Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:49: 2 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: ./MgBr2.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 38 23 7 1888 893 143 Max 39 24 8 1897 908 149 Sum 1381 847 253 68041 32511 5263 bravais-lattice index = 14 lattice parameter (alat) = 7.1999 a.u. unit-cell volume = 531.0696 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.199856 celldm(2)= 1.000000 celldm(3)= 1.643045 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.643045 ) 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 0.608626 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 349 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0028653 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0028653 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0028653 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0028653 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0028653 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0028653 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0028653 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0028653 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0028653 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0028653 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0028653 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0028653 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0028653 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0028653 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0028653 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0028653 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0028653 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0028653 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0028653 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0028653 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0028653 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0028653 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0028653 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028653 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0028653 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0028653 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0028653 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0028653 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0028653 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0028653 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0028653 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0028653 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0028653 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0028653 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0028653 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0028653 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0028653 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0028653 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0028653 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0028653 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0028653 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0028653 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0028653 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0028653 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0028653 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0028653 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0028653 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028653 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028653 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0028653 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0028653 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0028653 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0028653 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0028653 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0028653 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0028653 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0028653 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0028653 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0028653 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0028653 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0028653 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0028653 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028653 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0028653 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0028653 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0028653 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0028653 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0028653 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0028653 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0028653 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0028653 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0028653 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0028653 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0028653 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0028653 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0028653 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028653 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028653 k( 80) = ( 0.3272727 0.5668530 -0.0000000), wk = 0.0028653 k( 81) = ( 0.3212121 0.5563557 -0.0000000), wk = 0.0028653 k( 82) = ( 0.3151515 0.5458584 -0.0000000), wk = 0.0028653 k( 83) = ( 0.3090909 0.5353612 -0.0000000), wk = 0.0028653 k( 84) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0028653 k( 85) = ( 0.2969697 0.5143666 -0.0000000), wk = 0.0028653 k( 86) = ( 0.2909091 0.5038693 -0.0000000), wk = 0.0028653 k( 87) = ( 0.2848485 0.4933720 -0.0000000), wk = 0.0028653 k( 88) = ( 0.2787879 0.4828748 -0.0000000), wk = 0.0028653 k( 89) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0028653 k( 90) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0028653 k( 91) = ( 0.2606061 0.4513829 -0.0000000), wk = 0.0028653 k( 92) = ( 0.2545455 0.4408857 -0.0000000), wk = 0.0028653 k( 93) = ( 0.2484849 0.4303884 -0.0000000), wk = 0.0028653 k( 94) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0028653 k( 95) = ( 0.2363636 0.4093938 -0.0000000), wk = 0.0028653 k( 96) = ( 0.2303030 0.3988965 -0.0000000), wk = 0.0028653 k( 97) = ( 0.2242424 0.3883993 -0.0000000), wk = 0.0028653 k( 98) = ( 0.2181818 0.3779020 -0.0000000), wk = 0.0028653 k( 99) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0028653 k( 100) = ( 0.2060606 0.3569074 -0.0000000), wk = 0.0028653 k( 101) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0028653 k( 102) = ( 0.1939394 0.3359129 -0.0000000), wk = 0.0028653 k( 103) = ( 0.1878788 0.3254156 -0.0000000), wk = 0.0028653 k( 104) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0028653 k( 105) = ( 0.1757576 0.3044211 -0.0000000), wk = 0.0028653 k( 106) = ( 0.1696970 0.2939238 -0.0000000), wk = 0.0028653 k( 107) = ( 0.1636364 0.2834265 -0.0000000), wk = 0.0028653 k( 108) = ( 0.1575758 0.2729292 -0.0000000), wk = 0.0028653 k( 109) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0028653 k( 110) = ( 0.1454545 0.2519347 -0.0000000), wk = 0.0028653 k( 111) = ( 0.1393939 0.2414374 -0.0000000), wk = 0.0028653 k( 112) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0028653 k( 113) = ( 0.1272727 0.2204428 -0.0000000), wk = 0.0028653 k( 114) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0028653 k( 115) = ( 0.1151515 0.1994483 -0.0000000), wk = 0.0028653 k( 116) = ( 0.1090909 0.1889510 -0.0000000), wk = 0.0028653 k( 117) = ( 0.1030303 0.1784537 -0.0000000), wk = 0.0028653 k( 118) = ( 0.0969697 0.1679564 -0.0000000), wk = 0.0028653 k( 119) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0028653 k( 120) = ( 0.0848485 0.1469619 -0.0000000), wk = 0.0028653 k( 121) = ( 0.0787879 0.1364646 -0.0000000), wk = 0.0028653 k( 122) = ( 0.0727273 0.1259673 -0.0000000), wk = 0.0028653 k( 123) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0028653 k( 124) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0028653 k( 125) = ( 0.0545455 0.0944755 -0.0000000), wk = 0.0028653 k( 126) = ( 0.0484849 0.0839782 -0.0000000), wk = 0.0028653 k( 127) = ( 0.0424242 0.0734809 -0.0000000), wk = 0.0028653 k( 128) = ( 0.0363636 0.0629837 -0.0000000), wk = 0.0028653 k( 129) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0028653 k( 130) = ( 0.0242424 0.0419891 -0.0000000), wk = 0.0028653 k( 131) = ( 0.0181818 0.0314918 -0.0000000), wk = 0.0028653 k( 132) = ( 0.0121212 0.0209946 -0.0000000), wk = 0.0028653 k( 133) = ( 0.0060606 0.0104973 -0.0000000), wk = 0.0028653 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 136) = ( 0.0000000 0.0000000 0.0117044), wk = 0.0028653 k( 137) = ( 0.0000000 0.0000000 0.0234087), wk = 0.0028653 k( 138) = ( 0.0000000 0.0000000 0.0351131), wk = 0.0028653 k( 139) = ( 0.0000000 0.0000000 0.0468174), wk = 0.0028653 k( 140) = ( 0.0000000 0.0000000 0.0585218), wk = 0.0028653 k( 141) = ( 0.0000000 0.0000000 0.0702261), wk = 0.0028653 k( 142) = ( 0.0000000 0.0000000 0.0819304), wk = 0.0028653 k( 143) = ( 0.0000000 0.0000000 0.0936348), wk = 0.0028653 k( 144) = ( 0.0000000 0.0000000 0.1053391), wk = 0.0028653 k( 145) = ( 0.0000000 0.0000000 0.1170435), wk = 0.0028653 k( 146) = ( 0.0000000 0.0000000 0.1287478), wk = 0.0028653 k( 147) = ( 0.0000000 0.0000000 0.1404522), wk = 0.0028653 k( 148) = ( 0.0000000 0.0000000 0.1521565), wk = 0.0028653 k( 149) = ( 0.0000000 0.0000000 0.1638609), wk = 0.0028653 k( 150) = ( 0.0000000 0.0000000 0.1755653), wk = 0.0028653 k( 151) = ( 0.0000000 0.0000000 0.1872696), wk = 0.0028653 k( 152) = ( 0.0000000 0.0000000 0.1989740), wk = 0.0028653 k( 153) = ( 0.0000000 0.0000000 0.2106783), wk = 0.0028653 k( 154) = ( 0.0000000 0.0000000 0.2223827), wk = 0.0028653 k( 155) = ( 0.0000000 0.0000000 0.2340870), wk = 0.0028653 k( 156) = ( 0.0000000 0.0000000 0.2457913), wk = 0.0028653 k( 157) = ( 0.0000000 0.0000000 0.2574957), wk = 0.0028653 k( 158) = ( 0.0000000 0.0000000 0.2692000), wk = 0.0028653 k( 159) = ( 0.0000000 0.0000000 0.2809044), wk = 0.0028653 k( 160) = ( 0.0000000 0.0000000 0.2926087), wk = 0.0028653 k( 161) = ( 0.0000000 0.0000000 0.3043131), wk = 0.0028653 k( 162) = ( 0.0000000 0.0000000 0.3043131), wk = 0.0028653 k( 163) = ( 0.0104167 0.0060141 0.3043131), wk = 0.0028653 k( 164) = ( 0.0208333 0.0120281 0.3043131), wk = 0.0028653 k( 165) = ( 0.0312500 0.0180422 0.3043131), wk = 0.0028653 k( 166) = ( 0.0416667 0.0240563 0.3043131), wk = 0.0028653 k( 167) = ( 0.0520833 0.0300703 0.3043131), wk = 0.0028653 k( 168) = ( 0.0625000 0.0360844 0.3043131), wk = 0.0028653 k( 169) = ( 0.0729167 0.0420985 0.3043131), wk = 0.0028653 k( 170) = ( 0.0833333 0.0481125 0.3043131), wk = 0.0028653 k( 171) = ( 0.0937500 0.0541266 0.3043131), wk = 0.0028653 k( 172) = ( 0.1041667 0.0601407 0.3043131), wk = 0.0028653 k( 173) = ( 0.1145833 0.0661547 0.3043131), wk = 0.0028653 