Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:40: 0 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: ./ZrxCuPx2.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 20 5 895 686 107 Max 24 21 6 902 702 114 Sum 847 721 211 32367 25013 4031 bravais-lattice index = 14 lattice parameter (alat) = 7.1999 a.u. unit-cell volume = 524.6221 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.199856 celldm(2)= 1.000000 celldm(3)= 1.623097 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 1.623097 ) 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 0.616106 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 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= 349 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0028653 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0028653 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0028653 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0028653 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0028653 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0028653 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0028653 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0028653 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0028653 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0028653 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0028653 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0028653 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0028653 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0028653 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0028653 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0028653 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0028653 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0028653 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0028653 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0028653 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0028653 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0028653 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0028653 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028653 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0028653 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0028653 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0028653 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0028653 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0028653 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0028653 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0028653 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0028653 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0028653 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0028653 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0028653 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0028653 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0028653 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0028653 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0028653 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0028653 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0028653 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0028653 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0028653 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0028653 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0028653 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0028653 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0028653 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028653 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028653 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0028653 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0028653 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0028653 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0028653 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0028653 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0028653 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0028653 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0028653 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0028653 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0028653 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0028653 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0028653 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0028653 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028653 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0028653 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0028653 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0028653 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0028653 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0028653 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0028653 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0028653 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0028653 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0028653 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0028653 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0028653 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0028653 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0028653 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028653 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028653 k( 80) = ( 0.3272727 0.5668530 -0.0000000), wk = 0.0028653 k( 81) = ( 0.3212121 0.5563557 -0.0000000), wk = 0.0028653 k( 82) = ( 0.3151515 0.5458584 -0.0000000), wk = 0.0028653 k( 83) = ( 0.3090909 0.5353612 -0.0000000), wk = 0.0028653 k( 84) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0028653 k( 85) = ( 0.2969697 0.5143666 -0.0000000), wk = 0.0028653 k( 86) = ( 0.2909091 0.5038693 -0.0000000), wk = 0.0028653 k( 87) = ( 0.2848485 0.4933720 -0.0000000), wk = 0.0028653 k( 88) = ( 0.2787879 0.4828748 -0.0000000), wk = 0.0028653 k( 89) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0028653 k( 90) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0028653 k( 91) = ( 0.2606061 0.4513829 -0.0000000), wk = 0.0028653 k( 92) = ( 0.2545455 0.4408857 -0.0000000), wk = 0.0028653 k( 93) = ( 0.2484849 0.4303884 -0.0000000), wk = 0.0028653 k( 94) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0028653 k( 95) = ( 0.2363636 0.4093938 -0.0000000), wk = 0.0028653 k( 96) = ( 0.2303030 0.3988965 -0.0000000), wk = 0.0028653 k( 97) = ( 0.2242424 0.3883993 -0.0000000), wk = 0.0028653 k( 98) = ( 0.2181818 0.3779020 -0.0000000), wk = 0.0028653 k( 99) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0028653 k( 100) = ( 0.2060606 0.3569074 -0.0000000), wk = 0.0028653 k( 101) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0028653 k( 102) = ( 0.1939394 0.3359129 -0.0000000), wk = 0.0028653 k( 103) = ( 0.1878788 0.3254156 -0.0000000), wk = 0.0028653 k( 104) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0028653 k( 105) = ( 0.1757576 0.3044211 -0.0000000), wk = 0.0028653 k( 106) = ( 0.1696970 0.2939238 -0.0000000), wk = 0.0028653 k( 107) = ( 0.1636364 0.2834265 -0.0000000), wk = 0.0028653 k( 108) = ( 0.1575758 0.2729292 -0.0000000), wk = 0.0028653 k( 109) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0028653 k( 110) = ( 0.1454545 0.2519347 -0.0000000), wk = 0.0028653 k( 111) = ( 0.1393939 0.2414374 -0.0000000), wk = 0.0028653 k( 112) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0028653 k( 113) = ( 0.1272727 0.2204428 -0.0000000), wk = 0.0028653 k( 114) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0028653 k( 115) = ( 0.1151515 0.1994483 -0.0000000), wk = 0.0028653 k( 116) = ( 0.1090909 0.1889510 -0.0000000), wk = 0.0028653 k( 117) = ( 0.1030303 0.1784537 -0.0000000), wk = 0.0028653 k( 118) = ( 0.0969697 0.1679564 -0.0000000), wk = 0.0028653 k( 119) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0028653 k( 120) = ( 0.0848485 0.1469619 -0.0000000), wk = 0.0028653 k( 121) = ( 0.0787879 0.1364646 -0.0000000), wk = 0.0028653 k( 122) = ( 0.0727273 0.1259673 -0.0000000), wk = 0.0028653 k( 123) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0028653 k( 124) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0028653 k( 125) = ( 0.0545455 0.0944755 -0.0000000), wk = 0.0028653 k( 126) = ( 0.0484849 0.0839782 -0.0000000), wk = 0.0028653 k( 127) = ( 0.0424242 0.0734809 -0.0000000), wk = 0.0028653 k( 128) = ( 0.0363636 0.0629837 -0.0000000), wk = 0.0028653 k( 129) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0028653 k( 130) = ( 0.0242424 0.0419891 -0.0000000), wk = 0.0028653 k( 131) = ( 0.0181818 0.0314918 -0.0000000), wk = 0.0028653 k( 132) = ( 0.0121212 0.0209946 -0.0000000), wk = 0.0028653 k( 133) = ( 0.0060606 0.0104973 -0.0000000), wk = 0.0028653 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 136) = ( 0.0000000 0.0000000 0.0118482), wk = 0.0028653 k( 137) = ( 0.0000000 0.0000000 0.0236964), wk = 0.0028653 k( 138) = ( 0.0000000 0.0000000 0.0355446), wk = 0.0028653 k( 139) = ( 0.0000000 0.0000000 0.0473928), wk = 0.0028653 k( 140) = ( 0.0000000 0.0000000 0.0592410), wk = 0.0028653 k( 141) = ( 0.0000000 0.0000000 0.0710892), wk = 0.0028653 k( 142) = ( 0.0000000 0.0000000 0.0829374), wk = 0.0028653 k( 143) = ( 0.0000000 0.0000000 0.0947855), wk = 0.0028653 k( 144) = ( 0.0000000 0.0000000 0.1066337), wk = 0.0028653 k( 145) = ( 0.0000000 0.0000000 0.1184819), wk = 0.0028653 k( 146) = ( 0.0000000 0.0000000 0.1303301), wk = 0.0028653 k( 147) = ( 0.0000000 0.0000000 0.1421783), wk = 0.0028653 k( 148) = ( 0.0000000 0.0000000 0.1540265), wk = 0.0028653 k( 149) = ( 0.0000000 0.0000000 0.1658747), wk = 0.0028653 k( 150) = ( 0.0000000 0.0000000 0.1777229), wk = 0.0028653 k( 151) = ( 0.0000000 0.0000000 0.1895711), wk = 0.0028653 k( 152) = ( 0.0000000 0.0000000 0.2014193), wk = 0.0028653 k( 153) = ( 0.0000000 0.0000000 0.2132675), wk = 0.0028653 k( 154) = ( 0.0000000 0.0000000 0.2251157), wk = 0.0028653 k( 155) = ( 0.0000000 0.0000000 0.2369639), wk = 0.0028653 k( 156) = ( 0.0000000 0.0000000 0.2488121), wk = 0.0028653 k( 157) = ( 0.0000000 0.0000000 0.2606603), wk = 0.0028653 k( 158) = ( 0.0000000 0.0000000 0.2725085), wk = 0.0028653 k( 159) = ( 0.0000000 0.0000000 0.2843567), wk = 0.0028653 k( 160) = ( 0.0000000 0.0000000 0.2962048), wk = 0.0028653 k( 161) = ( 0.0000000 0.0000000 0.3080530), wk = 0.0028653 k( 162) = ( 0.0000000 0.0000000 0.3080530), wk = 0.0028653 k( 163) = ( 0.0104167 0.0060141 0.3080530), wk = 0.0028653 k( 164) = ( 0.0208333 0.0120281 0.3080530), wk = 0.0028653 k( 165) = ( 0.0312500 0.0180422 0.3080530), wk = 0.0028653 k( 166) = ( 0.0416667 0.0240563 0.3080530), wk = 0.0028653 k( 167) = ( 0.0520833 0.0300703 0.3080530), wk = 0.0028653 k( 168) = ( 0.0625000 0.0360844 0.3080530), wk = 0.0028653 k( 169) = ( 0.0729167 0.0420985 0.3080530), wk = 0.0028653 k( 170) = ( 0.0833333 0.0481125 0.3080530), wk = 0.0028653 k( 171) = ( 0.0937500 0.0541266 0.3080530), wk = 0.0028653 k( 172) = ( 0.1041667 0.0601407 0.3080530), wk = 0.0028653 k( 173) = ( 0.1145833 0.0661547 0.3080530), wk = 0.0028653 k( 174) = ( 0.1250000 0.0721688 0.3080530), wk = 0.0028653 k( 175) = ( 0.1354167 0.0781829 0.3080530), wk = 0.0028653 k( 176) = ( 0.1458333 0.0841969 0.3080530), wk = 0.0028653 k( 177) = ( 0.1562500 0.0902110 0.3080530), wk = 0.0028653 k( 178) = ( 0.1666667 0.0962250 0.3080530), wk = 0.0028653 k( 179) = ( 0.1770833 0.1022391 0.3080530), wk = 0.0028653 k( 180) = ( 0.1875000 0.1082532 0.3080530), wk = 0.0028653 k( 181) = ( 0.1979167 0.1142672 0.3080530), wk = 0.0028653 k( 182) = ( 0.2083333 0.1202813 0.3080530), wk = 0.0028653 k( 183) = ( 0.2187500 0.1262954 0.3080530), wk = 0.0028653 k( 184) = ( 0.2291667 0.1323094 0.3080530), wk = 0.0028653 k( 185) = ( 0.2395833 0.1383235 0.3080530), wk = 0.0028653 k( 186) = ( 0.2500000 0.1443376 0.3080530), wk = 0.0028653 k( 187) = ( 0.2604167 0.1503516 0.3080530), wk = 0.0028653 k( 188) = ( 0.2708333 0.1563657 0.3080530), wk = 0.0028653 k( 189) = ( 0.2812500 0.1623798 0.3080530), wk = 0.0028653 k( 190) = ( 0.2916667 0.1683938 0.3080530), wk = 0.0028653 k( 191) = ( 0.3020833 0.1744079 0.3080530), wk = 0.0028653 k( 192) = ( 0.3125000 0.1804220 0.3080530), wk = 0.0028653 k( 193) = ( 0.3229167 0.1864360 0.3080530), wk = 0.0028653 k( 194) = ( 0.3333333 0.1924501 0.3080530), wk = 0.0028653 k( 195) = ( 0.3437500 0.1984642 0.3080530), wk = 0.0028653 k( 196) = ( 0.3541667 0.2044782 0.3080530), wk = 0.0028653 k( 197) = ( 0.3645833 0.2104923 0.3080530), wk = 0.0028653 k( 198) = ( 0.3750000 0.2165064 0.3080530), wk = 0.0028653 k( 199) = ( 0.3854167 0.2225204 0.3080530), wk = 0.0028653 k( 200) = ( 0.3958333 0.2285345 0.3080530), wk = 0.0028653 k( 201) = ( 0.4062500 0.2345485 0.3080530), wk = 0.0028653 k( 202) = ( 0.4166667 0.2405626 0.3080530), wk = 0.0028653 k( 203) = ( 0.4270833 0.2465767 0.3080530), wk = 0.0028653 k( 204) = ( 0.4375000 0.2525907 0.3080530), wk = 0.0028653 k( 205) = ( 0.4479167 0.2586048 0.3080530), wk = 0.0028653 k( 206) = ( 0.4583333 0.2646189 0.3080530), wk = 0.0028653 k( 207) = ( 0.4687500 0.2706329 0.3080530), wk = 0.0028653 k( 208) = ( 0.4791667 0.2766470 0.3080530), wk = 0.0028653 k( 209) = ( 0.4895833 0.2826611 0.3080530), wk = 0.0028653 k( 210) = ( 0.5000000 0.2886751 0.3080530), wk = 0.0028653 k( 211) = ( 0.5000000 0.2886751 0.3080530), wk = 0.0028653 k( 212) = ( 0.4940476 0.2989850 0.3080530), wk = 0.0028653 k( 213) = ( 0.4880952 0.3092948 0.3080530), wk = 0.0028653 k( 214) = ( 0.4821429 0.3196046 0.3080530), wk = 0.0028653 k( 215) = ( 0.4761905 0.3299144 0.3080530), wk = 0.0028653 k( 216) = ( 0.4702381 0.3402243 0.3080530), wk = 0.0028653 k( 217) = ( 0.4642857 0.3505341 0.3080530), wk = 0.0028653 k( 218) = ( 0.4583333 0.3608439 0.3080530), wk = 0.0028653 k( 219) = ( 0.4523810 0.3711537 0.3080530), wk = 0.0028653 k( 220) = ( 0.4464286 0.3814636 0.3080530), wk = 0.0028653 k( 221) = ( 0.4404762 0.3917734 0.3080530), wk = 0.0028653 k( 222) = ( 0.4345238 0.4020832 0.3080530), wk = 0.0028653 k( 223) = ( 0.4285714 0.4123930 0.3080530), wk = 0.0028653 k( 224) = ( 0.4226190 0.4227029 0.3080530), wk = 0.0028653 k( 225) = ( 0.4166667 0.4330127 0.3080530), wk = 0.0028653 k( 226) = ( 0.4107143 0.4433225 0.3080530), wk = 0.0028653 k( 227) = ( 0.4047619 0.4536324 0.3080530), wk = 0.0028653 k( 228) = ( 0.3988095 0.4639422 0.3080530), wk = 0.0028653 k( 229) = ( 0.3928571 0.4742520 0.3080530), wk = 0.0028653 k( 230) = ( 0.3869048 0.4845618 0.3080530), wk = 0.0028653 k( 231) = ( 0.3809524 0.4948717 0.3080530), wk = 0.0028653 k( 232) = ( 0.3750000 0.5051815 0.3080530), wk = 0.0028653 k( 233) = ( 0.3690476 0.5154913 0.3080530), wk = 0.0028653 k( 234) = ( 0.3630952 0.5258011 0.3080530), wk = 0.0028653 k( 235) = ( 0.3571429 0.5361110 0.3080530), wk = 0.0028653 k( 236) = ( 0.3511905 0.5464208 0.3080530), wk = 0.0028653 k( 237) = ( 0.3452381 0.5567306 0.3080530), wk = 0.0028653 k( 238) = ( 0.3392857 0.5670404 0.3080530), wk = 0.0028653 k( 239) = ( 0.3333333 0.5773503 0.3080530), wk = 0.0028653 k( 240) = ( 0.3333333 0.5773503 0.3080530), wk = 0.0028653 k( 241) = ( 0.3272727 0.5668530 0.3080530), wk = 0.0028653 k( 242) = ( 0.3212121 0.5563557 0.3080530), wk = 0.0028653 k( 243) = ( 0.3151515 0.5458584 0.3080530), wk = 0.0028653 k( 244) = ( 0.3090909 0.5353612 0.3080530), wk = 0.0028653 k( 245) = ( 0.3030303 0.5248639 0.3080530), wk = 0.0028653 k( 246) = ( 0.2969697 0.5143666 0.3080530), wk = 0.0028653 k( 247) = ( 0.2909091 0.5038693 0.3080530), wk = 0.0028653 k( 248) = ( 0.2848485 0.4933720 0.3080530), wk = 0.0028653 k( 249) = ( 0.2787879 0.4828748 0.3080530), wk = 0.0028653 k( 250) = ( 0.2727273 0.4723775 0.3080530), wk = 0.0028653 k( 251) = ( 0.2666667 0.4618802 0.3080530), wk = 0.0028653 k( 252) = ( 0.2606061 0.4513829 0.3080530), wk = 0.0028653 k( 253) = ( 0.2545455 0.4408857 0.3080530), wk = 0.0028653 k( 254) = ( 0.2484849 0.4303884 0.3080530), wk = 0.0028653 k( 255) = ( 0.2424242 0.4198911 0.3080530), wk = 0.0028653 k( 256) = ( 0.2363636 0.4093938 0.3080530), wk = 0.0028653 k( 257) = ( 0.2303030 0.3988965 0.3080530), wk = 0.0028653 k( 258) = ( 0.2242424 0.3883993 0.3080530), wk = 0.0028653 k( 259) = ( 0.2181818 0.3779020 0.3080530), wk = 0.0028653 k( 260) = ( 0.2121212 0.3674047 0.3080530), wk = 0.0028653 k( 261) = ( 0.2060606 0.3569074 0.3080530), wk = 0.0028653 k( 262) = ( 0.2000000 0.3464102 0.3080530), wk = 0.0028653 k( 263) = ( 0.1939394 0.3359129 0.3080530), wk = 0.0028653 k( 264) = ( 0.1878788 0.3254156 0.3080530), wk = 0.0028653 k( 265) = ( 0.1818182 0.3149183 0.3080530), wk = 0.0028653 k( 266) = ( 0.1757576 0.3044211 0.3080530), wk = 0.0028653 k( 267) = ( 0.1696970 0.2939238 0.3080530), wk = 0.0028653 k( 268) = ( 0.1636364 0.2834265 0.3080530), wk = 0.0028653 k( 269) = ( 0.1575758 0.2729292 0.3080530), wk = 0.0028653 k( 270) = ( 0.1515151 0.2624319 0.3080530), wk = 0.0028653 k( 271) = ( 0.1454545 0.2519347 0.3080530), wk = 0.0028653 k( 272) = ( 0.1393939 0.2414374 0.3080530), wk = 0.0028653 k( 273) = ( 0.1333333 0.2309401 0.3080530), wk = 0.0028653 k( 274) = ( 0.1272727 0.2204428 0.3080530), wk = 0.0028653 k( 275) = ( 0.1212121 0.2099456 0.3080530), wk = 0.0028653 k( 276) = ( 0.1151515 0.1994483 0.3080530), wk = 0.0028653 k( 277) = ( 0.1090909 0.1889510 0.3080530), wk = 0.0028653 k( 278) = ( 0.1030303 0.1784537 0.3080530), wk = 0.0028653 k( 279) = ( 0.0969697 0.1679564 0.3080530), wk = 0.0028653 k( 280) = ( 0.0909091 0.1574592 0.3080530), wk = 0.0028653 k( 281) = ( 0.0848485 0.1469619 0.3080530), wk = 0.0028653 k( 282) = ( 0.0787879 0.1364646 0.3080530), wk = 0.0028653 k( 283) = ( 0.0727273 0.1259673 0.3080530), wk = 0.0028653 k( 284) = ( 0.0666667 0.1154701 0.3080530), wk = 0.0028653 k( 285) = ( 0.0606061 0.1049728 0.3080530), wk = 0.0028653 k( 286) = ( 0.0545455 0.0944755 0.3080530), wk = 0.0028653 k( 287) = ( 0.0484849 0.0839782 0.3080530), wk = 0.0028653 k( 288) = ( 0.0424242 0.0734809 0.3080530), wk = 0.0028653 k( 289) = ( 0.0363636 0.0629837 0.3080530), wk = 0.0028653 k( 290) = ( 0.0303030 0.0524864 0.3080530), wk = 0.0028653 k( 291) = ( 0.0242424 0.0419891 0.3080530), wk = 0.0028653 k( 292) = ( 0.0181818 0.0314918 0.3080530), wk = 0.0028653 k( 293) = ( 0.0121212 0.0209946 0.3080530), wk = 0.0028653 k( 294) = ( 0.0060606 0.0104973 0.3080530), wk = 0.0028653 k( 295) = ( 0.0000000 0.0000000 0.3080530), wk = 0.0028653 k( 296) = ( 0.5000000 0.2886751 0.3080530), wk = 0.0028653 k( 297) = ( 0.5000000 0.2886751 0.2962048), wk = 0.0028653 k( 298) = ( 0.5000000 0.2886751 0.2843567), wk = 0.0028653 k( 299) = ( 0.5000000 0.2886751 0.2725085), wk = 0.0028653 k( 300) = ( 0.5000000 0.2886751 0.2606603), wk = 0.0028653 k( 301) = ( 0.5000000 0.2886751 0.2488121), wk = 0.0028653 k( 302) = ( 0.5000000 0.2886751 0.2369639), wk = 0.0028653 k( 303) = ( 0.5000000 0.2886751 0.2251157), wk = 0.0028653 k( 304) = ( 0.5000000 0.2886751 0.2132675), wk = 0.0028653 k( 305) = ( 0.5000000 0.2886751 0.2014193), wk = 0.0028653 k( 306) = ( 0.5000000 0.2886751 0.1895711), wk = 0.0028653 k( 307) = ( 0.5000000 0.2886751 0.1777229), wk = 0.0028653 k( 308) = ( 0.5000000 0.2886751 0.1658747), wk = 0.0028653 k( 309) = ( 0.5000000 0.2886751 0.1540265), wk = 0.0028653 k( 310) = ( 0.5000000 0.2886751 0.1421783), wk = 0.0028653 k( 311) = ( 0.5000000 0.2886751 0.1303301), wk = 0.0028653 k( 312) = ( 0.5000000 0.2886751 0.1184819), wk = 0.0028653 k( 313) = ( 0.5000000 0.2886751 0.1066337), wk = 0.0028653 k( 314) = ( 0.5000000 0.2886751 0.0947855), wk = 0.0028653 k( 315) = ( 0.5000000 0.2886751 0.0829374), wk = 0.0028653 k( 316) = ( 0.5000000 0.2886751 0.0710892), wk = 0.0028653 k( 317) = ( 0.5000000 0.2886751 0.0592410), wk = 0.0028653 k( 318) = ( 0.5000000 0.2886751 0.0473928), wk = 0.0028653 k( 319) = ( 0.5000000 0.2886751 0.0355446), wk = 0.0028653 k( 320) = ( 0.5000000 0.2886751 0.0236964), wk = 0.0028653 k( 321) = ( 0.5000000 0.2886751 0.0118482), wk = 0.0028653 k( 322) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028653 k( 323) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028653 k( 324) = ( 0.3333333 0.5773503 0.0118482), wk = 0.0028653 k( 325) = ( 0.3333333 0.5773503 0.0236964), wk = 0.0028653 k( 326) = ( 0.3333333 0.5773503 0.0355446), wk = 0.0028653 k( 327) = ( 0.3333333 0.5773503 0.0473928), wk = 0.0028653 k( 328) = ( 0.3333333 0.5773503 0.0592410), wk = 0.0028653 k( 329) = ( 0.3333333 0.5773503 0.0710892), wk = 0.0028653 k( 330) = ( 0.3333333 0.5773503 0.0829374), wk = 0.0028653 k( 331) = ( 0.3333333 0.5773503 0.0947855), wk = 0.0028653 k( 332) = ( 0.3333333 0.5773503 0.1066337), wk = 0.0028653 k( 333) = ( 0.3333333 0.5773503 0.1184819), wk = 0.0028653 k( 334) = ( 0.3333333 0.5773503 0.1303301), wk = 0.0028653 k( 335) = ( 0.3333333 0.5773503 0.1421783), wk = 0.0028653 k( 336) = ( 0.3333333 0.5773503 0.1540265), wk = 0.0028653 k( 337) = ( 0.3333333 0.5773503 0.1658747), wk = 0.0028653 k( 338) = ( 0.3333333 0.5773503 0.1777229), wk = 0.0028653 k( 339) = ( 0.3333333 0.5773503 0.1895711), wk = 0.0028653 k( 340) = ( 0.3333333 0.5773503 0.2014193), wk = 0.0028653 k( 341) = ( 0.3333333 0.5773503 0.2132675), wk = 0.0028653 k( 342) = ( 0.3333333 0.5773503 0.2251157), wk = 0.0028653 k( 343) = ( 0.3333333 0.5773503 0.2369639), wk = 0.0028653 k( 344) = ( 0.3333333 0.5773503 0.2488121), wk = 0.0028653 k( 345) = ( 0.3333333 0.5773503 0.2606603), wk = 0.0028653 k( 346) = ( 0.3333333 0.5773503 0.2725085), wk = 0.0028653 k( 347) = ( 0.3333333 0.5773503 0.2843567), wk = 0.0028653 k( 348) = ( 0.3333333 0.5773503 0.2962048), wk = 0.0028653 k( 349) = ( 0.3333333 0.5773503 0.3080530), wk = 0.0028653 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 2) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0028653 k( 3) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0028653 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0028653 k( 5) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0028653 k( 6) = ( 0.0520833 -0.0000000 0.0000000), wk = 0.0028653 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0028653 k( 8) = ( 0.0729167 0.0000000 0.0000000), wk = 0.0028653 k( 9) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0028653 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0028653 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0028653 k( 12) = ( 0.1145833 -0.0000000 -0.0000000), wk = 0.0028653 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0028653 k( 14) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0028653 k( 15) = ( 0.1458333 0.0000000 0.0000000), wk = 0.0028653 k( 16) = ( 0.1562500 -0.0000000 0.0000000), wk = 0.0028653 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0028653 k( 18) = ( 0.1770833 0.0000000 0.0000000), wk = 0.0028653 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0028653 k( 20) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0028653 k( 21) = ( 0.2083333 -0.0000000 0.0000000), wk = 0.0028653 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0028653 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0028653 k( 24) = ( 0.2395833 0.0000000 0.0000000), wk = 0.0028653 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0028653 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0028653 k( 27) = ( 0.2708333 0.0000000 0.0000000), wk = 0.0028653 k( 28) = ( 0.2812500 0.0000000 0.0000000), wk = 0.0028653 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0028653 k( 30) = ( 0.3020833 -0.0000000 0.0000000), wk = 0.0028653 k( 31) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0028653 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0028653 k( 33) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0028653 k( 34) = ( 0.3437500 0.0000000 0.0000000), wk = 0.0028653 k( 35) = ( 0.3541667 0.0000000 0.0000000), wk = 0.0028653 k( 36) = ( 0.3645833 -0.0000000 0.0000000), wk = 0.0028653 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0028653 k( 38) = ( 0.3854167 0.0000000 0.0000000), wk = 0.0028653 k( 39) = ( 0.3958333 -0.0000000 0.0000000), wk = 0.0028653 k( 40) = ( 0.4062500 -0.0000000 0.0000000), wk = 0.0028653 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0028653 k( 42) = ( 0.4270833 0.0000000 0.0000000), wk = 0.0028653 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0028653 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0028653 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0028653 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0028653 k( 47) = ( 0.4791667 -0.0000000 0.0000000), wk = 0.0028653 k( 48) = ( 0.4895833 -0.0000000 0.0000000), wk = 0.0028653 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028653 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028653 k( 51) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0028653 k( 52) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0028653 k( 53) = ( 0.4821429 0.0357143 -0.0000000), wk = 0.0028653 k( 54) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0028653 k( 55) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0028653 k( 56) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0028653 k( 57) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0028653 k( 58) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0028653 k( 59) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0028653 k( 60) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0028653 k( 61) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0028653 k( 62) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0028653 k( 63) = ( 0.4226190 0.1547619 0.0000000), wk = 0.0028653 k( 64) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0028653 k( 65) = ( 0.4107143 0.1785714 0.0000000), wk = 0.0028653 k( 66) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0028653 k( 67) = ( 0.3988095 0.2023810 -0.0000000), wk = 0.0028653 k( 68) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0028653 k( 69) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0028653 k( 70) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0028653 k( 71) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0028653 k( 72) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0028653 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0028653 k( 74) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0028653 k( 75) = ( 0.3511905 0.2976190 -0.0000000), wk = 0.0028653 k( 76) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0028653 k( 77) = ( 0.3392857 0.3214286 0.0000000), wk = 0.0028653 k( 78) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028653 k( 79) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028653 k( 80) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0028653 k( 81) = ( 0.3212121 0.3212121 0.0000000), wk = 0.0028653 k( 82) = ( 0.3151515 0.3151515 -0.0000000), wk = 0.0028653 k( 83) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0028653 k( 84) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0028653 k( 85) = ( 0.2969697 0.2969697 -0.0000000), wk = 0.0028653 k( 86) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0028653 k( 87) = ( 0.2848485 0.2848485 0.0000000), wk = 0.0028653 k( 88) = ( 0.2787879 0.2787879 0.0000000), wk = 0.0028653 k( 89) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0028653 k( 90) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0028653 k( 91) = ( 0.2606061 0.2606061 -0.0000000), wk = 0.0028653 k( 92) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0028653 k( 93) = ( 0.2484849 0.2484849 0.0000000), wk = 0.0028653 k( 94) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0028653 k( 95) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0028653 k( 96) = ( 0.2303030 0.2303030 0.0000000), wk = 0.0028653 k( 97) = ( 0.2242424 0.2242424 0.0000000), wk = 0.0028653 k( 98) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0028653 k( 99) = ( 0.2121212 0.2121212 -0.0000000), wk = 0.0028653 k( 100) = ( 0.2060606 0.2060606 0.0000000), wk = 0.0028653 k( 101) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0028653 k( 102) = ( 0.1939394 0.1939394 -0.0000000), wk = 0.0028653 k( 103) = ( 0.1878788 0.1878788 -0.0000000), wk = 0.0028653 k( 104) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0028653 k( 105) = ( 0.1757576 0.1757576 0.0000000), wk = 0.0028653 k( 106) = ( 0.1696970 0.1696970 0.0000000), wk = 0.0028653 k( 107) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0028653 k( 108) = ( 0.1575758 0.1575758 -0.0000000), wk = 0.0028653 k( 109) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0028653 k( 110) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0028653 k( 111) = ( 0.1393939 0.1393939 0.0000000), wk = 0.0028653 k( 112) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0028653 k( 113) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0028653 k( 114) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0028653 k( 115) = ( 0.1151515 0.1151515 0.0000000), wk = 0.0028653 k( 116) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0028653 k( 117) = ( 0.1030303 0.1030303 0.0000000), wk = 0.0028653 k( 118) = ( 0.0969697 0.0969697 0.0000000), wk = 0.0028653 k( 119) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0028653 k( 120) = ( 0.0848485 0.0848485 0.0000000), wk = 0.0028653 k( 121) = ( 0.0787879 0.0787879 -0.0000000), wk = 0.0028653 k( 122) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0028653 k( 123) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0028653 k( 124) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0028653 k( 125) = ( 0.0545455 0.0545454 0.0000000), wk = 0.0028653 k( 126) = ( 0.0484849 0.0484849 0.0000000), wk = 0.0028653 k( 127) = ( 0.0424242 0.0424242 0.0000000), wk = 0.0028653 k( 128) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0028653 k( 129) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0028653 k( 130) = ( 0.0242424 0.0242424 0.0000000), wk = 0.0028653 k( 131) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0028653 k( 132) = ( 0.0121212 0.0121212 0.0000000), wk = 0.0028653 k( 133) = ( 0.0060606 0.0060606 0.0000000), wk = 0.0028653 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 136) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0028653 k( 137) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0028653 k( 138) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0028653 k( 139) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0028653 k( 140) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0028653 k( 141) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0028653 k( 142) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0028653 k( 143) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0028653 k( 144) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0028653 k( 145) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0028653 k( 146) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0028653 k( 147) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0028653 k( 148) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028653 k( 149) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0028653 k( 150) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0028653 k( 151) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0028653 k( 152) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0028653 k( 153) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0028653 k( 154) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0028653 k( 155) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0028653 k( 156) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0028653 k( 157) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0028653 k( 158) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0028653 k( 159) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0028653 k( 160) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0028653 k( 161) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028653 k( 162) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028653 k( 163) = ( 0.0104167 0.0000000 0.5000000), wk = 0.0028653 k( 164) = ( 0.0208333 -0.0000000 0.5000000), wk = 0.0028653 k( 165) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0028653 k( 166) = ( 0.0416667 0.0000000 0.5000000), wk = 0.0028653 k( 167) = ( 0.0520833 -0.0000000 0.5000000), wk = 0.0028653 k( 168) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0028653 k( 169) = ( 0.0729167 0.0000000 0.5000000), wk = 0.0028653 k( 170) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0028653 k( 171) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0028653 k( 172) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0028653 k( 173) = ( 0.1145833 -0.0000000 0.5000000), wk = 0.0028653 k( 174) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0028653 k( 175) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0028653 k( 176) = ( 0.1458333 0.0000000 0.5000000), wk = 0.0028653 k( 177) = ( 0.1562500 -0.0000000 0.5000000), wk = 0.0028653 k( 178) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0028653 k( 179) = ( 0.1770833 0.0000000 0.5000000), wk = 0.0028653 k( 180) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0028653 k( 181) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0028653 k( 182) = ( 0.2083333 -0.0000000 0.5000000), wk = 0.0028653 k( 183) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0028653 k( 184) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0028653 k( 185) = ( 0.2395833 0.0000000 0.5000000), wk = 0.0028653 k( 186) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0028653 k( 187) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0028653 k( 188) = ( 0.2708333 0.0000000 0.5000000), wk = 0.0028653 k( 189) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0028653 k( 190) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0028653 k( 191) = ( 0.3020833 -0.0000000 0.5000000), wk = 0.0028653 k( 192) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0028653 k( 193) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0028653 k( 194) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0028653 k( 195) = ( 0.3437500 0.0000000 0.5000000), wk = 0.0028653 k( 196) = ( 0.3541667 0.0000000 0.5000000), wk = 0.0028653 k( 197) = ( 0.3645833 -0.0000000 0.5000000), wk = 0.0028653 k( 198) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0028653 k( 199) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0028653 k( 200) = ( 0.3958333 -0.0000000 0.5000000), wk = 0.0028653 k( 201) = ( 0.4062500 -0.0000000 0.5000000), wk = 0.0028653 k( 202) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0028653 k( 203) = ( 0.4270833 0.0000000 0.5000000), wk = 0.0028653 k( 204) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0028653 k( 205) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0028653 k( 206) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0028653 k( 207) = ( 0.4687500 -0.0000000 0.5000000), wk = 0.0028653 k( 208) = ( 0.4791667 -0.0000000 0.5000000), wk = 0.0028653 k( 209) = ( 0.4895833 -0.0000000 0.5000000), wk = 0.0028653 k( 210) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028653 k( 211) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028653 k( 212) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0028653 k( 213) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0028653 k( 214) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0028653 k( 215) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0028653 k( 216) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0028653 k( 217) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0028653 k( 218) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0028653 k( 219) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0028653 k( 220) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0028653 k( 221) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0028653 k( 222) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0028653 k( 223) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0028653 k( 224) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0028653 k( 225) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028653 k( 226) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0028653 k( 227) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0028653 k( 228) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0028653 k( 229) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0028653 k( 230) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0028653 k( 231) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0028653 k( 232) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0028653 k( 233) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0028653 k( 234) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0028653 k( 235) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0028653 k( 236) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0028653 k( 237) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0028653 k( 238) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0028653 k( 239) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028653 k( 240) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028653 k( 241) = ( 0.3272727 0.3272727 0.5000000), wk = 0.0028653 k( 242) = ( 0.3212121 0.3212121 0.5000000), wk = 0.0028653 k( 243) = ( 0.3151515 0.3151515 0.5000000), wk = 0.0028653 k( 244) = ( 0.3090909 0.3090909 0.5000000), wk = 0.0028653 k( 245) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0028653 k( 246) = ( 0.2969697 0.2969697 0.5000000), wk = 0.0028653 k( 247) = ( 0.2909091 0.2909091 0.5000000), wk = 0.0028653 k( 248) = ( 0.2848485 0.2848485 0.5000000), wk = 0.0028653 k( 249) = ( 0.2787879 0.2787879 0.5000000), wk = 0.0028653 k( 250) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0028653 k( 251) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0028653 k( 252) = ( 0.2606061 0.2606061 0.5000000), wk = 0.0028653 k( 253) = ( 0.2545455 0.2545455 0.5000000), wk = 0.0028653 k( 254) = ( 0.2484849 0.2484849 0.5000000), wk = 0.0028653 k( 255) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0028653 k( 256) = ( 0.2363636 0.2363636 0.5000000), wk = 0.0028653 k( 257) = ( 0.2303030 0.2303030 0.5000000), wk = 0.0028653 k( 258) = ( 0.2242424 0.2242424 0.5000000), wk = 0.0028653 k( 259) = ( 0.2181818 0.2181818 0.5000000), wk = 0.0028653 k( 260) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0028653 k( 261) = ( 0.2060606 0.2060606 0.5000000), wk = 0.0028653 k( 262) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0028653 k( 263) = ( 0.1939394 0.1939394 0.5000000), wk = 0.0028653 k( 264) = ( 0.1878788 0.1878788 0.5000000), wk = 0.0028653 k( 265) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0028653 k( 266) = ( 0.1757576 0.1757576 0.5000000), wk = 0.0028653 k( 267) = ( 0.1696970 0.1696970 0.5000000), wk = 0.0028653 k( 268) = ( 0.1636364 0.1636364 0.5000000), wk = 0.0028653 k( 269) = ( 0.1575758 0.1575758 0.5000000), wk = 0.0028653 k( 270) = ( 0.1515151 0.1515151 0.5000000), wk = 0.0028653 k( 271) = ( 0.1454545 0.1454545 0.5000000), wk = 0.0028653 k( 272) = ( 0.1393939 0.1393939 0.5000000), wk = 0.0028653 k( 273) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0028653 k( 274) = ( 0.1272727 0.1272727 0.5000000), wk = 0.0028653 k( 275) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0028653 k( 276) = ( 0.1151515 0.1151515 0.5000000), wk = 0.0028653 k( 277) = ( 0.1090909 0.1090909 0.5000000), wk = 0.0028653 k( 278) = ( 0.1030303 0.1030303 0.5000000), wk = 0.0028653 k( 279) = ( 0.0969697 0.0969697 0.5000000), wk = 0.0028653 k( 280) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0028653 k( 281) = ( 0.0848485 0.0848485 0.5000000), wk = 0.0028653 k( 282) = ( 0.0787879 0.0787879 0.5000000), wk = 0.0028653 k( 283) = ( 0.0727273 0.0727273 0.5000000), wk = 0.0028653 k( 284) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0028653 k( 285) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0028653 k( 286) = ( 0.0545455 0.0545454 0.5000000), wk = 0.0028653 k( 287) = ( 0.0484849 0.0484849 0.5000000), wk = 0.0028653 k( 288) = ( 0.0424242 0.0424242 0.5000000), wk = 0.0028653 k( 289) = ( 0.0363636 0.0363636 0.5000000), wk = 0.0028653 k( 290) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0028653 k( 291) = ( 0.0242424 0.0242424 0.5000000), wk = 0.0028653 k( 292) = ( 0.0181818 0.0181818 0.5000000), wk = 0.0028653 k( 293) = ( 0.0121212 0.0121212 0.5000000), wk = 0.0028653 k( 294) = ( 0.0060606 0.0060606 0.5000000), wk = 0.0028653 k( 295) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028653 k( 296) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028653 k( 297) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0028653 k( 298) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0028653 k( 299) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0028653 k( 300) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0028653 k( 301) = ( 0.5000000 0.0000000 0.4038462), wk = 0.0028653 k( 302) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0028653 k( 303) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0028653 k( 304) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0028653 k( 305) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0028653 k( 306) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0028653 k( 307) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0028653 k( 308) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0028653 k( 309) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028653 k( 310) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0028653 k( 311) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0028653 k( 312) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0028653 k( 313) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0028653 k( 314) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0028653 k( 315) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0028653 k( 316) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0028653 k( 317) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0028653 k( 318) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0028653 k( 319) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0028653 k( 320) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0028653 k( 321) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0028653 k( 322) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028653 k( 323) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028653 k( 324) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0028653 k( 325) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0028653 k( 326) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0028653 k( 327) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0028653 k( 328) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0028653 k( 329) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0028653 k( 330) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0028653 k( 331) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0028653 k( 332) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0028653 k( 333) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0028653 k( 334) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0028653 k( 335) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0028653 k( 336) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028653 k( 337) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0028653 k( 338) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0028653 k( 339) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0028653 k( 340) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0028653 k( 341) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0028653 k( 342) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0028653 k( 343) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0028653 k( 344) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0028653 k( 345) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0028653 k( 346) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0028653 k( 347) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0028653 k( 348) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0028653 k( 349) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028653 Dense grid: 32367 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 25013 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 190, 44) NL pseudopotentials 0.22 Mb ( 95, 152) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 902) G-vector shells 0.00 Mb ( 418) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 190, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.20 Mb ( 152, 2, 44) The potential is recalculated from file : ./ZrxCuPx2.save/charge-density.dat Starting wfc are 70 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 5.1 secs Computing kpt #: 6 total cpu time spent up to now is 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 5.8 secs Computing kpt #: 8 total cpu time spent up to now is 6.3 secs Computing kpt #: 9 total cpu time spent up to now is 6.7 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.4 secs Computing kpt #: 12 total cpu time spent up to now is 7.8 secs Computing kpt #: 13 total cpu time spent up to now is 8.2 secs Computing kpt #: 14 total cpu time spent up to now is 8.5 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.2 secs Computing kpt #: 17 total cpu time spent up to now is 9.7 secs Computing kpt #: 18 total cpu time spent up to now is 10.2 secs Computing kpt #: 19 total cpu time spent up to now is 10.8 secs Computing kpt #: 20 total cpu time spent up to now is 11.4 secs Computing kpt #: 21 total cpu time spent up to now is 11.9 secs Computing kpt #: 22 total cpu time spent up to now is 12.3 secs Computing kpt #: 23 total cpu time spent up to now is 12.9 secs Computing kpt #: 24 total cpu time spent up to now is 13.3 secs Computing kpt #: 25 total cpu time spent up to now is 13.7 secs Computing kpt #: 26 total cpu time spent up to now is 14.0 secs Computing kpt #: 27 total cpu time spent up to now is 14.3 secs Computing kpt #: 28 total cpu time spent up to now is 14.7 secs Computing kpt #: 29 total cpu time spent up to now is 15.1 secs Computing kpt #: 30 total cpu time spent up to now is 15.5 secs Computing kpt #: 31 total cpu time spent up to now is 16.0 secs Computing kpt #: 32 total cpu time spent up to now is 16.4 secs Computing kpt #: 33 total cpu time spent up to now is 16.7 secs Computing kpt #: 34 total cpu time spent up to now is 17.1 secs Computing kpt #: 35 total cpu time spent up to now is 17.5 secs Computing kpt #: 36 total cpu time spent up to now is 17.8 secs Computing kpt #: 37 total cpu time spent up to now is 18.1 secs Computing kpt #: 38 total cpu time spent up to now is 18.5 secs Computing kpt #: 39 total cpu time spent up to now is 18.8 secs Computing kpt #: 40 total cpu time spent up to now is 19.1 secs Computing kpt #: 41 total cpu time spent up to now is 19.5 secs Computing kpt #: 42 total cpu time spent up to now is 19.8 secs Computing kpt #: 43 total cpu time spent up to now is 20.1 secs Computing kpt #: 44 total cpu time spent up to now is 20.4 secs Computing kpt #: 45 total cpu time spent up to now is 20.7 secs Computing kpt #: 46 total cpu time spent up to now is 21.1 secs Computing kpt #: 47 total cpu time spent up to now is 21.4 secs Computing kpt #: 48 total cpu time spent up to now is 21.7 secs Computing kpt #: 49 total cpu time spent up to now is 22.0 secs Computing kpt #: 50 total cpu time spent up to now is 22.3 secs Computing kpt #: 51 total cpu time spent up to now is 22.7 secs Computing kpt #: 52 total cpu time spent up to now is 23.0 secs Computing kpt #: 53 total cpu time spent up to now is 23.3 secs Computing kpt #: 54 total cpu time spent up to now is 23.7 secs Computing kpt #: 55 total cpu time spent up to now is 24.0 secs Computing kpt #: 56 total cpu time spent up to now is 24.3 secs Computing kpt #: 57 total cpu time spent up to now is 24.7 secs Computing kpt #: 58 total cpu time spent up to now is 25.0 secs Computing kpt #: 59 total cpu time spent up to now is 25.4 secs Computing kpt #: 60 total cpu time spent up to now is 25.8 secs Computing kpt #: 61 total cpu time spent up to now is 26.2 secs Computing kpt #: 62 total cpu time spent up to now is 26.6 secs Computing kpt #: 63 total cpu time spent up to now is 27.0 secs Computing kpt #: 64 total cpu time spent up to now is 27.4 secs Computing kpt #: 65 total cpu time spent up to now is 27.7 secs Computing kpt #: 66 total cpu time spent up to now is 28.1 secs Computing kpt #: 67 total cpu time spent up to now is 28.4 secs Computing kpt #: 68 total cpu time spent up to now is 28.8 secs Computing kpt #: 69 total cpu time spent up to now is 29.1 secs Computing kpt #: 70 total cpu time spent up to now is 29.5 secs Computing kpt #: 71 total cpu time spent up to now is 29.8 secs Computing kpt #: 72 total cpu time spent up to now is 30.2 secs Computing kpt #: 73 total cpu time spent up to now is 30.5 secs Computing kpt #: 74 total cpu time spent up to now is 30.9 secs Computing kpt #: 75 total cpu time spent up to now is 31.3 secs Computing kpt #: 76 total cpu time spent up to now is 31.6 secs Computing kpt #: 77 total cpu time spent up to now is 32.0 secs Computing kpt #: 78 total cpu time spent up to now is 32.3 secs Computing kpt #: 79 total cpu time spent up to now is 32.7 secs Computing kpt #: 80 total cpu time spent up to now is 33.0 secs Computing kpt #: 81 total cpu time spent up to now is 33.4 secs Computing kpt #: 82 total cpu time spent up to now is 33.8 secs Computing kpt #: 83 total cpu time spent up to now is 34.1 secs Computing kpt #: 84 total cpu time spent up to now is 34.5 secs Computing kpt #: 85 total cpu time spent up to now is 34.8 secs Computing kpt #: 