301 1.9857 1.9857 2.1339 2.1339 2.4605 2.4605 4.5550 4.5550 5.1086 5.1086 5.1996 5.1996 5.8606 5.8606 6.0686 6.0686 9.0980 9.0980 10.0920 10.0920 k = 0.4694 0.2710 0.3031 ( 3006 PWs) bands (ev): -10.0278 -10.0278 -10.0120 -10.0120 -0.3613 -0.3613 0.0816 0.0816 1.7282 1.7282 1.9836 1.9836 2.1338 2.1338 2.4599 2.4599 4.5528 4.5528 5.1085 5.1085 5.1992 5.1992 5.8616 5.8616 6.0784 6.0784 9.0865 9.0865 10.0753 10.0753 k = 0.4796 0.2769 0.3031 ( 3000 PWs) bands (ev): -10.0233 -10.0233 -10.0114 -10.0114 -0.3708 -0.3708 0.0753 0.0753 1.7267 1.7267 1.9820 1.9820 2.1339 2.1339 2.4596 2.4596 4.5512 4.5512 5.1085 5.1085 5.1989 5.1989 5.8622 5.8622 6.0856 6.0856 9.0783 9.0783 10.0634 10.0634 k = 0.4898 0.2828 0.3031 ( 3004 PWs) bands (ev): -10.0203 -10.0203 -10.0113 -10.0113 -0.3766 -0.3766 0.0715 0.0715 1.7258 1.7258 1.9811 1.9811 2.1339 2.1339 2.4595 2.4595 4.5502 4.5502 5.1084 5.1084 5.1987 5.1987 5.8626 5.8626 6.0899 6.0899 9.0734 9.0734 10.0561 10.0561 k = 0.5000 0.2887 0.3031 ( 3000 PWs) bands (ev): -10.0191 -10.0191 -10.0114 -10.0114 -0.3785 -0.3785 0.0702 0.0702 1.7255 1.7255 1.9807 1.9807 2.1339 2.1339 2.4594 2.4594 4.5499 4.5499 5.1084 5.1084 5.1986 5.1986 5.8627 5.8627 6.0914 6.0914 9.0718 9.0718 10.0537 10.0537 k = 0.5000 0.2887 0.3031 ( 3000 PWs) bands (ev): -10.0191 -10.0191 -10.0114 -10.0114 -0.3785 -0.3785 0.0702 0.0702 1.7255 1.7255 1.9807 1.9807 2.1339 2.1339 2.4594 2.4594 4.5499 4.5499 5.1084 5.1084 5.1986 5.1986 5.8627 5.8627 6.0914 6.0914 9.0718 9.0718 10.0537 10.0537 k = 0.4940 0.2990 0.3031 ( 3004 PWs) bands (ev): -10.0190 -10.0190 -10.0113 -10.0113 -0.3774 -0.3774 0.0710 0.0710 1.7244 1.7244 1.9784 1.9784 2.1332 2.1332 2.4568 2.4568 4.5516 4.5516 5.1084 5.1084 5.1985 5.1985 5.8623 5.8623 6.0916 6.0916 9.0756 9.0756 10.0576 10.0576 k = 0.4881 0.3093 0.3031 ( 3008 PWs) bands (ev): -10.0184 -10.0184 -10.0109 -10.0109 -0.3741 -0.3741 0.0732 0.0732 1.7209 1.7209 1.9712 1.9712 2.1312 2.1312 2.4492 2.4492 4.5568 4.5568 5.1085 5.1085 5.1981 5.1981 5.8609 5.8609 6.0921 6.0921 9.0871 9.0871 10.0692 10.0692 k = 0.4821 0.3196 0.3031 ( 3008 PWs) bands (ev): -10.0175 -10.0175 -10.0101 -10.0101 -0.3685 -0.3685 0.0769 0.0769 1.7148 1.7148 1.9592 1.9592 2.1278 2.1278 2.4370 2.4370 4.5653 4.5653 5.1086 5.1086 5.1974 5.1974 5.8589 5.8589 6.0930 6.0930 9.1061 9.1061 10.0882 10.0882 k = 0.4762 0.3299 0.3031 ( 3008 PWs) bands (ev): -10.0163 -10.0163 -10.0092 -10.0092 -0.3607 -0.3607 0.0820 0.0820 1.7060 1.7060 1.9424 1.9424 2.1232 2.1232 2.4212 2.4212 4.5767 4.5767 5.1087 5.1087 5.1966 5.1966 5.8562 5.8562 6.0942 6.0942 9.1324 9.1324 10.1143 10.1143 k = 0.4702 0.3402 0.3031 ( 3008 PWs) bands (ev): -10.0147 -10.0147 -10.0079 -10.0079 -0.3507 -0.3507 0.0886 0.0886 1.6942 1.6942 1.9204 1.9204 2.1174 2.1174 2.4027 2.4027 4.5908 4.5908 5.1089 5.1089 5.1954 5.1954 5.8531 5.8531 6.0956 6.0956 9.1658 9.1658 10.1470 10.1470 k = 0.4643 0.3505 0.3031 ( 3012 PWs) bands (ev): -10.0128 -10.0128 -10.0064 -10.0064 -0.3386 -0.3386 0.0966 0.0966 1.6788 1.6788 1.8934 1.8934 2.1108 2.1108 2.3828 2.3828 4.6070 4.6070 5.1089 5.1089 5.1941 5.1941 5.8498 5.8498 6.0970 6.0970 9.2060 9.2060 10.1856 10.1856 k = 0.4583 0.3608 0.3031 ( 3016 PWs) bands (ev): -10.0105 -10.0105 -10.0046 -10.0046 -0.3242 -0.3242 0.1061 0.1061 1.6595 1.6595 1.8612 1.8612 2.1037 2.1037 2.3624 2.3624 4.6249 4.6249 5.1089 5.1089 5.1926 5.1926 5.8465 5.8465 6.0985 6.0985 9.2524 9.2524 10.2295 10.2295 k = 0.4524 0.3712 0.3031 ( 3018 PWs) bands (ev): -10.0080 -10.0080 -10.0026 -10.0026 -0.3078 -0.3078 0.1168 0.1168 1.6358 1.6358 1.8241 1.8241 2.0966 2.0966 2.3424 2.3424 4.6442 4.6442 5.1087 5.1087 5.1909 5.1909 5.8434 5.8434 6.0998 6.0998 9.3046 9.3046 10.2780 10.2780 k = 0.4464 0.3815 0.3031 ( 3010 PWs) bands (ev): -10.0053 -10.0053 -10.0004 -10.0004 -0.2891 -0.2891 0.1289 0.1289 1.6071 1.6071 1.7827 1.7827 2.0900 2.0900 2.3235 2.3235 4.6646 4.6646 5.1084 5.1084 5.1891 5.1891 5.8408 5.8408 6.1010 6.1010 9.3622 9.3622 10.3302 10.3302 k = 0.4405 0.3918 0.3031 ( 3010 PWs) bands (ev): -10.0023 -10.0023 -9.9980 -9.9980 -0.2684 -0.2684 0.1422 0.1422 1.5727 1.5727 1.7379 1.7379 2.0843 2.0843 2.3059 2.3059 4.6855 4.6855 5.1077 5.1077 5.1872 5.1872 5.8390 5.8390 6.1017 6.1017 9.4245 9.4245 10.3854 10.3854 k = 0.4345 0.4021 0.3031 ( 3010 PWs) bands (ev): -9.9991 -9.9991 -9.9954 -9.9954 -0.2456 -0.2456 0.1568 0.1568 1.5322 1.5322 1.6911 1.6911 2.0797 2.0797 2.2896 2.2896 4.7066 4.7066 5.1067 5.1067 5.1852 5.1852 5.8381 5.8381 6.1020 6.1020 9.4910 9.4910 10.4430 10.4430 k = 0.4286 0.4124 0.3031 ( 3006 PWs) bands (ev): -9.9958 -9.9958 -9.9927 -9.9927 -0.2208 -0.2208 0.1724 0.1724 1.4852 1.4852 1.6435 1.6435 2.0764 2.0764 2.2747 2.2747 4.7279 4.7279 5.1054 5.1054 5.1832 5.1832 5.8383 5.8383 6.1018 6.1018 9.5609 9.5609 10.5021 10.5021 k = 0.4226 0.4227 0.3031 ( 3002 PWs) bands (ev): -9.9923 -9.9923 -9.9899 -9.9899 -0.1940 -0.1940 0.1891 0.1891 1.4317 1.4317 1.5964 1.5964 2.0744 2.0744 2.2610 2.2610 4.7490 4.7490 5.1036 5.1036 5.1811 5.1811 5.8398 5.8398 6.1009 6.1009 9.6337 9.6337 10.5623 10.5623 k = 0.4167 0.4330 0.3031 ( 3010 PWs) bands (ev): -9.9888 -9.9888 -9.9869 -9.9869 -0.1652 -0.1652 0.2067 0.2067 1.3726 1.3726 1.5500 1.5500 2.0736 2.0736 2.2484 2.2484 4.7697 4.7697 5.1014 5.1014 5.1790 5.1790 5.8426 5.8426 6.0992 6.0992 9.7085 9.7085 10.6229 10.6229 k = 0.4107 0.4433 0.3031 ( 3014 PWs) bands (ev): -9.9852 -9.9852 -9.9839 -9.9839 -0.1345 -0.1345 0.2252 0.2252 1.3090 1.3090 1.5047 1.5047 2.0739 2.0739 2.2368 2.2368 4.7899 4.7899 5.0987 5.0987 5.1769 5.1769 5.8469 5.8469 6.0969 6.0969 9.7849 9.7849 10.6834 10.6834 k = 0.4048 0.4536 0.3031 ( 3018 PWs) bands (ev): -9.9817 -9.9817 -9.9808 -9.9808 -0.1020 -0.1020 0.2442 0.2442 1.2420 1.2420 1.4602 1.4602 2.0750 2.0750 2.2261 2.2261 4.8094 4.8094 5.0957 5.0957 5.1747 5.1747 5.8527 5.8527 6.0937 6.0937 9.8621 9.8621 10.7433 10.7433 k = 0.3988 0.4639 0.3031 ( 3018 PWs) bands (ev): -9.9784 -9.9784 -9.9776 -9.9776 -0.0677 -0.0677 0.2638 0.2638 1.1730 1.1730 1.4167 1.4167 2.0769 2.0769 2.2162 2.2162 4.8282 4.8282 5.0923 5.0923 5.1726 5.1726 5.8598 5.8598 6.0897 6.0897 9.9394 9.9394 10.8023 10.8023 k = 0.3929 0.4743 0.3031 ( 3034 PWs) bands (ev): -9.9753 -9.9753 -9.9742 -9.9742 -0.0318 -0.0318 0.2836 0.2836 1.1030 1.1030 1.3744 1.3744 2.0794 2.0794 2.2072 2.2072 4.8459 4.8459 5.0887 5.0887 5.1703 5.1703 5.8683 5.8683 6.0848 6.0848 10.0162 10.0162 10.8596 10.8596 k = 0.3869 0.4846 0.3031 ( 3032 PWs) bands (ev): -9.9723 -9.9723 -9.9710 -9.9710 0.0058 0.0058 0.3033 0.3033 1.0328 1.0328 1.3334 1.3334 2.0822 2.0822 2.1990 2.1990 4.8626 4.8626 5.0849 5.0849 5.1681 5.1681 5.8781 5.8781 6.0792 6.0792 10.0918 10.0918 10.9150 10.9150 k = 0.3810 0.4949 0.3031 ( 3034 PWs) bands (ev): -9.9695 -9.9695 -9.9678 -9.9678 0.0448 0.0448 0.3227 0.3227 0.9632 0.9632 1.2943 1.2943 2.0851 2.0851 2.1917 2.1917 4.8781 4.8781 5.0812 5.0812 5.1659 5.1659 5.8890 5.8890 6.0727 6.0727 10.1655 10.1655 10.9679 10.9679 k = 0.3750 0.5052 0.3031 ( 3042 PWs) bands (ev): -9.9669 -9.9669 -9.9649 -9.9649 0.0851 0.0851 0.3412 0.3412 0.8949 0.8949 1.2575 1.2575 2.0880 2.0880 2.1852 2.1852 4.8921 4.8921 5.0776 5.0776 5.1637 5.1637 5.9008 5.9008 6.0654 6.0654 10.2365 10.2365 11.0177 11.0177 k = 0.3690 0.5155 0.3031 ( 3042 PWs) bands (ev): -9.9644 -9.9644 -9.9623 -9.9623 0.1265 0.1265 0.3584 0.3584 0.8288 0.8288 1.2236 1.2236 2.0907 2.0907 2.1798 2.1798 4.9045 4.9045 5.0743 5.0743 5.1616 5.1616 5.9133 5.9133 6.0574 6.0574 10.3039 10.3039 11.0637 11.0637 k = 0.3631 0.5258 0.3031 ( 3042 PWs) bands (ev): -9.9622 -9.9622 -9.9600 -9.9600 0.1688 0.1688 0.3736 0.3736 0.7656 0.7656 1.1933 1.1933 2.0930 2.0930 2.1754 2.1754 4.9152 4.9152 5.0715 5.0715 5.1596 5.1596 5.9263 5.9263 6.0487 6.0487 10.3665 10.3665 11.1054 11.1054 k = 0.3571 0.5361 0.3031 ( 3030 PWs) bands (ev): -9.9602 -9.9602 -9.9581 -9.9581 0.2114 0.2114 0.3857 0.3857 0.7066 0.7066 1.1672 1.1672 2.0949 2.0949 2.1720 2.1720 4.9239 4.9239 5.0693 5.0693 5.1579 5.1579 5.9395 5.9395 6.0395 6.0395 10.4229 10.4229 11.1419 11.1419 k = 0.3512 0.5464 0.3031 ( 3030 PWs) bands (ev): -9.9586 -9.9586 -9.9566 -9.9566 0.2537 0.2537 0.3934 0.3934 0.6537 0.6537 1.1460 1.1460 2.0962 2.0962 2.1697 2.1697 4.9305 4.9305 5.0678 5.0678 5.1564 5.1564 5.9525 5.9525 6.0299 6.0299 10.4709 10.4709 11.1727 11.1727 k = 0.3452 0.5567 0.3031 ( 3026 PWs) bands (ev): -9.9572 -9.9572 -9.9556 -9.9556 0.2944 0.2944 0.3943 0.3943 0.6100 0.6100 1.1304 1.1304 2.0970 2.0970 2.1682 2.1682 4.9351 4.9351 5.0669 5.0669 5.1552 5.1552 5.9647 5.9647 6.0203 6.0203 10.5080 10.5080 11.1970 11.1970 k = 0.3393 0.5670 0.3031 ( 3030 PWs) bands (ev): -9.9563 -9.9563 -9.9550 -9.9550 0.3313 0.3313 0.3857 0.3857 0.5806 0.5806 1.1209 1.1209 2.0974 2.0974 2.1674 2.1674 4.9376 4.9376 5.0666 5.0666 5.1544 5.1544 5.9750 5.9750 6.0117 6.0117 10.5316 10.5316 11.2135 11.2135 k = 0.3333 0.5774 0.3031 ( 3030 PWs) bands (ev): -9.9559 -9.9559 -9.9549 -9.9549 0.3555 0.3555 0.3715 0.3715 0.5702 0.5702 1.1177 1.1177 2.0975 2.0975 2.1672 2.1672 4.9384 4.9384 5.0665 5.0665 5.1542 5.1542 5.9798 5.9798 6.0075 6.0075 10.5396 10.5396 11.2186 11.2186 k = 0.3333 0.5774 0.3031 ( 3030 PWs) bands (ev): -9.9559 -9.9559 -9.9549 -9.9549 0.3555 0.3555 0.3715 0.3715 0.5702 0.5702 1.1177 1.1177 2.0975 2.0975 2.1672 2.1672 4.9384 4.9384 5.0665 5.0665 5.1542 5.1542 5.9798 5.9798 6.0075 6.0075 10.5396 10.5396 11.2186 11.2186 k = 0.3274 0.5670 0.3031 ( 3030 PWs) bands (ev): -9.9563 -9.9563 -9.9550 -9.9550 0.3318 0.3318 0.3858 0.3858 0.5801 0.5801 1.1209 1.1209 2.0974 2.0974 2.1674 2.1674 4.9377 4.9377 5.0665 5.0665 5.1544 5.1544 5.9752 5.9752 6.0114 6.0114 10.5320 10.5320 11.2209 11.2209 k = 0.3214 0.5567 0.3031 ( 3030 PWs) bands (ev): -9.9577 -9.9577 -9.9553 -9.9553 0.2970 0.2970 0.3959 0.3959 0.6067 0.6067 1.1302 1.1302 2.0973 2.0973 2.1677 2.1677 4.9359 4.9359 5.0662 5.0662 5.1552 5.1552 5.9656 5.9656 6.0190 6.0190 10.5108 10.5108 11.2292 11.2292 k = 0.3155 0.5464 0.3031 ( 3030 PWs) bands (ev): -9.9597 -9.9597 -9.9560 -9.9560 0.2607 0.2607 0.3981 0.3981 0.6446 0.6446 1.1452 1.1452 2.0973 2.0973 2.1681 2.1681 4.9332 4.9332 5.0656 5.0656 5.1564 5.1564 5.9543 5.9543 6.0267 6.0267 10.4797 10.4797 