k( 174) = ( 0.1250000 0.0721688 0.3043131), wk = 0.0028653 k( 175) = ( 0.1354167 0.0781829 0.3043131), wk = 0.0028653 k( 176) = ( 0.1458333 0.0841969 0.3043131), wk = 0.0028653 k( 177) = ( 0.1562500 0.0902110 0.3043131), wk = 0.0028653 k( 178) = ( 0.1666667 0.0962250 0.3043131), wk = 0.0028653 k( 179) = ( 0.1770833 0.1022391 0.3043131), wk = 0.0028653 k( 180) = ( 0.1875000 0.1082532 0.3043131), wk = 0.0028653 k( 181) = ( 0.1979167 0.1142672 0.3043131), wk = 0.0028653 k( 182) = ( 0.2083333 0.1202813 0.3043131), wk = 0.0028653 k( 183) = ( 0.2187500 0.1262954 0.3043131), wk = 0.0028653 k( 184) = ( 0.2291667 0.1323094 0.3043131), wk = 0.0028653 k( 185) = ( 0.2395833 0.1383235 0.3043131), wk = 0.0028653 k( 186) = ( 0.2500000 0.1443376 0.3043131), wk = 0.0028653 k( 187) = ( 0.2604167 0.1503516 0.3043131), wk = 0.0028653 k( 188) = ( 0.2708333 0.1563657 0.3043131), wk = 0.0028653 k( 189) = ( 0.2812500 0.1623798 0.3043131), wk = 0.0028653 k( 190) = ( 0.2916667 0.1683938 0.3043131), wk = 0.0028653 k( 191) = ( 0.3020833 0.1744079 0.3043131), wk = 0.0028653 k( 192) = ( 0.3125000 0.1804220 0.3043131), wk = 0.0028653 k( 193) = ( 0.3229167 0.1864360 0.3043131), wk = 0.0028653 k( 194) = ( 0.3333333 0.1924501 0.3043131), wk = 0.0028653 k( 195) = ( 0.3437500 0.1984642 0.3043131), wk = 0.0028653 k( 196) = ( 0.3541667 0.2044782 0.3043131), wk = 0.0028653 k( 197) = ( 0.3645833 0.2104923 0.3043131), wk = 0.0028653 k( 198) = ( 0.3750000 0.2165064 0.3043131), wk = 0.0028653 k( 199) = ( 0.3854167 0.2225204 0.3043131), wk = 0.0028653 k( 200) = ( 0.3958333 0.2285345 0.3043131), wk = 0.0028653 k( 201) = ( 0.4062500 0.2345485 0.3043131), wk = 0.0028653 k( 202) = ( 0.4166667 0.2405626 0.3043131), wk = 0.0028653 k( 203) = ( 0.4270833 0.2465767 0.3043131), wk = 0.0028653 k( 204) = ( 0.4375000 0.2525907 0.3043131), wk = 0.0028653 k( 205) = ( 0.4479167 0.2586048 0.3043131), wk = 0.0028653 k( 206) = ( 0.4583333 0.2646189 0.3043131), wk = 0.0028653 k( 207) = ( 0.4687500 0.2706329 0.3043131), wk = 0.0028653 k( 208) = ( 0.4791667 0.2766470 0.3043131), wk = 0.0028653 k( 209) = ( 0.4895833 0.2826611 0.3043131), wk = 0.0028653 k( 210) = ( 0.5000000 0.2886751 0.3043131), wk = 0.0028653 k( 211) = ( 0.5000000 0.2886751 0.3043131), wk = 0.0028653 k( 212) = ( 0.4940476 0.2989850 0.3043131), wk = 0.0028653 k( 213) = ( 0.4880952 0.3092948 0.3043131), wk = 0.0028653 k( 214) = ( 0.4821429 0.3196046 0.3043131), wk = 0.0028653 k( 215) = ( 0.4761905 0.3299144 0.3043131), wk = 0.0028653 k( 216) = ( 0.4702381 0.3402243 0.3043131), wk = 0.0028653 k( 217) = ( 0.4642857 0.3505341 0.3043131), wk = 0.0028653 k( 218) = ( 0.4583333 0.3608439 0.3043131), wk = 0.0028653 k( 219) = ( 0.4523810 0.3711537 0.3043131), wk = 0.0028653 k( 220) = ( 0.4464286 0.3814636 0.3043131), wk = 0.0028653 k( 221) = ( 0.4404762 0.3917734 0.3043131), wk = 0.0028653 k( 222) = ( 0.4345238 0.4020832 0.3043131), wk = 0.0028653 k( 223) = ( 0.4285714 0.4123930 0.3043131), wk = 0.0028653 k( 224) = ( 0.4226190 0.4227029 0.3043131), wk = 0.0028653 k( 225) = ( 0.4166667 0.4330127 0.3043131), wk = 0.0028653 k( 226) = ( 0.4107143 0.4433225 0.3043131), wk = 0.0028653 k( 227) = ( 0.4047619 0.4536324 0.3043131), wk = 0.0028653 k( 228) = ( 0.3988095 0.4639422 0.3043131), wk = 0.0028653 k( 229) = ( 0.3928571 0.4742520 0.3043131), wk = 0.0028653 k( 230) = ( 0.3869048 0.4845618 0.3043131), wk = 0.0028653 k( 231) = ( 0.3809524 0.4948717 0.3043131), wk = 0.0028653 k( 232) = ( 0.3750000 0.5051815 0.3043131), wk = 0.0028653 k( 233) = ( 0.3690476 0.5154913 0.3043131), wk = 0.0028653 k( 234) = ( 0.3630952 0.5258011 0.3043131), wk = 0.0028653 k( 235) = ( 0.3571429 0.5361110 0.3043131), wk = 0.0028653 k( 236) = ( 0.3511905 0.5464208 0.3043131), wk = 0.0028653 k( 237) = ( 0.3452381 0.5567306 0.3043131), wk = 0.0028653 k( 238) = ( 0.3392857 0.5670404 0.3043131), wk = 0.0028653 k( 239) = ( 0.3333333 0.5773503 0.3043131), wk = 0.0028653 k( 240) = ( 0.3333333 0.5773503 0.3043131), wk = 0.0028653 k( 241) = ( 0.3272727 0.5668530 0.3043131), wk = 0.0028653 k( 242) = ( 0.3212121 0.5563557 0.3043131), wk = 0.0028653 k( 243) = ( 0.3151515 0.5458584 0.3043131), wk = 0.0028653 k( 244) = ( 0.3090909 0.5353612 0.3043131), wk = 0.0028653 k( 245) = ( 0.3030303 0.5248639 0.3043131), wk = 0.0028653 k( 246) = ( 0.2969697 0.5143666 0.3043131), wk = 0.0028653 k( 247) = ( 0.2909091 0.5038693 0.3043131), wk = 0.0028653 k( 248) = ( 0.2848485 0.4933720 0.3043131), wk = 0.0028653 k( 249) = ( 0.2787879 0.4828748 0.3043131), wk = 0.0028653 k( 250) = ( 0.2727273 0.4723775 0.3043131), wk = 0.0028653 k( 251) = ( 0.2666667 0.4618802 0.3043131), wk = 0.0028653 k( 252) = ( 0.2606061 0.4513829 0.3043131), wk = 0.0028653 k( 253) = ( 0.2545455 0.4408857 0.3043131), wk = 0.0028653 k( 254) = ( 0.2484849 0.4303884 0.3043131), wk = 0.0028653 k( 255) = ( 0.2424242 0.4198911 0.3043131), wk = 0.0028653 k( 256) = ( 0.2363636 0.4093938 0.3043131), wk = 0.0028653 k( 257) = ( 0.2303030 0.3988965 0.3043131), wk = 0.0028653 k( 258) = ( 0.2242424 0.3883993 0.3043131), wk = 0.0028653 k( 259) = ( 0.2181818 0.3779020 0.3043131), wk = 0.0028653 k( 260) = ( 0.2121212 0.3674047 0.3043131), wk = 0.0028653 k( 261) = ( 0.2060606 0.3569074 0.3043131), wk = 0.0028653 k( 262) = ( 0.2000000 0.3464102 0.3043131), wk = 0.0028653 k( 263) = ( 0.1939394 0.3359129 0.3043131), wk = 0.0028653 k( 264) = ( 0.1878788 0.3254156 0.3043131), wk = 0.0028653 k( 265) = ( 0.1818182 0.3149183 0.3043131), wk = 0.0028653 k( 266) = ( 0.1757576 0.3044211 0.3043131), wk = 0.0028653 k( 267) = ( 0.1696970 0.2939238 0.3043131), wk = 0.0028653 k( 268) = ( 0.1636364 0.2834265 0.3043131), wk = 0.0028653 k( 269) = ( 0.1575758 0.2729292 0.3043131), wk = 0.0028653 k( 270) = ( 0.1515151 0.2624319 0.3043131), wk = 0.0028653 k( 271) = ( 0.1454545 0.2519347 0.3043131), wk = 0.0028653 k( 272) = ( 0.1393939 0.2414374 0.3043131), wk = 0.0028653 k( 273) = ( 0.1333333 0.2309401 0.3043131), wk = 0.0028653 k( 274) = ( 0.1272727 0.2204428 0.3043131), wk = 0.0028653 k( 275) = ( 0.1212121 0.2099456 0.3043131), wk = 0.0028653 k( 276) = ( 0.1151515 0.1994483 0.3043131), wk = 0.0028653 k( 277) = ( 0.1090909 0.1889510 0.3043131), wk = 0.0028653 k( 278) = ( 0.1030303 0.1784537 0.3043131), wk = 0.0028653 k( 279) = ( 0.0969697 0.1679564 0.3043131), wk = 0.0028653 k( 280) = ( 0.0909091 0.1574592 0.3043131), wk = 0.0028653 k( 281) = ( 0.0848485 0.1469619 0.3043131), wk = 0.0028653 k( 282) = ( 0.0787879 0.1364646 0.3043131), wk = 0.0028653 k( 283) = ( 0.0727273 0.1259673 0.3043131), wk = 0.0028653 k( 284) = ( 0.0666667 0.1154701 0.3043131), wk = 0.0028653 k( 285) = ( 0.0606061 0.1049728 0.3043131), wk = 0.0028653 k( 286) = ( 0.0545455 0.0944755 0.3043131), wk = 0.0028653 k( 287) = ( 0.0484849 0.0839782 0.3043131), wk = 0.0028653 k( 288) = ( 0.0424242 0.0734809 0.3043131), wk = 0.0028653 k( 289) = ( 0.0363636 0.0629837 0.3043131), wk = 0.0028653 k( 290) = ( 0.0303030 0.0524864 0.3043131), wk = 0.0028653 k( 291) = ( 0.0242424 0.0419891 0.3043131), wk = 0.0028653 k( 292) = ( 0.0181818 0.0314918 0.3043131), wk = 0.0028653 k( 293) = ( 0.0121212 0.0209946 0.3043131), wk = 0.0028653 k( 294) = ( 0.0060606 0.0104973 0.3043131), wk = 0.0028653 k( 295) = ( 0.0000000 0.0000000 0.3043131), wk = 0.0028653 k( 296) = ( 0.5000000 0.2886751 0.3043131), wk = 0.0028653 k( 297) = ( 0.5000000 0.2886751 0.2926087), wk = 0.0028653 k( 298) = ( 0.5000000 0.2886751 0.2809044), wk = 0.0028653 k( 299) = ( 0.5000000 0.2886751 0.2692000), wk = 0.0028653 k( 300) = ( 0.5000000 0.2886751 0.2574957), wk = 0.0028653 k( 301) = ( 0.5000000 0.2886751 0.2457913), wk = 0.0028653 k( 302) = ( 0.5000000 0.2886751 0.2340870), wk = 0.0028653 k( 303) = ( 0.5000000 0.2886751 0.2223827), wk = 0.0028653 k( 304) = ( 0.5000000 0.2886751 0.2106783), wk = 0.0028653 k( 305) = ( 0.5000000 0.2886751 0.1989740), wk = 0.0028653 k( 306) = ( 0.5000000 0.2886751 0.1872696), wk = 0.0028653 k( 307) = ( 0.5000000 0.2886751 0.1755653), wk = 0.0028653 k( 308) = ( 0.5000000 0.2886751 0.1638609), wk = 0.0028653 k( 309) = ( 0.5000000 0.2886751 0.1521565), wk = 0.0028653 k( 310) = ( 0.5000000 0.2886751 0.1404522), wk = 0.0028653 k( 311) = ( 0.5000000 0.2886751 0.1287478), wk = 0.0028653 k( 312) = ( 0.5000000 0.2886751 0.1170435), wk = 0.0028653 k( 313) = ( 0.5000000 0.2886751 0.1053391), wk = 0.0028653 k( 314) = ( 0.5000000 0.2886751 0.0936348), wk = 0.0028653 k( 315) = ( 0.5000000 0.2886751 0.0819304), wk = 0.0028653 k( 316) = ( 0.5000000 0.2886751 0.0702261), wk = 0.0028653 k( 317) = ( 0.5000000 0.2886751 0.0585218), wk = 0.0028653 k( 318) = ( 0.5000000 0.2886751 0.0468174), wk = 0.0028653 k( 319) = ( 0.5000000 0.2886751 0.0351131), wk = 0.0028653 k( 320) = ( 0.5000000 0.2886751 0.0234087), wk = 0.0028653 k( 321) = ( 0.5000000 0.2886751 0.0117044), wk = 0.0028653 k( 322) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028653 k( 323) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028653 k( 324) = ( 0.3333333 0.5773503 0.0117044), wk = 0.0028653 k( 325) = ( 0.3333333 0.5773503 0.0234087), wk = 0.0028653 k( 326) = ( 0.3333333 0.5773503 0.0351131), wk = 0.0028653 k( 327) = ( 0.3333333 0.5773503 0.0468174), wk = 0.0028653 k( 328) = ( 0.3333333 0.5773503 0.0585218), wk = 0.0028653 k( 329) = ( 0.3333333 0.5773503 0.0702261), wk = 0.0028653 k( 330) = ( 0.3333333 0.5773503 0.0819304), wk = 0.0028653 k( 331) = ( 0.3333333 0.5773503 0.0936348), wk = 0.0028653 k( 332) = ( 0.3333333 0.5773503 0.1053391), wk = 0.0028653 k( 333) = ( 0.3333333 0.5773503 0.1170435), wk = 0.0028653 k( 334) = ( 0.3333333 0.5773503 0.1287478), wk = 0.0028653 k( 335) = ( 0.3333333 0.5773503 0.1404522), wk = 0.0028653 k( 336) = ( 0.3333333 0.5773503 0.1521565), wk = 0.0028653 k( 337) = ( 0.3333333 0.5773503 0.1638609), wk = 0.0028653 k( 338) = ( 0.3333333 0.5773503 0.1755653), wk = 0.0028653 k( 339) = ( 0.3333333 0.5773503 0.1872696), wk = 0.0028653 k( 340) = ( 0.3333333 0.5773503 0.1989740), wk = 0.0028653 k( 341) = ( 0.3333333 0.5773503 0.2106783), wk = 0.0028653 k( 342) = ( 0.3333333 0.5773503 0.2223827), wk = 0.0028653 k( 343) = ( 0.3333333 0.5773503 0.2340870), wk = 0.0028653 k( 344) = ( 0.3333333 0.5773503 0.2457913), wk = 0.0028653 k( 345) = ( 0.3333333 0.5773503 0.2574957), wk = 0.0028653 k( 346) = ( 0.3333333 0.5773503 0.2692000), wk = 0.0028653 k( 347) = ( 0.3333333 0.5773503 0.2809044), wk = 0.0028653 k( 348) = ( 0.3333333 0.5773503 0.2926087), wk = 0.0028653 k( 349) = ( 0.3333333 0.5773503 0.3043131), wk = 0.0028653 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 2) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0028653 k( 3) = ( 0.0208333 -0.0000000 -0.0000000), wk = 0.0028653 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0028653 k( 5) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0028653 k( 6) = ( 0.0520833 -0.0000000 0.0000000), wk = 0.0028653 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0028653 k( 8) = ( 0.0729167 0.0000000 0.0000000), wk = 0.0028653 k( 9) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0028653 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0028653 