86 total cpu time spent up to now is 35.1 secs Computing kpt #: 87 total cpu time spent up to now is 35.5 secs Computing kpt #: 88 total cpu time spent up to now is 35.8 secs Computing kpt #: 89 total cpu time spent up to now is 36.1 secs Computing kpt #: 90 total cpu time spent up to now is 36.4 secs Computing kpt #: 91 total cpu time spent up to now is 36.7 secs Computing kpt #: 92 total cpu time spent up to now is 37.1 secs Computing kpt #: 93 total cpu time spent up to now is 37.4 secs Computing kpt #: 94 total cpu time spent up to now is 37.7 secs Computing kpt #: 95 total cpu time spent up to now is 38.0 secs Computing kpt #: 96 total cpu time spent up to now is 38.3 secs Computing kpt #: 97 total cpu time spent up to now is 38.6 secs Computing kpt #: 98 total cpu time spent up to now is 38.9 secs Computing kpt #: 99 total cpu time spent up to now is 39.2 secs Computing kpt #: 100 total cpu time spent up to now is 39.4 secs Computing kpt #: 101 total cpu time spent up to now is 39.7 secs Computing kpt #: 102 total cpu time spent up to now is 40.0 secs Computing kpt #: 103 total cpu time spent up to now is 40.3 secs Computing kpt #: 104 total cpu time spent up to now is 40.6 secs Computing kpt #: 105 total cpu time spent up to now is 40.9 secs Computing kpt #: 106 total cpu time spent up to now is 41.2 secs Computing kpt #: 107 total cpu time spent up to now is 41.5 secs Computing kpt #: 108 total cpu time spent up to now is 41.8 secs Computing kpt #: 109 total cpu time spent up to now is 42.1 secs Computing kpt #: 110 total cpu time spent up to now is 42.4 secs Computing kpt #: 111 total cpu time spent up to now is 42.7 secs Computing kpt #: 112 total cpu time spent up to now is 43.0 secs Computing kpt #: 113 total cpu time spent up to now is 43.4 secs Computing kpt #: 114 total cpu time spent up to now is 43.7 secs Computing kpt #: 115 total cpu time spent up to now is 44.0 secs Computing kpt #: 116 total cpu time spent up to now is 44.3 secs Computing kpt #: 117 total cpu time spent up to now is 44.6 secs Computing kpt #: 118 total cpu time spent up to now is 45.0 secs Computing kpt #: 119 total cpu time spent up to now is 45.3 secs Computing kpt #: 120 total cpu time spent up to now is 45.6 secs Computing kpt #: 121 total cpu time spent up to now is 45.9 secs Computing kpt #: 122 total cpu time spent up to now is 46.3 secs Computing kpt #: 123 total cpu time spent up to now is 46.8 secs Computing kpt #: 124 total cpu time spent up to now is 47.3 secs Computing kpt #: 125 total cpu time spent up to now is 47.8 secs Computing kpt #: 126 total cpu time spent up to now is 48.3 secs Computing kpt #: 127 total cpu time spent up to now is 48.7 secs Computing kpt #: 128 total cpu time spent up to now is 49.2 secs Computing kpt #: 129 total cpu time spent up to now is 49.6 secs Computing kpt #: 130 total cpu time spent up to now is 50.1 secs Computing kpt #: 131 total cpu time spent up to now is 50.5 secs Computing kpt #: 132 total cpu time spent up to now is 51.1 secs Computing kpt #: 133 total cpu time spent up to now is 51.8 secs Computing kpt #: 134 total cpu time spent up to now is 52.1 secs Computing kpt #: 135 total cpu time spent up to now is 52.7 secs Computing kpt #: 136 total cpu time spent up to now is 53.2 secs Computing kpt #: 137 total cpu time spent up to now is 53.9 secs Computing kpt #: 138 total cpu time spent up to now is 54.6 secs Computing kpt #: 139 total cpu time spent up to now is 54.9 secs Computing kpt #: 140 total cpu time spent up to now is 55.4 secs Computing kpt #: 141 total cpu time spent up to now is 55.8 secs Computing kpt #: 142 total cpu time spent up to now is 56.1 secs Computing kpt #: 143 total cpu time spent up to now is 56.5 secs Computing kpt #: 144 total cpu time spent up to now is 56.8 secs Computing kpt #: 145 total cpu time spent up to now is 57.2 secs Computing kpt #: 146 total cpu time spent up to now is 57.5 secs Computing kpt #: 147 total cpu time spent up to now is 57.9 secs Computing kpt #: 148 total cpu time spent up to now is 58.3 secs Computing kpt #: 149 total cpu time spent up to now is 58.6 secs Computing kpt #: 150 total cpu time spent up to now is 59.0 secs Computing kpt #: 151 total cpu time spent up to now is 59.5 secs Computing kpt #: 152 total cpu time spent up to now is 59.9 secs Computing kpt #: 153 total cpu time spent up to now is 60.2 secs Computing kpt #: 154 total cpu time spent up to now is 60.6 secs Computing kpt #: 155 total cpu time spent up to now is 61.0 secs Computing kpt #: 156 total cpu time spent up to now is 61.3 secs Computing kpt #: 157 total cpu time spent up to now is 61.7 secs Computing kpt #: 158 total cpu time spent up to now is 62.0 secs Computing kpt #: 159 total cpu time spent up to now is 62.4 secs Computing kpt #: 160 total cpu time spent up to now is 62.7 secs Computing kpt #: 161 total cpu time spent up to now is 63.1 secs Computing kpt #: 162 total cpu time spent up to now is 63.4 secs Computing kpt #: 163 total cpu time spent up to now is 63.8 secs Computing kpt #: 164 total cpu time spent up to now is 64.1 secs Computing kpt #: 165 total cpu time spent up to now is 64.4 secs Computing kpt #: 166 total cpu time spent up to now is 64.8 secs Computing kpt #: 167 total cpu time spent up to now is 65.1 secs Computing kpt #: 168 total cpu time spent up to now is 65.5 secs Computing kpt #: 169 total cpu time spent up to now is 65.8 secs Computing kpt #: 170 total cpu time spent up to now is 66.2 secs Computing kpt #: 171 total cpu time spent up to now is 66.5 secs Computing kpt #: 172 total cpu time spent up to now is 66.8 secs Computing kpt #: 173 total cpu time spent up to now is 67.2 secs Computing kpt #: 174 total cpu time spent up to now is 67.5 secs Computing kpt #: 175 total cpu time spent up to now is 67.8 secs Computing kpt #: 176 total cpu time spent up to now is 68.1 secs Computing kpt #: 177 total cpu time spent up to now is 68.5 secs Computing kpt #: 178 total cpu time spent up to now is 68.8 secs Computing kpt #: 179 total cpu time spent up to now is 69.1 secs Computing kpt #: 180 total cpu time spent up to now is 69.4 secs Computing kpt #: 181 total cpu time spent up to now is 69.7 secs Computing kpt #: 182 total cpu time spent up to now is 70.1 secs Computing kpt #: 183 total cpu time spent up to now is 70.4 secs Computing kpt #: 184 total cpu time spent up to now is 70.7 secs Computing kpt #: 185 total cpu time spent up to now is 71.1 secs Computing kpt #: 186 total cpu time spent up to now is 71.4 secs Computing kpt #: 187 total cpu time spent up to now is 71.8 secs Computing kpt #: 188 total cpu time spent up to now is 72.2 secs Computing kpt #: 189 total cpu time spent up to now is 72.5 secs Computing kpt #: 190 total cpu time spent up to now is 72.9 secs Computing kpt #: 191 total cpu time spent up to now is 73.4 secs Computing kpt #: 192 total cpu time spent up to now is 73.8 secs Computing kpt #: 193 total cpu time spent up to now is 74.1 secs Computing kpt #: 194 total cpu time spent up to now is 74.4 secs Computing kpt #: 195 total cpu time spent up to now is 74.8 secs Computing kpt #: 196 total cpu time spent up to now is 75.1 secs Computing kpt #: 197 total cpu time spent up to now is 75.4 secs Computing kpt #: 198 total cpu time spent up to now is 75.8 secs Computing kpt #: 199 total cpu time spent up to now is 76.1 secs Computing kpt #: 200 total cpu time spent up to now is 76.4 secs Computing kpt #: 201 total cpu time spent up to now is 76.8 secs Computing kpt #: 202 total cpu time spent up to now is 77.1 secs Computing kpt #: 203 total cpu time spent up to now is 77.5 secs Computing kpt #: 204 total cpu time spent up to now is 77.8 secs Computing kpt #: 205 total cpu time spent up to now is 78.2 secs Computing kpt #: 206 total cpu time spent up to now is 78.5 secs Computing kpt #: 207 total cpu time spent up to now is 78.9 secs Computing kpt #: 208 total cpu time spent up to now is 79.2 secs Computing kpt #: 209 total cpu time spent up to now is 79.6 secs Computing kpt #: 210 total cpu time spent up to now is 79.9 secs Computing kpt #: 211 total cpu time spent up to now is 80.2 secs Computing kpt #: 212 total cpu time spent up to now is 80.6 secs Computing kpt #: 213 total cpu time spent up to now is 80.9 secs Computing kpt #: 214 total cpu time spent up to now is 81.3 secs Computing kpt #: 215 total cpu time spent up to now is 81.6 secs Computing kpt #: 216 total cpu time spent up to now is 82.0 secs Computing kpt #: 217 total cpu time spent up to now is 82.3 secs Computing kpt #: 218 total cpu time spent up to now is 82.6 secs Computing kpt #: 219 total cpu time spent up to now is 82.9 secs Computing kpt #: 220 total cpu time spent up to now is 83.2 secs Computing kpt #: 221 total cpu time spent up to now is 83.5 secs Computing kpt #: 222 total cpu time spent up to now is 83.8 secs Computing kpt #: 223 total cpu time spent up to now is 84.1 secs Computing kpt #: 224 total cpu time spent up to now is 84.4 secs Computing kpt #: 225 total cpu time spent up to now is 84.7 secs Computing kpt #: 226 total cpu time spent up to now is 85.0 secs Computing kpt #: 227 total cpu time spent up to now is 85.3 secs Computing kpt #: 228 total cpu time spent up to now is 85.6 secs Computing kpt #: 229 total cpu time spent up to now is 85.9 secs Computing kpt #: 230 total cpu time spent up to now is 86.2 secs Computing kpt #: 231 total cpu time spent up to now is 86.5 secs Computing kpt #: 232 total cpu time spent up to now is 86.8 secs Computing kpt #: 233 total cpu time spent up to now is 87.1 secs Computing kpt #: 234 total cpu time spent up to now is 87.5 secs Computing kpt #: 235 total cpu time spent up to now is 87.8 secs Computing kpt #: 236 total cpu time spent up to now is 88.1 secs Computing kpt #: 237 total cpu time spent up to now is 88.5 secs Computing kpt #: 238 total cpu time spent up to now is 88.9 secs Computing kpt #: 239 total cpu time spent up to now is 89.3 secs Computing kpt #: 240 total cpu time spent up to now is 89.7 secs Computing kpt #: 241 total cpu time spent up to now is 90.1 secs Computing kpt #: 242 total cpu time spent up to now is 90.4 secs Computing kpt #: 243 total cpu time spent up to now is 90.8 secs Computing kpt #: 244 total cpu time spent up to now is 91.1 secs Computing kpt #: 245 total cpu time spent up to now is 91.4 secs Computing kpt #: 246 total cpu time spent up to now is 91.8 secs Computing kpt #: 247 total cpu time spent up to now is 92.1 secs Computing kpt #: 248 total cpu time spent up to now is 92.4 secs Computing kpt #: 249 total cpu time spent up to now is 92.7 secs Computing kpt #: 250 total cpu time spent up to now is 93.0 secs Computing kpt #: 251 total cpu time spent up to now is 93.3 secs Computing kpt #: 252 total cpu time spent up to now is 93.7 secs Computing kpt #: 253 total cpu time spent up to now is 94.0 secs Computing kpt #: 254 total cpu time spent up to now is 94.3 secs Computing kpt #: 255 total cpu time spent up to now is 94.6 secs Computing kpt #: 256 total cpu time spent up to now is 95.0 secs Computing kpt #: 257 total cpu time spent up to now is 95.3 secs Computing kpt #: 258 total cpu time spent up to now is 95.6 secs Computing kpt #: 259 total cpu time spent up to now is 96.0 secs Computing kpt #: 260 total cpu time spent up to now is 96.3 secs Computing kpt #: 261 total cpu time spent up to now is 96.6 secs Computing kpt #: 262 total cpu time spent up to now is 97.0 secs Computing kpt #: 263 total cpu time spent up to now is 97.3 secs Computing kpt #: 264 total cpu time spent up to now is 97.7 secs Computing kpt #: 265 total cpu time spent up to now is 98.1 secs Computing kpt #: 266 total cpu time spent up to now is 98.5 secs Computing kpt #: 267 total cpu time spent up to now is 98.8 secs Computing kpt #: 268 total cpu time spent up to now is 99.3 secs Computing kpt #: 269 total cpu time spent up to now is 99.8 secs Computing kpt #: 270 total cpu time spent up to now is 100.3 secs Computing kpt #: 271 total cpu time spent up to now is 100.7 secs Computing kpt #: 272 total cpu time spent up to now is 101.1 secs Computing kpt #: 273 total cpu time spent up to now is 101.6 secs Computing kpt #: 274 total cpu time spent up to now is 101.9 secs Computing kpt #: 275 total cpu time spent up to now is 102.4 secs Computing kpt #: 276 total cpu time spent up to now is 102.8 secs Computing kpt #: 277 total cpu time spent up to now is 103.2 secs Computing kpt #: 278 total cpu time spent up to now is 103.5 secs Computing kpt #: 279 total cpu time spent up to now is 103.8 secs Computing kpt #: 280 total cpu time spent up to now is 104.2 secs Computing kpt #: 281 total cpu time spent up to now is 104.5 secs Computing kpt #: 282 total cpu time spent up to now is 104.9 secs Computing kpt #: 283 total cpu time spent up to now is 105.2 secs Computing kpt #: 284 total cpu time spent up to now is 105.6 secs Computing kpt #: 285 total cpu time spent up to now is 105.9 secs Computing kpt #: 286 total cpu time spent up to now is 106.3 secs Computing kpt #: 287 total cpu time spent up to now is 106.6 secs Computing kpt #: 288 total cpu time spent up to now is 107.0 secs Computing kpt #: 289 total cpu time spent up to now is 107.3 secs Computing kpt #: 290 total cpu time spent up to now is 107.6 secs Computing kpt #: 291 total cpu time spent up to now is 108.0 secs Computing kpt #: 292 total cpu time spent up to now is 108.3 secs Computing kpt #: 293 total cpu time spent up to now is 108.7 secs Computing kpt #: 294 total cpu time spent up to now is 109.0 secs Computing kpt #: 295 total cpu time spent up to now is 109.4 secs Computing kpt #: 296 total cpu time spent up to now is 109.7 secs Computing kpt #: 297 total cpu time spent up to now is 110.0 secs Computing kpt #: 298 total cpu time spent up to now is 110.4 secs Computing kpt #: 299 total cpu time spent up to now is 110.7 secs Computing kpt #: 300 total cpu time spent up to now is 111.0 secs Computing kpt #: 301 total cpu time spent up to now is 111.4 secs Computing kpt #: 302 total cpu time spent up to now is 111.8 secs Computing kpt #: 303 total cpu time spent up to now is 112.2 secs Computing kpt #: 304 total cpu time spent up to now is 112.6 secs Computing kpt #: 305 total cpu time spent up to now is 113.0 secs Computing kpt #: 306 total cpu time spent up to now is 113.4 secs Computing kpt #: 307 total cpu time spent up to now is 113.8 secs Computing kpt #: 308 total cpu time spent up to now is 114.3 secs Computing kpt #: 309 total cpu time spent up to now is 114.7 secs Computing kpt #: 310 total cpu time spent up to now is 115.2 secs Computing kpt #: 311 total cpu time spent up to now is 115.6 secs Computing kpt #: 312 total cpu time spent up to now is 115.9 secs Computing kpt #: 313 total cpu time spent up to now is 116.3 secs Computing kpt #: 314 total cpu time spent up to now is 116.6 secs Computing kpt #: 315 total cpu time spent up to now is 116.9 secs Computing kpt #: 316 total cpu time spent up to now is 117.3 secs Computing kpt #: 317 total cpu time spent up to now is 117.6 secs Computing kpt #: 318 total cpu time spent up to now is 118.0 secs Computing kpt #: 319 total cpu time spent up to now is 118.3 secs Computing kpt #: 320 total cpu time spent up to now is 118.7 secs Computing kpt #: 321 total cpu time spent up to now is 119.0 secs Computing kpt #: 322 total cpu time spent up to now is 119.3 secs Computing kpt #: 323 total cpu time spent up to now is 119.7 secs Computing kpt #: 324 total cpu time spent up to now is 120.0 secs Computing kpt #: 325 total cpu time spent up to now is 120.4 secs Computing kpt #: 326 total cpu time spent up to now is 120.8 secs Computing kpt #: 327 total cpu time spent up to now is 121.2 secs Computing kpt #: 328 total cpu time spent up to now is 121.5 secs Computing kpt #: 329 total cpu time spent up to now is 121.9 secs Computing kpt #: 330 total cpu time spent up to now is 122.3 secs Computing kpt #: 331 total cpu time spent up to now is 122.6 secs Computing kpt #: 332 total cpu time spent up to now is 123.0 secs Computing kpt #: 333 total cpu time spent up to now is 123.4 secs Computing kpt #: 334 total cpu time spent up to now is 123.7 secs Computing kpt #: 335 total cpu time spent up to now is 124.1 secs Computing kpt #: 336 total cpu time spent up to now is 124.5 secs Computing kpt #: 337 total cpu time spent up to now is 124.9 secs Computing kpt #: 338 total cpu time spent up to now is 125.2 secs Computing kpt #: 339 total cpu time spent up to now is 125.6 secs Computing kpt #: 340 total cpu time spent up to now is 126.0 secs Computing kpt #: 341 total cpu time spent up to now is 126.4 secs Computing kpt #: 342 total cpu time spent up to now is 126.8 secs Computing kpt #: 343 total cpu time spent up to now is 127.2 secs Computing kpt #: 344 total cpu time spent up to now is 127.6 secs Computing kpt #: 345 total cpu time spent up to now is 128.0 secs Computing kpt #: 346 total cpu time spent up to now is 128.4 secs Computing kpt #: 347 total cpu time spent up to now is 128.8 secs Computing kpt #: 348 total cpu time spent up to now is 129.3 secs Computing kpt #: 349 total cpu time spent up to now is 129.7 secs ethr = 2.78E-08, avg # of iterations = 20.4 total cpu time spent up to now is 129.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3093 PWs) bands (ev): -2.4497 -2.4497 -0.5957 -0.5957 3.8838 3.8838 5.6598 5.6598 5.7217 5.7217 5.7590 5.7590 5.7930 5.7930 6.1146 6.1146 6.5713 6.5713 6.6861 6.6861 7.3103 7.3103 7.4553 7.4553 7.4704 7.4704 8.7511 8.7511 8.8440 8.8440 10.7174 10.7174 10.9566 10.9566 10.9854 10.9854 11.2368 11.2368 11.5177 11.5177 11.5399 11.5399 13.2043 13.2043 k = 0.0104 0.0060-0.0000 ( 3103 PWs) bands (ev): -2.4485 -2.4485 -0.5954 -0.5954 3.8852 3.8852 5.6593 5.6593 5.7198 5.7198 5.7602 5.7602 5.7929 5.7929 6.1142 6.1142 6.5715 6.5715 6.6862 6.6862 7.3093 7.3093 7.4554 7.4554 7.4702 7.4702 8.7490 8.7490 8.8421 8.8421 10.7167 10.7167 10.9449 10.9449 10.9726 10.9726 11.2390 11.2390 11.5266 11.5266 11.5485 11.5485 13.1508 13.1508 k = 0.0208 0.0120-0.0000 ( 3100 PWs) bands (ev): -2.4448 -2.4448 -0.5944 -0.5944 3.8895 3.8895 5.6578 5.6578 5.7150 5.7150 5.7634 5.7634 5.7929 5.7929 6.1131 6.1131 6.5718 6.5718 6.6864 6.6864 7.3067 7.3067 7.4555 7.4555 7.4698 7.4698 8.7426 8.7426 8.8370 8.8370 10.7137 10.7137 10.9121 10.9121 10.9378 10.9378 11.2449 11.2449 11.5472 11.5472 11.5759 11.5759 13.0724 13.0724 k = 0.0312 0.0180-0.0000 ( 3106 PWs) bands (ev): -2.4388 -2.4388 -0.5927 -0.5927 3.8965 3.8965 5.6551 5.6551 5.7082 5.7082 5.7673 5.7673 5.7933 5.7933 6.1113 6.1113 6.5724 6.5724 6.6866 6.6866 7.3024 7.3024 7.4556 7.4556 7.4693 7.4693 8.7305 8.7305 8.8302 8.8302 10.7042 10.7042 10.8641 10.8641 10.8903 10.8903 11.2530 11.2530 11.5715 11.5715 11.6208 11.6208 12.9987 12.9987 k = 0.0417 0.0241-0.0000 ( 3108 PWs) bands (ev): -2.4304 -2.4304 -0.5905 -0.5905 3.9063 3.9063 5.6510 5.6510 5.7005 5.7005 5.7702 5.7702 5.7948 5.7948 6.1088 6.1088 6.5732 6.5732 6.6870 6.6870 7.2966 7.2966 7.4554 7.4554 7.4687 7.4687 8.7115 8.7115 8.8235 8.8235 10.6764 10.6764 10.8117 10.8117 10.8413 10.8413 11.2613 11.2613 11.5969 11.5969 11.6764 11.6764 12.9325 12.9325 k = 0.0521 0.0301-0.0000 ( 3108 PWs) bands (ev): -2.4195 -2.4195 -0.5875 -0.5875 3.9189 3.9189 5.6451 5.6451 5.6926 5.6926 5.7705 5.7705 5.7989 5.7989 6.1057 6.1057 6.5742 6.5742 6.6874 6.6874 7.2894 7.2894 7.4547 7.4547 7.4681 7.4681 8.6849 8.6849 8.8182 8.8182 10.6165 10.6165 10.7574 10.7574 10.8102 10.8102 11.2676 11.2676 11.6217 11.6217 11.7378 11.7378 12.8762 12.8762 k = 0.0625 0.0361-0.0000 ( 3108 PWs) bands (ev): -2.4063 -2.4063 -0.5840 -0.5840 3.9342 3.9342 5.6368 5.6368 5.6851 5.6851 5.7676 5.7676 5.8058 5.8058 6.1019 6.1019 6.5754 6.5754 6.6880 6.6880 7.2810 7.2810 7.4533 7.4533 7.4678 7.4678 8.6514 8.6514 8.8145 8.8145 10.5299 10.5299 10.6962 10.6962 10.8019 10.8019 11.2692 11.2692 11.6451 11.6451 11.8016 11.8016 12.8321 12.8321 k = 0.0729 0.0421-0.0000 ( 3118 PWs) bands (ev): -2.3908 -2.3908 -0.5798 -0.5798 3.9521 3.9521 5.6261 5.6261 5.6784 5.6784 5.7621 5.7621 5.8147 5.8147 6.0976 6.0976 6.5767 6.5767 6.6887 6.6887 7.2714 7.2714 7.4512 7.4512 7.4675 7.4675 8.6119 8.6119 8.8119 8.8119 10.4291 10.4291 10.6317 10.6317 10.8043 10.8043 11.2634 11.2634 11.6668 11.6668 11.8654 11.8654 12.8022 12.8022 k = 0.0833 0.0481-0.0000 ( 3122 PWs) bands (ev): -2.3729 -2.3729 -0.5751 -0.5751 3.9727 3.9727 5.6130 5.6130 5.6723 5.6723 5.7547 5.7547 5.8251 5.8251 6.0928 6.0928 6.5781 6.5781 6.6895 6.6895 7.2609 7.2609 7.4483 7.4483 7.4672 7.4672 8.5678 8.5678 8.8103 8.8103 10.3203 10.3203 10.5658 10.5658 10.8115 10.8115 11.2476 11.2476 11.6870 11.6870 11.9272 11.9272 12.7885 12.7885 k = 0.0938 0.0541-0.0000 ( 3126 PWs) bands (ev): -2.3527 -2.3527 -0.5698 -0.5698 3.9958 3.9958 5.5980 5.5980 5.6662 5.6662 5.7458 5.7458 5.8368 5.8368 6.0875 6.0875 6.5796 6.5796 6.6904 6.6904 7.2496 7.2496 7.4447 7.4447 7.4668 7.4668 8.5199 8.5199 8.8092 8.8092 10.2070 10.2070 10.4997 10.4997 10.8211 10.8211 11.2202 11.2202 11.7064 11.7064 11.9852 11.9852 12.7918 12.7918 k = 0.1042 0.0601-0.0000 ( 3124 PWs) bands (ev): -2.3302 -2.3302 -0.5640 -0.5640 4.0214 4.0214 5.5816 5.5816 5.6589 5.6589 5.7362 5.7362 5.8495 5.8495 6.0818 6.0818 6.5812 6.5812 6.6915 6.6915 7.2377 7.2377 7.4406 7.4406 7.4661 7.4661 8.4694 8.4694 8.8083 8.8083 10.0912 10.0912 10.4338 10.4338 10.8314 10.8314 11.1806 11.1806 11.7257 11.7257 12.0376 12.0376 12.8121 12.8121 k = 0.1146 0.0662-0.0000 ( 3126 PWs) bands (ev): -2.3055 -2.3055 -0.5577 -0.5577 4.0493 4.0493 5.5640 5.5640 5.6493 5.6493 5.7268 5.7268 5.8631 5.8631 6.0757 6.0757 6.5828 6.5828 6.6927 6.6927 7.2253 7.2253 7.4359 7.4359 7.4651 7.4651 8.4168 8.4168 8.8075 8.8075 9.9742 9.9742 10.3684 10.3684 10.8408 10.8408 11.1303 11.1303 11.7457 11.7457 12.0828 12.0828 12.8484 12.8484 k = 0.1250 0.0722-0.0000 ( 3128 PWs) bands (ev): -2.2785 -2.2785 -0.5509 -0.5509 4.0795 4.0795 5.5455 5.5455 5.6360 5.6360 5.7188 5.7188 5.8775 5.8775 6.0694 6.0694 6.5844 6.5844 6.6940 6.6940 7.2124 7.2124 7.4307 7.4307 7.4636 7.4636 8.3630 8.3630 8.8067 8.8067 9.8572 9.8572 10.3037 10.3037 10.8458 10.8458 11.0733 11.0733 11.7666 11.7666 12.1194 12.1194 12.8989 12.8989 k = 0.1354 0.0782-0.0000 ( 3130 PWs) bands (ev): -2.2494 -2.2494 -0.5437 -0.5437 4.1119 4.1119 5.5265 5.5265 5.6182 5.6182 5.7130 5.7130 5.8927 5.8927 6.0628 6.0628 6.5860 6.5860 6.6955 6.6955 7.1991 7.1991 7.4251 7.4251 7.4615 7.4615 8.3085 8.3085 8.8056 8.8056 9.7411 9.7411 10.2398 10.2398 10.8383 10.8383 11.0193 11.0193 11.7888 11.7888 12.1469 12.1469 12.9615 12.9615 k = 0.1458 0.0842-0.0000 ( 3130 PWs) bands (ev): -2.2182 -2.2182 -0.5361 -0.5361 4.1462 4.1462 5.5071 5.5071 5.5955 5.5955 5.7093 5.7093 5.9085 5.9085 6.0561 6.0561 6.5875 6.5875 6.6972 6.6972 7.1857 7.1857 7.4191 7.4191 7.4588 7.4588 8.2539 8.2539 8.8043 8.8043 9.6266 9.6266 10.1769 10.1769 10.8030 10.8030 10.9851 10.9851 11.8125 11.8125 12.1655 12.1655 13.0339 13.0339 k = 0.1562 0.0902-0.0000 ( 3132 PWs) bands (ev): -2.1849 -2.1849 -0.5282 -0.5282 4.1823 4.1823 5.4875 5.4875 5.5683 5.5683 5.7075 5.7075 5.9248 5.9248 6.0494 6.0494 6.5890 6.5890 6.6991 6.6991 7.1721 7.1721 7.4126 7.4126 7.4554 7.4554 8.1995 8.1995 8.8026 8.8026 9.5144 9.5144 10.1150 10.1150 10.7354 10.7354 10.9767 10.9767 11.8378 11.8378 12.1761 12.1761 13.1140 13.1140 k = 0.1667 0.0962-0.0000 ( 3136 PWs) bands (ev): -2.1497 -2.1497 -0.5199 -0.5199 4.2200 4.2200 5.4677 5.4677 5.5371 5.5371 5.7071 5.7071 5.9412 5.9412 6.0432 6.0432 6.5903 6.5903 6.7011 6.7011 7.1586 7.1586 7.4058 7.4058 7.4513 7.4513 8.1458 8.1458 8.8004 8.8004 9.4049 9.4049 10.0540 10.0540 10.6483 10.6483 10.9825 10.9825 11.8649 11.8649 12.1803 12.1803 13.1986 13.1986 k = 0.1771 0.1022-0.0000 ( 3142 PWs) bands (ev): -2.1124 -2.1124 -0.5115 -0.5115 4.2592 4.2592 5.4474 5.4474 5.5027 5.5027 5.7077 5.7077 5.9572 5.9572 6.0378 6.0378 6.5916 6.5916 6.7033 6.7033 7.1451 7.1451 7.3986 7.3986 7.4464 7.4464 8.0931 8.0931 8.7977 8.7977 9.2985 9.2985 9.9940 9.9940 10.5511 10.5511 10.9943 10.9943 11.8937 11.8937 12.1799 12.1799 13.2756 13.2756 k = 0.1875 0.1083-0.0000 ( 3150 PWs) bands (ev): -2.0733 -2.0733 -0.5028 -0.5028 4.2994 4.2994 5.4253 5.4253 5.4670 5.4670 5.7091 5.7091 5.9716 5.9716 6.0346 6.0346 6.5927 6.5927 6.7056 6.7056 7.1319 7.1319 7.3911 7.3911 7.4408 7.4408 8.0418 8.0418 8.7943 8.7943 9.1957 9.1957 9.9351 9.9351 10.4483 10.4483 11.0085 11.0085 11.9244 11.9244 12.1768 12.1768 13.3426 13.3426 k = 0.1979 0.1143-0.0000 ( 3146 PWs) bands (ev): -2.0324 -2.0324 -0.4941 -0.4941 4.3405 4.3405 5.3965 5.3965 5.4352 5.4352 5.7112 5.7112 5.9819 5.9819 6.0363 6.0363 6.5937 6.5937 6.7081 6.7081 7.1189 7.1189 7.3833 7.3833 7.4344 7.4344 7.9921 7.9921 