11.2325 11.2325 k = 0.3095 0.5361 0.3031 ( 3038 PWs) bands (ev): -9.9625 -9.9625 -9.9573 -9.9573 0.2253 0.2253 0.3950 0.3950 0.6894 0.6894 1.1653 1.1653 2.0972 2.0972 2.1684 2.1684 4.9298 4.9298 5.0645 5.0645 5.1578 5.1578 5.9425 5.9425 6.0333 6.0333 10.4423 10.4423 11.2294 11.2294 k = 0.3036 0.5258 0.3031 ( 3042 PWs) bands (ev): -9.9661 -9.9661 -9.9590 -9.9590 0.1921 0.1921 0.3889 0.3889 0.7384 0.7384 1.1900 1.1900 2.0972 2.0972 2.1687 2.1687 4.9261 4.9261 5.0628 5.0628 5.1595 5.1595 5.9305 5.9305 6.0383 6.0383 10.4015 10.4015 11.2236 11.2236 k = 0.2976 0.5155 0.3031 ( 3042 PWs) bands (ev): -9.9705 -9.9705 -9.9613 -9.9613 0.1617 0.1617 0.3814 0.3814 0.7898 0.7898 1.2185 1.2185 2.0971 2.0971 2.1692 2.1692 4.9221 4.9221 5.0608 5.0608 5.1612 5.1612 5.9185 5.9185 6.0416 6.0416 10.3596 10.3596 11.2169 11.2169 k = 0.2917 0.5052 0.3031 ( 3042 PWs) bands (ev): -9.9756 -9.9756 -9.9641 -9.9641 0.1346 0.1346 0.3733 0.3733 0.8428 0.8428 1.2503 1.2503 2.0967 2.0967 2.1699 2.1699 4.9181 4.9181 5.0583 5.0583 5.1628 5.1628 5.9066 5.9066 6.0430 6.0430 10.3180 10.3180 11.2106 11.2106 k = 0.2857 0.4949 0.3031 ( 3042 PWs) bands (ev): -9.9816 -9.9816 -9.9675 -9.9675 0.1111 0.1111 0.3656 0.3656 0.8967 0.8967 1.2850 1.2850 2.0958 2.0958 2.1710 2.1710 4.9141 4.9141 5.0554 5.0554 5.1643 5.1643 5.8950 5.8950 6.0422 6.0422 10.2778 10.2778 11.2055 11.2055 k = 0.2798 0.4846 0.3031 ( 3042 PWs) bands (ev): -9.9885 -9.9885 -9.9714 -9.9714 0.0912 0.0912 0.3587 0.3587 0.9513 0.9513 1.3220 1.3220 2.0942 2.0942 2.1730 2.1730 4.9102 4.9102 5.0522 5.0522 5.1656 5.1656 5.8838 5.8838 6.0392 6.0392 10.2395 10.2395 11.2023 11.2023 k = 0.2738 0.4743 0.3031 ( 3042 PWs) bands (ev): -9.9961 -9.9961 -9.9760 -9.9760 0.0751 0.0751 0.3532 0.3532 1.0061 1.0061 1.3609 1.3609 2.0915 2.0915 2.1760 2.1760 4.9065 4.9065 5.0488 5.0488 5.1666 5.1666 5.8729 5.8729 6.0341 6.0341 10.2036 10.2036 11.2016 11.2016 k = 0.2679 0.4639 0.3031 ( 3034 PWs) bands (ev): -10.0046 -10.0046 -9.9811 -9.9811 0.0628 0.0628 0.3493 0.3493 1.0609 1.0609 1.4015 1.4015 2.0877 2.0877 2.1802 2.1802 4.9029 4.9029 5.0453 5.0453 5.1676 5.1676 5.8625 5.8625 6.0267 6.0267 10.1705 10.1705 11.2039 11.2039 k = 0.2619 0.4536 0.3031 ( 3030 PWs) bands (ev): -10.0139 -10.0139 -9.9868 -9.9868 0.0544 0.0544 0.3472 0.3472 1.1155 1.1155 1.4435 1.4435 2.0826 2.0826 2.1857 2.1857 4.8995 4.8995 5.0416 5.0416 5.1683 5.1683 5.8526 5.8526 6.0171 6.0171 10.1403 10.1403 11.2092 11.2092 k = 0.2560 0.4433 0.3031 ( 3032 PWs) bands (ev): -10.0240 -10.0240 -9.9931 -9.9931 0.0498 0.0498 0.3473 0.3473 1.1696 1.1696 1.4865 1.4865 2.0765 2.0765 2.1926 2.1926 4.8962 4.8962 5.0378 5.0378 5.1689 5.1689 5.8433 5.8433 6.0053 6.0053 10.1131 10.1131 11.2179 11.2179 k = 0.2500 0.4330 0.3031 ( 3036 PWs) bands (ev): -10.0349 -10.0349 -9.9999 -9.9999 0.0489 0.0489 0.3497 0.3497 1.2231 1.2231 1.5304 1.5304 2.0693 2.0693 2.2008 2.2008 4.8930 4.8930 5.0339 5.0339 5.1696 5.1696 5.8345 5.8345 5.9915 5.9915 10.0889 10.0889 11.2298 11.2298 k = 0.2440 0.4227 0.3031 ( 3032 PWs) bands (ev): -10.0466 -10.0466 -10.0073 -10.0073 0.0518 0.0518 0.3544 0.3544 1.2757 1.2757 1.5748 1.5748 2.0614 2.0614 2.2103 2.2103 4.8899 4.8899 5.0300 5.0300 5.1705 5.1705 5.8264 5.8264 5.9759 5.9759 10.0679 10.0679 11.2452 11.2452 k = 0.2381 0.4124 0.3031 ( 3020 PWs) bands (ev): -10.0591 -10.0591 -10.0153 -10.0153 0.0582 0.0582 0.3615 0.3615 1.3273 1.3273 1.6197 1.6197 2.0531 2.0531 2.2209 2.2209 4.8869 4.8869 5.0261 5.0261 5.1715 5.1715 5.8189 5.8189 5.9584 5.9584 10.0500 10.0500 11.2637 11.2637 k = 0.2321 0.4021 0.3031 ( 3020 PWs) bands (ev): -10.0722 -10.0722 -10.0237 -10.0237 0.0681 0.0681 0.3711 0.3711 1.3777 1.3777 1.6647 1.6647 2.0445 2.0445 2.2327 2.2327 4.8839 4.8839 5.0222 5.0222 5.1729 5.1729 5.8120 5.8120 5.9394 5.9394 10.0351 10.0351 11.2851 11.2851 k = 0.2262 0.3918 0.3031 ( 3020 PWs) bands (ev): -10.0860 -10.0860 -10.0327 -10.0327 0.0813 0.0813 0.3831 0.3831 1.4267 1.4267 1.7096 1.7096 2.0362 2.0362 2.2454 2.2454 4.8809 4.8809 5.0184 5.0184 5.1747 5.1747 5.8058 5.8058 5.9189 5.9189 10.0232 10.0232 11.3092 11.3092 k = 0.2202 0.3815 0.3031 ( 3012 PWs) bands (ev): -10.1005 -10.1005 -10.0421 -10.0421 0.0976 0.0976 0.3976 0.3976 1.4741 1.4741 1.7539 1.7539 2.0285 2.0285 2.2591 2.2591 4.8778 4.8778 5.0146 5.0146 5.1770 5.1770 5.8003 5.8003 5.8973 5.8973 10.0142 10.0142 11.3358 11.3358 k = 0.2143 0.3712 0.3031 ( 3016 PWs) bands (ev): -10.1155 -10.1155 -10.0520 -10.0520 0.1168 0.1168 0.4146 0.4146 1.5198 1.5198 1.7972 1.7972 2.0223 2.0223 2.2737 2.2737 4.8746 4.8746 5.0108 5.0108 5.1798 5.1798 5.7954 5.7954 5.8747 5.8747 10.0079 10.0079 11.3643 11.3643 k = 0.2083 0.3608 0.3031 ( 3018 PWs) bands (ev): -10.1311 -10.1311 -10.0623 -10.0623 0.1386 0.1386 0.4339 0.4339 1.5636 1.5636 1.8384 1.8384 2.0187 2.0187 2.2892 2.2892 4.8713 4.8713 5.0070 5.0070 5.1832 5.1832 5.7912 5.7912 5.8516 5.8516 10.0044 10.0044 11.3943 11.3943 k = 0.2024 0.3505 0.3031 ( 3030 PWs) bands (ev): -10.1472 -10.1472 -10.0730 -10.0730 0.1627 0.1627 0.4556 0.4556 1.6052 1.6052 1.8758 1.8758 2.0197 2.0197 2.3055 2.3055 