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0028653 k( 12) = ( 0.1145833 -0.0000000 -0.0000000), wk = 0.0028653 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0028653 k( 14) = ( 0.1354167 0.0000000 -0.0000000), wk = 0.0028653 k( 15) = ( 0.1458333 0.0000000 -0.0000000), wk = 0.0028653 k( 16) = ( 0.1562500 -0.0000000 -0.0000000), wk = 0.0028653 k( 17) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0028653 k( 18) = ( 0.1770833 0.0000000 -0.0000000), wk = 0.0028653 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0028653 k( 20) = ( 0.1979167 0.0000000 -0.0000000), wk = 0.0028653 k( 21) = ( 0.2083333 -0.0000000 0.0000000), wk = 0.0028653 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0028653 k( 23) = ( 0.2291667 0.0000000 -0.0000000), wk = 0.0028653 k( 24) = ( 0.2395833 0.0000000 0.0000000), wk = 0.0028653 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0028653 k( 26) = ( 0.2604167 0.0000000 -0.0000000), wk = 0.0028653 k( 27) = ( 0.2708333 0.0000000 -0.0000000), wk = 0.0028653 k( 28) = ( 0.2812500 0.0000000 0.0000000), wk = 0.0028653 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0028653 k( 30) = ( 0.3020833 -0.0000000 0.0000000), wk = 0.0028653 k( 31) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0028653 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0028653 k( 33) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0028653 k( 34) = ( 0.3437500 0.0000000 0.0000000), wk = 0.0028653 k( 35) = ( 0.3541667 0.0000000 0.0000000), wk = 0.0028653 k( 36) = ( 0.3645833 -0.0000000 -0.0000000), wk = 0.0028653 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0028653 k( 38) = ( 0.3854167 0.0000000 -0.0000000), wk = 0.0028653 k( 39) = ( 0.3958333 -0.0000000 -0.0000000), wk = 0.0028653 k( 40) = ( 0.4062500 -0.0000000 0.0000000), wk = 0.0028653 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0028653 k( 42) = ( 0.4270833 0.0000000 0.0000000), wk = 0.0028653 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0028653 k( 44) = ( 0.4479167 0.0000000 -0.0000000), wk = 0.0028653 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0028653 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0028653 k( 47) = ( 0.4791667 -0.0000000 0.0000000), wk = 0.0028653 k( 48) = ( 0.4895833 -0.0000000 -0.0000000), wk = 0.0028653 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028653 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028653 k( 51) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0028653 k( 52) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0028653 k( 53) = ( 0.4821429 0.0357143 -0.0000000), wk = 0.0028653 k( 54) = ( 0.4761905 0.0476191 -0.0000000), wk = 0.0028653 k( 55) = ( 0.4702381 0.0595238 -0.0000000), wk = 0.0028653 k( 56) = ( 0.4642857 0.0714286 -0.0000000), wk = 0.0028653 k( 57) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0028653 k( 58) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0028653 k( 59) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0028653 k( 60) = ( 0.4404762 0.1190476 -0.0000000), wk = 0.0028653 k( 61) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0028653 k( 62) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0028653 k( 63) = ( 0.4226190 0.1547619 -0.0000000), wk = 0.0028653 k( 64) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0028653 k( 65) = ( 0.4107143 0.1785714 -0.0000000), wk = 0.0028653 k( 66) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0028653 k( 67) = ( 0.3988095 0.2023810 -0.0000000), wk = 0.0028653 k( 68) = ( 0.3928571 0.2142857 -0.0000000), wk = 0.0028653 k( 69) = ( 0.3869048 0.2261905 -0.0000000), wk = 0.0028653 k( 70) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0028653 k( 71) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0028653 k( 72) = ( 0.3690476 0.2619048 -0.0000000), wk = 0.0028653 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0028653 k( 74) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0028653 k( 75) = ( 0.3511905 0.2976190 -0.0000000), wk = 0.0028653 k( 76) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0028653 k( 77) = ( 0.3392857 0.3214286 -0.0000000), wk = 0.0028653 k( 78) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028653 k( 79) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028653 k( 80) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0028653 k( 81) = ( 0.3212121 0.3212121 0.0000000), wk = 0.0028653 k( 82) = ( 0.3151515 0.3151515 -0.0000000), wk = 0.0028653 k( 83) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0028653 k( 84) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0028653 k( 85) = ( 0.2969697 0.2969697 -0.0000000), wk = 0.0028653 k( 86) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0028653 k( 87) = ( 0.2848485 0.2848485 0.0000000), wk = 0.0028653 k( 88) = ( 0.2787879 0.2787879 -0.0000000), wk = 0.0028653 k( 89) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0028653 k( 90) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0028653 k( 91) = ( 0.2606061 0.2606061 -0.0000000), wk = 0.0028653 k( 92) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0028653 k( 93) = ( 0.2484849 0.2484849 -0.0000000), wk = 0.0028653 k( 94) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0028653 k( 95) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0028653 k( 96) = ( 0.2303030 0.2303030 0.0000000), wk = 0.0028653 k( 97) = ( 0.2242424 0.2242424 0.0000000), wk = 0.0028653 k( 98) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0028653 k( 99) = ( 0.2121212 0.2121212 -0.0000000), wk = 0.0028653 k( 100) = ( 0.2060606 0.2060606 0.0000000), wk = 0.0028653 k( 101) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0028653 k( 102) = ( 0.1939394 0.1939394 -0.0000000), wk = 0.0028653 k( 103) = ( 0.1878788 0.1878788 -0.0000000), wk = 0.0028653 k( 104) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0028653 k( 105) = ( 0.1757576 0.1757576 0.0000000), wk = 0.0028653 k( 106) = ( 0.1696970 0.1696970 -0.0000000), wk = 0.0028653 k( 107) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0028653 k( 108) = ( 0.1575758 0.1575758 -0.0000000), wk = 0.0028653 k( 109) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0028653 k( 110) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0028653 k( 111) = ( 0.1393939 0.1393939 -0.0000000), wk = 0.0028653 k( 112) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0028653 k( 113) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0028653 k( 114) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0028653 k( 115) = ( 0.1151515 0.1151515 0.0000000), wk = 0.0028653 k( 116) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0028653 k( 117) = ( 0.1030303 0.1030303 -0.0000000), wk = 0.0028653 k( 118) = ( 0.0969697 0.0969697 -0.0000000), wk = 0.0028653 k( 119) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0028653 k( 120) = ( 0.0848485 0.0848485 -0.0000000), wk = 0.0028653 k( 121) = ( 0.0787879 0.0787879 -0.0000000), wk = 0.0028653 k( 122) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0028653 k( 123) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0028653 k( 124) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0028653 k( 125) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0028653 k( 126) = ( 0.0484849 0.0484849 -0.0000000), wk = 0.0028653 k( 127) = ( 0.0424242 0.0424242 -0.0000000), wk = 0.0028653 k( 128) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0028653 k( 129) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0028653 k( 130) = ( 0.0242424 0.0242424 0.0000000), wk = 0.0028653 k( 131) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0028653 k( 132) = ( 0.0121212 0.0121212 0.0000000), wk = 0.0028653 k( 133) = ( 0.0060606 0.0060606 -0.0000000), wk = 0.0028653 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 136) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0028653 k( 137) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0028653 k( 138) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0028653 k( 139) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0028653 k( 140) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0028653 k( 141) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0028653 k( 142) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0028653 k( 143) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0028653 k( 144) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0028653 k( 145) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0028653 k( 146) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0028653 k( 147) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0028653 k( 148) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028653 k( 149) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0028653 k( 150) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0028653 k( 151) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0028653 k( 152) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0028653 k( 153) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0028653 k( 154) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0028653 k( 155) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0028653 k( 156) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0028653 k( 157) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0028653 k( 158) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0028653 k( 159) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0028653 k( 160) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0028653 k( 161) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028653 k( 162) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028653 k( 163) = ( 0.0104167 0.0000000 0.5000000), wk = 0.0028653 k( 164) = ( 0.0208333 -0.0000000 0.5000000), wk = 0.0028653 k( 165) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0028653 k( 166) = ( 0.0416667 0.0000000 0.5000000), wk = 0.0028653 k( 167) = ( 0.0520833 -0.0000000 0.5000000), wk = 0.0028653 k( 168) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0028653 k( 169) = ( 0.0729167 0.0000000 0.5000000), wk = 0.0028653 k( 170) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0028653 k( 171) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0028653 k( 172) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0028653 k( 173) = ( 0.1145833 -0.0000000 0.5000000), wk = 0.0028653 k( 174) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0028653 k( 175) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0028653 k( 176) = ( 0.1458333 0.0000000 0.5000000), wk = 0.0028653 k( 177) = ( 0.1562500 -0.0000000 0.5000000), wk = 0.0028653 k( 178) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0028653 k( 179) = ( 0.1770833 0.0000000 0.5000000), wk = 0.0028653 k( 180) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0028653 k( 181) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0028653 k( 182) = ( 0.2083333 -0.0000000 0.5000000), wk = 0.0028653 k( 183) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0028653 k( 184) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0028653 k( 185) = ( 0.2395833 0.0000000 0.5000000), wk = 0.0028653 k( 186) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0028653 k( 187) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0028653 k( 188) = ( 0.2708333 0.0000000 0.5000000), wk = 0.0028653 k( 189) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0028653 k( 190) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0028653 k( 191) = ( 0.3020833 -0.0000000 0.5000000), wk = 0.0028653 k( 192) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0028653 k( 193) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0028653 k( 194) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0028653 k( 195) = ( 0.3437500 0.0000000 0.5000000), wk = 0.0028653 k( 196) = ( 0.3541667 0.0000000 0.5000000), wk = 0.0028653 k( 197) = ( 0.3645833 -0.0000000 0.5000000), wk = 0.0028653 k( 198) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0028653 k( 199) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0028653 k( 200) = ( 0.3958333 -0.0000000 0.5000000), wk = 0.0028653 k( 201) = ( 0.4062500 -0.0000000 0.5000000), wk = 0.0028653 k( 202) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0028653 k( 203) = ( 0.4270833 0.0000000 0.5000000), wk = 0.0028653 k( 204) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0028653 k( 205) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0028653 k( 206) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0028653 k( 207) = ( 0.4687500 -0.0000000 0.5000000), wk = 0.0028653 k( 208) = ( 0.4791667 -0.0000000 0.5000000), wk = 0.0028653 k( 209) = ( 0.4895833 -0.0000000 0.5000000), wk = 0.0028653 k( 210) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028653 k( 211) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028653 k( 212) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0028653 k( 213) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0028653 k( 214) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0028653 k( 215) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0028653 k( 216) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0028653 k( 217) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0028653 k( 218) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0028653 k( 219) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0028653 k( 220) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0028653 k( 221) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0028653 k( 222) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0028653 k( 223) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0028653 k( 224) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0028653 k( 225) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028653 k( 226) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0028653 k( 227) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0028653 k( 228) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0028653 k( 229) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0028653 k( 230) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0028653 k( 231) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0028653 k( 232) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0028653 k( 233) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0028653 k( 234) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0028653 k( 235) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0028653 k( 236) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0028653 k( 237) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0028653 k( 238) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0028653 k( 239) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028653 k( 240) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028653 k( 241) = ( 0.3272727 0.3272727 0.5000000), wk = 0.0028653 k( 242) = ( 0.3212121 0.3212121 0.5000000), wk = 0.0028653 k( 243) = ( 0.3151515 0.3151515 0.5000000), wk = 0.0028653 k( 244) = ( 0.3090909 0.3090909 0.5000000), wk = 0.0028653 k( 245) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0028653 k( 246) = ( 0.2969697 0.2969697 0.5000000), wk = 0.0028653 k( 247) = ( 0.2909091 0.2909091 0.5000000), wk = 0.0028653 k( 248) = ( 0.2848485 0.2848485 0.5000000), wk = 0.0028653 k( 249) = ( 0.2787879 0.2787879 0.5000000), wk = 0.0028653 k( 250) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0028653 k( 251) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0028653 k( 252) = ( 0.2606061 0.2606061 0.5000000), wk = 0.0028653 k( 253) = ( 0.2545455 0.2545455 0.5000000), wk = 0.0028653 k( 254) = ( 0.2484849 0.2484849 0.5000000), wk = 0.0028653 k( 255) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0028653 k( 256) = ( 0.2363636 0.2363636 0.5000000), wk = 0.0028653 k( 257) = ( 0.2303030 0.2303030 0.5000000), wk = 0.0028653 k( 258) = ( 0.2242424 0.2242424 0.5000000), wk = 0.0028653 k( 259) = ( 0.2181818 0.2181818 0.5000000), wk = 0.0028653 k( 260) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0028653 k( 261) = ( 0.2060606 0.2060606 0.5000000), wk = 0.0028653 k( 262) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0028653 k( 263) = ( 0.1939394 0.1939394 0.5000000), wk = 0.0028653 k( 264) = ( 0.1878788 0.1878788 0.5000000), wk = 0.0028653 k( 265) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0028653 k( 266) = ( 0.1757576 0.1757576 0.5000000), wk = 0.0028653 k( 267) = ( 0.1696970 0.1696970 0.5000000), wk = 0.0028653 k( 268) = ( 0.1636364 0.1636364 0.5000000), wk = 0.0028653 k( 269) = ( 0.1575758 0.1575758 0.5000000), wk = 0.0028653 k( 270) = ( 0.1515151 0.1515151 0.5000000), wk = 0.0028653 k( 271) = ( 0.1454545 0.1454545 0.5000000), wk = 0.0028653 k( 272) = ( 0.1393939 0.1393939 0.5000000), wk = 0.0028653 k( 273) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0028653 k( 274) = ( 0.1272727 0.1272727 0.5000000), wk = 0.0028653 k( 275) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0028653 k( 276) = ( 0.1151515 0.1151515 0.5000000), wk = 0.0028653 k( 277) = ( 0.1090909 0.1090909 0.5000000), wk = 0.0028653 k( 278) = ( 0.1030303 0.1030303 0.5000000), wk = 0.0028653 k( 279) = ( 0.0969697 0.0969697 0.5000000), wk = 0.0028653 k( 280) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0028653 k( 281) = ( 0.0848485 0.0848485 0.5000000), wk = 0.0028653 k( 282) = ( 0.0787879 0.0787879 0.5000000), wk = 0.0028653 k( 283) = ( 0.0727273 0.0727273 0.5000000), wk = 0.0028653 k( 284) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0028653 k( 285) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0028653 k( 286) = ( 0.0545455 0.0545454 0.5000000), wk = 0.0028653 k( 287) = ( 0.0484849 0.0484849 0.5000000), wk = 0.0028653 k( 288) = ( 0.0424242 0.0424242 0.5000000), wk = 0.0028653 k( 289) = ( 0.0363636 0.0363636 0.5000000), wk = 0.0028653 k( 290) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0028653 k( 291) = ( 0.0242424 0.0242424 0.5000000), wk = 0.0028653 k( 292) = ( 0.0181818 0.0181818 0.5000000), wk = 0.0028653 k( 293) = ( 0.0121212 0.0121212 0.5000000), wk = 0.0028653 k( 294) = ( 0.0060606 0.0060606 0.5000000), wk = 0.0028653 k( 295) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028653 k( 296) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028653 k( 297) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0028653 k( 298) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0028653 k( 299) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0028653 k( 300) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0028653 k( 301) = ( 0.5000000 0.0000000 0.4038462), wk = 0.0028653 k( 302) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0028653 k( 303) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0028653 k( 304) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0028653 k( 305) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0028653 k( 306) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0028653 k( 307) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0028653 k( 308) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0028653 k( 309) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028653 k( 310) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0028653 k( 311) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0028653 k( 312) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0028653 k( 313) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0028653 k( 314) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0028653 k( 315) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0028653 k( 316) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0028653 k( 317) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0028653 k( 318) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0028653 k( 319) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0028653 k( 320) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0028653 k( 321) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0028653 k( 322) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028653 k( 323) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028653 k( 324) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0028653 k( 325) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0028653 k( 326) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0028653 k( 327) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0028653 k( 328) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0028653 k( 329) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0028653 k( 330) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0028653 k( 331) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0028653 k( 332) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0028653 k( 333) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0028653 k( 334) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0028653 k( 335) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0028653 k( 336) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028653 k( 337) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0028653 k( 338) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0028653 k( 339) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0028653 k( 340) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0028653 k( 341) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0028653 k( 342) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0028653 k( 343) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0028653 k( 344) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0028653 k( 345) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0028653 k( 346) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0028653 k( 347) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0028653 k( 348) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0028653 k( 349) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028653 Dense grid: 68041 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 32511 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 236, 32) NL pseudopotentials 0.08 Mb ( 118, 42) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1893) G-vector shells 0.01 Mb ( 918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 236, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 42, 2, 32) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./MgBr2.