Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:31 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: ./Zr2SbP.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 1975 1488 229 Max 24 21 6 2000 1504 246 Sum 859 721 211 71661 53825 8587 bravais-lattice index = 14 lattice parameter (alat) = 7.2112 a.u. unit-cell volume = 1126.7611 (a.u.)^3 number of atoms/cell = 8 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 = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.211194 celldm(2)= 1.000000 celldm(3)= 3.469602 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 3.469602 ) 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 0.288218 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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) Sb 5.00 121.76000 Sb( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 307 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0032573 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0032573 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0032573 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0032573 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0032573 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0032573 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0032573 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0032573 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0032573 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0032573 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0032573 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0032573 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0032573 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0032573 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0032573 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0032573 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0032573 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0032573 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0032573 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0032573 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0032573 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0032573 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0032573 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0032573 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0032573 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0032573 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0032573 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0032573 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0032573 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0032573 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0032573 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0032573 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0032573 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0032573 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0032573 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0032573 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0032573 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0032573 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0032573 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0032573 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0032573 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0032573 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0032573 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0032573 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0032573 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032573 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032573 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0032573 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0032573 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0032573 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0032573 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0032573 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0032573 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0032573 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0032573 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0032573 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0032573 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0032573 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0032573 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0032573 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0032573 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0032573 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0032573 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0032573 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0032573 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0032573 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0032573 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0032573 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0032573 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032573 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032573 k( 80) = ( 0.3272727 0.5668530 -0.0000000), wk = 0.0032573 k( 81) = ( 0.3212121 0.5563557 -0.0000000), wk = 0.0032573 k( 82) = ( 0.3151515 0.5458584 -0.0000000), wk = 0.0032573 k( 83) = ( 0.3090909 0.5353612 -0.0000000), wk = 0.0032573 k( 84) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0032573 k( 85) = ( 0.2969697 0.5143666 -0.0000000), wk = 0.0032573 k( 86) = ( 0.2909091 0.5038693 -0.0000000), wk = 0.0032573 k( 87) = ( 0.2848485 0.4933720 -0.0000000), wk = 0.0032573 k( 88) = ( 0.2787879 0.4828748 -0.0000000), wk = 0.0032573 k( 89) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0032573 k( 90) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0032573 k( 91) = ( 0.2606061 0.4513829 -0.0000000), wk = 0.0032573 k( 92) = ( 0.2545455 0.4408857 -0.0000000), wk = 0.0032573 k( 93) = ( 0.2484849 0.4303884 -0.0000000), wk = 0.0032573 k( 94) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0032573 k( 95) = ( 0.2363636 0.4093938 -0.0000000), wk = 0.0032573 k( 96) = ( 0.2303030 0.3988965 -0.0000000), wk = 0.0032573 k( 97) = ( 0.2242424 0.3883993 -0.0000000), wk = 0.0032573 k( 98) = ( 0.2181818 0.3779020 -0.0000000), wk = 0.0032573 k( 99) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0032573 k( 100) = ( 0.2060606 0.3569074 -0.0000000), wk = 0.0032573 k( 101) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0032573 k( 102) = ( 0.1939394 0.3359129 -0.0000000), wk = 0.0032573 k( 103) = ( 0.1878788 0.3254156 -0.0000000), wk = 0.0032573 k( 104) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0032573 k( 105) = ( 0.1757576 0.3044211 -0.0000000), wk = 0.0032573 k( 106) = ( 0.1696970 0.2939238 -0.0000000), wk = 0.0032573 k( 107) = ( 0.1636364 0.2834265 -0.0000000), wk = 0.0032573 k( 108) = ( 0.1575758 0.2729292 -0.0000000), wk = 0.0032573 k( 109) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0032573 k( 110) = ( 0.1454545 0.2519347 -0.0000000), wk = 0.0032573 k( 111) = ( 0.1393939 0.2414374 -0.0000000), wk = 0.0032573 k( 112) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0032573 k( 113) = ( 0.1272727 0.2204428 -0.0000000), wk = 0.0032573 k( 114) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0032573 k( 115) = ( 0.1151515 0.1994483 -0.0000000), wk = 0.0032573 k( 116) = ( 0.1090909 0.1889510 -0.0000000), wk = 0.0032573 k( 117) = ( 0.1030303 0.1784537 -0.0000000), wk = 0.0032573 k( 118) = ( 0.0969697 0.1679564 -0.0000000), wk = 0.0032573 k( 119) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0032573 k( 120) = ( 0.0848485 0.1469619 -0.0000000), wk = 0.0032573 k( 121) = ( 0.0787879 0.1364646 -0.0000000), wk = 0.0032573 k( 122) = ( 0.0727273 0.1259673 -0.0000000), wk = 0.0032573 k( 123) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0032573 k( 124) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0032573 k( 125) = ( 0.0545455 0.0944755 -0.0000000), wk = 0.0032573 k( 126) = ( 0.0484849 0.0839782 -0.0000000), wk = 0.0032573 k( 127) = ( 0.0424242 0.0734809 -0.0000000), wk = 0.0032573 k( 128) = ( 0.0363636 0.0629837 -0.0000000), wk = 0.0032573 k( 129) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0242424 0.0419891 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0181818 0.0314918 -0.0000000), wk = 0.0032573 k( 132) = ( 0.0121212 0.0209946 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0060606 0.0104973 -0.0000000), wk = 0.0032573 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 136) = ( 0.0000000 0.0000000 0.0120091), wk = 0.0032573 k( 137) = ( 0.0000000 0.0000000 0.0240181), wk = 0.0032573 k( 138) = ( 0.0000000 0.0000000 0.0360272), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0480363), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0600453), wk = 0.0032573 k( 141) = ( 0.0000000 0.0000000 0.0720544), wk = 0.0032573 k( 142) = ( 0.0000000 0.0000000 0.0840634), wk = 0.0032573 k( 143) = ( 0.0000000 0.0000000 0.0960725), wk = 0.0032573 k( 144) = ( 0.0000000 0.0000000 0.1080816), wk = 0.0032573 k( 145) = ( 0.0000000 0.0000000 0.1200906), wk = 0.0032573 k( 146) = ( 0.0000000 0.0000000 0.1320997), wk = 0.0032573 k( 147) = ( 0.0000000 0.0000000 0.1441088), wk = 0.0032573 k( 148) = ( 0.0000000 0.0000000 0.1441088), wk = 0.0032573 k( 149) = ( 0.0104167 0.0060141 0.1441088), wk = 0.0032573 k( 150) = ( 0.0208333 0.0120281 0.1441088), wk = 0.0032573 k( 151) = ( 0.0312500 0.0180422 0.1441088), wk = 0.0032573 k( 152) = ( 0.0416667 0.0240563 0.1441088), wk = 0.0032573 k( 153) = ( 0.0520833 0.0300703 0.1441088), wk = 0.0032573 k( 154) = ( 0.0625000 0.0360844 0.1441088), wk = 0.0032573 k( 155) = ( 0.0729167 0.0420985 0.1441088), wk = 0.0032573 k( 156) = ( 0.0833333 0.0481125 0.1441088), wk = 0.0032573 k( 157) = ( 0.0937500 0.0541266 0.1441088), wk = 0.0032573 k( 158) = ( 0.1041667 0.0601407 0.1441088), wk = 0.0032573 k( 159) = ( 0.1145833 0.0661547 0.1441088), wk = 0.0032573 k( 160) = ( 0.1250000 0.0721688 0.1441088), wk = 0.0032573 k( 161) = ( 0.1354167 0.0781829 0.1441088), wk = 0.0032573 k( 162) = ( 0.1458333 0.0841969 0.1441088), wk = 0.0032573 k( 163) = ( 0.1562500 0.0902110 0.1441088), wk = 0.0032573 k( 164) = ( 0.1666667 0.0962250 0.1441088), wk = 0.0032573 k( 165) = ( 0.1770833 0.1022391 0.1441088), wk = 0.0032573 k( 166) = ( 0.1875000 0.1082532 0.1441088), wk = 0.0032573 k( 167) = ( 0.1979167 0.1142672 0.1441088), wk = 0.0032573 k( 168) = ( 0.2083333 0.1202813 0.1441088), wk = 0.0032573 k( 169) = ( 0.2187500 0.1262954 0.1441088), wk = 0.0032573 k( 170) = ( 0.2291667 0.1323094 0.1441088), wk = 0.0032573 k( 171) = ( 0.2395833 0.1383235 0.1441088), wk = 0.0032573 k( 172) = ( 0.2500000 0.1443376 0.1441088), wk = 0.0032573 k( 173) = ( 0.2604167 0.1503516 0.1441088), wk = 0.0032573 k( 174) = ( 0.2708333 0.1563657 0.1441088), wk = 0.0032573 k( 175) = ( 0.2812500 0.1623798 0.1441088), wk = 0.0032573 k( 176) = ( 0.2916667 0.1683938 0.1441088), wk = 0.0032573 k( 177) = ( 0.3020833 0.1744079 0.1441088), wk = 0.0032573 k( 178) = ( 0.3125000 0.1804220 0.1441088), wk = 0.0032573 k( 179) = ( 0.3229167 0.1864360 0.1441088), wk = 0.0032573 k( 180) = ( 0.3333333 0.1924501 0.1441088), wk = 0.0032573 k( 181) = ( 0.3437500 0.1984642 0.1441088), wk = 0.0032573 k( 182) = ( 0.3541667 0.2044782 0.1441088), wk = 0.0032573 k( 183) = ( 0.3645833 0.2104923 0.1441088), wk = 0.0032573 k( 184) = ( 0.3750000 0.2165064 0.1441088), wk = 0.0032573 k( 185) = ( 0.3854167 0.2225204 0.1441088), wk = 0.0032573 k( 186) = ( 0.3958333 0.2285345 0.1441088), wk = 0.0032573 k( 187) = ( 0.4062500 0.2345485 0.1441088), wk = 0.0032573 k( 188) = ( 0.4166667 0.2405626 0.1441088), wk = 0.0032573 k( 189) = ( 0.4270833 0.2465767 0.1441088), wk = 0.0032573 k( 190) = ( 0.4375000 0.2525907 0.1441088), wk = 0.0032573 k( 191) = ( 0.4479167 0.2586048 0.1441088), wk = 0.0032573 k( 192) = ( 0.4583333 0.2646189 0.1441088), wk = 0.0032573 k( 193) = ( 0.4687500 0.2706329 0.1441088), wk = 0.0032573 k( 194) = ( 0.4791667 0.2766470 0.1441088), wk = 0.0032573 k( 195) = ( 0.4895833 0.2826611 0.1441088), wk = 0.0032573 k( 196) = ( 0.5000000 0.2886751 0.1441088), wk = 0.0032573 k( 197) = ( 0.5000000 0.2886751 0.1441088), wk = 0.0032573 k( 198) = ( 0.4940476 0.2989850 0.1441088), wk = 0.0032573 k( 199) = ( 0.4880952 0.3092948 0.1441088), wk = 0.0032573 k( 200) = ( 0.4821429 0.3196046 0.1441088), wk = 0.0032573 k( 201) = ( 0.4761905 0.3299144 0.1441088), wk = 0.0032573 k( 202) = ( 0.4702381 0.3402243 0.1441088), wk = 0.0032573 k( 203) = ( 0.4642857 0.3505341 0.1441088), wk = 0.0032573 k( 204) = ( 0.4583333 0.3608439 0.1441088), wk = 0.0032573 k( 205) = ( 0.4523810 0.3711537 0.1441088), wk = 0.0032573 k( 206) = ( 0.4464286 0.3814636 0.1441088), wk = 0.0032573 k( 207) = ( 0.4404762 0.3917734 0.1441088), wk = 0.0032573 k( 208) = ( 0.4345238 0.4020832 0.1441088), wk = 0.0032573 k( 209) = ( 0.4285714 0.4123930 0.1441088), wk = 0.0032573 k( 210) = ( 0.4226190 0.4227029 0.1441088), wk = 0.0032573 k( 211) = ( 0.4166667 0.4330127 0.1441088), wk = 0.0032573 k( 212) = ( 0.4107143 0.4433225 0.1441088), wk = 0.0032573 k( 213) = ( 0.4047619 0.4536324 0.1441088), wk = 0.0032573 k( 214) = ( 0.3988095 0.4639422 0.1441088), wk = 0.0032573 k( 215) = ( 0.3928571 0.4742520 0.1441088), wk = 0.0032573 k( 216) = ( 0.3869048 0.4845618 0.1441088), wk = 0.0032573 k( 217) = ( 0.3809524 0.4948717 0.1441088), wk = 0.0032573 k( 218) = ( 0.3750000 0.5051815 0.1441088), wk = 0.0032573 k( 219) = ( 0.3690476 0.5154913 0.1441088), wk = 0.0032573 k( 220) = ( 0.3630952 0.5258011 0.1441088), wk = 0.0032573 k( 221) = ( 0.3571429 0.5361110 0.1441088), wk = 0.0032573 k( 222) = ( 0.3511905 0.5464208 0.1441088), wk = 0.0032573 k( 223) = ( 0.3452381 0.5567306 0.1441088), wk = 0.0032573 k( 224) = ( 0.3392857 0.5670404 0.1441088), wk = 0.0032573 k( 225) = ( 0.3333333 0.5773503 0.1441088), wk = 0.0032573 k( 226) = ( 0.3333333 0.5773503 0.1441088), wk = 0.0032573 k( 227) = ( 0.3272727 0.5668530 0.1441088), wk = 0.0032573 k( 228) = ( 0.3212121 0.5563557 0.1441088), wk = 0.0032573 k( 229) = ( 0.3151515 0.5458584 0.1441088), wk = 0.0032573 k( 230) = ( 0.3090909 0.5353612 0.1441088), wk = 0.0032573 k( 231) = ( 0.3030303 0.5248639 0.1441088), wk = 0.0032573 k( 232) = ( 0.2969697 0.5143666 0.1441088), wk = 0.0032573 k( 233) = ( 0.2909091 0.5038693 0.1441088), wk = 0.0032573 k( 234) = ( 0.2848485 0.4933720 0.1441088), wk = 0.0032573 k( 235) = ( 0.2787879 0.4828748 0.1441088), wk = 0.0032573 k( 236) = ( 0.2727273 0.4723775 0.1441088), wk = 0.0032573 k( 237) = ( 0.2666667 0.4618802 0.1441088), wk = 0.0032573 k( 238) = ( 0.2606061 0.4513829 0.1441088), wk = 0.0032573 k( 239) = ( 0.2545455 0.4408857 0.1441088), wk = 0.0032573 k( 240) = ( 0.2484849 0.4303884 0.1441088), wk = 0.0032573 k( 241) = ( 0.2424242 0.4198911 0.1441088), wk = 0.0032573 k( 242) = ( 0.2363636 0.4093938 0.1441088), wk = 0.0032573 k( 243) = ( 0.2303030 0.3988965 0.1441088), wk = 0.0032573 k( 244) = ( 0.2242424 0.3883993 0.1441088), wk = 0.0032573 k( 245) = ( 0.2181818 0.3779020 0.1441088), wk = 0.0032573 k( 246) = ( 0.2121212 0.3674047 0.1441088), wk = 0.0032573 k( 247) = ( 0.2060606 0.3569074 0.1441088), wk = 0.0032573 k( 248) = ( 0.2000000 0.3464102 0.1441088), wk = 0.0032573 k( 249) = ( 0.1939394 0.3359129 0.1441088), wk = 0.0032573 k( 250) = ( 0.1878788 0.3254156 0.1441088), wk = 0.0032573 k( 251) = ( 0.1818182 0.3149183 0.1441088), wk = 0.0032573 k( 252) = ( 0.1757576 0.3044211 0.1441088), wk = 0.0032573 k( 253) = ( 0.1696970 0.2939238 0.1441088), wk = 0.0032573 k( 254) = ( 0.1636364 0.2834265 0.1441088), wk = 0.0032573 k( 255) = ( 0.1575758 0.2729292 0.1441088), wk = 0.0032573 k( 256) = ( 0.1515151 0.2624319 0.1441088), wk = 0.0032573 k( 257) = ( 0.1454545 0.2519347 0.1441088), wk = 0.0032573 k( 258) = ( 0.1393939 0.2414374 0.1441088), wk = 0.0032573 k( 259) = ( 0.1333333 0.2309401 0.1441088), wk = 0.0032573 k( 260) = ( 0.1272727 0.2204428 0.1441088), wk = 0.0032573 k( 261) = ( 0.1212121 0.2099456 0.1441088), wk = 0.0032573 k( 262) = ( 0.1151515 0.1994483 0.1441088), wk = 0.0032573 k( 263) = ( 0.1090909 0.1889510 0.1441088), wk = 0.0032573 k( 264) = ( 0.1030303 0.1784537 0.1441088), wk = 0.0032573 k( 265) = ( 0.0969697 0.1679564 0.1441088), wk = 0.0032573 k( 266) = ( 0.0909091 0.1574592 0.1441088), wk = 0.0032573 k( 267) = ( 0.0848485 0.1469619 0.1441088), wk = 0.0032573 k( 268) = ( 0.0787879 0.1364646 0.1441088), wk = 0.0032573 k( 269) = ( 0.0727273 0.1259673 0.1441088), wk = 0.0032573 k( 270) = ( 0.0666667 0.1154701 0.1441088), wk = 0.0032573 k( 271) = ( 0.0606061 0.1049728 0.1441088), wk = 0.0032573 k( 272) = ( 0.0545455 0.0944755 0.1441088), wk = 0.0032573 k( 273) = ( 0.0484849 0.0839782 0.1441088), wk = 0.0032573 k( 274) = ( 0.0424242 0.0734809 0.1441088), wk = 0.0032573 k( 275) = ( 0.0363636 0.0629837 0.1441088), wk = 0.0032573 k( 276) = ( 0.0303030 0.0524864 0.1441088), wk = 0.0032573 k( 277) = ( 0.0242424 0.0419891 0.1441088), wk = 0.0032573 k( 278) = ( 0.0181818 0.0314918 0.1441088), wk = 0.0032573 k( 279) = ( 0.0121212 0.0209946 0.1441088), wk = 0.0032573 k( 280) = ( 0.0060606 0.0104973 0.1441088), wk = 0.0032573 k( 281) = ( 0.0000000 0.0000000 0.1441088), wk = 0.0032573 k( 282) = ( 0.5000000 0.2886751 0.1441088), wk = 0.0032573 k( 283) = ( 0.5000000 0.2886751 0.1320997), wk = 0.0032573 k( 284) = ( 0.5000000 0.2886751 0.1200906), wk = 0.0032573 k( 285) = ( 0.5000000 0.2886751 0.1080816), wk = 0.0032573 k( 286) = ( 0.5000000 0.2886751 0.0960725), wk = 0.0032573 k( 287) = ( 0.5000000 0.2886751 0.0840634), wk = 0.0032573 k( 288) = ( 0.5000000 0.2886751 0.0720544), wk = 0.0032573 k( 289) = ( 0.5000000 0.2886751 0.0600453), wk = 0.0032573 k( 290) = ( 0.5000000 0.2886751 0.0480363), wk = 0.0032573 k( 291) = ( 0.5000000 0.2886751 0.0360272), wk = 0.0032573 k( 292) = ( 0.5000000 0.2886751 0.0240181), wk = 0.0032573 k( 293) = ( 0.5000000 0.2886751 0.0120091), wk = 0.0032573 k( 294) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032573 k( 295) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032573 k( 296) = ( 0.3333333 0.5773503 0.0120091), wk = 0.0032573 k( 297) = ( 0.3333333 0.5773503 0.0240181), wk = 0.0032573 k( 298) = ( 0.3333333 0.5773503 0.0360272), wk = 0.0032573 k( 299) = ( 0.3333333 0.5773503 0.0480363), wk = 0.0032573 k( 300) = ( 0.3333333 0.5773503 0.0600453), wk = 0.0032573 k( 301) = ( 0.3333333 0.5773503 0.0720544), wk = 0.0032573 k( 302) = ( 0.3333333 0.5773503 0.0840634), wk = 0.0032573 k( 303) = ( 0.3333333 0.5773503 0.0960725), wk = 0.0032573 k( 304) = ( 0.3333333 0.5773503 0.1080816), wk = 0.0032573 k( 305) = ( 0.3333333 0.5773503 0.1200906), wk = 0.0032573 k( 306) = ( 0.3333333 0.5773503 0.1320997), wk = 0.0032573 k( 307) = ( 0.3333333 0.5773503 0.1441088), wk = 0.0032573 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0104167 0.0000000 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0208333 0.0000000 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0032573 k( 5) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0032573 k( 6) = ( 0.0520833 0.0000000 0.0000000), wk = 0.0032573 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0032573 k( 8) = ( 0.0729167 -0.0000000 0.0000000), wk = 0.0032573 k( 9) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0032573 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0032573 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0032573 k( 12) = ( 0.1145833 0.0000000 0.0000000), wk = 0.0032573 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0032573 k( 14) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0032573 k( 15) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0032573 k( 16) = ( 0.1562500 0.0000000 0.0000000), wk = 0.0032573 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0032573 k( 18) = ( 0.1770833 0.0000000 -0.0000000), wk = 0.0032573 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0032573 k( 20) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0032573 k( 21) = ( 0.2083333 0.0000000 -0.0000000), wk = 0.0032573 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0032573 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0032573 k( 24) = ( 0.2395833 0.0000000 0.0000000), wk = 0.0032573 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0032573 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0032573 k( 27) = ( 0.2708333 -0.0000000 -0.0000000), wk = 0.0032573 k( 28) = ( 0.2812500 0.0000000 0.0000000), wk = 0.0032573 k( 29) = ( 0.2916667 0.0000000 -0.0000000), wk = 0.0032573 k( 30) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0032573 k( 31) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0032573 k( 32) = ( 0.3229167 0.0000000 -0.0000000), wk = 0.0032573 k( 33) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0032573 k( 34) = ( 0.3437500 0.0000000 0.0000000), wk = 0.0032573 k( 35) = ( 0.3541667 0.0000000 -0.0000000), wk = 0.0032573 k( 36) = ( 0.3645833 0.0000000 0.0000000), wk = 0.0032573 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0032573 k( 38) = ( 0.3854167 0.0000000 -0.0000000), wk = 0.0032573 k( 39) = ( 0.3958333 0.0000000 0.0000000), wk = 0.0032573 k( 40) = ( 0.4062500 0.0000000 0.0000000), wk = 0.0032573 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0032573 k( 42) = ( 0.4270833 0.0000000 0.0000000), wk = 0.0032573 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0032573 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0032573 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0032573 k( 46) = ( 0.4687500 0.0000000 0.0000000), wk = 0.0032573 k( 47) = ( 0.4791667 0.0000000 0.0000000), wk = 0.0032573 k( 48) = ( 0.4895833 0.0000000 0.0000000), wk = 0.0032573 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032573 