4.8679 4.8679 5.0032 5.0032 5.1869 5.1869 5.7875 5.7875 5.8282 5.8282 10.0034 10.0034 11.4254 11.4254 k = 0.1964 0.3402 0.3031 ( 3018 PWs) bands (ev): -10.1637 -10.1637 -10.0840 -10.0840 0.1888 0.1888 0.4795 0.4795 1.6447 1.6447 1.9066 1.9066 2.0282 2.0282 2.3227 2.3227 4.8645 4.8645 4.9996 4.9996 5.1911 5.1911 5.7834 5.7834 5.8061 5.8061 10.0048 10.0048 11.4570 11.4570 k = 0.1905 0.3299 0.3031 ( 3014 PWs) bands (ev): -10.1806 -10.1806 -10.0953 -10.0953 0.2166 0.2166 0.5056 0.5056 1.6818 1.6818 1.9280 1.9280 2.0471 2.0471 2.3407 2.3407 4.8611 4.8611 4.9960 4.9960 5.1954 5.1954 5.7731 5.7731 5.7911 5.7911 10.0084 10.0084 11.4881 11.4881 k = 0.1845 0.3196 0.3031 ( 3010 PWs) bands (ev): -10.1978 -10.1978 -10.1069 -10.1069 0.2457 0.2457 0.5338 0.5338 1.7165 1.7165 1.9412 1.9412 2.0756 2.0756 2.3597 2.3597 4.8576 4.8576 4.9923 4.9923 5.1999 5.1999 5.7529 5.7529 5.7875 5.7875 10.0141 10.0141 11.5182 11.5182 k = 0.1786 0.3093 0.3031 ( 3010 PWs) bands (ev): -10.2153 -10.2153 -10.1187 -10.1187 0.2756 0.2756 0.5639 0.5639 1.7486 1.7486 1.9503 1.9503 2.1095 2.1095 2.3797 2.3797 4.8542 4.8542 4.9886 4.9886 5.2043 5.2043 5.7309 5.7309 5.7873 5.7873 10.0215 10.0215 11.5459 11.5459 k = 0.1726 0.2990 0.3031 ( 3010 PWs) bands (ev): -10.2329 -10.2329 -10.1306 -10.1306 0.3059 0.3059 0.5959 0.5959 1.7783 1.7783 1.9586 1.9586 2.1454 2.1454 2.4010 2.4010 4.8508 4.8508 4.9848 4.9848 5.2083 5.2083 5.7095 5.7095 5.7888 5.7888 10.0304 10.0304 11.5699 11.5699 k = 0.1667 0.2887 0.3031 ( 3012 PWs) bands (ev): -10.2507 -10.2507 -10.1428 -10.1428 0.3360 0.3360 0.6297 0.6297 1.8059 1.8059 1.9679 1.9679 2.1812 2.1812 2.4239 2.4239 4.8475 4.8475 4.9809 4.9809 5.2118 5.2118 5.6892 5.6892 5.7917 5.7917 10.0405 10.0405 11.5887 11.5887 k = 0.1607 0.2784 0.3031 ( 3016 PWs) bands (ev): -10.2685 -10.2685 -10.1549 -10.1549 0.3656 0.3656 0.6651 0.6651 1.8319 1.8319 1.9789 1.9789 2.2155 2.2155 2.4487 2.4487 4.8442 4.8442 4.9768 4.9768 5.2145 5.2145 5.6706 5.6706 5.7959 5.7959 10.0514 10.0514 11.6002 11.6002 k = 0.1548 0.2681 0.3031 ( 3008 PWs) bands (ev): -10.2864 -10.2864 -10.1672 -10.1672 0.3941 0.3941 0.7020 0.7020 1.8569 1.8569 1.9918 1.9918 2.2475 2.2475 2.4757 2.4757 4.8411 4.8411 4.9724 4.9724 5.2163 5.2163 5.6541 5.6541 5.8014 5.8014 10.0627 10.0627 11.6022 11.6022 k = 0.1488 0.2577 0.3031 ( 3004 PWs) bands (ev): -10.3041 -10.3041 -10.1794 -10.1794 0.4211 0.4211 0.7402 0.7402 1.8816 1.8816 2.0063 2.0063 2.2766 2.2766 2.5052 2.5052 4.8381 4.8381 4.9675 4.9675 5.2168 5.2168 5.6400 5.6400 5.8083 5.8083 10.0739 10.0739 11.5927 11.5927 k = 0.1429 0.2474 0.3031 ( 3008 PWs) bands (ev): -10.3218 -10.3218 -10.1916 -10.1916 0.4462 0.4462 0.7797 0.7797 1.9066 1.9066 2.0223 2.0223 2.3024 2.3024 2.5371 2.5371 4.8352 4.8352 4.9621 4.9621 5.2160 5.2160 5.6287 5.6287 5.8164 5.8164 10.0844 10.0844 11.5702 11.5702 k = 0.1369 0.2371 0.3031 ( 3000 PWs) bands (ev): -10.3392 -10.3392 -10.2037 -10.2037 0.4692 0.4692 0.8201 0.8201 1.9322 1.9322 2.0397 2.0397 2.3251 2.3251 2.5715 2.5715 4.8324 4.8324 4.9561 4.9561 5.2138 5.2138 5.6205 5.6205 5.8257 5.8257 10.0939 10.0939 11.5340 11.5340 k = 0.1310 0.2268 0.3031 ( 3000 PWs) bands (ev): -10.3564 -10.3564 -10.2156 -10.2156 0.4896 0.4896 0.8614 0.8614 1.9581 1.9581 2.0589 2.0589 2.3449 2.3449 2.6078 2.6078 4.8297 4.8297 4.9493 4.9493 5.2098 5.2098 5.6157 5.6157 5.8361 5.8361 10.1015 10.1015 11.4846 11.4846 k = 0.1250 0.2165 0.3031 ( 3008 PWs) bands (ev): -10.3733 -10.3733 -10.2274 -10.2274 0.5074 0.5074 0.9034 0.9034 1.9833 1.9833 2.0807 2.0807 2.3623 2.3623 2.6457 2.6457 4.8271 4.8271 4.9417 4.9417 5.2041 5.2041 5.6145 5.6145 5.8475 5.8475 10.1068 10.1068 11.4233 11.4233 k = 0.1190 0.2062 0.3031 ( 3008 PWs) bands (ev): -10.3898 -10.3898 -10.2390 -10.2390 0.5225 0.5225 0.9459 0.9459 2.0062 2.0062 2.1061 2.1061 2.3782 2.3782 2.6847 2.6847 4.8246 4.8246 4.9334 4.9334 5.1967 5.1967 5.6172 5.6172 5.8598 5.8598 10.1091 10.1091 11.3521 11.3521 k = 0.1131 0.1959 0.3031 ( 3008 PWs) bands (ev): -10.4059 -10.4059 -10.2502 -10.2502 0.5350 0.5350 0.9888 0.9888 2.0258 2.0258 2.1354 2.1354 2.3933 2.3933 2.7244 2.7244 4.8221 4.8221 4.9242 4.9242 5.1874 5.1874 5.6237 5.6237 5.8728 5.8728 10.1079 10.1079 11.2727 11.2727 k = 0.1071 0.1856 0.3031 ( 3004 PWs) bands (ev): -10.4215 -10.4215 -10.2612 -10.2612 0.5450 0.5450 1.0318 1.0318 2.0416 2.0416 2.1677 2.1677 2.4091 2.4091 2.7645 2.7645 4.8197 4.8197 4.9143 4.9143 5.1764 5.1764 5.6342 5.6342 5.8863 5.8863 10.1028 10.1028 11.1869 11.1869 k = 0.1012 0.1753 0.3031 ( 3000 PWs) bands (ev): -10.4366 -10.4366 -10.2718 -10.2718 0.5525 0.5525 1.0748 1.0748 2.0541 2.0541 2.2006 2.2006 2.4272 2.4272 2.8046 2.8046 4.8172 4.8172 4.9038 4.9038 5.1637 5.1637 5.6483 5.6483 5.9002 5.9002 10.0934 10.0934 11.0964 11.0964 k = 0.0952 0.1650 0.3031 ( 2998 PWs) bands (ev): -10.4511 -10.4511 -10.2820 -10.2820 0.5580 0.5580 1.1177 1.1177 2.0638 2.0638 2.2311 2.2311 2.4499 2.4499 2.8446 2.8446 4.8147 4.8147 4.8928 4.8928 5.1493 5.1493 5.6661 5.6661 5.9142 5.9142 10.0797 10.0797 11.0026 11.0026 k = 0.0893 0.1546 0.3031 ( 2994 PWs) bands (ev): -10.4649 -10.4649 -10.2918 -10.2918 0.5615 0.5615 1.1602 1.1602 2.0712 2.0712 2.2563 2.2563 2.4791 2.4791 2.8841 2.8841 4.8121 4.8121 4.8814 4.8814 5.1334 5.1334 5.6871 5.6871 5.9284 5.9284 10.0617 10.0617 10.9067 10.9067 k = 0.0833 0.1443 0.3031 ( 2996 PWs) bands (ev): -10.4781 -10.4781 -10.3012 -10.3012 0.5635 0.5635 1.2023 1.2023 2.0767 2.0767 2.2745 2.2745 2.5158 2.5158 2.9232 2.9232 4.8094 4.8094 4.8699 4.8699 5.1161 5.1161 5.7110 5.7110 5.9424 5.9424 10.0396 10.0396 10.8098 10.8098 k = 0.0774 0.1340 0.3031 ( 2988 PWs) bands (ev): -10.4906 -10.4906 -10.3100 -10.3100 0.5640 0.5640 1.2436 1.2436 2.0803 2.0803 2.2860 2.2860 2.5587 2.5587 2.9617 2.9617 4.8064 4.8064 4.8584 4.8584 5.0976 5.0976 5.7373 5.7373 5.9562 5.9562 10.0141 10.0141 10.7130 10.7130 k = 0.0714 0.1237 0.3031 ( 2988 PWs) bands (ev): -10.5023 -10.5023 -10.3183 -10.3183 0.5635 0.5635 1.2841 1.2841 2.0824 2.0824 2.2921 2.2921 2.6060 2.6060 2.9996 2.9996 4.8032 4.8032 4.8472 4.8472 5.0781 5.0781 5.7655 5.7655 5.9698 5.9698 9.9856 9.9856 10.6174 10.6174 k = 0.0655 0.1134 0.3031 ( 2984 PWs) bands (ev): -10.5132 -10.5132 -10.3261 -10.3261 0.5622 0.5622 1.3234 1.3234 2.0829 2.0829 2.2943 2.2943 2.6554 2.6554 3.0369 3.0369 4.7995 4.7995 4.8364 4.8364 5.0580 5.0580 5.7949 5.7949 5.9830 5.9830 9.9550 9.9550 10.5239 10.5239 k = 0.0595 0.1031 0.3031 ( 2988 PWs) bands (ev): -10.5232 -10.5232 -10.3332 -10.3332 0.5602 0.5602 1.3615 1.3615 2.0819 2.0819 2.2938 2.2938 2.7048 2.7048 3.0734 3.0734 4.7954 4.7954 4.8261 4.8261 5.0376 5.0376 5.8249 5.8249 5.9959 5.9959 9.9231 9.9231 10.4335 10.4335 k = 0.0536 0.0928 0.3031 ( 2988 PWs) bands (ev): -10.5324 -10.5324 -10.3398 -10.3398 0.5578 0.5578 1.3980 1.3980 2.0795 2.0795 2.2915 2.2915 2.7527 2.7527 3.1093 3.1093 4.7909 4.7909 4.8164 4.8164 5.0173 5.0173 5.8546 5.8546 6.0085 6.0085 9.8908 9.8908 10.3473 10.3473 k = 0.0476 0.0825 0.3031 ( 2990 PWs) bands (ev): -10.5407 -10.5407 -10.3458 -10.3458 0.5552 0.5552 1.4326 1.4326 2.0759 2.0759 2.2881 2.2881 2.7976 2.7976 3.1443 3.1443 4.7858 4.7858 4.8073 4.8073 4.9976 4.9976 5.8831 5.8831 6.0209 6.0209 9.8592 9.8592 10.2664 10.2664 k = 0.0417 0.0722 0.3031 ( 2990 PWs) bands (ev): -10.5481 -10.5481 -10.3510 -10.3510 0.5525 0.5525 1.4651 1.4651 2.0712 2.0712 2.2842 2.2842 2.8385 2.8385 3.1781 3.1781 4.7804 4.7804 4.7987 4.7987 4.9792 4.9792 5.9095 5.9095 6.0332 6.0332 9.8289 9.8289 10.1917 10.1917 k = 0.0357 0.0619 0.3031 ( 2986 PWs) bands (ev): -10.5546 -10.5546 -10.3557 -10.3557 0.5499 0.5499 1.4949 1.4949 2.0656 2.0656 2.2802 2.2802 2.8746 2.8746 3.2103 3.2103 4.7749 4.7749 4.7907 4.7907 4.9625 4.9625 5.9329 5.9329 6.0456 6.0456 9.8010 9.8010 10.1243 10.1243 k = 0.0298 0.0515 0.3031 ( 2986 PWs) bands (ev): -10.5601 -10.5601 -10.3596 -10.3596 0.5475 0.5475 1.5217 1.5217 2.0595 2.0595 2.2764 2.2764 2.9053 2.9053 3.2401 3.2401 4.7694 4.7694 4.7832 4.7832 4.9481 4.9481 5.9526 5.9526 6.0578 6.0578 9.7760 9.7760 10.0653 10.0653 k = 0.0238 0.0412 0.3031 ( 2982 PWs) bands (ev): -10.5646 -10.5646 -10.3628 -10.3628 0.5454 0.5454 1.5448 1.5448 2.0533 2.0533 2.2731 2.2731 2.9304 2.9304 3.2665 3.2665 4.7641 4.7641 4.7765 4.7765 4.9362 4.9362 5.9683 5.9683 6.0696 6.0696 9.7548 9.7548 10.0154 10.0154 k = 0.0179 0.0309 0.3031 ( 2986 PWs) bands (ev): -10.5681 -10.5681 -10.3654 -10.3654 0.5437 0.5437 1.5637 1.5637 2.0476 2.0476 2.2704 2.2704 2.9498 2.9498 3.2885 3.2885 4.7591 4.7591 4.7711 4.7711 4.9269 4.9269 5.9799 5.9799 6.0801 6.0801 9.7377 9.7377 9.9757 9.9757 k = 0.0119 0.0206 0.3031 ( 2986 PWs) bands (ev): -10.5707 -10.5707 -10.3672 -10.3672 0.5424 0.5424 1.5778 1.5778 2.0430 2.0430 2.2684 2.2684 2.9636 2.9636 3.3051 3.3051 4.7549 4.7549 4.7672 4.7672 4.9205 4.9205 5.9878 5.9878 6.0885 6.0885 9.7252 9.7252 9.9467 9.9467 k = 0.0060 0.0103 0.3031 ( 2986 PWs) bands (ev): -10.5722 -10.5722 -10.3683 -10.3683 0.5417 0.5417 1.5865 1.5865 2.0400 2.0400 2.2672 2.2672 2.9719 2.9719 3.3154 3.3154 4.7521 4.7521 4.7649 4.7649 4.9166 4.9166 5.9924 5.9924 6.0939 6.0939 9.7176 9.7176 9.9291 9.9291 k = 0.0000 0.0000 0.3031 ( 2990 PWs) bands (ev): -10.5727 -10.5727 -10.3686 -10.3686 0.5414 0.5414 1.5894 1.5894 2.0389 2.0389 2.2667 2.2667 2.9746 2.9746 3.3189 3.3189 4.7510 4.7510 4.7641 4.7641 4.9153 4.9153 5.9938 5.9938 6.0957 6.0957 9.7150 9.7150 9.9231 9.9231 k = 0.5000 0.2887 0.3031 ( 3000 PWs) bands (ev): -10.0191 -10.0191 -10.0114 -10.0114 -0.3785 -0.3785 0.0702 0.0702 1.7255 1.7255 1.9807 1.9807 2.1339 2.1339 2.4594 2.4594 4.5499 4.5499 5.1084 5.1084 5.1986 5.1986 5.8627 5.8627 6.0914 6.0914 9.0718 9.0718 10.0537 10.0537 k = 0.5000 0.2887 0.2914 ( 3004 PWs) bands (ev): -10.0212 -10.0212 -10.0094 -10.0094 -0.3785 -0.3785 0.0719 0.0719 1.7246 1.7246 1.9800 1.9800 2.1335 2.1335 2.4584 2.4584 4.5500 4.5500 5.1084 5.1084 5.1986 5.1986 5.8633 5.8633 6.0912 6.0912 9.0695 9.0695 10.0598 10.0598 k = 0.5000 0.2887 0.2798 ( 3012 PWs) bands (ev): -10.0250 -10.0250 -10.0056 -10.0056 -0.3784 -0.3784 0.0770 0.0770 1.7217 1.7217 1.9777 1.9777 2.1322 2.1322 2.4555 2.4555 4.5502 4.5502 5.1084 5.1084 5.1987 5.1987 5.8650 5.8650 6.0908 6.0908 