8.7902 8.7902 9.0968 9.0968 9.8771 9.8771 10.3422 10.3422 11.0237 11.0237 11.9571 11.9571 12.1724 12.1724 13.4113 13.4113 k = 0.2083 0.1203-0.0000 ( 3144 PWs) bands (ev): -1.9897 -1.9897 -0.4852 -0.4852 4.3821 4.3821 5.3564 5.3564 5.4124 5.4124 5.7137 5.7137 5.9856 5.9856 6.0451 6.0451 6.5946 6.5946 6.7108 6.7108 7.1064 7.1064 7.3754 7.3754 7.4271 7.4271 7.9443 7.9443 8.7853 8.7853 9.0020 9.0020 9.8202 9.8202 10.2341 10.2341 11.0391 11.0391 11.9917 11.9917 12.1682 12.1682 13.4825 13.4825 k = 0.2188 0.1263-0.0000 ( 3144 PWs) bands (ev): -1.9454 -1.9454 -0.4764 -0.4764 4.4238 4.4238 5.3083 5.3083 5.3958 5.3958 5.7167 5.7167 5.9838 5.9838 6.0599 6.0599 6.5954 6.5954 6.7136 6.7136 7.0943 7.0943 7.3671 7.3671 7.4190 7.4190 7.8985 7.8985 8.7796 8.7796 8.9114 8.9114 9.7642 9.7642 10.1252 10.1252 11.0544 11.0544 12.0281 12.0281 12.1652 12.1652 13.5554 13.5554 k = 0.2292 0.1323-0.0000 ( 3144 PWs) bands (ev): -1.8995 -1.8995 -0.4676 -0.4676 4.4651 4.4651 5.2553 5.2553 5.3827 5.3827 5.7200 5.7200 5.9795 5.9795 6.0781 6.0781 6.5960 6.5960 6.7163 6.7163 7.0828 7.0828 7.3587 7.3587 7.4101 7.4101 7.8549 7.8549 8.7726 8.7726 8.8254 8.8254 9.7093 9.7093 10.0161 10.0161 11.0691 11.0691 12.0662 12.0662 12.1647 12.1647 13.6292 13.6292 k = 0.2396 0.1383-0.0000 ( 3144 PWs) bands (ev): -1.8522 -1.8522 -0.4590 -0.4590 4.5056 4.5056 5.1986 5.1986 5.3727 5.3727 5.7236 5.7236 5.9743 5.9743 6.0979 6.0979 6.5965 6.5965 6.7191 6.7191 7.0721 7.0721 7.3499 7.3499 7.4004 7.4004 7.8136 7.8136 8.7418 8.7418 8.7667 8.7667 9.6554 9.6554 9.9075 9.9075 11.0833 11.0833 12.1047 12.1047 12.1680 12.1680 13.7032 13.7032 k = 0.2500 0.1443-0.0000 ( 3134 PWs) bands (ev): -1.8035 -1.8035 -0.4507 -0.4507 4.5446 4.5446 5.1388 5.1388 5.3657 5.3657 5.7274 5.7274 5.9690 5.9690 6.1186 6.1186 6.5969 6.5969 6.7219 6.7219 7.0621 7.0621 7.3410 7.3410 7.3902 7.3902 7.7748 7.7748 8.6651 8.6651 8.7571 8.7571 9.6027 9.6027 9.7999 9.7999 11.0967 11.0967 12.1395 12.1395 12.1801 12.1801 13.7768 13.7768 k = 0.2604 0.1504-0.0000 ( 3130 PWs) bands (ev): -1.7536 -1.7536 -0.4427 -0.4427 4.5817 4.5817 5.0762 5.0762 5.3621 5.3621 5.7315 5.7315 5.9641 5.9641 6.1398 6.1398 6.5972 6.5972 6.7245 6.7245 7.0531 7.0531 7.3315 7.3315 7.3795 7.3795 7.7385 7.7385 8.5920 8.5920 8.7471 8.7471 9.5513 9.5513 9.6940 9.6940 11.1093 11.1093 12.1612 12.1612 12.2101 12.2101 13.8494 13.8494 k = 0.2708 0.1564-0.0000 ( 3130 PWs) bands (ev): -1.7025 -1.7025 -0.4350 -0.4350 4.6162 4.6162 5.0113 5.0113 5.3619 5.3619 5.7358 5.7358 5.9598 5.9598 6.1613 6.1613 6.5975 6.5975 6.7270 6.7270 7.0451 7.0451 7.3214 7.3214 7.3688 7.3688 7.7048 7.7048 8.5231 8.5231 8.7358 8.7358 9.5009 9.5009 9.5903 9.5903 11.1210 11.1210 12.1755 12.1755 12.2526 12.2526 13.9207 13.9208 k = 0.2812 0.1624-0.0000 ( 3130 PWs) bands (ev): -1.6505 -1.6505 -0.4279 -0.4279 4.6476 4.6476 4.9445 4.9445 5.3655 5.3655 5.7402 5.7402 5.9565 5.9565 6.1829 6.1829 6.5977 6.5977 6.7293 6.7293 7.0381 7.0381 7.3102 7.3102 7.3586 7.3586 7.6735 7.6735 8.4582 8.4582 8.7232 8.7232 9.4507 9.4507 9.4904 9.4904 11.1319 11.1319 12.1903 12.1903 12.2995 12.2995 13.9903 13.9903 k = 0.2917 0.1684-0.0000 ( 3136 PWs) bands (ev): -1.5976 -1.5976 -0.4214 -0.4214 4.6754 4.6754 4.8762 4.8762 5.3728 5.3728 5.7447 5.7447 5.9545 5.9545 6.2043 6.2043 6.5979 6.5979 6.7313 6.7313 7.0323 7.0323 7.2977 7.2977 7.3492 7.3492 7.6446 7.6446 8.3973 8.3973 8.7090 8.7090 9.3825 9.3825 9.4130 9.4130 11.1420 11.1420 12.2075 12.2075 12.3488 12.3488 14.0576 14.0576 k = 0.3021 0.1744-0.0000 ( 3132 PWs) bands (ev): -1.5440 -1.5440 -0.4155 -0.4155 4.6992 4.6992 4.8070 4.8070 5.3836 5.3836 5.7495 5.7495 5.9541 5.9541 6.2255 6.2255 6.5982 6.5982 6.7331 6.7331 7.0277 7.0277 7.2839 7.2839 7.3414 7.3414 7.6181 7.6181 8.3401 8.3401 8.6933 8.6933 9.2895 9.2895 9.3655 9.3655 11.1512 11.1512 12.2275 12.2275 12.3998 12.3998 14.1211 14.1211 k = 0.3125 0.1804-0.0000 ( 3132 PWs) bands (ev): -1.4899 -1.4899 -0.4105 -0.4105 4.7165 4.7165 4.7399 4.7399 5.3976 5.3976 5.7544 5.7544 5.9554 5.9554 6.2463 6.2463 6.5985 6.5985 6.7347 6.7347 7.0242 7.0242 7.2688 7.2688 7.3351 7.3351 7.5938 7.5938 8.2863 8.2863 8.6758 8.6758 9.1971 9.1971 9.3229 9.3229 11.1597 11.1597 12.2503 12.2503 12.4520 12.4520 14.1623 14.1623 k = 0.3229 0.1864-0.0000 ( 3138 PWs) bands (ev): -1.4354 -1.4354 -0.4064 -0.4064 4.6650 4.6650 4.7377 4.7377 5.4140 5.4140 5.7594 5.7594 5.9590 5.9590 6.2665 6.2665 6.5989 6.5989 6.7361 6.7361 7.0218 7.0218 7.2528 7.2528 7.3304 7.3304 7.5715 7.5715 8.2357 8.2357 8.6565 8.6565 9.1079 9.1079 9.2832 9.2832 11.1673 11.1673 12.2756 12.2756 12.5051 12.5051 14.1577 14.1577 k = 0.3333 0.1925-0.0000 ( 3142 PWs) bands (ev): -1.3806 -1.3806 -0.4033 -0.4033 4.5956 4.5956 4.7503 4.7503 5.4320 5.4320 5.7645 5.7645 5.9650 5.9650 6.2859 6.2859 6.5993 6.5993 6.7374 6.7374 7.0203 7.0203 7.2363 7.2363 7.3272 7.3272 7.5512 7.5512 8.1881 8.1881 8.6354 8.6354 9.0226 9.0226 9.2464 9.2464 11.1742 11.1742 12.3033 12.3033 12.5589 12.5589 14.1360 14.1360 k = 0.3438 0.1985-0.0000 ( 3138 PWs) bands (ev): -1.3259 -1.3259 -0.4013 -0.4013 4.5267 4.5267 4.7603 4.7603 5.4505 5.4505 5.7698 5.7698 5.9737 5.9737 6.3046 6.3046 6.6000 6.6000 6.7387 6.7387 7.0195 7.0195 7.2200 7.2200 7.3255 7.3255 7.5327 7.5327 8.1431 8.1431 8.6124 8.6124 8.9413 8.9413 9.2125 9.2125 11.1804 11.1804 12.3330 12.3330 12.6129 12.6129 14.1019 14.1019 k = 0.3542 0.2045-0.0000 ( 3142 PWs) bands (ev): -1.2714 -1.2714 -0.4006 -0.4006 4.4590 4.4590 4.7678 4.7678 5.4687 5.4687 5.7752 5.7752 5.9853 5.9853 6.3222 6.3222 6.6007 6.6007 6.7399 6.7399 7.0189 7.0189 7.2045 7.2045 7.3253 7.3253 7.5158 7.5158 8.1004 8.1004 8.5877 8.5877 8.8645 8.8645 9.1817 9.1817 11.1859 11.1859 12.3643 12.3643 12.6668 12.6668 14.0580 14.0580 k = 0.3646 0.2105-0.0000 ( 3138 PWs) bands (ev): -1.2172 -1.2172 -0.4012 -0.4012 4.3931 4.3931 4.7733 4.7733 5.4857 5.4857 5.7805 5.7805 5.9998 5.9998 6.3387 6.3387 6.6017 6.6017 6.7413 6.7413 7.0182 7.0182 7.1905 7.1905 7.3266 7.3266 7.5007 7.5007 8.0596 8.0596 8.5614 8.5614 8.7925 8.7925 9.1539 9.1539 11.1907 11.1907 12.3968 12.3968 12.7201 12.7201 14.0069 14.0069 k = 0.3750 0.2165-0.0000 ( 3138 PWs) bands (ev): -1.1637 -1.1637 -0.4034 -0.4034 4.3296 4.3296 4.7773 4.7773 5.5010 5.5010 5.7857 5.7857 6.0171 6.0171 6.3540 6.3540 6.6028 6.6028 6.7429 6.7429 7.0167 7.0167 7.1786 7.1786 7.3291 7.3291 7.4872 7.4872 8.0205 8.0205 8.5338 8.5338 8.7254 8.7254 9.1292 9.1292 11.1949 11.1949 12.4301 12.4301 12.7725 12.7725 13.9512 13.9512 k = 0.3854 0.2225-0.0000 ( 3130 PWs) bands (ev): -1.1110 -1.1110 -0.4070 -0.4070 4.2689 4.2689 4.7799 4.7799 5.5142 5.5142 5.7907 5.7907 6.0367 6.0367 6.3680 6.3680 6.6041 6.6041 6.7447 6.7447 7.0140 7.0140 7.1697 7.1697 7.3330 7.3330 7.4755 7.4755 7.9827 7.9827 8.5054 8.5054 8.6636 8.6636 9.1073 9.1073 11.1986 11.1986 12.4636 12.4636 12.8232 12.8232 13.8939 13.8939 k = 0.3958 0.2285-0.0000 ( 3134 PWs) bands (ev): -1.0594 -1.0594 -0.4124 -0.4124 4.2115 4.2115 4.7817 4.7817 5.5252 5.5252 5.7954 5.7954 6.0580 6.0580 6.3806 6.3806 6.6056 6.6056 6.7465 6.7465 7.0094 7.0094 7.1641 7.1641 7.3380 7.3380 7.4656 7.4656 7.9459 7.9459 8.4764 8.4764 8.6073 8.6073 9.0881 9.0881 11.2017 11.2017 12.4968 12.4968 12.8716 12.8716 13.8373 13.8373 k = 0.4062 0.2345-0.0000 ( 3134 PWs) bands (ev): -1.0092 -1.0092 -0.4195 -0.4195 4.1579 4.1579 4.7828 4.7828 5.5341 5.5341 5.7998 5.7998 6.0803 6.0803 6.3919 6.3919 6.6071 6.6071 6.7485 6.7485 7.0033 7.0033 7.1620 7.1620 7.3439 7.3439 7.4577 7.4577 7.9101 7.9101 8.4474 8.4474 8.5567 8.5567 9.0716 9.0716 11.2044 11.2044 12.5292 12.5292 12.9169 12.9169 13.7838 13.7838 k = 0.4167 0.2406-0.0000 ( 3142 PWs) bands (ev): -0.9606 -0.9606 -0.4284 -0.4284 4.1086 4.1086 4.7835 4.7835 5.5411 5.5411 5.8037 5.8037 6.1028 6.1028 6.4018 6.4018 6.6088 6.6088 6.7505 6.7505 6.9957 6.9957 7.1629 7.1629 7.3505 7.3505 7.4520 7.4520 7.8749 7.8749 8.4190 8.4190 8.5118 8.5118 9.0573 9.0573 11.2066 11.2066 12.5602 12.5602 12.9583 12.9583 13.7354 13.7354 k = 0.4271 0.2466-0.0000 ( 3138 PWs) bands (ev): -0.9139 -0.9139 -0.4392 -0.4392 4.0639 4.0639 4.7838 4.7838 5.5466 5.5466 5.8072 5.8072 6.1247 6.1247 6.4105 6.4105 6.6106 6.6106 6.7523 6.7523 6.9876 6.9876 7.1661 7.1661 7.3576 7.3576 7.4490 7.4490 7.8406 7.8406 8.3918 8.3918 8.4728 8.4728 9.0453 9.0453 11.2084 11.2084 12.5892 12.5892 12.9947 12.9947 13.6935 13.6935 k = 0.4375 0.2526-0.0000 ( 3136 PWs) bands (ev): -0.8696 -0.8696 -0.4516 -0.4516 4.0243 4.0243 4.7840 4.7840 5.5507 5.5507 5.8103 5.8103 6.1451 6.1451 6.4179 6.4179 6.6123 6.6123 6.7539 6.7539 6.9794 6.9794 7.1709 7.1709 7.3646 7.3646 7.4487 7.4487 7.8073 7.8073 8.3665 8.3665 8.4393 8.4393 9.0352 9.0352 11.2099 11.2099 12.6158 12.6158 13.0253 13.0253 13.6593 13.6593 k = 0.4479 0.2586-0.0000 ( 3130 PWs) bands (ev): -0.8281 -0.8281 -0.4657 -0.4657 3.9902 3.9902 4.7840 4.7840 5.5537 5.5537 5.8130 5.8130 6.1635 6.1635 6.4241 6.4241 6.6140 6.6140 6.7551 6.7551 6.9718 6.9718 7.1763 7.1763 7.3712 7.3712 7.4513 7.4513 7.7754 7.7754 8.3438 8.3438 8.4114 8.4114 9.0270 9.0270 11.2110 11.2110 12.6392 12.6392 13.0497 13.0497 13.6334 13.6334 k = 0.4583 0.2646-0.0000 ( 3130 PWs) bands (ev): -0.7900 -0.7900 -0.4809 -0.4809 3.9617 3.9617 4.7839 4.7839 5.5558 5.5558 5.8151 5.8151 6.1792 6.1792 6.4291 6.4291 6.6155 6.6155 6.7559 6.7559 6.9653 6.9653 7.1817 7.1817 7.3770 7.3770 7.4566 7.4566 7.7457 7.7457 8.3243 8.3243 8.3888 8.3888 9.0204 9.0204 11.2119 11.2119 12.6592 12.6592 13.0677 13.0677 13.6154 13.6154 k = 0.4688 0.2706-0.0000 ( 3124 PWs) bands (ev): -0.7564 -0.7564 -0.4965 -0.4965 3.9393 3.9393 4.7839 4.7839 5.5573 5.5573 5.8168 5.8168 6.1919 6.1919 6.4330 6.4330 6.6169 6.6169 6.7564 6.7564 6.9601 6.9601 7.1863 7.1863 7.3818 7.3818 7.4637 7.4637 7.7193 7.7193 8.3086 8.3086 8.3714 8.3714 9.0155 9.0155 11.2125 11.2125 12.6752 12.6752 13.0800 13.0800 13.6042 13.6042 k = 0.4792 0.2766-0.0000 ( 3124 PWs) bands (ev): -0.7288 -0.7288 -0.5111 -0.5111 3.9232 3.9232 4.7838 4.7838 5.5583 5.5583 5.8180 5.8180 6.2012 6.2012 6.4358 6.4358 6.6179 6.6179 6.7565 6.7565 6.9564 6.9564 7.1899 7.1899 7.3854 7.3854 7.4714 7.4714 7.6977 7.6977 8.2970 8.2970 8.3590 8.3590 9.0120 9.0120 11.2130 11.2130 12.6868 12.6868 13.0875 13.0875 13.5981 13.5981 k = 0.4896 0.2827-0.0000 ( 3120 PWs) bands (ev): -0.7099 -0.7099 -0.5221 -0.5221 3.9134 3.9134 4.7838 4.7838 5.5589 5.5589 5.8188 5.8188 6.2069 6.2069 6.4374 6.4374 6.6185 6.6185 6.7566 6.7566 6.9541 6.9541 7.1921 7.1921 7.3876 7.3876 7.4774 7.4774 7.6833 7.6833 8.2899 8.2899 8.3517 8.3517 9.0099 9.0099 11.2132 11.2132 12.6940 12.6940 13.0915 13.0915 13.5953 13.5953 k = 0.5000 0.2887-0.0000 ( 3118 PWs) bands (ev): -0.7031 -0.7031 -0.5264 -0.5264 3.9102 3.9102 4.7838 4.7838 5.5590 5.5590 5.8190 5.8190 6.2088 6.2088 6.4380 6.4380 6.6188 6.6188 6.7566 6.7566 6.9534 6.9534 7.1929 7.1929 7.3883 7.3883 7.4798 7.4798 7.6781 7.6781 8.2876 8.2876 8.3492 8.3492 9.0092 9.0092 11.2133 11.2133 12.6963 12.6963 13.0927 13.0927 13.5946 13.5946 k = 0.5000 0.2887-0.0000 ( 3118 PWs) bands (ev): -0.7031 -0.7031 -0.5264 -0.5264 3.9102 3.9102 4.7838 4.7838 5.5590 5.5590 5.8190 5.8190 6.2088 6.2088 6.4380 6.4380 6.6188 6.6188 6.7566 6.7566 6.9534 6.9534 7.1929 7.1929 7.3883 7.3883 7.4798 7.4798 7.6781 7.6781 8.2876 8.2876 8.3492 8.3492 9.0092 9.0092 11.2133 11.2133 12.6963 12.6963 13.0927 13.0927 13.5946 13.5946 k = 0.4940 0.2990-0.0000 ( 3118 PWs) bands (ev): -0.7026 -0.7026 -0.5260 -0.5260 3.9114 3.9114 4.7832 4.7832 5.5588 5.5588 5.8190 5.8190 6.2085 6.2085 6.4375 6.4375 6.6180 6.6180 6.7573 6.7573 6.9528 6.9528 7.1926 7.1926 7.3875 7.3875 7.4790 7.4790 7.6792 7.6792 8.2850 8.2850 8.3459 8.3459 9.0127 9.0127 11.2186 11.2186 12.6950 12.6950 13.0910 13.0910 13.5946 13.5946 k = 0.4881 0.3093-0.0000 ( 3126 PWs) bands (ev): -0.7013 -0.7013 -0.5248 -0.5248 3.9153 3.9153 4.7813 4.7813 5.5581 5.5581 5.8190 5.8190 6.2077 6.2077 6.4358 6.4358 6.6157 6.6157 6.7591 6.7591 6.9510 6.9510 7.1919 7.1919 7.3850 7.3850 7.4768 7.4768 7.6823 7.6823 8.2776 8.2776 8.3362 8.3362 9.0231 9.0231 11.2341 11.2341 12.6912 12.6912 13.0862 13.0862 13.5946 13.5946 k = 0.4821 0.3196-0.0000 ( 3130 PWs) bands (ev): -0.6991 -0.6991 -0.5227 -0.5227 3.9216 3.9216 4.7783 4.7783 5.5570 5.5570 5.8190 5.8190 6.2064 6.2064 6.4330 6.4330 6.6122 6.6122 6.7616 6.7616 6.9483 6.9483 7.1906 7.1906 7.3809 7.3809 7.4731 7.4731 7.6874 7.6874 8.2659 8.2659 8.3208 8.3208 9.0395 9.0395 11.2594 11.2594 12.6848 12.6848 13.0781 13.0781 13.5947 13.5947 k = 0.4762 0.3299-0.0000 ( 3130 PWs) bands (ev): -0.6960 -0.6960 -0.5200 -0.5200 3.9305 3.9305 4.7741 4.7741 5.5553 5.5553 5.8191 5.8191 6.2047 6.2047 6.4287 6.4287 6.6080 6.6080 6.7643 6.7643 6.9448 6.9448 7.1890 7.1890 7.3755 7.3755 7.4681 7.4681 7.6941 7.6941 8.2508 8.2508 8.3009 8.3009 9.0610 9.0610 11.2935 11.2935 12.6761 12.6761 13.0670 13.0670 13.5948 13.5948 k = 0.4702 0.3402-0.0000 ( 3126 PWs) bands (ev): -0.6920 -0.6920 -0.5164 -0.5164 3.9419 3.9419 4.7688 4.7688 5.5530 5.5530 5.8192 5.8192 6.2024 6.2024 6.4227 6.4227 6.6034 6.6034 6.7661 6.7661 6.9410 6.9410 7.1868 7.1868 7.3690 7.3690 7.4619 7.4619 7.7021 7.7021 8.2334 8.2334 8.2777 8.2777 9.0864 9.0864 11.3351 11.3351 12.6653 12.6653 13.0530 13.0530 13.5948 13.5948 k = 0.4643 0.3505-0.0000 ( 3130 PWs) bands (ev): -0.6872 -0.6872 -0.5122 -0.5122 3.9558 3.9558 4.7624 4.7624 5.5499 5.5499 5.8193 5.8193 6.1997 6.1997 6.4147 6.4147 6.5988 6.5988 6.7663 6.7663 6.9375 6.9375 7.1843 7.1843 7.3615 7.3615 7.4547 7.4547 7.7109 7.7109 8.2149 8.2149 8.2523 8.2523 9.1147 9.1147 11.3831 11.3831 12.6527 12.6527 13.0364 13.0364 13.5946 13.5946 k = 0.4583 0.3608-0.0000 ( 3124 PWs) bands (ev): -0.6815 -0.6815 -0.5073 -0.5073 3.9721 3.9721 4.7550 4.7550 5.5460 5.5460 5.8193 5.8193 6.1965 6.1965 6.4044 6.4044 6.5946 6.5946 6.7637 6.7637 6.9351 6.9351 7.1813 7.1813 7.3533 7.3533 7.4467 7.4467 7.7202 7.7202 8.1965 8.1965 8.2257 8.2257 9.1448 9.1448 11.4358 11.4358 12.6388 12.6388 13.0174 13.0174 13.5941 13.5941 k = 0.4524 0.3712-0.0000 ( 3114 PWs) bands (ev): -0.6751 -0.6751 -0.5019 -0.5019 3.9907 3.9907 4.7467 4.7467 5.5409 5.5409 5.8195 5.8195 6.1929 6.1929 6.3913 6.3913 6.5909 6.5909 6.7579 6.7579 6.9346 6.9346 7.1781 7.1781 7.3447 7.3447 7.4384 7.4384 7.7295 7.7295 8.1789 8.1789 8.1992 8.1992 9.1759 9.1759 11.4917 11.4917 12.6238 12.6238 12.9965 12.9965 13.5932 13.5932 k = 0.4464 0.3815-0.0000 ( 3118 PWs) bands (ev): -0.6679 -0.6679 -0.4960 -0.4960 4.0117 4.0117 4.7375 4.7375 5.5345 5.5345 5.8196 5.8196 6.1888 6.1888 6.3752 6.3752 6.5877 6.5877 6.7485 6.7485 6.9363 6.9363 7.1745 7.1745 7.3358 7.3358 7.4300 7.4300 7.7384 7.7384 8.1619 8.1619 8.1746 8.1746 9.2072 9.2072 11.5495 11.5495 12.6084 12.6084 12.9741 12.9741 13.5917 13.5917 k = 0.4405 0.3918-0.0000 ( 3114 PWs) bands (ev): -0.6600 -0.6600 -0.4896 -0.4896 4.0350 4.0350 4.7276 4.7276 5.5265 5.5265 5.8197 5.8197 6.1844 6.1844 6.3557 6.3557 6.5851 6.5851 6.7360 6.7360 6.9403 6.9403 7.1707 7.1707 7.3267 7.3267 7.4220 7.4220 7.7463 7.7463 8.1420 8.1420 8.1568 8.1568 9.2380 9.2380 11.6075 11.6075 12.5931 12.5931 12.9509 12.9509 13.5889 13.5889 k = 0.4345 0.4021-0.0000 ( 3110 PWs) bands (ev): -0.6514 -0.6514 -0.4829 -0.4829 4.0604 4.0604 4.7171 4.7171 5.5166 5.5166 5.8197 5.8197 6.1796 6.1796 6.3331 6.3331 6.5827 6.5827 6.7217 6.7217 6.9464 6.9464 7.1667 7.1667 7.3178 7.3178 7.4148 7.4148 7.7529 7.7529 8.1198 8.1198 8.1459 8.1459 9.2678 9.2678 11.6644 11.6644 12.5786 12.5786 12.9276 12.9276 13.5841 13.5841 k = 0.4286 0.4124-0.0000 ( 3116 PWs) bands (ev): -0.6422 -0.6422 -0.4760 -0.4760 4.0880 4.0880 4.7060 4.7060 5.5041 5.5041 5.8197 5.8197 6.1744 6.1744 6.3073 6.3073 6.5804 6.5804 6.7065 6.7065 6.9541 6.9541 7.1626 7.1626 7.3089 7.3089 7.4088 7.4088 7.7573 7.7573 8.0991 8.0991 8.1391 8.1391 9.2960 9.2960 11.7188 11.7188 12.5654 12.5654 12.9049 12.9049 13.5740 13.5740 k = 0.4226 0.4227-0.0000 ( 3116 PWs) bands (ev): -0.6323 -0.6323 -0.4689 -0.4689 4.1175 4.1175 4.6946 4.6946 5.4889 5.4889 5.8197 5.8197 6.1688 6.1688 6.2790 6.2790 6.5777 6.5777 6.6922 6.6922 6.9629 6.9629 7.1585 7.1585 7.3003 7.3003 7.4041 7.4041 7.7592 7.7592 8.0812 8.0812 8.1354 8.1354 9.3223 9.3223 11.7693 11.7693 12.5543 12.5543 12.8837 12.8837 13.5496 13.5496 k = 0.4167 0.4330-0.0000 ( 3120 PWs) bands (ev): -0.6219 -0.6219 -0.4619 -0.4619 4.1488 4.1488 4.6830 4.6830 5.4703 5.4703 5.8196 5.8196 6.1628 6.1628 6.2491 6.2491 6.5741 6.5741 6.6797 6.6797 6.9724 6.9724 7.1544 7.1544 7.2920 7.2920 7.4011 7.4011 7.7578 7.7578 8.0669 8.0669 8.1343 8.1343 9.3464 9.3464 11.8148 11.8148 12.5459 12.5459 12.8651 12.8651 13.5106 13.5106 k = 0.4107 0.4433-0.0000 ( 3128 PWs) bands (ev): -0.6111 -0.6111 -0.4550 -0.4550 4.1819 4.1819 4.6712 4.6712 5.4480 5.4480 5.8194 5.8194 6.1563 6.1563 6.2187 6.2187 6.5694 6.5694 6.6698 6.6698 6.9824 6.9824 7.1503 7.1503 7.2839 7.2839 7.3998 7.3998 7.7530 7.7530 8.0566 8.0566 8.1354 8.1354 9.3680 9.3680 11.8541 11.8541 12.5406 12.5406 12.8500 12.8500 13.4689 13.4689 k = 0.4048 0.4536-0.0000 ( 3128 PWs) bands (ev): -0.5997 -0.5997 -0.4484 -0.4484 4.2165 4.2165 4.6595 4.6595 5.4216 5.4216 5.8192 5.8192 6.1490 6.1490 6.1896 6.1896 6.5636 6.5636 6.6629 6.6629 6.9926 6.9926 7.1463 7.1463 7.2761 7.2761 7.4003 7.4003 7.7447 7.7447 8.0503 8.0503 8.1383 8.1383 9.3869 9.3869 11.8866 11.8866 12.5391 12.5391 12.8391 12.8391 13.4290 13.4290 k = 0.3988 0.4639-0.0000 ( 3128 PWs) bands (ev): -0.5880 -0.5880 -0.4422 -0.4422 4.2524 4.2524 4.6479 4.6479 5.3908 5.3908 5.8190 5.8190 6.1392 6.1392 6.1643 6.1643 6.5569 6.5569 6.6587 6.6587 7.0028 7.0028 7.1424 7.1424 7.2685 7.2685 7.4027 7.4027 7.7331 7.7331 8.0476 8.0476 8.1424 8.1424 9.4032 9.4032 11.9116 11.9116 12.5418 12.5418 12.8330 12.8330 13.3917 13.3917 k = 0.3929 0.4743-0.0000 ( 3134 PWs) bands (ev): -0.5760 -0.5760 -0.4366 -0.4366 4.2894 4.2894 4.6367 4.6367 5.3559 5.3559 5.8186 5.8186 6.1238 6.1238 6.1472 6.1472 6.5497 6.5497 6.6567 6.6567 7.0129 7.0129 7.1386 7.1386 7.2612 7.2612 7.4070 7.4070 7.7188 7.7188 8.0481 8.0481 8.1473 8.1473 9.4167 9.4167 11.9292 11.9292 12.5489 12.5489 12.8317 12.8317 13.3574 13.3574 k = 0.3869 0.4846-0.0000 ( 3130 PWs) bands (ev): -0.5637 -0.5637 -0.4318 -0.4318 4.3271 4.3271 4.6260 4.6260 5.3172 5.3172 5.8183 5.8183 6.1047 6.1047 6.1371 6.1371 6.5424 6.5424 6.6562 6.6562 7.0227 7.0227 7.1350 7.1350 7.2543 7.2543 7.4130 7.4130 7.7024 7.7024 8.0511 8.0511 8.1526 8.1526 9.4276 9.4276 11.9400 11.9400 12.5606 12.5606 12.8350 12.8350 13.3260 13.3260 k = 0.3810 0.4949-0.0000 ( 3130 PWs) bands (ev): -0.5512 -0.5512 -0.4279 -0.4279 4.3652 4.3652 4.6160 4.6160 5.2755 5.2755 5.8180 5.8180 6.0873 6.0873 6.1290 6.1290 6.5355 6.5355 6.6568 6.6568 7.0322 7.0322 7.1313 7.1313 7.2477 7.2477 7.4208 7.4208 7.6844 7.6844 8.0559 8.0559 8.1578 8.1578 9.4360 9.4360 11.9448 11.9448 12.5769 12.5769 12.8420 12.8420 13.2976 13.2976 k = 0.3750 0.5052-0.0000 ( 3134 PWs) bands (ev): -0.5386 -0.5386 -0.4252 -0.4252 4.4030 4.4030 4.6067 4.6067 5.2320 5.2320 5.8178 5.8178 6.0730 6.0730 6.1216 6.1216 6.5290 6.5290 6.6581 6.6581 7.0414 7.0414 7.1276 7.1276 7.2416 7.2416 7.4301 7.4301 7.6655 7.6655 8.0619 8.0619 8.1624 8.1624 9.4422 9.4422 11.9448 11.9448 12.5978 12.5978 12.8515 12.8515 13.2720 13.2720 k = 0.3690 0.5155-0.0000 ( 3134 PWs) bands (ev): -0.5260 -0.5260 -0.4237 -0.4237 4.4399 4.4399 4.5984 4.5984 5.1880 5.1880 5.8176 5.8176 6.0622 6.0622 6.1144 6.1144 6.5233 6.5233 6.6596 6.6596 7.0503 7.0503 7.1238 7.1238 7.2360 7.2360 7.4409 7.4409 7.6459 7.6459 8.0687 8.0687 8.1662 8.1662 9.4465 9.4465 11.9416 11.9416 12.6228 12.6228 12.8620 12.8620 13.2495 13.2495 k = 0.3631 0.5258-0.0000 ( 3136 PWs) bands (ev): -0.5133 -0.5133 -0.4237 -0.4237 4.4750 4.4750 4.5911 4.5911 5.1453 5.1453 5.8175 5.8175 6.0547 6.0547 6.1073 6.1073 6.5184 6.5184 6.6612 6.6612 7.0588 7.0588 7.1199 7.1199 7.2311 7.2311 7.4530 7.4530 7.6261 7.6261 8.0759 8.0759 8.1690 8.1690 9.4491 9.4491 11.9365 11.9365 12.6514 12.6514 12.8717 12.8717 13.2303 13.2303 k = 0.3571 0.5361-0.0000 ( 3136 PWs) bands (ev): -0.5008 -0.5008 -0.4254 -0.4254 4.5070 4.5070 4.5852 4.5852 5.1056 5.1056 5.8174 5.8174 6.0501 6.0501 6.1004 6.1004 6.5143 6.5143 6.6628 6.6628 7.0668 7.0668 7.1158 7.1158 7.2268 7.2268 7.4664 7.4664 7.6064 7.6064 8.0830 8.0830 8.1705 8.1705 9.4505 9.4505 11.9307 11.9307 12.6828 12.6828 12.8788 12.8788 13.2148 13.2148 k = 0.3512 0.5464-0.0000 ( 3140 PWs) bands (ev): -0.4884 -0.4884 -0.4289 -0.4289 4.5342 4.5342 4.5808 4.5808 5.0713 5.0713 5.8175 5.8175 6.0482 6.0482 6.0938 6.0938 6.5111 6.5111 6.6641 6.6641 7.0745 7.0745 7.1114 7.1114 7.2234 7.2234 7.4809 7.4809 7.5868 7.5868 8.0896 8.0896 8.1707 8.1707 9.4510 9.4510 11.9254 11.9254 12.7154 12.7154 12.8816 12.8816 13.2035 13.2035 k = 0.3452 0.5567-0.0000 ( 3144 PWs) bands (ev): -0.4763 -0.4763 -0.4344 -0.4344 4.5541 4.5541 4.5787 4.5787 5.0448 5.0448 5.8176 5.8176 6.0483 6.0483 6.0878 6.0878 6.5087 6.5087 6.6651 6.6651 7.0816 7.0816 7.1066 7.1066 7.2209 7.2209 7.4964 7.4964 7.5677 7.5677 8.0953 8.0953 8.1699 8.1699 9.4509 9.4509 11.9212 11.9212 12.7470 12.7470 12.8788 12.8788 13.1970 13.1970 k = 0.3393 0.5670-0.0000 ( 3134 PWs) bands (ev): -0.4647 -0.4647 -0.4420 -0.4420 4.5640 4.5640 4.5799 4.5799 5.0281 5.0281 5.8176 5.8176 6.0496 6.0496 6.0832 6.0832 6.5074 6.5074 6.6658 6.6658 7.0881 7.0881 7.1016 7.1016 7.2194 7.2194 7.5125 7.5125 7.5494 7.5494 8.0994 8.0994 8.1688 8.1688 9.4506 9.4506 11.9186 11.9186 12.7732 12.7732 12.8716 12.8716 13.1955 13.1955 k = 0.3333 0.5774-0.0000 ( 3132 PWs) bands (ev): -0.4561 -0.4561 -0.4492 -0.4492 4.5661 4.5661 4.5814 4.5814 5.0225 5.0225 5.8177 5.8177 6.0505 6.0505 6.0812 6.0812 6.5069 6.5069 6.6660 6.6660 7.0922 7.0922 7.0981 7.0981 7.2189 7.2189 7.5255 7.5255 7.5356 7.5356 8.1010 8.1010 8.1681 8.1681 9.4504 9.4504 11.9178 11.9178 12.7847 12.7847 12.8667 12.8667 13.1963 13.1963 k = 0.3333 0.5774-0.0000 ( 3132 PWs) bands (ev): -0.4561 -0.4561 -0.4492 -0.4492 4.5661 4.5661 4.5814 4.5814 5.0225 5.0225 5.8177 5.8177 6.0505 6.0505 6.0812 6.0812 6.5069 6.5069 6.6660 6.6660 7.0922 7.0922 7.0981 7.0981 7.2189 7.2189 7.5255 7.5255 7.5356 7.5356 8.1010 8.1010 8.1681 8.1681 9.4504 9.4504 11.9178 11.9178 12.7847 12.7847 12.8667 12.8667 13.1963 13.1963 k = 0.3273 0.5669-0.0000 ( 3134 PWs) bands (ev): -0.4659 -0.4659 -0.4408 -0.4408 4.5640 4.5640 4.5803 4.5803 5.0278 5.0278 5.8176 5.8176 6.0491 6.0491 6.0837 6.0837 6.5074 6.5074 6.6658 6.6658 7.0880 7.0880 7.1017 7.1017 7.2194 7.2194 7.5122 7.5122 7.5497 7.5497 8.0991 8.0991 8.1691 8.1691 9.4507 9.4507 11.9185 11.9185 12.7723 12.7723 12.8724 12.8724 13.1943 13.1943 k = 0.3212 0.5564-0.0000 ( 3142 PWs) bands (ev): -0.4812 -0.4812 -0.4303 -0.4303 4.5553 4.5553 4.5807 4.5807 5.0424 5.0424 5.8174 5.8174 6.0453 6.0453 6.0908 6.0908 6.5088 6.5088 6.6651 6.6651 7.0813 7.0813 7.1067 7.1067 7.2209 7.2209 7.4957 7.4957 7.5686 7.5686 8.0933 8.0933 8.1725 8.1725 9.4517 9.4517 11.9201 11.9201 12.7435 12.7435 12.8825 12.8825 13.1906 13.1906 k = 0.3152 0.5459-0.0000 ( 3142 PWs) bands (ev): -0.4995 -0.4995 -0.4201 -0.4201 4.5409 4.5409 4.5845 4.5845 5.0633 5.0633 5.8170 5.8170 6.0401 6.0401 6.1013 6.1013 6.5113 6.5113 6.6641 6.6641 7.0737 7.0737 7.1112 7.1112 7.2235 7.2235 7.4800 7.4800 7.5884 7.5884 8.0843 8.0843 8.1782 8.1782 9.4536 9.4536 11.9213 11.9213 12.7088 12.7088 12.8900 12.8900 13.1876 13.1876 k = 0.3091 0.5354-0.0000 ( 3142 PWs) bands (ev): -0.5206 -0.5206 -0.4106 -0.4106 4.5242 4.5242 4.5910 4.5910 5.0882 5.0882 5.8164 5.8164 6.0344 6.0344 6.1142 6.1142 6.5147 6.5147 6.6628 6.6628 7.0655 7.0655 7.1151 7.1151 7.2269 7.2269 7.4653 7.4653 7.6089 7.6089 8.0729 8.0729 8.1859 8.1859 9.4568 9.4568 11.9208 11.9208 12.6742 12.6742 12.8933 12.8933 13.1855 13.1855 k = 0.3030 0.5249-0.0000 ( 3138 PWs) bands (ev): -0.5446 -0.5446 -0.4017 -0.4017 4.5075 4.5075 4.5996 4.5996 5.1147 5.1147 5.8154 5.8154 6.0287 6.0287 6.1289 6.1289 6.5189 6.5189 6.6615 6.6615 7.0567 7.0567 7.1183 7.1183 7.2310 7.2310 7.4518 7.4518 7.6302 7.6302 8.0603 8.0603 8.1953 8.1953 9.4612 9.4612 11.9165 11.9165 12.6436 12.6436 12.8928 12.8928 13.1836 13.1836 k = 0.2970 0.5144-0.0000 ( 3118 PWs) bands (ev): -0.5716 -0.5716 -0.3935 -0.3935 4.4925 4.4925 4.6103 4.6103 5.1413 5.1413 5.8142 5.8142 6.0232 6.0232 6.1449 6.1449 6.5238 6.5238 6.6605 6.6605 7.0473 7.0473 7.1209 7.1209 7.2358 7.2358 7.4396 7.4396 7.6522 7.6522 8.0474 8.0474 8.2063 8.2063 9.4672 9.4672 11.9067 11.9067 12.6198 12.6198 12.8896 12.8896 13.1813 13.1813 k = 0.2909 0.5039-0.0000 ( 3118 PWs) bands (ev): -0.6014 -0.6014 -0.3860 -0.3860 4.4800 4.4800 4.6230 4.6230 5.1668 5.1668 5.8126 5.8126 6.0180 6.0180 6.1617 6.1617 6.5289 6.5289 6.6603 6.6603 7.0374 7.0374 7.1227 7.1227 7.2410 7.2410 7.4289 7.4289 7.6749 7.6749 8.0351 8.0351 8.2187 8.2187 9.4747 9.4747 11.8898 11.8898 12.6045 12.6045 12.8844 12.8844 13.1781 13.1781 k = 0.2848 0.4934-0.0000 ( 3112 PWs) bands (ev): -0.6341 -0.6341 -0.3794 -0.3794 4.4707 4.4707 4.6377 4.6377 5.1902 5.1902 5.8106 5.8106 6.0133 6.0133 6.1786 6.1786 6.5338 6.5338 6.6616 6.6616 