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032573 k( 51) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0032573 k( 52) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0032573 k( 53) = ( 0.4821429 0.0357143 0.0000000), wk = 0.0032573 k( 54) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0032573 k( 55) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0032573 k( 56) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0032573 k( 57) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0032573 k( 58) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0032573 k( 59) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0032573 k( 60) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0032573 k( 61) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0032573 k( 62) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0032573 k( 63) = ( 0.4226190 0.1547619 0.0000000), wk = 0.0032573 k( 64) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0032573 k( 65) = ( 0.4107143 0.1785714 0.0000000), wk = 0.0032573 k( 66) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0032573 k( 67) = ( 0.3988095 0.2023810 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0032573 k( 69) = ( 0.3869048 0.2261905 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0032573 k( 71) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0032573 k( 72) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0032573 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0032573 k( 74) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0032573 k( 75) = ( 0.3511905 0.2976190 -0.0000000), wk = 0.0032573 k( 76) = ( 0.3452381 0.3095238 -0.0000000), wk = 0.0032573 k( 77) = ( 0.3392857 0.3214286 0.0000000), wk = 0.0032573 k( 78) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032573 k( 79) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032573 k( 80) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0032573 k( 81) = ( 0.3212121 0.3212121 -0.0000000), wk = 0.0032573 k( 82) = ( 0.3151515 0.3151515 0.0000000), wk = 0.0032573 k( 83) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0032573 k( 84) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0032573 k( 85) = ( 0.2969697 0.2969697 0.0000000), wk = 0.0032573 k( 86) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0032573 k( 87) = ( 0.2848485 0.2848485 0.0000000), wk = 0.0032573 k( 88) = ( 0.2787879 0.2787879 -0.0000000), wk = 0.0032573 k( 89) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0032573 k( 90) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0032573 k( 91) = ( 0.2606061 0.2606061 0.0000000), wk = 0.0032573 k( 92) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0032573 k( 93) = ( 0.2484849 0.2484849 0.0000000), wk = 0.0032573 k( 94) = ( 0.2424242 0.2424242 -0.0000000), wk = 0.0032573 k( 95) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0032573 k( 96) = ( 0.2303030 0.2303030 0.0000000), wk = 0.0032573 k( 97) = ( 0.2242424 0.2242424 0.0000000), wk = 0.0032573 k( 98) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0032573 k( 99) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0032573 k( 100) = ( 0.2060606 0.2060606 -0.0000000), wk = 0.0032573 k( 101) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0032573 k( 102) = ( 0.1939394 0.1939394 0.0000000), wk = 0.0032573 k( 103) = ( 0.1878788 0.1878788 0.0000000), wk = 0.0032573 k( 104) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0032573 k( 105) = ( 0.1757576 0.1757576 0.0000000), wk = 0.0032573 k( 106) = ( 0.1696970 0.1696970 -0.0000000), wk = 0.0032573 k( 107) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0032573 k( 108) = ( 0.1575758 0.1575758 0.0000000), wk = 0.0032573 k( 109) = ( 0.1515151 0.1515152 0.0000000), wk = 0.0032573 k( 110) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0032573 k( 111) = ( 0.1393939 0.1393939 -0.0000000), wk = 0.0032573 k( 112) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0032573 k( 113) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0032573 k( 114) = ( 0.1212121 0.1212121 -0.0000000), wk = 0.0032573 k( 115) = ( 0.1151515 0.1151515 -0.0000000), wk = 0.0032573 k( 116) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0032573 k( 117) = ( 0.1030303 0.1030303 0.0000000), wk = 0.0032573 k( 118) = ( 0.0969697 0.0969697 0.0000000), wk = 0.0032573 k( 119) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0032573 k( 120) = ( 0.0848485 0.0848485 0.0000000), wk = 0.0032573 k( 121) = ( 0.0787879 0.0787879 0.0000000), wk = 0.0032573 k( 122) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0032573 k( 123) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0032573 k( 124) = ( 0.0606061 0.0606061 -0.0000000), wk = 0.0032573 k( 125) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0032573 k( 126) = ( 0.0484849 0.0484849 0.0000000), wk = 0.0032573 k( 127) = ( 0.0424242 0.0424242 0.0000000), wk = 0.0032573 k( 128) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0032573 k( 129) = ( 0.0303030 0.0303030 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0242424 0.0242424 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0032573 k( 132) = ( 0.0121212 0.0121212 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0060606 0.0060606 0.0000000), wk = 0.0032573 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 136) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0032573 k( 137) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0032573 k( 138) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0032573 k( 141) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032573 k( 142) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0032573 k( 143) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0032573 k( 144) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0032573 k( 145) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0032573 k( 146) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0032573 k( 147) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032573 k( 148) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032573 k( 149) = ( 0.0104167 0.0000000 0.5000000), wk = 0.0032573 k( 150) = ( 0.0208333 0.0000000 0.5000000), wk = 0.0032573 k( 151) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0032573 k( 152) = ( 0.0416667 0.0000000 0.5000000), wk = 0.0032573 k( 153) = ( 0.0520833 0.0000000 0.5000000), wk = 0.0032573 k( 154) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0032573 k( 155) = ( 0.0729167 -0.0000000 0.5000000), wk = 0.0032573 k( 156) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0032573 k( 157) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0032573 k( 158) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0032573 k( 159) = ( 0.1145833 0.0000000 0.5000000), wk = 0.0032573 k( 160) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0032573 k( 161) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0032573 k( 162) = ( 0.1458333 -0.0000000 0.5000000), wk = 0.0032573 k( 163) = ( 0.1562500 0.0000000 0.5000000), wk = 0.0032573 k( 164) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0032573 k( 165) = ( 0.1770833 0.0000000 0.5000000), wk = 0.0032573 k( 166) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0032573 k( 167) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0032573 k( 168) = ( 0.2083333 0.0000000 0.5000000), wk = 0.0032573 k( 169) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0032573 k( 170) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0032573 k( 171) = ( 0.2395833 0.0000000 0.5000000), wk = 0.0032573 k( 172) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0032573 k( 173) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0032573 k( 174) = ( 0.2708333 -0.0000000 0.5000000), wk = 0.0032573 k( 175) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0032573 k( 176) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0032573 k( 177) = ( 0.3020833 0.0000000 0.5000000), wk = 0.0032573 k( 178) = ( 0.3125000 0.0000000 0.5000000), wk = 0.0032573 k( 179) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0032573 k( 180) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0032573 k( 181) = ( 0.3437500 0.0000000 0.5000000), wk = 0.0032573 k( 182) = ( 0.3541667 0.0000000 0.5000000), wk = 0.0032573 k( 183) = ( 0.3645833 0.0000000 0.5000000), wk = 0.0032573 k( 184) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0032573 k( 185) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0032573 k( 186) = ( 0.3958333 0.0000000 0.5000000), wk = 0.0032573 k( 187) = ( 0.4062500 0.0000000 0.5000000), wk = 0.0032573 k( 188) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0032573 k( 189) = ( 0.4270833 0.0000000 0.5000000), wk = 0.0032573 k( 190) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0032573 k( 191) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0032573 k( 192) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0032573 k( 193) = ( 0.4687500 0.0000000 0.5000000), wk = 0.0032573 k( 194) = ( 0.4791667 0.0000000 0.5000000), wk = 0.0032573 k( 195) = ( 0.4895833 0.0000000 0.5000000), wk = 0.0032573 k( 196) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032573 k( 197) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032573 k( 198) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0032573 k( 199) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0032573 k( 200) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0032573 k( 201) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0032573 k( 202) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0032573 k( 203) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0032573 k( 204) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0032573 k( 205) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0032573 k( 206) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0032573 k( 207) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0032573 k( 208) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0032573 k( 209) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0032573 k( 210) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0032573 k( 211) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0032573 k( 212) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0032573 k( 213) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0032573 k( 214) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0032573 k( 215) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0032573 k( 216) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0032573 k( 217) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0032573 k( 218) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0032573 k( 219) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0032573 k( 220) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0032573 k( 221) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0032573 k( 222) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0032573 k( 223) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0032573 k( 224) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0032573 k( 225) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032573 k( 226) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032573 k( 227) = ( 0.3272727 0.3272727 0.5000000), wk = 0.0032573 k( 228) = ( 0.3212121 0.3212121 0.5000000), wk = 0.0032573 k( 229) = ( 0.3151515 0.3151515 0.5000000), wk = 0.0032573 k( 230) = ( 0.3090909 0.3090909 0.5000000), wk = 0.0032573 k( 231) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0032573 k( 232) = ( 0.2969697 0.2969697 0.5000000), wk = 0.0032573 k( 233) = ( 0.2909091 0.2909091 0.5000000), wk = 0.0032573 k( 234) = ( 0.2848485 0.2848485 0.5000000), wk = 0.0032573 k( 235) = ( 0.2787879 0.2787879 0.5000000), wk = 0.0032573 k( 236) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0032573 k( 237) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0032573 k( 238) = ( 0.2606061 0.2606061 0.5000000), wk = 0.0032573 k( 239) = ( 0.2545455 0.2545455 0.5000000), wk = 0.0032573 k( 240) = ( 0.2484849 0.2484849 0.5000000), wk = 0.0032573 k( 241) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0032573 k( 242) = ( 0.2363636 0.2363636 0.5000000), wk = 0.0032573 k( 243) = ( 0.2303030 0.2303030 0.5000000), wk = 0.0032573 k( 244) = ( 0.2242424 0.2242424 0.5000000), wk = 0.0032573 k( 245) = ( 0.2181818 0.2181818 0.5000000), wk = 0.0032573 k( 246) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0032573 k( 247) = ( 0.2060606 0.2060606 0.5000000), wk = 0.0032573 k( 248) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0032573 k( 249) = ( 0.1939394 0.1939394 0.5000000), wk = 0.0032573 k( 250) = ( 0.1878788 0.1878788 0.5000000), wk = 0.0032573 k( 251) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0032573 k( 252) = ( 0.1757576 0.1757576 0.5000000), wk = 0.0032573 k( 253) = ( 0.1696970 0.1696970 0.5000000), wk = 0.0032573 k( 254) = ( 0.1636364 0.1636364 0.5000000), wk = 0.0032573 k( 255) = ( 0.1575758 0.1575758 0.5000000), wk = 0.0032573 k( 256) = ( 0.1515151 0.1515152 0.5000000), wk = 0.0032573 k( 257) = ( 0.1454545 0.1454545 0.5000000), wk = 0.0032573 k( 258) = ( 0.1393939 0.1393939 0.5000000), wk = 0.0032573 k( 259) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0032573 k( 260) = ( 0.1272727 0.1272727 0.5000000), wk = 0.0032573 k( 261) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0032573 k( 262) = ( 0.1151515 0.1151515 0.5000000), wk = 0.0032573 k( 263) = ( 0.1090909 0.1090909 0.5000000), wk = 0.0032573 k( 264) = ( 0.1030303 0.1030303 0.5000000), wk = 0.0032573 k( 265) = ( 0.0969697 0.0969697 0.5000000), wk = 0.0032573 k( 266) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0032573 k( 267) = ( 0.0848485 0.0848485 0.5000000), wk = 0.0032573 k( 268) = ( 0.0787879 0.0787879 0.5000000), wk = 0.0032573 k( 269) = ( 0.0727273 0.0727273 0.5000000), wk = 0.0032573 k( 270) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0032573 k( 271) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0032573 k( 272) = ( 0.0545455 0.0545455 0.5000000), wk = 0.0032573 k( 273) = ( 0.0484849 0.0484849 0.5000000), wk = 0.0032573 k( 274) = ( 0.0424242 0.0424242 0.5000000), wk = 0.0032573 k( 275) = ( 0.0363636 0.0363636 0.5000000), wk = 0.0032573 k( 276) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0032573 k( 277) = ( 0.0242424 0.0242424 0.5000000), wk = 0.0032573 k( 278) = ( 0.0181818 0.0181818 0.5000000), wk = 0.0032573 k( 279) = ( 0.0121212 0.0121212 0.5000000), wk = 0.0032573 k( 280) = ( 0.0060606 0.0060606 0.5000000), wk = 0.0032573 k( 281) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032573 k( 282) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032573 k( 283) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0032573 k( 284) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0032573 k( 285) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0032573 k( 286) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0032573 k( 287) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0032573 k( 288) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0032573 k( 289) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0032573 k( 290) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0032573 k( 291) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0032573 k( 292) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0032573 k( 293) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0032573 k( 294) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032573 k( 295) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032573 k( 296) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0032573 k( 297) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0032573 k( 298) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0032573 k( 299) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0032573 k( 300) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0032573 k( 301) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0032573 k( 302) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0032573 k( 303) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 304) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0032573 k( 305) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0032573 k( 306) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0032573 k( 307) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032573 Dense grid: 71661 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 53825 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 386, 44) NL pseudopotentials 0.59 Mb ( 193, 200) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 1986) G-vector shells 0.01 Mb ( 968) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 386, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 200, 2, 44) The potential is recalculated from file : ./Zr2SbP.save/charge-density.dat Starting wfc are 104 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.4 secs Computing kpt #: 3 total cpu time spent up to now is 5.6 secs Computing kpt #: 4 total cpu time spent up to now is 6.8 secs Computing kpt #: 5 total cpu time spent up to now is 7.9 secs Computing kpt #: 6 total cpu time spent up to now is 9.0 secs Computing kpt #: 7 total cpu time spent up to now is 10.1 secs Computing kpt #: 8 total cpu time spent up to now is 11.1 secs Computing kpt #: 9 total cpu time spent up to now is 12.2 secs Computing kpt #: 10 total cpu time spent up to now is 13.3 secs Computing kpt #: 11 total cpu time spent up to now is 14.5 secs Computing kpt #: 12 total cpu time spent up to now is 15.5 secs Computing kpt #: 13 total cpu time spent up to now is 16.6 secs Computing kpt #: 14 total cpu time spent up to now is 17.7 secs Computing kpt #: 15 total cpu time spent up to now is 18.8 secs Computing kpt #: 16 total cpu time spent up to now is 19.9 secs Computing kpt #: 17 total cpu time spent up to now is 21.0 secs Computing kpt #: 18 total cpu time spent up to now is 22.0 secs Computing kpt #: 19 total cpu time spent up to now is 22.9 secs Computing kpt #: 20 total cpu time spent up to now is 23.7 secs Computing kpt #: 21 total cpu time spent up to now is 24.6 secs Computing kpt #: 22 total cpu time spent up to now is 25.5 secs Computing kpt #: 23 total cpu time spent up to now is 26.3 secs Computing kpt #: 24 total cpu time spent up to now is 27.1 secs Computing kpt #: 25 total cpu time spent up to now is 28.0 secs Computing kpt #: 26 total cpu time spent up to now is 28.8 secs Computing kpt #: 27 total cpu time spent up to now is 29.7 secs Computing kpt #: 28 total cpu time spent up to now is 30.5 secs Computing kpt #: 29 total cpu time spent up to now is 31.3 secs Computing kpt #: 30 total cpu time spent up to now is 32.1 secs Computing kpt #: 31 total cpu time spent up to now is 33.0 secs Computing kpt #: 32 total cpu time spent up to now is 33.8 secs Computing kpt #: 33 total cpu time spent up to now is 34.7 secs Computing kpt #: 34 total cpu time spent up to now is 35.6 secs Computing kpt #: 35 total cpu time spent up to now is 36.5 secs Computing kpt #: 36 total cpu time spent up to now is 37.4 secs Computing kpt #: 37 total cpu time spent up to now is 38.3 secs Computing kpt #: 38 total cpu time spent up to now is 39.2 secs Computing kpt #: 39 total cpu time spent up to now is 40.1 secs Computing kpt #: 40 total cpu time spent up to now is 41.1 secs Computing kpt #: 41 total cpu time spent up to now is 42.1 secs Computing kpt #: 42 total cpu time spent up to now is 43.0 secs Computing kpt #: 43 total cpu time spent up to now is 44.1 secs Computing kpt #: 44 total cpu time spent up to now is 45.1 secs Computing kpt #: 45 total cpu time spent up to now is 46.1 secs Computing kpt #: 46 total cpu time spent up to now is 47.1 secs Computing kpt #: 47 total cpu time spent up to now is 48.2 secs Computing kpt #: 48 total cpu time spent up to now is 49.2 secs Computing kpt #: 49 total cpu time spent up to now is 50.0 secs Computing kpt #: 50 total cpu time spent up to now is 50.8 secs Computing kpt #: 51 total cpu time spent up to now is 51.7 secs Computing kpt #: 52 total cpu time spent up to now is 52.6 secs Computing kpt #: 53 total cpu time spent up to now is 53.6 secs Computing kpt #: 54 total cpu time spent up to now is 54.7 secs Computing kpt #: 55 total cpu time spent up to now is 55.9 secs Computing kpt #: 56 total cpu time spent up to now is 57.1 secs Computing kpt #: 57 total cpu time spent up to now is 58.7 secs Computing kpt #: 58 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 60.4 secs Computing kpt #: 59 total cpu time spent up to now is 62.2 secs Computing kpt #: 60 total cpu time spent up to now is 63.9 secs Computing kpt #: 61 total cpu time spent up to now is 65.2 secs Computing kpt #: 62 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 67.0 secs Computing kpt #: 63 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 68.8 secs Computing kpt #: 64 total cpu time spent up to now is 70.3 secs Computing kpt #: 65 total cpu time spent up to now is 71.4 secs Computing kpt #: 66 total cpu time spent up to now is 72.5 secs Computing kpt #: 67 total cpu time spent up to now is 73.6 secs Computing kpt #: 68 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 75.3 secs Computing kpt #: 69 total cpu time spent up to now is 76.7 secs Computing kpt #: 70 total cpu time spent up to now is 77.8 secs Computing kpt #: 71 total cpu time spent up to now is 78.8 secs Computing kpt #: 72 total cpu time spent up to now is 79.7 secs Computing kpt #: 73 total cpu time spent up to now is 80.5 secs Computing kpt #: 74 total cpu time spent up to now is 81.4 secs Computing kpt #: 75 total cpu time spent up to now is 82.1 secs Computing kpt #: 76 total cpu time spent up to now is 82.9 secs Computing kpt #: 77 total cpu time spent up to now is 83.7 