9.0630 9.0630 10.0774 10.0774 k = 0.5000 0.2887 0.2681 ( 3012 PWs) bands (ev): -10.0292 -10.0292 -10.0015 -10.0015 -0.3781 -0.3781 0.0854 0.0854 1.7168 1.7168 1.9743 1.9743 2.1300 2.1300 2.4506 2.4506 4.5506 4.5506 5.1084 5.1084 5.1987 5.1987 5.8678 5.8678 6.0901 6.0901 9.0535 9.0535 10.1052 10.1052 k = 0.5000 0.2887 0.2565 ( 3012 PWs) bands (ev): -10.0335 -10.0335 -9.9973 -9.9973 -0.3777 -0.3777 0.0970 0.0970 1.7097 1.7097 1.9700 1.9700 2.1267 2.1267 2.4439 2.4439 4.5511 4.5511 5.1084 5.1084 5.1989 5.1989 5.8718 5.8718 6.0890 6.0890 9.0424 9.0424 10.1413 10.1413 k = 0.5000 0.2887 0.2448 ( 3012 PWs) bands (ev): -10.0377 -10.0377 -9.9931 -9.9931 -0.3770 -0.3770 0.1116 0.1116 1.7004 1.7004 1.9652 1.9652 2.1222 2.1222 2.4354 2.4354 4.5517 4.5517 5.1085 5.1085 5.1990 5.1990 5.8768 5.8768 6.0874 6.0874 9.0313 9.0313 10.1832 10.1832 k = 0.5000 0.2887 0.2331 ( 3012 PWs) bands (ev): -10.0419 -10.0419 -9.9890 -9.9890 -0.3760 -0.3760 0.1290 0.1290 1.6888 1.6888 1.9604 1.9604 2.1163 2.1163 2.4252 2.4252 4.5524 4.5524 5.1086 5.1086 5.1992 5.1992 5.8827 5.8827 6.0853 6.0853 9.0219 9.0219 10.2287 10.2287 k = 0.5000 0.2887 0.2215 ( 3020 PWs) bands (ev): -10.0461 -10.0461 -9.9850 -9.9850 -0.3744 -0.3744 0.1489 0.1489 1.6748 1.6748 1.9559 1.9559 2.1091 2.1091 2.4136 2.4136 4.5532 4.5532 5.1087 5.1087 5.1993 5.1993 5.8895 5.8895 6.0826 6.0826 9.0153 9.0153 10.2755 10.2755 k = 0.5000 0.2887 0.2098 ( 3020 PWs) bands (ev): -10.0501 -10.0501 -9.9810 -9.9810 -0.3724 -0.3724 0.1711 0.1711 1.6585 1.6585 1.9519 1.9519 2.1005 2.1005 2.4005 2.4005 4.5540 4.5540 5.1088 5.1088 5.1995 5.1995 5.8971 5.8971 6.0793 6.0793 9.0127 9.0127 10.3215 10.3215 k = 0.5000 0.2887 0.1982 ( 3018 PWs) bands (ev): -10.0540 -10.0540 -9.9772 -9.9772 -0.3698 -0.3698 0.1953 0.1953 1.6401 1.6401 1.9484 1.9484 2.0906 2.0906 2.3864 2.3864 4.5549 4.5549 5.1089 5.1089 5.1998 5.1998 5.9053 5.9053 6.0753 6.0753 9.0149 9.0149 10.3651 10.3651 k = 0.5000 0.2887 0.1865 ( 3018 PWs) bands (ev): -10.0578 -10.0578 -9.9736 -9.9736 -0.3666 -0.3666 0.2213 0.2213 1.6199 1.6199 1.9452 1.9452 2.0795 2.0795 2.3712 2.3712 4.5557 4.5557 5.1090 5.1090 5.2000 5.2000 5.9139 5.9139 6.0707 6.0707 9.0224 9.0224 10.4050 10.4050 k = 0.5000 0.2887 0.1749 ( 3024 PWs) bands (ev): -10.0615 -10.0615 -9.9701 -9.9701 -0.3628 -0.3628 0.2488 0.2488 1.5984 1.5984 1.9420 1.9420 2.0678 2.0678 2.3553 2.3553 4.5565 4.5565 5.1091 5.1091 5.2002 5.2002 5.9229 5.9229 6.0655 6.0655 9.0355 9.0355 10.4403 10.4403 k = 0.5000 0.2887 0.1632 ( 3020 PWs) bands (ev): -10.0650 -10.0650 -9.9668 -9.9668 -0.3585 -0.3585 0.2774 0.2774 1.5758 1.5758 1.9381 1.9381 2.0561 2.0561 2.3388 2.3388 4.5574 4.5574 5.1092 5.1092 5.2004 5.2004 5.9320 5.9320 6.0599 6.0599 9.0543 9.0543 10.4703 10.4703 k = 0.5000 0.2887 0.1515 ( 3020 PWs) bands (ev): -10.0683 -10.0683 -9.9636 -9.9636 -0.3536 -0.3536 0.3069 0.3069 1.5528 1.5528 1.9326 1.9326 2.0455 2.0455 2.3219 2.3219 4.5581 4.5581 5.1093 5.1093 5.2006 5.2006 5.9411 5.9411 6.0539 6.0539 9.0787 9.0787 10.4949 10.4949 k = 0.5000 0.2887 0.1399 ( 3020 PWs) bands (ev): -10.0714 -10.0714 -9.9606 -9.9606 -0.3483 -0.3483 0.3368 0.3368 1.5297 1.5297 1.9242 1.9242 2.0370 2.0370 2.3048 2.3048 4.5588 4.5588 5.1094 5.1094 5.2008 5.2008 5.9499 5.9499 6.0479 6.0479 9.1083 9.1083 10.5141 10.5141 k = 0.5000 0.2887 0.1282 ( 3020 PWs) bands (ev): -10.0743 -10.0743 -9.9579 -9.9579 -0.3426 -0.3426 0.3668 0.3668 1.5071 1.5071 1.9122 1.9122 2.0317 2.0317 2.2877 2.2877 4.5594 4.5594 5.1095 5.1095 5.2009 5.2009 5.9580 5.9580 6.0421 6.0421 9.1426 9.1426 10.5282 10.5282 k = 0.5000 0.2887 0.1166 ( 3020 PWs) bands (ev): -10.0770 -10.0770 -9.9553 -9.9553 -0.3367 -0.3367 0.3966 0.3966 1.4854 1.4854 1.8966 1.8966 2.0300 2.0300 2.2706 2.2706 4.5600 4.5600 5.1095 5.1095 5.2011 5.2011 5.9651 5.9651 6.0369 6.0369 9.1812 9.1812 10.5376 10.5376 k = 0.5000 0.2887 0.1049 ( 3024 PWs) bands (ev): -10.0795 -10.0795 -9.9530 -9.9530 -0.3307 -0.3307 0.4255 0.4255 1.4650 1.4650 1.8779 1.8779 2.0314 2.0314 2.2537 2.2537 4.5605 4.5605 5.1096 5.1096 5.2013 5.2013 5.9706 5.9706 6.0330 6.0330 9.2231 9.2231 10.5426 10.5426 k = 0.5000 0.2887 0.0933 ( 3024 PWs) bands (ev): -10.0817 -10.0817 -9.9509 -9.9509 -0.3247 -0.3247 0.4533 0.4533 1.4463 1.4463 1.8572 1.8572 2.0354 2.0354 2.2370 2.2370 4.5609 4.5609 5.1096 5.1096 5.2014 5.2014 5.9741 5.9741 6.0308 6.0308 9.2673 9.2673 10.5438 10.5438 k = 0.5000 0.2887 0.0816 ( 3022 PWs) bands (ev): -10.0837 -10.0837 -9.9490 -9.9490 -0.3189 -0.3189 0.4794 0.4794 1.4296 1.4296 1.8356 1.8356 2.0414 2.0414 2.2206 2.2206 4.5613 4.5613 5.1097 5.1097 5.2015 5.2015 5.9754 5.9754 6.0305 6.0305 9.3126 9.3126 10.5415 10.5415 k = 0.5000 0.2887 0.0699 ( 3022 PWs) bands (ev): -10.0855 -10.0855 -9.9473 -9.9473 -0.3134 -0.3134 0.5034 0.5034 1.4153 1.4153 1.8140 1.8140 2.0490 2.0490 2.2045 2.2045 4.5617 4.5617 5.1097 5.1097 5.2016 5.2016 5.9748 5.9748 6.0319 6.0319 9.3578 9.3578 10.5364 10.5364 k = 0.5000 0.2887 0.0583 ( 3020 PWs) bands (ev): -10.0870 -10.0870 -9.9459 -9.9459 -0.3085 -0.3085 0.5246 0.5246 1.4034 1.4034 1.7936 1.7936 2.0578 2.0578 2.1889 