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.1 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.5 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 4.0 secs Computing kpt #: 13 total cpu time spent up to now is 4.3 secs Computing kpt #: 14 total cpu time spent up to now is 4.5 secs Computing kpt #: 15 total cpu time spent up to now is 4.8 secs Computing kpt #: 16 total cpu time spent up to now is 5.1 secs Computing kpt #: 17 total cpu time spent up to now is 5.4 secs Computing kpt #: 18 total cpu time spent up to now is 5.6 secs Computing kpt #: 19 total cpu time spent up to now is 5.8 secs Computing kpt #: 20 total cpu time spent up to now is 6.1 secs Computing kpt #: 21 total cpu time spent up to now is 6.3 secs Computing kpt #: 22 total cpu time spent up to now is 6.5 secs Computing kpt #: 23 total cpu time spent up to now is 6.7 secs Computing kpt #: 24 total cpu time spent up to now is 7.0 secs Computing kpt #: 25 total cpu time spent up to now is 7.2 secs Computing kpt #: 26 total cpu time spent up to now is 7.4 secs Computing kpt #: 27 total cpu time spent up to now is 7.6 secs Computing kpt #: 28 total cpu time spent up to now is 7.8 secs Computing kpt #: 29 total cpu time spent up to now is 8.0 secs Computing kpt #: 30 total cpu time spent up to now is 8.2 secs Computing kpt #: 31 total cpu time spent up to now is 8.4 secs Computing kpt #: 32 total cpu time spent up to now is 8.6 secs Computing kpt #: 33 total cpu time spent up to now is 8.9 secs Computing kpt #: 34 total cpu time spent up to now is 9.1 secs Computing kpt #: 35 total cpu time spent up to now is 9.4 secs Computing kpt #: 36 total cpu time spent up to now is 9.6 secs Computing kpt #: 37 total cpu time spent up to now is 9.9 secs Computing kpt #: 38 total cpu time spent up to now is 10.1 secs Computing kpt #: 39 total cpu time spent up to now is 10.3 secs Computing kpt #: 40 total cpu time spent up to now is 10.5 secs Computing kpt #: 41 total cpu time spent up to now is 10.7 secs Computing kpt #: 42 total cpu time spent up to now is 10.9 secs Computing kpt #: 43 total cpu time spent up to now is 11.1 secs Computing kpt #: 44 total cpu time spent up to now is 11.3 secs Computing kpt #: 45 total cpu time spent up to now is 11.5 secs Computing kpt #: 46 total cpu time spent up to now is 11.6 secs Computing kpt #: 47 total cpu time spent up to now is 11.8 secs Computing kpt #: 48 total cpu time spent up to now is 12.0 secs Computing kpt #: 49 total cpu time spent up to now is 12.2 secs Computing kpt #: 50 total cpu time spent up to now is 12.3 secs Computing kpt #: 51 total cpu time spent up to now is 12.5 secs Computing kpt #: 52 total cpu time spent up to now is 12.7 secs Computing kpt #: 53 total cpu time spent up to now is 12.9 secs Computing kpt #: 54 total cpu time spent up to now is 13.0 secs Computing kpt #: 55 total cpu time spent up to now is 13.2 secs Computing kpt #: 56 total cpu time spent up to now is 13.4 secs Computing kpt #: 57 total cpu time spent up to now is 13.6 secs Computing kpt #: 58 total cpu time spent up to now is 13.8 secs Computing kpt #: 59 total cpu time spent up to now is 13.9 secs Computing kpt #: 60 total cpu time spent up to now is 14.1 secs Computing kpt #: 61 total cpu time spent up to now is 14.3 secs Computing kpt #: 62 total cpu time spent up to now is 14.5 secs Computing kpt #: 63 total cpu time spent up to now is 14.7 secs Computing kpt #: 64 total cpu time spent up to now is 14.8 secs Computing kpt #: 65 total cpu time spent up to now is 15.0 secs Computing kpt #: 66 total cpu time spent up to now is 15.2 secs Computing kpt #: 67 total cpu time spent up to now is 15.4 secs Computing kpt #: 68 total cpu time spent up to now is 15.5 secs Computing kpt #: 69 total cpu time spent up to now is 15.7 secs Computing kpt #: 70 total cpu time spent up to now is 15.9 secs Computing kpt #: 71 total cpu time spent up to now is 16.1 secs Computing kpt #: 72 total cpu time spent up to now is 16.2 secs Computing kpt #: 73 total cpu time spent up to now is 16.4 secs Computing kpt #: 74 total cpu time spent up to now is 16.6 secs Computing kpt #: 75 total cpu time spent up to now is 16.8 secs Computing kpt #: 76 total cpu time spent up to now is 16.9 secs Computing kpt #: 77 total cpu time spent up to now is 17.1 secs Computing kpt #: 78 total cpu time spent up to now is 17.3 secs Computing kpt #: 79 total cpu time spent up to now is 17.4 secs Computing kpt #: 80 total cpu time spent up to now is 17.6 secs Computing kpt #: 81 total cpu time spent up to now is 17.8 secs Computing kpt #: 82 total cpu time spent up to now is 17.9 secs Computing kpt #: 83 total cpu time spent up to now is 18.1 secs Computing kpt #: 84 total cpu time spent up to now is 18.3 secs Computing kpt #: 85 total cpu time spent up to now is 18.4 secs Computing kpt #: 86 total cpu time spent up to now is 18.6 secs Computing kpt #: 87 total cpu time spent up to now is 18.8 secs Computing kpt #: 88 total cpu time spent up to now is 19.0 secs Computing kpt #: 89 total cpu time spent up to now is 19.2 secs Computing kpt #: 90 total cpu time spent up to now is 19.3 secs Computing kpt #: 91 total cpu time spent up to now is 19.5 secs Computing kpt #: 92 total cpu time spent up to now is 19.7 secs Computing kpt #: 93 total cpu time spent up to now is 19.9 secs Computing kpt #: 94 total cpu time spent up to now is 20.0 secs Computing kpt #: 95 total cpu time spent up to now is 20.2 secs Computing kpt #: 96 total cpu time spent up to now is 20.4 secs Computing kpt #: 97 total cpu time spent up to now is 20.6 secs Computing kpt #: 98 total cpu time spent up to now is 20.8 secs Computing kpt #: 99 total cpu time spent up to now is 21.0 secs Computing kpt #: 100 total cpu time spent up to now is 21.2 secs Computing kpt #: 101 total cpu time spent up to now is 21.4 secs Computing kpt #: 102 total cpu time spent up to now is 21.6 secs Computing kpt #: 103 total cpu time spent up to now is 21.9 secs Computing kpt #: 104 total cpu time spent up to now is 22.1 secs Computing kpt #: 105 total cpu time spent up to now is 22.4 secs Computing kpt #: 106 total cpu time spent up to now is 22.6 secs Computing kpt #: 107 total cpu time spent up to now is 22.9 secs Computing kpt #: 108 total cpu time spent up to now is 23.1 secs Computing kpt #: 109 total cpu time spent up to now is 23.3 secs Computing kpt #: 110 total cpu time spent up to now is 23.5 secs Computing kpt #: 111 total cpu time spent up to now is 23.7 secs Computing kpt #: 112 total cpu time spent up to now is 23.9 secs Computing kpt #: 113 total cpu time spent up to now is 24.1 secs Computing kpt #: 114 total cpu time spent up to now is 24.3 secs Computing kpt #: 115 total cpu time spent up to now is 24.5 secs Computing kpt #: 116 total cpu time spent up to now is 24.7 secs Computing kpt #: 117 total cpu time spent up to now is 24.9 secs Computing kpt #: 118 total cpu time spent up to now is 25.1 secs Computing kpt #: 119 total cpu time spent up to now is 25.3 secs Computing kpt #: 120 total cpu time spent up to now is 25.5 secs Computing kpt #: 121 total cpu time spent up to now is 25.7 secs Computing kpt #: 122 total cpu time spent up to now is 25.9 secs Computing kpt #: 123 total cpu time spent up to now is 26.1 secs Computing kpt #: 124 total cpu time spent up to now is 26.4 secs Computing kpt #: 125 total cpu time spent up to now is 26.6 secs Computing kpt #: 126 total cpu time spent up to now is 26.8 secs Computing kpt #: 127 total cpu time spent up to now is 27.0 secs Computing kpt #: 128 total cpu time spent up to now is 27.2 secs Computing kpt #: 129 total cpu time spent up to now is 27.4 secs Computing kpt #: 130 total cpu time spent up to now is 27.6 secs Computing kpt #: 131 total cpu time spent up to now is 27.8 secs Computing kpt #: 132 total cpu time spent up to now is 28.0 secs Computing kpt #: 133 total cpu time spent up to now is 28.1 secs Computing kpt #: 134 total cpu time spent up to now is 28.4 secs Computing kpt #: 135 total cpu time spent up to now is 28.6 secs Computing kpt #: 136 total cpu time spent up to now is 28.8 secs Computing kpt #: 137 total cpu time spent up to now is 29.1 secs Computing kpt #: 138 total cpu time spent up to now is 29.3 secs Computing kpt #: 139 total cpu time spent up to now is 29.5 secs Computing kpt #: 140 total cpu time spent up to now is 29.8 secs Computing kpt #: 141 total cpu time spent up to now is 30.0 secs Computing kpt #: 142 total cpu time spent up to now is 30.2 secs Computing kpt #: 143 total cpu time spent up to now is 30.5 secs Computing kpt #: 144 total cpu time spent up to now is 30.7 secs Computing kpt #: 145 total cpu time spent up to now is 30.9 secs Computing kpt #: 146 total cpu time spent up to now is 31.2 secs Computing kpt #: 147 total cpu time spent up to now is 31.4 secs Computing kpt #: 148 total cpu time spent up to now is 31.6 secs Computing kpt #: 149 total cpu time spent up to now is 31.9 secs Computing kpt #: 150 total cpu time spent up to now is 32.1 secs Computing kpt #: 151 total cpu time spent up to now is 32.4 secs Computing kpt #: 152 total cpu time spent up to now is 32.6 secs Computing kpt #: 153 total cpu time spent up to now is 32.8 secs Computing kpt #: 154 total cpu time spent up to now is 33.1 secs Computing kpt #: 155 total cpu time spent up to now is 33.3 secs Computing kpt #: 156 total cpu time spent up to now is 33.5 secs Computing kpt #: 157 total cpu time spent up to now is 33.8 secs Computing kpt #: 158 total cpu time spent up to now is 34.0 secs Computing kpt #: 159 total cpu time spent up to now is 34.3 secs Computing kpt #: 160 total cpu time spent up to now is 34.5 secs Computing kpt #: 161 total cpu time spent up to now is 34.7 secs Computing kpt #: 162 total cpu time spent up to now is 35.0 secs Computing kpt #: 163 total cpu time spent up to now is 35.2 secs Computing kpt #: 164 total cpu time spent up to now is 35.4 secs Computing kpt #: 165 total cpu time spent up to now is 35.6 secs Computing kpt #: 166 total cpu time spent up to now is 35.8 secs Computing kpt #: 167 total cpu time spent up to now is 36.0 secs Computing kpt #: 168 total cpu time spent up to now is 36.3 secs Computing kpt #: 169 total cpu time spent up to now is 36.5 secs Computing kpt #: 170 total cpu time spent up to now is 36.8 secs Computing kpt #: 171 total cpu time spent up to now is 37.0 secs Computing kpt #: 172 total cpu time spent up to now is 37.4 secs Computing kpt #: 173 total cpu time spent up to now is 37.6 secs Computing kpt #: 174 total cpu time spent up to now is 37.8 secs Computing kpt #: 175 total cpu time spent up to now is 38.1 secs Computing kpt #: 176 total cpu time spent up to now is 38.3 secs Computing kpt #: 177 total cpu time spent up to now is 38.5 secs Computing kpt #: 178 total cpu time spent up to now is 38.7 secs Computing kpt #: 179 total cpu time