secs Computing kpt #: 78 total cpu time spent up to now is 84.4 secs Computing kpt #: 79 total cpu time spent up to now is 85.2 secs Computing kpt #: 80 total cpu time spent up to now is 85.9 secs Computing kpt #: 81 total cpu time spent up to now is 86.7 secs Computing kpt #: 82 total cpu time spent up to now is 87.5 secs Computing kpt #: 83 total cpu time spent up to now is 88.5 secs Computing kpt #: 84 total cpu time spent up to now is 90.0 secs Computing kpt #: 85 total cpu time spent up to now is 91.5 secs Computing kpt #: 86 total cpu time spent up to now is 92.5 secs Computing kpt #: 87 total cpu time spent up to now is 93.4 secs Computing kpt #: 88 total cpu time spent up to now is 94.2 secs Computing kpt #: 89 total cpu time spent up to now is 95.1 secs Computing kpt #: 90 total cpu time spent up to now is 95.9 secs Computing kpt #: 91 total cpu time spent up to now is 96.8 secs Computing kpt #: 92 total cpu time spent up to now is 97.6 secs Computing kpt #: 93 total cpu time spent up to now is 98.4 secs Computing kpt #: 94 total cpu time spent up to now is 99.3 secs Computing kpt #: 95 total cpu time spent up to now is 100.3 secs Computing kpt #: 96 total cpu time spent up to now is 101.9 secs Computing kpt #: 97 total cpu time spent up to now is 103.3 secs Computing kpt #: 98 total cpu time spent up to now is 104.3 secs Computing kpt #: 99 total cpu time spent up to now is 105.3 secs Computing kpt #: 100 total cpu time spent up to now is 106.2 secs Computing kpt #: 101 total cpu time spent up to now is 107.1 secs Computing kpt #: 102 total cpu time spent up to now is 108.1 secs Computing kpt #: 103 total cpu time spent up to now is 109.2 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 110.9 secs Computing kpt #: 105 total cpu time spent up to now is 112.2 secs Computing kpt #: 106 total cpu time spent up to now is 113.3 secs Computing kpt #: 107 total cpu time spent up to now is 114.3 secs Computing kpt #: 108 total cpu time spent up to now is 115.2 secs Computing kpt #: 109 total cpu time spent up to now is 116.1 secs Computing kpt #: 110 total cpu time spent up to now is 117.1 secs Computing kpt #: 111 total cpu time spent up to now is 118.0 secs Computing kpt #: 112 total cpu time spent up to now is 119.0 secs Computing kpt #: 113 total cpu time spent up to now is 119.9 secs Computing kpt #: 114 total cpu time spent up to now is 120.9 secs Computing kpt #: 115 total cpu time spent up to now is 121.8 secs Computing kpt #: 116 total cpu time spent up to now is 122.8 secs Computing kpt #: 117 total cpu time spent up to now is 123.8 secs Computing kpt #: 118 total cpu time spent up to now is 124.8 secs Computing kpt #: 119 total cpu time spent up to now is 125.9 secs Computing kpt #: 120 total cpu time spent up to now is 127.0 secs Computing kpt #: 121 total cpu time spent up to now is 128.2 secs Computing kpt #: 122 total cpu time spent up to now is 129.4 secs Computing kpt #: 123 total cpu time spent up to now is 130.5 secs Computing kpt #: 124 total cpu time spent up to now is 131.5 secs Computing kpt #: 125 total cpu time spent up to now is 132.5 secs Computing kpt #: 126 total cpu time spent up to now is 133.5 secs Computing kpt #: 127 total cpu time spent up to now is 134.6 secs Computing kpt #: 128 total cpu time spent up to now is 135.6 secs Computing kpt #: 129 total cpu time spent up to now is 136.8 secs Computing kpt #: 130 total cpu time spent up to now is 137.9 secs Computing kpt #: 131 total cpu time spent up to now is 139.0 secs Computing kpt #: 132 total cpu time spent up to now is 140.2 secs Computing kpt #: 133 total cpu time spent up to now is 141.4 secs Computing kpt #: 134 total cpu time spent up to now is 142.5 secs Computing kpt #: 135 total cpu time spent up to now is 143.7 secs Computing kpt #: 136 total cpu time spent up to now is 144.8 secs Computing kpt #: 137 total cpu time spent up to now is 145.7 secs Computing kpt #: 138 total cpu time spent up to now is 146.5 secs Computing kpt #: 139 total cpu time spent up to now is 147.3 secs Computing kpt #: 140 total cpu time spent up to now is 148.1 secs Computing kpt #: 141 total cpu time spent up to now is 148.8 secs Computing kpt #: 142 total cpu time spent up to now is 149.6 secs Computing kpt #: 143 total cpu time spent up to now is 150.3 secs Computing kpt #: 144 total cpu time spent up to now is 151.0 secs Computing kpt #: 145 total cpu time spent up to now is 151.7 secs Computing kpt #: 146 total cpu time spent up to now is 152.4 secs Computing kpt #: 147 total cpu time spent up to now is 153.1 secs Computing kpt #: 148 total cpu time spent up to now is 153.9 secs Computing kpt #: 149 total cpu time spent up to now is 154.6 secs Computing kpt #: 150 total cpu time spent up to now is 155.3 secs Computing kpt #: 151 total cpu time spent up to now is 156.0 secs Computing kpt #: 152 total cpu time spent up to now is 156.8 secs Computing kpt #: 153 total cpu time spent up to now is 157.6 secs Computing kpt #: 154 total cpu time spent up to now is 158.4 secs Computing kpt #: 155 total cpu time spent up to now is 159.2 secs Computing kpt #: 156 total cpu time spent up to now is 160.0 secs Computing kpt #: 157 total cpu time spent up to now is 160.8 secs Computing kpt #: 158 total cpu time spent up to now is 161.7 secs Computing kpt #: 159 total cpu time spent up to now is 162.5 secs Computing kpt #: 160 total cpu time spent up to now is 163.3 secs Computing kpt #: 161 total cpu time spent up to now is 164.2 secs Computing kpt #: 162 total cpu time spent up to now is 165.0 secs Computing kpt #: 163 total cpu time spent up to now is 165.9 secs Computing kpt #: 164 total cpu time spent up to now is 166.7 secs Computing kpt #: 165 total cpu time spent up to now is 167.6 secs Computing kpt #: 166 total cpu time spent up to now is 168.5 secs Computing kpt #: 167 total cpu time spent up to now is 169.4 secs Computing kpt #: 168 total cpu time spent up to now is 170.3 secs Computing kpt #: 169 total cpu time spent up to now is 171.2 secs Computing kpt #: 170 total cpu time spent up to now is 172.2 secs Computing kpt #: 171 total cpu time spent up to now is 173.1 secs Computing kpt #: 172 total cpu time spent up to now is 174.0 secs Computing kpt #: 173 total cpu time spent up to now is 174.9 secs Computing kpt #: 174 total cpu time spent up to now is 175.9 secs Computing kpt #: 175 total cpu time spent up to now is 176.9 secs Computing kpt #: 176 total cpu time spent up to now is 178.0 secs Computing kpt #: 177 total cpu time spent up to now is 179.2 secs Computing kpt #: 178 total cpu time spent up to now is 180.4 secs Computing kpt #: 179 total cpu time spent up to now is 181.7 secs Computing kpt #: 180 total cpu time spent up to now is 183.2 secs Computing kpt #: 181 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 185.2 secs Computing kpt #: 182 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 187.2 secs Computing kpt #: 183 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 189.1 secs Computing kpt #: 184 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 191.1 secs Computing kpt #: 185 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 193.0 secs Computing kpt #: 186 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 195.1 secs Computing kpt #: 187 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 197.1 secs Computing kpt #: 188 total cpu time spent up to now is 198.9 secs Computing kpt #: 189 total cpu time spent up to now is 200.2 secs Computing kpt #: 190 total cpu time spent up to now is 201.5 secs Computing kpt #: 191 total cpu time spent up to now is 202.7 secs Computing kpt #: 192 total cpu time spent up to now is 203.8 secs Computing kpt #: 193 total cpu time spent up to now is 204.9 secs Computing kpt #: 194 total cpu time spent up to now is 206.0 secs Computing kpt #: 195 total cpu time spent up to now is 207.0 secs Computing kpt #: 196 total cpu time spent up to now is 208.0 secs Computing kpt #: 197 total cpu time spent up to now is 209.0 secs Computing kpt #: 198 total cpu time spent up to now is 210.0 secs Computing kpt #: 199 total cpu time spent up to now is 211.2 secs Computing kpt #: 200 total cpu time spent up to now is 212.2 secs Computing kpt #: 201 total cpu time spent up to now is 213.2 secs Computing kpt #: 202 total cpu time spent up to now is 214.2 secs Computing kpt #: 203 total cpu time spent up to now is 215.2 secs Computing kpt #: 204 total cpu time spent up to now is 216.2 secs Computing kpt #: 205 total cpu time spent up to now is 217.2 secs Computing kpt #: 206 total cpu time spent up to now is 218.4 secs Computing kpt #: 207 total cpu time spent up to now is 219.6 secs Computing kpt #: 208 total cpu time spent up to now is 220.8 secs Computing kpt #: 209 total cpu time spent up to now is 221.9 secs Computing kpt #: 210 total cpu time spent up to now is 222.9 secs Computing kpt #: 211 total cpu time spent up to now is 223.9 secs Computing kpt #: 212 total cpu time spent up to now is 224.7 secs Computing kpt #: 213 total cpu time spent up to now is 225.6 secs Computing kpt #: 214 total cpu time spent up to now is 226.3 secs Computing kpt #: 215 total cpu time spent up to now is 227.1 secs Computing kpt #: 216 total cpu time spent up to now is 227.9 secs Computing kpt #: 217 total cpu time spent up to now is 228.6 secs Computing kpt #: 218 total cpu time spent up to now is 229.4 secs Computing kpt #: 219 total cpu time spent up to now is 230.1 secs Computing kpt #: 220 total cpu time spent up to now is 230.8 secs Computing kpt #: 221 total cpu time spent up to now is 231.5 secs Computing kpt #: 222 total cpu time spent up to now is 232.3 secs Computing kpt #: 223 total cpu time spent up to now is 232.9 secs Computing kpt #: 224 total cpu time spent up to now is 233.5 secs Computing kpt #: 225 total cpu time spent up to now is 234.2 secs Computing kpt #: 226 total cpu time spent up to now is 234.8 secs Computing kpt #: 227 total cpu time spent up to now is 235.4 secs Computing kpt #: 228 total cpu time spent up to now is 236.1 secs Computing kpt #: 229 total cpu time spent up to now is 236.8 secs Computing kpt #: 230 total cpu time spent up to now is 237.5 secs Computing kpt #: 231 total cpu time spent up to now is 238.3 secs Computing kpt #: 232 total cpu time spent up to now is 239.0 secs Computing kpt #: 233 total cpu time spent up to now is 239.8 secs Computing kpt #: 234 total cpu time spent up to now is 240.7 secs Computing kpt #: 235 total cpu time spent up to now is 241.7 secs Computing kpt #: 236 total cpu time spent up to now is 242.7 secs Computing kpt #: 237 total cpu time spent up to now is 243.8 secs Computing kpt #: 238 total cpu time spent up to now is 244.8 secs Computing kpt #: 239 total cpu time spent up to now is 245.8 secs Computing kpt #: 240 total cpu time spent up to now is 246.6 secs Computing kpt #: 241 total cpu time spent up to now is 247.5 secs Computing kpt #: 242 total cpu time spent up to now is 248.3 secs Computing kpt #: 243 total cpu time spent up to now is 249.0 secs Computing kpt #: 244 total cpu time spent up to now is 249.8 secs Computing kpt #: 245 total cpu time spent up to now is 250.6 secs Computing kpt #: 246 total cpu time spent up to now is 251.4 secs Computing kpt #: 247 total cpu time spent up to now is 252.2 secs Computing kpt #: 248 total cpu time spent up to now is 252.9 secs Computing kpt #: 249 total cpu time spent up to now is 253.7 secs Computing kpt #: 250 total cpu time spent up to now is 254.5 secs Computing kpt #: 251 total cpu time spent up to now is 255.3 secs Computing kpt #: 252 total cpu time spent up to now is 256.0 secs Computing kpt #: 253 total cpu time spent up to now is 256.8 secs Computing kpt #: 254 total cpu time spent up to now is 257.6 secs Computing kpt #: 255 total cpu time spent up to now is 258.4 secs Computing kpt #: 256 total cpu time spent up to now is 259.3 secs Computing kpt #: 257 total cpu time spent up to now is 260.1 secs Computing kpt #: 258 total cpu time spent up to now is 261.0 secs Computing kpt #: 259 total cpu time spent up to now is 261.9 secs Computing kpt #: 260 total cpu time spent up to now is 262.9 secs Computing kpt #: 261 total cpu time spent up to now is 264.1 secs Computing kpt #: 262 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 265.9 secs Computing kpt #: 263 total cpu time spent up to now is 267.0 secs Computing kpt #: 264 total cpu time spent up to now is 268.2 secs Computing kpt #: 265 total cpu time spent up to now is 269.2 secs Computing kpt #: 266 total cpu time spent up to now is 270.2 secs Computing kpt #: 267 total cpu time spent up to now is 271.1 secs Computing kpt #: 268 total cpu time spent up to now is 272.0 secs Computing kpt #: 269 total cpu time spent up to now is 272.9 secs Computing kpt #: 270 total cpu time spent up to now is 273.7 secs Computing kpt #: 271 total cpu time spent up to now is 274.6 secs Computing kpt #: 272 total cpu time spent up to now is 275.4 secs Computing kpt #: 273 total cpu time spent up to now is 276.2 secs Computing kpt #: 274 total cpu time spent up to now is 277.0 secs Computing kpt #: 275 total cpu time spent up to now is 277.8 secs Computing kpt #: 276 total cpu time spent up to now is 278.6 secs Computing kpt #: 277 total cpu time spent up to now is 279.3 secs Computing kpt #: 278 total cpu time spent up to now is 280.1 secs Computing kpt #: 279 total cpu time spent up to now is 280.8 secs Computing kpt #: 280 total cpu time spent up to now is 281.5 secs Computing kpt #: 281 total cpu time spent up to now is 282.2 secs Computing kpt #: 282 total cpu time spent up to now is 283.2 secs Computing kpt #: 283 total cpu time spent up to now is 284.5 secs Computing kpt #: 284 total cpu time spent up to now is 285.7 secs Computing kpt #: 285 total cpu time spent up to now is 287.0 secs Computing kpt #: 286 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 288.8 secs Computing kpt #: 287 total cpu time spent up to now is 289.9 secs Computing kpt #: 288 total cpu time spent up to now is 291.0 secs Computing kpt #: 289 total cpu time spent up to now is 292.1 secs Computing kpt #: 290 total cpu time spent up to now is 293.1 secs Computing kpt #: 291 total cpu time spent up to now is 294.2 secs Computing kpt #: 292 total cpu time spent up to now is 295.2 secs Computing kpt #: 293 total cpu time spent up to now is 296.1 secs Computing kpt #: 294 total cpu time spent up to now is 296.9 secs Computing kpt #: 295 total cpu time spent up to now is 297.7 secs Computing kpt #: 296 total cpu time spent up to now is 298.4 secs Computing kpt #: 297 total cpu time spent up to now is 299.2 secs Computing kpt #: 298 total cpu time spent up to now is 299.9 secs Computing kpt #: 299 total cpu time spent up to now is 300.6 secs Computing kpt #: 300 total cpu time spent up to now is 301.4 secs Computing kpt #: 301 total cpu time spent up to now is 302.1 secs Computing kpt #: 302 total cpu time spent up to now is 302.8 secs Computing kpt #: 303 total cpu time spent up to now is 303.4 secs Computing kpt #: 304 total cpu time spent up to now is 304.1 secs Computing kpt #: 305 total cpu time spent up to now is 304.7 secs Computing kpt #: 306 total cpu time spent up to now is 305.3 secs Computing kpt #: 307 total cpu time spent up to now is 306.0 secs ethr = 2.78E-08, avg # of iterations = 45.5 total cpu time spent up to now is 306.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -2.7596 -2.7596 -2.3855 -2.3855 -1.3813 -1.3813 -0.6294 -0.6294 3.2487 3.2487 4.7568 4.7568 5.6659 5.6659 5.7048 5.7048 5.8951 5.8951 5.9090 5.9090 6.1517 6.1517 8.1392 8.1392 8.2812 8.2812 8.7329 8.7329 8.7506 8.7506 8.9186 8.9186 8.9310 8.9310 8.9833 8.9833 9.0173 9.0173 9.7485 9.7485 9.7744 9.7744 10.0594 10.0594 k = 0.0104 0.0060-0.0000 ( 6737 PWs) bands (ev): -2.7583 -2.7583 -2.3846 -2.3846 -1.3801 -1.3801 -0.6292 -0.6292 3.2506 3.2506 4.7577 4.7577 5.6655 5.6655 5.7044 5.7044 5.8786 5.8786 5.9041 5.9041 6.1721 6.1721 8.1364 8.1364 8.2786 8.2786 8.7276 8.7276 8.7405 8.7405 8.9151 8.9151 8.9274 8.9274 8.9841 8.9841 9.0177 9.0177 9.7526 9.7526 9.7803 9.7803 10.0609 10.0609 k = 0.0208 0.0120-0.0000 ( 6737 PWs) bands (ev): -2.7545 -2.7545 -2.3820 -2.3820 -1.3766 -1.3766 -0.6287 -0.6287 3.2560 3.2560 4.7606 4.7606 5.6640 5.6640 5.7032 5.7032 5.8284 5.8284 5.9032 5.9032 6.2198 6.2198 8.1272 8.1272 8.2717 8.2717 8.6937 8.6937 8.7313 8.7313 8.9043 8.9043 8.9160 8.9160 8.9859 8.9859 9.0186 9.0186 9.7571 9.7571 9.8047 9.8047 10.0655 10.0655 k = 0.0312 0.0180-0.0000 ( 6724 PWs) bands (ev): -2.7482 -2.7482 -2.3777 -2.3777 -1.3707 -1.3707 -0.6279 -0.6279 3.2652 3.2652 4.7653 4.7653 5.6607 5.6607 5.7020 5.7020 5.7638 5.7638 5.9039 5.9039 6.2782 6.2782 8.1098 8.1098 8.2627 8.2627 8.6374 8.6374 8.7229 8.7229 8.8854 8.8854 8.8971 8.8971 8.9864 8.9864 9.0204 9.0204 9.7582 9.7582 9.8481 9.8481 10.0735 10.0735 k = 0.0417 0.0241-0.0000 ( 6706 PWs) bands (ev): -2.7395 -2.7395 -2.3717 -2.3717 -1.3624 -1.3624 -0.6266 -0.6266 3.2779 3.2779 4.7719 4.7719 5.6548 5.6548 5.6930 5.6930 5.7020 5.7020 5.9051 5.9051 6.3398 6.3398 8.0820 8.0820 8.2541 8.2541 8.5682 8.5682 8.7102 8.7102 8.8571 8.8571 8.8737 8.8737 8.9818 8.9818 9.0255 9.0255 9.7579 9.7579 9.9038 9.9038 10.0858 10.0858 k = 0.0521 0.0301-0.0000 ( 6712 PWs) bands (ev): -2.7283 -2.7283 -2.3640 -2.3640 -1.3518 -1.3518 -0.6251 -0.6251 3.2942 3.2942 4.7802 4.7802 5.6197 5.6197 5.6457 5.6457 5.7030 5.7030 5.9067 5.9067 6.4014 6.4014 8.0428 8.0428 8.2476 8.2476 8.4909 8.4909 8.6904 8.6904 8.8215 8.8215 8.8471 8.8471 8.9700 8.9700 9.0357 9.0357 9.7572 9.7572 9.9651 9.9651 10.1041 10.1041 k = 0.0625 0.0361-0.0000 ( 6708 PWs) bands (ev): -2.7146 -2.7146 -2.3546 -2.3546 -1.3389 -1.3389 -0.6231 -0.6231 3.3141 3.3141 4.7903 4.7903 5.5450 5.5450 5.6335 5.6335 5.7057 5.7057 5.9085 5.9085 6.4614 6.4614 7.9927 7.9927 8.2433 8.2433 8.4081 8.4081 8.6586 8.6586 8.7845 8.7845 8.8178 8.8178 8.9518 8.9518 9.0504 9.0504 9.7566 9.7566 10.0240 10.0240 10.1324 10.1324 k = 0.0729 0.0421-0.0000 ( 6696 PWs) bands (ev): -2.6985 -2.6985 -2.3436 -2.3436 -1.3238 -1.3238 -0.6208 -0.6208 3.3376 3.3376 4.8021 4.8021 5.4698 5.4698 5.6185 5.6185 5.7096 5.7096 5.9107 5.9107 6.5188 6.5188 7.9332 7.9332 8.2399 8.2399 8.3222 8.3222 8.6103 8.6103 8.7515 8.7515 8.7867 8.7867 8.9283 8.9283 9.0689 9.0689 9.7563 9.7563 10.0713 10.0713 10.1744 10.1744 k = 0.0833 0.0481-0.0000 ( 6696 PWs) bands (ev): -2.6801 -2.6801 -2.3310 -2.3310 -1.3063 -1.3063 -0.6180 -0.6180 3.3644 3.3644 4.8154 4.8154 5.3947 5.3947 5.6009 5.6009 5.7146 5.7146 5.9130 5.9130 6.5731 6.5731 7.8656 7.8656 8.2272 8.2272 8.2437 8.2437 8.5451 8.5451 8.7234 8.7234 8.7549 8.7549 8.9005 8.9005 9.0906 9.0906 9.7569 9.7569 10.1068 10.1068 10.2228 10.2228 k = 0.0938 0.0541-0.0000 ( 6714 PWs) bands (ev): -2.6594 -2.6594 -2.3169 -2.3169 -1.2866 -1.2866 -0.6148 -0.6148 3.3947 3.3947 4.8302 4.8302 5.3201 5.3201 5.5811 5.5811 5.7204 5.7204 5.9156 5.9156 6.6236 6.6236 7.7916 7.7916 8.1426 8.1426 8.2349 8.2349 8.4663 8.4663 8.6976 8.6976 8.7239 8.7239 8.8691 8.8691 9.1153 9.1153 9.7584 9.7584 10.1372 10.1372 10.2601 10.2601 k = 0.1042 0.0601-0.0000 ( 6692 PWs) bands (ev): -2.6365 -2.6365 -2.3013 -2.3013 -1.2647 -1.2647 -0.6110 -0.6110 3.4283 3.4283 4.8464 4.8464 5.2464 5.2464 5.5593 5.5593 5.7268 5.7268 5.9182 5.9182 6.6699 6.6699 7.7123 7.7123 8.0528 8.0528 8.2290 8.2290 8.3771 8.3771 8.6716 8.6716 8.6947 8.6947 8.8347 8.8347 9.1427 9.1427 9.7614 9.7614 10.1665 10.1665 10.2795 10.2795 k = 0.1146 0.0662-0.0000 ( 6700 PWs) bands (ev): -2.6114 -2.6114 -2.2842 -2.2842 -1.2407 -1.2407 -0.6068 -0.6068 3.4651 3.4651 4.8637 4.8637 5.1738 5.1738 5.5356 5.5356 5.7337 5.7337 5.9210 5.9210 6.7114 6.7114 7.6288 7.6288 7.9628 7.9628 8.2201 8.2201 8.2801 8.2801 8.6441 8.6441 8.6684 8.6684 8.7978 8.7978 9.1726 9.1726 9.7661 9.7661 10.1956 10.1956 10.2887 10.2887 k = 0.1250 0.0722-0.0000 ( 6690 PWs) bands (ev): -2.5843 -2.5843 -2.2658 -2.2658 -1.2145 -1.2145 -0.6020 -0.6020 3.5051 3.5051 4.8822 4.8822 5.1025 5.1025 5.5102 5.5102 5.7409 5.7409 5.9237 5.9237 6.7477 6.7477 7.5422 7.5422 7.8731 7.8731 8.1743 8.1743 8.2101 8.2101 8.6145 8.6145 8.6458 8.6458 8.7589 8.7589 9.2049 9.2049 9.7730 9.7730 10.2226 10.2226 10.2965 10.2965 k = 0.1354 0.0782-0.0000 ( 6692 PWs) bands (ev): -2.5551 -2.5551 -2.2462 -2.2462 -1.1863 -1.1863 -0.5965 -0.5965 3.5480 3.5480 4.9014 4.9014 5.0330 5.0330 5.4832 5.4832 5.7483 5.7483 5.9264 5.9264 6.7783 6.7783 7.4535 7.4535 7.7839 7.7839 8.0664 8.0664 8.1936 8.1936 8.5821 8.5821 8.6275 8.6275 8.7186 8.7186 9.2393 9.2393 9.7824 9.7824 10.2429 10.2429 10.3101 10.3101 k = 0.1458 0.0842-0.0000 ( 6708 PWs) bands (ev): -2.5241 -2.5241 -2.2253 -2.2253 -1.1560 -1.1560 -0.5904 -0.5904 3.5937 3.5937 4.9213 4.9213 4.9654 4.9654 5.4547 5.4547 5.7557 5.7557 5.9290 5.9290 6.8025 6.8025 7.3638 7.3638 7.6951 7.6951 7.9545 7.9545 8.1741 8.1741 8.5466 8.5466 8.6132 8.6132 8.6777 8.6777 9.2756 9.2756 9.7948 9.7948 10.2538 10.2538 10.3295 10.3295 k = 0.1562 0.0902-0.0000 ( 6700 PWs) bands (ev): -2.4913 -2.4913 -2.2033 -2.2033 -1.1238 -1.1238 -0.5835 -0.5835 3.6421 3.6421 4.9000 4.9000 4.9417 4.9417 5.4248 5.4248 5.7630 5.7630 5.9314 5.9314 6.8194 6.8194 7.2744 7.2744 7.6063 7.6063 7.8412 7.8412 8.1515 8.1515 8.5080 8.5080 8.6004 8.6004 8.6387 8.6387 9.3134 9.3134 9.8105 9.8105 10.2592 10.2592 10.3407 10.3407 k = 0.1667 0.0962-0.0000 ( 6700 PWs) bands (ev): -2.4569 -2.4569 -2.1802 -2.1802 -1.0897 -1.0897 -0.5758 -0.5758 3.6928 3.6928 4.8371 4.8371 4.9621 4.9621 5.3934 5.3934 5.7701 5.7701 5.9337 5.9337 6.8274 6.8274 7.1869 7.1869 7.5165 7.5165 7.7291 7.7291 8.1265 8.1265 8.4662 8.4662 8.5772 8.5772 8.6129 8.6129 9.3526 9.3526 9.8301 9.8301 10.2628 10.2628 10.3386 10.3386 