2.1889 4.5619 4.5619 5.1098 5.1098 5.2017 5.2017 5.9730 5.9730 6.0344 6.0344 9.4010 9.4010 10.5292 10.5292 k = 0.5000 0.2887 0.0466 ( 3022 PWs) bands (ev): -10.0882 -10.0882 -9.9448 -9.9448 -0.3042 -0.3042 0.5427 0.5427 1.3939 1.3939 1.7752 1.7752 2.0676 2.0676 2.1736 2.1736 4.5621 4.5621 5.1098 5.1098 5.2017 5.2017 5.9707 5.9707 6.0372 6.0372 9.4405 9.4405 10.5208 10.5208 k = 0.5000 0.2887 0.0350 ( 3012 PWs) bands (ev): -10.0892 -10.0892 -9.9439 -9.9439 -0.3008 -0.3008 0.5573 0.5573 1.3868 1.3868 1.7597 1.7597 2.0783 2.0783 2.1589 2.1589 4.5623 4.5623 5.1098 5.1098 5.2018 5.2018 5.9685 5.9685 6.0398 6.0398 9.4742 9.4742 10.5124 10.5124 k = 0.5000 0.2887 0.0233 ( 3012 PWs) bands (ev): -10.0899 -10.0899 -9.9432 -9.9432 -0.2982 -0.2982 0.5680 0.5680 1.3820 1.3820 1.7479 1.7479 2.0895 2.0895 2.1448 2.1448 4.5624 4.5624 5.1098 5.1098 5.2018 5.2018 5.9667 5.9667 6.0419 6.0419 9.5002 9.5002 10.5050 10.5050 k = 0.5000 0.2887 0.0117 ( 3012 PWs) bands (ev): -10.0903 -10.0903 -9.9428 -9.9428 -0.2966 -0.2966 0.5745 0.5745 1.3792 1.3792 1.7405 1.7405 2.1007 2.1007 2.1319 2.1319 4.5625 4.5625 5.1098 5.1098 5.2018 5.2018 5.9655 5.9655 6.0432 6.0432 9.5167 9.5167 10.5000 10.5000 k = 0.5000 0.2887-0.0000 ( 3018 PWs) bands (ev): -10.0904 -10.0904 -9.9427 -9.9427 -0.2961 -0.2961 0.5767 0.5767 1.3783 1.3783 1.7380 1.7380 2.1077 2.1077 2.1242 2.1242 4.5625 4.5625 5.1098 5.1098 5.2018 5.2018 5.9651 5.9651 6.0436 6.0436 9.5223 9.5223 10.4982 10.4982 k = 0.3333 0.5774-0.0000 ( 3012 PWs) bands (ev): -9.9579 -9.9579 -9.9569 -9.9569 0.1217 0.1217 0.6876 0.6876 0.9534 0.9534 1.4666 1.4666 1.6719 1.6719 1.7369 1.7369 4.9334 4.9334 5.1293 5.1293 5.2227 5.2227 5.6909 5.6909 5.6961 5.6961 9.4874 9.4874 12.7321 12.7321 k = 0.3333 0.5774 0.0117 ( 3006 PWs) bands (ev): -9.9579 -9.9579 -9.9569 -9.9569 0.1225 0.1225 0.6859 0.6859 0.9508 0.9508 1.4669 1.4669 1.6739 1.6739 1.7383 1.7383 4.9335 4.9335 5.1290 5.1290 5.2223 5.2223 5.6919 5.6919 5.6972 5.6972 9.4904 9.4904 12.7238 12.7238 k = 0.3333 0.5774 0.0233 ( 3012 PWs) bands (ev): -9.9579 -9.9579 -9.9569 -9.9569 0.1246 0.1246 0.6808 0.6808 0.9431 0.9431 1.4675 1.4675 1.6801 1.6801 1.7426 1.7426 4.9335 4.9335 5.1281 5.1281 5.2213 5.2213 5.6949 5.6949 5.7005 5.7005 9.4994 9.4994 12.6994 12.6994 k = 0.3333 0.5774 0.0350 ( 3018 PWs) bands (ev): -9.9578 -9.9578 -9.9569 -9.9569 0.1281 0.1281 0.6725 0.6725 0.9309 0.9309 1.4676 1.4676 1.6900 1.6900 1.7501 1.7501 4.9336 4.9336 5.1267 5.1267 5.2196 5.2196 5.6998 5.6998 5.7059 5.7059 9.5143 9.5143 12.6601 12.6601 k = 0.3333 0.5774 0.0466 ( 3012 PWs) bands (ev): -9.9578 -9.9578 -9.9568 -9.9568 0.1331 0.1331 0.6613 0.6613 0.9148 0.9148 1.4666 1.4666 1.7036 1.7036 1.7609 1.7609 4.9337 4.9337 5.1247 5.1247 5.2173 5.2173 5.7066 5.7066 5.7135 5.7135 9.5350 9.5350 12.6079 12.6079 k = 0.3333 0.5774 0.0583 ( 3018 PWs) bands (ev): -9.9577 -9.9577 -9.9568 -9.9568 0.1394 0.1394 0.6477 0.6477 0.8956 0.8956 1.4635 1.4635 1.7202 1.7202 1.7751 1.7751 4.9338 4.9338 5.1223 5.1223 5.2144 5.2144 5.7152 5.7152 5.7228 5.7228 9.5613 9.5613 12.5448 12.5448 k = 0.3333 0.5774 0.0699 ( 3024 PWs) bands (ev): -9.9577 -9.9577 -9.9567 -9.9567 0.1470 0.1470 0.6319 0.6319 0.8741 0.8741 1.4577 1.4577 1.7395 1.7395 1.7927 1.7927 4.9340 4.9340 5.1194 5.1194 5.2111 5.2111 5.7255 5.7255 5.7340 5.7340 9.5930 9.5930 12.4730 12.4730 k = 0.3333 0.5774 0.0816 ( 3036 PWs) bands (ev): -9.9576 -9.9576 -9.9566 -9.9566 0.1559 0.1559 0.6144 0.6144 0.8510 0.8510 1.4490 1.4490 1.7610 1.7610 1.8132 1.8132 4.9343 4.9343 5.1162 5.1162 5.2074 5.2074 5.7372 5.7372 5.7468 5.7468 9.6299 9.6299 12.3946 12.3946 k = 0.3333 0.5774 0.0933 ( 3036 PWs) bands (ev): -9.9575 -9.9575 -9.9565 -9.9565 0.1660 0.1660 0.5957 0.5957 0.8268 0.8268 1.4374 1.4374 1.7841 1.7841 1.8363 1.8363 4.9345 4.9345 5.1128 5.1128 5.2036 5.2036 5.7504 5.7504 5.7611 5.7611 9.6718 9.6718 12.3114 12.3114 k = 0.3333 0.5774 0.1049 ( 3027 PWs) bands (ev): -9.9574 -9.9574 -9.9564 -9.9564 0.1773 0.1773 0.5762 0.5762 0.8022 0.8022 1.4230 1.4230 1.8085 1.8085 1.8612 1.8612 4.9348 4.9348 5.1091 5.1091 5.1995 5.1995 5.7648 5.7648 5.7767 5.7767 9.7182 9.7182 12.2251 12.2251 k = 0.3333 0.5774 0.1166 ( 3027 PWs) bands (ev): -9.9573 -9.9573 -9.9563 -9.9563 0.1895 0.1895 0.5562 0.5562 0.7776 0.7776 1.4062 1.4062 1.8337 1.8337 1.8873 1.8873 4.9351 4.9351 5.1054 5.1054 5.1953 5.1953 5.7802 5.7802 5.7933 5.7933 9.7687 9.7687 12.1371 12.1371 k = 0.3333 0.5774 0.1282 ( 3033 PWs) bands (ev): -9.9571 -9.9571 -9.9562 -9.9562 0.2028 0.2028 0.5360 0.5360 0.7534 0.7534 1.3873 1.3873 1.8593 1.8593 1.9142 1.9142 4.9353 4.9353 5.1016 5.1016 5.1911 5.1911 5.7963 5.7963 5.8108 5.8108 9.8230 9.8230 12.0486 12.0486 k = 0.3333 0.5774 0.1399 ( 3027 PWs) bands (ev): -9.9570 -9.9570 -9.9560 -9.9560 0.2168 0.2168 0.5161 0.5161 0.7299 0.7299 1.3666 1.3666 1.8848 1.8848 1.9412 1.9412 4.9357 4.9357 5.0978 5.0978 5.1870 5.1870 5.8131 5.8131 5.8288 5.8288 9.8804 9.8804 11.9610 11.9610 k = 0.3333 0.5774 0.1515 ( 3039 PWs) bands (ev): -9.9569 -9.9569 -9.9559 -9.9559 0.2315 0.2315 0.4965 0.4965 0.7073 0.7073 1.3445 1.3445 