spent up to now is 38.9 secs Computing kpt #: 180 total cpu time spent up to now is 39.1 secs Computing kpt #: 181 total cpu time spent up to now is 39.3 secs Computing kpt #: 182 total cpu time spent up to now is 39.5 secs Computing kpt #: 183 total cpu time spent up to now is 39.7 secs Computing kpt #: 184 total cpu time spent up to now is 39.9 secs Computing kpt #: 185 total cpu time spent up to now is 40.1 secs Computing kpt #: 186 total cpu time spent up to now is 40.3 secs Computing kpt #: 187 total cpu time spent up to now is 40.5 secs Computing kpt #: 188 total cpu time spent up to now is 40.6 secs Computing kpt #: 189 total cpu time spent up to now is 40.8 secs Computing kpt #: 190 total cpu time spent up to now is 41.0 secs Computing kpt #: 191 total cpu time spent up to now is 41.2 secs Computing kpt #: 192 total cpu time spent up to now is 41.3 secs Computing kpt #: 193 total cpu time spent up to now is 41.5 secs Computing kpt #: 194 total cpu time spent up to now is 41.7 secs Computing kpt #: 195 total cpu time spent up to now is 41.8 secs Computing kpt #: 196 total cpu time spent up to now is 42.0 secs Computing kpt #: 197 total cpu time spent up to now is 42.2 secs Computing kpt #: 198 total cpu time spent up to now is 42.4 secs Computing kpt #: 199 total cpu time spent up to now is 42.5 secs Computing kpt #: 200 total cpu time spent up to now is 42.7 secs Computing kpt #: 201 total cpu time spent up to now is 42.9 secs Computing kpt #: 202 total cpu time spent up to now is 43.0 secs Computing kpt #: 203 total cpu time spent up to now is 43.2 secs Computing kpt #: 204 total cpu time spent up to now is 43.3 secs Computing kpt #: 205 total cpu time spent up to now is 43.5 secs Computing kpt #: 206 total cpu time spent up to now is 43.7 secs Computing kpt #: 207 total cpu time spent up to now is 43.8 secs Computing kpt #: 208 total cpu time spent up to now is 44.0 secs Computing kpt #: 209 total cpu time spent up to now is 44.2 secs Computing kpt #: 210 total cpu time spent up to now is 44.3 secs Computing kpt #: 211 total cpu time spent up to now is 44.5 secs Computing kpt #: 212 total cpu time spent up to now is 44.6 secs Computing kpt #: 213 total cpu time spent up to now is 44.8 secs Computing kpt #: 214 total cpu time spent up to now is 45.0 secs Computing kpt #: 215 total cpu time spent up to now is 45.1 secs Computing kpt #: 216 total cpu time spent up to now is 45.3 secs Computing kpt #: 217 total cpu time spent up to now is 45.5 secs Computing kpt #: 218 total cpu time spent up to now is 45.6 secs Computing kpt #: 219 total cpu time spent up to now is 45.8 secs Computing kpt #: 220 total cpu time spent up to now is 45.9 secs Computing kpt #: 221 total cpu time spent up to now is 46.1 secs Computing kpt #: 222 total cpu time spent up to now is 46.2 secs Computing kpt #: 223 total cpu time spent up to now is 46.4 secs Computing kpt #: 224 total cpu time spent up to now is 46.5 secs Computing kpt #: 225 total cpu time spent up to now is 46.7 secs Computing kpt #: 226 total cpu time spent up to now is 46.9 secs Computing kpt #: 227 total cpu time spent up to now is 47.0 secs Computing kpt #: 228 total cpu time spent up to now is 47.2 secs Computing kpt #: 229 total cpu time spent up to now is 47.3 secs Computing kpt #: 230 total cpu time spent up to now is 47.5 secs Computing kpt #: 231 total cpu time spent up to now is 47.7 secs Computing kpt #: 232 total cpu time spent up to now is 47.9 secs Computing kpt #: 233 total cpu time spent up to now is 48.1 secs Computing kpt #: 234 total cpu time spent up to now is 48.4 secs Computing kpt #: 235 total cpu time spent up to now is 48.6 secs Computing kpt #: 236 total cpu time spent up to now is 48.8 secs Computing kpt #: 237 total cpu time spent up to now is 49.0 secs Computing kpt #: 238 total cpu time spent up to now is 49.2 secs Computing kpt #: 239 total cpu time spent up to now is 49.3 secs Computing kpt #: 240 total cpu time spent up to now is 49.5 secs Computing kpt #: 241 total cpu time spent up to now is 49.7 secs Computing kpt #: 242 total cpu time spent up to now is 49.9 secs Computing kpt #: 243 total cpu time spent up to now is 50.1 secs Computing kpt #: 244 total cpu time spent up to now is 50.3 secs Computing kpt #: 245 total cpu time spent up to now is 50.5 secs Computing kpt #: 246 total cpu time spent up to now is 50.7 secs Computing kpt #: 247 total cpu time spent up to now is 50.9 secs Computing kpt #: 248 total cpu time spent up to now is 51.1 secs Computing kpt #: 249 total cpu time spent up to now is 51.2 secs Computing kpt #: 250 total cpu time spent up to now is 51.4 secs Computing kpt #: 251 total cpu time spent up to now is 51.6 secs Computing kpt #: 252 total cpu time spent up to now is 51.8 secs Computing kpt #: 253 total cpu time spent up to now is 52.0 secs Computing kpt #: 254 total cpu time spent up to now is 52.3 secs Computing kpt #: 255 total cpu time spent up to now is 52.5 secs Computing kpt #: 256 total cpu time spent up to now is 52.7 secs Computing kpt #: 257 total cpu time spent up to now is 52.9 secs Computing kpt #: 258 total cpu time spent up to now is 53.1 secs Computing kpt #: 259 total cpu time spent up to now is 53.3 secs Computing kpt #: 260 total cpu time spent up to now is 53.5 secs Computing kpt #: 261 total cpu time spent up to now is 53.7 secs Computing kpt #: 262 total cpu time spent up to now is 53.9 secs Computing kpt #: 263 total cpu time spent up to now is 54.1 secs Computing kpt #: 264 total cpu time spent up to now is 54.3 secs Computing kpt #: 265 total cpu time spent up to now is 54.5 secs Computing kpt #: 266 total cpu time spent up to now is 54.6 secs Computing kpt #: 267 total cpu time spent up to now is 54.8 secs Computing kpt #: 268 total cpu time spent up to now is 55.0 secs Computing kpt #: 269 total cpu time spent up to now is 55.2 secs Computing kpt #: 270 total cpu time spent up to now is 55.3 secs Computing kpt #: 271 total cpu time spent up to now is 55.5 secs Computing kpt #: 272 total cpu time spent up to now is 55.7 secs Computing kpt #: 273 total cpu time spent up to now is 55.8 secs Computing kpt #: 274 total cpu time spent up to now is 56.0 secs Computing kpt #: 275 total cpu time spent up to now is 56.2 secs Computing kpt #: 276 total cpu time spent up to now is 56.3 secs Computing kpt #: 277 total cpu time spent up to now is 56.5 secs Computing kpt #: 278 total cpu time spent up to now is 56.7 secs Computing kpt #: 279 total cpu time spent up to now is 56.9 secs Computing kpt #: 280 total cpu time spent up to now is 57.1 secs Computing kpt #: 281 total cpu time spent up to now is 57.2 secs Computing kpt #: 282 total cpu time spent up to now is 57.4 secs Computing kpt #: 283 total cpu time spent up to now is 57.6 secs Computing kpt #: 284 total cpu time spent up to now is 57.8 secs Computing kpt #: 285 total cpu time spent up to now is 58.0 secs Computing kpt #: 286 total cpu time spent up to now is 58.2 secs Computing kpt #: 287 total cpu time spent up to now is 58.5 secs Computing kpt #: 288 total cpu time spent up to now is 58.6 secs Computing kpt #: 289 total cpu time spent up to now is 58.8 secs Computing kpt #: 290 total cpu time spent up to now is 59.0 secs Computing kpt #: 291 total cpu time spent up to now is 59.2 secs Computing kpt #: 292 total cpu time spent up to now is 59.4 secs Computing kpt #: 293 total cpu time spent up to now is 59.6 secs Computing kpt #: 294 total cpu time spent up to now is 59.9 secs Computing kpt #: 295 total cpu time spent up to now is 60.1 secs Computing kpt #: 296 total cpu time spent up to now is 60.2 secs Computing kpt #: 297 total cpu time spent up to now is 60.4 secs Computing kpt #: 298 total cpu time spent up to now is 60.6 secs Computing kpt #: 299 total cpu time spent up to now is 60.7 secs Computing kpt #: 300 total cpu time spent up to now is 60.9 secs Computing kpt #: 301 total cpu time spent up to now is 61.0 secs Computing kpt #: 302 total cpu time spent up to now is 61.2 secs Computing kpt #: 303 total cpu time spent up to now is 61.4 secs Computing kpt #: 304 total cpu time spent up to now is 61.6 secs Computing kpt #: 305 total cpu time spent up to now is 61.7 secs Computing kpt #: 306 total cpu time spent up to now is 61.9 secs Computing kpt #: 307 total cpu time spent up to now is 62.1 secs Computing kpt #: 308 total cpu time spent up to now is 62.3 secs Computing kpt #: 309 total cpu time spent up to now is 62.4 secs Computing kpt #: 310 total cpu time spent up to now is 62.6 secs Computing kpt #: 311 total cpu time spent up to now is 62.8 secs Computing kpt #: 312 total cpu time spent up to now is 63.0 secs Computing kpt #: 313 total cpu time spent up to now is 63.2 secs Computing kpt #: 314 total cpu time spent up to now is 63.5 secs Computing kpt #: 315 total cpu time spent up to now is 63.7 secs Computing kpt #: 316 total cpu time spent up to now is 63.9 secs Computing kpt #: 317 total cpu time spent up to now is 64.1 secs Computing kpt #: 318 total cpu time spent up to now is 66.9 secs Computing kpt #: 319 total cpu time spent up to now is 67.1 secs Computing kpt #: 320 total cpu time spent up to now is 67.3 secs Computing kpt #: 321 total cpu time spent up to now is 67.4 secs Computing kpt #: 322 total cpu time spent up to now is 67.6 secs Computing kpt #: 323 total cpu time spent up to now is 67.8 secs Computing kpt #: 324 total cpu time spent up to now is 67.9 secs Computing kpt #: 325 total cpu time spent up to now is 68.1 secs Computing kpt #: 326 total cpu time spent up to now is 68.3 secs Computing kpt #: 327 total cpu time spent up to now is 68.5 secs Computing kpt #: 328 total cpu time spent up to now is 68.6 secs Computing kpt #: 329 total cpu time spent up to now is 68.8 secs Computing kpt #: 330 total cpu time spent up to now is 69.0 secs Computing kpt #: 331 total cpu time spent up to now is 69.2 secs Computing kpt #: 332 total cpu time spent up to now is 69.3 secs Computing kpt #: 333 total cpu time spent up to now is 69.5 secs Computing kpt #: 334 total cpu time spent up to now is 69.7 secs Computing kpt #: 335 total cpu time spent up to now is 69.9 secs Computing kpt #: 336 total cpu time spent up to now is 70.0 secs Computing kpt #: 337 total cpu time spent up to now is 70.2 secs Computing kpt #: 338 total cpu time spent up to now is 70.4 secs Computing kpt #: 339 total cpu time spent up to now is 70.6 secs Computing kpt #: 340 total cpu time spent up to now is 70.7 secs Computing kpt #: 341 total cpu time spent up to now is 70.9 secs Computing kpt #: 342 total cpu time spent up to now is 71.1 secs Computing kpt #: 343 total cpu time spent up to now is 71.2 secs Computing kpt #: 344 total cpu time spent up to now is 71.4 secs Computing kpt #: 345 total cpu time spent up to now is 71.6 secs Computing kpt #: 346 total cpu time spent up to now is 71.8 secs Computing kpt #: 347 total cpu time spent up to now is 72.0 secs Computing kpt #: 348 total cpu time spent up to now is 72.1 secs Computing kpt #: 349 total cpu time spent up to now is 72.3 secs ethr = 4.17E-08, avg # of iterations = 20.8 total cpu time spent up to now is 72.