7.0269 7.0269 7.1239 7.1239 7.2464 7.2464 7.4200 7.4200 7.6984 7.6984 8.0242 8.0242 8.2328 8.2328 9.4838 9.4838 11.8652 11.8652 12.5981 12.5981 12.8778 12.8778 13.1738 13.1738 k = 0.2788 0.4829-0.0000 ( 3110 PWs) bands (ev): -0.6696 -0.6696 -0.3736 -0.3736 4.4650 4.4650 4.6543 4.6543 5.2109 5.2109 5.8083 5.8083 6.0091 6.0091 6.1952 6.1952 6.5378 6.5378 6.6652 6.6652 7.0159 7.0159 7.1245 7.1245 7.2520 7.2520 7.4128 7.4128 7.7227 7.7227 8.0154 8.0154 8.2485 8.2485 9.4947 9.4947 11.8331 11.8331 12.5997 12.5997 12.8704 12.8704 13.1681 13.1681 k = 0.2727 0.4724-0.0000 ( 3114 PWs) bands (ev): -0.7077 -0.7077 -0.3687 -0.3687 4.4630 4.4630 4.6728 4.6728 5.2284 5.2284 5.8056 5.8056 6.0054 6.0054 6.2105 6.2105 6.5403 6.5403 6.6720 6.6720 7.0046 7.0046 7.1248 7.1248 7.2576 7.2576 7.4077 7.4077 7.7480 7.7480 8.0094 8.0094 8.2662 8.2662 9.5073 9.5073 11.7945 11.7945 12.6075 12.6075 12.8622 12.8622 13.1609 13.1609 k = 0.2667 0.4619-0.0000 ( 3122 PWs) bands (ev): -0.7483 -0.7483 -0.3646 -0.3646 4.4649 4.4649 4.6931 4.6931 5.2423 5.2423 5.8027 5.8027 6.0023 6.0023 6.2239 6.2239 6.5407 6.5407 6.6824 6.6824 6.9929 6.9929 7.1250 7.1250 7.2630 7.2630 7.4048 7.4048 7.7743 7.7743 8.0067 8.0067 8.2858 8.2858 9.5217 9.5217 11.7509 11.7509 12.6191 12.6191 12.8536 12.8536 13.1520 13.1520 k = 0.2606 0.4514-0.0000 ( 3126 PWs) bands (ev): -0.7914 -0.7914 -0.3614 -0.3614 4.4706 4.4706 4.7151 4.7151 5.2525 5.2525 5.7995 5.7995 5.9999 5.9999 6.2346 6.2346 6.5394 6.5394 6.6966 6.6966 6.9810 6.9810 7.1255 7.1255 7.2682 7.2682 7.4042 7.4042 7.8018 7.8018 8.0078 8.0078 8.3076 8.3076 9.5379 9.5379 11.7037 11.7037 12.6321 12.6321 12.8446 12.8446 13.1412 13.1412 k = 0.2545 0.4409-0.0000 ( 3126 PWs) bands (ev): -0.8366 -0.8366 -0.3592 -0.3592 4.4799 4.4799 4.7388 4.7388 5.2588 5.2588 5.7962 5.7962 5.9980 5.9980 6.2420 6.2420 6.5368 6.5368 6.7138 6.7138 6.9691 6.9691 7.1267 7.1267 7.2731 7.2731 7.4060 7.4060 7.8306 7.8306 8.0130 8.0130 8.3318 8.3318 9.5559 9.5559 11.6543 11.6543 12.6444 12.6444 12.8352 12.8352 13.1282 13.1282 k = 0.2485 0.4304-0.0000 ( 3124 PWs) bands (ev): -0.8838 -0.8838 -0.3578 -0.3578 4.4926 4.4926 4.7640 4.7640 5.2613 5.2613 5.7929 5.7929 5.9966 5.9966 6.2454 6.2454 6.5338 6.5338 6.7332 6.7332 6.9573 6.9573 7.1291 7.1291 7.2779 7.2779 7.4102 7.4102 7.8608 7.8608 8.0225 8.0225 8.3583 8.3583 9.5759 9.5759 11.6036 11.6036 12.6544 12.6544 12.8254 12.8254 13.1126 13.1126 k = 0.2424 0.4199-0.0000 ( 3124 PWs) bands (ev): -0.9328 -0.9328 -0.3573 -0.3573 4.5084 4.5084 4.7906 4.7906 5.2598 5.2598 5.7895 5.7895 5.9958 5.9958 6.2446 6.2446 6.5310 6.5310 6.7535 6.7535 6.9458 6.9458 7.1331 7.1331 7.2825 7.2825 7.4166 7.4166 7.8927 7.8927 8.0365 8.0365 8.3874 8.3874 9.5977 9.5977 11.5528 11.5528 12.6610 12.6610 12.8151 12.8151 13.0940 13.0940 k = 0.2364 0.4094-0.0000 ( 3128 PWs) bands (ev): -0.9834 -0.9834 -0.3577 -0.3577 4.5270 4.5270 4.8185 4.8185 5.2546 5.2546 5.7863 5.7863 5.9954 5.9954 6.2395 6.2395 6.5291 6.5291 6.7736 6.7736 6.9349 6.9349 7.1392 7.1392 7.2870 7.2870 7.4252 7.4252 7.9262 7.9262 8.0549 8.0549 8.4191 8.4191 9.6214 9.6214 11.5025 11.5025 12.6636 12.6636 12.8041 12.8041 13.0719 13.0719 k = 0.2303 0.3989-0.0000 ( 3132 PWs) bands (ev): -1.0353 -1.0353 -0.3589 -0.3589 4.5479 4.5479 4.8475 4.8475 5.2460 5.2460 5.7834 5.7834 5.9954 5.9954 6.2304 6.2304 6.5283 6.5283 6.7923 6.7923 6.9251 6.9251 7.1474 7.1474 7.2916 7.2916 7.4358 7.4358 7.9614 7.9614 8.0780 8.0780 8.4535 8.4535 9.6471 9.6471 11.4533 11.4533 12.6622 12.6622 12.7923 12.7923 13.0459 13.0459 k = 0.2242 0.3884-0.0000 ( 3128 PWs) bands (ev): -1.0885 -1.0885 -0.3610 -0.3610 4.5706 4.5706 4.8776 4.8776 5.2342 5.2342 5.7808 5.7808 5.9958 5.9958 6.2178 6.2178 6.5289 6.5289 6.8084 6.8084 6.9170 6.9170 7.1581 7.1581 7.2965 7.2965 7.4484 7.4484 7.9982 7.9982 8.1056 8.1056 8.4905 8.4905 9.6749 9.6749 11.4057 11.4057 12.6568 12.6568 12.7797 12.7797 13.0157 13.0157 k = 0.2182 0.3779-0.0000 ( 3130 PWs) bands (ev): -1.1426 -1.1426 -0.3639 -0.3639 4.5944 4.5944 4.9084 4.9084 5.2196 5.2196 5.7786 5.7786 5.9964 5.9964 6.2023 6.2023 6.5305 6.5305 6.8202 6.8202 6.9120 6.9120 7.1709 7.1709 7.3015 7.3015 7.4627 7.4627 8.0366 8.0366 8.1378 8.1378 8.5302 8.5302 9.7047 9.7047 11.3602 11.3602 12.6480 12.6480 12.7661 12.7661 12.9814 12.9814 k = 0.2121 0.3674-0.0000 ( 3132 PWs) bands (ev): -1.1974 -1.1974 -0.3675 -0.3675 4.6185 4.6185 4.9400 4.9400 5.2031 5.2031 5.7769 5.7769 5.9973 5.9973 6.1847 6.1847 6.5331 6.5331 6.8264 6.8264 6.9113 6.9113 7.1855 7.1855 7.3069 7.3069 7.4788 7.4788 8.0764 8.0764 8.1745 8.1745 8.5727 8.5727 9.7367 9.7367 11.3170 11.3170 12.6361 12.6361 12.7517 12.7517 12.9430 12.9430 k = 0.2061 0.3569-0.0000 ( 3136 PWs) bands (ev): -1.2527 -1.2527 -0.3719 -0.3719 4.6420 4.6420 4.9721 4.9721 5.1855 5.1855 5.7758 5.7758 5.9984 5.9984 6.1656 6.1656 6.5364 6.5364 6.8266 6.8266 6.9156 6.9156 7.2014 7.2014 7.3127 7.3127 7.4967 7.4967 8.1175 8.1175 8.2156 8.2156 8.6178 8.6178 9.7709 9.7709 11.2766 11.2766 12.6218 12.6218 12.7366 12.7366 12.9008 12.9008 k = 0.2000 0.3464-0.0000 ( 3136 PWs) bands (ev): -1.3083 -1.3083 -0.3770 -0.3770 4.6635 4.6635 5.0045 5.0045 5.1681 5.1681 5.7753 5.7753 5.9996 5.9996 6.1456 6.1456 6.5403 6.5403 6.8221 6.8221 6.9236 6.9236 7.2182 7.2182 7.3189 7.3189 7.5163 7.5163 8.1599 8.1599 8.2608 8.2608 8.6655 8.6655 9.8074 9.8074 11.2390 11.2390 12.6054 12.6054 12.7207 12.7207 12.8552 12.8552 k = 0.1939 0.3359-0.0000 ( 3136 PWs) bands (ev): -1.3641 -1.3641 -0.3827 -0.3827 4.6814 4.6814 5.0371 5.0371 5.1526 5.1526 5.7754 5.7754 6.0010 6.0010 6.1252 6.1252 6.5445 6.5445 6.8149 6.8149 6.9339 6.9339 7.2352 7.2352 7.3256 7.3256 7.5377 7.5377 8.2034 8.2034 8.3096 8.3096 8.7158 8.7158 9.8463 9.8463 11.2045 11.2045 12.5875 12.5875 12.7040 12.7040 12.8068 12.8068 k = 0.1879 0.3254-0.0000 ( 3140 PWs) bands (ev): -1.4198 -1.4198 -0.3891 -0.3891 4.6938 4.6938 5.0694 5.0694 5.1409 5.1409 5.7761 5.7761 6.0023 6.0023 6.1048 6.1048 6.5488 6.5488 6.8063 6.8063 6.9453 6.9453 7.2521 7.2521 7.3327 7.3327 7.5609 7.5609 8.2481 8.2481 8.3617 8.3617 8.7686 8.7686 9.8877 9.8877 11.1733 11.1733 12.5688 12.5688 12.6865 12.6865 12.7564 12.7564 k = 0.1818 0.3149-0.0000 ( 3144 PWs) bands (ev): -1.4753 -1.4753 -0.3959 -0.3959 4.6987 4.6987 5.1010 5.1010 5.1358 5.1358 5.7775 5.7775 6.0037 6.0037 6.0847 6.0847 6.5533 6.5533 6.7970 6.7970 6.9575 6.9575 7.2683 7.2683 7.3404 7.3404 7.5860 7.5860 8.2937 8.2937 8.4167 8.4167 8.8239 8.8239 9.9316 9.9316 11.1454 11.1454 12.5498 12.5498 12.6675 12.6675 12.7051 12.7051 k = 0.1758 0.3044-0.0000 ( 3140 PWs) bands (ev): -1.5303 -1.5303 -0.4033 -0.4033 4.6949 4.6949 5.1267 5.1267 5.1435 5.1435 5.7794 5.7794 6.0049 6.0049 6.0652 6.0652 6.5576 6.5576 6.7875 6.7875 6.9701 6.9701 7.2836 7.2836 7.3486 7.3486 7.6130 7.6130 8.3401 8.3401 8.4744 8.4744 8.8815 8.8815 9.9781 9.9781 11.1208 11.1208 12.5311 12.5311 12.6404 12.6404 12.6601 12.6601 k = 0.1697 0.2939-0.0000 ( 3140 PWs) bands (ev): -1.5848 -1.5848 -0.4111 -0.4111 4.6818 4.6818 5.1407 5.1407 5.1703 5.1703 5.7818 5.7818 6.0057 6.0057 6.0466 6.0466 6.5619 6.5619 6.7782 6.7782 6.9831 6.9831 7.2979 7.2979 7.3573 7.3573 7.6421 7.6421 8.3865 8.3865 8.5347 8.5347 8.9413 8.9413 10.0273 10.0273 11.0994 11.0994 12.5131 12.5131 12.5920 12.5920 12.6352 12.6352 k = 0.1636 0.2834-0.0000 ( 3136 PWs) bands (ev): -1.6385 -1.6385 -0.4193 -0.4193 4.6603 4.6603 5.1575 5.1575 5.2009 5.2009 5.7847 5.7847 6.0049 6.0049 6.0304 6.0304 6.5660 6.5660 6.7691 6.7691 6.9963 6.9963 7.3110 7.3110 7.3664 7.3664 7.6733 7.6733 8.4325 8.4325 8.5977 8.5977 9.0034 9.0034 10.0792 10.0792 11.0811 11.0811 12.4960 12.4960 12.5393 12.5393 12.6145 12.6145 k = 0.1576 0.2729-0.0000 ( 3140 PWs) bands (ev): -1.6913 -1.6913 -0.4278 -0.4278 4.6317 4.6317 5.1795 5.1795 5.2316 5.2316 5.7879 5.7879 5.9983 5.9983 6.0206 6.0206 6.5698 6.5698 6.7604 6.7604 7.0098 7.0098 7.3229 7.3229 7.3758 7.3758 7.7065 7.7065 8.4773 8.4773 8.6637 8.6637 9.0675 9.0675 10.1339 10.1339 11.0655 11.0655 12.4731 12.4731 12.4943 12.4943 12.5937 12.5937 k = 0.1515 0.2624-0.0000 ( 3138 PWs) bands (ev): -1.7432 -1.7432 -0.4366 -0.4366 4.5979 4.5979 5.2056 5.2056 5.2618 5.2618 5.7914 5.7914 5.9846 5.9846 6.0187 6.0187 6.5734 6.5734 6.7521 6.7521 7.0236 7.0236 7.3338 7.3338 7.3853 7.3853 7.7418 7.7418 8.5201 8.5201 8.7330 8.7330 9.1337 9.1337 10.1914 10.1914 11.0522 11.0522 12.4259 12.4259 12.4768 12.4768 12.5724 12.5724 k = 0.1455 0.2519-0.0000 ( 3138 PWs) bands (ev): -1.7938 -1.7938 -0.4457 -0.4457 4.5602 4.5602 5.2346 5.2346 5.2912 5.2912 5.7950 5.7950 5.9689 5.9689 6.0197 6.0197 6.5766 6.5766 6.7444 6.7444 7.0375 7.0375 7.3439 7.3439 7.3947 7.3947 7.7793 7.7793 8.5604 8.5604 8.8059 8.8059 9.2017 9.2017 10.2515 10.2515 11.0409 11.0409 12.3738 12.3738 12.4682 12.4682 12.5508 12.5508 k = 0.1394 0.2414-0.0000 ( 3140 PWs) bands (ev): -1.8432 -1.8432 -0.4548 -0.4548 4.5199 4.5199 5.2653 5.2653 5.3199 5.3199 5.7985 5.7985 5.9530 5.9530 6.0216 6.0216 6.5794 6.5794 6.7373 6.7373 7.0517 7.0517 7.3533 7.3533 7.4037 7.4037 7.8189 7.8189 8.5977 8.5977 8.8824 8.8824 9.2716 9.2716 10.3143 10.3143 11.0309 11.0309 12.3221 12.3221 12.4633 12.4633 12.5297 12.5297 k = 0.1333 0.2309-0.0000 ( 3140 PWs) bands (ev): -1.8913 -1.8913 -0.4641 -0.4641 4.4779 4.4779 5.2970 5.2970 5.3476 5.3476 5.8020 5.8020 5.9375 5.9375 6.0241 6.0241 6.5818 6.5818 6.7307 6.7307 7.0660 7.0660 7.3621 7.3621 7.4123 7.4123 7.8606 7.8606 8.6315 8.6315 8.9628 8.9628 9.3433 9.3433 10.3797 10.3797 11.0218 11.0218 12.2716 12.2716 12.4592 12.4592 12.5119 12.5119 k = 0.1273 0.2204-0.0000 ( 3140 PWs) bands (ev): -1.9378 -1.9378 -0.4734 -0.4734 4.4351 4.4351 5.3290 5.3290 5.3745 5.3745 5.8052 5.8052 5.9225 5.9225 6.0271 6.0271 6.5838 6.5838 6.7248 6.7248 7.0805 7.0805 7.3706 7.3706 7.4204 7.4204 7.9042 7.9042 8.6618 8.6618 9.0470 9.0470 9.4166 9.4166 10.4473 10.4473 11.0128 11.0128 12.2225 12.2225 12.4487 12.4487 12.5048 12.5048 k = 0.1212 0.2099-0.0000 ( 3140 PWs) bands (ev): -1.9828 -1.9828 -0.4827 -0.4827 4.3920 4.3920 5.3609 5.3609 5.4003 5.4003 5.8080 5.8080 5.9081 5.9081 6.0305 6.0305 6.5854 6.5854 6.7194 6.7194 7.0950 7.0950 7.3786 7.3786 7.4278 7.4278 7.9498 7.9498 8.6884 8.6884 9.1350 9.1350 9.4914 9.4914 10.5170 10.5170 11.0035 11.0035 12.1751 12.1751 12.4279 12.4279 12.5125 12.5125 k = 0.1152 0.1994-0.0000 ( 3142 PWs) bands (ev): -2.0261 -2.0261 -0.4919 -0.4919 4.3492 4.3492 5.3922 5.3922 5.4252 5.4252 5.8103 5.8103 5.8943 5.8943 6.0343 6.0343 6.5865 6.5865 6.7146 6.7146 7.1097 7.1097 7.3863 7.3863 7.4346 7.4346 7.9972 7.9972 8.7115 8.7115 9.2265 9.2265 9.5678 9.5678 10.5884 10.5884 10.9935 10.9935 12.1293 12.1293 12.4009 12.4009 12.5310 12.5310 k = 0.1091 0.1890-0.0000 ( 3134 PWs) bands (ev): -2.0676 -2.0676 -0.5010 -0.5010 4.3069 4.3069 5.4226 5.4226 5.4491 5.4491 5.8121 5.8121 5.8812 5.8812 6.0385 6.0385 6.5872 6.5872 6.7104 6.7104 7.1244 7.1244 7.3937 7.3937 7.4407 7.4407 8.0463 8.0463 8.7313 8.7313 9.3215 9.3215 9.6457 9.6457 10.6611 10.6611 10.9824 10.9824 12.0853 12.0853 12.3703 12.3703 12.5572 12.5572 k = 0.1030 0.1785-0.0000 ( 3126 PWs) bands (ev): -2.1073 -2.1073 -0.5099 -0.5099 4.2657 4.2657 5.4518 5.4518 5.4721 5.4721 5.8132 5.8132 5.8688 5.8688 6.0432 6.0432 6.5875 6.5875 6.7067 6.7067 7.1391 7.1391 7.4008 7.4008 7.4461 7.4461 8.0968 8.0968 8.7480 8.7480 9.4195 9.4195 9.7248 9.7248 10.7344 10.7344 10.9701 10.9701 12.0430 12.0430 12.3370 12.3370 12.5900 12.5900 k = 0.0970 0.1680-0.0000 ( 3120 PWs) bands (ev): -2.1451 -2.1451 -0.5186 -0.5186 4.2257 4.2257 5.4795 5.4795 5.4942 5.4942 5.8137 5.8137 5.8572 5.8572 6.0482 6.0482 6.5874 6.5874 6.7036 6.7036 7.1537 7.1537 7.4076 7.4076 7.4508 7.4508 8.1486 8.1486 8.7619 8.7619 9.5204 9.5204 9.8053 9.8053 10.8075 10.8075 10.9568 10.9568 12.0025 12.0025 12.3011 12.3011 12.6284 12.6284 k = 0.0909 0.1575-0.0000 ( 3124 PWs) bands (ev): -2.1809 -2.1809 -0.5270 -0.5270 4.1872 4.1872 5.5050 5.5050 5.5160 5.5160 5.8134 5.8134 5.8463 5.8463 6.0535 6.0535 6.5869 6.5869 6.7008 6.7008 7.1682 7.1682 7.4140 7.4140 7.4548 7.4548 8.2014 8.2014 8.7732 8.7732 9.6238 9.6238 9.8868 9.8868 10.8787 10.8787 10.9432 10.9432 11.9636 11.9636 12.2626 12.2626 12.6716 12.6716 k = 0.0848 0.1470-0.0000 ( 3120 PWs) bands (ev): -2.2147 -2.2147 -0.5351 -0.5351 4.1504 4.1504 5.5276 5.5276 5.5381 5.5381 5.8124 5.8124 5.8364 5.8364 6.0591 6.0591 6.5861 6.5861 6.6984 6.6984 7.1825 7.1825 7.4201 7.4201 7.4582 7.4582 8.2549 8.2549 8.7823 8.7823 9.7291 9.7291 9.9695 9.9695 10.9207 10.9207 10.9559 10.9559 11.9262 11.9262 12.2214 12.2214 12.7186 12.7186 k = 0.0788 0.1365-0.0000 ( 3116 PWs) bands (ev): -2.2464 -2.2464 -0.5429 -0.5429 4.1155 4.1155 5.5473 5.5473 5.5603 5.5603 5.8106 5.8106 5.8274 5.8274 6.0648 6.0648 6.5851 6.5851 6.6963 6.6963 7.1966 7.1966 7.4259 7.4259 7.4609 7.4609 8.3088 8.3088 8.7895 8.7895 9.8361 9.8361 10.0530 10.0530 10.9076 10.9076 11.0196 11.0196 11.8902 11.8902 12.1774 12.1774 12.7683 12.7683 k = 0.0727 0.1260-0.0000 ( 3124 PWs) bands (ev): -2.2759 -2.2759 -0.5502 -0.5502 4.0826 4.0826 5.5649 5.5649 5.5817 5.5817 5.8078 5.8078 5.8198 5.8198 6.0706 6.0706 6.5839 6.5839 6.6945 6.6945 7.2103 7.2103 7.4313 7.4313 7.4631 7.4631 8.3626 8.3626 8.7951 8.7951 9.9440 9.9440 10.1373 10.1373 10.8914 10.8914 11.0811 11.0811 11.8556 11.8556 12.1304 12.1304 12.8189 12.8189 k = 0.0667 0.1155-0.0000 ( 3124 PWs) bands (ev): -2.3033 -2.3033 -0.5571 -0.5571 4.0519 4.0519 5.5809 5.5809 5.6017 5.6017 5.8040 5.8040 5.8137 5.8137 6.0764 6.0764 6.5825 6.5825 6.6930 6.6930 7.2236 7.2236 7.4363 7.4363 7.4647 7.4647 8.4159 8.4159 8.7995 8.7995 10.0521 10.0521 10.2221 10.2221 10.8752 10.8752 11.1363 11.1363 11.8220 11.8220 12.0805 12.0805 12.8651 12.8651 k = 0.0606 0.1050-0.0000 ( 3120 PWs) bands (ev): -2.3284 -2.3284 -0.5635 -0.5635 4.0235 4.0235 5.5955 5.5955 5.6202 5.6202 5.7993 5.7993 5.8090 5.8090 6.0821 6.0821 6.5811 6.5811 6.6917 6.6917 7.2365 7.2365 7.4408 7.4408 7.4659 7.4659 8.4680 8.4680 8.8029 8.8029 10.1597 10.1597 10.3072 10.3072 10.8595 10.8595 11.1832 11.1832 11.7894 11.7894 12.0276 12.0276 12.8548 12.8548 k = 0.0545 0.0945-0.0000 ( 3118 PWs) bands (ev): -2.3512 -2.3512 -0.5694 -0.5694 3.9975 3.9975 5.6086 5.6086 5.6371 5.6371 5.7943 5.7943 5.8051 5.8051 6.0876 6.0876 6.5796 6.5796 6.6905 6.6905 7.2487 7.2487 7.4448 7.4448 7.4666 7.4666 8.5184 8.5184 8.8057 8.8057 10.2656 10.2656 10.3923 10.3923 10.8449 10.8449 11.2202 11.2202 11.7574 11.7574 11.9720 11.9720 12.8247 12.8247 k = 0.0485 0.0840-0.0000 ( 3115 PWs) bands (ev): -2.3717 -2.3717 -0.5748 -0.5748 3.9741 3.9741 5.6203 5.6203 5.6524 5.6524 5.7897 5.7897 5.8017 5.8017 6.0927 6.0927 6.5781 6.5781 6.6896 6.6896 7.2602 7.2602 7.4483 7.4483 7.4671 7.4671 8.5662 8.5662 8.8081 8.8081 10.3684 10.3684 10.4771 10.4771 10.8323 10.8323 11.2466 11.2466 11.7260 11.7260 11.9141 11.9141 12.8114 12.8114 k = 0.0424 0.0735-0.0000 ( 3109 PWs) bands (ev): -2.3899 -2.3899 -0.5796 -0.5796 3.9532 3.9532 5.6304 5.6304 5.6662 5.6662 5.7853 5.7853 5.7986 5.7986 6.0975 6.0975 6.5767 6.5767 6.6887 6.6887 7.2709 7.2709 7.4512 7.4512 7.4674 7.4674 8.6104 8.6104 8.8107 8.8107 10.4660 10.4660 10.5610 10.5610 10.8228 10.8228 11.2624 11.2624 11.6948 11.6948 11.8544 11.8544 12.8168 12.8168 k = 0.0364 0.0630-0.0000 ( 3103 PWs) bands (ev): -2.4057 -2.4057 -0.5838 -0.5838 3.9349 3.9349 5.6389 5.6389 5.6785 5.6785 5.7812 5.7812 5.7962 5.7962 6.1018 6.1018 6.5754 6.5754 6.6881 6.6881 7.2805 7.2805 7.4533 7.4533 7.4677 7.4677 8.6501 8.6501 8.8137 8.8137 10.5549 10.5549 10.6434 10.6434 10.8186 10.8186 11.2687 11.2687 11.6637 11.6637 11.7936 11.7936 12.8401 12.8401 k = 0.0303 0.0525-0.0000 ( 3103 PWs) bands (ev): -2.4191 -2.4191 -0.5874 -0.5874 3.9194 3.9194 5.6458 5.6458 5.6896 5.6896 5.7769 5.7769 5.7945 5.7945 6.1056 6.1056 6.5742 6.5742 6.6875 6.6875 7.2891 7.2891 7.4547 7.4547 7.4681 7.4681 8.6839 8.6839 8.8178 8.8178 10.6292 10.6292 10.7228 10.7228 10.8243 10.8243 11.2675 11.2675 11.6329 11.6329 11.7330 11.7330 12.8797 12.8797 k = 0.0242 0.0420-0.0000 ( 3105 PWs) bands (ev): -2.4301 -2.4301 -0.5904 -0.5904 3.9067 3.9067 5.6511 5.6511 5.6994 5.6994 5.7723 5.7723 5.7935 5.7935 6.1087 6.1087 6.5732 6.5732 6.6870 6.6870 7.2964 7.2964 7.4554 7.4554 7.4686 7.4686 8.7108 8.7108 8.8233 8.8233 10.6797 10.6797 10.7967 10.7967 10.8479 10.8479 11.2615 11.2615 11.6027 11.6027 11.6743 11.6743 12.9331 12.9331 k = 0.0182 0.0315-0.0000 ( 3101 PWs) bands (ev): -2.4386 -2.4386 -0.5927 -0.5927 3.8967 3.8967 5.6551 5.6551 5.7079 5.7079 5.7678 5.7678 5.7930 5.7930 6.1113 6.1113 6.5724 6.5724 6.6866 6.6866 7.3023 7.3023 7.4556 7.4556 7.4693 7.4693 8.7302 8.7302 8.8300 8.8300 10.7044 10.7044 10.8609 10.8609 10.8902 10.8902 11.2532 11.2532 11.5739 11.5739 11.6204 11.6204 12.9980 12.9980 k = 0.0121 0.0210-0.0000 ( 3099 PWs) bands (ev): -2.4448 -2.4448 -0.5944 -0.5944 3.8895 3.8895 5.6578 5.6578 5.7149 5.7149 5.7635 5.7635 5.7929 5.7929 6.1131 6.1131 6.5718 6.5718 6.6864 6.6864 7.3067 7.3067 7.4555 7.4555 7.4698 7.4698 8.7425 8.7425 8.8369 8.8369 10.7137 10.7137 10.9114 10.9114 10.9371 10.9371 11.2451 11.2451 11.5479 11.5479 11.5762 11.5762 13.0715 13.0715 k = 0.0061 0.0105-0.0000 ( 3111 PWs) bands (ev): -2.4485 -2.4485 -0.5954 -0.5954 3.8852 3.8852 5.6593 5.6593 5.7198 5.7198 5.7602 5.7602 5.7929 5.7929 6.1142 6.1142 6.5715 6.5715 6.6862 6.6862 7.3093 7.3093 7.4553 7.4553 7.4702 7.4702 8.7490 8.7490 8.8421 8.8421 10.7167 10.7167 10.9447 10.9447 10.9724 10.9724 11.2390 11.2390 11.5267 11.5267 11.5486 11.5486 13.1502 13.1502 k = 0.0000 0.0000 0.0000 ( 3093 PWs) bands (ev): -2.4497 -2.4497 -0.5957 -0.5957 3.8838 3.8838 5.6598 5.6598 5.7217 5.7217 5.7590 5.7590 5.7930 5.7930 6.1146 6.1146 6.5713 6.5713 6.6861 6.6861 7.3103 7.3103 7.4553 7.4553 7.4704 7.4704 8.7511 8.7511 8.8440 8.8440 10.7174 10.7174 10.9566 10.9566 10.9854 10.9854 11.2368 11.2368 11.5177 11.5177 11.5399 11.5399 13.2043 13.2044 k = 0.0000 0.0000 0.0000 ( 3093 PWs) bands (ev): -2.4497 -2.4497 -0.5957 -0.5957 3.8838 3.8838 5.6598 5.6598 5.7217 5.7217 5.7590 5.7590 5.7930 5.7930 6.1146 6.1146 6.5713 6.5713 6.6861 6.6861 7.3103 7.3103 7.4553 7.4553 7.4704 7.4704 8.7511 8.7511 8.8440 8.8440 10.7174 10.7174 10.9566 10.9566 10.9854 10.9854 11.2368 11.2368 11.5177 11.5177 11.5399 11.5399 13.2044 13.2044 k = 0.0000 0.0000 0.0118 ( 3087 PWs) bands (ev): -2.4485 -2.4485 -0.5983 -0.5983 3.8866 3.8866 5.6562 5.6562 5.7252 5.7252 5.7515 5.7515 5.8003 5.8003 6.1153 6.1153 6.5721 6.5721 6.6869 6.6869 7.3103 7.3103 7.4548 7.4548 7.4698 7.4698 8.7513 8.7513 8.8441 8.8441 10.6992 10.6992 10.9545 10.9545 10.9849 10.9849 11.2531 11.2531 11.5151 11.5151 11.5370 11.5370 13.2092 13.2092 k = 0.0000 0.0000 0.0237 ( 3087 PWs) bands (ev): -2.4449 -2.4449 -0.6061 -0.6061 3.8947 3.8947 5.6472 5.6472 5.7339 5.7339 5.7370 5.7370 5.8147 5.8147 6.1174 6.1174 6.5743 6.5743 6.6891 6.6891 7.3101 7.3101 7.4533 7.4533 7.4682 7.4682 8.7519 8.7519 8.8442 8.8442 10.6495 10.6495 10.9500 10.9500 10.9832 10.9832 11.2955 11.2955 11.5071 11.5071 11.5283 11.5283 13.2236 13.2236 k = 0.0000 0.0000 0.0355 ( 3099 PWs) bands (ev): -2.4390 -2.4390 -0.6189 -0.6189 3.9082 3.9082 5.6352 5.6352 5.7207 5.7207 5.7453 5.7453 5.8305 5.8305 6.1208 6.1208 6.5780 6.5780 6.6928 6.6928 7.3096 7.3096 7.4506 7.4506 7.4655 7.4655 8.7529 8.7529 8.8444 8.8444 10.5779 10.5779 10.9453 10.9453 10.9804 10.9804 11.3520 11.3520 11.4943 11.4943 11.5143 11.5143 13.2473 13.2473 k = 0.0000 0.0000 0.0474 ( 3099 PWs) bands (ev): -2.4307 -2.4307 -0.6367 -0.6367 3.9268 3.9268 5.6220 5.6220 5.7041 5.7041 5.7577 5.7577 5.8467 5.8467 6.1256 6.1256 6.5831 6.5831 6.6979 6.6979 7.3091 7.3091 7.4471 7.4471 7.4619 7.4619 8.7543 8.7543 8.8447 8.8447 10.4927 10.4927 10.9407 10.9407 10.9764 10.9764 11.4143 11.4143 11.4772 11.4772 11.4955 11.4955 13.2528 13.2528 k = 0.0000 0.0000 0.0592 ( 3111 PWs) bands (ev): -2.4201 -2.4201 -0.6592 -0.6592 3.9502 3.9502 5.6081 5.6081 5.6873 5.6873 5.7705 5.7705 5.8628 5.8628 6.1319 6.1319 6.5895 6.5895 6.7044 6.7044 7.3083 7.3083 7.4426 7.4426 7.4572 7.4572 8.7560 8.7560 8.8449 8.8449 10.3990 10.3990 10.9359 10.9359 10.9713 10.9713 11.4547 11.4547 11.4727 11.4727 11.4792 11.4792 13.2477 13.2477 k = 0.0000 0.0000 0.0711 ( 3117 PWs) bands (ev): -2.4071 -2.4071 -0.6861 -0.6861 3.9779 3.9779 5.5941 5.5941 5.6708 5.6708 5.7834 5.7834 5.8786 5.8786 6.1395 6.1395 6.5972 6.5972 6.7121 6.7121 7.3073 7.3073 7.4373 7.4373 7.4517 7.4517 8.7582 8.7582 8.8453 8.8453 10.3002 10.3002 10.9307 10.9307 10.9651 10.9651 11.4313 11.4313 11.4467 11.4467 11.5402 11.5402 13.2438 13.2438 k = 0.0000 0.0000 0.0829 ( 3117 PWs) bands (ev): -2.3919 -2.3919 -0.7172 -0.7172 4.0097 4.0097 5.5802 5.5802 5.6546 5.6546 5.7961 5.7961 5.8940 5.8940 6.1486 6.1486 6.6060 6.6060 6.7210 6.7210 7.3063 7.3063 7.4312 7.4312 7.4453 7.4453 8.7606 8.7606 8.8458 8.8458 10.1981 10.1981 10.9250 10.9250 10.9576 10.9576 11.4048 11.4048 11.4184 11.4184 11.5989 11.5989 13.2417 13.2417 k = 0.0000 0.0000 0.0948 ( 3116 PWs) bands (ev): -2.3743 -2.3743 -0.7521 -0.7521 4.0449 4.0449 5.5664 5.5664 5.6387 5.6387 5.8085 5.8085 5.9089 5.9089 6.1591 6.1591 6.6159 6.6159 6.7310 6.7310 7.3053 7.3053 7.4243 7.4243 7.4381 7.4381 8.7634 8.7634 8.8463 8.8463 10.0942 10.0942 10.9185 10.9185 10.9488 10.9488 11.3767 11.3767 11.3886 11.3886 11.6537 11.6537 13.2421 13.2421 k = 0.0000 0.0000 0.1066 ( 3122 PWs) bands (ev): -2.3545 -2.3545 -0.7906 -0.7906 4.0830 4.0830 5.5529 5.5529 5.6234 5.6234 5.8205 5.8205 5.9233 5.9233 6.1711 6.1711 6.6267 6.6267 6.7420 6.7420 7.3041 7.3041 7.4168 7.4168 7.4302 7.4302 8.7665 8.7665 8.8467 8.8467 9.9893 9.9893 10.9111 10.9111 10.9387 10.9387 11.3476 11.3476 11.3580 11.3580 11.7042 11.7042 13.2451 13.2451 k = 0.0000 0.0000 0.1185 ( 3116 PWs) bands (ev): -2.3324 -2.3324 -0.8321 -0.8321 4.1235 4.1235 5.5398 5.5398 5.6085 5.6085 5.8321 5.8321 5.9371 5.9371 6.1845 6.1845 6.6382 6.6382 6.7538 6.7538 7.3030 7.3030 7.4088 7.4088 7.4217 7.4217 8.7697 8.7697 8.8472 8.8472 9.8846 9.8846 10.9029 10.9029 10.9273 10.9273 11.3184 11.3184 11.3275 11.3275 11.7501 11.7501 13.2509 13.2509 k = 0.0000 0.0000 0.1303 ( 3122 PWs) bands (ev): -2.3082 -2.3082 -0.8765 -0.8765 4.1657 4.1657 5.5272 5.5272 5.5943 5.5943 5.8432 5.8432 5.9503 5.9503 6.1992 6.1992 6.6503 6.6503 6.7663 6.7663 7.3017 7.3017 7.4003 7.4003 7.4125 7.4125 8.7732 8.7732 8.8477 8.8477 9.7805 9.7805 10.8937 10.8937 10.9146 10.9146 11.2896 11.2896 11.2978 11.2978 11.7915 11.7915 13.2595 13.2595 k = 0.0000 0.0000 0.1422 ( 3116 PWs) bands (ev): -2.2818 -2.2818 -0.9233 -0.9233 4.2091 4.2091 5.5151 5.5151 5.5808 5.5808 5.8538 5.8538 5.9628 5.9628 6.2154 6.2154 6.6628 6.6628 6.7795 6.7795 7.3005 7.3005 7.3916 7.3916 7.4030 7.4030 8.7769 8.7769 8.8482 8.8482 9.6778 9.6778 10.8836 10.8836 10.9005 10.9005 11.2619 11.2619 11.2694 11.2694 11.8284 11.8284 13.2707 13.2707 k = 0.0000 0.0000 0.1540 ( 3116 PWs) bands (ev): -2.2534 -2.2534 -0.9721 -0.9721 4.2530 4.2530 5.5035 5.5035 5.5680 5.5680 5.8637 5.8637 5.9745 5.9745 6.2327 6.2327 6.6756 6.6756 6.7930 6.7930 7.2992 7.2992 7.3826 7.3826 7.3932 7.3932 8.7806 8.7806 8.8486 8.8486 9.5773 9.5773 10.8725 10.8725 10.8851 10.8851 11.2356 11.2356 11.2428 11.2428 11.8610 11.8610 13.2844 13.2844 k = 0.0000 0.0000 0.1659 ( 3122 PWs) bands (ev): -2.2229 -2.2229 -1.0226 -1.0226 4.2966 4.2966 5.4927 5.4927 5.5560 5.5560 5.8731 5.8731 5.9855 5.9855 6.2511 6.2511 6.6884 6.6884 6.8067 6.8067 7.2980 7.2980 7.3735 7.3735 7.3831 7.3831 8.7844 8.7844 8.8489 8.8489 9.4795 9.4795 10.8605 10.8605 10.8686 10.8686 11.2111 11.2111 11.2184 11.2184 11.8896 11.8896 13.3001 13.3001 k = 0.0000 0.0000 0.1777 ( 3110 PWs) bands (ev): -2.1905 -2.1905 -1.0745 -1.0745 4.3396 4.3396 5.4825 5.4825 5.5448 5.5448 5.8819 5.8819 5.9958 5.9958 6.2707 6.2707 6.7012 6.7012 6.8205 6.8205 7.2969 7.2969 7.3645 7.3645 7.3730 7.3730 8.7883 8.7883 8.8491 8.8491 9.3852 9.3852 10.8478 10.8478 10.8513 10.8513 11.1889 11.1889 11.1964 11.1964 11.9145 11.9145 13.3175 13.3175 k = 0.0000 0.0000 0.1896 ( 3098 PWs) bands (ev): -2.1563 -2.1563 -1.1273 -1.1273 4.3811 4.3811 5.4731 5.4731 5.5345 5.5345 5.8900 5.8900 6.0052 6.0052 6.2909 6.2909 6.7137 6.7137 6.8342 6.8342 7.2960 7.2960 7.3557 7.3557 7.3629 7.3629 8.7920 8.7920 8.8492 8.8492 9.2951 9.2951 10.8334 10.8334 10.8345 10.8345 11.1689 11.1689 11.1768 11.1768 11.9360 11.9360 13.3361 13.3361 k = 0.0000 0.0000 0.2014 ( 3110 PWs) bands (ev): -2.1203 -2.1203 -1.1809 -1.1809 4.4206 4.4206 5.4645 5.4645 5.5250 5.5250 5.8974 5.8974 6.0138 6.0138 6.3115 6.3115 6.7255 6.7255 6.8474 6.8474 7.2950 7.2950 7.3471 7.3471 7.3528 7.3528 8.7957 8.7957 8.8489 8.8489 9.2101 9.2101 10.8155 10.8155 10.8210 10.8210 11.1513 11.1513 11.1597 11.1597 11.9544 11.9544 13.3554 13.3554 k = 0.0000 0.0000 0.2133 ( 3110 PWs) bands (ev): -2.0827 -2.0827 -1.2347 -1.2347 4.4576 4.4576 5.4566 5.4566 5.5165 5.5165 5.9041 5.9041 6.0215 6.0215 6.3321 6.3321 6.7368 6.7368 6.8602 6.8602 7.2943 7.2943 7.3390 7.3390 7.3432 7.3432 8.7992 8.7992 8.8482 8.8482 9.1311 9.1311 10.7978 10.7978 10.8076 10.8076 