1.9100 1.9100 1.9680 1.9680 4.9359 4.9359 5.0940 5.0940 5.1829 5.1829 5.8303 5.8303 5.8472 5.8472 9.9403 9.9403 11.8750 11.8750 k = 0.3333 0.5774 0.1632 ( 3042 PWs) bands (ev): -9.9568 -9.9568 -9.9558 -9.9558 0.2467 0.2467 0.4776 0.4776 0.6860 0.6860 1.3215 1.3215 1.9345 1.9345 1.9941 1.9941 4.9362 4.9362 5.0903 5.0903 5.1790 5.1790 5.8476 5.8476 5.8658 5.8658 10.0022 10.0022 11.7918 11.7919 k = 0.3333 0.5774 0.1749 ( 3036 PWs) bands (ev): -9.9567 -9.9567 -9.9557 -9.9557 0.2621 0.2621 0.4596 0.4596 0.6661 0.6661 1.2978 1.2978 1.9581 1.9581 2.0192 2.0192 4.9366 4.9366 5.0869 5.0869 5.1753 5.1753 5.8648 5.8648 5.8843 5.8843 10.0653 10.0653 11.7097 11.7101 k = 0.3333 0.5774 0.1865 ( 3042 PWs) bands (ev): -9.9565 -9.9565 -9.9556 -9.9556 0.2776 0.2776 0.4426 0.4426 0.6479 0.6479 1.2738 1.2738 1.9804 1.9804 2.0430 2.0430 4.9369 4.9369 5.0835 5.0835 5.1718 5.1718 5.8816 5.8816 5.9024 5.9024 10.1287 10.1287 11.6309 11.6309 k = 0.3333 0.5774 0.1982 ( 3036 PWs) bands (ev): -9.9564 -9.9564 -9.9554 -9.9554 0.2929 0.2929 0.4269 0.4269 0.6314 0.6314 1.2500 1.2500 2.0013 2.0013 2.0652 2.0652 4.9371 4.9371 5.0805 5.0805 5.1686 5.1686 5.8980 5.8980 5.9198 5.9198 10.1915 10.1915 11.5574 11.5574 k = 0.3333 0.5774 0.2098 ( 3036 PWs) bands (ev): -9.9563 -9.9563 -9.9553 -9.9553 0.3076 0.3076 0.4124 0.4124 0.6169 0.6169 1.2268 1.2268 2.0206 2.0206 2.0857 2.0857 4.9374 4.9374 5.0776 5.0776 5.1656 5.1656 5.9134 5.9134 5.9364 5.9364 10.2528 10.2528 11.4898 11.4898 k = 0.3333 0.5774 0.2215 ( 3015 PWs) bands (ev): -9.9562 -9.9562 -9.9552 -9.9552 0.3214 0.3214 0.3995 0.3995 0.6045 0.6045 1.2046 1.2046 2.0380 2.0380 2.1042 2.1042 4.9377 4.9377 5.0752 5.0752 5.1631 5.1631 5.9278 5.9278 5.9518 5.9518 10.3113 10.3113 11.4286 11.4286 k = 0.3333 0.5774 0.2331 ( 3024 PWs) bands (ev): -9.9561 -9.9561 -9.9552 -9.9552 0.3341 0.3341 0.3880 0.3880 0.5941 0.5941 1.1839 1.1839 2.0534 2.0534 2.1205 2.1205 4.9379 4.9379 5.0729 5.0729 5.1607 5.1607 5.9408 5.9408 5.9657 5.9657 10.3658 10.3658 11.3744 11.3744 k = 0.3333 0.5774 0.2448 ( 3030 PWs) bands (ev): -9.9561 -9.9561 -9.9551 -9.9551 0.3452 0.3452 0.3782 0.3782 0.5858 0.5858 1.1652 1.1652 2.0666 2.0666 2.1345 2.1345 4.9380 4.9380 5.0710 5.0710 5.1587 5.1587 5.9522 5.9522 5.9779 5.9779 10.4150 10.4150 11.3277 11.3277 k = 0.3333 0.5774 0.2565 ( 3024 PWs) bands (ev): -9.9560 -9.9560 -9.9550 -9.9550 0.3546 0.3546 0.3701 0.3701 0.5796 0.5796 1.1489 1.1489 2.0776 2.0776 2.1462 2.1462 4.9382 4.9382 5.0694 5.0694 5.1571 5.1571 5.9619 5.9619 5.9883 5.9883 10.4577 10.4577 11.2889 11.2889 k = 0.3333 0.5774 0.2681 ( 3024 PWs) bands (ev): -9.9560 -9.9560 -9.9550 -9.9550 0.3620 0.3620 0.3637 0.3637 0.5752 0.5752 1.1357 1.1357 2.0863 2.0863 2.1554 2.1554 4.9383 4.9383 5.0682 5.0682 5.1559 5.1559 5.9696 5.9696 5.9966 5.9966 10.4925 10.4925 11.2584 11.2584 k = 0.3333 0.5774 0.2798 ( 3024 PWs) bands (ev): -9.9559 -9.9559 -9.9549 -9.9549 0.3592 0.3592 0.3672 0.3672 0.5723 0.5723 1.1258 1.1258 2.0925 2.0925 2.1619 2.1619 4.9384 4.9384 5.0672 5.0672 5.1549 5.1549 5.9752 5.9752 6.0026 6.0026 10.5184 10.5184 11.2363 11.2363 k = 0.3333 0.5774 0.2914 ( 3024 PWs) bands (ev): -9.9559 -9.9559 -9.9549 -9.9549 0.3564 0.3564 0.3704 0.3704 0.5707 0.5707 1.1197 1.1197 2.0962 2.0962 2.1659 2.1659 4.9385 4.9385 5.0667 5.0667 5.1544 5.1544 5.9786 5.9786 6.0063 6.0063 10.5343 10.5343 11.2230 11.2230 k = 0.3333 0.5774 0.3031 ( 3030 PWs) bands (ev): -9.9559 -9.9559 -9.9549 -9.9549 0.3555 0.3555 0.3715 0.3715 0.5702 0.5702 1.1177 1.1177 2.0975 2.0975 2.1672 2.1672 4.9384 4.9384 5.0665 5.0665 5.1542 5.1542 5.9798 5.9798 6.0075 6.0075 10.5396 10.5396 11.2186 11.2186 Writing output data file FeBr2.save init_run : 0.24s CPU 0.77s WALL ( 1 calls) electrons : 45.16s CPU 49.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.19s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 45.16s CPU 49.06s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 353 calls) cegterg : 40.28s CPU 41.08s WALL ( 409 calls) Called by sum_band: Called by *egterg: h_psi : 21.59s CPU 22.21s WALL ( 6139 calls) s_psi : 0.71s CPU 0.81s WALL ( 6139 calls) g_psi : 0.12s CPU 0.09s WALL ( 5377 calls) cdiaghg : 16.66s CPU 16.98s WALL ( 5730 calls) cegterg:over : 1.46s CPU 1.58s WALL ( 5377 calls) cegterg:upda : 1.23s CPU 1.14s WALL ( 5377 calls) cegterg:last : 0.75s CPU 0.79s WALL ( 1115 calls) cdiaghg:chol : 0.81s CPU 0.89s WALL ( 5730 calls) cdiaghg:inve : 0.34s CPU 0.34s WALL ( 5730 calls) cdiaghg:para : 1.00s CPU 1.08s WALL ( 11460 calls) Called by h_psi: h_psi:vloc : 19.42s CPU 20.14s WALL ( 6139 calls) h_psi:vnl : 2.13s CPU 2.02s WALL ( 6139 calls) add_vuspsi : 1.09s CPU 1.01s WALL ( 6139 calls) General routines calbec : 1.02s CPU 1.00s WALL ( 6139 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 18.19s CPU 18.85s WALL ( 400872 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.17s WALL ( 706 calls) Parallel routines fft_scatter : 9.25s CPU 9.55s WALL ( 400895 calls) PWSCF : 0m54.89s CPU 1m31.50s WALL This run was terminated on: 15:48:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=