k = 0.1771 0.1022-0.0000 ( 6704 PWs) bands (ev): -2.4209 -2.4209 -2.1562 -2.1562 -1.0538 -1.0538 -0.5672 -0.5672 3.7454 3.7454 4.7770 4.7770 4.9824 4.9824 5.3605 5.3605 5.7768 5.7768 5.9357 5.9357 6.8241 6.8241 7.1041 7.1041 7.4237 7.4237 7.6217 7.6217 8.1000 8.1000 8.4215 8.4215 8.5386 8.5386 8.6050 8.6050 9.3927 9.3927 9.8537 9.8537 10.2663 10.2663 10.3339 10.3339 k = 0.1875 0.1083-0.0000 ( 6692 PWs) bands (ev): -2.3836 -2.3836 -2.1313 -2.1313 -1.0162 -1.0162 -0.5576 -0.5576 3.7996 3.7996 4.7203 4.7203 5.0021 5.0021 5.3261 5.3261 5.7830 5.7830 5.9374 5.9374 6.8056 6.8056 7.0301 7.0301 7.3256 7.3256 7.5230 7.5230 8.0727 8.0727 8.3741 8.3741 8.4961 8.4961 8.6026 8.6026 9.4335 9.4335 9.8819 9.8819 10.2704 10.2704 10.3321 10.3321 k = 0.1979 0.1143-0.0000 ( 6696 PWs) bands (ev): -2.3451 -2.3451 -2.1057 -2.1057 -0.9770 -0.9770 -0.5469 -0.5469 3.8547 3.8547 4.6676 4.6676 5.0208 5.0208 5.2900 5.2900 5.7885 5.7885 5.9387 5.9387 6.7673 6.7673 6.9693 6.9693 7.2206 7.2206 7.4361 7.4361 8.0455 8.0455 8.3242 8.3242 8.4531 8.4531 8.6021 8.6021 9.4748 9.4748 9.9148 9.9148 10.2757 10.2757 10.3346 10.3346 k = 0.2083 0.1203-0.0000 ( 6712 PWs) bands (ev): -2.3056 -2.3056 -2.0795 -2.0795 -0.9363 -0.9363 -0.5350 -0.5350 3.9096 3.9096 4.6197 4.6197 5.0379 5.0379 5.2522 5.2522 5.7934 5.7934 5.9398 5.9398 6.7102 6.7102 6.9207 6.9207 7.1099 7.1099 7.3619 7.3619 8.0188 8.0188 8.2723 8.2723 8.4103 8.4103 8.6021 8.6021 9.5163 9.5163 9.9527 9.9527 10.2830 10.2830 10.3416 10.3416 k = 0.2188 0.1263-0.0000 ( 6710 PWs) bands (ev): -2.2652 -2.2652 -2.0527 -2.0527 -0.8941 -0.8941 -0.5218 -0.5218 3.9630 3.9630 4.5781 4.5781 5.0523 5.0523 5.2130 5.2130 5.7974 5.7974 5.9404 5.9404 6.6413 6.6413 6.8767 6.8767 6.9968 6.9968 7.2993 7.2993 7.9932 7.9932 8.2188 8.2188 8.3681 8.3681 8.6021 8.6021 9.5580 9.5580 9.9956 9.9956 10.2932 10.2932 10.3525 10.3525 k = 0.2292 0.1323-0.0000 ( 6706 PWs) bands (ev): -2.2243 -2.2243 -2.0254 -2.0254 -0.8507 -0.8507 -0.5070 -0.5070 4.0125 4.0125 4.5449 4.5449 5.0615 5.0615 5.1741 5.1741 5.8005 5.8005 5.9406 5.9406 6.5676 6.5676 6.8251 6.8251 6.8900 6.8900 7.2464 7.2464 7.9687 7.9687 8.1641 8.1641 8.3270 8.3270 8.6015 8.6015 9.5998 9.5998 10.0433 10.0433 10.3071 10.3071 10.3666 10.3666 k = 0.2396 0.1383-0.0000 ( 6698 PWs) bands (ev): -2.1829 -2.1829 -1.9979 -1.9979 -0.8062 -0.8062 -0.4907 -0.4907 4.0549 4.0549 4.5234 4.5234 5.0580 5.0580 5.1422 5.1422 5.8026 5.8026 5.9404 5.9404 6.4930 6.4930 6.7413 6.7413 6.8140 6.8140 7.2015 7.2015 7.9453 7.9453 8.1089 8.1089 8.2870 8.2870 8.6002 8.6002 9.6420 9.6420 10.0958 10.0958 10.3252 10.3252 10.3834 10.3834 k = 0.2500 0.1443-0.0000 ( 6702 PWs) bands (ev): -2.1414 -2.1414 -1.9702 -1.9702 -0.7606 -0.7606 -0.4726 -0.4726 4.0860 4.0860 4.5173 4.5173 5.0297 5.0297 5.1286 5.1286 5.8037 5.8037 5.9398 5.9398 6.4189 6.4189 6.6363 6.6363 6.7600 6.7600 7.1626 7.1626 7.9227 7.9227 8.0541 8.0541 8.2485 8.2485 8.5979 8.5979 9.6845 9.6845 10.1525 10.1525 10.3477 10.3477 10.4023 10.4023 k = 0.2604 0.1504-0.0000 ( 6696 PWs) bands (ev): -2.1000 -2.1000 -1.9425 -1.9425 -0.7143 -0.7143 -0.4527 -0.4527 4.1026 4.1026 4.5298 4.5298 4.9810 4.9810 5.1282 5.1282 5.8037 5.8037 5.9387 5.9387 6.3440 6.3440 6.5341 6.5341 6.7085 6.7085 7.1278 7.1278 7.8994 7.8994 8.0015 8.0015 8.2115 8.2115 8.5948 8.5948 9.7277 9.7277 10.2133 10.2133 10.3746 10.3746 10.4230 10.4230 k = 0.2708 0.1564-0.0000 ( 6712 PWs) bands (ev): -2.0589 -2.0589 -1.9148 -1.9148 -0.6673 -0.6673 -0.4307 -0.4307 4.1045 4.1045 4.5608 4.5608 4.9216 4.9216 5.1308 5.1308 5.8027 5.8027 5.9373 5.9373 6.2649 6.2649 6.4436 6.4436 6.6568 6.6568 7.0959 7.0959 7.8724 7.8724 7.9546 7.9546 8.1763 8.1763 8.5908 8.5908 9.7715 9.7715 10.2774 10.2774 10.4057 10.4057 10.4451 10.4451 k = 0.2812 0.1624-0.0000 ( 6716 PWs) bands (ev): -2.0184 -2.0184 -1.8872 -1.8872 -0.6200 -0.6200 -0.4065 -0.4065 4.0949 4.0949 4.6065 4.6065 4.8551 4.8551 5.1330 5.1330 5.8008 5.8008 5.9355 5.9355 6.1780 6.1780 6.3704 6.3704 6.6052 6.6052 7.0656 7.0656 7.8363 7.8363 7.9188 7.9188 8.1429 8.1429 8.5862 8.5862 9.8163 9.8163 10.3446 10.3446 10.4402 10.4402 10.4686 10.4686 k = 0.2917 0.1684-0.0000 ( 6720 PWs) bands (ev): -1.9787 -1.9787 -1.8600 -1.8600 -0.5724 -0.5724 -0.3800 -0.3800 4.0782 4.0782 4.6616 4.6616 4.7836 4.7836 5.1335 5.1335 5.7978 5.7978 5.9332 5.9332 6.0836 6.0836 6.3150 6.3150 6.5542 6.5542 7.0363 7.0363 7.7905 7.7905 7.8949 7.8949 8.1116 8.1116 8.5811 8.5811 9.8620 9.8620 10.4142 10.4142 10.4754 10.4754 10.4955 10.4955 k = 0.3021 0.1744-0.0000 ( 6722 PWs) bands (ev): -1.9401 -1.9401 -1.8332 -1.8332 -0.5249 -0.5249 -0.3512 -0.3512 4.0575 4.0575 4.6922 4.6922 4.7379 4.7379 5.1321 5.1321 5.7940 5.7940 5.9302 5.9302 5.9860 5.9860 6.2739 6.2739 6.5044 6.5044 7.0075 7.0075 7.7397 7.7397 7.8783 7.8783 8.0823 8.0823 8.5757 8.5757 9.9087 9.9087 10.4858 10.4858 10.5042 10.5042 10.5319 10.5319 k = 0.3125 0.1804-0.0000 ( 6726 PWs) bands (ev): -1.9028 -1.9028 -1.8069 -1.8069 -0.4776 -0.4776 -0.3199 -0.3199 4.0351 4.0351 4.6172 4.6172 4.7974 4.7974 5.1285 5.1285 5.7894 5.7894 5.8852 5.8852 5.9297 5.9297 6.2437 6.2437 6.4562 6.4562 6.9792 6.9792 7.6873 7.6873 7.8656 7.8656 8.0553 8.0553 8.5702 8.5702 9.9564 9.9564 10.5267 10.5267 10.5585 10.5585 10.5768 10.5768 k = 0.3229 0.1864-0.0000 ( 6728 PWs) bands (ev): -1.8671 -1.8671 -1.7813 -1.7813 -0.4306 -0.4306 -0.2864 -0.2864 4.0124 4.0124 4.5316 4.5316 4.8662 4.8662 5.1229 5.1229 5.7839 5.7839 5.7897 5.7897 5.9259 5.9259 6.2217 6.2217 6.4101 6.4101 6.9514 6.9514 7.6351 7.6351 7.8550 7.8550 8.0306 8.0306 8.5650 8.5650 10.0050 10.0050 10.5462 10.5462 10.6238 10.6238 10.6339 10.6339 k = 0.3333 0.1925-0.0000 ( 6734 PWs) bands (ev): -1.8331 -1.8331 -1.7565 -1.7565 -0.3842 -0.3842 -0.2508 -0.2508 3.9902 3.9902 4.4427 4.4427 4.9361 4.9361 5.1153 5.1153 5.6969 5.6969 5.7783 5.7783 5.9227 5.9227 6.2059 6.2059 6.3666 6.3666 6.9241 6.9241 7.5838 7.5838 7.8456 7.8456 8.0082 8.0082 8.5602 8.5602 10.0544 10.0544 10.5629 10.5629 10.6759 10.6759 10.7070 10.7070 k = 0.3438 0.1985-0.0000 ( 6740 PWs) bands (ev): -1.8009 -1.8009 -1.7326 -1.7326 -0.3384 -0.3384 -0.2135 -0.2135 3.9690 3.9690 4.3521 4.3521 5.0049 5.0049 5.1061 5.1061 5.6094 5.6094 5.7720 5.7720 5.9195 5.9195 6.1946 6.1946 6.3261 6.3261 6.8975 6.8975 7.5339 7.5339 7.8368 7.8368 7.9883 7.9883 8.5560 8.5560 10.1043 10.1043 10.5768 10.5768 10.7293 10.7293 10.7802 10.7802 k = 0.3542 0.2045-0.0000 ( 6736 PWs) bands (ev): -1.7708 -1.7708 -1.7097 -1.7097 -0.2932 -0.2932 -0.1748 -0.1748 3.9490 3.9490 4.2608 4.2608 5.0617 5.0617 5.1043 5.1043 5.5287 5.5287 5.7654 5.7654 5.9163 5.9163 6.1860 6.1860 6.2895 6.2895 6.8720 6.8720 7.4858 7.4858 7.8282 7.8282 7.9708 7.9708 8.5525 8.5525 10.1545 10.1545 10.5881 10.5881 10.7841 10.7841 10.8519 10.8519 k = 0.3646 0.2105-0.0000 ( 6730 PWs) bands (ev): -1.7428 -1.7428 -1.6879 -1.6879 -0.2487 -0.2487 -0.1353 -0.1353 3.9304 3.9304 4.1701 4.1701 5.0623 5.0623 5.1522 5.1522 5.4566 5.4566 5.7585 5.7585 5.9130 5.9130 6.1776 6.1776 6.2587 6.2587 6.8478 6.8478 7.4396 7.4396 7.8196 7.8196 7.9557 7.9557 8.5498 8.5498 10.2047 10.2047 10.5971 10.5971 10.8397 10.8397 10.9213 10.9213 k = 0.3750 0.2165-0.0000 ( 6746 PWs) bands (ev): -1.7170 -1.7170 -1.6672 -1.6672 -0.2049 -0.2049 -0.0957 -0.0957 3.9127 3.9127 4.0812 4.0812 5.0401 5.0401 5.2140 5.2140 5.3953 5.3953 5.7516 5.7516 5.9098 5.9098 6.1656 6.1656 6.2364 6.2364 6.8253 6.8253 7.3957 7.3957 7.8107 7.8107 7.9429 7.9429 8.5481 8.5481 10.2545 10.2545 10.6042 10.6042 10.8956 10.8956 10.9872 10.9872 k = 0.3854 0.2225-0.0000 ( 6746 PWs) bands (ev): -1.6934 -1.6934 -1.6479 -1.6479 -0.1619 -0.1619 -0.0565 -0.0565 3.8950 3.8950 3.9964 3.9964 5.0098 5.0098 5.2702 5.2702 5.3495 5.3495 5.7447 5.7447 5.9067 5.9067 6.1477 6.1477 6.2248 6.2248 6.8048 6.8048 7.3541 7.3541 7.8016 7.8016 7.9322 7.9322 8.5472 8.5472 10.3035 10.3035 10.6099 10.6099 10.9513 10.9513 11.0485 11.0485 k = 0.3958 0.2285-0.0000 ( 6748 PWs) bands (ev): -1.6721 -1.6721 -1.6300 -1.6300 -0.1202 -0.1202 -0.0183 -0.0183 3.8702 3.8702 3.9237 3.9237 4.9728 4.9728 5.2868 5.2868 5.3513 5.3513 5.7380 5.7380 5.9036 5.9036 6.1258 6.1258 6.2211 6.2211 6.7864 6.7864 7.3152 7.3152 7.7924 7.7924 7.9233 7.9233 8.5471 8.5471 10.3512 10.3512 10.6147 10.6147 11.0064 11.0064 11.1042 11.1042 k = 0.4062 0.2345-0.0000 ( 6740 PWs) bands (ev): -1.6530 -1.6530 -1.6135 -1.6135 -0.0799 -0.0799 0.0183 0.0183 3.8145 3.8145 3.8875 3.8875 4.9313 4.9313 5.2647 5.2647 5.3977 5.3977 5.7315 5.7315 5.9008 5.9008 6.1034 6.1034 6.2218 6.2218 6.7704 6.7704 7.2791 7.2791 7.7832 7.7832 7.9160 7.9160 8.5477 8.5477 10.3970 10.3970 10.6190 10.6190 11.0602 11.0602 11.1534 11.1534 k = 0.4167 0.2406-0.0000 ( 6744 PWs) bands (ev): -1.6361 -1.6361 -1.5986 -1.5986 -0.0416 -0.0416 0.0528 0.0528 3.7445 3.7445 3.8724 3.8724 4.8878 4.8878 5.2448 5.2448 5.4451 5.4451 5.7255 5.7255 5.8981 5.8981 6.0822 6.0822 6.2246 6.2246 6.7569 6.7569 7.2460 7.2460 7.7743 7.7743 7.9100 7.9100 8.5490 8.5490 10.4405 10.4405 10.6230 10.6230 11.1122 11.1122 11.1956 11.1956 k = 0.4271 0.2466-0.0000 ( 6740 PWs) bands (ev): -1.6214 -1.6214 -1.5853 -1.5853 -0.0058 -0.0058 0.0847 0.0847 3.6771 3.6771 3.8621 3.8621 4.8448 4.8448 5.2298 5.2298 5.4881 5.4881 5.7199 5.7199 5.8957 5.8957 6.0632 6.0632 6.2285 6.2285 6.7460 6.7460 7.2161 7.2161 7.7658 7.7658 7.9050 7.9050 8.5507 8.5507 10.4810 10.4810 10.6267 10.6267 11.1620 11.1620 11.2306 11.2306 k = 0.4375 0.2526-0.0000 ( 6738 PWs) bands (ev): -1.6088 -1.6088 -1.5736 -1.5736 0.0268 0.0268 0.1135 0.1135 3.6159 3.6159 3.8541 3.8541 4.8045 4.8045 5.2187 5.2187 5.5256 5.5256 5.7150 5.7150 5.8936 5.8936 6.0466 6.0466 6.2327 6.2327 6.7375 6.7375 7.1896 7.1896 7.7581 7.7581 7.9009 7.9009 8.5527 8.5527 10.5179 10.5179 10.6303 10.6303 11.2089 11.2089 11.2590 11.2590 k = 0.4479 0.2586-0.0000 ( 6730 PWs) bands (ev): -1.5983 -1.5983 -1.5636 -1.5636 0.0557 0.0557 0.1388 0.1388 3.5620 3.5620 3.8476 3.8476 4.7684 4.7684 5.2106 5.2106 5.5573 5.5573 5.7106 5.7106 5.8917 5.8917 6.0327 6.0327 6.2368 6.2368 6.7312 6.7312 7.1667 7.1667 7.7512 7.7512 7.8975 7.8975 8.5547 8.5547 10.5505 10.5505 10.6336 10.6336 11.2524 11.2524 11.2812 11.2812 k = 0.4583 0.2646-0.0000 ( 6726 PWs) bands (ev): -1.5897 -1.5897 -1.5554 -1.5554 0.0803 0.0803 0.1602 0.1602 3.5167 3.5167 3.8426 3.8426 4.7377 4.7377 5.2047 5.2047 5.5829 5.5829 5.7071 5.7071 5.8901 5.8901 6.0214 6.0214 6.2406 6.2406 6.7267 6.7267 7.1477 7.1477 7.7453 7.7453 7.8948 7.8948 8.5567 8.5567 10.5782 10.5782 10.6365 10.6365 11.2908 11.2908 11.2992 11.2992 k = 0.4688 0.2706-0.0000 ( 6730 PWs) bands (ev): -1.5831 -1.5831 -1.5490 -1.5490 0.1000 0.1000 0.1773 0.1773 3.4805 3.4805 3.8388 3.8388 4.7130 4.7130 5.2005 5.2005 5.6026 5.6026 5.7042 5.7042 5.8889 5.8889 6.0128 6.0128 6.2439 6.2439 6.7238 6.7238 7.1327 7.1327 7.7406 7.7406 7.8927 7.8927 8.5584 8.5584 10.6005 10.6005 10.6389 10.6389 11.3090 11.3090 11.3280 11.3280 k = 0.4792 0.2766-0.0000 ( 6722 PWs) bands (ev): -1.5784 -1.5784 -1.5444 -1.5444 0.1144 0.1144 0.1898 0.1898 3.4542 3.4542 3.8362 3.8362 4.6950 4.6950 5.1977 5.1977 5.6164 5.6164 5.7023 5.7023 5.8880 5.8880 6.0067 6.0067 6.2463 6.2463 6.7221 6.7221 7.1218 7.1218 7.7372 7.7372 7.8912 7.8912 8.5597 8.5597 10.6168 10.6168 10.6407 10.6407 11.3175 11.3175 11.3564 11.3564 k = 0.4896 0.2827-0.0000 ( 6722 PWs) bands (ev): -1.5756 -1.5756 -1.5416 -1.5416 0.1232 0.1232 0.1975 0.1975 3.4382 3.4382 3.8346 3.8346 4.6841 4.6841 5.1961 5.1961 5.6246 5.6246 5.7011 5.7011 5.8875 5.8875 6.0031 6.0031 6.2478 6.2478 6.7212 6.7212 7.1152 7.1152 7.7351 7.7351 7.8903 7.8903 8.5606 8.5606 10.6268 10.6268 10.6417 10.6417 11.3222 11.3222 11.3763 11.3763 k = 0.5000 0.2887-0.0000 ( 6722 PWs) bands (ev): -1.5747 -1.5747 -1.5407 -1.5407 0.1261 0.1261 0.2000 0.2000 3.4328 3.4328 3.8341 3.8341 4.6804 4.6804 5.1956 5.1956 5.6273 5.6273 5.7007 5.7007 5.8873 5.8873 6.0020 6.0020 6.2483 6.2483 6.7209 6.7209 7.1130 7.1130 7.7344 7.7344 7.8901 7.8901 8.5609 8.5609 10.6302 10.6302 10.6421 10.6421 11.3238 11.3238 11.3837 11.3837 k = 0.5000 0.2887-0.0000 ( 6722 PWs) bands (ev): -1.5747 -1.5747 -1.5407 -1.5407 0.1261 0.1261 0.2000 0.2000 3.4328 3.4328 3.8341 3.8341 4.6804 4.6804 5.1956 5.1956 5.6273 5.6273 5.7007 5.7007 5.8873 5.8873 6.0020 6.0020 6.2483 6.2483 6.7209 6.7209 7.1130 7.1130 7.7344 7.7344 7.8901 7.8901 8.5609 8.5609 10.6302 10.6302 10.6421 10.6421 11.3238 11.3238 11.3837 11.3837 k = 0.4940 0.2990-0.0000 ( 6730 PWs) bands (ev): -1.5743 -1.5743 -1.5404 -1.5404 0.1267 0.1267 0.2004 0.2004 3.4343 3.4343 3.8356 3.8356 4.6806 4.6806 5.1953 5.1953 5.6276 5.6276 5.7002 5.7002 5.8841 5.8841 6.0024 6.0024 6.2484 6.2484 6.7196 6.7196 7.1103 7.1103 7.7345 7.7345 7.8871 7.8871 8.5602 8.5602 10.6266 10.6266 10.6488 10.6488 11.3168 11.3168 11.3815 11.3815 k = 0.4881 0.3093-0.0000 ( 6722 PWs) bands (ev): -1.5731 -1.5731 -1.5396 -1.5396 0.1287 0.1287 0.2014 0.2014 3.4389 3.4389 3.8400 3.8400 4.6811 4.6811 5.1944 5.1944 5.6286 5.6286 5.6986 5.6986 5.8744 5.8744 6.0036 6.0036 6.2487 6.2487 6.7157 6.7157 7.1020 7.1020 7.7332 7.7332 7.8800 7.8800 8.5584 8.5584 10.6162 10.6162 10.6685 10.6685 11.2975 11.2975 11.3752 11.3752 k = 0.4821 0.3196-0.0000 ( 6734 PWs) bands (ev): -1.5711 -1.5711 -1.5382 -1.5382 0.1318 0.1318 0.2031 0.2031 3.4466 3.4466 3.8475 3.8475 4.6819 4.6819 5.1930 5.1930 5.6302 5.6302 5.6960 5.6960 5.8587 5.8587 6.0056 6.0056 6.2492 6.2492 6.7091 6.7091 7.0880 7.0880 7.7253 7.7253 7.8744 7.8744 8.5560 8.5560 10.5999 10.5999 10.7004 10.7004 11.2694 11.2694 11.3650 11.3650 k = 0.4762 0.3299-0.0000 ( 6736 PWs) bands (ev): -1.5684 -1.5684 -1.5363 -1.5363 0.1363 0.1363 0.2055 0.2055 3.4573 3.4573 3.8578 3.8578 4.6830 4.6830 5.1909 5.1909 5.6325 5.6325 5.6923 5.6923 5.8374 5.8374 6.0083 6.0083 6.2498 6.2498 6.6999 6.6999 7.0681 7.0681 7.7041 7.7041 7.8776 7.8776 8.5539 8.5539 10.5786 10.5786 10.7430 10.7430 11.2358 11.2358 11.3512 11.3512 k = 0.4702 0.3402-0.0000 ( 6728 PWs) bands (ev): -1.5650 -1.5650 -1.5340 -1.5340 0.1419 0.1419 0.2086 0.2086 3.4710 3.4710 3.8711 3.8711 4.6845 4.6845 5.1882 5.1882 5.6354 5.6354 5.6875 5.6875 5.8110 5.8110 6.0116 6.0116 6.2506 6.2506 6.6882 6.6882 7.0421 7.0421 7.6671 7.6671 7.8927 7.8927 8.5534 8.5534 10.5538 10.5538 10.7945 10.7945 11.1991 11.1991 11.3343 11.3343 k = 0.4643 0.3505-0.0000 ( 6730 PWs) bands (ev): -1.5609 -1.5609 -1.5311 -1.5311 0.1486 0.1486 0.2123 0.2123 3.4877 3.4877 3.8872 3.8872 4.6861 4.6861 5.1850 5.1850 5.6387 5.6387 5.6816 5.6816 5.7801 5.7801 6.0155 6.0155 6.2513 6.2513 6.6741 6.6741 7.0099 7.0099 7.6171 7.6171 7.9181 7.9181 8.5555 8.5555 10.5267 10.5267 10.8524 10.8524 11.1607 11.1607 11.3143 11.3143 k = 0.4583 0.3608-0.0000 ( 6732 PWs) bands (ev): -1.5561 -1.5561 -1.5278 -1.5278 0.1565 0.1565 0.2168 0.2168 3.5073 3.5073 3.9061 3.9061 4.6880 4.6880 5.1810 5.1810 5.6422 5.6422 5.6745 5.6745 5.7455 5.7455 6.0199 6.0199 6.2519 6.2519 6.6575 6.6575 6.9718 6.9718 7.5574 7.5574 7.9509 7.9509 8.5613 8.5613 10.4983 10.4983 10.9138 10.9138 11.1214 11.1214 11.2906 11.2906 k = 0.4524 0.3712-0.0000 ( 6730 PWs) bands (ev): -1.5508 -1.5508 -1.5240 -1.5240 0.1654 0.1654 0.2219 0.2219 3.5299 3.5299 3.9276 3.9276 4.6900 4.6900 5.1764 5.1764 5.6451 5.6451 5.6661 5.6661 5.7087 5.7087 6.0247 6.0247 6.2524 6.2524 6.6385 6.6385 6.9282 6.9282 7.4907 7.4907 7.9894 7.9894 8.5719 8.5719 10.4695 10.4695 10.9742 10.9742 11.0828 11.0828 11.2608 11.2608 k = 0.4464 0.3815-0.0000 ( 6730 PWs) bands (ev): -1.5450 -1.5450 -1.5199 -1.5199 0.1753 0.1753 0.2278 0.2278 3.5553 3.5553 3.9518 3.9518 4.6920 4.6920 5.1711 5.1711 5.6409 5.6409 5.6563 5.6563 5.6765 5.6765 6.0300 6.0300 6.2524 6.2524 6.6171 6.6171 6.8801 6.8801 7.4190 7.4190 8.0321 8.0321 8.5879 8.5879 10.4411 10.4411 11.0143 11.0143 11.0604 11.0604 11.2210 11.2210 k = 0.4405 0.3918-0.0000 ( 6740 PWs) bands (ev): -1.5387 -1.5387 -1.5154 -1.5154 0.1860 0.1860 0.2343 0.2343 3.5835 3.5835 3.9784 3.9784 4.6941 4.6941 5.1650 5.1650 5.6107 5.6107 5.6453 5.6453 5.6679 5.6679 6.0358 6.0358 6.2518 6.2518 6.5932 6.5932 6.8288 6.8288 7.3440 7.3440 8.0782 8.0782 8.6098 8.6098 10.4138 10.4138 10.9876 10.9876 11.0962 11.0962 11.1716 11.1716 k = 0.4345 0.4021-0.0000 ( 6736 PWs) bands (ev): -1.5320 -1.5320 -1.5106 -1.5106 0.1975 0.1975 0.2415 0.2415 3.6144 3.6144 4.0075 4.0075 4.6960 4.6960 5.1581 5.1581 5.5671 5.5671 5.6321 5.6321 5.6715 5.6715 6.0418 6.0418 6.2501 6.2501 6.5667 6.5667 6.7760 6.7760 7.2668 7.2668 8.1268 8.1268 8.6378 8.6378 10.3878 10.3878 10.9458 10.9458 11.1094 11.1094 11.1414 11.1414 k = 0.4286 0.4124-0.0000 ( 6738 PWs) bands (ev): -1.5251 -1.5251 -1.5056 -1.5056 0.2097 0.2097 0.2494 0.2494 3.6480 3.6480 4.0388 4.0388 4.6976 4.6976 5.1504 5.1504 5.5199 5.5199 5.6166 5.6166 5.6774 5.6774 6.0481 6.0481 6.2469 6.2469 6.5378 6.5378 6.7237 6.7237 7.1886 7.1886 8.1774 8.1774 8.6720 8.6720 10.3636 10.3636 10.9016 10.9016 11.0507 11.0507 11.1673 11.1692 k = 0.4226 0.4227-0.0000 ( 6736 PWs) bands (ev): -1.5179 -1.5179 -1.5003 -1.5003 0.2224 0.2224 0.2579 0.2579 3.6842 3.6842 4.0723 4.0723 4.6987 4.6987 5.1418 5.1418 5.4709 5.4709 5.5986 5.5986 5.6843 5.6843 6.0547 6.0547 6.2416 6.2416 6.5067 6.5067 6.6739 6.6739 7.1105 7.1105 8.2294 8.2294 8.7121 8.7121 10.3413 10.3413 10.8562 10.8562 10.9858 10.9858 11.1842 11.1843 k = 0.4167 0.4330-0.0000 ( 6740 PWs) bands (ev): -1.5107 -1.5107 -1.4950 -1.4950 0.2355 0.2355 0.2670 0.2670 3.7227 3.7227 4.1078 4.1078 4.6992 4.6992 5.1322 5.1322 5.4206 5.4206 5.5777 5.5777 5.6917 5.6917 6.0613 6.0613 6.2332 6.2332 6.4748 6.4748 6.6283 6.6283 7.0332 7.0332 8.2821 8.2821 8.7579 8.7579 10.3212 10.3212 10.8101 10.8101 10.9176 10.9176 11.1668 11.1668 k = 0.4107 0.4433-0.0000 ( 6740 PWs) bands (ev): -1.5034 -1.5034 -1.4895 -1.4895 0.2487 0.2487 0.2767 0.2767 3.7636 3.7636 4.1451 4.1451 4.6986 4.6986 5.1215 5.1215 5.3696 5.3696 5.5535 5.5535 5.6994 5.6994 6.0676 6.0676 6.2211 6.2211 6.4441 6.4441 6.5875 6.5875 6.9576 6.9576 8.3352 8.3352 8.8092 8.8092 10.3032 10.3032 10.7639 10.7639 10.8464 10.8464 11.1491 11.1491 k = 0.4048 0.4536-0.0000 ( 6748 PWs) bands (ev): -1.4961 -1.4961 -1.4841 -1.4841 0.2621 0.2621 0.2870 0.2870 3.8067 3.8067 4.1840 4.1840 4.6967 4.6967 5.1098 5.1098 5.3181 5.3181 5.5258 5.5258 5.7072 5.7072 6.0734 6.0734 6.2053 6.2053 6.4173 6.4173 6.5510 6.5510 6.8846 6.8846 8.3879 8.3879 8.8654 8.8654 10.2875 10.2875 10.7184 10.7184 10.7726 10.7726 11.1330 11.1330 k = 0.3988 0.4639-0.0000 ( 6734 PWs) bands (ev): -1.4890 -1.4890 -1.4786 -1.4786 0.2753 0.2753 0.2977 0.2977 3.8518 3.8518 4.2245 4.2245 4.6929 4.6929 5.0968 5.0968 5.2663 5.2663 5.4949 5.4949 5.7151 5.7151 6.0776 6.0776 6.1872 6.1872 6.3958 6.3958 6.5184 6.5184 6.8148 6.8148 8.4398 8.4398 8.9263 8.9263 10.2741 10.2741 10.6745 10.6745 10.6963 10.6963 11.1183 11.1183 k = 0.3929 0.4743-0.0000 ( 6738 PWs) bands (ev): -1.4822 -1.4822 -1.4733 -1.4733 0.2882 0.2882 0.3088 0.3088 3.8988 3.8988 4.2664 4.2664 4.6869 4.6869 5.0824 5.0824 5.2145 5.2145 5.4611 5.4611 5.7230 5.7230 6.0787 6.0787 6.1705 6.1705 6.3795 6.3795 6.4887 6.4887 6.7490 6.7490 8.4902 8.4902 8.9913 8.9913 10.2628 10.2628 10.6178 10.6178 10.6334 10.6334 11.1041 11.1041 k = 0.3869 0.4846-0.0000 ( 6730 PWs) bands (ev): -1.4756 -1.4756 -1.4682 -1.4682 0.3006 0.3006 0.3200 0.3200 3.9473 3.9473 4.3093 4.3093 4.6778 4.6778 5.0667 5.0667 5.1629 5.1629 5.4257 5.4257 5.7306 5.7306 6.0744 6.0744 6.1596 6.1596 6.3672 6.3672 6.4615 6.4615 6.6880 6.6880 8.5385 8.5385 9.0601 9.0601 10.2534 10.2534 10.5379 10.5379 10.5958 10.5958 11.0804 11.0804 k = 0.3810 0.4949-0.0000 ( 6720 PWs) bands (ev): -1.4695 -1.4695 -1.4633 -1.4633 0.3124 0.3124 0.3313 0.3313 3.9972 3.9972 4.3533 4.3533 4.6650 4.6650 5.0494 5.0494 5.1119 5.1119 5.3900 5.3900 5.7378 5.7378 6.0645 6.0645 6.1568 6.1568 6.3573 6.3573 6.4366 6.4366 6.6326 6.6326 8.5838 8.5838 9.1323 9.1323 10.2458 10.2458 10.4568 10.4568 10.5631 10.5631 11.0301 11.0301 k = 0.3750 0.5052-0.0000 ( 6720 PWs) bands (ev): -1.4638 -1.4638 -1.4587 -1.4587 0.3235 0.3235 0.3423 0.3423 4.0481 4.0481 4.3980 4.3980 4.6478 4.6478 5.0297 5.0297 5.0627 5.0627 5.3559 5.3559 5.7446 5.7446 6.0515 6.0515 6.1605 6.1605 6.3483 6.3483 6.4136 6.4136 6.5837 6.5837 8.6255 8.6255 9.2074 9.2074 10.2388 10.2388 10.3758 10.3758 10.5365 10.5365 10.9726 10.9726 k = 0.3690 0.5155-0.0000 ( 6720 PWs) bands (ev): -1.4587 -1.4587 -1.4545 -1.4545 0.3338 0.3338 0.3527 0.3527 4.0997 4.0997 4.4432 4.4432 4.6256 4.6256 5.0004 5.0004 5.0230 5.0230 5.3250 5.3250 5.7507 5.7507 6.0385 6.0385 6.1682 6.1682 6.3392 6.3392 6.3924 6.3924 6.5422 6.5422 8.6628 8.6628 9.2850 9.2850 10.2276 10.2276 10.3000 10.3000 10.5172 10.5172 10.9141 10.9141 k = 0.3631 0.5258-0.0000 ( 6728 PWs) bands (ev): -1.4543 -1.4543 -1.4508 -1.4508 0.3431 0.3431 0.3623 0.3623 4.1514 4.1514 4.4889 4.4889 4.5982 4.5982 4.9551 4.9551 5.0000 5.0000 5.2987 5.2987 5.7561 5.7561 6.0269 6.0269 6.1782 6.1782 6.3293 6.3293 6.3725 6.3725 6.5089 6.5089 8.6950 8.6950 9.3646 9.3646 10.1846 10.1846 10.2572 10.2572 10.5062 10.5062 10.8562 10.8562 k = 0.3571 0.5361-0.0000 ( 6722 PWs) bands (ev): -1.4505 -1.4505 -1.4476 -1.4476 0.3512 0.3512 0.3707 0.3707 4.2027 4.2027 4.5345 4.5345 4.5661 4.5661 4.9068 4.9068 4.9820 4.9820 5.2777 5.2777 5.7606 5.7606 6.0175 6.0175 6.1896 6.1896 6.3188 6.3188 6.3537 6.3537 6.4842 6.4842 8.7216 8.7216 9.4457 9.4457 10.1083 10.1083 10.2491 10.2491 10.5044 10.5044 10.7993 10.7993 k = 0.3512 0.5464-0.0000 ( 6718 PWs) bands (ev): -1.4475 -1.4475 -1.4449 -1.4449 0.3580 0.3580 0.3777 0.3777 4.2527 4.2527 4.5292 4.5292 4.5810 4.5810 4.8588 4.8588 4.9667 4.9667 5.2621 5.2621 5.7643 5.7643 6.0103 6.0103 6.2017 6.2017 6.3083 6.3083 6.3362 6.3362 6.4675 6.4675 8.7421 8.7421 9.5277 9.5277 10.0260 10.0260 10.2483 10.2483 10.5124 10.5124 10.7443 10.7443 k = 0.3452 0.5567-0.0000 ( 6718 PWs) bands (ev): -1.4453 -1.4453 -1.4430 -1.4430 0.3631 0.3631 0.3830 0.3830 4.3001 4.3001 4.4909 4.4909 4.6265 4.6265 4.8116 4.8116 4.9547 4.9547 5.2516 5.2516 5.7669 5.7669 