11.1361 11.1361 11.1450 11.1450 11.9701 11.9701 13.3748 13.3748 k = 0.0000 0.0000 0.2251 ( 3122 PWs) bands (ev): -2.0437 -2.0437 -1.2885 -1.2885 4.4914 4.4914 5.4496 5.4496 5.5089 5.5089 5.9101 5.9101 6.0284 6.0284 6.3524 6.3524 6.7471 6.7471 6.8721 6.8721 7.2936 7.2936 7.3314 7.3314 7.3340 7.3340 8.8024 8.8024 8.8468 8.8468 9.0592 9.0592 10.7810 10.7810 10.7946 10.7946 11.1232 11.1232 11.1325 11.1325 11.9832 11.9832 13.3939 13.3939 k = 0.0000 0.0000 0.2370 ( 3122 PWs) bands (ev): -2.0036 -2.0036 -1.3417 -1.3417 4.5218 4.5218 5.4435 5.4435 5.5023 5.5023 5.9153 5.9153 6.0344 6.0344 6.3717 6.3717 6.7565 6.7565 6.8832 6.8832 7.2931 7.2931 7.3246 7.3246 7.3255 7.3255 8.8054 8.8054 8.8440 8.8440 8.9960 8.9960 10.7654 10.7654 10.7824 10.7824 11.1123 11.1123 11.1220 11.1220 11.9940 11.9940 13.4119 13.4119 k = 0.0000 0.0000 0.2488 ( 3128 PWs) bands (ev): -1.9628 -1.9628 -1.3938 -1.3938 4.5482 4.5482 5.4383 5.4383 5.4967 5.4967 5.9198 5.9198 6.0396 6.0396 6.3894 6.3894 6.7648 6.7648 6.8930 6.8930 7.2926 7.2926 7.3179 7.3179 7.3186 7.3186 8.8080 8.8080 8.8382 8.8382 8.9438 8.9438 10.7515 10.7515 10.7715 10.7715 11.1035 11.1035 11.1134 11.1134 12.0029 12.0029 13.4284 13.4284 k = 0.0000 0.0000 0.2607 ( 3128 PWs) bands (ev): -1.9221 -1.9221 -1.4440 -1.4440 4.5702 4.5702 5.4340 5.4340 5.4921 5.4921 5.9234 5.9234 6.0438 6.0438 6.4051 6.4051 6.7717 6.7717 6.9015 6.9015 7.2923 7.2923 7.3113 7.3113 7.3136 7.3136 8.8102 8.8102 8.8265 8.8265 8.9067 8.9067 10.7396 10.7396 10.7620 10.7620 11.0965 11.0965 11.1066 11.1066 12.0098 12.0098 13.4428 13.4428 k = 0.0000 0.0000 0.2725 ( 3122 PWs) bands (ev): -1.8826 -1.8826 -1.4909 -1.4909 4.5877 4.5877 5.4307 5.4307 5.4885 5.4885 5.9263 5.9263 6.0471 6.0471 6.4180 6.4180 6.7773 6.7773 6.9084 6.9084 7.2920 7.2920 7.3060 7.3060 7.3097 7.3097 8.8078 8.8078 8.8120 8.8120 8.8863 8.8863 10.7300 10.7300 10.7544 10.7544 11.0911 11.0911 11.1014 11.1014 12.0151 12.0151 13.4545 13.4545 k = 0.0000 0.0000 0.2844 ( 3134 PWs) bands (ev): -1.8469 -1.8469 -1.5319 -1.5319 4.6003 4.6003 5.4283 5.4283 5.4859 5.4859 5.9284 5.9284 6.0494 6.0494 6.4277 6.4277 6.7813 6.7813 6.9134 6.9134 7.2918 7.2918 7.3020 7.3020 7.3068 7.3068 8.7883 8.7883 8.8133 8.8133 8.8774 8.8774 10.7230 10.7230 10.7488 10.7488 11.0874 11.0874 11.0978 11.0978 12.0188 12.0188 13.4632 13.4632 k = 0.0000 0.0000 0.2962 ( 3134 PWs) bands (ev): -1.8200 -1.8200 -1.5622 -1.5622 4.6080 4.6080 5.4268 5.4268 5.4844 5.4844 5.9296 5.9296 6.0508 6.0508 6.4337 6.4337 6.7838 6.7838 6.9165 6.9165 7.2916 7.2916 7.2995 7.2995 7.3051 7.3051 8.7746 8.7746 8.8141 8.8141 8.8737 8.8737 10.7187 10.7187 10.7453 10.7453 11.0852 11.0852 11.0956 11.0956 12.0210 12.0210 13.4686 13.4686 k = 0.0000 0.0000 0.3081 ( 3134 PWs) bands (ev): -1.8094 -1.8094 -1.5738 -1.5738 4.6105 4.6105 5.4264 5.4264 5.4838 5.4838 5.9300 5.9300 6.0513 6.0513 6.4358 6.4358 6.7846 6.7846 6.9175 6.9175 7.2915 7.2915 7.2987 7.2987 7.3046 7.3046 8.7698 8.7698 8.8144 8.8144 8.8727 8.8727 10.7173 10.7173 10.7442 10.7442 11.0845 11.0845 11.0949 11.0949 12.0217 12.0217 13.4704 13.4704 k = 0.0000 0.0000 0.3081 ( 3134 PWs) bands (ev): -1.8094 -1.8094 -1.5738 -1.5738 4.6105 4.6105 5.4264 5.4264 5.4838 5.4838 5.9300 5.9300 6.0513 6.0513 6.4358 6.4358 6.7846 6.7846 6.9175 6.9175 7.2915 7.2915 7.2987 7.2987 7.3046 7.3046 8.7698 8.7698 8.8144 8.8144 8.8727 8.8727 10.7173 10.7173 10.7442 10.7442 11.0845 11.0845 11.0949 11.0949 12.0217 12.0217 13.4704 13.4704 k = 0.0104 0.0060 0.3081 ( 3134 PWs) bands (ev): -1.8086 -1.8086 -1.5727 -1.5727 4.6111 4.6111 5.4253 5.4253 5.4827 5.4827 5.9298 5.9298 6.0510 6.0510 6.4364 6.4364 6.7841 6.7841 6.9169 6.9169 7.2877 7.2877 7.2959 7.2959 7.3119 7.3119 8.7704 8.7704 8.8144 8.8144 8.8729 8.8729 10.6956 10.6956 10.7235 10.7235 11.1006 11.1006 11.1118 11.1118 12.0281 12.0281 13.4739 13.4739 k = 0.0208 0.0120 0.3081 ( 3120 PWs) bands (ev): -1.8062 -1.8062 -1.5694 -1.5694 4.6127 4.6127 5.4217 5.4217 5.4799 5.4799 5.9292 5.9292 6.0503 6.0503 6.4381 6.4381 6.7827 6.7827 6.9150 6.9150 7.2796 7.2796 7.2957 7.2957 7.3227 7.3227 8.7719 8.7719 8.8147 8.8147 8.8734 8.8734 10.6361 10.6361 10.6744 10.6744 11.1373 11.1373 11.1559 11.1559 12.0471 12.0471 13.4837 13.4837 k = 0.0312 0.0180 0.3081 ( 3118 PWs) bands (ev): -1.8021 -1.8021 -1.5639 -1.5639 4.6153 4.6153 5.4142 5.4142 5.4768 5.4768 5.9281 5.9281 6.0491 6.0491 6.4408 6.4408 6.7803 6.7803 6.9119 6.9119 7.2712 7.2712 7.2965 7.2965 7.3340 7.3340 8.7743 8.7743 8.8150 8.8150 8.8744 8.8744 10.5511 10.5511 10.6128 10.6128 11.1777 11.1777 11.2166 11.2166 12.0781 12.0781 13.4986 13.4986 k = 0.0417 0.0241 0.3081 ( 3118 PWs) bands (ev): -1.7964 -1.7964 -1.5562 -1.5562 4.6189 4.6189 5.4013 5.4013 5.4752 5.4752 5.9263 5.9263 6.0475 6.0475 6.4441 6.4441 6.7771 6.7771 6.9076 6.9076 7.2636 7.2636 7.2976 7.2976 7.3456 7.3456 8.7773 8.7773 8.8153 8.8153 8.8760 8.8760 10.4515 10.4515 10.5457 10.5457 11.2140 11.2140 11.2858 11.2858 12.1198 12.1198 13.5163 13.5163 k = 0.0521 0.0301 0.3081 ( 3118 PWs) bands (ev): -1.7891 -1.7891 -1.5464 -1.5464 4.6235 4.6235 5.3826 5.3826 5.4760 5.4760 5.9237 5.9237 6.0459 6.0459 6.4478 6.4478 6.7729 6.7729 6.9022 6.9022 7.2568 7.2568 7.2991 7.2991 7.3574 7.3574 8.7805 8.7805 8.8157 8.8157 8.8783 8.8783 10.3434 10.3434 10.4760 10.4760 11.2438 11.2438 11.3591 11.3591 12.1705 12.1705 13.5329 13.5329 k = 0.0625 0.0361 0.3081 ( 3118 PWs) bands (ev): -1.7801 -1.7801 -1.5344 -1.5344 4.6288 4.6288 5.3587 5.3587 5.4790 5.4790 5.9201 5.9201 6.0444 6.0444 6.4514 6.4514 6.7680 6.7680 6.8957 6.8957 7.2511 7.2511 7.3008 7.3008 7.3693 7.3693 8.7832 8.7832 8.8166 8.8166 8.8814 8.8814 10.2299 10.2299 10.4057 10.4057 11.2670 11.2670 11.4344 11.4344 12.2279 12.2279 13.5435 13.5435 k = 0.0729 0.0421 0.3081 ( 3118 PWs) bands (ev): -1.7696 -1.7696 -1.5203 -1.5203 4.6349 4.6349 5.3303 5.3303 5.4839 5.4839 5.9153 5.9153 6.0432 6.0432 6.4546 6.4546 6.7622 6.7622 6.8883 6.8883 7.2464 7.2464 7.3027 7.3027 7.3811 7.3811 8.7842 8.7842 8.8188 8.8188 8.8853 8.8853 10.1132 10.1132 10.3358 10.3358 11.2846 11.2846 11.5105 11.5105 12.2901 12.2901 13.5417 13.5417 k = 0.0833 0.0481 0.3081 ( 3110 PWs) bands (ev): -1.7576 -1.7576 -1.5041 -1.5041 4.6416 4.6416 5.2984 5.2984 5.4902 5.4902 5.9093 5.9093 6.0426 6.0426 6.4571 6.4571 6.7558 6.7558 6.8801 6.8801 7.2428 7.2428 7.3047 7.3047 7.3927 7.3927 8.7826 8.7826 8.8228 8.8228 8.8898 8.8898 9.9947 9.9947 10.2670 10.2670 11.2980 11.2980 11.5867 11.5867 12.3550 12.3550 13.5213 13.5213 k = 0.0938 0.0541 0.3081 ( 3106 PWs) bands (ev): -1.7440 -1.7440 -1.4859 -1.4859 4.6487 4.6487 5.2635 5.2635 5.4979 5.4979 5.9017 5.9017 6.0429 6.0429 6.4585 6.4585 6.7487 6.7487 6.8711 6.8711 7.2403 7.2403 7.3069 7.3069 7.4040 7.4040 8.7781 8.7781 8.8286 8.8286 8.8947 8.8947 9.8756 9.8756 10.2001 10.2001 11.3083 11.3083 11.6623 11.6623 12.4211 12.4211 13.4789 13.4789 k = 0.1042 0.0601 0.3081 ( 3100 PWs) bands (ev): -1.7289 -1.7289 -1.4656 -1.4656 4.6560 4.6560 5.2261 5.2261 5.5067 5.5067 5.8927 5.8927 6.0440 6.0440 6.4587 6.4587 6.7410 6.7410 6.8614 6.8614 7.2388 7.2388 7.3091 7.3091 7.4150 7.4150 8.7710 8.7710 8.8357 8.8357 8.8996 8.8996 9.7568 9.7568 10.1356 10.1356 11.3166 11.3166 11.7370 11.7370 12.4871 12.4871 13.4159 13.4159 k = 0.1146 0.0662 0.3081 ( 3102 PWs) bands (ev): -1.7123 -1.7123 -1.4435 -1.4435 4.6633 4.6633 5.1867 5.1867 5.5166 5.5166 5.8823 5.8823 6.0460 6.0460 6.4575 6.4575 6.7328 6.7328 6.8512 6.8512 7.2382 7.2382 7.3114 7.3114 7.4254 7.4254 8.7615 8.7615 8.8435 8.8435 8.9041 8.9041 9.6394 9.6394 10.0740 10.0740 11.3236 11.3236 11.8104 11.8104 12.5523 12.5523 13.3371 13.3371 k = 0.1250 0.0722 0.3081 ( 3106 PWs) bands (ev): -1.6944 -1.6944 -1.4194 -1.4194 4.6703 4.6703 5.1458 5.1458 5.5274 5.5274 5.8705 5.8705 6.0489 6.0489 6.4547 6.4547 6.7241 6.7241 6.8406 6.8406 7.2384 7.2384 7.3136 7.3136 7.4353 7.4353 8.7493 8.7493 8.8513 8.8513 8.9080 8.9080 9.5242 9.5242 10.0160 10.0160 11.3298 11.3298 11.8821 11.8821 12.6158 12.6158 13.2481 13.2481 k = 0.1354 0.0782 0.3081 ( 3102 PWs) bands (ev): -1.6750 -1.6750 -1.3935 -1.3935 4.6767 4.6767 5.1039 5.1039 5.5391 5.5391 5.8577 5.8577 6.0527 6.0527 6.4505 6.4505 6.7151 6.7151 6.8297 6.8297 7.2394 7.2394 7.3158 7.3158 7.4446 7.4446 8.7342 8.7342 8.8585 8.8585 8.9108 8.9108 9.4124 9.4124 9.9623 9.9623 11.3352 11.3352 11.9517 11.9517 12.6775 12.6775 13.1541 13.1541 k = 0.1458 0.0842 0.3081 ( 3106 PWs) bands (ev): -1.6542 -1.6542 -1.3657 -1.3657 4.6821 4.6821 5.0611 5.0611 5.5517 5.5517 5.8441 5.8441 6.0573 6.0573 6.4447 6.4447 6.7058 6.7058 6.8185 6.8185 7.2408 7.2408 7.3179 7.3179 7.4531 7.4531 8.7157 8.7157 8.8640 8.8640 8.9127 8.9127 9.3052 9.3052 9.9133 9.9133 11.3400 11.3400 12.0190 12.0190 12.7367 12.7367 13.0592 13.0592 k = 0.1562 0.0902 0.3081 ( 3116 PWs) bands (ev): -1.6322 -1.6322 -1.3363 -1.3363 4.6861 4.6861 5.0180 5.0180 5.5652 5.5652 5.8300 5.8300 6.0626 6.0626 6.4375 6.4375 6.6961 6.6961 6.8073 6.8073 7.2425 7.2425 7.3199 7.3199 7.4607 7.4607 8.6927 8.6927 8.8663 8.8663 8.9136 8.9136 9.2048 9.2048 9.8699 9.8699 11.3437 11.3437 12.0836 12.0836 12.7924 12.7924 12.9675 12.9675 k = 0.1667 0.0962 0.3081 ( 3116 PWs) bands (ev): -1.6090 -1.6090 -1.3053 -1.3053 4.6881 4.6881 4.9750 4.9750 5.5794 5.5794 5.8158 5.8158 6.0686 6.0686 6.4290 6.4290 6.6863 6.6863 6.7961 6.7961 7.2444 7.2444 7.3219 7.3219 7.4676 7.4676 8.6639 8.6639 8.8634 8.8634 8.9130 8.9130 9.1146 9.1146 9.8325 9.8325 11.3459 11.3459 12.1453 12.1453 12.8317 12.8317 12.8948 12.8948 k = 0.1771 0.1022 0.3081 ( 3120 PWs) bands (ev): -1.5846 -1.5846 -1.2726 -1.2726 4.6875 4.6875 4.9326 4.9326 5.5943 5.5943 5.8018 5.8018 6.0751 6.0751 6.4194 6.4194 6.6764 6.6764 6.7851 6.7851 7.2462 7.2462 7.3238 7.3238 7.4734 7.4734 8.6275 8.6275 8.8542 8.8542 8.9056 8.9056 9.0425 9.0425 9.8018 9.8018 11.3460 11.3460 12.2035 12.2035 12.7812 12.7812 12.9163 12.9163 k = 0.1875 0.1083 0.3081 ( 3110 PWs) bands (ev): -1.5591 -1.5591 -1.2385 -1.2385 4.6834 4.6834 4.8915 4.8915 5.6099 5.6099 5.7884 5.7884 6.0821 6.0821 6.4087 6.4087 6.6664 6.6664 6.7743 6.7743 7.2479 7.2479 7.3256 7.3256 7.4784 7.4784 8.5819 8.5819 8.8385 8.8385 8.8783 8.8783 9.0030 9.0030 9.7779 9.7779 11.3433 11.3433 12.2580 12.2580 12.7088 12.7088 12.9662 12.9662 k = 0.1979 0.1143 0.3081 ( 3110 PWs) bands (ev): -1.5325 -1.5325 -1.2030 -1.2030 4.6746 4.6746 4.8525 4.8525 5.6260 5.6260 5.7760 5.7760 6.0894 6.0894 6.3972 6.3972 6.6564 6.6564 6.7640 6.7640 7.2491 7.2491 7.3273 7.3273 7.4822 7.4822 8.5264 8.5264 8.8164 8.8164 8.8326 8.8326 8.9955 8.9955 9.7610 9.7610 11.3371 11.3371 12.3084 12.3084 12.6433 12.6433 13.0175 13.0175 k = 0.2083 0.1203 0.3081 ( 3118 PWs) bands (ev): -1.5051 -1.5051 -1.1663 -1.1663 4.6599 4.6599 4.8168 4.8168 5.6424 5.6424 5.7651 5.7651 6.0971 6.0971 6.3850 6.3850 6.6465 6.6465 6.7540 6.7540 7.2496 7.2496 7.3289 7.3289 7.4850 7.4850 8.4623 8.4623 8.7815 8.7815 8.7913 8.7913 9.0025 9.0025 9.7507 9.7507 11.3269 11.3269 12.3538 12.3538 12.5878 12.5878 13.0685 13.0685 k = 0.2188 0.1263 0.3081 ( 3118 PWs) bands (ev): -1.4768 -1.4768 -1.1283 -1.1283 4.6382 4.6382 4.7852 4.7852 5.6591 5.6591 5.7561 5.7561 6.1050 6.1050 6.3723 6.3723 6.6367 6.6367 6.7447 6.7447 7.2495 7.2495 7.3303 7.3303 7.4866 7.4866 8.3923 8.3923 8.7357 8.7357 8.7585 8.7585 9.0159 9.0159 9.7468 9.7468 11.3123 11.3123 12.3934 12.3934 12.5439 12.5439 13.1193 13.1193 k = 0.2292 0.1323 0.3081 ( 3124 PWs) bands (ev): -1.4477 -1.4477 -1.0892 -1.0892 4.6095 4.6095 4.7576 4.7576 5.6757 5.6757 5.7496 5.7496 6.1130 6.1130 6.3593 6.3593 6.6271 6.6271 6.7360 6.7360 7.2486 7.2486 7.3317 7.3317 7.4871 7.4871 8.3194 8.3194 8.6915 8.6915 8.7220 8.7220 9.0330 9.0330 9.7484 9.7484 11.2934 11.2934 12.4244 12.4244 12.5140 12.5140 13.1699 13.1699 k = 0.2396 0.1383 0.3081 ( 3128 PWs) bands (ev): -1.4180 -1.4180 -1.0492 -1.0492 4.5747 4.5747 4.7330 4.7330 5.6913 5.6913 5.7464 5.7464 6.1211 6.1211 6.3460 6.3460 6.6178 6.6178 6.7281 6.7281 7.2467 7.2467 7.3329 7.3329 7.4862 7.4862 8.2461 8.2461 8.6479 8.6479 8.6821 8.6821 9.0529 9.0529 9.7549 9.7549 11.2705 11.2705 12.4399 12.4399 12.5045 12.5045 13.2202 13.2202 k = 0.2500 0.1443 0.3081 ( 3132 PWs) bands (ev): -1.3877 -1.3877 -1.0084 -1.0084 4.5356 4.5356 4.7099 4.7099 5.7046 5.7046 5.7482 5.7482 6.1292 6.1292 6.3328 6.3328 6.6089 6.6089 6.7210 6.7210 7.2438 7.2438 7.3340 7.3340 7.4840 7.4840 8.1741 8.1741 8.6038 8.6038 8.6393 8.6393 9.0754 9.0754 9.7656 9.7656 11.2443 11.2443 12.4391 12.4391 12.5150 12.5150 13.2676 13.2676 k = 0.2604 0.1504 0.3081 ( 3136 PWs) bands (ev): -1.3570 -1.3570 -0.9669 -0.9669 4.4934 4.4934 4.6870 4.6870 5.7137 5.7137 5.7565 5.7565 6.1371 6.1371 6.3197 6.3197 6.6004 6.6004 6.7149 6.7149 7.2399 7.2399 7.3350 7.3350 7.4802 7.4802 8.1050 8.1050 8.5585 8.5585 8.5942 8.5942 9.1003 9.1003 9.7796 9.7796 11.2154 11.2154 12.4355 12.4355 12.5310 12.5310 13.2859 13.2859 k = 0.2708 0.1564 0.3081 ( 3136 PWs) bands (ev): -1.3260 -1.3260 -0.9248 -0.9248 4.4491 4.4491 4.6637 4.6637 5.7196 5.7196 5.7705 5.7705 6.1449 6.1449 6.3068 6.3068 6.5925 6.5925 6.7098 6.7098 7.2349 7.2349 7.3360 7.3360 7.4747 7.4747 8.0395 8.0395 8.5115 8.5115 8.5474 8.5474 9.1276 9.1276 9.7963 9.7963 11.1847 11.1847 12.4354 12.4354 12.5449 12.5449 13.2736 13.2736 k = 0.2812 0.1624 0.3081 ( 3132 PWs) bands (ev): -1.2948 -1.2948 -0.8823 -0.8823 4.4032 4.4032 4.6397 4.6397 5.7244 5.7244 5.7875 5.7875 6.1523 6.1523 6.2944 6.2944 6.5852 6.5852 6.7057 6.7057 7.2289 7.2289 7.3369 7.3369 7.4671 7.4671 7.9785 7.9785 8.4628 8.4628 8.4993 8.4993 9.1572 9.1572 9.8152 9.8152 11.1528 11.1528 12.4398 12.4398 12.5551 12.5551 13.2625 13.2625 k = 0.2917 0.1684 0.3081 ( 3136 PWs) bands (ev): -1.2636 -1.2636 -0.8395 -0.8395 4.3562 4.3562 4.6152 4.6152 5.7296 5.7296 5.8060 5.8060 6.1592 6.1592 6.2825 6.2825 6.5786 6.5786 6.7027 6.7027 7.2217 7.2217 7.3377 7.3377 7.4572 7.4572 7.9226 7.9226 8.4123 8.4123 8.4503 8.4503 9.1892 9.1892 9.8356 9.8356 11.1202 11.1202 12.4482 12.4482 12.5615 12.5615 13.2556 13.2556 k = 0.3021 0.1744 0.3081 ( 3136 PWs) bands (ev): -1.2325 -1.2325 -0.7967 -0.7967 4.3081 4.3081 4.5903 4.5903 5.7353 5.7353 5.8252 5.8252 6.1657 6.1657 6.2713 6.2713 6.5729 6.5729 6.7008 6.7008 7.2135 7.2135 7.3387 7.3387 7.4446 7.4446 7.8723 7.8723 8.3603 8.3603 8.4009 8.4009 9.2235 9.2235 9.8570 9.8570 11.0872 11.0872 12.4599 12.4599 12.5646 12.5646 13.2528 13.2528 k = 0.3125 0.1804 0.3081 ( 3144 PWs) bands (ev): -1.2016 -1.2016 -0.7540 -0.7540 4.2594 4.2594 4.5655 4.5655 5.7418 5.7418 5.8447 5.8447 6.1715 6.1715 6.2608 6.2608 6.5680 6.5680 6.7001 6.7001 7.2042 7.2042 7.3395 7.3395 7.4292 7.4292 7.8281 7.8281 8.3073 8.3073 8.3513 8.3513 9.2601 9.2601 9.8790 9.8790 11.0540 11.0540 12.4741 12.4741 12.5654 12.5654 13.2536 13.2536 k = 0.3229 0.1864 0.3081 ( 3140 PWs) bands (ev): -1.1712 -1.1712 -0.7116 -0.7116 4.2101 4.2101 4.5410 4.5410 5.7488 5.7488 5.8643 5.8643 6.1766 6.1766 6.2511 6.2511 6.5640 6.5640 6.7005 6.7005 7.1940 7.1940 7.3403 7.3403 7.4111 7.4111 7.7899 7.7899 8.2536 8.2536 8.3019 8.3019 9.2989 9.2989 9.9013 9.9013 11.0204 11.0204 12.4896 12.4896 12.5653 12.5653 13.2574 13.2574 k = 0.3333 0.1925 0.3081 ( 3136 PWs) bands (ev): -1.1412 -1.1412 -0.6697 -0.6697 4.1607 4.1607 4.5172 4.5172 5.7561 5.7561 5.8840 5.8840 6.1809 6.1809 6.2425 6.2425 6.5609 6.5609 6.7022 6.7022 7.1828 7.1828 7.3402 7.3402 7.3913 7.3913 7.7577 7.7577 8.1998 8.1998 8.2529 8.2529 9.3399 9.3399 9.9236 9.9236 10.9863 10.9863 12.5045 12.5045 12.5669 12.5669 13.2635 13.2635 k = 0.3438 0.1985 0.3081 ( 3132 PWs) bands (ev): -1.1121 -1.1121 -0.6285 -0.6285 4.1112 4.1112 4.4944 4.4944 5.7634 5.7634 5.9034 5.9034 6.1842 6.1842 6.2349 6.2349 6.5588 6.5588 6.7050 6.7050 7.1709 7.1709 7.3364 7.3364 7.3731 7.3731 7.7309 7.7309 8.1465 8.1465 8.2044 8.2044 9.3830 9.3830 9.9454 9.9454 10.9514 10.9514 12.5151 12.5151 12.5744 12.5744 13.2713 13.2713 k = 0.3542 0.2045 0.3081 ( 3136 PWs) bands (ev): -1.0837 -1.0837 -0.5882 -0.5882 4.0621 4.0621 4.4727 4.4727 5.7705 5.7705 5.9225 5.9225 6.1865 6.1865 6.2285 6.2285 6.5576 6.5576 6.7089 6.7089 7.1581 7.1581 7.3223 7.3223 7.3638 7.3638 7.7087 7.7087 8.0944 8.0944 8.1568 8.1568 9.4281 9.4281 9.9667 9.9667 10.9154 10.9154 12.5187 12.5187 12.5910 12.5910 13.2802 13.2802 k = 0.3646 0.2105 0.3081 ( 3138 PWs) bands (ev): -1.0565 -1.0565 -0.5491 -0.5491 4.0138 4.0138 4.4524 4.4524 5.7773 5.7773 5.9412 5.9412 6.1876 6.1876 6.2234 6.2234 6.5572 6.5572 6.7140 6.7140 7.1447 7.1447 7.2990 7.2990 7.3635 7.3635 7.6901 7.6901 8.0442 8.0442 8.1101 8.1101 9.4752 9.4752 9.9871 9.9871 10.8779 10.8779 12.5171 12.5171 12.6155 12.6155 13.2899 13.2899 k = 0.3750 0.2165 0.3081 ( 3136 PWs) bands (ev): -1.0304 -1.0304 -0.5115 -0.5115 3.9667 3.9667 4.4336 4.4336 5.7835 5.7835 5.9594 5.9594 6.1876 6.1876 6.2196 6.2196 6.5575 6.5575 6.7200 6.7200 7.1308 7.1308 7.2724 7.2724 7.3669 7.3669 7.6742 7.6742 7.9965 7.9965 8.0646 8.0646 9.5240 9.5240 10.0065 10.0065 10.8387 10.8387 12.5132 12.5132 12.6451 12.6451 13.3000 13.3000 k = 0.3854 0.2225 0.3081 ( 3136 PWs) bands (ev): -1.0057 -1.0057 -0.4755 -0.4755 3.9212 3.9212 4.4163 4.4163 5.7892 5.7892 5.9769 5.9769 6.1866 6.1866 6.2171 6.2171 6.5586 6.5586 6.7270 6.7270 7.1166 7.1166 7.2451 7.2451 7.3723 7.3723 7.6600 7.6600 7.9520 7.9520 8.0204 8.0204 9.5746 9.5746 10.0248 10.0248 10.7975 10.7975 12.5085 12.5085 12.6788 12.6788 13.3102 13.3102 k = 0.3958 0.2285 0.3081 ( 3144 PWs) bands (ev): -0.9826 -0.9826 -0.4414 -0.4414 3.8777 3.8777 4.4007 4.4007 5.7942 5.7942 5.9937 5.9937 6.1847 6.1847 6.2154 6.2154 6.5601 6.5601 6.7347 6.7347 7.1022 7.1022 7.2182 7.2182 7.3791 7.3791 7.6467 7.6467 7.9112 7.9112 7.9778 7.9778 9.6267 9.6267 10.0417 10.0417 10.7542 10.7542 12.5038 12.5038 12.7160 12.7160 13.3202 13.3202 k = 0.4062 0.2345 0.3081 ( 3142 PWs) bands (ev): -0.9611 -0.9611 -0.4096 -0.4096 3.8367 3.8367 4.3867 4.3867 5.7985 5.7985 6.0096 6.0096 6.1823 6.1823 6.2144 6.2144 6.5621 6.5621 6.7432 6.7432 7.0880 7.0880 7.1922 7.1922 7.3874 7.3874 7.6338 7.6338 7.8746 7.8746 7.9370 7.9370 9.6803 9.6803 10.0573 10.0573 10.7087 10.7087 12.4994 12.4994 12.7561 12.7561 13.3299 13.3299 k = 0.4167 0.2406 0.3081 ( 3144 PWs) bands (ev): -0.9414 -0.9414 -0.3802 -0.3802 3.7986 3.7986 4.3743 4.3743 5.8022 5.8022 6.0246 6.0246 6.1797 6.1797 6.2137 6.2137 6.5643 6.5643 6.7521 6.7521 7.0743 7.0743 7.1675 7.1675 7.3970 7.3970 7.6207 7.6207 7.8424 7.8424 7.8986 7.8986 9.7352 9.7352 10.0713 10.0713 10.6611 10.6611 12.4954 12.4954 12.7988 12.7988 13.3390 13.3390 k = 0.4271 0.2466 0.3081 ( 3136 PWs) bands (ev): -0.9237 -0.9237 -0.3535 -0.3535 3.7638 3.7638 4.3635 4.3635 5.8052 5.8052 6.0386 6.0386 6.1771 6.1771 6.2133 6.2133 6.5667 6.5667 6.7613 6.7613 7.0615 7.0615 7.1444 7.1444 7.4080 7.4080 7.6073 7.6073 7.8144 7.8144 7.8633 7.8633 9.7912 9.7912 10.0839 10.0839 10.6115 10.6115 12.4919 12.4919 12.8435 12.8435 13.3475 13.3475 k = 0.4375 0.2526 0.3081 ( 3136 PWs) bands (ev): -0.9081 -0.9081 -0.3298 -0.3298 3.7328 3.7328 4.3543 4.3543 5.8076 5.8076 6.0513 6.0513 6.1744 6.1744 6.2129 6.2129 6.5690 6.5690 6.7704 6.7704 7.0499 7.0499 7.1230 7.1230 7.4200 7.4200 7.5937 7.5937 7.7893 7.7893 7.8323 7.8323 9.8481 9.8481 10.0949 10.0949 10.5599 10.5599 12.4890 12.4890 12.8895 12.8895 13.3551 13.3551 k = 0.4479 0.2586 0.3081 ( 3140 PWs) bands (ev): -0.8947 -0.8947 -0.3093 -0.3093 3.7059 3.7059 4.3465 4.3465 5.8095 5.8095 6.0627 6.0627 6.1717 6.1717 6.2125 6.2125 6.5713 6.5713 6.7791 6.7791 7.0399 7.0399 7.1034 7.1034 7.4331 7.4331 7.5802 7.5802 7.7654 7.7654 7.8074 7.8074 9.9055 9.9055 10.1043 10.1043 10.5068 10.5068 12.4866 12.4866 12.9358 12.9358 13.3619 13.3619 k = 0.4583 0.2646 0.3081 ( 3140 PWs) bands (ev): -0.8836 -0.8836 -0.2922 -0.2922 3.6834 3.6834 4.3403 4.3403 5.8110 5.8110 6.0725 6.0725 6.1693 6.1693 6.2122 6.2122 6.5732 6.5732 6.7871 6.7871 7.0321 7.0321 7.0859 7.0859 7.4469 7.4469 7.5674 7.5674 7.7419 7.7419 7.7895 7.7895 9.9631 9.9631 10.1122 10.1122 10.4524 10.4524 12.4847 12.4847 12.9806 12.9806 13.3676 13.3676 k = 0.4688 0.2706 0.3081 ( 3148 PWs) bands (ev): -0.8748 -0.8748 -0.2787 -0.2787 3.6656 3.6656 4.3355 4.3355 5.8121 5.8121 6.0806 6.0806 6.1670 6.1670 6.2119 6.2119 6.5749 6.5749 6.7940 6.7940 7.0266 7.0266 7.0708 7.0708 7.4607 7.4607 7.5557 7.5557 7.7202 7.7202 7.7775 7.7775 10.0201 10.0201 10.1187 10.1187 10.3975 10.3975 12.4833 12.4833 13.0220 13.0220 13.3723 13.3723 k = 0.4792 0.2766 0.3081 ( 3144 PWs) bands (ev): -0.8685 -0.8685 -0.2690 -0.2690 3.6527 3.6527 4.3321 4.3321 5.8128 5.8128 6.0867 6.0867 6.1652 6.1652 6.2117 6.2117 6.5761 6.5761 6.7993 6.7993 7.0235 7.0235 7.0587 7.0587 7.4737 7.4737 7.5455 7.5455 7.7023 7.7023 7.7700 7.7700 10.0740 10.0740 10.1251 10.1251 10.3434 10.3434 12.4823 12.4823 13.0566 13.0566 13.3758 13.3758 k = 0.4896 0.2827 0.3081 ( 3144 PWs) bands (ev): -0.8647 -0.8647 -0.2631 -0.2631 3.6449 3.6449 4.3300 4.3300 5.8132 5.8132 6.0905 6.0905 6.1639 6.1639 6.2115 6.2115 6.5769 6.5769 6.8026 6.8026 7.0226 7.0226 7.0503 7.0503 7.4838 7.4838 7.5378 7.5378 7.6905 7.6905 7.7659 7.7659 10.1111 10.1111 10.1409 10.1409 10.2941 10.2941 12.4817 12.4817 13.0802 13.0802 13.3781 13.3781 k = 0.5000 0.2887 0.3081 ( 3144 PWs) bands (ev): -0.8635 -0.8635 -0.2611 -0.2611 3.6423 3.6423 4.3294 4.3294 5.8133 5.8133 6.0918 6.0918 6.1635 6.1635 6.2115 6.2115 6.5772 6.5772 6.8037 6.8037 7.0225 7.0225 7.0472 7.0472 7.4880 7.4880 7.5346 7.5346 7.6863 7.6863 7.7645 7.7645 10.1178 10.1178 10.1610 10.1610 10.2685 10.2685 12.4815 12.4815 13.0887 13.0887 13.3789 13.3789 k = 0.5000 0.2887 0.3081 ( 3144 PWs) bands (ev): -0.8635 -0.8635 -0.2611 -0.2611 3.6423 3.6423 4.3294 4.3294 5.8133 5.8133 6.0918 6.0918 6.1635 6.1635 6.2115 6.2115 6.5772 6.5772 6.8037 6.8037 7.0225 7.0225 7.0472 7.0472 7.4880 7.4880 7.5346 7.5346 7.6863 7.6863 7.7645 7.7645 10.1178 10.1178 10.1610 10.1610 10.2685 10.2685 12.4815 12.4815 13.0887 13.0887 13.3789 13.3789 k = 0.4940 0.2990 0.3081 ( 3148 PWs) bands (ev): -0.8627 -0.8627 -0.2612 -0.2612 3.6438 3.6438 4.3297 4.3297 5.8134 5.8134 6.0887 6.0887 6.1638 6.1638 6.2124 6.2124 6.5772 6.5772 6.8037 6.8037 7.0221 7.0221 7.0467 7.0467 7.4810 7.4810 7.5399 7.5399 7.6849 7.6849 7.7669 7.7669 10.0951 10.0951 10.1555 10.1555 10.2921 10.2921 12.4802 12.4802 13.0868 13.0868 13.3615 13.3615 k = 0.4881 0.3093 0.3081 ( 3144 PWs) bands (ev): -0.8604 -0.8604 -0.2616 -0.2616 3.6481 3.6481 4.3307 4.3307 5.8137 5.8137 6.0797 6.0797 6.1644 6.1644 6.2148 6.2148 6.5775 6.5775 6.8036 6.8036 7.0210 7.0210 7.0451 7.0451 7.4657 7.4657 7.5505 7.5505 7.6806 7.6806 7.7741 7.7741 10.0433 10.0433 10.1458 10.1458 10.3398 10.3398 12.4769 12.4769 13.0812 13.0812 13.3233 13.3233 k = 0.4821 0.3196 0.3081 ( 3140 PWs) bands (ev): -0.8566 -0.8566 -0.2622 -0.2622 3.6553 3.6553 4.3325 4.3325 5.8141 5.8141 6.0658 6.0658 6.1652 6.1652 6.2181 6.2181 6.5778 6.5778 6.8034 6.8034 7.0187 7.0187 7.0429 7.0429 7.4473 7.4473 7.5609 7.5609 7.6737 7.6737 7.7863 7.7863 9.9809 9.9809 10.1321 10.1321 10.3929 10.3929 12.4729 12.4729 13.0717 13.0717 13.2772 13.2772 k = 0.4762 0.3299 0.3081 ( 3142 PWs) bands (ev): -0.8513 -0.8513 -0.2632 -0.2632 3.6654 3.6654 4.3348 4.3348 5.8146 5.8146 6.0478 6.0478 6.1658 6.1658 6.2217 6.2217 6.5784 6.5784 6.8030 6.8030 7.0148 7.0148 7.0406 7.0406 7.4279 7.4279 7.5690 7.5690 7.6644 7.6644 7.8033 7.8033 9.9142 9.9142 10.1131 10.1131 10.4468 10.4468 12.4702 12.4702 13.0583 13.0583 13.2272 13.2272 k = 0.4702 0.3402 0.3081 ( 3146 PWs) bands (ev): -0.8445 -0.8445 -0.2643 -0.2643 3.6783 3.6783 4.3379 4.3379 5.8152 5.8152 6.0263 6.0263 6.1661 6.1661 6.2251 6.2251 6.5791 6.5791 6.8023 6.8023 7.0088 7.0088 7.0387 7.0387 7.4082 7.4082 7.5742 7.5742 7.6534 7.6534 7.8248 7.8248 9.8452 9.8452 10.0885 10.0885 10.5002 10.5002 12.4706 12.4706 13.0409 13.0409 13.1754 13.1754 k = 0.4643 0.3505 0.3081 ( 3158 PWs) bands (ev): -0.8363 -0.8363 -0.2658 -0.2658 3.6939 3.6939 4.3414 4.3414 5.8156 5.8156 6.0018 6.0018 6.1663 6.1663 6.2279 6.2279 6.5799 6.5799 6.8012 6.8012 7.0007 7.0007 7.0374 7.0374 7.3885 7.3885 7.5761 7.5761 7.6419 7.6419 7.8504 7.8504 9.7751 9.7751 10.0579 10.0579 10.5529 10.5529 12.4756 12.4756 13.0193 13.0193 13.1234 13.1234 k = 0.4583 0.3608 0.3081 ( 3154 PWs) bands (ev): -0.8266 -0.8266 -0.2677 -0.2677 3.7124 3.7124 4.3456 4.3456 5.8159 5.8159 5.9748 5.9748 6.1662 6.1662 6.2300 6.2300 6.5810 6.5810 6.7995 6.7995 6.9908 6.9908 7.0367 7.0367 7.3693 7.3693 7.5742 7.5742 7.6310 7.6310 7.8793 7.8793 9.7047 9.7047 10.0215 10.0215 10.6048 10.6048 12.4859 12.4859 12.9935 12.9935 13.0730 13.0730 k = 0.4524 0.3712 0.3081 ( 3158 PWs) bands (ev): -0.8155 -0.8155 -0.2698 -0.2698 3.7335 3.7335 4.3502 4.3502 5.8154 5.8154 5.9458 5.9458 6.1657 6.1657 6.2311 6.2311 6.5822 6.5822 6.7969 6.7969 6.9796 6.9796 7.0362 7.0362 7.3505 7.3505 7.5682 7.5682 7.6219 7.6219 7.9112 7.9112 9.6347 9.6347 9.9792 9.9792 10.6563 10.6563 12.5012 12.5012 12.9637 12.9637 13.0261 13.0261 k = 0.4464 0.3815 0.3081 ( 3150 PWs) bands (ev): -0.8032 -0.8032 -0.2723 -0.2723 3.7572 3.7572 4.3552 4.3552 5.8130 5.8130 