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4019 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2724 -38.2724 -11.0234 -11.0234 -10.3826 -10.3826 -0.7420 -0.7420 2.1786 2.1786 2.3769 2.3769 2.5218 2.5218 2.9182 2.9182 2.9529 2.9529 7.0644 7.0644 8.8147 8.8147 11.8157 11.8157 11.8448 11.8448 k = 0.0104 0.0060-0.0000 ( 4027 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2724 -38.2724 -11.0229 -11.0229 -10.3823 -10.3823 -0.7411 -0.7411 2.1761 2.1761 2.3740 2.3740 2.5202 2.5202 2.9153 2.9153 2.9518 2.9518 7.0700 7.0700 8.8197 8.8197 11.8074 11.8074 11.8405 11.8405 k = 0.0208 0.0120-0.0000 ( 4027 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2724 -38.2724 -11.0213 -11.0213 -10.3815 -10.3815 -0.7384 -0.7384 2.1688 2.1688 2.3656 2.3656 2.5155 2.5155 2.9063 2.9063 2.9492 2.9492 7.0866 7.0866 8.8347 8.8347 11.7730 11.7730 11.8408 11.8408 k = 0.0312 0.0180-0.0000 ( 4027 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2724 -38.2724 -11.0185 -11.0185 -10.3801 -10.3801 -0.7340 -0.7340 2.1563 2.1563 2.3513 2.3513 2.5080 2.5080 2.8910 2.8910 2.9459 2.9459 7.1140 7.1140 8.8594 8.8594 11.7163 11.7163 11.8487 11.8487 k = 0.0417 0.0241-0.0000 ( 4029 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -11.0148 -11.0148 -10.3783 -10.3783 -0.7279 -0.7279 2.1384 2.1384 2.3314 2.3314 2.4979 2.4979 2.8697 2.8697 2.9421 2.9421 7.1516 7.1516 8.8935 8.8935 11.6463 11.6463 11.8611 11.8611 k = 0.0521 0.0301-0.0000 ( 4031 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -11.0099 -11.0099 -10.3759 -10.3759 -0.7200 -0.7200 2.1147 2.1147 2.3061 2.3061 2.4852 2.4852 2.8434 2.8434 2.9379 2.9379 7.1987 7.1987 8.9366 8.9366 11.5681 11.5681 11.8773 11.8773 k = 0.0625 0.0361-0.0000 ( 4035 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -11.0040 -11.0040 -10.3730 -10.3730 -0.7104 -0.7104 2.0846 2.0846 2.2759 2.2759 2.4700 2.4700 2.8137 2.8137 2.9331 2.9331 7.2545 7.2545 8.9881 8.9881 11.4848 11.4848 11.8965 11.8965 k = 0.0729 0.0421-0.0000 ( 4045 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2725 -38.2725 -10.9971 -10.9971 -10.3696 -10.3696 -0.6992 -0.6992 2.0475 2.0475 2.2417 2.2417 2.4517 2.4517 2.7819 2.7819 2.9277 2.9277 7.3181 7.3181 9.0471 9.0471 11.3984 11.3984 11.9185 11.9185 k = 0.0833 0.0481-0.0000 ( 4047 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2725 -38.2725 -10.9891 -10.9891 -10.3657 -10.3657 -0.6862 -0.6862 2.0030 2.0030 2.2042 2.2042 2.4301 2.4301 2.7497 2.7497 2.9215 2.9215 7.3886 7.3886 9.1129 9.1129 11.3105 11.3105 11.9426 11.9426 k = 0.0938 0.0541-0.0000 ( 4053 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2725 -38.2725 -10.9802 -10.9802 -10.3614 -10.3614 -0.6717 -0.6717 1.9510 1.9510 2.1639 2.1639 2.4049 2.4049 2.7183 2.7183 2.9145 2.9145 7.4649 7.4649 9.1843 9.1843 11.2225 11.2225 11.9685 11.9685 k = 0.1042 0.0601-0.0000 ( 4057 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2750 -38.2750 -38.2725 -38.2725 -10.9702 -10.9702 -10.3567 -10.3567 -0.6556 -0.6556 1.8917 1.8917 2.1209 2.1209 2.3762 2.3762 2.6888 2.6888 2.9067 2.9067 7.5461 7.5461 9.2601 9.2601 11.1356 11.1356 11.9952 11.9952 k = 0.1146 0.0662-0.0000 ( 4057 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2750 -38.2750 -38.2725 -38.2725 -10.9594 -10.9594 -10.3515 -10.3515 -0.6379 -0.6379 1.8257 1.8257 2.0750 2.0750 2.3444 2.3444 2.6618 2.6618 2.8980 2.8980 7.6312 7.6312 9.3387 9.3387 11.0512 11.0512 12.0223 12.0223 k = 0.1250 0.0722-0.0000 ( 4051 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2751 -38.2751 -38.2725 -38.2725 -10.9475 -10.9475 -10.3459 -10.3459 -0.6187 -0.6187 1.7540 1.7540 2.0259 2.0259 2.3103 2.3103 2.6372 2.6372 2.8885 2.8885 7.7191 7.7191 9.4181 9.4181 10.9709 10.9709 12.0488 12.0488 k = 0.1354 0.0782-0.0000 ( 4059 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2751 -38.2751 -38.2726 -38.2726 -10.9349 -10.9349 -10.3400 -10.3400 -0.5982 -0.5982 1.6774 1.6774 1.9733 1.9733 2.2749 2.2749 2.6149 2.6149 2.8781 2.8781 7.8091 7.8091 9.4959 9.4959 10.8966 10.8966 12.0739 12.0739 k = 0.1458 0.0842-0.0000 ( 4063 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2752 -38.2752 -38.2726 -38.2726 -10.9213 -10.9213 -10.3338 -10.3338 -0.5763 -0.5763 1.5969 1.5969 1.9174 1.9174 2.2391 2.2391 2.5943 2.5943 2.8669 2.8669 7.9000 7.9000 9.5690 9.5690 10.8307 10.8307 12.0892 12.0892 k = 0.1562 0.0902-0.0000 ( 4061 PWs) bands (ev): -71.6215 -71.6215 -38.5624 -38.5624 -38.2752 -38.2752 -38.2726 -38.2726 -10.9069 -10.9069 -10.3273 -10.3273 -0.5532 -0.5532 1.5132 1.5132 1.8581 1.8581 2.2034 2.2034 2.5750 2.5750 2.8548 2.8548 7.9910 7.9910 9.6335 9.6335 10.7761 10.7761 11.9983 11.9983 k = 0.1667 0.0962-0.0000 ( 4057 PWs) bands (ev): -71.6215 -71.6215 -38.5624 -38.5624 -38.2753 -38.2753 -38.2726 -38.2726 -10.8918 -10.8918 -10.3205 -10.3205 -0.5289 -0.5289 1.4272 1.4272 1.7961 1.7961 2.1683 2.1683 2.5566 2.5566 2.8418 2.8418 8.0812 8.0812 9.6851 9.6851 10.7357 10.7357 11.9083 11.9083 k = 0.1771 0.1022-0.0000 ( 4057 PWs) bands (ev): -71.6215 -71.6215 -38.5624 -38.5624 -38.2753 -38.2753 -38.2726 -38.2726 -10.8759 -10.8759 -10.3136 -10.3136 -0.5036 -0.5036 1.3396 1.3396 1.7317 1.7317 2.1341 2.1341 2.5386 2.5386 2.8280 2.8280 8.1696 8.1696 9.7197 9.7197 10.7120 10.7120 11.8234 11.8234 k = 0.1875 0.1083-0.0000 ( 4055 PWs) bands (ev): -71.6215 -71.6215 -38.5625 -38.5625 -38.2754 -38.2754 -38.2726 -38.2726 -10.8593 -10.8593 -10.3064 -10.3064 -0.4774 -0.4774 1.2511 1.2511 1.6655 1.6655 2.1007 2.1007 2.5209 2.5209 2.8134 2.8134 8.2552 8.2552 9.7347 9.7347 10.7047 10.7047 11.7461 11.7461 k = 0.1979 0.1143-0.0000 ( 4055 PWs) bands (ev): -71.6214 -71.6214 -38.5625 -38.5625 -38.2754 -38.2754 -38.2726 -38.2726 -10.8420 -10.8420 -10.2991 -10.2991 -0.4506 -0.4506 1.1623 1.1623 1.5983 1.5983 2.0682 2.0682 2.5032 2.5032 2.7980 2.7980 8.3370 8.3370 9.7305 9.7305 10.7102 10.7102 11.6799 11.6799 k = 0.2083 0.1203-0.0000 ( 4051 PWs) bands (ev): -71.6214 -71.6214 -38.5625 -38.5625 -38.2755 -38.2755 -38.2726 -38.2726 -10.8242 -10.8242 -10.2918 -10.2918 -0.4232 -0.4232 1.0737 1.0737 1.5305 1.5305 2.0366 2.0366 2.4852 2.4852 2.7819 2.7819 8.4140 8.4140 9.7103 9.7103 10.7211 10.7211 11.6290 11.6290 k = 0.2188 0.1263-0.0000 ( 4057 PWs) bands (ev): -71.6214 -71.6214 -38.5626 -38.5626 -38.2756 -38.2756 -38.2726 -38.2726 -10.8058 -10.8058 -10.2844 -10.2844 -0.3956 -0.3956 0.9860 0.9860 1.4627 1.4627 2.0058 2.0058 2.4670 2.4670 2.7651 2.7651 8.4851 8.4851 9.6784 9.6784 10.7282 10.7282 11.5976 11.5976 k = 0.2292 0.1323-0.0000 ( 4063 PWs) bands (ev): -71.6214 -71.6214 -38.5626 -38.5626 -38.2757 -38.2757 -38.2726 -38.2726 -10.7869 -10.7869 -10.2770 -10.2770 -0.3682 -0.3682 0.8998 0.8998 1.3955 1.3955 1.9759 1.9759 2.4484 2.4484 2.7476 2.7476 8.5489 8.5489 9.6397 9.6397 10.7234 10.7234 11.5887 11.5887 k = 0.2396 0.1383-0.0000 ( 4067 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2758 -38.2758 -38.2726 -38.2726 -10.7677 -10.7677 -10.2696 -10.2696 -0.3412 -0.3412 0.8156 0.8156 1.3293 1.3293 1.9467 1.9467 2.4293 2.4293 2.7295 2.7295 8.6042 8.6042 9.5981 9.5981 10.7027 10.7027 11.6021 11.6021 k = 0.2500 0.1443-0.0000 ( 4075 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2758 -38.2758 -38.2727 -38.2727 -10.7480 -10.7480 -10.2624 -10.2624 -0.3152 -0.3152 0.7341 0.7341 1.2646 1.2646 1.9184 1.9184 2.4096 2.4096 2.7109 2.7109 8.6497 8.6497 9.5573 9.5573 10.6664 10.6664 11.6335 11.6335 k = 0.2604 0.1504-0.0000 ( 4065 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2759 -38.2759 -38.2727 -38.2727 -10.7280 -10.7280 -10.2552 -10.2552 -0.2909 -0.2909 0.6560 0.6560 1.2018 1.2018 1.8910 1.8910 2.3893 2.3893 2.6919 2.6919 8.6840 8.6840 9.5199 9.5199 10.6178 10.6178 11.6767 11.6767 k = 0.2708 0.1564-0.0000 ( 4065 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2760 -38.2760 -38.2727 -38.2727 -10.7078 -10.7078 -10.2483 -10.2483 -0.2690 -0.2690 0.5820 0.5820 1.1416 1.1416 1.8644 1.8644 2.3683 2.3683 2.6726 2.6726 8.7062 8.7062 9.4881 9.4881 10.5608 10.5608 11.7257 11.7257 k = 0.2812 0.1624-0.0000 ( 4065 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2760 -38.2760 -38.2727 -38.2727 -10.6875 -10.6875 -10.2417 -10.2417 -0.2506 -0.2506 0.5131 0.5131 1.0843 1.0843 1.8387 1.8387 2.3466 2.3466 2.6531 2.6531 8.7157 8.7157 9.4631 9.4631 10.4986 10.4986 11.7760 11.7760 k = 0.2917 0.1684-0.0000 ( 4073 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2761 -38.2761 -38.2727 -38.2727 -10.6670 -10.6670 -10.2353 -10.2353 -0.2368 -0.2368 0.4503 0.4503 1.0305 1.0305 1.8139 1.8139 2.3241 2.3241 2.6335 2.6335 8.7130 8.7130 9.4451 9.4451 10.4338 10.4338 11.8247 11.8247 k = 0.3021 0.1744-0.0000 ( 4073 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2762 -38.2762 -38.2727 -38.2727 -10.6465 -10.6465 -10.2293 -10.2293 -0.2291 -0.2291 0.3948 0.3948 0.9809 0.9809 1.7901 1.7901 2.3006 2.3006 2.6140 2.6140 8.6993 8.6993 9.4336 9.4336 10.3682 10.3682 11.8701 11.8701 k = 0.3125 0.1804-0.0000 ( 4073 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2762 -38.2762 -38.2727 -38.2727 -10.6260 -10.6260 -10.2236 -10.2236 -0.2287 -0.2287 0.3473 0.3473 0.9361 0.9361 1.7674 1.7674 2.2763 2.2763 2.5947 2.5947 8.6768 8.6768 9.4272 9.4272 10.3030 10.3030 11.9104 11.9104 k = 0.3229 0.1864-0.0000 ( 4069 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2763 -38.2763 -38.2727 -38.2727 -10.6057 -10.6057 -10.2184 -10.2184 -0.2366 -0.2366 0.3085 0.3085 0.8968 0.8968 1.7457 1.7457 2.2511 2.2511 2.5757 2.5757 8.6475 8.6475 9.4243 9.4243 10.2393 10.2393 11.9381 11.9381 k = 0.3333 0.1925-0.0000 ( 4069 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2764 -38.2764 -38.2727 -38.2727 -10.5856 -10.5856 -10.2136 -10.2136 -0.2528 -0.2528 0.2778 0.2778 0.8637 0.8637 1.7251 1.7251 2.2249 2.2249 2.5573 2.5573 8.6135 8.6135 9.4235 9.4235 10.1776 10.1776 11.9371 11.9371 k = 0.3438 0.1985-0.0000 ( 4073 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2764 -38.2764 -38.2727 -38.2727 -10.5658 -10.5658 -10.2094 -10.2094 -0.2765 -0.2765 0.2538 0.2538 0.8375 0.8375 1.7057 1.7057 2.1978 2.1978 2.5395 2.5395 8.5768 8.5768 9.4235 9.4235 10.1185 10.1185 11.9212 11.9212 k = 0.3542 0.2045-0.0000 ( 4067 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2765 -38.2765 -38.2727 -38.2727 -10.5464 -10.5464 -10.2056 -10.2056 -0.3060 -0.3060 0.2347 0.2347 0.8186 0.8186 1.6875 1.6875 2.1698 2.1698 2.5224 2.5224 8.5387 8.5387 9.4238 9.4238 10.0622 10.0622 11.9024 11.9024 k = 0.3646 0.2105-0.0000 ( 4071 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2765 -38.2765 -38.2727 -38.2727 -10.5275 -10.5275 -10.2025 -10.2025 -0.3394 -0.3394 0.2182 0.2182 0.8072 0.8072 1.6706 1.6706 2.1410 2.1410 2.5062 2.5062 8.5005 8.5005 9.4236 9.4236 10.0092 10.0092 11.8834 11.8834 k = 0.3750 0.2165-0.0000 ( 4067 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2766 -38.2766 -38.2727 -38.2727 -10.5091 -10.5091 -10.1998 -10.1998 -0.3749 -0.3749 0.2027 0.2027 0.8032 0.8032 1.6550 1.6550 2.1116 2.1116 2.4910 2.4910 8.4630 8.4630 9.4229 