6.0051 6.0051 6.2135 6.2135 6.2988 6.2988 6.3211 6.3211 6.4574 6.4574 8.7563 8.7563 9.6100 9.6100 9.9431 9.9431 10.2497 10.2497 10.5305 10.5305 10.6916 10.6916 k = 0.3393 0.5670-0.0000 ( 6728 PWs) bands (ev): -1.4440 -1.4440 -1.4417 -1.4417 0.3663 0.3663 0.3864 0.3864 4.3414 4.3414 4.4544 4.4544 4.6711 4.6711 4.7659 4.7659 4.9469 4.9469 5.2457 5.2457 5.7686 5.7686 6.0021 6.0021 6.2229 6.2229 6.2917 6.2917 6.3104 6.3104 6.4523 6.4523 8.7646 8.7646 9.6912 9.6912 9.8616 9.8616 10.2515 10.2515 10.5584 10.5584 10.6423 10.6423 k = 0.3333 0.5774-0.0000 ( 6744 PWs) bands (ev): -1.4435 -1.4435 -1.4413 -1.4413 0.3675 0.3675 0.3876 0.3876 4.3625 4.3625 4.4349 4.4349 4.7047 4.7047 4.7319 4.7319 4.9442 4.9442 5.2439 5.2439 5.7691 5.7691 6.0011 6.0011 6.2267 6.2267 6.2891 6.2891 6.3062 6.3062 6.4507 6.4507 8.7672 8.7672 9.7536 9.7536 9.7991 9.7991 10.2525 10.2525 10.5903 10.5903 10.6031 10.6031 k = 0.3333 0.5774-0.0000 ( 6744 PWs) bands (ev): -1.4435 -1.4435 -1.4413 -1.4413 0.3675 0.3675 0.3876 0.3876 4.3625 4.3625 4.4349 4.4349 4.7047 4.7047 4.7319 4.7319 4.9442 4.9442 5.2439 5.2439 5.7691 5.7691 6.0011 6.0011 6.2267 6.2267 6.2891 6.2891 6.3062 6.3062 6.4507 6.4507 8.7672 8.7672 9.7536 9.7536 9.7991 9.7991 10.2525 10.2525 10.5903 10.5903 10.6031 10.6031 k = 0.3273 0.5669-0.0000 ( 6728 PWs) bands (ev): -1.4440 -1.4440 -1.4418 -1.4418 0.3662 0.3662 0.3863 0.3863 4.3431 4.3431 4.4530 4.4530 4.6712 4.6712 4.7659 4.7659 4.9473 4.9473 5.2456 5.2456 5.7685 5.7685 6.0021 6.0021 6.2230 6.2230 6.2910 6.2910 6.3112 6.3112 6.4521 6.4521 8.7647 8.7647 9.6911 9.6911 9.8616 9.8616 10.2507 10.2507 10.5565 10.5565 10.6449 10.6449 k = 0.3212 0.5564-0.0000 ( 6728 PWs) bands (ev): -1.4455 -1.4455 -1.4432 -1.4432 0.3623 0.3623 0.3822 0.3822 4.3096 4.3096 4.4830 4.4830 4.6284 4.6284 4.8097 4.8097 4.9570 4.9570 5.2504 5.2504 5.7667 5.7667 6.0053 6.0053 6.2146 6.2146 6.2955 6.2955 6.3247 6.3247 6.4558 6.4558 8.7579 8.7579 9.6123 9.6123 9.9400 9.9400 10.2437 10.2437 10.5258 10.5258 10.7005 10.7005 k = 0.3152 0.5459-0.0000 ( 6716 PWs) bands (ev): -1.4481 -1.4481 -1.4456 -1.4456 0.3554 0.3554 0.3752 0.3752 4.2766 4.2766 4.5110 4.5110 4.5866 4.5866 4.8534 4.8534 4.9734 4.9734 5.2578 5.2578 5.7635 5.7635 6.0105 6.0105 6.2047 6.2047 6.3031 6.3031 6.3434 6.3434 6.4618 6.4618 8.7477 8.7477 9.5347 9.5347 10.0162 10.0162 10.2289 10.2289 10.5062 10.5062 10.7633 10.7633 k = 0.3091 0.5354-0.0000 ( 6712 PWs) bands (ev): -1.4518 -1.4518 -1.4491 -1.4491 0.3456 0.3456 0.3650 0.3650 4.2477 4.2477 4.5317 4.5317 4.5500 4.5500 4.8961 4.8961 4.9960 4.9960 5.2675 5.2675 5.7586 5.7586 6.0176 6.0176 6.1952 6.1952 6.3141 6.3141 6.3649 6.3649 6.4701 6.4701 8.7349 8.7349 9.4596 9.4596 10.0873 10.0873 10.2056 10.2056 10.4991 10.4991 10.8313 10.8313 k = 0.3030 0.5249-0.0000 ( 6712 PWs) bands (ev): -1.4567 -1.4567 -1.4536 -1.4536 0.3325 0.3325 0.3516 0.3516 4.2240 4.2240 4.5045 4.5045 4.5595 4.5595 4.9376 4.9376 5.0241 5.0241 5.2792 5.2792 5.7518 5.7518 6.0263 6.0263 6.1874 6.1874 6.3284 6.3284 6.3882 6.3882 6.4811 6.4811 8.7205 8.7205 9.3873 9.3873 10.1399 10.1399 10.1869 10.1869 10.5039 10.5039 10.8979 10.8979 k = 0.2970 0.5144-0.0000 ( 6712 PWs) bands (ev): -1.4628 -1.4628 -1.4594 -1.4594 0.3161 0.3161 0.3348 0.3348 4.2066 4.2066 4.4678 4.4678 4.5779 4.5779 4.9775 4.9775 5.0564 5.0564 5.2928 5.2928 5.7426 5.7426 6.0358 6.0358 6.1825 6.1825 6.3458 6.3458 6.4125 6.4125 6.4954 6.4954 8.7052 8.7052 9.3185 9.3185 10.1186 10.1186 10.2278 10.2278 10.5184 10.5184 10.8866 10.8866 k = 0.2909 0.5039-0.0000 ( 6720 PWs) bands (ev): -1.4702 -1.4702 -1.4663 -1.4663 0.2965 0.2965 0.3147 0.3147 4.1958 4.1958 4.4325 4.4325 4.5957 4.5957 5.0155 5.0155 5.0915 5.0915 5.3081 5.3081 5.7305 5.7305 6.0458 6.0458 6.1814 6.1814 6.3660 6.3660 6.4373 6.4373 6.5136 6.5136 8.6898 8.6898 9.2533 9.2533 10.0730 10.0730 10.2781 10.2781 10.5406 10.5406 10.8457 10.8457 k = 0.2848 0.4934-0.0000 ( 6720 PWs) bands (ev): -1.4789 -1.4789 -1.4744 -1.4744 0.2735 0.2735 0.2913 0.2913 4.1920 4.1920 4.3991 4.3991 4.6136 4.6136 5.0513 5.0513 5.1282 5.1282 5.3250 5.3250 5.7149 5.7149 6.0556 6.0556 6.1848 6.1848 6.3884 6.3884 6.4629 6.4629 6.5365 6.5365 8.6750 8.6750 9.1923 9.1923 10.0209 10.0209 10.3174 10.3174 10.5686 10.5686 10.8130 10.8130 k = 0.2788 0.4829-0.0000 ( 6720 PWs) bands (ev): -1.4890 -1.4890 -1.4837 -1.4837 0.2473 0.2473 0.2648 0.2648 4.1952 4.1952 4.3679 4.3679 4.6323 4.6323 5.0846 5.0846 5.1657 5.1657 5.3437 5.3437 5.6956 5.6956 6.0657 6.0657 6.1923 6.1923 6.4123 6.4123 6.4901 6.4901 6.5641 6.5641 8.6612 8.6612 9.1358 9.1358 9.9646 9.9646 10.3399 10.3399 10.6011 10.6011 10.7952 10.7952 k = 0.2727 0.4724-0.0000 ( 6716 PWs) bands (ev): -1.5005 -1.5005 -1.4944 -1.4944 0.2180 0.2180 0.2353 0.2353 4.2053 4.2053 4.3390 4.3390 4.6527 4.6527 5.1151 5.1151 5.2030 5.2030 5.3642 5.3642 5.6725 5.6725 6.0767 6.0767 6.2029 6.2029 6.4370 6.4370 6.5200 6.5200 6.5962 6.5962 8.6488 8.6488 9.0842 9.0842 9.9047 9.9047 10.3415 10.3415 10.6370 10.6370 10.7969 10.7969 k = 0.2667 0.4619-0.0000 ( 6728 PWs) bands (ev): -1.5136 -1.5136 -1.5063 -1.5063 0.1859 0.1859 0.2030 0.2030 4.2223 4.2223 4.3125 4.3125 4.6749 4.6749 5.1420 5.1420 5.2396 5.2396 5.3867 5.3867 5.6462 5.6462 6.0896 6.0896 6.2147 6.2147 6.4621 6.4621 6.5537 6.5537 6.6325 6.6325 8.6384 8.6384 9.0379 9.0379 9.8419 9.8419 10.3225 10.3225 10.6758 10.6758 10.8182 10.8182 k = 0.2606 0.4514-0.0000 ( 6738 PWs) bands (ev): -1.5282 -1.5282 -1.5194 -1.5194 0.1513 0.1513 0.1680 0.1680 4.2454 4.2454 4.2888 4.2888 4.6994 4.6994 5.1645 5.1645 5.2754 5.2754 5.4114 5.4114 5.6176 5.6176 6.1053 6.1053 6.2263 6.2263 6.4878 6.4878 6.5916 6.5916 6.6728 6.6728 8.6302 8.6302 8.9972 8.9972 9.7766 9.7766 10.2873 10.2873 10.7176 10.7176 10.8546 10.8546 k = 0.2545 0.4409-0.0000 ( 6746 PWs) bands (ev): -1.5445 -1.5445 -1.5339 -1.5339 0.1145 0.1145 0.1306 0.1306 4.2642 4.2642 4.2782 4.2782 4.7260 4.7260 5.1810 5.1810 5.3101 5.3101 5.4385 5.4385 5.5887 5.5887 6.1242 6.1242 6.2364 6.2364 6.5144 6.5144 6.6331 6.6331 6.7170 6.7170 8.6245 8.6245 8.9624 8.9624 9.7093 9.7093 10.2412 10.2412 10.7622 10.7622 10.9008 10.9008 k = 0.2485 0.4304-0.0000 ( 6738 PWs) bands (ev): -1.5625 -1.5625 -1.5496 -1.5496 0.0759 0.0759 0.0910 0.0910 4.2477 4.2477 4.3111 4.3111 4.7547 4.7547 5.1894 5.1894 5.3438 5.3438 5.4683 5.4683 5.5622 5.5622 6.1466 6.1466 6.2441 6.2441 6.5422 6.5422 6.6775 6.6775 6.7653 6.7653 8.6214 8.6214 8.9338 8.9338 9.6404 9.6404 10.1882 10.1882 10.8090 10.8090 10.9533 10.9533 k = 0.2424 0.4199-0.0000 ( 6746 PWs) bands (ev): -1.5824 -1.5824 -1.5666 -1.5666 0.0359 0.0359 0.0495 0.0495 4.2321 4.2321 4.3509 4.3509 4.7852 4.7852 5.1869 5.1869 5.3768 5.3768 5.5008 5.5008 5.5416 5.5416 6.1726 6.1726 6.2491 6.2491 6.5712 6.5712 6.7239 6.7239 6.8175 6.8175 8.6212 8.6212 8.9116 8.9116 9.5706 9.5706 10.1309 10.1309 10.8575 10.8575 11.0098 11.0098 k = 0.2364 0.4094-0.0000 ( 6738 PWs) bands (ev): -1.6040 -1.6040 -1.5848 -1.5848 -0.0055 -0.0055 0.0067 0.0067 4.2194 4.2194 4.3950 4.3950 4.8171 4.8171 5.1712 5.1712 5.4093 5.4093 5.5272 5.5272 5.5389 5.5389 6.2020 6.2020 6.2517 6.2517 6.6012 6.6012 6.7718 6.7718 6.8736 6.8736 8.6239 8.6239 8.8961 8.8961 9.5004 9.5004 10.0710 10.0710 10.9071 10.9071 11.0690 11.0690 k = 0.2303 0.3989-0.0000 ( 6744 PWs) bands (ev): -1.6275 -1.6275 -1.6042 -1.6042 -0.0486 -0.0486 -0.0364 -0.0364 4.2097 4.2097 4.4427 4.4427 4.8500 4.8500 5.1418 5.1418 5.4417 5.4417 5.5259 5.5259 5.5771 5.5771 6.2341 6.2341 6.2526 6.2526 6.6319 6.6319 6.8209 6.8209 6.9331 6.9331 8.6296 8.6296 8.8872 8.8872 9.4302 9.4302 10.0095 10.0095 10.9572 10.9572 11.1302 11.1302 k = 0.2242 0.3884-0.0000 ( 6740 PWs) bands (ev): -1.6530 -1.6530 -1.6248 -1.6248 -0.0939 -0.0939 -0.0786 -0.0786 4.2032 4.2032 4.4931 4.4931 4.8833 4.8833 5.1003 5.1003 5.4743 5.4743 5.5321 5.5321 5.6204 5.6204 6.2484 6.2484 6.2727 6.2727 6.6630 6.6630 6.8712 6.8712 6.9951 6.9951 8.6384 8.6384 8.8852 8.8852 9.3608 9.3608 9.9470 9.9470 11.0072 11.0072 11.1749 11.1749 k = 0.2182 0.3779-0.0000 ( 6752 PWs) bands (ev): -1.6804 -1.6804 -1.6464 -1.6464 -0.1414 -0.1414 -0.1194 -0.1194 4.1998 4.1998 4.5454 4.5454 4.9164 4.9164 5.0493 5.0493 5.5074 5.5074 5.5447 5.5447 5.6680 5.6680 6.2460 6.2460 6.3114 6.3114 6.6941 6.6941 6.9225 6.9225 7.0591 7.0591 8.6502 8.6502 8.8898 8.8898 9.2926 9.2926 9.8841 9.8841 11.0564 11.0564 11.0972 11.0972 k = 0.2121 0.3674-0.0000 ( 6752 PWs) bands (ev): -1.7098 -1.7098 -1.6691 -1.6691 -0.1905 -0.1905 -0.1587 -0.1587 4.1997 4.1997 4.5989 4.5989 4.9483 4.9483 4.9916 4.9916 5.5411 5.5411 5.5617 5.5617 5.7204 5.7204 6.2427 6.2427 6.3536 6.3536 6.7248 6.7248 6.9751 6.9751 7.1242 7.1242 8.6650 8.6650 8.9011 8.9011 9.2262 9.2262 9.8212 9.8212 11.0163 11.0163 11.1056 11.1056 k = 0.2061 0.3569-0.0000 ( 6742 PWs) bands (ev): -1.7410 -1.7410 -1.6927 -1.6927 -0.2407 -0.2407 -0.1966 -0.1966 4.2030 4.2030 4.6526 4.6526 4.9280 4.9280 4.9794 4.9794 5.5753 5.5753 5.5818 5.5818 5.7778 5.7778 6.2399 6.2399 6.3986 6.3986 6.7548 6.7548 7.0290 7.0290 7.1900 7.1900 8.6827 8.6827 8.9187 8.9187 9.1624 9.1624 9.7585 9.7585 10.9354 10.9354 11.1526 11.1526 k = 0.2000 0.3464-0.0000 ( 6726 PWs) bands (ev): -1.7741 -1.7741 -1.7173 -1.7173 -0.2916 -0.2916 -0.2329 -0.2329 4.2097 4.2097 4.7055 4.7055 4.8623 4.8623 5.0075 5.0075 5.6031 5.6031 5.6104 5.6104 5.8406 5.8406 6.2388 6.2388 6.4463 6.4463 6.7838 6.7838 7.0841 7.0841 7.2557 7.2557 8.7031 8.7031 8.9417 8.9417 9.1021 9.1021 9.6962 9.6962 10.8539 10.8539 11.1978 11.1978 k = 0.1939 0.3359-0.0000 ( 6726 PWs) bands (ev): -1.8089 -1.8089 -1.7427 -1.7427 -0.3430 -0.3430 -0.2674 -0.2674 4.2197 4.2197 4.7521 4.7521 4.7991 4.7991 5.0327 5.0327 5.6261 5.6261 5.6446 5.6446 5.9091 5.9091 6.2409 6.2409 6.4966 6.4966 6.8116 6.8116 7.1405 7.1405 7.3209 7.3209 8.7262 8.7262 8.9668 8.9668 9.0490 9.0490 9.6347 9.6347 10.7722 10.7722 11.2409 11.2409 k = 0.1879 0.3254-0.0000 ( 6730 PWs) bands (ev): -1.8454 -1.8454 -1.7688 -1.7688 -0.3947 -0.3947 -0.3000 -0.3000 4.2332 4.2332 4.7160 4.7160 4.8155 4.8155 5.0546 5.0546 5.6496 5.6496 5.6776 5.6776 5.9832 5.9832 6.2478 6.2478 6.5493 6.5493 6.8379 6.8379 7.1980 7.1980 7.3853 7.3853 8.7515 8.7515 8.9662 8.9662 9.0310 9.0310 9.5741 9.5741 10.6908 10.6908 11.2813 11.2813 k = 0.1818 0.3149-0.0000 ( 6738 PWs) bands (ev): -1.8833 -1.8833 -1.7955 -1.7955 -0.4464 -0.4464 -0.3307 -0.3307 4.2502 4.2502 4.6454 4.6454 4.8636 4.8636 5.0728 5.0728 5.6733 5.6733 5.7082 5.7082 6.0627 6.0627 6.2615 6.2615 6.6045 6.6045 6.8625 6.8625 7.2566 7.2566 7.4487 7.4487 8.7788 8.7788 8.9249 8.9249 9.0630 9.0630 9.5147 9.5147 10.6100 10.6100 11.3140 11.3141 k = 0.1758 0.3044-0.0000 ( 6726 PWs) bands (ev): -1.9225 -1.9225 -1.8228 -1.8228 -0.4980 -0.4980 -0.3594 -0.3594 4.2706 4.2706 4.5727 4.5727 4.9111 4.9111 5.0869 5.0869 5.6968 5.6968 5.7350 5.7350 6.1467 6.1467 6.2842 6.2842 6.6620 6.6620 6.8854 6.8854 7.3161 7.3161 7.5108 7.5108 8.8070 8.8070 8.8811 8.8811 9.1077 9.1077 9.4570 9.4570 10.5300 10.5300 11.2663 11.2663 k = 0.1697 0.2939-0.0000 ( 6718 PWs) bands (ev): -1.9629 -1.9629 -1.8505 -1.8505 -0.5492 -0.5492 -0.3861 -0.3861 4.2943 4.2943 4.4996 4.4996 4.9569 4.9569 5.0969 5.0969 5.7200 5.7200 5.7571 5.7571 6.2324 6.2324 6.3197 6.3197 6.7219 6.7219 6.9064 6.9064 7.3763 7.3763 7.5716 7.5716 8.8228 8.8228 8.8542 8.8542 9.1573 9.1573 9.4020 9.4020 10.4513 10.4513 11.2009 11.2009 k = 0.1636 0.2834-0.0000 ( 6718 PWs) bands (ev): -2.0041 -2.0041 -1.8786 -1.8786 -0.5999 -0.5999 -0.4108 -0.4108 4.3212 4.3212 4.4267 4.4267 5.0008 5.0008 5.1028 5.1028 5.7425 5.7425 5.7739 5.7739 6.3108 6.3108 6.3770 6.3770 6.7840 6.7840 6.9254 6.9254 7.4372 7.4372 7.6310 7.6310 8.7939 8.7939 8.8774 8.8774 9.2073 9.2073 9.3531 9.3531 10.3741 10.3741 11.1336 11.1336 k = 0.1576 0.2729-0.0000 ( 6722 PWs) bands (ev): -2.0460 -2.0460 -1.9068 -1.9068 -0.6499 -0.6499 -0.4336 -0.4336 4.3435 4.3435 4.3623 4.3623 5.0426 5.0426 5.1050 5.1050 5.7642 5.7642 5.7856 5.7856 6.3746 6.3746 6.4623 6.4623 6.8481 6.8481 6.9426 6.9426 7.4984 7.4984 7.6892 7.6892 8.7616 8.7616 8.9096 8.9096 9.2374 9.2374 9.3300 9.3300 10.2987 10.2987 11.0659 11.0659 k = 0.1515 0.2624-0.0000 ( 6716 PWs) bands (ev): -2.0883 -2.0883 -1.9352 -1.9352 -0.6992 -0.6992 -0.4545 -0.4545 4.2801 4.2801 4.3877 4.3877 5.0806 5.0806 5.1054 5.1054 5.7848 5.7848 5.7930 5.7930 6.4354 6.4354 6.5624 6.5624 6.9129 6.9129 6.9598 6.9598 7.5598 7.5598 7.7464 7.7464 8.7333 8.7333 8.9429 8.9429 9.2134 9.2134 9.3667 9.3667 10.2257 10.2257 10.9987 10.9987 k = 0.1455 0.2519-0.0000 ( 6720 PWs) bands (ev): -2.1308 -2.1308 -1.9636 -1.9636 -0.7474 -0.7474 -0.4736 -0.4736 4.2093 4.2093 4.4246 4.4246 5.0928 5.0928 5.1265 5.1265 5.7965 5.7965 5.8043 5.8043 6.4996 6.4996 6.6687 6.6687 6.9592 6.9592 6.9962 6.9962 7.6211 7.6211 7.8027 7.8027 8.7099 8.7099 8.9758 8.9758 9.1700 9.1700 9.4283 9.4283 10.1552 10.1552 10.9327 10.9327 k = 0.1394 0.2414-0.0000 ( 6706 PWs) bands (ev): -2.1733 -2.1733 -1.9919 -1.9919 -0.7946 -0.7946 -0.4911 -0.4911 4.1395 4.1395 4.4651 4.4651 5.0853 5.0853 5.1626 5.1626 5.7975 5.7975 5.8222 5.8222 6.5675 6.5675 6.7782 6.7782 6.9743 6.9743 7.0653 7.0653 7.6820 7.6820 7.8583 7.8583 8.6917 8.6917 9.0062 9.0062 9.1266 9.1266 9.4967 9.4967 10.0877 10.0877 10.8685 10.8685 k = 0.1333 0.2309-0.0000 ( 6702 PWs) bands (ev): -2.2156 -2.2156 -2.0199 -2.0199 -0.8406 -0.8406 -0.5069 -0.5069 4.0712 4.0712 4.5088 4.5088 5.0737 5.0737 5.1987 5.1987 5.7965 5.7965 5.8387 5.8387 6.6379 6.6379 6.8890 6.8890 6.9844 6.9844 7.1421 7.1421 7.7424 7.7424 7.9134 7.9134 8.6788 8.6788 9.0259 9.0259 9.0938 9.0938 9.5683 9.5683 10.0238 10.0238 10.8067 10.8067 k = 0.1273 0.2204-0.0000 ( 6704 PWs) bands (ev): -2.2573 -2.2573 -2.0476 -2.0476 -0.8852 -0.8852 -0.5214 -0.5214 4.0045 4.0045 4.5557 4.5557 5.0595 5.0595 5.2340 5.2340 5.7938 5.7938 5.8535 5.8535 6.7084 6.7084 6.9941 6.9941 6.9994 6.9994 7.2244 7.2244 7.8019 7.8019 7.9683 7.9683 8.6710 8.6710 9.0113 9.0113 9.0955 9.0955 9.6417 9.6417 9.9639 9.9639 10.7479 10.7479 k = 0.1212 0.2099-0.0000 ( 6694 PWs) bands (ev): -2.2984 -2.2984 -2.0748 -2.0748 -0.9284 -0.9284 -0.5344 -0.5344 3.9398 3.9398 4.6055 4.6055 5.0431 5.0431 5.2683 5.2683 5.7901 5.7901 5.8666 5.8666 6.7744 6.7744 7.0079 7.0079 7.1072 7.1072 7.3127 7.3127 7.8602 7.8602 8.0231 8.0231 8.6683 8.6683 8.9760 8.9760 9.1177 9.1177 9.7160 9.7160 9.9086 9.9086 10.6925 10.6925 k = 0.1152 0.1994-0.0000 ( 6692 PWs) bands (ev): -2.3386 -2.3386 -2.1015 -2.1015 -0.9701 -0.9701 -0.5462 -0.5462 3.8771 3.8771 4.6583 4.6583 5.0250 5.0250 5.3017 5.3017 5.7854 5.7854 5.8780 5.8780 6.8278 6.8278 7.0328 7.0328 7.2114 7.2114 7.4075 7.4075 7.9170 7.9170 8.0779 8.0779 8.6706 8.6706 8.9388 8.9388 9.1412 9.1412 9.7903 9.7903 9.8587 9.8587 10.6408 10.6408 k = 0.1091 0.1890-0.0000 ( 6686 PWs) bands (ev): -2.3778 -2.3778 -2.1275 -2.1275 -1.0101 -1.0101 -0.5569 -0.5569 3.8166 3.8166 4.7139 4.7139 5.0058 5.0058 5.3343 5.3343 5.7801 5.7801 5.8876 5.8876 6.8590 6.8590 7.0776 7.0776 7.3111 7.3111 7.5086 7.5086 7.9721 7.9721 8.1328 8.1328 8.6775 8.6775 8.9033 8.9033 9.1618 9.1618 9.8147 9.8147 9.8640 9.8640 10.5934 10.5934 k = 0.1030 0.1785-0.0000 ( 6690 PWs) bands (ev): -2.4157 -2.4157 -2.1528 -2.1528 -1.0485 -1.0485 -0.5665 -0.5665 3.7586 3.7586 4.7721 4.7721 4.9857 4.9857 5.3660 5.3660 5.7742 5.7742 5.8955 5.8955 6.8681 6.8681 7.1419 7.1419 7.4068 7.4068 7.6144 7.6144 8.0251 8.0251 8.1879 8.1879 8.6887 8.6887 8.8709 8.8709 9.1775 9.1775 9.7780 9.7780 9.9359 9.9359 10.5505 10.5505 k = 0.0970 0.1680-0.0000 ( 6690 PWs) bands (ev): -2.4522 -2.4522 -2.1771 -2.1771 -1.0850 -1.0850 -0.5751 -0.5751 3.7031 3.7031 4.8329 4.8329 4.9651 4.9651 5.3968 5.3968 5.7678 5.7678 5.9018 5.9018 6.8620 6.8620 7.2180 7.2180 7.4996 7.4996 7.7226 7.7226 8.0757 8.0757 8.2430 8.2430 8.7039 8.7039 8.8421 8.8421 9.1873 9.1873 9.7490 9.7490 10.0051 10.0051 10.5123 10.5123 k = 0.0909 0.1575-0.0000 ( 6694 PWs) bands (ev): -2.4872 -2.4872 -2.2005 -2.2005 -1.1197 -1.1197 -0.5829 -0.5829 3.6503 3.6503 4.8961 4.8961 4.9443 4.9443 5.4267 5.4267 5.7611 5.7611 5.9067 5.9067 6.8460 6.8460 7.2999 7.2999 7.5909 7.5909 7.8303 7.8303 8.1240 8.1240 8.2984 8.2984 8.7223 8.7223 8.8177 8.8177 9.1904 9.1904 9.7282 9.7282 10.0706 10.0706 10.4785 10.4785 k = 0.0848 0.1470-0.0000 ( 6694 PWs) bands (ev): -2.5205 -2.5205 -2.2229 -2.2229 -1.1525 -1.1525 -0.5898 -0.5898 3.6004 3.6004 4.9237 4.9237 4.9615 4.9615 5.4555 5.4555 5.7542 5.7542 5.9101 5.9101 6.8230 6.8230 7.3843 7.3843 7.6815 7.6815 7.9339 7.9339 8.1707 8.1707 8.3541 8.3541 8.7429 8.7429 8.7988 8.7988 9.1867 9.1867 9.7153 9.7153 10.1306 10.1306 10.4466 10.4466 k = 0.0788 0.1365-0.0000 ( 6694 PWs) bands (ev): -2.5520 -2.5520 -2.2441 -2.2441 -1.1832 -1.1832 -0.5960 -0.5960 3.5534 3.5534 4.9035 4.9035 5.0291 5.0291 5.4833 5.4833 5.7472 5.7472 5.9123 5.9123 6.7940 6.7940 7.4694 7.4694 7.7720 7.7720 8.0285 8.0285 8.2186 8.2186 8.4098 8.4098 8.7615 8.7615 8.7894 8.7894 9.1771 9.1771 9.7095 9.7095 10.1828 10.1828 10.4066 10.4066 k = 0.0727 0.1260-0.0000 ( 6690 PWs) bands (ev): -2.5816 -2.5816 -2.2640 -2.2640 -1.2119 -1.2119 -0.6015 -0.6015 3.5095 3.5095 4.8840 4.8840 5.0985 5.0985 5.5098 5.5098 5.7401 5.7401 5.9135 5.9135 6.7597 6.7597 7.5540 7.5540 7.8627 7.8627 8.1063 8.1063 8.2733 8.2733 8.4656 8.4656 8.7650 8.7650 8.8023 8.8023 9.1626 9.1626 9.7093 9.7093 10.2235 10.2235 10.3563 10.3563 k = 0.0667 0.1155-0.0000 ( 6688 PWs) bands (ev): -2.6092 -2.6092 -2.2827 -2.2827 -1.2385 -1.2385 -0.6064 -0.6064 3.4688 3.4688 4.8653 4.8653 5.1696 5.1696 5.5349 5.5349 5.7332 5.7332 5.9138 5.9138 6.7207 6.7207 7.6370 7.6370 7.9535 7.9535 8.1608 8.1608 8.3401 8.3401 8.5210 8.5210 8.7630 8.7630 8.8272 8.8272 9.1447 9.1447 9.7132 9.7132 10.2476 10.2476 10.3056 10.3056 k = 0.0606 0.1050-0.0000 ( 6696 PWs) bands (ev): -2.6346 -2.6346 -2.3000 -2.3000 -1.2629 -1.2629 -0.6107 -0.6107 3.4312 3.4312 4.8477 4.8477 5.2422 5.2422 5.5585 5.5585 5.7266 5.7266 5.9134 5.9134 6.6771 6.6771 7.7175 7.7175 8.0444 8.0444 8.1947 8.1947 8.4151 8.4151 8.5756 8.5756 8.7646 8.7646 8.8543 8.8543 9.1250 9.1250 9.7196 9.7197 10.2504 10.2504 10.2587 10.2587 k = 0.0545 0.0945-0.0000 ( 6695 PWs) bands (ev): -2.6579 -2.6579 -2.3158 -2.3158 -1.2851 -1.2851 -0.6145 -0.6145 3.3970 3.3970 4.8313 4.8313 5.3161 5.3161 5.5803 5.5803 5.7203 5.7203 5.9124 5.9124 6.6294 6.6294 7.7944 7.7944 8.1346 8.1346 8.2160 8.2160 8.4900 8.4900 8.6287 8.6287 8.7709 8.7709 8.8816 8.8816 9.1045 9.1045 9.7273 9.7273 10.2161 10.2161 10.2291 10.2291 k = 0.0485 0.0840-0.0000 ( 6695 PWs) bands (ev): -2.6789 -2.6789 -2.3302 -2.3302 -1.3051 -1.3051 -0.6178 -0.6178 3.3663 3.3663 4.8163 4.8163 5.3908 5.3908 5.6002 5.6002 5.7146 5.7146 5.9111 5.9111 6.5777 6.5777 7.8667 7.8667 8.2148 8.2148 8.2389 8.2389 8.5586 8.5586 8.6799 8.6799 8.7823 8.7823 8.9079 8.9079 9.0845 9.0845 9.7350 9.7350 10.1770 10.1770 10.1844 10.1844 k = 0.0424 0.0735-0.0000 ( 6703 PWs) bands (ev): -2.6976 -2.6976 -2.3429 -2.3429 -1.3229 -1.3229 -0.6206 -0.6206 3.3390 3.3390 4.8028 4.8028 5.4662 5.4662 5.6178 5.6178 5.7097 5.7097 5.9096 5.9096 6.5226 6.5226 7.9330 7.9330 8.2331 8.2331 8.3181 8.3181 8.6163 8.6163 8.7289 8.7289 8.7992 8.7992 8.9322 8.9322 9.0657 9.0657 9.7422 9.7422 10.1170 10.1170 10.1490 10.1490 k = 0.0364 0.0630-0.0000 ( 6711 PWs) bands (ev): -2.7139 -2.7139 -2.3541 -2.3541 -1.3383 -1.3383 -0.6230 -0.6230 3.3152 3.3152 4.7908 4.7908 5.5418 5.5418 5.6330 5.6330 5.7057 5.7057 5.9080 5.9080 6.4645 6.4645 7.9920 7.9920 8.2400 8.2400 8.4044 8.4044 8.6601 8.6601 8.7755 8.7755 8.8213 8.8213 8.9536 8.9536 9.0490 9.0490 9.7482 9.7482 10.0463 10.0463 10.1227 10.1227 k = 0.0303 0.0525-0.0000 ( 6715 PWs) bands (ev): -2.7278 -2.7278 -2.3636 -2.3636 -1.3514 -1.3514 -0.6250 -0.6250 3.2950 3.2950 4.7806 4.7806 5.6170 5.6170 5.6454 5.6454 5.7030 5.7030 5.9064 5.9064 6.4039 6.4039 8.0419 8.0419 8.2462 8.2462 8.4878 8.4878 8.6902 8.6902 8.8189 8.8189 8.8467 8.8467 8.9706 8.9706 9.0352 9.0352 9.7528 9.7528 9.9751 9.9751 10.1017 10.1017 k = 0.0242 0.0420-0.0000 ( 6717 PWs) bands (ev): -2.7392 -2.7392 -2.3715 -2.3715 -1.3621 -1.3621 -0.6266 -0.6266 3.2784 3.2784 4.7721 4.7721 5.6545 5.6545 5.6909 5.6909 5.7020 5.7020 5.9050 5.9050 6.3418 6.3418 8.0813 8.0813 8.2535 8.2535 8.5660 8.5660 8.7099 8.7099 8.8564 8.8564 8.8725 8.8725 8.9819 8.9819 9.0254 9.0254 9.7560 9.7560 9.9082 9.9082 10.0855 10.0855 k = 0.0182 0.0315-0.0000 ( 6723 PWs) bands (ev): -2.7481 -2.7481 -2.3776 -2.3776 -1.3705 -1.3705 -0.6278 -0.6278 3.2654 3.2654 4.7654 4.7654 5.6606 5.6606 5.7020 5.7020 5.7622 5.7622 5.9039 5.9039 6.2796 6.2796 8.1094 8.1094 8.2624 8.2624 8.6359 8.6359 8.7226 8.7226 8.8851 8.8851 8.8964 8.8964 8.9864 8.9864 9.0204 9.0204 9.7576 9.7576 9.8500 9.8500 10.0736 10.0736 k = 0.0121 0.0210-0.0000 ( 6743 PWs) bands (ev): -2.7544 -2.7544 -2.3820 -2.3820 -1.3765 -1.3765 -0.6287 -0.6287 3.2562 3.2562 4.7606 4.7606 5.6640 5.6640 5.7032 5.7032 5.8275 5.8275 5.9032 5.9032 6.2207 6.2207 8.1270 8.1270 8.2716 8.2716 8.6930 8.6930 8.7312 8.7312 8.9041 8.9041 8.9157 8.9157 8.9859 8.9859 9.0186 9.0186 9.7571 9.7571 9.8053 9.8053 10.0656 10.0656 k = 0.0061 0.0105-0.0000 ( 6741 PWs) bands (ev): -2.7583 -2.7583 -2.3846 -2.3846 -1.3801 -1.3801 -0.6292 -0.6292 3.2506 3.2506 4.7578 4.7578 5.6655 5.6655 5.7044 5.7044 5.8783 5.8783 5.9040 5.9040 6.1724 6.1724 8.1363 8.1363 8.2786 8.2786 8.7274 8.7274 8.7404 8.7404 8.9150 8.9150 8.9273 8.9273 8.9841 8.9841 9.0177 9.0177 9.7527 9.7527 9.7804 9.7804 10.0609 10.0609 k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -2.7596 -2.7596 -2.3855 -2.3855 -1.3813 -1.3813 -0.6294 -0.6294 3.2487 3.2487 4.7568 4.7568 5.6659 5.6659 5.7048 5.7048 5.8951 5.8951 5.9090 5.9090 6.1517 6.1517 8.1392 8.1392 8.2812 8.2812 8.7329 8.7329 8.7506 8.7506 8.9186 8.9186 8.9310 8.9310 8.9833 8.9833 9.0173 9.0173 9.7485 9.7485 9.7744 9.7744 10.0594 10.0594 k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -2.7596 -2.7596 -2.3855 -2.3855 -1.3813 -1.3813 -0.6294 -0.6294 3.2487 3.2487 4.7568 