5.9163 5.9163 6.1649 6.1649 6.2313 6.2313 6.5836 6.5836 6.7930 6.7930 6.9678 6.9678 7.0361 7.0361 7.3324 7.3324 7.5585 7.5585 7.6151 7.6151 7.9456 7.9456 9.5656 9.5656 9.9314 9.9314 10.7076 10.7076 12.5196 12.5196 12.9312 12.9312 12.9844 12.9844 k = 0.4405 0.3918 0.3081 ( 3158 PWs) bands (ev): -0.7895 -0.7895 -0.2752 -0.2752 3.7834 3.7834 4.3606 4.3606 5.8058 5.8058 5.8892 5.8892 6.1637 6.1637 6.2305 6.2305 6.5851 6.5851 6.7875 6.7875 6.9559 6.9559 7.0359 7.0359 7.3148 7.3148 7.5462 7.5462 7.6100 7.6100 7.9820 7.9820 9.4979 9.4979 9.8788 9.8788 10.7590 10.7590 12.5373 12.5373 12.8981 12.8981 12.9503 12.9503 k = 0.4345 0.4021 0.3081 ( 3156 PWs) bands (ev): -0.7747 -0.7747 -0.2786 -0.2786 3.8121 3.8121 4.3663 4.3663 5.7885 5.7885 5.8700 5.8700 6.1619 6.1619 6.2288 6.2288 6.5867 6.5867 6.7799 6.7799 6.9449 6.9449 7.0359 7.0359 7.2980 7.2980 7.5329 7.5329 7.6057 7.6057 8.0204 8.0204 9.4321 9.4321 9.8218 9.8218 10.8109 10.8109 12.5482 12.5482 12.8639 12.8639 12.9308 12.9308 k = 0.4286 0.4124 0.3081 ( 3160 PWs) bands (ev): -0.7587 -0.7587 -0.2824 -0.2824 3.8432 3.8432 4.3721 4.3721 5.7585 5.7585 5.8612 5.8612 6.1594 6.1594 6.2260 6.2260 6.5883 6.5883 6.7700 6.7700 6.9353 6.9353 7.0357 7.0357 7.2820 7.2820 7.5195 7.5195 7.6015 7.6015 8.0603 8.0603 9.3687 9.3687 9.7613 9.7613 10.8636 10.8636 12.5459 12.5459 12.8257 12.8257 12.9351 12.9351 k = 0.4226 0.4227 0.3081 ( 3152 PWs) bands (ev): -0.7416 -0.7416 -0.2866 -0.2866 3.8764 3.8764 4.3779 4.3779 5.7199 5.7199 5.8594 5.8594 6.1563 6.1563 6.2224 6.2224 6.5900 6.5900 6.7579 6.7579 6.9277 6.9277 7.0356 7.0356 7.2669 7.2669 7.5067 7.5067 7.5973 7.5973 8.1017 8.1017 9.3081 9.3081 9.6980 9.6980 10.9173 10.9173 12.5285 12.5285 12.7830 12.7830 12.9656 12.9656 k = 0.4167 0.4330 0.3081 ( 3132 PWs) bands (ev): -0.7236 -0.7236 -0.2915 -0.2915 3.9117 3.9117 4.3837 4.3837 5.6761 5.6761 5.8611 5.8611 6.1524 6.1524 6.2179 6.2179 6.5914 6.5914 6.7440 6.7440 6.9224 6.9224 7.0352 7.0352 7.2527 7.2527 7.4948 7.4948 7.5929 7.5929 8.1444 8.1444 9.2506 9.2506 9.6327 9.6327 10.9724 10.9724 12.4989 12.4989 12.7368 12.7368 13.0177 13.0177 k = 0.4107 0.4433 0.3081 ( 3136 PWs) bands (ev): -0.7046 -0.7046 -0.2968 -0.2968 3.9489 3.9489 4.3894 4.3894 5.6290 5.6290 5.8646 5.8646 6.1475 6.1475 6.2124 6.2124 6.5922 6.5922 6.7288 6.7288 6.9191 6.9191 7.0347 7.0347 7.2392 7.2392 7.4839 7.4839 7.5881 7.5881 8.1881 8.1881 9.1964 9.1964 9.5661 9.5661 11.0290 11.0290 12.4617 12.4617 12.6880 12.6880 13.0857 13.0857 k = 0.4048 0.4536 0.3081 ( 3132 PWs) bands (ev): -0.6849 -0.6849 -0.3028 -0.3028 3.9877 3.9877 4.3947 4.3947 5.5797 5.5797 5.8694 5.8694 6.1418 6.1418 6.2063 6.2063 6.5923 6.5923 6.7136 6.7136 6.9177 6.9177 7.0339 7.0339 7.2268 7.2268 7.4742 7.4742 7.5830 7.5830 8.2329 8.2329 9.1456 9.1456 9.4989 9.4989 11.0873 11.0873 12.4204 12.4204 12.6370 12.6370 13.1653 13.1653 k = 0.3988 0.4639 0.3081 ( 3128 PWs) bands (ev): -0.6645 -0.6645 -0.3095 -0.3095 4.0280 4.0280 4.3997 4.3997 5.5287 5.5287 5.8752 5.8752 6.1352 6.1352 6.1995 6.1995 6.5912 6.5912 6.6995 6.6995 6.9178 6.9178 7.0328 7.0328 7.2154 7.2154 7.4657 7.4657 7.5776 7.5776 8.2785 8.2785 9.0985 9.0985 9.4318 9.4318 11.1475 11.1475 12.3770 12.3770 12.5841 12.5841 13.2535 13.2535 k = 0.3929 0.4743 0.3081 ( 3132 PWs) bands (ev): -0.6436 -0.6436 -0.3168 -0.3168 4.0693 4.0693 4.4041 4.4041 5.4768 5.4768 5.8818 5.8818 6.1277 6.1277 6.1920 6.1920 6.5884 6.5884 6.6875 6.6875 6.9191 6.9191 7.0313 7.0313 7.2050 7.2050 7.4583 7.4583 7.5719 7.5719 8.3249 8.3249 9.0550 9.0550 9.3654 9.3654 11.2098 11.2098 12.3330 12.3330 12.5296 12.5296 13.3482 13.3482 k = 0.3869 0.4846 0.3081 ( 3136 PWs) bands (ev): -0.6223 -0.6223 -0.3249 -0.3249 4.1114 4.1114 4.4078 4.4078 5.4245 5.4245 5.8890 5.8890 6.1196 6.1196 6.1840 6.1840 6.5835 6.5835 6.6784 6.6784 6.9215 6.9215 7.0295 7.0295 7.1955 7.1955 7.4521 7.4521 7.5660 7.5660 8.3718 8.3718 9.0153 9.0153 9.3002 9.3002 11.2743 11.2743 12.2891 12.2891 12.4739 12.4739 13.4479 13.4479 k = 0.3810 0.4949 0.3081 ( 3144 PWs) bands (ev): -0.6006 -0.6006 -0.3337 -0.3337 4.1538 4.1538 4.4108 4.4108 5.3726 5.3726 5.8967 5.8967 6.1111 6.1111 6.1756 6.1756 6.5769 6.5769 6.6724 6.6724 6.9248 6.9248 7.0272 7.0272 7.1870 7.1870 7.4470 7.4470 7.5599 7.5599 8.4193 8.4193 8.9792 8.9792 9.2366 9.2366 11.3410 11.3410 12.2458 12.2458 12.4174 12.4174 13.5514 13.5514 k = 0.3750 0.5052 0.3081 ( 3144 PWs) bands (ev): -0.5789 -0.5789 -0.3434 -0.3434 4.1959 4.1959 4.4129 4.4129 5.3219 5.3219 5.9048 5.9048 6.1026 6.1026 6.1669 6.1669 6.5691 6.5691 6.6691 6.6691 6.9288 6.9288 7.0245 7.0245 7.1795 7.1795 7.4430 7.4430 7.5539 7.5539 8.4670 8.4670 8.9469 8.9469 9.1753 9.1753 11.4099 11.4099 12.2033 12.2033 12.3602 12.3602 13.6576 13.6576 k = 0.3690 0.5155 0.3081 ( 3140 PWs) bands (ev): -0.5572 -0.5572 -0.3540 -0.3540 4.2370 4.2370 4.4141 4.4141 5.2734 5.2734 5.9129 5.9129 6.0946 6.0946 6.1578 6.1578 6.5610 6.5610 6.6678 6.6678 6.9333 6.9333 7.0212 7.0212 7.1729 7.1729 7.4400 7.4400 7.5480 7.5480 8.5148 8.5148 8.9181 8.9181 9.1166 9.1166 11.4811 11.4811 12.1620 12.1620 12.3028 12.3028 13.7657 13.7657 k = 0.3631 0.5258 0.3081 ( 3128 PWs) bands (ev): -0.5356 -0.5356 -0.3654 -0.3654 4.2760 4.2760 4.4143 4.4143 5.2283 5.2283 5.9206 5.9206 6.0878 6.0878 6.1486 6.1486 6.5533 6.5533 6.6678 6.6678 6.9384 6.9384 7.0175 7.0175 7.1674 7.1674 7.4380 7.4380 7.5424 7.5424 8.5623 8.5623 8.8927 8.8927 9.0610 9.0610 11.5545 11.5545 12.1218 12.1218 12.2455 12.2455 13.8746 13.8746 k = 0.3571 0.5361 0.3081 ( 3132 PWs) bands (ev): -0.5145 -0.5145 -0.3778 -0.3778 4.3119 4.3119 4.4135 4.4135 5.1879 5.1879 5.9275 5.9275 6.0831 6.0831 6.1391 6.1391 6.5465 6.5465 6.6684 6.6684 6.9437 6.9437 7.0133 7.0133 7.1628 7.1628 7.4368 7.4368 7.5371 7.5371 8.6092 8.6092 8.8707 8.8707 9.0090 9.0090 11.6301 11.6301 12.0828 12.0828 12.1888 12.1888 13.9835 13.9835 k = 0.3512 0.5464 0.3081 ( 3132 PWs) bands (ev): -0.4939 -0.4939 -0.3912 -0.3912 4.3432 4.3432 4.4117 4.4117 5.1538 5.1538 5.9332 5.9332 6.0811 6.0811 6.1294 6.1294 6.5410 6.5410 6.6692 6.6692 6.9491 6.9491 7.0088 7.0088 7.1592 7.1592 7.4362 7.4362 7.5326 7.5326 8.6547 8.6547 8.8520 8.8520 8.9614 8.9614 11.7075 11.7075 12.0450 12.0450 12.1331 12.1331 14.0914 14.0914 k = 0.3452 0.5567 0.3081 ( 3132 PWs) bands (ev): -0.4741 -0.4741 -0.4055 -0.4055 4.3681 4.3681 4.4093 4.4093 5.1278 5.1278 5.9371 5.9371 6.0824 6.0824 6.1197 6.1197 6.5368 6.5368 6.6700 6.6700 6.9542 6.9542 7.0044 7.0044 7.1566 7.1566 7.4361 7.4361 7.5290 7.5290 8.6967 8.6967 8.8370 8.8370 8.9197 8.9197 11.7863 11.7863 12.0083 12.0083 12.0793 12.0793 14.1972 14.1972 k = 0.3393 0.5670 0.3081 ( 3120 PWs) bands (ev): -0.4554 -0.4554 -0.4209 -0.4209 4.3843 4.3843 4.4072 4.4072 5.1114 5.1114 5.9392 5.9392 6.0868 6.0868 6.1105 6.1105 6.5343 6.5343 6.6706 6.6706 6.9583 6.9583 7.0007 7.0007 7.1551 7.1551 7.4363 7.4363 7.5267 7.5267 8.7301 8.7301 8.8278 8.8278 8.8868 8.8868 11.8645 11.8645 11.9729 11.9729 12.0295 12.0295 14.2997 14.2997 k = 0.3333 0.5774 0.3081 ( 3120 PWs) bands (ev): -0.4397 -0.4397 -0.4354 -0.4354 4.3895 4.3895 4.4067 4.4067 5.1058 5.1058 5.9398 5.9398 6.0909 6.0909 6.1048 6.1048 6.5334 6.5334 6.6708 6.6708 6.9600 6.9600 6.9991 6.9991 7.1546 7.1546 7.4364 7.4364 7.5259 7.5259 8.7433 8.7433 8.8270 8.8270 8.8717 8.8717 11.9177 11.9177 11.9501 11.9501 11.9967 11.9967 14.3907 14.3907 k = 0.3333 0.5774 0.3081 ( 3120 PWs) bands (ev): -0.4397 -0.4397 -0.4354 -0.4354 4.3895 4.3895 4.4067 4.4067 5.1058 5.1058 5.9398 5.9398 6.0909 6.0909 6.1048 6.1048 6.5334 6.5334 6.6708 6.6708 6.9600 6.9600 6.9991 6.9991 7.1546 7.1546 7.4364 7.4364 7.5259 7.5259 8.7433 8.7433 8.8270 8.8270 8.8717 8.8717 11.9177 11.9177 11.9501 11.9501 11.9967 11.9967 14.3907 14.3907 k = 0.3273 0.5669 0.3081 ( 3122 PWs) bands (ev): -0.4556 -0.4556 -0.4208 -0.4208 4.3864 4.3864 4.4051 4.4051 5.1115 5.1115 5.9394 5.9394 6.0852 6.0852 6.1119 6.1119 6.5344 6.5344 6.6706 6.6706 6.9580 6.9580 7.0010 7.0010 7.1552 7.1552 7.4362 7.4362 7.5268 7.5268 8.7331 8.7331 8.8227 8.8227 8.8889 8.8889 11.8871 11.8871 11.9294 11.9294 12.0505 12.0505 14.2999 14.2999 k = 0.3212 0.5564 0.3081 ( 3130 PWs) bands (ev): -0.4746 -0.4746 -0.4059 -0.4059 4.3797 4.3797 4.3983 4.3983 5.1280 5.1280 5.9386 5.9386 6.0753 6.0753 6.1252 6.1252 6.5372 6.5372 6.6699 6.6699 6.9524 6.9524 7.0063 7.0063 7.1568 7.1568 7.4356 7.4356 7.5296 7.5296 8.7123 8.7123 8.8162 8.8162 8.9247 8.9247 11.8438 11.8438 11.8966 11.8966 12.1340 12.1340 14.2007 14.2007 k = 0.3152 0.5459 0.3081 ( 3128 PWs) bands (ev): -0.4948 -0.4948 -0.3928 -0.3928 4.3704 4.3704 4.3874 4.3874 5.1537 5.1537 5.9380 5.9380 6.0646 6.0646 6.1407 6.1407 6.5419 6.5419 6.6691 6.6691 6.9445 6.9445 7.0139 7.0139 7.1597 7.1597 7.4346 7.4346 7.5343 7.5343 8.6895 8.6895 8.8125 8.8125 8.9649 8.9649 11.7994 11.7994 11.8666 11.8666 12.2206 12.2206 14.1003 14.1003 k = 0.3091 0.5354 0.3081 ( 3128 PWs) bands (ev): -0.5161 -0.5161 -0.3818 -0.3818 4.3572 4.3572 4.3756 4.3756 5.1866 5.1866 5.9379 5.9379 6.0536 6.0536 6.1572 6.1572 6.5484 6.5484 6.6684 6.6684 6.9352 6.9352 7.0230 7.0230 7.1637 7.1637 7.4334 7.4334 7.5407 7.5407 8.6681 8.6681 8.8119 8.8119 9.0058 9.0058 11.7561 11.7561 11.8393 11.8393 12.3080 12.3080 13.9993 13.9993 k = 0.3030 0.5249 0.3081 ( 3132 PWs) bands (ev): -0.5386 -0.5386 -0.3731 -0.3731 4.3398 4.3398 4.3655 4.3655 5.2247 5.2247 5.9387 5.9387 6.0424 6.0424 6.1738 6.1738 6.5565 6.5565 6.6682 6.6682 6.9250 6.9250 7.0332 7.0332 7.1690 7.1690 7.4320 7.4320 7.5484 7.5484 8.6495 8.6495 8.8140 8.8140 9.0459 9.0459 11.7151 11.7151 11.8144 11.8144 12.3950 12.3950 13.8983 13.8983 k = 0.2970 0.5144 0.3081 ( 3132 PWs) bands (ev): -0.5623 -0.5623 -0.3668 -0.3668 4.3205 4.3205 4.3568 4.3568 5.2664 5.2664 5.9405 5.9405 6.0310 6.0310 6.1900 6.1900 6.5655 6.5655 6.6694 6.6694 6.9146 6.9146 7.0442 7.0442 7.1756 7.1756 7.4309 7.4309 7.5571 7.5571 8.6343 8.6343 8.8186 8.8186 9.0845 9.0845 11.6771 11.6771 11.7916 11.7916 12.4806 12.4806 13.7979 13.7979 k = 0.2909 0.5039 0.3081 ( 3140 PWs) bands (ev): -0.5871 -0.5871 -0.3632 -0.3632 4.3013 4.3013 4.3490 4.3490 5.3102 5.3102 5.9432 5.9432 6.0194 6.0194 6.2054 6.2054 6.5740 6.5740 6.6733 6.6733 6.9042 6.9042 7.0561 7.0561 7.1833 7.1833 7.4301 7.4301 7.5665 7.5665 8.6229 8.6229 8.8254 8.8254 9.1211 9.1211 11.6426 11.6426 11.7709 11.7709 12.5637 12.5637 13.6991 13.6991 k = 0.2848 0.4934 0.3081 ( 3136 PWs) bands (ev): -0.6130 -0.6130 -0.3623 -0.3623 4.2836 4.2836 4.3420 4.3420 5.3548 5.3548 5.9470 5.9470 6.0078 6.0078 6.2195 6.2195 6.5807 6.5807 6.6814 6.6814 6.8945 6.8945 7.0687 7.0687 7.1924 7.1924 7.4302 7.4302 7.5764 7.5764 8.6155 8.6155 8.8344 8.8344 9.1554 9.1554 11.6118 11.6118 11.7522 11.7522 12.6428 12.6428 13.6031 13.6031 k = 0.2788 0.4829 0.3081 ( 3144 PWs) bands (ev): -0.6400 -0.6400 -0.3643 -0.3643 4.2682 4.2682 4.3359 4.3359 5.3992 5.3992 5.9516 5.9516 5.9963 5.9963 6.2321 6.2321 6.5843 6.5843 6.6941 6.6941 6.8862 6.8862 7.0822 7.0822 7.2025 7.2025 7.4313 7.4313 7.5865 7.5865 8.6119 8.6119 8.8454 8.8454 9.1871 9.1871 11.5851 11.5851 11.7356 11.7356 12.7159 12.7159 13.5114 13.5114 k = 0.2727 0.4724 0.3081 ( 3140 PWs) bands (ev): -0.6681 -0.6681 -0.3692 -0.3692 4.2559 4.2559 4.3309 4.3309 5.4426 5.4426 5.9563 5.9563 5.9855 5.9855 6.2431 6.2431 6.5847 6.5847 6.7103 6.7103 6.8807 6.8807 7.0966 7.0966 7.2137 7.2137 7.4338 7.4338 7.5966 7.5966 8.6122 8.6122 8.8582 8.8582 9.2160 9.2160 11.5627 11.5627 11.7211 11.7211 12.7796 12.7796 13.4269 13.4269 k = 0.2667 0.4619 0.3081 ( 3136 PWs) bands (ev): -0.6971 -0.6971 -0.3772 -0.3772 4.2471 4.2471 4.3272 4.3272 5.4843 5.4843 5.9584 5.9584 5.9783 5.9783 6.2524 6.2524 6.5826 6.5826 6.7273 6.7273 6.8800 6.8800 7.1118 7.1118 7.2257 7.2257 7.4381 7.4381 7.6066 7.6066 8.6164 8.6164 8.8727 8.8727 9.2420 9.2420 11.5446 11.5446 11.7088 11.7088 12.8289 12.8289 13.3542 13.3542 k = 0.2606 0.4514 0.3081 ( 3136 PWs) bands (ev): -0.7271 -0.7271 -0.3883 -0.3883 4.2420 4.2420 4.3248 4.3248 5.5236 5.5236 5.9522 5.9522 5.9801 5.9801 6.2602 6.2602 6.5790 6.5790 6.7410 6.7410 6.8869 6.8869 7.1282 7.1282 7.2382 7.2382 7.4446 7.4446 7.6165 7.6165 8.6241 8.6241 8.8887 8.8887 9.2650 9.2650 11.5309 11.5309 11.6987 11.6987 12.8559 12.8559 13.3006 13.3006 k = 0.2545 0.4409 0.3081 ( 3138 PWs) bands (ev): -0.7579 -0.7579 -0.4024 -0.4024 4.2409 4.2409 4.3240 4.3240 5.5602 5.5602 5.9412 5.9412 5.9874 5.9874 6.2666 6.2666 6.5745 6.5745 6.7486 6.7486 6.9033 6.9033 7.1457 7.1457 7.2508 7.2508 7.4538 7.4538 7.6264 7.6264 8.6352 8.6352 8.9062 8.9062 9.2849 9.2849 11.5217 11.5217 11.6909 11.6909 12.8528 12.8528 13.2737 13.2737 k = 0.2485 0.4304 0.3081 ( 3138 PWs) bands (ev): -0.7896 -0.7896 -0.4194 -0.4194 4.2437 4.2437 4.3248 4.3248 5.5935 5.5935 5.9289 5.9289 5.9967 5.9967 6.2716 6.2716 6.5696 6.5696 6.7500 6.7500 6.9284 6.9284 7.1648 7.1648 7.2631 7.2631 7.4662 7.4662 7.6363 7.6363 8.6494 8.6494 8.9247 8.9247 9.3018 9.3018 11.5169 11.5169 11.6856 11.6856 12.8199 12.8199 13.2727 13.2727 k = 0.2424 0.4199 0.3081 ( 3142 PWs) bands (ev): -0.8221 -0.8221 -0.4394 -0.4394 4.2504 4.2504 4.3276 4.3276 5.6232 5.6232 5.9161 5.9161 6.0071 6.0071 6.2755 6.2755 6.5648 6.5648 6.7469 6.7469 6.9592 6.9592 7.1856 7.1856 7.2748 7.2748 7.4822 7.4822 7.6467 7.6467 8.6664 8.6664 8.9442 8.9442 9.3159 9.3159 11.5161 11.5161 11.6827 11.6827 12.7666 12.7666 13.2880 13.2880 k = 0.2364 0.4094 0.3081 ( 3150 PWs) bands (ev): -0.8552 -0.8552 -0.4622 -0.4622 4.2609 4.2609 4.3322 4.3322 5.6491 5.6491 5.9030 5.9030 6.0182 6.0182 6.2782 6.2782 6.5603 6.5603 6.7414 6.7414 6.9927 6.9927 7.2085 7.2085 7.2856 7.2856 7.5020 7.5020 7.6579 7.6579 8.6859 8.6859 8.9641 8.9641 9.3274 9.3274 11.5193 11.5193 11.6825 11.6825 12.7032 12.7032 13.3095 13.3095 k = 0.2303 0.3989 0.3081 ( 3154 PWs) bands (ev): -0.8889 -0.8889 -0.4876 -0.4876 4.2750 4.2750 4.3389 4.3389 5.6710 5.6710 5.8900 5.8900 6.0299 6.0299 6.2800 6.2800 6.5564 6.5564 6.7348 6.7348 7.0264 7.0264 7.2337 7.2337 7.2956 7.2956 7.5257 7.5257 7.6705 7.6705 8.7075 8.7075 8.9843 8.9843 9.3365 9.3365 11.5260 11.5260 11.6850 11.6850 12.6363 12.6363 13.3307 13.3307 k = 0.2242 0.3884 0.3081 ( 3150 PWs) bands (ev): -0.9232 -0.9232 -0.5154 -0.5154 4.2924 4.2924 4.3477 4.3477 5.6890 5.6890 5.8771 5.8771 6.0420 6.0420 6.2810 6.2810 6.5534 6.5534 6.7280 6.7280 7.0583 7.0583 7.2605 7.2605 7.3057 7.3057 7.5530 7.5530 7.6854 7.6854 8.7310 8.7310 9.0041 9.0041 9.3437 9.3437 11.5359 11.5359 11.6904 11.6904 12.5701 12.5701 13.3484 13.3484 k = 0.2182 0.3779 0.3081 ( 3146 PWs) bands (ev): -0.9579 -0.9579 -0.5456 -0.5456 4.3126 4.3126 4.3588 4.3588 5.7030 5.7030 5.8644 5.8644 6.0543 6.0543 6.2812 6.2812 6.5512 6.5512 6.7215 6.7215 7.0874 7.0874 7.2859 7.2859 7.3185 7.3185 7.5837 7.5837 7.7037 7.7037 8.7559 8.7559 9.0230 9.0230 9.3494 9.3494 11.5483 11.5483 11.6987 11.6987 12.5067 12.5067 13.3609 13.3609 k = 0.2121 0.3674 0.3081 ( 3142 PWs) bands (ev): -0.9929 -0.9929 -0.5778 -0.5778 4.3354 4.3354 4.3724 4.3724 5.7131 5.7131 5.8521 5.8521 6.0666 6.0666 6.2810 6.2810 6.5502 6.5502 6.7155 6.7155 7.1131 7.1131 7.3027 7.3027 7.3402 7.3402 7.6172 7.6172 7.7264 7.7264 8.7819 8.7819 9.0405 9.0405 9.3540 9.3540 11.5628 11.5628 11.7101 11.7101 12.4482 12.4482 13.3678 13.3678 k = 0.2061 0.3569 0.3081 ( 3150 PWs) bands (ev): -1.0282 -1.0282 -0.6120 -0.6120 4.3599 4.3599 4.3885 4.3885 5.7194 5.7194 5.8403 5.8403 6.0786 6.0786 6.2805 6.2805 6.5503 6.5503 6.7104 6.7104 7.1354 7.1354 7.3116 7.3116 7.3686 7.3686 7.6534 7.6534 7.7549 7.7549 8.8088 8.8088 9.0560 9.0560 9.3580 9.3580 11.5785 11.5785 11.7246 11.7246 12.3958 12.3958 13.3690 13.3690 k = 0.2000 0.3464 0.3081 ( 3154 PWs) bands (ev): -1.0637 -1.0637 -0.6477 -0.6477 4.3852 4.3852 4.4078 4.4078 5.7223 5.7223 5.8292 5.8292 6.0900 6.0900 6.2800 6.2800 6.5515 6.5515 6.7062 6.7062 7.1547 7.1547 7.3173 7.3173 7.3971 7.3971 7.6927 7.6927 7.7896 7.7896 8.8362 8.8362 9.0688 9.0688 9.3618 9.3618 11.5946 11.5946 11.7423 11.7423 12.3509 12.3509 13.3650 13.3650 k = 0.1939 0.3359 0.3081 ( 3144 PWs) bands (ev): -1.0992 -1.0992 -0.6849 -0.6849 4.4104 4.4104 4.4307 4.4307 5.7221 5.7221 5.8187 5.8187 6.1004 6.1004 6.2800 6.2800 6.5538 6.5538 6.7031 6.7031 7.1714 7.1714 7.3217 7.3217 7.4226 7.4226 7.7357 7.7357 7.8307 7.8307 8.8640 8.8640 9.0787 9.0787 9.3656 9.3656 11.6102 11.6102 11.7632 11.7632 12.3150 12.3150 13.3562 13.3562 k = 0.1879 0.3254 0.3081 ( 3138 PWs) bands (ev): -1.1347 -1.1347 -0.7232 -0.7232 4.4352 4.4352 4.4570 4.4570 5.7194 5.7194 5.8088 5.8088 6.1096 6.1096 6.2807 6.2807 6.5573 6.5573 6.7011 6.7011 7.1860 7.1860 7.3252 7.3252 7.4438 7.4438 7.7828 7.7828 7.8774 7.8774 8.8920 8.8920 9.0852 9.0852 9.3695 9.3695 11.6242 11.6242 11.7873 11.7873 12.2892 12.2892 13.3430 13.3430 k = 0.1818 0.3149 0.3081 ( 3130 PWs) bands (ev): -1.1701 -1.1701 -0.7626 -0.7626 4.4604 4.4604 4.4854 4.4854 5.7148 5.7148 5.7994 5.7994 6.1171 6.1171 6.2828 6.2828 6.5618 6.5618 6.7003 6.7003 7.1986 7.1986 7.3281 7.3281 7.4605 7.4605 7.8342 7.8342 7.9291 7.9291 8.9202 8.9202 9.0883 9.0883 9.3735 9.3735 11.6356 11.6356 11.8146 11.8146 12.2749 12.2749 13.3259 13.3259 k = 0.1758 0.3044 0.3081 ( 3130 PWs) bands (ev): -1.2053 -1.2053 -0.8026 -0.8026 4.4866 4.4866 4.5144 4.5144 5.7088 5.7088 5.7905 5.7905 6.1225 6.1225 6.2865 6.2865 6.5673 6.5673 6.7007 6.7007 7.2096 7.2096 7.3304 7.3304 7.4731 7.4731 7.8892 7.8892 7.9849 7.9849 8.9483 8.9483 9.0884 9.0884 9.3772 9.3772 11.6436 11.6436 11.8448 11.8448 12.2730 12.2730 13.3048 13.3048 k = 0.1697 0.2939 0.3081 ( 3134 PWs) bands (ev): -1.2401 -1.2401 -0.8432 -0.8432 4.5143 4.5143 4.5433 4.5433 5.7019 5.7019 5.7820 5.7820 6.1256 6.1256 6.2920 6.2920 6.5736 6.5736 6.7023 6.7023 7.2189 7.2189 7.3321 7.3321 7.4822 7.4822 7.9474 7.9474 8.0441 8.0441 8.9766 8.9766 9.0858 9.0858 9.3801 9.3801 11.6476 11.6476 11.8776 11.8776 12.2839 12.2839 13.2796 13.2796 k = 0.1636 0.2834 0.3081 ( 3138 PWs) bands (ev): -1.2746 -1.2746 -0.8840 -0.8840 4.5431 4.5431 4.5715 4.5715 5.6945 5.6945 5.7741 5.7741 6.1264 6.1264 6.2995 6.2995 6.5806 6.5806 6.7050 6.7050 7.2269 7.2269 7.3334 7.3334 7.4887 7.4887 8.0082 8.0082 8.1058 8.1058 9.0048 9.0048 9.0812 9.0812 9.3821 9.3821 11.6478 11.6478 11.9127 11.9127 12.3076 12.3076 13.2491 13.2491 k = 0.1576 0.2729 0.3081 ( 3122 PWs) bands (ev): -1.3087 -1.3087 -0.9250 -0.9250 4.5727 4.5727 4.5990 4.5990 5.6866 5.6866 5.7673 5.7673 6.1253 6.1253 6.3089 6.3089 6.5885 6.5885 6.7089 6.7089 7.2335 7.2335 7.3343 7.3343 7.4931 7.4931 8.0712 8.0712 8.1693 8.1693 9.0320 9.0320 9.0763 9.0763 9.3829 9.3829 11.6446 11.6446 11.9493 11.9493 12.3435 12.3435 13.2112 13.2112 k = 0.1515 0.2624 0.3081 ( 3122 PWs) bands (ev): -1.3421 -1.3421 -0.9658 -0.9658 4.6015 4.6015 4.6268 4.6268 5.6783 5.6783 5.7620 5.7620 6.1224 6.1224 6.3196 6.3196 6.5968 6.5968 6.7138 6.7138 7.2389 7.2389 7.3347 7.3347 7.4956 7.4956 8.1359 8.1359 8.2336 8.2336 9.0500 9.0500 9.0802 9.0802 9.3824 9.3824 11.6386 11.6386 11.9864 11.9864 12.3907 12.3907 13.1649 13.1649 k = 0.1455 0.2519 0.3081 ( 3130 PWs) bands (ev): -1.3749 -1.3749 -1.0064 -1.0064 4.6270 4.6270 4.6569 4.6569 5.6692 5.6692 5.7587 5.7587 6.1181 6.1181 6.3313 6.3313 6.6056 6.6056 6.7198 6.7198 7.2430 7.2430 7.3347 7.3347 7.4968 7.4968 8.2020 8.2020 8.2977 8.2977 9.0474 9.0474 9.1053 9.1053 9.3807 9.3807 11.6305 11.6305 12.0225 12.0225 12.4482 12.4482 13.1141 13.1141 k = 0.1394 0.2414 0.3081 ( 3130 PWs) bands (ev): -1.4070 -1.4070 -1.0465 -1.0465 4.6477 4.6477 4.6904 4.6904 5.6594 5.6594 5.7579 5.7579 6.1129 6.1129 6.3438 6.3438 6.6149 6.6149 6.7267 6.7267 7.2460 7.2460 7.3343 7.3343 7.4967 7.4967 8.2691 8.2691 8.3609 8.3609 9.0382 9.0382 9.1385 9.1385 9.3783 9.3783 11.6209 11.6209 12.0558 12.0558 12.5151 12.5151 13.0649 13.0649 k = 0.1333 0.2309 0.3081 ( 3122 PWs) bands (ev): -1.4383 -1.4383 -1.0860 -1.0860 4.6639 4.6639 4.7268 4.7268 5.6486 5.6486 5.7598 5.7598 6.1069 6.1069 6.3567 6.3567 6.6245 6.6245 6.7345 6.7345 7.2480 7.2480 7.3336 7.3336 7.4955 7.4955 8.3367 8.3367 8.4220 8.4220 9.0274 9.0274 9.1758 9.1758 9.3759 9.3759 11.6103 11.6103 12.0836 12.0836 12.5904 12.5904 13.0222 13.0222 k = 0.1273 0.2204 0.3081 ( 3122 PWs) bands (ev): -1.4687 -1.4687 -1.1248 -1.1248 4.6763 4.6763 4.7651 4.7651 5.6371 5.6371 5.7643 5.7643 6.1005 6.1005 6.3696 6.3696 6.6343 6.6343 6.7432 6.7432 7.2490 7.2490 7.3326 7.3326 7.4934 7.4934 8.4038 8.4038 8.4802 8.4802 9.0160 9.0160 9.2170 9.2170 9.3747 9.3747 11.5988 11.5988 12.1031 12.1031 12.6732 12.6732 12.9899 12.9899 k = 0.1212 0.2099 0.3081 ( 3122 PWs) bands (ev): -1.4982 -1.4982 -1.1625 -1.1625 4.6852 4.6852 4.8049 4.8049 5.6249 5.6249 5.7713 5.7713 6.0938 6.0938 6.3825 6.3825 6.6443 6.6443 6.7525 6.7525 7.2491 7.2491 7.3313 7.3313 7.4903 7.4903 8.4692 8.4692 8.5351 8.5351 9.0044 9.0044 9.2622 9.2622 9.3765 9.3765 11.5867 11.5867 12.1111 12.1111 12.7625 12.7625 12.9703 12.9703 k = 0.1152 0.1994 0.3081 ( 3118 PWs) bands (ev): -1.5267 -1.5267 -1.1993 -1.1993 4.6910 4.6910 4.8458 4.8458 5.6122 5.6122 5.7804 5.7804 6.0871 6.0871 6.3949 6.3949 6.6545 6.6545 6.7624 6.7624 7.2485 7.2485 7.3298 7.3298 7.4864 7.4864 8.5308 8.5308 8.5864 8.5864 8.9929 8.9929 9.3098 9.3098 9.3850 9.3850 11.5740 11.5740 12.1056 12.1056 12.8563 12.8563 12.9612 12.9612 k = 0.1091 0.1890 0.3081 ( 3114 PWs) bands (ev): -1.5540 -1.5540 -1.2348 -1.2348 4.6940 4.6940 4.8877 4.8877 5.5993 5.5993 5.7913 5.7913 6.0804 6.0804 6.4067 6.4067 6.6647 6.6647 6.7729 6.7729 7.2473 7.2473 7.3281 7.3281 7.4816 7.4816 8.5859 8.5859 8.6349 8.6349 8.9817 8.9817 9.3531 9.3531 9.4093 9.4093 11.5609 11.5609 12.0860 12.0860 12.9314 12.9314 12.9658 12.9658 k = 0.1030 0.1785 0.3081 ( 3118 PWs) bands (ev): -1.5803 -1.5803 -1.2691 -1.2691 4.6945 4.6945 4.9302 4.9302 5.5864 5.5864 5.8036 5.8036 6.0739 6.0739 6.4176 6.4176 6.6748 6.6748 6.7837 6.7837 7.2458 7.2458 7.3261 7.3261 7.4759 7.4759 8.6321 8.6321 8.6807 8.6807 8.9709 8.9709 9.3853 9.3853 9.4585 9.4585 11.5473 11.5473 12.0535 12.0535 12.9043 12.9043 13.0316 13.0316 k = 0.0970 0.1680 0.3081 ( 3114 PWs) bands (ev): -1.6053 -1.6053 -1.3019 -1.3019 4.6927 4.6927 4.9731 4.9731 5.5735 5.5735 5.8167 5.8167 6.0678 6.0678 6.4276 6.4276 6.6849 6.6849 6.7948 6.7948 7.2439 7.2439 7.3241 7.3241 7.4695 7.4695 8.6693 8.6693 8.7222 8.7222 8.9607 8.9607 9.4179 9.4179 9.5232 9.5232 11.5332 11.5332 12.0105 12.0105 12.8592 12.8592 13.0823 13.0823 k = 0.0909 0.1575 0.3081 ( 3118 PWs) bands (ev): -1.6291 -1.6291 -1.3332 -1.3332 4.6892 4.6892 5.0162 5.0162 5.5610 5.5610 5.8303 5.8303 6.0621 6.0621 6.4364 6.4364 6.6948 6.6948 6.8060 6.8060 7.2420 7.2420 7.3219 7.3219 7.4622 7.4622 8.6990 8.6990 8.7565 8.7565 8.9509 8.9509 9.4600 9.4600 9.5958 9.5958 11.5186 11.5186 11.9595 11.9595 12.8080 12.8080 13.1390 13.1390 k = 0.0848 0.1470 0.3081 ( 3114 PWs) bands (ev): -1.6516 -1.6516 -1.3629 -1.3629 4.6843 4.6843 5.0592 5.0592 5.5488 5.5488 5.8440 5.8440 6.0570 6.0570 6.4438 6.4438 6.7046 6.7046 6.8173 6.8173 7.2403 7.2403 7.3196 7.3196 7.4542 7.4542 8.7229 8.7229 8.7820 8.7820 8.9417 8.9417 9.5143 9.5143 9.6736 9.6736 11.5033 11.5033 11.9028 11.9028 12.7527 12.7527 13.2022 13.2022 k = 0.0788 0.1365 0.3081 ( 3114 PWs) bands (ev): -1.6727 -1.6727 -1.3909 -1.3909 4.6783 4.6783 5.1018 5.1018 5.5372 5.5372 5.8573 5.8573 6.0525 6.0525 6.4499 6.4499 6.7141 6.7141 6.8286 6.8286 7.2388 7.2388 7.3172 7.3172 7.4455 7.4455 8.7421 8.7421 8.7989 8.7989 8.9328 8.9328 9.5808 9.5808 9.7554 9.7554 11.4873 11.4873 11.8423 11.8423 12.6938 12.6938 13.2689 13.2689 k = 0.0727 0.1260 0.3081 ( 3110 PWs) bands (ev): -1.6925 -1.6925 -1.4172 -1.4172 4.6715 4.6715 5.1437 5.1437 5.5261 5.5261 5.8700 5.8700 6.0488 6.0488 6.4544 6.4544 6.7233 6.7233 6.8396 6.8396 7.2380 7.2380 7.3148 7.3148 7.4362 7.4362 8.7575 8.7575 8.8088 8.8088 8.9241 8.9241 9.6583 9.6583 9.8401 9.8401 11.4704 11.4704 11.7792 11.7792 12.6317 12.6317 13.3361 13.3361 k = 0.0667 0.1155 0.3081 ( 3106 PWs) bands (ev): -1.7108 -1.7108 -1.4416 -1.4416 4.6642 4.6642 5.1846 5.1846 5.5158 5.5158 5.8817 5.8817 6.0459 6.0459 6.4573 6.4573 6.7321 6.7321 6.8504 6.8504 7.2378 7.2378 7.3123 7.3123 7.4262 7.4262 8.7695 8.7695 8.8135 8.8135 8.9156 8.9156 9.7448 9.7448 9.9269 9.9269 11.4523 11.4523 11.7147 11.7147 12.5669 12.5669 13.4002 13.4002 k = 0.0606 0.1050 0.3081 ( 3106 PWs) bands (ev): -1.7276 -1.7276 -1.4640 -1.4640 4.6567 4.6567 5.2240 5.2240 5.5063 5.5063 5.8922 5.8922 6.0439 6.0439 6.4587 6.4587 6.7404 6.7404 6.8607 6.8607 7.2384 7.2384 7.3099 7.3099 7.4157 7.4157 8.7784 8.7784 8.8150 8.8150 8.9074 8.9074 9.8385 9.8385 10.0151 10.0151 11.4325 11.4325 11.6493 11.6493 12.5000 12.5000 13.4571 13.4571 k = 0.0545 0.0945 0.3081 ( 3110 PWs) bands (ev): -1.7430 -1.7430 -1.4845 -1.4845 4.6493 4.6493 5.2615 5.2615 5.4978 5.4978 5.9013 5.9013 6.0428 6.0428 6.4586 6.4586 6.7482 6.7482 6.8704 6.8704 7.2399 7.2399 7.3074 7.3074 7.4047 7.4047 8.7843 8.7843 8.8148 8.8148 8.8997 8.8997 9.9376 9.9376 10.1039 10.1039 11.4107 11.4107 11.5836 11.5836 12.4318 12.4318 13.5026 13.5026 k = 0.0485 0.0840 0.3081 ( 3114 PWs) bands (ev): -1.7568 -1.7568 -1.5030 -1.5030 4.6420 4.6420 5.2967 5.2967 5.4902 5.4902 5.9089 5.9089 6.0426 6.0426 6.4572 6.4572 6.7554 6.7554 6.8796 6.8796 7.2425 7.2425 7.3051 7.3051 7.3933 7.3933 8.7869 8.7869 8.8144 8.8144 8.8928 8.8928 10.0404 10.0404 10.1928 10.1928 11.3861 11.3861 11.5179 11.5179 12.3634 12.3634 13.5330 13.5330 k = 0.0424 0.0735 0.3081 ( 3108 PWs) bands (ev): -1.7690 -1.7690 -1.5195 -1.5195 4.6353 4.6353 5.3290 5.3290 5.4839 5.4839 5.9151 5.9151 6.0432 6.0432 6.4548 6.4548 6.7619 6.7619 6.8879 6.8879 7.2461 7.2461 7.3030 7.3030 7.3817 7.3817 8.7866 8.7866 8.8145 8.8145 8.8869 8.8869 10.1455 10.1455 10.2808 10.2808 11.3580 11.3580 11.4525 11.4525 12.2963 12.2963 13.5468 13.5468 k = 0.0364 0.0630 0.3081 ( 3112 PWs) bands (ev): -1.7797 -1.7797 -1.5338 -1.5338 4.6291 4.6291 5.3576 5.3576 5.4791 5.4791 5.9199 5.9199 6.0443 6.0443 6.4516 6.4516 6.7677 6.7677 6.8954 6.8954 7.2508 7.2508 7.3010 7.3010 7.3698 7.3698 8.7843 8.7843 8.8149 8.8149 8.8822 8.8822 10.2512 10.2512 10.3673 10.3673 11.3253 11.3253 11.3877 11.3877 12.2323 12.2323 13.5457 13.5457 k = 0.0303 0.0525 0.3081 ( 3110 PWs) bands (ev): -1.7887 -1.7887 -1.5459 -1.5459 4.6237 4.6237 5.3819 5.3819 5.4760 5.4760 5.9236 5.9236 6.0458 6.0458 6.4479 6.4479 6.7728 6.7728 6.9020 6.9020 7.2566 7.2566 7.2992 7.2992 7.3579 7.3579 8.7810 8.7810 8.8152 8.8152 8.8787 8.8787 10.3560 10.3560 10.4513 10.4513 11.2872 11.2872 11.3240 11.3240 12.1733 12.1733 13.5341 13.5341 k = 0.0242 0.0420 0.3081 ( 3112 PWs) bands (ev): -1.7962 -1.7962 -1.5559 -1.5559 4.6191 4.6191 5.4008 5.4008 5.4752 5.4752 5.9262 5.9262 6.0475 6.0475 6.4442 6.4442 6.7770 6.7770 6.9075 6.9075 7.2634 7.2634 7.2977 7.2977 7.3460 7.3460 8.7775 8.7775 8.8152 8.8152 8.8761 8.8761 10.4577 10.4577 10.5317 10.5317 11.2426 11.2426 11.2626 11.2626 12.1215 12.1215 13.5169 13.5169 k = 0.0182 0.0315 0.3081 ( 3118 PWs) bands (ev): -1.8020 -1.8020 -1.5637 -1.5637 4.6154 4.6154 5.4140 5.4140 5.4767 5.4767 5.9280 5.9280 6.0490 6.0490 6.4408 6.4408 6.7803 6.7803 6.9118 6.9118 7.2711 7.2711 7.2965 7.2965 7.3342 7.3342 8.7744 8.7744 8.8150 8.8150 8.8745 8.8745 10.5529 10.5529 10.6064 10.6064 11.1919 11.1919 11.2056 11.2056 12.0790 12.0790 13.4990 13.4990 k = 0.0121 0.0210 0.3081 ( 3118 PWs) bands (ev): -1.8061 -1.8061 -1.5693 -1.5693 4.6127 4.6127 5.4217 5.4217 5.4798 5.4798 5.9292 5.9292 6.0503 6.0503 6.4381 6.4381 6.7827 6.7827 6.9150 6.9150 7.2794 7.2794 7.2957 7.2957 7.3228 7.3228 8.7719 8.7719 8.8147 8.8147 8.8734 8.8734 10.6359 10.6359 10.6724 10.6724 11.1411 11.1411 11.1537 11.1537 12.0475 12.0475 13.4839 13.4839 k = 0.0061 0.0105 0.3081 ( 3134 PWs) bands (ev): -1.8086 -1.8086 -1.5727 -1.5727 4.6111 4.6111 5.4253 5.4253 5.4827 5.4827 5.9298 5.9298 6.0510 6.0510 6.4364 6.4364 6.7841 6.7841 6.9169 6.9169 7.2877 7.2877 7.2959 7.2959 7.3120 7.3120 8.7704 8.7704 8.8144 8.8144 8.8729 8.8729 10.6953 10.6953 10.7231 10.7231 11.1009 11.1009 11.1119 11.1119 12.0282 12.0282 13.4739 13.4739 k = 0.0000 0.0000 0.3081 ( 3134 PWs) bands (ev): -1.8094 -1.8094 -1.5738 -1.5738 4.6105 4.6105 5.4264 5.4264 5.4838 5.4838 5.9300 5.9300 6.0513 6.0513 6.4358 6.4358 6.7846 6.7846 6.9175 6.9175 7.2915 7.2915 7.2987 7.2987 7.3046 7.3046 8.7698 8.7698 8.8144 8.8144 8.8727 8.8727 10.7173 10.7173 10.7442 10.7442 11.0845 11.0845 11.0949 11.0949 12.0217 12.0217 13.4704 13.4704 k = 0.5000 0.2887 0.3081 ( 3144 PWs) bands (ev): -0.8635 -0.8635 -0.2611 -0.2611 3.6423 3.6423 4.3294 4.3294 5.8133 5.8133 6.0918 6.0918 6.1635 6.1635 6.2115 6.2115 6.5772 6.5772 6.8037 6.8037 7.0225 7.0225 7.0472 7.0472 7.4880 7.4880 7.5346 7.5346 7.6863 7.6863 7.7645 7.7645 10.1178 10.1178 10.1610 10.1610 10.2685 10.2685 12.4815 12.4815 13.0887 13.0887 13.3789 13.3789 k = 0.5000 0.2887 0.2962 ( 3144 PWs) bands (ev): -0.8631 -0.8631 -0.2618 -0.2618 3.6435 3.6435 4.3303 4.3303 5.8127 5.8127 6.0873 6.0873 6.1674 6.1674 6.2124 6.2124 6.5772 6.5772 6.8037 6.8037 7.0209 7.0209 7.0486 7.0486 7.4872 7.4872 7.5350 7.5350 7.6878 7.6878 7.7643 7.7643 10.0922 10.0922 10.1274 10.1274 10.3209 10.3209 12.4835 12.4835 13.0888 13.0888 13.3820 13.3820 k = 0.5000 0.2887 0.2844 ( 3144 PWs) bands (ev): -0.8621 -0.8621 -0.2641 -0.2641 3.6471 3.6471 4.3330 4.3330 5.8109 5.8109 6.0761 6.0761 6.1765 6.1765 6.2153 6.2153 6.5776 6.5776 6.8035 6.8035 7.0170 7.0170 7.0518 7.0518 7.4850 7.4850 7.5362 7.5362 7.6921 7.6921 7.7636 7.7636 10.0067 10.0067 10.1103 10.1103 10.4036 10.4036 12.4894 12.4894 13.0889 13.0889 13.3914 13.3914 k = 0.5000 0.2887 0.2725 ( 3144 PWs) bands (ev): -0.8604 -0.8604 -0.2678 -0.2678 3.6530 3.6530 4.3375 4.3375 5.8077 5.8077 6.0615 6.0615 6.1863 6.1863 6.2214 6.2214 6.5781 6.5781 6.8032 6.8032 7.0118 7.0118 7.0560 7.0560 7.4816 7.4816 7.5382 7.5382 7.6989 7.6989 7.7627 7.7627 9.9104 9.9104 10.0900 10.0900 10.4873 10.4873 12.4987 12.4987 13.0891 13.0891 13.4071 13.4071 k = 0.5000 0.2887 0.2607 ( 3152 PWs) bands (ev): -0.8580 -0.8580 -0.2729 -0.2729 3.6611 3.6611 4.3438 4.3438 5.8034 5.8034 6.0455 6.0455 6.1939 6.1939 6.2313 6.2313 6.5788 6.5788 6.8028 6.8028 7.0058 7.0058 7.0604 7.0604 7.4772 7.4772 7.5406 7.5406 7.7074 7.7074 7.7623 7.7623 9.8112 9.8112 10.0630 10.0630 10.5680 10.5680 12.5110 12.5110 13.0894 13.0894 13.4293 13.4293 k = 0.5000 0.2887 0.2488 ( 3152 PWs) bands (ev): -0.8549 -0.8549 -0.2794 -0.2794 3.6711 3.6711 4.3521 4.3521 5.7980 5.7980 6.0290 6.0290 6.1991 6.1991 6.2445 6.2445 6.5798 6.5798 6.8024 6.8024 6.9995 6.9995 7.0650 7.0650 7.4722 7.4722 7.5435 7.5435 7.7159 7.7159 7.7637 7.7637 9.7109 9.7109 10.0295 10.0295 10.6446 10.6446 12.5254 12.5254 13.0897 13.0897 13.4581 13.4581 k = 0.5000 0.2887 0.2370 ( 3162 PWs) bands (ev): -0.8512 -0.8512 -0.2873 -0.2873 3.6830 3.6830 4.3623 4.3623 5.7916 5.7916 6.0123 6.0123 6.2027 6.2027 6.2595 6.2595 6.5809 6.5809 6.8019 6.8019 6.9930 6.9930 7.0694 7.0694 7.4668 7.4668 7.5466 7.5466 7.7221 7.7221 7.7693 7.7693 9.6102 9.6102 9.9901 9.9901 10.7163 10.7163 12.5412 12.5412 13.0901 13.0901 13.4934 13.4934 k = 0.5000 0.2887 0.2251 ( 3160 PWs) bands (ev): -0.8468 -0.8468 -0.2963 -0.2963 3.6965 3.6965 4.3745 4.3745 5.7841 5.7841 5.9958 5.9958 6.2054 6.2054 6.2752 6.2752 6.5823 6.5823 6.8014 6.8014 6.9865 6.9865 7.0738 7.0738 7.4612 7.4612 7.5498 7.5498 7.7241 7.7241 7.7810 7.7810 9.5099 9.5099 9.9456 9.9456 10.7828 10.7828 12.5576 12.5576 13.0905 13.0905 13.5280 13.5280 k = 0.5000 0.2887 0.2133 ( 3154 PWs) bands (ev): -0.8418 -0.8418 -0.3066 -0.3066 3.7112 3.7112 4.3887 4.3887 5.7757 5.7757 5.9798 5.9798 6.2077 6.2077 6.2909 6.2909 6.5838 6.5838 6.8010 6.8010 6.9800 6.9800 7.0781 7.0781 7.4556 7.4556 7.5530 7.5530 7.7225 7.7225 7.7981 7.7981 9.4105 9.4105 9.8965 9.8965 10.8437 10.8437 12.5741 12.5741 13.0909 13.0909 13.5306 13.5306 k = 0.5000 0.2887 0.2014 ( 3154 PWs) bands (ev): -0.8361 -0.8361 -0.3178 -0.3178 3.7269 3.7269 4.4050 4.4050 5.7664 5.7664 5.9641 5.9641 6.2095 6.2095 6.3064 6.3064 6.5856 6.5856 6.8005 6.8005 6.9737 6.9737 7.0824 7.0824 7.4500 7.4500 7.5558 7.5558 7.7189 7.7189 7.8190 7.8190 9.3125 9.3125 9.8437 9.8437 10.8990 10.8990 12.5899 12.5899 13.0914 13.0914 13.5302 13.5302 k = 0.5000 0.2887 0.1896 ( 3146 PWs) bands (ev): -0.8298 -0.8298 -0.3300 -0.3300 3.7434 3.7434 4.4233 4.4233 5.7562 5.7562 5.9490 5.9490 6.2109 6.2109 6.3213 6.3213 6.5875 6.5875 6.8000 6.8000 6.9677 6.9677 7.0867 7.0867 7.4445 7.4445 7.5582 7.5582 7.7144 7.7144 7.8427 7.8427 9.2166 9.2166 9.7879 9.7879 10.9485 10.9485 12.6048 12.6048 13.0918 13.0918 13.5292 13.5292 k = 0.5000 0.2887 0.1777 ( 3144 PWs) bands (ev): -0.8229 -0.8229 -0.3431 -0.3431 3.7601 3.7601 4.4437 4.4437 5.7451 5.7451 5.9345 5.9345 6.2119 6.2119 6.3355 6.3355 6.5897 6.5897 6.7992 6.7992 6.9622 6.9622 7.0910 7.0910 7.4392 7.4392 7.5599 7.5599 7.7094 7.7094 7.8688 7.8688 9.1231 9.1231 9.7295 9.7295 10.9925 10.9925 12.6185 12.6185 13.0922 13.0922 13.5283 13.5283 k = 0.5000 0.2887 0.1659 ( 3140 PWs) bands (ev): -0.8154 -0.8154 -0.3569 -0.3569 3.7769 3.7769 4.4662 4.4662 5.7333 5.7333 5.9207 5.9207 6.2126 6.2126 6.3489 6.3489 6.5919 6.5919 6.7983 6.7983 6.9573 6.9573 7.0956 7.0956 7.4341 7.4341 7.5606 7.5606 7.7045 7.7045 7.8970 7.8970 9.0326 9.0326 9.6694 9.6694 11.0311 11.0311 12.6309 12.6309 13.0925 13.0925 13.5283 13.5283 k = 0.5000 0.2887 0.1540 ( 3136 PWs) bands (ev): -0.8074 -0.8074 -0.3713 -0.3713 3.7935 3.7935 4.4905 4.4905 5.7206 5.7206 5.9075 5.9075 6.2130 6.2130 6.3614 6.3614 6.5943 6.5943 6.7969 6.7969 6.9532 6.9532 7.1005 7.1005 7.4292 7.4292 7.5602 7.5602 7.6999 7.6999 7.9270 7.9270 8.9456 8.9456 9.6080 9.6080 11.0647 11.0647 12.6419 12.6419 13.0928 13.0928 13.5295 13.5295 k = 0.5000 0.2887 0.1422 ( 3136 PWs) bands (ev): -0.7988 -0.7988 -0.3861 -0.3861 3.8095 3.8095 4.5166 4.5166 5.7072 5.7072 5.8951 5.8951 6.2130 6.2130 6.3730 6.3730 6.5968 6.5968 6.7950 6.7950 6.9500 6.9500 7.1057 7.1057 7.4246 7.4246 7.5584 7.5584 7.6957 7.6957 7.9586 7.9586 8.8626 8.8626 9.5460 9.5460 11.0935 11.0935 12.6516 12.6516 13.0930 13.0930 13.5321 13.5321 k = 0.5000 0.2887 0.1303 ( 3130 PWs) bands (ev): -0.7898 -0.7898 -0.4012 -0.4012 3.8248 3.8248 4.5442 4.5442 5.6930 5.6930 5.8835 5.8835 6.2128 6.2128 6.3837 6.3837 6.5993 6.5993 6.7926 6.7926 6.9478 6.9478 7.1115 7.1115 7.4202 7.4202 7.5551 7.5551 7.6921 7.6921 7.9917 7.9917 8.7841 8.7841 9.4838 9.4838 11.1180 11.1180 12.6601 12.6601 13.0932 13.0932 13.5361 13.5361 k = 0.5000 0.2887 0.1185 ( 3126 PWs) bands (ev): -0.7804 -0.7804 -0.4166 -0.4166 3.8391 3.8391 4.5729 4.5729 5.6781 5.6781 5.8727 5.8727 6.2124 6.2124 6.3933 6.3933 6.6020 6.6020 6.7895 6.7895 6.9465 6.9465 7.1180 7.1180 7.4161 7.4161 7.5503 7.5503 7.6891 7.6891 8.0259 8.0259 8.7107 8.7107 9.4220 9.4220 11.1387 11.1387 12.6674 12.6674 13.0933 13.0933 13.5414 13.5414 k = 0.5000 0.2887 0.1066 ( 3130 PWs) bands (ev): -0.7707 -0.7707 -0.4319 -0.4319 3.8524 3.8524 4.6023 4.6023 5.6627 5.6627 5.8628 5.8628 6.2119 6.2119 6.4020 6.4020 6.6045 6.6045 6.7858 6.7858 6.9460 6.9460 7.1253 7.1253 7.4121 7.4121 7.5441 7.5441 7.6867 7.6867 8.0610 8.0610 8.6429 8.6429 9.3613 9.3613 11.1559 11.1559 12.6736 12.6736 13.0933 13.0933 13.5478 13.5478 k = 0.5000 0.2887 0.0948 ( 3124 PWs) bands (ev): -0.7607 -0.7607 -0.4471 -0.4471 3.8643 3.8643 4.6319 4.6319 5.6469 5.6469 5.8538 5.8538 6.2113 6.2113 6.4097 6.4097 6.6071 6.6071 6.7817 6.7817 6.9463 6.9463 7.1333 7.1333 7.4085 7.4085 7.5366 7.5366 7.6847 7.6847 8.0966 8.0966 8.5811 8.5811 9.3021 9.3021 11.1701 11.1701 12.6789 12.6789 13.0933 13.0933 13.5548 13.5548 k = 0.5000 0.2887 0.0829 ( 3114 PWs) bands (ev): -0.7507 -0.7507 -0.4620 -0.4620 3.8750 3.8750 4.6611 4.6611 5.6310 5.6310 5.8458 5.8458 6.2107 6.2107 6.4164 6.4164 6.6095 6.6095 6.7773 6.7773 6.9471 6.9471 7.1422 7.1422 7.4050 7.4050 7.5280 7.5280 7.6831 7.6831 8.1321 8.1321 8.5258 8.5258 9.2453 9.2453 11.1817 11.1817 12.6833 12.6833 13.0932 13.0932 13.5622 13.5622 k = 0.5000 0.2887 0.0711 ( 3120 PWs) bands (ev): -0.7408 -0.7408 -0.4762 -0.4762 3.8843 3.8843 4.6891 4.6891 5.6153 5.6153 5.8388 5.8388 6.2102 6.2102 6.4222 6.4222 6.6117 6.6117 6.7728 6.7728 6.9483 6.9483 7.1515 7.1515 7.4017 7.4017 7.5187 7.5187 7.6818 7.6818 8.1668 8.1668 8.4774 8.4774 9.1917 9.1917 11.1910 11.1910 12.6870 12.6870 13.0931 13.0931 13.5695 13.5695 k = 0.5000 0.2887 0.0592 ( 3120 PWs) bands (ev): -0.7312 -0.7312 -0.4894 -0.4894 3.8922 3.8922 4.7150 4.7150 5.6004 5.6004 5.8328 5.8328 6.2097 6.2097 6.4271 6.4271 6.6137 6.6137 6.7685 6.7685 6.9495 6.9495 7.1612 7.1612 7.3985 7.3985 7.5092 7.5092 7.6807 7.6807 8.1997 8.1997 8.4363 8.4363 9.1423 9.1423 11.1984 11.1984 12.6900 12.6900 13.0930 13.0930 13.5764 13.5764 k = 0.5000 0.2887 0.0474 ( 3126 PWs) bands (ev): -0.7223 -0.7223 -0.5014 -0.5014 3.8987 3.8987 4.7380 4.7380 5.5869 5.5869 5.8278 5.8278 6.2094 6.2094 6.4310 6.4310 6.6154 6.6154 6.7645 6.7645 6.9508 6.9508 7.1707 7.1707 7.3955 7.3955 7.5000 7.5000 7.6798 7.6798 8.2296 8.2296 8.4029 8.4029 9.0983 9.0983 11.2040 11.2040 12.6923 12.6923 13.0929 13.0929 13.5825 13.5825 k = 0.5000 0.2887 0.0355 ( 3122 PWs) bands (ev): -0.7146 -0.7146 -0.5117 -0.5117 3.9037 3.9037 4.7572 4.7572 5.5754 5.5754 5.8240 5.8240 6.2091 6.2091 6.4341 6.4341 6.6168 6.6168 6.7612 6.7612 6.9519 6.9519 7.1795 7.1795 7.3928 7.3928 7.4918 7.4918 7.6791 7.6791 8.2548 8.2548 8.3776 8.3776 9.0614 9.0614 11.2082 11.2082 12.6941 12.6941 13.0928 13.0928 13.5876 13.5876 k = 0.5000 0.2887 0.0237 ( 3118 PWs) bands (ev): -0.7084 -0.7084 -0.5196 -0.5196 3.9073 3.9073 4.7717 4.7717 5.5665 5.5665 5.8212 5.8212 6.2089 6.2089 6.4363 6.4363 6.6179 6.6179 6.7587 6.7587 6.9527 6.9527 7.1865 7.1865 7.3905 7.3905 7.4854 7.4854 7.6786 7.6786 8.2735 8.2735 8.3606 8.3606 9.0331 9.0331 11.2111 11.2111 12.6954 12.6954 13.0927 13.0927 13.5914 13.5914 k = 0.5000 0.2887 0.0118 ( 3118 PWs) bands (ev): -0.7045 -0.7045 -0.5246 -0.5246 3.9094 3.9094 4.7807 4.7807 5.5609 5.5609 5.8196 5.8196 6.2088 6.2088 6.4376 6.4376 6.6185 6.6185 6.7571 6.7571 6.9532 6.9532 7.1912 7.1912 7.3889 7.3889 7.4812 7.4812 7.6782 7.6782 8.2842 8.2842 8.3517 8.3517 9.0153 9.0153 11.2128 11.2128 12.6961 12.6961 13.0927 13.0927 13.5938 13.5938 k = 0.5000 0.2887-0.0000 ( 3118 PWs) bands (ev): -0.7031 -0.7031 -0.5264 -0.5264 3.9102 3.9102 4.7838 4.7838 5.5590 5.5590 5.8190 5.8190 6.2088 6.2088 6.4380 6.4380 6.6188 6.6188 6.7566 6.7566 6.9534 6.9534 7.1929 7.1929 7.3883 7.3883 7.4798 7.4798 7.6781 7.6781 8.2876 8.2876 8.3492 8.3492 9.0092 9.0092 11.2133 11.2133 12.6963 12.6963 13.0927 13.0927 13.5946 13.5946 k = 0.3333 0.5774-0.0000 ( 3132 PWs) bands (ev): -0.4561 -0.4561 -0.4492 -0.4492 4.5661 4.5661 4.5814 4.5814 5.0225 5.0225 5.8177 5.8177 6.0505 6.0505 6.0812 6.0812 6.5069 6.5069 6.6660 6.6660 7.0922 7.0922 7.0981 7.0981 7.2189 7.2189 7.5255 7.5255 7.5356 7.5356 8.1010 8.1010 8.1681 8.1681 9.4504 9.4504 11.9178 11.9178 12.7847 12.7847 12.8667 12.8667 13.1963 13.1963 k = 0.3333 0.5774 0.0118 ( 3135 PWs) bands (ev): -0.4560 -0.4560 -0.4491 -0.4491 4.5655 4.5655 4.5807 4.5807 5.0228 5.0228 5.8180 5.8180 6.0506 6.0506 6.0812 6.0812 6.5070 6.5070 6.6660 6.6660 7.0917 7.0917 7.0978 7.0978 7.2187 7.2187 7.5247 7.5247 7.5354 7.5354 8.1038 8.1038 8.1706 8.1706 9.4478 9.4478 11.9180 11.9180 12.7773 12.7773 12.8571 12.8571 13.2064 13.2064 k = 0.3333 0.5774 0.0237 ( 3144 PWs) bands (ev): -0.4559 -0.4559 -0.4490 -0.4490 4.5637 4.5637 4.5784 4.5784 5.0238 5.0238 5.8189 5.8189 6.0511 6.0511 6.0813 6.0813 6.5072 6.5072 6.6661 6.6661 7.0903 7.0903 7.0969 7.0969 7.2182 7.2182 7.5222 7.5222 7.5347 7.5347 8.1121 8.1121 8.1779 8.1779 9.4400 9.4400 11.9187 11.9187 12.7567 12.7567 12.8313 12.8313 13.2340 13.2340 k = 0.3333 0.5774 0.0355 ( 3144 PWs) bands (ev): -0.4556 -0.4556 -0.4487 -0.4487 4.5607 4.5607 4.5747 4.5747 5.0254 5.0254 5.8203 5.8203 6.0519 6.0519 6.0815 6.0815 6.5077 6.5077 6.6662 6.6662 7.0879 7.0879 7.0955 7.0955 7.2174 7.2174 7.5183 7.5183 7.5337 7.5337 8.1256 8.1256 8.1898 8.1898 9.4272 9.4272 11.9198 11.9198 12.7259 12.7259 12.7949 12.7949 13.2734 13.2734 k = 0.3333 0.5774 0.0474 ( 3138 PWs) bands (ev): -0.4552 -0.4552 -0.4484 -0.4484 4.5565 4.5565 4.5695 4.5695 5.0275 5.0275 5.8225 5.8225 6.0531 6.0531 6.0817 6.0817 6.5084 6.5084 6.6664 6.6664 7.0848 7.0848 7.0936 7.0936 7.2163 7.2163 7.5133 7.5133 7.5324 7.5324 8.1439 8.1439 8.2063 8.2063 9.4098 9.4098 11.9213 11.9213 12.6880 12.6880 12.7523 12.7523 13.3202 13.3202 k = 0.3333 0.5774 0.0592 ( 3138 PWs) bands (ev): -0.4546 -0.4546 -0.4479 -0.4479 4.5513 4.5513 4.5631 4.5631 5.0303 5.0303 5.8252 5.8252 6.0545 6.0545 6.0821 6.0821 6.5093 6.5093 6.6665 6.6665 7.0807 7.0807 7.0911 7.0911 7.2148 7.2148 7.5074 7.5074 7.5309 7.5309 8.1667 8.1667 8.2269 8.2269 9.3880 9.3880 11.9232 11.9232 12.6456 12.6456 12.7063 12.7063 13.3715 13.3715 k = 0.3333 0.5774 0.0711 ( 3138 PWs) bands (ev): -0.4540 -0.4540 -0.4474 -0.4474 4.5451 4.5451 4.5555 4.5555 5.0335 5.0335 5.8284 5.8284 6.0562 6.0562 6.0825 6.0825 6.5103 6.5103 6.6668 6.6668 7.0758 7.0758 7.0880 7.0880 7.2131 7.2131 7.5009 7.5009 7.5294 7.5294 8.1935 8.1935 8.2513 8.2513 9.3622 9.3622 11.9253 11.9253 12.6003 12.6003 12.6586 12.6586 13.4258 13.4258 k = 0.3333 0.5774 0.0829 ( 3138 PWs) bands (ev): -0.4533 -0.4533 -0.4469 -0.4469 4.5380 4.5380 4.5468 4.5468 5.0372 5.0372 5.8323 5.8323 6.0581 6.0581 6.0831 6.0831 6.5115 6.5115 6.6670 6.6670 7.0702 7.0702 7.0844 7.0844 7.2110 7.2110 7.4942 7.4942 7.5279 7.5279 8.2236 8.2236 8.2792 8.2792 9.3332 9.3332 11.9277 11.9277 12.5532 12.5532 12.6100 12.6100 13.4822 13.4822 k = 0.3333 0.5774 0.0948 ( 3114 PWs) bands (ev): -0.4526 -0.4526 -0.4462 -0.4462 4.5302 4.5302 4.5373 4.5373 5.0414 5.0414 5.8368 5.8368 6.0603 6.0603 6.0839 6.0839 6.5128 6.5128 6.6674 6.6674 7.0640 7.0640 7.0802 7.0802 7.2088 7.2088 7.4876 7.4876 7.5266 7.5266 8.2567 8.2567 8.3101 8.3101 9.3013 9.3013 11.9302 11.9302 12.5053 12.5053 12.5612 12.5612 13.5401 13.5401 k = 0.3333 0.5774 0.1066 ( 3120 PWs) bands (ev): -0.4517 -0.4517 -0.4455 -0.4455 4.5217 4.5217 4.5270 4.5270 5.0458 5.0458 5.8418 5.8418 6.0626 6.0626 6.0847 6.0847 6.5143 6.5143 6.6677 6.6677 7.0571 7.0571 7.0754 7.0754 7.2062 7.2062 7.4811 7.4811 7.5254 7.5254 8.2921 8.2921 8.3434 8.3434 9.2672 9.2672 11.9329 11.9329 12.4570 12.4570 12.5125 12.5125 13.5990 13.5990 k = 0.3333 0.5774 0.1185 ( 3120 PWs) bands (ev): -0.4508 -0.4508 -0.4447 -0.4447 4.5127 4.5127 4.5161 4.5161 5.0506 5.0506 5.8474 5.8474 6.0650 6.0650 6.0857 6.0857 6.5157 6.5157 6.6680 6.6680 7.0498 7.0498 7.0703 7.0703 7.2032 7.2032 7.4749 7.4749 7.5244 7.5244 8.3294 8.3294 8.3789 8.3789 9.2315 9.2315 11.9356 11.9356 12.4088 12.4088 12.4643 12.4643 13.6587 13.6587 k = 0.3333 0.5774 0.1303 ( 3114 PWs) bands (ev): -0.4499 -0.4499 -0.4439 -0.4439 4.5034 4.5034 4.5048 4.5048 5.0555 5.0555 5.8534 5.8534 6.0676 6.0676 6.0868 6.0868 6.5173 6.5173 6.6684 6.6684 7.0422 7.0422 7.0648 7.0648 7.2000 7.2000 7.4692 7.4692 7.5237 7.5237 8.3680 8.3680 8.4161 8.4161 9.1947 9.1947 11.9383 11.9383 12.3610 12.3610 12.4169 12.4169 13.7190 13.7190 k = 0.3333 0.5774 0.1422 ( 3114 PWs) bands (ev): -0.4489 -0.4489 -0.4431 -0.4431 4.4932 4.4932 4.4938 4.4938 5.0605 5.0605 5.8600 5.8600 6.0702 6.0702 6.0881 6.0881 6.5189 6.5189 6.6687 6.6687 7.0344 7.0344 7.0589 7.0589 7.1966 7.1966 7.4640 7.4640 7.5231 7.5231 8.4075 8.4075 8.4543 8.4543 9.1575 9.1575 11.9410 11.9410 12.3140 12.3140 12.3705 12.3705 13.7795 13.7795 k = 0.3333 0.5774 0.1540 ( 3117 PWs) bands (ev): -0.4479 -0.4479 -0.4423 -0.4423 4.4816 4.4816 4.4842 4.4842 5.0656 5.0656 5.8669 5.8669 6.0728 6.0728 6.0895 6.0895 6.5205 6.5205 6.6690 6.6690 7.0264 7.0264 7.0529 7.0529 7.1930 7.1930 7.4593 7.4593 7.5228 7.5228 8.4474 8.4474 8.4933 8.4933 9.1204 9.1204 11.9435 11.9435 12.2681 12.2681 12.3253 12.3253 13.8400 13.8400 k = 0.3333 0.5774 0.1659 ( 3123 PWs) bands (ev): -0.4469 -0.4469 -0.4415 -0.4415 4.4702 4.4702 4.4746 4.4746 5.0706 5.0706 5.8741 5.8741 6.0753 6.0753 6.0910 6.0910 6.5220 6.5220 6.6693 6.6693 7.0184 7.0184 7.0467 7.0467 7.1891 7.1891 7.4551 7.4551 7.5227 7.5227 8.4870 8.4870 8.5323 8.5323 9.0840 9.0840 11.9460 11.9460 12.2236 12.2236 12.2817 12.2817 13.9003 13.9003 k = 0.3333 0.5774 0.1777 ( 3117 PWs) bands (ev): -0.4460 -0.4460 -0.4406 -0.4406 4.4590 4.4590 4.4653 4.4653 5.0755 5.0755 5.8816 5.8816 6.0778 6.0778 6.0926 6.0926 6.5236 6.5236 6.6696 6.6696 7.0105 7.0105 7.0405 7.0405 7.1852 7.1852 7.4515 7.4515 7.5228 7.5228 8.5258 8.5258 8.5710 8.5710 9.0489 9.0489 11.9483 11.9483 12.1808 12.1808 12.2400 12.2400 13.9600 13.9600 k = 0.3333 0.5774 0.1896 ( 3123 PWs) bands (ev): -0.4450 -0.4450 -0.4398 -0.4398 4.4482 4.4482 4.4562 4.4562 5.0802 5.0802 5.8892 5.8892 6.0801 6.0801 6.0942 6.0942 6.5251 6.5251 6.6698 6.6698 7.0028 7.0028 7.0344 7.0344 7.1811 7.1811 7.4484 7.4484 7.5230 7.5230 8.5633 8.5633 8.6088 8.6088 9.0156 9.0156 11.9504 11.9504 12.1400 12.1400 12.2003 12.2003 14.0187 14.0187 k = 0.3333 0.5774 0.2014 ( 3129 PWs) bands (ev): -0.4441 -0.4441 -0.4391 -0.4391 4.4380 4.4380 4.4477 4.4477 5.0846 5.0846 5.8968 5.8968 6.0822 6.0822 6.0958 6.0958 6.5265 6.5265 6.6700 6.6700 6.9955 6.9955 7.0285 7.0285 7.1771 7.1771 7.4457 7.4457 7.5233 7.5233 8.5989 8.5989 8.6451 8.6451 8.9847 8.9847 11.9523 11.9523 12.1015 12.1015 12.1631 12.1631 14.0759 14.0759 k = 0.3333 0.5774 0.2133 ( 3129 PWs) bands (ev): -0.4433 -0.4433 -0.4384 -0.4384 4.4285 4.4285 4.4397 4.4397 5.0888 5.0888 5.9043 5.9043 6.0842 6.0842 6.0974 6.0974 6.5278 6.5278 6.6702 6.6702 6.9886 6.9886 7.0229 7.0229 7.1731 7.1731 7.4435 7.4435 7.5236 7.5236 8.6318 8.6318 8.6795 8.6795 8.9566 8.9566 11.9539 11.9539 12.0658 12.0658 12.1287 12.1287 14.1311 14.1311 k = 0.3333 0.5774 0.2251 ( 3123 PWs) bands (ev): -0.4425 -0.4425 -0.4377 -0.4377 4.4198 4.4198 4.4324 4.4324 5.0926 5.0926 5.9115 5.9115 6.0859 6.0859 6.0989 6.0989 6.5291 6.5291 6.6704 6.6704 6.9824 6.9824 7.0178 7.0178 7.1693 7.1693 7.4416 7.4416 7.5241 7.5241 8.6614 8.6614 8.7114 8.7114 8.9319 8.9319 11.9551 11.9551 12.0331 12.0331 12.0975 12.0975 14.1836 14.1836 k = 0.3333 0.5774 0.2370 ( 3123 PWs) bands (ev): -0.4418 -0.4418 -0.4371 -0.4371 4.4121 4.4121 4.4258 4.4258 5.0960 5.0960 5.9183 5.9183 6.0873 6.0873 6.1004 6.1004 6.5302 6.5302 6.6705 6.6705 6.9767 6.9767 7.0131 7.0131 7.1658 7.1658 7.4401 7.4401 7.5245 7.5245 8.6870 8.6870 8.7403 8.7403 8.9112 8.9112 11.9558 11.9558 12.0038 12.0038 12.0700 12.0700 14.2325 14.2325 k = 0.3333 0.5774 0.2488 ( 3117 PWs) bands (ev): -0.4412 -0.4412 -0.4366 -0.4366 4.4053 4.4053 4.4202 4.4202 5.0989 5.0989 5.9244 5.9244 6.0885 6.0885 6.1017 6.1017 6.5312 6.5312 6.6706 6.6706 6.9718 6.9718 7.0090 7.0090 7.1626 7.1626 7.4389 7.4389 7.5249 7.5249 8.7078 8.7078 8.7657 8.7657 8.8950 8.8950 11.9559 11.9559 11.9783 11.9783 12.0465 12.0465 14.2768 14.2768 k = 0.3333 0.5774 0.2607 ( 3123 PWs) bands (ev): -0.4406 -0.4406 -0.4361 -0.4361 4.3997 4.3997 4.4154 4.4154 5.1014 5.1014 5.9296 5.9296 6.0894 6.0894 6.1028 6.1028 6.5319 6.5319 6.6707 6.6707 6.9676 6.9676 7.0055 7.0055 7.1598 7.1598 7.4379 7.4379 7.5252 7.5252 8.7233 8.7233 8.7872 8.7872 8.8835 8.8835 11.9554 11.9554 11.9570 11.9570 12.0274 12.0274 14.3155 14.3155 k = 0.3333 0.5774 0.2725 ( 3129 PWs) bands (ev): -0.4402 -0.4402 -0.4358 -0.4358 4.3953 4.3953 4.4116 4.4116 5.1033 5.1033 5.9339 5.9339 6.0901 6.0901 6.1036 6.1036 6.5326 6.5326 6.6707 6.6707 6.9643 6.9643 7.0027 7.0027 7.1576 7.1576 7.4372 7.4372 7.5255 7.5255 8.7337 8.7337 8.8043 8.8043 8.8766 8.8766 11.9400 11.9400 11.9541 11.9541 12.0132 12.0132 14.3473 14.3473 k = 0.3333 0.5774 0.2844 ( 3129 PWs) bands (ev): -0.4399 -0.4399 -0.4356 -0.4356 4.3921 4.3921 4.4089 4.4089 5.1047 5.1047 5.9371 5.9371 6.0906 6.0906 6.1043 6.1043 6.5330 6.5330 6.6707 6.6707 6.9619 6.9619 7.0007 7.0007 7.1559 7.1559 7.4367 7.4367 7.5257 7.5257 8.7396 8.7396 8.8168 8.8168 8.8732 8.8732 11.9277 11.9277 11.9523 11.9523 12.0036 12.0036 14.3710 14.3710 k = 0.3333 0.5774 0.2962 ( 3120 PWs) bands (ev): -0.4398 -0.4398 -0.4354 -0.4354 4.3902 4.3902 4.4073 4.4073 5.1055 5.1055 5.9391 5.9391 6.0909 6.0909 6.1047 6.1047 6.5333 6.5333 6.6708 6.6708 6.9605 6.9605 6.9995 6.9995 7.1549 7.1549 7.4365 7.4365 7.5258 7.5258 8.7425 8.7425 8.8244 8.8244 8.8719 8.8719 11.9202 11.9202 11.9507 11.9507 11.9984 11.9984 14.3858 14.3858 k = 0.3333 0.5774 0.3081 ( 3120 PWs) bands (ev): -0.4397 -0.4397 -0.4354 -0.4354 4.3895 4.3895 4.4067 4.4067 5.1058 5.1058 5.9398 5.9398 6.0909 6.0909 6.1048 6.1048 6.5334 6.5334 6.6708 6.6708 6.9600 6.9600 6.9991 6.9991 7.1546 7.1546 7.4364 7.4364 7.5259 7.5259 8.7433 8.7433 8.8270 8.8270 8.8717 8.8717 11.9177 11.9177 11.9501 11.9501 11.9967 11.9967 14.3907 14.3907 Writing output data file ZrxCuPx2.save init_run : 0.19s CPU 0.36s WALL ( 1 calls) electrons : 124.83s CPU 127.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 124.82s CPU 127.27s 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 : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 349 calls) cegterg : 112.91s CPU 114.50s WALL ( 454 calls) Called by sum_band: Called by *egterg: h_psi : 60.02s CPU 61.21s WALL ( 7931 calls) s_psi : 4.92s CPU 4.84s WALL ( 7931 calls) g_psi : 0.14s CPU 0.17s WALL ( 7128 calls) cdiaghg : 45.77s CPU 46.41s WALL ( 7477 calls) cegterg:over : 4.16s CPU 4.17s WALL ( 7128 calls) cegterg:upda : 3.34s CPU 3.37s WALL ( 7128 calls) cegterg:last : 1.81s CPU 1.87s WALL ( 1302 calls) cdiaghg:chol : 2.36s CPU 2.55s WALL ( 7477 calls) cdiaghg:inve : 1.50s CPU 1.54s WALL ( 7477 calls) cdiaghg:para : 2.71s CPU 2.71s WALL ( 14954 calls) Called by h_psi: h_psi:vloc : 49.64s CPU 50.47s WALL ( 7931 calls) h_psi:vnl : 10.21s CPU 10.59s WALL ( 7931 calls) add_vuspsi : 5.63s CPU 5.80s WALL ( 7931 calls) General routines calbec : 4.55s CPU 4.77s WALL ( 7931 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 47.02s CPU 47.68s WALL ( 751672 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.21s WALL ( 698 calls) Parallel routines fft_scatter : 17.85s CPU 17.98s WALL ( 751695 calls) PWSCF : 2m18.24s CPU 2m33.75s WALL This run was terminated on: 17:42:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=