4.7568 5.6659 5.6659 5.7048 5.7048 5.8951 5.8951 5.9090 5.9090 6.1517 6.1517 8.1392 8.1392 8.2812 8.2812 8.7329 8.7329 8.7506 8.7506 8.9186 8.9186 8.9310 8.9310 8.9833 8.9833 9.0173 9.0173 9.7485 9.7485 9.7744 9.7744 10.0594 10.0594 k = 0.0000 0.0000 0.0120 ( 6747 PWs) bands (ev): -2.7584 -2.7584 -2.3880 -2.3880 -1.3774 -1.3774 -0.6325 -0.6325 3.2536 3.2536 4.7443 4.7443 5.6668 5.6668 5.7056 5.7056 5.8939 5.8939 5.9079 5.9079 6.1659 6.1659 8.1429 8.1429 8.2844 8.2844 8.6400 8.6400 8.8382 8.8382 8.9195 8.9195 8.9309 8.9309 8.9825 8.9825 9.0151 9.0151 9.7297 9.7297 9.7621 9.7621 10.0557 10.0557 k = 0.0000 0.0000 0.0240 ( 6759 PWs) bands (ev): -2.7550 -2.7550 -2.3955 -2.3955 -1.3658 -1.3658 -0.6416 -0.6416 3.2679 3.2679 4.7084 4.7084 5.6692 5.6692 5.7078 5.7078 5.8902 5.8902 5.9048 5.9048 6.2067 6.2067 8.1541 8.1541 8.2941 8.2941 8.5339 8.5339 8.9223 8.9223 8.9283 8.9283 8.9301 8.9301 8.9808 8.9808 9.0082 9.0082 9.6806 9.6806 9.7278 9.7278 10.0449 10.0449 k = 0.0000 0.0000 0.0360 ( 6723 PWs) bands (ev): -2.7494 -2.7494 -2.4075 -2.4075 -1.3471 -1.3471 -0.6567 -0.6567 3.2917 3.2917 4.6529 4.6529 5.6733 5.6733 5.7115 5.7115 5.8843 5.8843 5.8998 5.8998 6.2705 6.2705 8.1726 8.1726 8.3101 8.3101 8.4233 8.4233 8.9266 8.9266 8.9270 8.9270 8.9800 8.9800 8.9965 8.9965 9.0121 9.0121 9.6153 9.6153 9.6769 9.6769 10.0273 10.0273 k = 0.0000 0.0000 0.0480 ( 6710 PWs) bands (ev): -2.7416 -2.7416 -2.4233 -2.4233 -1.3218 -1.3218 -0.6774 -0.6774 3.3245 3.3245 4.5823 4.5823 5.6789 5.6789 5.7166 5.7166 5.8763 5.8763 5.8929 5.8929 6.3525 6.3525 8.1981 8.1981 8.3085 8.3085 8.3321 8.3321 8.9183 8.9183 8.9334 8.9334 8.9796 8.9796 8.9825 8.9825 9.0877 9.0877 9.5461 9.5461 9.6154 9.6154 10.0035 10.0035 k = 0.0000 0.0000 0.0600 ( 6686 PWs) bands (ev): -2.7316 -2.7316 -2.4423 -2.4423 -1.2909 -1.2909 -0.7033 -0.7033 3.3660 3.3660 4.5010 4.5010 5.6860 5.6860 5.7231 5.7231 5.8665 5.8665 5.8844 5.8844 6.4486 6.4486 8.1900 8.1900 8.2304 8.2304 8.3597 8.3597 8.9038 8.9038 8.9418 8.9418 8.9566 8.9566 8.9893 8.9893 9.1515 9.1515 9.4834 9.4834 9.5485 9.5485 9.9744 9.9744 k = 0.0000 0.0000 0.0721 ( 6692 PWs) bands (ev): -2.7195 -2.7195 -2.4638 -2.4638 -1.2552 -1.2552 -0.7340 -0.7340 3.4158 3.4158 4.4127 4.4127 5.6946 5.6946 5.7309 5.7309 5.8551 5.8551 5.8745 5.8745 6.5550 6.5550 8.0684 8.0684 8.2691 8.2691 8.3926 8.3926 8.8833 8.8833 8.9267 8.9267 8.9519 8.9519 9.0004 9.0004 9.1939 9.1939 9.4415 9.4415 9.4800 9.4800 9.9407 9.9407 k = 0.0000 0.0000 0.0841 ( 6692 PWs) bands (ev): -2.7053 -2.7053 -2.4870 -2.4870 -1.2155 -1.2155 -0.7689 -0.7689 3.4731 3.4731 4.3201 4.3201 5.7045 5.7045 5.7399 5.7399 5.8424 5.8424 5.8633 5.8633 6.6692 6.6692 7.9440 7.9440 8.3137 8.3137 8.4302 8.4302 8.8574 8.8574 8.8890 8.8890 8.9640 8.9640 9.0153 9.0153 9.2008 9.2008 9.4128 9.4128 9.4377 9.4377 9.9031 9.9031 k = 0.0000 0.0000 0.0961 ( 6692 PWs) bands (ev): -2.6892 -2.6892 -2.5112 -2.5112 -1.1727 -1.1727 -0.8075 -0.8075 3.5376 3.5376 4.2253 4.2253 5.7156 5.7156 5.7500 5.7500 5.8287 5.8287 5.8512 5.8512 6.7891 6.7891 7.8174 7.8174 8.3637 8.3637 8.4717 8.4717 8.8263 8.8263 8.8431 8.8431 8.9779 8.9779 9.0338 9.0338 9.1774 9.1774 9.3490 9.3490 9.4691 9.4691 9.8621 9.8621 k = 0.0000 0.0000 0.1081 ( 6686 PWs) bands (ev): -2.6713 -2.6713 -2.5359 -2.5359 -1.1277 -1.1277 -0.8491 -0.8491 3.6085 3.6085 4.1300 4.1300 5.7278 5.7278 5.7611 5.7611 5.8143 5.8143 5.8385 5.8385 6.9131 6.9131 7.6891 7.6891 8.4185 8.4185 8.5165 8.5165 8.7896 8.7896 8.7904 8.7904 8.9938 8.9938 9.0560 9.0560 9.1440 9.1440 9.2901 9.2901 9.5164 9.5164 9.8183 9.8183 k = 0.0000 0.0000 0.1201 ( 6686 PWs) bands (ev): -2.6518 -2.6518 -2.5605 -2.5605 -1.0811 -1.0811 -0.8932 -0.8932 3.6852 3.6852 4.0355 4.0355 5.7410 5.7410 5.7730 5.7730 5.7994 5.7994 5.8253 5.8253 7.0399 7.0399 7.5595 7.5595 8.4773 8.4773 8.5634 8.5634 8.7303 8.7303 8.7500 8.7500 9.0117 9.0117 9.0822 9.0822 9.1109 9.1109 9.2368 9.2368 9.5685 9.5685 9.7720 9.7720 k = 0.0000 0.0000 0.1321 ( 6686 PWs) bands (ev): -2.6307 -2.6307 -2.5848 -2.5848 -1.0337 -1.0337 -0.9391 -0.9391 3.7669 3.7669 3.9429 3.9429 5.7550 5.7550 5.7844 5.7844 5.7855 5.7855 5.8119 5.8119 7.1688 7.1688 7.4292 7.4292 8.5392 8.5392 8.6115 8.6115 8.6674 8.6674 8.7061 8.7061 9.0321 9.0321 9.0812 9.0812 9.1129 9.1129 9.1897 9.1897 9.6212 9.6212 9.7235 9.7235 k = 0.0000 0.0000 0.1441 ( 6704 PWs) bands (ev): -2.6089 -2.6089 -2.6076 -2.6076 -0.9862 -0.9862 -0.9860 -0.9860 3.8526 3.8526 3.8536 3.8536 5.7688 5.7688 5.7703 5.7703 5.7978 5.7978 5.7993 5.7993 7.2987 7.2987 7.2988 7.2988 8.6025 8.6025 8.6035 8.6035 8.6589 8.6589 8.6600 8.6600 9.0544 9.0544 9.0557 9.0557 9.1479 9.1479 9.1491 9.1491 9.6726 9.6726 9.6736 9.6736 k = 0.0000 0.0000 0.1441 ( 6704 PWs) bands (ev): -2.6089 -2.6089 -2.6076 -2.6076 -0.9862 -0.9862 -0.9860 -0.9860 3.8526 3.8526 3.8536 3.8536 5.7688 5.7688 5.7703 5.7703 5.7978 5.7978 5.7993 5.7993 7.2987 7.2987 7.2988 7.2988 8.6025 8.6025 8.6035 8.6035 8.6589 8.6589 8.6600 8.6600 9.0544 9.0544 9.0557 9.0557 9.1479 9.1479 9.1491 9.1491 9.6726 9.6726 9.6736 9.6736 k = 0.0104 0.0060 0.1441 ( 6682 PWs) bands (ev): -2.6078 -2.6078 -2.6065 -2.6065 -0.9855 -0.9855 -0.9854 -0.9854 3.8537 3.8537 3.8547 3.8547 5.7677 5.7677 5.7692 5.7692 5.7968 5.7968 5.7983 5.7983 7.2986 7.2986 7.2987 7.2987 8.5964 8.5964 8.5974 8.5974 8.6552 8.6552 8.6563 8.6563 9.0535 9.0535 9.0547 9.0547 9.1466 9.1466 9.1478 9.1478 9.6802 9.6802 9.6811 9.6811 k = 0.0208 0.0120 0.1441 ( 6674 PWs) bands (ev): -2.6044 -2.6044 -2.6030 -2.6030 -0.9836 -0.9836 -0.9834 -0.9834 3.8569 3.8569 3.8578 3.8578 5.7639 5.7639 5.7654 5.7654 5.7946 5.7946 5.7961 5.7961 7.2983 7.2983 7.2984 7.2984 8.5762 8.5762 8.5771 8.5771 8.6468 8.6468 8.6479 8.6479 9.0503 9.0503 9.0514 9.0514 9.1433 9.1433 9.1444 9.1444 9.7019 9.7019 9.7028 9.7028 k = 0.0312 0.0180 0.1441 ( 6668 PWs) bands (ev): -2.5988 -2.5988 -2.5974 -2.5974 -0.9803 -0.9803 -0.9801 -0.9801 3.8621 3.8621 3.8631 3.8631 5.7557 5.7557 5.7572 5.7572 5.7929 5.7929 5.7944 5.7944 7.2976 7.2976 7.2977 7.2977 8.5399 8.5399 8.5407 8.5407 8.6375 8.6375 8.6385 8.6385 9.0440 9.0440 9.0451 9.0451 9.1391 9.1391 9.1401 9.1401 9.7359 9.7359 9.7367 9.7367 k = 0.0417 0.0241 0.1441 ( 6672 PWs) bands (ev): -2.5909 -2.5909 -2.5895 -2.5895 -0.9757 -0.9757 -0.9755 -0.9755 3.8695 3.8695 3.8705 3.8705 5.7423 5.7423 5.7437 5.7437 5.7928 5.7928 5.7943 5.7943 7.2962 7.2962 7.2963 7.2963 8.4894 8.4894 8.4901 8.4901 8.6279 8.6279 8.6287 8.6287 9.0334 9.0334 9.0343 9.0343 9.1358 9.1358 9.1367 9.1367 9.7795 9.7795 9.7802 9.7802 k = 0.0521 0.0301 0.1441 ( 6672 PWs) bands (ev): -2.5808 -2.5808 -2.5794 -2.5794 -0.9697 -0.9697 -0.9696 -0.9696 3.8789 3.8789 3.8799 3.8799 5.7239 5.7239 5.7254 5.7254 5.7943 5.7943 5.7958 5.7958 7.2936 7.2936 7.2937 7.2937 8.4280 8.4280 8.4287 8.4287 8.6170 8.6170 8.6178 8.6178 9.0171 9.0171 9.0180 9.0180 9.1356 9.1356 9.1364 9.1364 9.8302 9.8302 9.8309 9.8309 k = 0.0625 0.0361 0.1441 ( 6666 PWs) bands (ev): -2.5685 -2.5685 -2.5671 -2.5671 -0.9625 -0.9625 -0.9623 -0.9623 3.8903 3.8903 3.8912 3.8912 5.7015 5.7015 5.7029 5.7029 5.7969 5.7969 5.7984 5.7984 7.2893 7.2893 7.2894 7.2894 8.3586 8.3586 8.3592 8.3592 8.6042 8.6042 8.6049 8.6049 8.9946 8.9946 8.9954 8.9954 9.1396 9.1396 9.1403 9.1403 9.8858 9.8858 9.8865 9.8865 k = 0.0729 0.0421 0.1441 ( 6680 PWs) bands (ev): -2.5541 -2.5541 -2.5527 -2.5527 -0.9540 -0.9540 -0.9538 -0.9538 3.9036 3.9036 3.9045 3.9045 5.6756 5.6756 5.6770 5.6770 5.8003 5.8003 5.8018 5.8018 7.2828 7.2828 7.2829 7.2829 8.2835 8.2835 8.2841 8.2841 8.5891 8.5891 8.5897 8.5897 8.9660 8.9660 8.9669 8.9669 9.1483 9.1483 9.1490 9.1490 9.9446 9.9446 9.9452 9.9452 k = 0.0833 0.0481 0.1441 ( 6684 PWs) bands (ev): -2.5376 -2.5376 -2.5362 -2.5362 -0.9442 -0.9442 -0.9440 -0.9440 3.9187 3.9187 3.9196 3.9196 5.6470 5.6470 5.6483 5.6483 5.8044 5.8044 5.8059 5.8059 7.2733 7.2733 7.2734 7.2734 8.2045 8.2045 8.2050 8.2050 8.5716 8.5716 8.5721 8.5721 8.9321 8.9321 8.9329 8.9329 9.1619 9.1619 9.1625 9.1625 10.0049 10.0049 10.0056 10.0056 k = 0.0938 0.0541 0.1441 ( 6684 PWs) bands (ev): -2.5190 -2.5190 -2.5177 -2.5177 -0.9330 -0.9330 -0.9329 -0.9329 3.9356 3.9356 3.9365 3.9365 5.6160 5.6160 5.6174 5.6174 5.8089 5.8089 5.8104 5.8104 7.2602 7.2602 7.2602 7.2602 8.1230 8.1230 8.1235 8.1235 8.5519 8.5519 8.5522 8.5522 8.8934 8.8934 8.8943 8.8943 9.1801 9.1801 9.1806 9.1806 10.0658 10.0658 10.0664 10.0664 k = 0.1042 0.0601 0.1441 ( 6680 PWs) bands (ev): -2.4985 -2.4985 -2.4971 -2.4971 -0.9206 -0.9206 -0.9205 -0.9205 3.9541 3.9541 3.9551 3.9551 5.5833 5.5833 5.5846 5.5846 5.8138 5.8138 5.8154 5.8154 7.2425 7.2425 7.2427 7.2427 8.0405 8.0405 8.0409 8.0409 8.5301 8.5301 8.5303 8.5303 8.8506 8.8506 8.8515 8.8515 9.2028 9.2028 9.2033 9.2033 10.1260 10.1260 10.1266 10.1266 k = 0.1146 0.0662 0.1441 ( 6682 PWs) bands (ev): -2.4761 -2.4761 -2.4748 -2.4748 -0.9070 -0.9070 -0.9068 -0.9068 3.9742 3.9742 3.9751 3.9751 5.5493 5.5493 5.5506 5.5506 5.8190 5.8190 5.8205 5.8205 7.2196 7.2196 7.2198 7.2198 7.9580 7.9580 7.9584 7.9584 8.5065 8.5065 8.5067 8.5067 8.8043 8.8043 8.8052 8.8052 9.2298 9.2298 9.2304 9.2304 10.1848 10.1848 10.1854 10.1854 k = 0.1250 0.0722 0.1441 ( 6678 PWs) bands (ev): -2.4519 -2.4519 -2.4506 -2.4506 -0.8920 -0.8920 -0.8918 -0.8918 3.9956 3.9956 3.9965 3.9965 5.5145 5.5145 5.5157 5.5157 5.8244 5.8244 5.8259 5.8259 7.1906 7.1906 7.1908 7.1908 7.8768 7.8768 7.8772 7.8772 8.4815 8.4815 8.4817 8.4817 8.7549 8.7549 8.7558 8.7558 9.2611 9.2611 9.2616 9.2616 10.2412 10.2412 10.2418 10.2418 k = 0.1354 0.0782 0.1441 ( 6682 PWs) bands (ev): -2.4260 -2.4260 -2.4246 -2.4246 -0.8758 -0.8758 -0.8756 -0.8756 4.0183 4.0183 4.0191 4.0191 5.4792 5.4792 5.4804 5.4804 5.8297 5.8297 5.8313 5.8313 7.1546 7.1546 7.1549 7.1549 7.7979 7.7979 7.7983 7.7983 8.4555 8.4555 8.4557 8.4557 8.7032 8.7032 8.7041 8.7041 9.2964 9.2964 9.2970 9.2970 10.2946 10.2946 10.2952 10.2952 k = 0.1458 0.0842 0.1441 ( 6690 PWs) bands (ev): -2.3985 -2.3985 -2.3971 -2.3971 -0.8582 -0.8582 -0.8581 -0.8581 4.0419 4.0419 4.0426 4.0426 5.4440 5.4440 5.4451 5.4451 5.8351 5.8351 5.8366 5.8366 7.1109 7.1109 7.1113 7.1113 7.7221 7.7221 7.7225 7.7225 8.4288 8.4288 8.4290 8.4290 8.6496 8.6496 8.6506 8.6506 9.3355 9.3355 9.3362 9.3362 10.3442 10.3442 10.3448 10.3448 k = 0.1562 0.0902 0.1441 ( 6694 PWs) bands (ev): -2.3695 -2.3695 -2.3681 -2.3681 -0.8394 -0.8394 -0.8393 -0.8393 4.0662 4.0662 4.0670 4.0670 5.4091 5.4091 5.4102 5.4102 5.8403 5.8403 5.8418 5.8418 7.0592 7.0592 7.0596 7.0596 7.6503 7.6503 7.6507 7.6507 8.4017 8.4017 8.4019 8.4019 8.5949 8.5949 8.5958 8.5958 9.3784 9.3784 9.3790 9.3790 10.3896 10.3896 10.3901 10.3901 k = 0.1667 0.0962 0.1441 ( 6696 PWs) bands (ev): -2.3391 -2.3391 -2.3376 -2.3376 -0.8193 -0.8193 -0.8192 -0.8192 4.0910 4.0910 4.0917 4.0917 5.3749 5.3749 5.3760 5.3760 5.8452 5.8452 5.8468 5.8468 6.9995 6.9995 7.0000 7.0000 7.5826 7.5826 7.5830 7.5830 8.3742 8.3742 8.3745 8.3745 8.5398 8.5398 8.5407 8.5407 9.4248 9.4248 9.4255 9.4255 10.4304 10.4304 10.4310 10.4310 k = 0.1771 0.1022 0.1441 ( 6694 PWs) bands (ev): -2.3074 -2.3074 -2.3060 -2.3060 -0.7979 -0.7979 -0.7978 -0.7978 4.1160 4.1160 4.1167 4.1167 5.3418 5.3418 5.3428 5.3428 5.8498 5.8498 5.8514 5.8514 6.9324 6.9324 6.9328 6.9328 7.5189 7.5189 7.5194 7.5194 8.3462 8.3462 8.3466 8.3466 8.4852 8.4852 8.4861 8.4861 9.4746 9.4746 9.4753 9.4753 10.4668 10.4668 10.4674 10.4674 k = 0.1875 0.1083 0.1441 ( 6704 PWs) bands (ev): -2.2747 -2.2747 -2.2732 -2.2732 -0.7752 -0.7752 -0.7751 -0.7751 4.1408 4.1408 4.1414 4.1414 5.3100 5.3100 5.3109 5.3109 5.8540 5.8540 5.8556 5.8556 6.8587 6.8587 6.8591 6.8591 7.4588 7.4588 7.4593 7.4593 8.3173 8.3173 8.3177 8.3177 8.4324 8.4324 8.4332 8.4332 9.5276 9.5276 9.5283 9.5283 10.4990 10.4990 10.4996 10.4996 k = 0.1979 0.1143 0.1441 ( 6704 PWs) bands (ev): -2.2409 -2.2409 -2.2395 -2.2395 -0.7512 -0.7512 -0.7511 -0.7511 4.1650 4.1650 4.1655 4.1655 5.2798 5.2798 5.2806 5.2806 5.8577 5.8577 5.8592 5.8592 6.7797 6.7797 6.7801 6.7801 7.4016 7.4016 7.4020 7.4020 8.2860 8.2860 8.2865 8.2865 8.3833 8.3833 8.3839 8.3839 9.5837 9.5837 9.5844 9.5844 10.5277 10.5277 10.5283 10.5283 k = 0.2083 0.1203 0.1441 ( 6708 PWs) bands (ev): -2.2064 -2.2064 -2.2050 -2.2050 -0.7258 -0.7258 -0.7257 -0.7257 4.1880 4.1880 4.1885 4.1885 5.2515 5.2515 5.2522 5.2522 5.8607 5.8607 5.8623 5.8623 6.6967 6.6967 6.6972 6.6972 7.3465 7.3465 7.3469 7.3469 8.2504 8.2504 8.2510 8.2510 8.3405 8.3405 8.3410 8.3410 9.6427 9.6427 9.6434 9.6434 10.5537 10.5537 10.5543 10.5543 k = 0.2188 0.1263 0.1441 ( 6712 PWs) bands (ev): -2.1713 -2.1713 -2.1698 -2.1698 -0.6991 -0.6991 -0.6990 -0.6990 4.2095 4.2095 4.2099 4.2099 5.2253 5.2253 5.2260 5.2260 5.8632 5.8632 5.8647 5.8647 6.6113 6.6113 6.6117 6.6117 7.2930 7.2930 7.2934 7.2934 8.2091 8.2091 8.2099 8.2099 8.3059 8.3059 8.3063 8.3063 9.7045 9.7045 9.7052 9.7052 10.5780 10.5780 10.5786 10.5786 k = 0.2292 0.1323 0.1441 ( 6708 PWs) bands (ev): -2.1357 -2.1357 -2.1343 -2.1343 -0.6710 -0.6710 -0.6709 -0.6709 4.2288 4.2288 4.2291 4.2291 5.2015 5.2015 5.2021 5.2021 5.8649 5.8649 5.8664 5.8664 6.5245 6.5245 6.5249 6.5249 7.2407 7.2407 7.2410 7.2410 8.1632 8.1632 8.1642 8.1642 8.2785 8.2785 8.2788 8.2788 9.7689 9.7689 9.7697 9.7697 10.6015 10.6015 10.6021 10.6021 k = 0.2396 0.1383 0.1441 ( 6708 PWs) bands (ev): -2.0999 -2.0999 -2.0984 -2.0984 -0.6415 -0.6415 -0.6414 -0.6414 4.2452 4.2452 4.2455 4.2455 5.1801 5.1801 5.1807 5.1807 5.8658 5.8658 5.8673 5.8673 6.4378 6.4378 6.4382 6.4382 7.1891 7.1891 7.1894 7.1894 8.1153 8.1153 8.1163 8.1163 8.2564 8.2564 8.2567 8.2567 9.8357 9.8357 9.8365 9.8365 10.6250 10.6250 10.6257 10.6257 k = 0.2500 0.1443 0.1441 ( 6716 PWs) bands (ev): -2.0640 -2.0640 -2.0625 -2.0625 -0.6107 -0.6107 -0.6106 -0.6106 4.2581 4.2581 4.2584 4.2584 5.1614 5.1614 5.1620 5.1620 5.8660 5.8660 5.8675 5.8675 6.3523 6.3523 6.3527 6.3527 7.1383 7.1383 7.1386 7.1386 8.0669 8.0669 8.0679 8.0679 8.2379 8.2379 8.2383 8.2383 9.9049 9.9049 9.9057 9.9057 10.6494 10.6494 10.6501 10.6501 k = 0.2604 0.1504 0.1441 ( 6712 PWs) bands (ev): -2.0282 -2.0282 -2.0267 -2.0267 -0.5784 -0.5784 -0.5783 -0.5783 4.2668 4.2668 4.2673 4.2673 5.1452 5.1452 5.1458 5.1458 5.8653 5.8653 5.8669 5.8669 6.2692 6.2692 6.2695 6.2695 7.0882 7.0882 7.0884 7.0884 8.0191 8.0191 8.0201 8.0201 8.2224 8.2224 8.2227 8.2227 9.9762 9.9762 9.9770 9.9770 10.6751 10.6751 10.6758 10.6758 k = 0.2708 0.1564 0.1441 ( 6732 PWs) bands (ev): -1.9928 -1.9928 -1.9913 -1.9913 -0.5447 -0.5447 -0.5447 -0.5447 4.2708 4.2708 4.2713 4.2713 5.1316 5.1316 5.1323 5.1323 5.8638 5.8638 5.8654 5.8654 6.1896 6.1896 6.1899 6.1899 7.0390 7.0390 7.0391 7.0391 7.9724 7.9724 7.9734 7.9734 8.2091 8.2091 8.2094 8.2094 10.0494 10.0494 10.0502 10.0502 10.7025 10.7025 10.7032 10.7032 k = 0.2812 0.1624 0.1441 ( 6736 PWs) bands (ev): -1.9578 -1.9578 -1.9563 -1.9563 -0.5097 -0.5097 -0.5097 -0.5097 4.2694 4.2694 4.2701 4.2701 5.1203 5.1203 5.1210 5.1210 5.8615 5.8615 5.8630 5.8630 6.1147 6.1147 6.1149 6.1149 6.9906 6.9906 6.9908 6.9908 7.9272 7.9272 7.9283 7.9283 8.1979 8.1979 8.1983 8.1983 10.1243 10.1243 10.1251 10.1251 10.7319 10.7319 10.7326 10.7326 k = 0.2917 0.1684 0.1441 ( 6744 PWs) bands (ev): -1.9236 -1.9236 -1.9220 -1.9220 -0.4734 -0.4734 -0.4733 -0.4733 4.2623 4.2623 4.2630 4.2630 5.1110 5.1110 5.1118 5.1118 5.8582 5.8582 5.8597 5.8597 6.0457 6.0457 6.0459 6.0459 6.9434 6.9434 6.9435 6.9435 7.8837 7.8837 7.8848 7.8848 8.1886 8.1886 8.1889 8.1889 10.2007 10.2007 10.2015 10.2015 10.7633 10.7633 10.7640 10.7640 k = 0.3021 0.1744 0.1441 ( 6746 PWs) bands (ev): -1.8902 -1.8902 -1.8887 -1.8887 -0.4358 -0.4358 -0.4358 -0.4358 4.2490 4.2490 4.2499 4.2499 5.1031 5.1031 5.1040 5.1040 5.8538 5.8538 5.8553 5.8553 5.9838 5.9838 5.9839 5.9839 6.8974 6.8974 6.8976 6.8976 7.8421 7.8421 7.8432 7.8432 8.1810 8.1810 8.1813 8.1813 10.2783 10.2783 10.2790 10.2790 10.7967 10.7967 10.7974 10.7974 k = 0.3125 0.1804 0.1441 ( 6752 PWs) bands (ev): -1.8579 -1.8579 -1.8563 -1.8563 -0.3971 -0.3971 -0.3970 -0.3970 4.2295 4.2295 4.2304 4.2304 5.0962 5.0962 5.0972 5.0972 5.8476 5.8476 5.8490 5.8490 5.9305 5.9305 5.9307 5.9307 6.8529 6.8529 6.8531 6.8531 7.8025 7.8025 7.8036 7.8036 8.1748 8.1748 8.1751 8.1751 10.3568 10.3568 10.3576 10.3576 10.8316 10.8317 10.8324 10.8324 k = 0.3229 0.1864 0.1441 ( 6748 PWs) bands (ev): -1.8268 -1.8268 -1.8252 -1.8252 -0.3573 -0.3573 -0.3573 -0.3573 4.2038 4.2038 4.2049 4.2049 5.0899 5.0899 5.0908 5.0908 5.8374 5.8374 5.8386 5.8386 5.8886 5.8886 5.8891 5.8891 6.8100 6.8100 6.8102 6.8102 7.7651 7.7651 7.7661 7.7661 8.1700 8.1700 8.1703 8.1703 10.4359 10.4359 10.4367 10.4367 10.8678 10.8678 10.8685 10.8685 k = 0.3333 0.1925 0.1441 ( 6752 PWs) bands (ev): -1.7970 -1.7970 -1.7954 -1.7954 -0.3167 -0.3167 -0.3166 -0.3166 4.1723 4.1723 4.1734 4.1734 5.0836 5.0836 5.0845 5.0845 5.8190 5.8190 5.8196 5.8196 5.8629 5.8629 5.8639 5.8639 6.7689 6.7689 6.7691 6.7691 7.7299 7.7299 7.7309 7.7309 8.1665 8.1665 8.1667 8.1667 10.5153 10.5153 10.5159 10.5159 10.9041 10.9042 10.9049 10.9049 k = 0.3438 0.1985 0.1441 ( 6752 PWs) bands (ev): -1.7687 -1.7687 -1.7671 -1.7671 -0.2754 -0.2754 -0.2753 -0.2753 4.1353 4.1353 4.1365 4.1365 5.0771 5.0771 5.0781 5.0781 5.7954 5.7954 5.7957 5.7957 5.8501 5.8501 5.8514 5.8514 6.7296 6.7296 6.7298 6.7298 7.6970 7.6970 7.6981 7.6981 8.1639 8.1639 8.1642 8.1642 10.5943 10.5943 10.5949 10.5949 10.9385 10.9385 10.9391 10.9391 k = 0.3542 0.2045 0.1441 ( 6740 PWs) bands (ev): -1.7420 -1.7420 -1.7404 -1.7404 -0.2337 -0.2337 -0.2336 -0.2336 4.0937 4.0937 4.0949 4.0949 5.0705 5.0705 5.0714 5.0714 5.7745 5.7745 5.7749 5.7749 5.8420 5.8420 5.8434 5.8434 6.6924 6.6924 6.6926 6.6926 7.6666 7.6666 7.6677 7.6677 8.1623 8.1623 8.1625 8.1625 10.6723 10.6723 10.6728 10.6728 10.9611 10.9614 10.9615 10.9620 k = 0.3646 0.2105 0.1441 ( 6748 PWs) bands (ev): -1.7169 -1.7169 -1.7153 -1.7153 -0.1918 -0.1918 -0.1918 -0.1918 4.0482 4.0482 4.0494 4.0494 5.0637 5.0637 5.0645 5.0645 5.7590 5.7590 5.7594 5.7594 5.8353 5.8353 5.8368 5.8368 6.6572 6.6572 6.6574 6.6574 7.6388 7.6388 7.6398 7.6398 8.1614 8.1614 8.1617 8.1617 10.7482 10.7482 10.7486 10.7486 10.9761 10.9761 10.9767 10.9767 k = 0.3750 0.2165 0.1441 ( 6740 PWs) bands (ev): -1.6936 -1.6936 -1.6920 -1.6920 -0.1502 -0.1502 -0.1502 -0.1502 3.9998 3.9998 4.0010 4.0010 5.0570 5.0570 5.0578 5.0578 5.7486 5.7486 5.7491 5.7491 5.8293 5.8293 5.8308 5.8308 6.6241 6.6241 6.6243 6.6243 7.6135 7.6135 7.6145 7.6145 8.1612 8.1612 8.1614 8.1614 10.8200 10.8200 10.8203 10.8203 10.9941 10.9942 10.9949 10.9949 k = 0.3854 0.2225 0.1441 ( 6732 PWs) bands (ev): -1.6720 -1.6720 -1.6704 -1.6704 -0.1092 -0.1092 -0.1092 -0.1092 3.9496 3.9496 3.9508 3.9508 5.0506 5.0506 5.0513 5.0513 5.7427 5.7427 5.7433 5.7433 5.8237 5.8237 5.8252 5.8252 6.5933 6.5933 6.5935 6.5935 7.5909 7.5909 7.5919 7.5919 8.1615 8.1615 8.1617 8.1617 10.8839 10.8839 10.8843 10.8843 11.0192 11.0192 11.0203 11.0203 k = 0.3958 0.2285 0.1441 ( 6748 PWs) bands (ev): -1.6523 -1.6523 -1.6507 -1.6507 -0.0692 -0.0692 -0.0692 -0.0692 3.8989 3.8989 3.9001 3.9001 5.0446 5.0446 5.0453 5.0453 5.7403 5.7403 5.7410 5.7410 5.8184 5.8184 5.8199 5.8199 6.5647 6.5647 6.5649 6.5649 7.5708 7.5708 7.5718 7.5718 8.1621 8.1621 8.1623 8.1623 10.9341 10.9341 10.9347 10.9347 11.0545 11.0545 11.0555 11.0556 k = 0.4062 0.2345 0.1441 ( 6752 PWs) bands (ev): -1.6345 -1.6345 -1.6329 -1.6329 -0.0308 -0.0308 -0.0308 -0.0308 3.8486 3.8486 3.8498 3.8498 5.0394 5.0394 5.0400 5.0400 5.7405 5.7405 5.7413 5.7413 5.8135 5.8135 5.8150 5.8150 6.5384 6.5384 6.5387 6.5387 7.5533 7.5533 7.5543 7.5543 8.1630 8.1630 8.1632 8.1632 10.9689 10.9689 10.9695 10.9695 11.0793 11.0793 11.0802 11.0802 k = 0.4167 0.2406 0.1441 ( 6754 PWs) bands (ev): -1.6186 -1.6186 -1.6170 -1.6170 0.0056 0.0056 0.0057 0.0057 3.8000 3.8000 3.8012 3.8012 5.0348 5.0348 5.0354 5.0354 5.7424 5.7424 5.7432 5.7432 5.8091 5.8091 5.8106 5.8106 6.5146 6.5146 6.5148 6.5148 7.5382 7.5382 7.5392 7.5392 8.1641 8.1641 8.1643 8.1643 10.9934 10.9934 10.9939 10.9939 11.0904 11.0904 11.0915 11.0915 k = 0.4271 0.2466 0.1441 ( 6738 PWs) bands (ev): -1.6045 -1.6045 -1.6029 -1.6029 0.0395 0.0395 0.0395 0.0395 3.7541 3.7541 3.7553 3.7553 5.0310 5.0310 5.0316 5.0316 5.7454 5.7454 5.7462 5.7462 5.8052 5.8052 5.8067 5.8067 6.4931 6.4931 6.4934 6.4934 7.5255 7.5255 7.5265 7.5265 8.1652 8.1652 8.1654 8.1654 11.0125 11.0125 11.0130 11.0130 11.0987 11.0987 11.0998 11.0998 k = 0.4375 0.2526 0.1441 ( 6742 PWs) bands (ev): -1.5924 -1.5924 -1.5907 -1.5907 0.0703 0.0703 0.0703 0.0703 3.7120 3.7120 3.7132 3.7132 5.0279 5.0279 5.0285 5.0285 5.7487 5.7487 5.7496 5.7496 5.8019 5.8019 5.8034 5.8034 6.4743 6.4743 6.4745 6.4745 7.5150 7.5150 7.5160 7.5160 8.1664 8.1664 8.1665 8.1665 11.0285 11.0285 11.0289 11.0289 11.1054 11.1054 11.1064 11.1064 k = 0.4479 0.2586 0.1441 ( 6746 PWs) bands (ev): -1.5821 -1.5821 -1.5805 -1.5805 0.0975 0.0975 0.0975 0.0975 3.6747 3.6747 3.6758 3.6758 5.0255 5.0255 5.0261 5.0261 5.7520 5.7520 5.7529 5.7529 5.7993 5.7993 5.8007 5.8007 6.4580 6.4580 6.4582 6.4582 7.5065 7.5065 7.5075 7.5075 8.1675 8.1675 8.1676 8.1676 11.0422 11.0422 11.0425 11.0425 11.1108 11.1108 11.1118 11.1118 k = 0.4583 0.2646 0.1441 ( 6750 PWs) bands (ev): -1.5737 -1.5737 -1.5721 -1.5721 0.1206 0.1206 0.1206 0.1206 3.6428 3.6428 3.6440 3.6440 5.0236 5.0236 5.0242 5.0242 5.7548 5.7548 5.7559 5.7559 5.7973 5.7973 5.7988 5.7988 6.4446 6.4446 6.4447 6.4447 7.4999 7.4999 7.5009 7.5009 8.1684 8.1684 8.1686 8.1686 11.0537 11.0537 11.0540 11.0540 11.1151 11.1151 11.1162 11.1162 k = 0.4688 0.2706 0.1441 ( 6734 PWs) bands (ev): -1.5672 -1.5672 -1.5656 -1.5656 0.1390 0.1390 0.1390 0.1390 3.6173 3.6173 3.6184 3.6184 5.0223 5.0223 5.0229 5.0229 5.7571 5.7571 5.7582 5.7582 5.7960 5.7960 5.7974 5.7974 6.4339 6.4339 6.4341 6.4341 7.4950 7.4950 7.4959 7.4959 8.1692 8.1692 8.1694 8.1694 11.0629 11.0629 11.0632 11.0632 11.1185 11.1185 11.1195 11.1195 k = 0.4792 0.2766 0.1441 ( 6740 PWs) bands (ev): -1.5625 -1.5625 -1.5609 -1.5609 0.1525 0.1525 0.1525 0.1525 3.5986 3.5986 3.5997 3.5997 5.0214 5.0214 5.0220 5.0220 5.7587 5.7587 5.7598 5.7598 5.7952 5.7952 5.7967 5.7967 6.4263 6.4263 6.4264 6.4264 7.4916 7.4916 7.4925 7.4925 8.1698 8.1698 8.1700 8.1700 11.0697 11.0697 11.0699 11.0699 11.1209 11.1209 11.1220 11.1220 k = 0.4896 0.2827 0.1441 ( 6740 PWs) bands (ev): -1.5597 -1.5597 -1.5581 -1.5581 0.1607 0.1607 0.1607 0.1607 3.5872 3.5872 3.5883 3.5883 5.0209 5.0209 5.0215 5.0215 5.7596 5.7596 5.7607 5.7607 5.7949 5.7949 5.7963 5.7963 6.4216 6.4216 6.4218 6.4218 7.4896 7.4896 7.4905 7.4905 8.1702 8.1702 8.1703 8.1703 11.0738 11.0738 11.0740 11.0740 11.1223 11.1223 11.1234 11.1234 k = 0.5000 0.2887 0.1441 ( 6740 PWs) bands (ev): -1.5588 -1.5588 -1.5572 -1.5572 0.1635 0.1635 0.1635 0.1635 3.5834 3.5834 3.5845 3.5845 5.0207 5.0207 5.0213 5.0213 5.7599 5.7599 5.7610 5.7610 5.7948 5.7948 5.7962 5.7962 6.4201 6.4201 6.4202 6.4202 7.4889 7.4889 7.4898 7.4898 8.1703 8.1703 8.1704 8.1704 11.0752 11.0752 11.0754 11.0754 11.1228 11.1228 11.1239 11.1239 k = 0.5000 0.2887 0.1441 ( 6740 PWs) bands (ev): -1.5588 -1.5588 -1.5572 -1.5572 0.1635 0.1635 0.1635 0.1635 3.5834 3.5834 3.5845 3.5845 5.0207 5.0207 5.0213 5.0213 5.7599 5.7599 5.7610 5.7610 5.7948 5.7948 5.7962 5.7962 6.4201 6.4201 6.4202 6.4202 7.4889 7.4889 7.4898 7.4898 8.1703 8.1703 8.1704 8.1704 11.0752 11.0752 11.0754 11.0754 11.1228 11.1228 11.1239 11.1239 k = 0.4940 0.2990 0.1441 ( 6740 PWs) bands (ev): -1.5585 -1.5585 -1.5569 -1.5569 0.1634 0.1634 0.1645 0.1645 3.5847 3.5847 3.5862 3.5862 5.0181 5.0181 5.0235 5.0235 5.7578 5.7578 5.7589 5.7589 5.7936 5.7936 5.7994 5.7994 6.4189 6.4189 6.4207 6.4207 7.4834 7.4834 7.4860 7.4860 8.1711 8.1711 8.1732 8.1732 11.0527 11.0527 11.0612 11.0612 11.1378 11.1378 11.1388 11.1388 k = 0.4881 0.3093 0.1441 ( 6740 PWs) bands (ev): -1.5575 -1.5575 -1.5559 -1.5559 0.1644 0.1644 0.1665 0.1665 3.5889 3.5889 3.5911 3.5911 5.0147 5.0147 5.0256 5.0256 5.7511 5.7511 5.7535 5.7535 5.7945 5.7945 5.8043 5.8043 6.4170 6.4170 6.4205 6.4205 7.4682 7.4682 7.4732 7.4732 8.1756 8.1756 8.1798 8.1798 11.0141 11.0141 11.0275 11.0275 11.1632 11.1632 11.1657 11.1657 k = 0.4821 0.3196 0.1441 ( 6728 PWs) bands (ev): -1.5558 -1.5558 -1.5542 -1.5542 0.1663 0.1663 0.1695 0.1695 3.5960 3.5960 3.5992 3.5992 5.0109 5.0109 5.0272 5.0272 5.7401 5.7401 5.7457 5.7457 5.7974 5.7974 5.8098 5.8098 6.4143 6.4143 6.4196 6.4196 7.4436 7.4436 7.4512 7.4512 8.1842 8.1842 8.1903 8.1903 10.9676 10.9676 10.9848 10.9848 11.1902 11.1902 11.1956 11.1956 k = 0.4762 0.3299 0.1441 ( 6722 PWs) bands (ev): -1.5535 -1.5535 -1.5519 -1.5519 0.1692 0.1692 0.1734 0.1734 3.6062 3.6062 3.6102 3.6102 5.0067 5.0067 5.0283 5.0283 5.7257 5.7257 5.7352 5.7352 5.8019 5.8019 5.8159 5.8159 6.4109 6.4109 6.4179 6.4179 7.4101 7.4101 7.4203 7.4203 8.1972 8.1972 8.2052 8.2052 10.9146 10.9146 10.9349 10.9349 11.2180 11.2180 11.2261 11.2262 k = 0.4702 0.3402 0.1441 ( 6730 PWs) bands (ev): -1.5506 -1.5506 -1.5489 -1.5489 0.1730 0.1730 0.1782 0.1782 3.6192 3.6192 3.6243 3.6243 5.0020 5.0020 5.0289 5.0289 5.7084 5.7084 5.7221 5.7221 5.8076 5.8076 5.8227 5.8227 6.4066 6.4066 6.4153 6.4153 7.3679 7.3679 7.3809 7.3809 8.2150 8.2150 8.2247 8.2247 10.8563 10.8563 10.8789 10.8789 11.2449 11.2449 11.2558 11.2558 k = 0.4643 0.3505 0.1441 ( 6730 PWs) bands (ev): -1.5470 -1.5470 -1.5454 -1.5454 0.1777 0.1777 0.1840 0.1840 3.6352 3.6352 3.6413 3.6413 4.9969 4.9969 5.0290 5.0290 5.6885 5.6885 5.7062 5.7062 5.8143 5.8143 5.8303 5.8303 6.4015 6.4015 6.4118 6.4118 7.3178 7.3178 7.3338 7.3338 8.2380 8.2380 8.2492 8.2492 10.7938 10.7938 10.8182 10.8182 11.2686 11.2686 11.2825 11.2825 k = 0.4583 0.3608 0.1441 ( 6734 PWs) bands (ev): -1.5430 -1.5430 -1.5414 -1.5414 0.1834 0.1834 0.1906 0.1906 3.6541 3.6541 3.6612 3.6612 4.9915 4.9915 5.0286 5.0286 5.6662 5.6662 5.6875 5.6875 5.8221 5.8221 5.8388 5.8388 6.3954 6.3954 6.4073 6.4073 7.2606 7.2606 7.2799 7.2799 8.2661 8.2661 8.2787 8.2787 10.7285 10.7285 10.7539 10.7539 11.2869 11.2869 11.3040 11.3040 k = 0.4524 0.3712 0.1441 ( 6738 PWs) bands (ev): -1.5384 -1.5384 -1.5368 -1.5368 0.1899 0.1899 0.1981 0.1981 3.6757 3.6757 3.6840 3.6840 4.9856 4.9856 5.0276 5.0276 5.6417 5.6417 5.6660 5.6660 5.8308 5.8308 5.8481 5.8481 6.3884 6.3884 6.4018 6.4018 7.1975 7.1975 7.2204 7.2204 8.2993 8.2993 8.3132 8.3132 10.6612 10.6612 10.6872 10.6872 11.2981 11.2981 11.3186 11.3186 k = 0.4464 0.3815 0.1441 ( 6734 PWs) bands (ev): -1.5334 -1.5334 -1.5318 -1.5318 0.1972 0.1972 0.2064 0.2064 3.7001 3.7001 3.7095 3.7095 4.9792 4.9792 5.0260 5.0260 5.6151 5.6151 5.6417 5.6417 5.8404 5.8404 5.8583 5.8583 6.3805 6.3805 6.3953 6.3953 7.1297 7.1297 7.1564 7.1564 8.3376 8.3376 8.3525 8.3525 10.5930 10.5930 10.6193 10.6193 11.3009 11.3009 11.3249 11.3249 k = 0.4405 0.3918 0.1441 ( 6726 PWs) bands (ev): -1.5280 -1.5280 -1.5264 -1.5264 0.2054 0.2054 0.2155 0.2155 3.7271 3.7271 3.7377 3.7377 4.9725 4.9725 5.0237 5.0237 5.5866 5.5866 5.6147 5.6147 5.8509 5.8509 5.8694 5.8694 6.3715 6.3715 6.3878 6.3878 7.0583 7.0583 7.0892 7.0892 8.3807 8.3807 8.3964 8.3964 10.5247 10.5247 10.5510 10.5510 11.2942 11.2942 11.3210 11.3210 k = 0.4345 0.4021 0.1441 ( 6726 PWs) bands (ev): -1.5223 -1.5223 -1.5206 -1.5206 0.2142 0.2142 0.2253 0.2253 3.7566 3.7566 3.7686 3.7686 4.9655 4.9655 5.0206 5.0206 5.5563 5.5563 5.5848 5.5848 5.8621 5.8621 5.8811 5.8811 6.3616 6.3616 6.3794 6.3794 6.9846 6.9846 7.0200 7.0200 8.4282 8.4282 8.4448 8.4448 10.4568 10.4568 10.4830 10.4830 11.2770 11.2770 11.3051 11.3051 k = 0.4286 0.4124 0.1441 ( 6742 PWs) bands (ev): -1.5163 -1.5163 -1.5146 -1.5146 0.2238 0.2238 0.2357 0.2357 3.7886 3.7886 3.8019 3.8019 4.9580 4.9580 5.0167 5.0167 5.5243 5.5243 5.5521 5.5521 5.8740 5.8740 5.8935 5.8935 6.3507 6.3507 6.3700 6.3700 6.9099 6.9099 6.9502 6.9502 8.4800 8.4800 8.4973 8.4973 10.3901 10.3901 10.4159 10.4159 11.2490 11.2490 11.2768 11.2768 k = 0.4226 0.4227 0.1441 ( 6734 PWs) bands (ev): -1.5100 -1.5100 -1.5084 -1.5084 0.2339 0.2339 0.2467 0.2467 3.8228 3.8228 3.8377 3.8377 4.9501 4.9501 5.0118 5.0118 5.4908 5.4908 5.5165 5.5165 5.8864 5.8864 5.9064 5.9064 6.3389 6.3389 6.3599 6.3599 6.8354 6.8354 6.8809 6.8809 8.5356 8.5356 8.5536 8.5536 10.3249 10.3249 10.3504 10.3504 11.2110 11.2110 11.2375 11.2375 k = 0.4167 0.4330 0.1441 ( 6734 PWs) bands (ev): -1.5037 -1.5037 -1.5021 -1.5021 0.2446 0.2446 0.2582 0.2582 3.8592 3.8592 3.8757 3.8757 4.9419 4.9419 5.0058 5.0058 5.4559 5.4559 5.4781 5.4781 5.8992 5.8992 5.9196 5.9196 6.3263 6.3263 6.3492 6.3492 6.7622 6.7622 6.8132 6.8132 8.5948 8.5948 8.6134 8.6134 10.2616 10.2616 10.2869 10.2869 11.1644 11.1644 11.1893 11.1893 k = 0.4107 0.4433 0.1441 ( 6746 PWs) bands (ev): -1.4973 -1.4973 -1.4957 -1.4957 0.2556 0.2556 0.2701 0.2701 3.8975 3.8975 3.9158 3.9158 4.9332 4.9332 4.9984 4.9984 5.4200 5.4200 5.4368 5.4368 5.9122 5.9122 5.9329 5.9329 6.3127 6.3127 6.3380 6.3380 6.6917 6.6917 6.7481 6.7481 8.6571 8.6571 8.6765 8.6765 10.2006 10.2006 10.2258 10.2258 11.1111 11.1111 11.1345 11.1345 k = 0.4048 0.4536 0.1441 ( 6746 PWs) bands (ev): -1.4909 -1.4909 -1.4893 -1.4893 0.2670 0.2670 0.2822 0.2822 3.9375 3.9375 3.9579 3.9579 4.9240 4.9240 4.9893 4.9893 5.3833 5.3833 5.3929 5.3929 5.9253 5.9253 5.9462 5.9462 6.2983 6.2983 6.3266 6.3266 6.6249 6.6249 6.6865 6.6865 8.7221 8.7221 8.7423 8.7423 10.1422 10.1422 10.1674 10.1674 11.0525 11.0525 11.0746 11.0746 k = 0.3988 0.4639 0.1441 ( 6742 PWs) bands (ev): -1.4847 -1.4847 -1.4830 -1.4830 0.2786 0.2786 0.2945 0.2945 3.9791 3.9791 4.0017 4.0017 4.9142 4.9142 4.9781 4.9781 5.3462 5.3462 5.3469 5.3469 5.9382 5.9382 5.9593 5.9593 6.2830 6.2830 6.3153 6.3153 6.5630 6.5630 6.6291 6.6291 8.7894 8.7894 8.8105 8.8105 10.0868 10.0868 10.1122 10.1122 10.9900 10.9900 11.0110 11.0110 k = 0.3929 0.4743 0.1441 ( 6734 PWs) bands (ev): -1.4786 -1.4786 -1.4769 -1.4769 0.2902 0.2902 0.3068 0.3068 4.0218 4.0218 4.0470 4.0470 4.9035 4.9035 4.9642 4.9642 5.2985 5.2985 5.3102 5.3102 5.9505 5.9505 5.9718 5.9718 6.2668 6.2668 6.3042 6.3042 6.5069 6.5069 6.5764 6.5764 8.8583 8.8583 8.8805 8.8805 10.0346 10.0346 10.0605 10.0605 10.9247 10.9247 10.9448 10.9448 k = 0.3869 0.4846 0.1441 ( 6724 PWs) bands (ev): -1.4727 -1.4727 -1.4711 -1.4711 0.3018 0.3018 0.3190 0.3190 4.0655 4.0655 4.0935 4.0935 4.8917 4.8917 4.9471 4.9471 5.2494 5.2494 5.2755 5.2755 5.9621 5.9621 5.9835 5.9835 6.2496 6.2496 6.2938 6.2938 6.4577 6.4577 6.5289 6.5289 8.9280 8.9280 8.9517 8.9517 9.9860 9.9860 10.0130 10.0130 10.8576 10.8576 10.8768 10.8768 k = 0.3810 0.4949 0.1441 ( 6720 PWs) bands (ev): -1.4672 -1.4672 -1.4656 -1.4656 0.3130 0.3130 0.3308 0.3308 4.1095 4.1095 4.1409 4.1409 4.8782 4.8782 4.9263 4.9263 5.2004 5.2004 5.2434 5.2434 5.9724 5.9724 5.9941 5.9941 6.2317 6.2317 6.2844 6.2844 6.4159 6.4159 6.4866 6.4866 8.9976 8.9976 9.0232 9.0232 9.9416 9.9416 9.9702 9.9702 10.7896 10.7896 10.8080 10.8080 k = 0.3750 0.5052 0.1441 ( 6710 PWs) bands (ev): -1.4621 -1.4621 -1.4605 -1.4605 0.3238 0.3238 0.3421 0.3421 4.1535 4.1535 4.1887 4.1887 4.8624 4.8624 4.9015 4.9015 5.1532 5.1532 5.2149 5.2149 5.9812 5.9812 6.0034 6.0034 6.2136 6.2136 6.2764 6.2764 6.3817 6.3817 6.4495 6.4495 9.0657 9.0657 9.0937 9.0937 9.9022 9.9022 9.9330 9.9330 10.7216 10.7216 10.7393 10.7393 k = 0.3690 0.5155 0.1441 ( 6716 PWs) bands (ev): -1.4574 -1.4574 -1.4558 -1.4558 0.3339 0.3339 0.3527 0.3527 4.1966 4.1966 4.2364 4.2364 4.8433 4.8433 4.8729 4.8729 5.1096 5.1096 5.1908 5.1908 5.9879 5.9879 6.0111 6.0111 6.1963 6.1963 6.2700 6.2700 6.3547 6.3547 6.4177 6.4177 9.1305 9.1305 9.1617 9.1617 9.8685 9.8685 9.9025 9.9025 10.6548 10.6548 10.6716 10.6716 k = 0.3631 0.5258 0.1441 ( 6714 PWs) bands (ev): -1.4533 -1.4533 -1.4517 -1.4517 0.3431 0.3431 0.3623 0.3623 4.2380 4.2380 4.2832 4.2832 4.8203 4.8203 4.8419 4.8419 5.0717 5.0717 5.1712 5.1712 5.9924 5.9924 6.0172 6.0172 6.1808 6.1808 6.2655 6.2655 6.3342 6.3342 6.3908 6.3908 9.1899 9.1899 9.2248 9.2248 9.8421 9.8421 9.8801 9.8801 10.5902 10.5902 10.6061 10.6061 k = 0.3571 0.5361 0.1441 ( 6714 PWs) bands (ev): -1.4499 -1.4499 -1.4482 -1.4482 0.3512 0.3512 0.3707 0.3707 4.2763 4.2763 4.3279 4.3279 4.7935 4.7935 4.8101 4.8101 5.0411 5.0411 5.1560 5.1560 5.9945 5.9945 6.0216 6.0216 6.1682 6.1682 6.2627 6.2627 6.3191 6.3191 6.3688 6.3688 9.2410 9.2410 9.2802 9.2802 9.8244 9.8244 9.8671 9.8671 10.5295 10.5295 10.5445 10.5445 k = 0.3512 0.5464 0.1441 ( 6726 PWs) bands (ev): -1.4470 -1.4470 -1.4454 -1.4454 0.3580 0.3580 0.3777 0.3777 4.3098 4.3098 4.3687 4.3687 4.7647 4.7647 4.7804 4.7804 5.0184 5.0184 5.1448 5.1448 5.9947 5.9947 6.0245 6.0245 6.1590 6.1590 6.2616 6.2616 6.3085 6.3085 6.3515 6.3515 9.2813 9.2813 9.3244 9.3244 9.8164 9.8164 9.8640 9.8640 10.4751 10.4751 10.4889 10.4889 k = 0.3452 0.5567 0.1441 ( 6718 PWs) bands (ev): -1.4449 -1.4449 -1.4433 -1.4433 0.3631 0.3631 0.3830 0.3830 4.3361 4.3361 4.4028 4.4028 4.7377 4.7377 4.7558 4.7558 5.0031 5.0031 5.1371 5.1371 5.9936 5.9936 6.0262 6.0262 6.1532 6.1532 6.2615 6.2615 6.3015 6.3015 6.3390 6.3390 9.3090 9.3090 9.3552 9.3552 9.8177 9.8177 9.8692 9.8692 10.4302 10.4303 10.4428 10.4428 k = 0.3393 0.5670 0.1441 ( 6722 PWs) bands (ev): -1.4437 -1.4437 -1.4420 -1.4420 0.3663 0.3663 0.3864 0.3864 4.3529 4.3529 4.4260 4.4260 4.7180 4.7180 4.7396 4.7396 4.9944 4.9944 5.1326 5.1326 5.9923 5.9923 6.0270 6.0270 6.1501 6.1501 6.2618 6.2618 6.2977 6.2977 6.3315 6.3315 9.3242 9.3242 9.3720 9.3720 9.8239 9.8239 9.8779 9.8779 10.3995 10.3995 10.4110 10.4110 k = 0.3333 0.5774 0.1441 ( 6714 PWs) bands (ev): -1.4432 -1.4432 -1.4416 -1.4416 0.3675 0.3675 0.3876 0.3876 4.3586 4.3586 4.4342 4.4342 4.7108 4.7108 4.7341 4.7341 4.9915 4.9915 5.1312 5.1312 5.9917 5.9917 6.0272 6.0272 6.1492 6.1492 6.2620 6.2620 6.2965 6.2965 6.3289 6.3289 9.3287 9.3287 9.3769 9.3769 9.8277 9.8277 9.8826 9.8826 10.3882 10.3882 10.3992 10.3992 k = 0.3333 0.5774 0.1441 ( 6714 PWs) bands (ev): -1.4432 -1.4432 -1.4416 -1.4416 0.3675 0.3675 0.3876 0.3876 4.3586 4.3586 4.4342 4.4342 4.7108 4.7108 4.7341 4.7341 4.9915 4.9915 5.1312 5.1312 5.9917 5.9917 6.0272 6.0272 6.1492 6.1492 6.2620 6.2620 6.2965 6.2965 6.3289 6.3289 9.3287 9.3287 9.3769 9.3769 9.8277 9.8277 9.8826 9.8826 10.3882 10.3882 10.3992 10.3992 k = 0.3273 0.5669 0.1441 ( 6726 PWs) bands (ev): -1.4437 -1.4437 -1.4421 -1.4421 0.3662 0.3662 0.3863 0.3863 4.3533 4.3533 4.4265 4.4265 4.7177 4.7177 4.7394 4.7394 4.9944 4.9944 5.1327 5.1327 5.9925 5.9925 6.0270 6.0270 6.1499 6.1499 6.2618 6.2618 6.2977 6.2977 6.3314 6.3314 9.3250 9.3250 9.3729 9.3729 9.8218 9.8218 9.8760 9.8760 10.4007 10.4007 10.4122 10.4122 k = 0.3212 0.5564 0.1441 ( 6722 PWs) bands (ev): -1.4452 -1.4452 -1.4435 -1.4435 0.3623 0.3623 0.3822 0.3822 4.3398 4.3398 4.4072 4.4072 4.7344 4.7344 4.7531 4.7531 5.0031 5.0031 5.1372 5.1372 5.9954 5.9954 6.0267 6.0267 6.1520 6.1520 6.2615 6.2615 6.3011 6.3011 6.3385 6.3385 9.3153 9.3153 9.3630 9.3630 9.8031 9.8031 9.8557 9.8557 10.4371 10.4371 10.4501 10.4501 k = 0.3152 0.5459 0.1441 ( 6726 PWs) bands (ev): -1.4477 -1.4477 -1.4460 -1.4460 0.3555 0.3555 0.3752 0.3752 4.3215 4.3215 4.3823 4.3823 4.7552 4.7552 4.7719 4.7719 5.0178 5.0178 5.1449 5.1449 6.0005 6.0005 6.0263 6.0263 6.1549 6.1549 6.2615 6.2615 6.3069 6.3069 6.3497 6.3497 9.3017 9.3017 9.3492 9.3492 9.7735 9.7735 9.8245 9.8245 10.4932 10.4932 10.5078 10.5078 k = 0.3091 0.5354 0.1441 ( 6730 PWs) bands (ev): -1.4513 -1.4513 -1.4496 -1.4496 0.3456 0.3456 0.3650 0.3650 4.3017 4.3017 4.3562 4.3562 4.7759 4.7759 4.7928 4.7928 5.0384 5.0384 5.1557 5.1557 6.0079 6.0079 6.0258 6.0258 6.1584 6.1584 6.2623 6.2623 6.3153 6.3153 6.3646 6.3646 9.2853 9.2853 9.3327 9.3327 9.7376 9.7376 9.7870 9.7870 10.5629 10.5629 10.5791 10.5791 k = 0.3030 0.5249 0.1441 ( 6726 PWs) bands (ev): -1.4560 -1.4560 -1.4544 -1.4544 0.3325 0.3325 0.3516 0.3516 4.2827 4.2827 4.3315 4.3315 4.7946 4.7946 4.8136 4.8136 5.0642 5.0642 5.1697 5.1697 6.0173 6.0173 6.0249 6.0249 6.1620 6.1620 6.2640 6.2640 6.3268 6.3268 6.3832 6.3832 9.2665 9.2665 9.3137 9.3137 9.6995 9.6995 9.7475 9.7475 10.6413 10.6413 10.6588 10.6588 k = 0.2970 0.5144 0.1441 ( 6738 PWs) bands (ev): -1.4619 -1.4619 -1.4603 -1.4603 0.3162 0.3162 0.3348 0.3348 4.2659 4.2659 4.3098 4.3098 4.8108 4.8108 4.8331 4.8331 5.0942 5.0942 5.1865 5.1865 6.0234 6.0234 6.0282 6.0282 6.1658 6.1658 6.2671 6.2671 6.3422 6.3422 6.4056 6.4056 9.2455 9.2455 9.2920 9.2920 9.6628 9.6628 9.7090 9.7090 10.7241 10.7241 10.7427 10.7427 k = 0.2909 0.5039 0.1441 ( 6748 PWs) bands (ev): -1.4690 -1.4690 -1.4674 -1.4674 0.2965 0.2965 0.3147 0.3147 4.2523 4.2523 4.2919 4.2919 4.8249 4.8249 4.8508 4.8508 5.1270 5.1270 5.2058 5.2058 6.0210 6.0210 6.0396 6.0396 6.1700 6.1700 6.2719 6.2719 6.3621 6.3621 6.4318 6.4318 9.2218 9.2218 9.2668 9.2668 9.6305 9.6305 9.6741 9.6741 10.8078 10.8078 10.8272 10.8272 k = 0.2848 0.4934 0.1441 ( 6746 PWs) bands (ev): -1.4775 -1.4775 -1.4758 -1.4758 0.2736 0.2736 0.2912 0.2912 4.2426 4.2426 4.2783 4.2783 4.8376 4.8376 4.8667 4.8667 5.1613 5.1613 5.2272 5.2272 6.0173 6.0173 6.0501 6.0501 6.1754 6.1754 6.2788 6.2788 6.3868 6.3868 6.4619 6.4619 9.1951 9.1951 9.2373 9.2373 9.6047 9.6047 9.6446 9.6446 10.8888 10.8888 10.9083 10.9083 k = 0.2788 0.4829 0.1441 ( 6732 PWs) bands (ev): -1.4872 -1.4872 -1.4856 -1.4856 0.2476 0.2476 0.2646 0.2646 4.2368 4.2368 4.2692 4.2692 4.8497 4.8497 4.8810 4.8810 5.1961 5.1961 5.2501 5.2501 6.0120 6.0120 6.0581 6.0581 6.1838 6.1838 6.2882 6.2882 6.4165 6.4165 6.4959 6.4959 9.1649 9.1649 9.2032 9.2032 9.5869 9.5869 9.6219 9.6219 10.9623 10.9623 10.9808 10.9808 k = 0.2727 0.4724 0.1441 ( 6740 PWs) bands (ev): -1.4983 -1.4983 -1.4966 -1.4966 0.2185 0.2185 0.2349 0.2349 4.2349 4.2349 4.2644 4.2644 4.8617 4.8617 4.8942 4.8942 5.2308 5.2308 5.2741 5.2741 6.0048 6.0048 6.0617 6.0617 6.1967 6.1967 6.3006 6.3006 6.4512 6.4512 6.5336 6.5336 9.1312 9.1312 9.1647 9.1647 9.5774 9.5774 9.6065 9.6065 11.0208 11.0208 11.0357 11.0357 k = 0.2667 0.4619 0.1441 ( 6748 PWs) bands (ev): -1.5108 -1.5108 -1.5091 -1.5091 0.1866 0.1866 0.2023 0.2023 4.2368 4.2368 4.2637 4.2637 4.8741 4.8741 4.9069 4.9069 5.2648 5.2648 5.2987 5.2987 5.9958 5.9958 6.0604 6.0604 6.2150 6.2150 6.3162 6.3162 6.4906 6.4906 6.5751 6.5751 9.0943 9.0943 9.1225 9.1225 9.5759 9.5759 9.5986 9.5986 11.0531 11.0531 11.0610 11.0610 k = 0.2606 0.4514 0.1441 ( 6744 PWs) bands (ev): -1.5247 -1.5247 -1.5230 -1.5230 0.1522 0.1522 0.1671 0.1671 4.2422 4.2422 4.2668 4.2668 4.8872 4.8872 4.9193 4.9193 5.2979 5.2979 5.3238 5.3238 5.9852 5.9852 6.0547 6.0547 6.2383 6.2383 6.3353 6.3353 6.5345 6.5345 6.6201 6.6201 9.0546 9.0546 9.0776 9.0776 9.5818 9.5818 9.5979 9.5979 11.0509 11.0509 11.0518 11.0518 k = 0.2545 0.4409 0.1441 ( 6740 PWs) bands (ev): -1.5401 -1.5401 -1.5384 -1.5384 0.1154 0.1154 0.1297 0.1297 4.2504 4.2504 4.2730 4.2730 4.9013 4.9013 4.9321 4.9321 5.3299 5.3299 5.3492 5.3492 5.9732 5.9732 6.0458 6.0458 6.2661 6.2661 6.3577 6.3577 6.5824 6.5824 6.6684 6.6684 9.0128 9.0128 9.0310 9.0310 9.5940 9.5940 9.6038 9.6038 11.0148 11.0148 11.0211 11.0211 k = 0.2485 0.4304 0.1441 ( 6744 PWs) bands (ev): -1.5569 -1.5569 -1.5553 -1.5553 0.0767 0.0767 0.0902 0.0902 4.2610 4.2610 4.2819 4.2819 4.9166 4.9166 4.9454 4.9454 5.3610 5.3610 5.3748 5.3748 5.9606 5.9606 6.0349 6.0349 6.2975 6.2975 6.3835 6.3835 6.6338 6.6338 6.7196 6.7196 8.9698 8.9698 8.9836 8.9836 9.6119 9.6119 9.6156 9.6156 10.9635 10.9635 10.9728 10.9728 k = 0.2424 0.4199 0.1441 ( 6744 PWs) bands (ev): -1.5753 -1.5753 -1.5737 -1.5737 0.0363 0.0363 0.0491 0.0491 4.2732 4.2732 4.2929 4.2929 4.9329 4.9329 4.9595 4.9595 5.3913 5.3913 5.4008 5.4008 5.9479 5.9479 6.0232 6.0232 6.3322 6.3322 6.4126 6.4126 6.6882 6.6882 6.7735 6.7735 8.9262 8.9262 8.9360 8.9360 9.6324 9.6324 9.6346 9.6346 10.9044 10.9044 10.9149 10.9149 k = 0.2364 0.4094 0.1441 ( 6760 PWs) bands (ev): -1.5953 -1.5953 -1.5936 -1.5936 -0.0055 -0.0055 0.0067 0.0067 4.2864 4.2864 4.3051 4.3051 4.9503 4.9503 4.9746 4.9746 5.4210 5.4210 5.4272 5.4272 5.9359 5.9359 6.0117 6.0117 6.3696 6.3696 6.4446 6.4446 6.7452 6.7452 6.8297 6.8297 8.8826 8.8826 8.8888 8.8888 9.6538 9.6538 9.6616 9.6616 10.8411 10.8411 10.8518 10.8518 k = 0.2303 0.3989 0.1441 ( 6760 PWs) bands (ev): -1.6168 -1.6168 -1.6151 -1.6151 -0.0482 -0.0482 -0.0367 -0.0367 4.2999 4.2999 4.3180 4.3180 4.9684 4.9684 4.9905 4.9905 5.4503 5.4503 5.4542 5.4542 5.9257 5.9257 6.0014 6.0014 6.4096 6.4096 6.4796 6.4796 6.8043 6.8043 6.8880 6.8880 8.8394 8.8394 8.8426 8.8426 9.6788 9.6788 9.6922 9.6922 10.7758 10.7758 10.7860 10.7860 k = 0.2242 0.3884 0.1441 ( 6748 PWs) bands (ev): -1.6399 -1.6399 -1.6381 -1.6381 -0.0916 -0.0916 -0.0807 -0.0807 4.3130 4.3130 4.3308 4.3308 4.9870 4.9870 5.0070 5.0070 5.4794 5.4794 5.4819 5.4819 5.9180 5.9180 5.9934 5.9934 6.4519 6.4519 6.5172 6.5172 6.8652 6.8652 6.9479 6.9479 8.7973 8.7973 8.7978 8.7978 9.7067 9.7067 9.7257 9.7257 10.7099 10.7099 10.7189 10.7189 k = 0.2182 0.3779 0.1441 ( 6742 PWs) bands (ev): -1.6645 -1.6645 -1.6627 -1.6627 -0.1353 -0.1353 -0.1251 -0.1251 4.3252 4.3252 4.3430 4.3430 5.0054 5.0054 5.0239 5.0239 5.5085 5.5085 5.5103 5.5103 5.9141 5.9141 5.9887 5.9887 6.4964 6.4964 6.5572 6.5572 6.9274 6.9274 7.0093 7.0093 8.7547 8.7547 8.7566 8.7566 9.7368 9.7368 9.7615 9.7615 10.6443 10.6443 10.6518 10.6518 k = 0.2121 0.3674 0.1441 ( 6738 PWs) bands (ev): -1.6906 -1.6906 -1.6888 -1.6888 -0.1790 -0.1790 -0.1695 -0.1695 4.3359 4.3359 4.3540 4.3540 5.0233 5.0233 5.0407 5.0407 5.5377 5.5377 5.5392 5.5392 5.9152 5.9152 5.9884 5.9884 6.5430 6.5430 6.5994 6.5994 6.9906 6.9906 7.0718 7.0718 8.7138 8.7138 8.7177 8.7177 9.7681 9.7681 9.7987 9.7987 10.5801 10.5801 10.5858 10.5858 k = 0.2061 0.3569 0.1441 ( 6750 PWs) bands (ev): -1.7182 -1.7182 -1.7164 -1.7164 -0.2226 -0.2226 -0.2137 -0.2137 4.3447 4.3447 4.3633 4.3633 5.0401 5.0401 5.0570 5.0570 5.5668 5.5668 5.5684 5.5684 5.9225 5.9225 5.9937 5.9937 6.5914 6.5914 6.6435 6.6435 7.0545 7.0545 7.1352 7.1352 8.6754 8.6754 8.6810 8.6810 9.7994 9.7994 9.8361 9.8361 10.5186 10.5186 10.5220 10.5220 k = 0.2000 0.3464 0.1441 ( 6738 PWs) bands (ev): -1.7472 -1.7472 -1.7455 -1.7455 -0.2657 -0.2657 -0.2573 -0.2573 4.3513 4.3513 4.3704 4.3704 5.0555 5.0555 5.0724 5.0724 5.5956 5.5956 5.5972 5.5972 5.9373 5.9373 6.0059 6.0059 6.6415 6.6415 6.6894 6.6894 7.1187 7.1187 7.1991 7.1991 8.6400 8.6400 8.6469 8.6469 9.8290 9.8290 9.8722 9.8722 10.4613 10.4613 10.4623 10.4623 k = 0.1939 0.3359 0.1441 ( 6746 PWs) bands (ev): -1.7776 -1.7776 -1.7758 -1.7758 -0.3080 -0.3080 -0.3003 -0.3003 4.3553 4.3553 4.3750 4.3750 5.0692 5.0692 5.0867 5.0867 5.6231 5.6231 5.6251 5.6251 5.9606 5.9606 6.0258 6.0258 6.6931 6.6931 6.7368 6.7368 7.1830 7.1830 7.2634 7.2634 8.6080 8.6080 8.6158 8.6158 9.8545 9.8545 9.9042 9.9042 10.4087 10.4087 10.4109 10.4109 k = 0.1879 0.3254 0.1441 ( 6738 PWs) bands (ev): -1.8092 -1.8092 -1.8075 -1.8075 -0.3496 -0.3496 -0.3424 -0.3424 4.3566 4.3566 4.3769 4.3769 5.0816 5.0816 5.0998 5.0998 5.6487 5.6487 5.6516 5.6516 5.9933 5.9933 6.0544 6.0544 6.7460 6.7460 6.7854 6.7854 7.2472 7.2472 7.3279 7.3279 8.5797 8.5797 8.5882 8.5882 9.8725 9.8725 9.9281 9.9281 10.3658 10.3658 10.3700 10.3700 k = 0.1818 0.3149 0.1441 ( 6738 PWs) bands (ev): -1.8420 -1.8420 -1.8403 -1.8403 -0.3901 -0.3901 -0.3835 -0.3835 4.3551 4.3551 4.3757 4.3757 5.0929 5.0929 5.1119 5.1119 5.6719 5.6719 5.6762 5.6762 6.0355 6.0355 6.0919 6.0919 6.7999 6.7999 6.8349 6.8349 7.3111 7.3111 7.3924 7.3924 8.5558 8.5558 8.5643 8.5643 9.8791 9.8791 9.9384 9.9384 10.3387 10.3387 10.3428 10.3428 k = 0.1758 0.3044 0.1441 ( 6738 PWs) bands (ev): -1.8758 -1.8758 -1.8741 -1.8741 -0.4294 -0.4294 -0.4233 -0.4233 4.3506 4.3506 4.3714 4.3714 5.1037 5.1037 5.1234 5.1234 5.6927 5.6927 5.6987 5.6987 6.0865 6.0865 6.1379 6.1379 6.8548 6.8548 6.8851 6.8851 7.3744 7.3744 7.4568 7.4568 8.5365 8.5365 8.5447 8.5447 9.8710 9.8710 9.9306 9.9306 10.3319 10.3319 10.3323 10.3323 k = 0.1697 0.2939 0.1441 ( 6730 PWs) bands (ev): -1.9105 -1.9105 -1.9088 -1.9088 -0.4675 -0.4675 -0.4620 -0.4620 4.3432 4.3432 4.3639 4.3639 5.1146 5.1146 5.1347 5.1347 5.7114 5.7114 5.7190 5.7190 6.1454 6.1454 6.1918 6.1918 6.9102 6.9102 6.9357 6.9357 7.4370 7.4370 7.5208 7.5208 8.5224 8.5224 8.5298 8.5298 9.8478 9.8478 9.9046 9.9046 10.3387 10.3387 10.3453 10.3453 k = 0.1636 0.2834 0.1441 ( 6730 PWs) bands (ev): -1.9459 -1.9459 -1.9443 -1.9443 -0.5043 -0.5043 -0.4992 -0.4992 4.3330 4.3330 4.3531 4.3531 5.1263 5.1263 5.1464 5.1464 5.7283 5.7283 5.7373 5.7373 6.2109 6.2109 6.2524 6.2524 6.9660 6.9660 6.9864 6.9864 7.4987 7.4987 7.5844 7.5844 8.5138 8.5138 8.5198 8.5198 9.8121 9.8121 9.8649 9.8649 10.3595 10.3595 10.3742 10.3742 k = 0.1576 0.2729 0.1441 ( 6722 PWs) bands (ev): -1.9820 -1.9820 -1.9803 -1.9803 -0.5398 -0.5398 -0.5351 -0.5351 4.3200 4.3200 4.3393 4.3393 5.1392 5.1392 5.1589 5.1589 5.7435 5.7435 5.7538 5.7538 6.2819 6.2819 6.3186 6.3186 7.0220 7.0220 7.0370 7.0370 7.5596 7.5596 7.6474 7.6474 8.5111 8.5111 8.5151 8.5151 9.7677 9.7677 9.8167 9.8167 10.3905 10.3905 10.4132 10.4132 k = 0.1515 0.2624 0.1441 ( 6714 PWs) bands (ev): -2.0184 -2.0184 -2.0168 -2.0168 -0.5738 -0.5738 -0.5696 -0.5696 4.3044 4.3044 4.3226 4.3226 5.1538 5.1538 5.1726 5.1726 5.7572 5.7572 5.7686 5.7686 6.3571 6.3571 6.3890 6.3890 7.0780 7.0780 7.0873 7.0873 7.6195 7.6195 7.7099 7.7099 8.5145 8.5145 8.5160 8.5160 9.7179 9.7179 9.7639 9.7639 10.4285 10.4285 10.4585 10.4585 k = 0.1455 0.2519 0.1441 ( 6710 PWs) bands (ev): -2.0550 -2.0550 -2.0534 -2.0534 -0.6064 -0.6064 -0.6027 -0.6027 4.2864 4.2864 4.3033 4.3033 5.1705 5.1705 5.1880 5.1880 5.7695 5.7695 5.7818 5.7818 6.4354 6.4354 6.4626 6.4626 7.1339 7.1339 7.1374 7.1374 7.6786 7.6786 7.7716 7.7716 8.5225 8.5225 8.5241 8.5241 9.6650 9.6650 9.7088 9.7088 10.4708 10.4708 10.5073 10.5073 k = 0.1394 0.2414 0.1441 ( 6714 PWs) bands (ev): -2.0917 -2.0917 -2.0902 -2.0902 -0.6376 -0.6376 -0.6343 -0.6343 4.2663 4.2663 4.2818 4.2818 5.1894 5.1894 5.2054 5.2054 5.7804 5.7804 5.7934 5.7934 6.5156 6.5156 6.5382 6.5382 7.1871 7.1871 7.1897 7.1897 7.7367 7.7367 7.8327 7.8327 8.5347 8.5347 8.5398 8.5398 9.6107 9.6107 9.6530 9.6530 10.5157 10.5157 10.5582 10.5582 k = 0.1333 0.2309 0.1441 ( 6718 PWs) bands (ev): -2.1283 -2.1283 -2.1267 -2.1267 -0.6674 -0.6674 -0.6644 -0.6644 4.2444 4.2444 4.2584 4.2584 5.2105 5.2105 5.2247 5.2247 5.7899 5.7899 5.8035 5.8035 6.5967 6.5967 6.6145 6.6145 7.2367 7.2367 7.2455 7.2455 7.7942 7.7942 7.8930 7.8930 8.5524 8.5524 8.5615 8.5615 9.5560 9.5560 9.5974 9.5974 10.5620 10.5620 10.6099 10.6099 k = 0.1273 0.2204 0.1441 ( 6698 PWs) bands (ev): -2.1645 -2.1645 -2.1630 -2.1630 -0.6958 -0.6958 -0.6932 -0.6932 4.2211 4.2211 4.2335 4.2335 5.2339 5.2339 5.2462 5.2462 5.7981 5.7981 5.8119 5.8119 6.6775 6.6775 6.6905 6.6905 7.2867 7.2867 7.3016 7.3016 7.8510 7.8510 7.9525 7.9525 8.5753 8.5753 8.5885 8.5885 9.5018 9.5018 9.5427 9.5427 10.6085 10.6085 10.6617 10.6617 k = 0.1212 0.2099 0.1441 ( 6694 PWs) bands (ev): -2.2003 -2.2003 -2.1988 -2.1988 -0.7228 -0.7228 -0.7205 -0.7205 4.1966 4.1966 4.2075 4.2075 5.2595 5.2595 5.2698 5.2698 5.8047 5.8047 5.8188 5.8188 6.7569 6.7569 6.7651 6.7651 7.3375 7.3375 7.3584 7.3584 7.9072 7.9072 8.0112 8.0112 8.6028 8.6028 8.6204 8.6204 9.4486 9.4486 9.4894 9.4894 10.6540 10.6540 10.7128 10.7128 k = 0.1152 0.1994 0.1441 ( 6686 PWs) bands (ev): -2.2354 -2.2354 -2.2339 -2.2339 -0.7484 -0.7484 -0.7464 -0.7464 4.1714 4.1714 4.1808 4.1808 5.2871 5.2871 5.2954 5.2954 5.8100 5.8100 5.8241 5.8241 6.8334 6.8334 6.8370 6.8370 7.3900 7.3900 7.4167 7.4167 7.9631 7.9631 8.0690 8.0690 8.6345 8.6345 8.6564 8.6564 9.3970 9.3970 9.4379 9.4379 10.6956 10.6956 10.7598 10.7599 k = 0.1091 0.1890 0.1441 ( 6698 PWs) bands (ev): -2.2696 -2.2696 -2.2681 -2.2681 -0.7727 -0.7727 -0.7710 -0.7710 4.1457 4.1457 4.1538 4.1538 5.3165 5.3165 5.3229 5.3229 5.8138 5.8138 5.8278 5.8278 6.9050 6.9050 6.9058 6.9058 7.4451 7.4451 7.4769 7.4769 8.0185 8.0185 8.1260 8.1260 8.6695 8.6695 8.6956 8.6956 9.3473 9.3473 9.3887 9.3887 10.7179 10.7179 10.7221 10.7221 k = 0.1030 0.1785 0.1441 ( 6698 PWs) bands (ev): -2.3029 -2.3029 -2.3014 -2.3014 -0.7957 -0.7957 -0.7942 -0.7942 4.1198 4.1198 4.1267 4.1267 5.3475 5.3475 5.3522 5.3522 5.8163 5.8163 5.8301 5.8301 6.9683 6.9683 6.9726 6.9726 7.5037 7.5037 7.5399 7.5399 8.0734 8.0734 8.1818 8.1818 8.7070 8.7070 8.7369 8.7369 9.3001 9.3001 9.3420 9.3420 10.6522 10.6522 10.6817 10.6817 k = 0.0970 0.1680 0.1441 ( 6698 PWs) bands (ev): -2.3350 -2.3350 -2.3336 -2.3336 -0.8173 -0.8173 -0.8160 -0.8160 4.0941 4.0941 4.0998 4.0998 5.3799 5.3799 5.3830 5.3830 5.8176 5.8176 5.8310 5.8310 7.0259 7.0259 7.0330 7.0330 7.5666 7.5666 7.6061 7.6061 8.1277 8.1277 8.2365 8.2365 8.7461 8.7461 8.7794 8.7794 9.2555 9.2555 9.2982 9.2982 10.5797 10.5797 10.6163 10.6163 k = 0.0909 0.1575 0.1441 ( 6698 PWs) bands (ev): -2.3659 -2.3659 -2.3645 -2.3645 -0.8376 -0.8376 -0.8365 -0.8365 4.0687 4.0687 4.0734 4.0734 5.4133 5.4133 5.4150 5.4150 5.8177 5.8177 5.8306 5.8306 7.0773 7.0773 7.0861 7.0861 7.6342 7.6342 7.6757 7.6757 8.1812 8.1812 8.2898 8.2898 8.7859 8.7859 8.8220 8.8220 9.2142 9.2142 9.2577 9.2577 10.5058 10.5058 10.5444 10.5444 k = 0.0848 0.1470 0.1441 ( 6688 PWs) bands (ev): -2.3953 -2.3953 -2.3939 -2.3939 -0.8566 -0.8566 -0.8557 -0.8557 4.0440 4.0440 4.0478 4.0478 5.4472 5.4472 5.4483 5.4483 5.8169 5.8169 5.8292 5.8292 7.1222 7.1222 7.1317 7.1317 7.7063 7.7063 7.7488 7.7488 8.2335 8.2335 8.3414 8.3414 8.8254 8.8254 8.8635 8.8635 9.1765 9.1765 9.2209 9.2209 10.4315 10.4315 10.4703 10.4703 k = 0.0788 0.1365 0.1441 ( 6688 PWs) bands (ev): -2.4233 -2.4233 -2.4219 -2.4219 -0.8743 -0.8743 -0.8736 -0.8736 4.0201 4.0201 4.0232 4.0232 5.4811 5.4811 5.4828 5.4828 5.8152 5.8152 5.8268 5.8268 7.1608 7.1608 7.1700 7.1700 7.7824 7.7824 7.8249 7.8249 8.2845 8.2845 8.3910 8.3910 8.8637 8.8637 8.9029 8.9029 9.1430 9.1430 9.1883 9.1883 10.3572 10.3572 10.3955 10.3955 k = 0.0727 0.1260 0.1441 ( 6686 PWs) bands (ev): -2.4496 -2.4496 -2.4482 -2.4482 -0.8907 -0.8907 -0.8902 -0.8902 3.9973 3.9973 3.9998 3.9998 5.5150 5.5150 5.5175 5.5175 5.8128 5.8128 5.8237 5.8237 7.1932 7.1932 7.2017 7.2017 7.8617 7.8617 7.9036 7.9036 8.3335 8.3335 8.4380 8.4380 8.8997 8.8997 8.9389 8.9389 9.1145 9.1145 9.1605 9.1605 10.2838 10.2838 10.3207 10.3207 k = 0.0667 0.1155 0.1441 ( 6682 PWs) bands (ev): -2.4741 -2.4741 -2.4727 -2.4727 -0.9059 -0.9059 -0.9054 -0.9054 3.9756 3.9756 3.9777 3.9777 5.5487 5.5487 5.5520 5.5520 5.8100 5.8100 5.8201 5.8201 7.2200 7.2200 7.2273 7.2273 7.9431 7.9431 7.9839 7.9839 8.3802 8.3802 8.4819 8.4819 8.9321 8.9321 8.9701 8.9701 9.0921 9.0921 9.1385 9.1385 10.2115 10.2115 10.2466 10.2466 k = 0.0606 0.1050 0.1441 ( 6674 PWs) bands (ev): -2.4969 -2.4969 -2.4955 -2.4955 -0.9197 -0.9197 -0.9194 -0.9194 3.9554 3.9554 3.9570 3.9570 5.5819 5.5819 5.5858 5.5858 5.8068 5.8068 5.8160 5.8160 7.2417 7.2417 7.2477 7.2477 8.0255 8.0255 8.0651 8.0651 8.4240 8.4240 8.5217 8.5217 8.9596 8.9596 8.9948 8.9948 9.0772 9.0772 9.1237 9.1237 10.1409 10.1409 10.1734 10.1734 k = 0.0545 0.0945 0.1441 ( 6670 PWs) bands (ev): -2.5177 -2.5177 -2.5163 -2.5163 -0.9323 -0.9323 -0.9320 -0.9320 3.9367 3.9367 3.9380 3.9380 5.6140 5.6140 5.6183 5.6183 5.8034 5.8034 5.8118 5.8118 7.2588 7.2588 7.2635 7.2635 8.1080 8.1080 8.1462 8.1462 8.4644 8.4644 8.5567 8.5567 8.9803 8.9803 9.0117 9.0117 9.0718 9.0718 9.1171 9.1171 10.0723 10.0723 10.1017 10.1017 k = 0.0485 0.0840 0.1441 ( 6678 PWs) bands (ev): -2.5365 -2.5365 -2.5351 -2.5351 -0.9435 -0.9435 -0.9433 -0.9433 3.9196 3.9196 3.9208 3.9208 5.6447 5.6447 5.6492 5.6492 5.8001 5.8001 5.8076 5.8076 7.2719 7.2719 7.2755 7.2755 8.1893 8.1893 8.2261 8.2261 8.5009 8.5009 8.5860 8.5860 8.9942 8.9942 9.0212 9.0212 9.0761 9.0761 9.1182 9.1182 10.0061 10.0061 10.0318 10.0318 k = 0.0424 0.0735 0.1441 ( 6686 PWs) bands (ev): -2.5532 -2.5532 -2.5519 -2.5519 -0.9535 -0.9535 -0.9533 -0.9533 3.9043 3.9043 3.9053 3.9053 5.6734 5.6734 5.6778 5.6778 5.7971 5.7971 5.8037 5.8037 7.2816 7.2816 7.2841 7.2841 8.2684 8.2684 8.3036 8.3036 8.5330 8.5330 8.6092 8.6092 9.0041 9.0041 9.0263 9.0263 9.0871 9.0871 9.1238 9.1238 9.9428 9.9428 9.9643 9.9643 k = 0.0364 0.0630 0.1441 ( 6680 PWs) bands (ev): -2.5679 -2.5679 -2.5665 -2.5665 -0.9622 -0.9622 -0.9620 -0.9620 3.8908 3.8908 3.8918 3.8918 5.6994 5.6994 5.7036 5.7036 5.7945 5.7945 5.8001 5.8001 7.2885 7.2885 7.2901 7.2901 8.3440 8.3440 8.3771 8.3771 8.5608 8.5608 8.6261 8.6261 9.0136 9.0136 9.0305 9.0305 9.1003 9.1003 9.1302 9.1302 9.8830 9.8830 9.8999 9.8999 k = 0.0303 0.0525 0.1441 ( 6672 PWs) bands (ev): -2.5803 -2.5803 -2.5790 -2.5790 -0.9695 -0.9695 -0.9693 -0.9693 3.8793 3.8793 3.8803 3.8803 5.7222 5.7222 5.7260 5.7260 5.7925 5.7925 5.7971 5.7971 7.2931 7.2931 7.2941 7.2941 8.4144 8.4144 8.4446 8.4446 8.5844 8.5844 8.6375 8.6375 9.0241 9.0241 9.0354 9.0354 9.1132 9.1132 9.1356 9.1356 9.8276 9.8276 9.8398 9.8398 k = 0.0242 0.0420 0.1441 ( 6670 PWs) bands (ev): -2.5906 -2.5906 -2.5892 -2.5892 -0.9755 -0.9755 -0.9753 -0.9753 3.8698 3.8698 3.8707 3.8707 5.7411 5.7411 5.7442 5.7442 5.7917 5.7917 5.7952 5.7952 7.2959 7.2959 7.2965 7.2965 8.4779 8.4779 8.5033 8.5033 8.6049 8.6049 8.6445 8.6445 9.0347 9.0347 9.0411 9.0411 9.1248 9.1248 9.1396 9.1396 9.7778 9.7778 9.7855 9.7855 k = 0.0182 0.0315 0.1441 ( 6664 PWs) bands (ev): -2.5986 -2.5986 -2.5972 -2.5972 -0.9802 -0.9802 -0.9800 -0.9800 3.8623 3.8623 3.8633 3.8633 5.7551 5.7551 5.7574 5.7574 5.7924 5.7924 5.7948 5.7948 7.2975 7.2975 7.2978 7.2978 8.5317 8.5317 8.5496 8.5496 8.6238 8.6238 8.6487 8.6487 9.0438 9.0438 9.0469 9.0469 9.1347 9.1347 9.1425 9.1425 9.7353 9.7353 9.7392 9.7392 k = 0.0121 0.0210 0.1441 ( 6672 PWs) bands (ev): -2.6043 -2.6043 -2.6030 -2.6030 -0.9835 -0.9835 -0.9834 -0.9834 3.8569 3.8569 3.8579 3.8579 5.7638 5.7638 5.7654 5.7654 5.7945 5.7945 5.7961 5.7961 7.2983 7.2983 7.2984 7.2984 8.5724 8.5724 8.5807 8.5807 8.6415 8.6415 8.6522 8.6522 9.0501 9.0501 9.0516 9.0516 9.1422 9.1422 9.1452 9.1452 9.7020 9.7020 9.7036 9.7036 k = 0.0061 0.0105 0.1441 ( 6684 PWs) bands (ev): -2.6078 -2.6078 -2.6064 -2.6064 -0.9855 -0.9855 -0.9854 -0.9854 3.8537 3.8537 3.8547 3.8547 5.7677 5.7677 5.7692 5.7692 5.7968 5.7968 5.7983 5.7983 7.2986 7.2986 7.2987 7.2987 8.5960 8.5960 8.5977 8.5977 8.6547 8.6547 8.6567 8.6567 9.0534 9.0534 9.0547 9.0547 9.1466 9.1466 9.1478 9.1478 9.6803 9.6803 9.6812 9.6812 k = 0.0000 0.0000 0.1441 ( 6704 PWs) bands (ev): -2.6089 -2.6089 -2.6076 -2.6076 -0.9862 -0.9862 -0.9860 -0.9860 3.8526 3.8526 3.8536 3.8536 5.7688 5.7688 5.7703 5.7703 5.7978 5.7978 5.7993 5.7993 7.2987 7.2987 7.2988 7.2988 8.6025 8.6025 8.6035 8.6035 8.6589 8.6589 8.6600 8.6600 9.0544 9.0544 9.0557 9.0557 9.1479 9.1479 9.1491 9.1491 9.6726 9.6726 9.6736 9.6736 k = 0.5000 0.2887 0.1441 ( 6740 PWs) bands (ev): -1.5588 -1.5588 -1.5572 -1.5572 0.1635 0.1635 0.1635 0.1635 3.5834 3.5834 3.5845 3.5845 5.0207 5.0207 5.0213 5.0213 5.7599 5.7599 5.7610 5.7610 5.7948 5.7948 5.7962 5.7962 6.4201 6.4201 6.4202 6.4202 7.4889 7.4889 7.4898 7.4898 8.1703 8.1703 8.1704 8.1704 11.0752 11.0752 11.0754 11.0754 11.1228 11.1228 11.1239 11.1239 k = 0.5000 0.2887 0.1321 ( 6740 PWs) bands (ev): -1.5604 -1.5604 -1.5556 -1.5556 0.1587 0.1587 0.1683 0.1683 3.5608 3.5608 3.6085 3.6085 4.9885 4.9885 5.0508 5.0508 5.7398 5.7398 5.7761 5.7761 5.7849 5.7849 5.8132 5.8132 6.3931 6.3931 6.4487 6.4487 7.4501 7.4501 7.5275 7.5275 8.1266 8.1266 8.2154 8.2154 11.0304 11.0304 11.0562 11.0562 11.1172 11.1172 11.1917 11.1917 k = 0.5000 0.2887 0.1201 ( 6746 PWs) bands (ev): -1.5625 -1.5625 -1.5535 -1.5535 0.1539 0.1539 0.1730 0.1730 3.5392 3.5392 3.6342 3.6342 4.9538 4.9538 5.0777 5.0777 5.7197 5.7197 5.7659 5.7659 5.7997 5.7997 5.8346 5.8346 6.3678 6.3678 6.4783 6.4783 7.4101 7.4101 7.5639 7.5639 8.0848 8.0848 8.2611 8.2611 10.9819 10.9819 10.9930 10.9930 11.1542 11.1542 11.2614 11.2614 k = 0.5000 0.2887 0.1081 ( 6746 PWs) bands (ev): -1.5645 -1.5645 -1.5514 -1.5514 0.1493 0.1493 0.1776 0.1776 3.5195 3.5195 3.6608 3.6608 4.9174 4.9174 5.1016 5.1016 5.7012 5.7012 5.7541 5.7541 5.8150 5.8150 5.8588 5.8588 6.3444 6.3444 6.5089 6.5089 7.3699 7.3699 7.5981 7.5981 8.0457 8.0457 8.3065 8.3065 10.9294 10.9294 10.9352 10.9352 11.1870 11.1870 11.3314 11.3314 k = 0.5000 0.2887 0.0961 ( 6736 PWs) bands (ev): -1.5665 -1.5665 -1.5494 -1.5494 0.1449 0.1449 0.1819 0.1819 3.5016 3.5016 3.6878 3.6878 4.8801 4.8801 5.1225 5.1225 5.6847 5.6847 5.7433 5.7433 5.8287 5.8287 5.8841 5.8841 6.3233 6.3233 6.5400 6.5400 7.3298 7.3298 7.6296 7.6296 8.0098 8.0098 8.3510 8.3510 10.8744 10.8744 10.8832 10.8832 11.2159 11.2159 11.4007 11.4015 k = 0.5000 0.2887 0.0841 ( 6734 PWs) bands (ev): -1.5683 -1.5683 -1.5475 -1.5475 0.1408 0.1408 0.1858 0.1858 3.4856 3.4856 3.7148 3.7148 4.8428 4.8428 5.1404 5.1404 5.6705 5.6705 5.7337 5.7337 5.8412 5.8412 5.9090 5.9090 6.3046 6.3046 6.5712 6.5712 7.2905 7.2905 7.6577 7.6577 7.9779 7.9779 8.3936 8.3936 10.8230 10.8230 10.8333 10.8333 11.2410 11.2410 11.4212 11.4212 k = 0.5000 0.2887 0.0721 ( 6732 PWs) bands (ev): -1.5699 -1.5699 -1.5458 -1.5458 0.1371 0.1371 0.1894 0.1894 3.4717 3.4717 3.7410 3.7410 4.8065 4.8065 5.1556 5.1556 5.6585 5.6585 5.7251 5.7251 5.8526 5.8526 5.9323 5.9323 6.2886 6.2886 6.6019 6.6019 7.2526 7.2526 7.6818 7.6818 7.9507 7.9507 8.4334 8.4334 10.7767 10.7767 10.7860 10.7860 11.2626 11.2626 11.4112 11.4112 k = 0.5000 0.2887 0.0600 ( 6734 PWs) bands (ev): -1.5713 -1.5713 -1.5443 -1.5443 0.1339 0.1339 0.1925 0.1925 3.4599 3.4599 3.7658 3.7658 4.7725 4.7725 5.1682 5.1682 5.6486 5.6486 5.7178 5.7178 5.8626 5.8626 5.9531 5.9531 6.2754 6.2754 6.6317 6.6317 7.2167 7.2167 7.7013 7.7013 7.9286 7.9286 8.4694 8.4694 10.7362 10.7362 10.7430 10.7430 11.2809 11.2809 11.4027 11.4027 k = 0.5000 0.2887 0.0480 ( 6728 PWs) bands (ev): -1.5725 -1.5725 -1.5430 -1.5430 0.1312 0.1312 0.1952 0.1952 3.4502 3.4502 3.7882 3.7882 4.7420 4.7420 5.1782 5.1782 5.6407 5.6407 5.7117 5.7117 5.8711 5.8711 5.9706 5.9706 6.2650 6.2650 6.6594 6.6594 7.1838 7.1838 7.7158 7.7158 7.9120 7.9120 8.5007 8.5007 10.7013 10.7013 10.7062 10.7062 11.2961 11.2961 11.3957 11.3957 k = 0.5000 0.2887 0.0360 ( 6722 PWs) bands (ev): -1.5734 -1.5734 -1.5420 -1.5420 0.1290 0.1290 0.1973 0.1973 3.4426 3.4426 3.8072 3.8072 4.7163 4.7163 5.1859 5.1859 5.6347 5.6347 5.7069 5.7069 5.8780 5.8780 5.9843 5.9843 6.2573 6.2573 6.6839 6.6839 7.1553 7.1553 7.7255 7.7255 7.9008 7.9008 8.5263 8.5263 10.6718 10.6718 10.6779 10.6779 11.3080 11.3080 11.3904 11.3904 k = 0.5000 0.2887 0.0240 ( 6728 PWs) bands (ev): -1.5741 -1.5741 -1.5413 -1.5413 0.1274 0.1274 0.1988 0.1988 3.4372 3.4372 3.8218 3.8218 4.6968 4.6968 5.1913 5.1913 5.6306 5.6306 5.7035 5.7035 5.8831 5.8831 5.9942 5.9942 6.2522 6.2522 6.7035 6.7035 7.1328 7.1328 7.7310 7.7310 7.8942 7.8942 8.5452 8.5452 10.6491 10.6491 10.6580 10.6580 11.3167 11.3167 11.3866 11.3866 k = 0.5000 0.2887 0.0120 ( 6726 PWs) bands (ev): -1.5746 -1.5746 -1.5408 -1.5408 0.1264 0.1264 0.1997 0.1997 3.4339 3.4339 3.8309 3.8309 4.6846 4.6846 5.1945 5.1945 5.6281 5.6281 5.7014 5.7014 5.8863 5.8863 6.0000 6.0000 6.2493 6.2493 6.7164 6.7164 7.1181 7.1181 7.7336 7.7336 7.8910 7.8910 8.5569 8.5569 10.6350 10.6350 10.6461 10.6461 11.3220 11.3220 11.3844 11.3844 k = 0.5000 0.2887-0.0000 ( 6722 PWs) bands (ev): -1.5747 -1.5747 -1.5407 -1.5407 0.1261 0.1261 0.2000 0.2000 3.4328 3.4328 3.8341 3.8341 4.6804 4.6804 5.1956 5.1956 5.6273 5.6273 5.7007 5.7007 5.8873 5.8873 6.0020 6.0020 6.2483 6.2483 6.7209 6.7209 7.1130 7.1130 7.7344 7.7344 7.8901 7.8901 8.5609 8.5609 10.6302 10.6302 10.6421 10.6421 11.3238 11.3238 11.3837 11.3837 k = 0.3333 0.5774-0.0000 ( 6744 PWs) bands (ev): -1.4435 -1.4435 -1.4413 -1.4413 0.3675 0.3675 0.3876 0.3876 4.3625 4.3625 4.4349 4.4349 4.7047 4.7047 4.7319 4.7319 4.9442 4.9442 5.2439 5.2439 5.7691 5.7691 6.0011 6.0011 6.2267 6.2267 6.2891 6.2891 6.3062 6.3062 6.4507 6.4507 8.7672 8.7672 9.7536 9.7536 9.7991 9.7991 10.2525 10.2525 10.5903 10.5903 10.6031 10.6031 k = 0.3333 0.5774 0.0120 ( 6717 PWs) bands (ev): -1.4435 -1.4435 -1.4413 -1.4413 0.3675 0.3675 0.3876 0.3876 4.3624 4.3624 4.4349 4.4349 4.7049 4.7049 4.7320 4.7320 4.9447 4.9447 5.2419 5.2419 5.7723 5.7723 6.0009 6.0009 6.2264 6.2264 6.2893 6.2893 6.3064 6.3064 6.4482 6.4482 8.7720 8.7720 9.7546 9.7546 9.8003 9.8003 10.2380 10.2380 10.5869 10.5869 10.5990 10.5990 k = 0.3333 0.5774 0.0240 ( 6702 PWs) bands (ev): -1.4435 -1.4435 -1.4413 -1.4413 0.3675 0.3675 0.3876 0.3876 4.3622 4.3622 4.4348 4.4348 4.7052 4.7052 4.7321 4.7321 4.9464 4.9464 5.2363 5.2363 5.7819 5.7819 6.0004 6.0004 6.2255 6.2255 6.2896 6.2896 6.3066 6.3066 6.4406 6.4406 8.7864 8.7864 9.7574 9.7574 9.8037 9.8037 10.1976 10.1976 10.5768 10.5768 10.5872 10.5872 k = 0.3333 0.5774 0.0360 ( 6714 PWs) bands (ev): -1.4435 -1.4435 -1.4413 -1.4413 0.3675 0.3675 0.3876 0.3876 4.3619 4.3619 4.4348 4.4348 4.7056 4.7056 4.7323 4.7323 4.9492 4.9492 5.2274 5.2274 5.7972 5.7972 5.9997 5.9997 6.2239 6.2239 6.2902 6.2902 6.3070 6.3070 6.4283 6.4283 8.8101 8.8101 9.7618 9.7618 9.8093 9.8093 10.1374 10.1374 10.5608 10.5608 10.5688 10.5689 k = 0.3333 0.5774 0.0480 ( 6720 PWs) bands (ev): -1.4434 -1.4434 -1.4414 -1.4414 0.3675 0.3675 0.3876 0.3876 4.3615 4.3615 4.4347 4.4347 4.7063 4.7063 4.7325 4.7325 4.9529 4.9529 5.2160 5.2160 5.8176 5.8176 5.9987 5.9987 6.2217 6.2217 6.2910 6.2910 6.3072 6.3072 6.4120 6.4120 8.8427 8.8427 9.7677 9.7677 9.8168 9.8168 10.0640 10.0640 10.5402 10.5402 10.5457 10.5457 k = 0.3333 0.5774 0.0600 ( 6720 PWs) bands (ev): -1.4434 -1.4434 -1.4414 -1.4414 0.3675 0.3675 0.3876 0.3876 4.3610 4.3610 4.4346 4.4346 4.7070 4.7070 4.7328 4.7328 4.9576 4.9576 5.2029 5.2029 5.8421 5.8421 5.9975 5.9975 6.2188 6.2188 6.2919 6.2919 6.3070 6.3070 6.3929 6.3929 8.8836 8.8836 9.7742 9.7742 9.8259 9.8259 9.9829 9.9829 10.5166 10.5166 10.5195 10.5195 k = 0.3333 0.5774 0.0721 ( 6714 PWs) bands (ev): -1.4434 -1.4434 -1.4414 -1.4414 0.3675 0.3675 0.3876 0.3876 4.3605 4.3605 4.4345 4.4345 4.7078 4.7078 4.7331 4.7331 4.9631 4.9631 5.1889 5.1889 5.8700 5.8700 5.9963 5.9963 6.2147 6.2147 6.2929 6.2929 6.3055 6.3055 6.3724 6.3724 8.9324 8.9324 9.7793 9.7793 9.8362 9.8362 9.8990 9.8990 10.4918 10.4918 10.4921 10.4921 k = 0.3333 0.5774 0.0841 ( 6714 PWs) bands (ev): -1.4433 -1.4433 -1.4415 -1.4415 0.3675 0.3675 0.3876 0.3876 4.3600 4.3600 4.4344 4.4344 4.7086 4.7086 4.7333 4.7333 4.9692 4.9692 5.1748 5.1748 5.9003 5.9003 5.9951 5.9951 6.2091 6.2091 6.2938 6.2938 6.3013 6.3013 6.3536 6.3536 8.9882 8.9882 9.7689 9.7689 9.8284 9.8284 9.8471 9.8471 10.4651 10.4651 10.4675 10.4675 k = 0.3333 0.5774 0.0961 ( 6723 PWs) bands (ev): -1.4433 -1.4433 -1.4415 -1.4415 0.3675 0.3675 0.3876 0.3876 4.3595 4.3595 4.4343 4.4343 4.7093 4.7093 4.7336 4.7336 4.9754 4.9754 5.1613 5.1613 5.9319 5.9319 5.9940 5.9940 6.2007 6.2007 6.2925 6.2925 6.2947 6.2947 6.3402 6.3402 9.0505 9.0505 9.7014 9.7014 9.8137 9.8137 9.8578 9.8578 10.4402 10.4402 10.4452 10.4452 k = 0.3333 0.5774 0.1081 ( 6729 PWs) bands (ev): -1.4433 -1.4433 -1.4415 -1.4415 0.3675 0.3675 0.3876 0.3876 4.3591 4.3591 4.4343 4.4343 4.7100 4.7100 4.7338 4.7338 4.9815 4.9815 5.1493 5.1493 5.9637 5.9637 5.9930 5.9930 6.1885 6.1885 6.2807 6.2807 6.2955 6.2955 6.3333 6.3333 9.1185 9.1185 9.6146 9.6146 9.8177 9.8177 9.8676 9.8676 10.4188 10.4188 10.4261 10.4261 k = 0.3333 0.5774 0.1201 ( 6726 PWs) bands (ev): -1.4432 -1.4432 -1.4416 -1.4416 0.3675 0.3675 0.3876 0.3876 4.3588 4.3588 4.4342 4.4342 4.7104 4.7104 4.7340 4.7340 4.9867 4.9867 5.1397 5.1397 5.9923 5.9923 5.9936 5.9936 6.1726 6.1726 6.2703 6.2703 6.2960 6.2960 6.3304 6.3304 9.1913 9.1913 9.5267 9.5267 9.8228 9.8228 9.8756 9.8756 10.4023 10.4023 10.4115 10.4115 k = 0.3333 0.5774 0.1321 ( 6738 PWs) bands (ev): -1.4432 -1.4432 -1.4416 -1.4416 0.3675 0.3675 0.3876 0.3876 4.3586 4.3586 4.4342 4.4342 4.7107 4.7107 4.7341 4.7341 4.9903 4.9903 5.1334 5.1334 5.9918 5.9918 6.0173 6.0173 6.1566 6.1566 6.2640 6.2640 6.2964 6.2964 6.3293 6.3293 9.2676 9.2676 9.4411 9.4411 9.8264 9.8264 9.8808 9.8808 10.3918 10.3918 10.4023 10.4023 k = 0.3333 0.5774 0.1441 ( 6714 PWs) bands (ev): -1.4432 -1.4432 -1.4416 -1.4416 0.3675 0.3675 0.3876 0.3876 4.3586 4.3586 4.4342 4.4342 4.7108 4.7108 4.7341 4.7341 4.9915 4.9915 5.1312 5.1312 5.9917 5.9917 6.0272 6.0272 6.1492 6.1492 6.2620 6.2620 6.2965 6.2965 6.3289 6.3289 9.3287 9.3287 9.3769 9.3769 9.8277 9.8277 9.8826 9.8826 10.3882 10.3882 10.3992 10.3992 Writing output data file Zr2SbP.save init_run : 0.27s CPU 0.42s WALL ( 1 calls) electrons : 300.39s CPU 303.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 300.39s CPU 303.96s 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 : 0.06s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 307 calls) cegterg : 274.15s CPU 277.09s WALL ( 850 calls) Called by sum_band: Called by *egterg: h_psi : 165.94s CPU 168.25s WALL ( 15124 calls) s_psi : 11.86s CPU 11.82s WALL ( 15124 calls) g_psi : 0.61s CPU 0.54s WALL ( 13967 calls) cdiaghg : 82.40s CPU 83.45s WALL ( 14274 calls) cegterg:over : 11.83s CPU 11.71s WALL ( 13967 calls) cegterg:upda : 12.25s CPU 12.38s WALL ( 13967 calls) cegterg:last : 5.58s CPU 5.62s WALL ( 2164 calls) cdiaghg:chol : 4.63s CPU 4.78s WALL ( 14274 calls) cdiaghg:inve : 2.99s CPU 2.84s WALL ( 14274 calls) cdiaghg:para : 4.77s CPU 4.81s WALL ( 28548 calls) Called by h_psi: h_psi:vloc : 137.75s CPU 139.68s WALL ( 15124 calls) h_psi:vnl : 27.68s CPU 28.05s WALL ( 15124 calls) add_vuspsi : 14.38s CPU 14.73s WALL ( 15124 calls) General routines calbec : 13.25s CPU 13.28s WALL ( 15124 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 129.59s CPU 131.53s WALL ( 1161748 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.21s CPU 0.24s WALL ( 614 calls) Parallel routines fft_scatter : 38.98s CPU 39.99s WALL ( 1161771 calls) PWSCF : 5m17.66s CPU 5m37.55s WALL This run was terminated on: 21:13: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=