9.4229 9.9595 9.9595 11.8649 11.8649 k = 0.3854 0.2225-0.0000 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2766 -38.2766 -38.2727 -38.2727 -10.4914 -10.4914 -10.1978 -10.1978 -0.4109 -0.4109 0.1874 0.1874 0.8058 0.8058 1.6407 1.6407 2.0816 2.0816 2.4769 2.4769 8.4268 8.4268 9.4215 9.4215 9.9134 9.9134 11.8474 11.8474 k = 0.3958 0.2285-0.0000 ( 4066 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2767 -38.2767 -38.2727 -38.2727 -10.4745 -10.4745 -10.1963 -10.1963 -0.4462 -0.4462 0.1719 0.1719 0.8140 0.8140 1.6279 1.6279 2.0515 2.0515 2.4638 2.4638 8.3926 8.3926 9.4195 9.4195 9.8710 9.8710 11.8310 11.8310 k = 0.4062 0.2345-0.0000 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2767 -38.2767 -38.2727 -38.2727 -10.4585 -10.4585 -10.1953 -10.1953 -0.4799 -0.4799 0.1561 0.1561 0.8269 0.8269 1.6166 1.6166 2.0215 2.0215 2.4520 2.4520 8.3607 8.3607 9.4170 9.4170 9.8325 9.8325 11.8158 11.8158 k = 0.4167 0.2406-0.0000 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2768 -38.2768 -38.2727 -38.2727 -10.4435 -10.4435 -10.1949 -10.1949 -0.5113 -0.5113 0.1406 0.1406 0.8429 0.8429 1.6067 1.6067 1.9920 1.9920 2.4413 2.4413 8.3315 8.3315 9.4142 9.4142 9.7978 9.7978 11.8020 11.8020 k = 0.4271 0.2466-0.0000 ( 4078 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2768 -38.2768 -38.2727 -38.2727 -10.4297 -10.4297 -10.1949 -10.1949 -0.5398 -0.5398 0.1257 0.1257 0.8609 0.8609 1.5984 1.5984 1.9634 1.9634 2.4318 2.4318 8.3053 8.3053 9.4112 9.4112 9.7671 9.7671 11.7896 11.7896 k = 0.4375 0.2526-0.0000 ( 4082 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.4172 -10.4172 -10.1952 -10.1952 -0.5652 -0.5652 0.1119 0.1119 0.8795 0.8795 1.5916 1.5916 1.9363 1.9363 2.4236 2.4236 8.2821 8.2821 9.4082 9.4082 9.7404 9.7404 11.7788 11.7788 k = 0.4479 0.2586-0.0000 ( 4078 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.4062 -10.4062 -10.1958 -10.1958 -0.5871 -0.5871 0.0995 0.0995 0.8977 0.8977 1.5862 1.5862 1.9114 1.9114 2.4166 2.4166 8.2623 8.2623 9.4054 9.4054 9.7177 9.7177 11.7695 11.7695 k = 0.4583 0.2646-0.0000 ( 4078 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3968 -10.3968 -10.1966 -10.1966 -0.6053 -0.6053 0.0890 0.0890 0.9144 0.9144 1.5823 1.5823 1.8893 1.8893 2.4109 2.4109 8.2460 8.2460 9.4029 9.4029 9.6991 9.6991 11.7619 11.7619 k = 0.4688 0.2706-0.0000 ( 4082 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3893 -10.3893 -10.1974 -10.1974 -0.6196 -0.6196 0.0805 0.0805 0.9285 0.9285 1.5796 1.5796 1.8710 1.8710 2.4065 2.4065 8.2331 8.2331 9.4009 9.4009 9.6846 9.6846 11.7559 11.7559 k = 0.4792 0.2766-0.0000 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3838 -10.3838 -10.1981 -10.1981 -0.6298 -0.6298 0.0743 0.0743 0.9393 0.9393 1.5779 1.5779 1.8571 1.8571 2.4033 2.4033 8.2239 8.2239 9.3993 9.3993 9.6743 9.6743 11.7516 11.7516 k = 0.4896 0.2827-0.0000 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3804 -10.3804 -10.1986 -10.1986 -0.6360 -0.6360 0.0705 0.0705 0.9460 0.9460 1.5771 1.5771 1.8484 1.8484 2.4014 2.4014 8.2184 8.2184 9.3984 9.3984 9.6681 9.6681 11.7491 11.7491 k = 0.5000 0.2887-0.0000 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3792 -10.3792 -10.1988 -10.1988 -0.6381 -0.6381 0.0693 0.0693 0.9483 0.9483 1.5768 1.5768 1.8455 1.8455 2.4008 2.4008 8.2165 8.2165 9.3981 9.3981 9.6660 9.6660 11.7482 11.7482 k = 0.5000 0.2887-0.0000 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3792 -10.3792 -10.1988 -10.1988 -0.6381 -0.6381 0.0693 0.0693 0.9483 0.9483 1.5768 1.5768 1.8455 1.8455 2.4008 2.4008 8.2165 8.2165 9.3981 9.3981 9.6660 9.6660 11.7482 11.7482 k = 0.4940 0.2990-0.0000 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3790 -10.3790 -10.1987 -10.1987 -0.6373 -0.6373 0.0701 0.0701 0.9489 0.9489 1.5734 1.5734 1.8452 1.8452 2.3976 2.3976 8.2199 8.2199 9.4037 9.4037 9.6679 9.6679 11.7466 11.7466 k = 0.4881 0.3093-0.0000 ( 4076 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3782 -10.3782 -10.1986 -10.1986 -0.6350 -0.6350 0.0725 0.0725 0.9505 0.9505 1.5634 1.5634 1.8442 1.8442 2.3882 2.3882 8.2299 8.2299 9.4203 9.4203 9.6736 9.6736 11.7417 11.7417 k = 0.4821 0.3196-0.0000 ( 4088 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3769 -10.3769 -10.1984 -10.1984 -0.6312 -0.6312 0.0764 0.0764 0.9533 0.9533 1.5471 1.5471 1.8425 1.8425 2.3727 2.3727 8.2459 8.2459 9.4477 9.4477 9.6834 9.6834 11.7337 11.7337 k = 0.4762 0.3299-0.0000 ( 4088 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3751 -10.3751 -10.1981 -10.1981 -0.6258 -0.6258 0.0820 0.0820 0.9571 0.9571 1.5248 1.5248 1.8398 1.8398 2.3515 2.3515 8.2673 8.2673 9.4857 9.4857 9.6980 9.6980 11.7232 11.7232 k = 0.4702 0.3402-0.0000 ( 4092 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2728 -38.2728 -10.3728 -10.3728 -10.1978 -10.1978 -0.6189 -0.6189 0.0891 0.0891 0.9618 0.9618 1.4971 1.4971 1.8360 1.8360 2.3249 2.3249 8.2930 8.2930 9.5338 9.5338 9.7180 9.7180 11.7104 11.7104 k = 0.4643 0.3505-0.0000 ( 4088 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3699 -10.3699 -10.1974 -10.1974 -0.6106 -0.6106 0.0977 0.0977 0.9673 0.9673 1.4647 1.4647 1.8307 1.8307 2.2934 2.2934 8.3215 8.3215 9.5914 9.5914 9.7445 9.7445 11.6959 11.6959 k = 0.4583 0.3608-0.0000 ( 4084 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3666 -10.3666 -10.1970 -10.1970 -0.6008 -0.6008 0.1078 0.1078 0.9735 0.9735 1.4282 1.4282 1.8236 1.8236 2.2578 2.2578 8.3515 8.3515 9.6577 9.6577 9.7784 9.7784 11.6803 11.6803 k = 0.4524 0.3712-0.0000 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3629 -10.3629 -10.1965 -10.1965 -0.5897 -0.5897 0.1194 0.1194 0.9799 0.9799 1.3886 1.3886 1.8146 1.8146 2.2187 2.2187 8.3812 8.3812 9.7321 9.7321 9.8209 9.8209 11.6642 11.6642 k = 0.4464 0.3815-0.0000 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3587 -10.3587 -10.1961 -10.1961 -0.5773 -0.5773 0.1325 0.1325 0.9861 0.9861 1.3468 1.3468 1.8032 1.8032 2.1771 2.1771 8.4092 8.4092 9.8134 9.8134 9.8732 9.8732 11.6480 11.6480 k = 0.4405 0.3918-0.0000 ( 4054 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3540 -10.3540 -10.1957 -10.1957 -0.5637 -0.5637 0.1468 0.1468 0.9914 0.9914 1.3043 1.3043 1.7890 1.7890 2.1340 2.1340 8.4342 8.4342 9.9001 9.9001 9.9366 9.9366 11.6325 11.6325 k = 0.4345 0.4021-0.0000 ( 4054 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3490 -10.3490 -10.1954 -10.1954 -0.5489 -0.5489 0.1625 0.1625 0.9943 0.9943 1.2629 1.2629 1.7714 1.7714 2.0904 2.0904 8.4550 8.4550 9.9894 9.9894 10.0133 10.0133 11.6178 11.6178 k = 0.4286 0.4124-0.0000 ( 4054 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3436 -10.3436 -10.1951 -10.1951 -0.5330 -0.5330 0.1794 0.1794 0.9926 0.9926 1.2252 1.2252 1.7500 1.7500 2.0476 2.0476 8.4711 8.4711 10.0793 10.0793 10.1040 10.1040 11.6048 11.6048 k = 0.4226 0.4227-0.0000 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2728 -38.2728 -10.3378 -10.3378 -10.1950 -10.1950 -0.5163 -0.5163 0.1973 0.1973 0.9833 0.9833 1.1950 1.1950 1.7241 1.7241 2.0069 2.0069 8.4821 8.4821 10.1736 10.1736 10.2033 10.2033 11.5938 11.5938 k = 0.4167 0.4330-0.0000 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2728 -38.2728 -10.3317 -10.3317 -10.1951 -10.1951 -0.4988 -0.4988 0.2163 0.2163 0.9637 0.9637 1.1752 1.1752 1.6936 1.6936 1.9690 1.9690 8.4882 8.4882 10.2743 10.2743 10.3068 10.3068 11.5853 11.5853 k = 0.4107 0.4433-0.0000 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2728 -38.2728 -10.3254 -10.3254 -10.1953 -10.1953 -0.4806 -0.4806 0.2360 0.2360 0.9339 0.9339 1.1660 1.1660 1.6591 1.6591 1.9344 1.9344 8.4898 8.4898 10.3798 10.3798 10.4132 10.4132 11.5799 11.5799 k = 0.4048 0.4536-0.0000 ( 4076 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2728 -38.2728 -10.3187 -10.3187 -10.1958 -10.1958 -0.4621 -0.4621 0.2563 0.2563 0.8971 0.8971 1.1643 1.1643 1.6218 1.6218 1.9030 1.9030 8.4874 8.4874 10.4862 10.4862 10.5229 10.5229 11.5781 11.5781 k = 0.3988 0.4639-0.0000 ( 4077 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.3119 -10.3119 -10.1966 -10.1966 -0.4434 -0.4434 0.2769 0.2769 0.8568 0.8568 1.1666 1.1666 1.5834 1.5834 1.8743 1.8743 8.4818 8.4818 10.5891 10.5891 10.6365 10.6365 11.5809 11.5809 k = 0.3929 0.4743-0.0000 ( 4085 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.3049 -10.3049 -10.1976 -10.1976 -0.4248 -0.4248 0.2975 0.2975 0.8160 0.8160 1.1694 1.1694 1.5464 1.5464 1.8475 1.8475 8.4737 8.4737 10.6859 10.6859 10.7514 10.7514 11.5894 11.5894 k = 0.3869 0.4846-0.0000 ( 4079 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2977 -10.2977 -10.1990 -10.1990 -0.4066 -0.4066 0.3176 0.3176 0.7768 0.7768 1.1698 1.1698 1.5138 1.5138 1.8219 1.8219 8.4638 8.4638 10.7758 10.7758 10.8632 10.8632 11.6055 11.6055 k = 0.3810 0.4949-0.0000 ( 4075 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2904 -10.2904 -10.2008 -10.2008 -0.3891 -0.3891 0.3367 0.3367 0.7408 0.7408 1.1653 1.1653 1.4886 1.4886 1.7969 1.7969 8.4528 8.4528 10.8577 10.8577 10.9667 10.9667 11.6311 11.6311 k = 0.3750 0.5052-0.0000 ( 4067 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2831 -10.2831 -10.2030 -10.2030 -0.3726 -0.3726 0.3539 0.3539 0.7093 0.7093 1.1542 1.1542 1.4732 1.4732 1.7721 1.7721 8.4413 8.4413 10.9309 10.9309 11.0563 11.0563 11.6683 11.6683 k = 0.3690 0.5155-0.0000 ( 4063 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2757 -10.2757 -10.2056 -10.2056 -0.3577 -0.3577 0.3687 0.3687 0.6836 0.6836 1.1365 1.1365 1.4682 1.4682 1.7471 1.7471 8.4300 8.4300 10.9946 10.9946 11.1281 11.1281 11.7172 11.7172 k = 0.3631 0.5258-0.0000 ( 4063 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2684 -10.2684 -10.2088 -10.2088 -0.3446 -0.3446 0.3803 0.3803 0.6642 0.6642 1.1140 1.1140 1.4728 1.4728 1.7217 1.7217 8.4194 8.4194 11.0482 11.0482 11.1808 11.1808 11.7746 11.7746 k = 0.3571 0.5361-0.0000 ( 4067 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2611 -10.2611 -10.2125 -10.2125 -0.3337 -0.3337 0.3884 0.3884 0.6514 0.6514 1.0899 1.0899 1.4848 1.4848 1.6959 1.6959 8.4099 8.4099 11.0917 11.0917 11.2167 11.2167 11.8336 11.8336 k = 0.3512 0.5464-0.0000 ( 4063 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2539 -10.2539 -10.2167 -10.2167 -0.3253 -0.3253 0.3935 0.3935 0.6441 0.6441 1.0673 1.0673 1.5023 1.5023 1.6697 1.6697 8.4020 8.4020 11.1252 11.1252 11.2392 11.2392 11.8864 11.8864 k = 0.3452 0.5567-0.0000 ( 4059 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2468 -10.2468 -10.2216 -10.2216 -0.3194 -0.3194 0.3962 0.3962 0.6408 0.6408 1.0489 1.0489 1.5233 1.5233 1.6435 1.6435 8.3960 8.3960 11.1488 11.1488 11.2521 11.2521 11.9263 11.9263 k = 0.3393 0.5670-0.0000 ( 4069 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2399 -10.2399 -10.2271 -10.2271 -0.3161 -0.3161 0.3975 0.3975 0.6397 0.6397 1.0369 1.0369 1.5453 1.5453 1.6189 1.6189 8.3922 8.3922 11.1627 11.1627 11.2583 11.2583 11.9501 11.9501 k = 0.3333 0.5774-0.0000 ( 4059 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2334 -10.2334 -10.2332 -10.2332 -0.3150 -0.3150 0.3979 0.3979 0.6395 0.6395 1.0327 1.0327 1.5583 1.5583 1.6051 1.6051 8.3909 8.3909 11.1673 11.1673 11.2600 11.2600 11.9576 11.9576 k = 0.3333 0.5774-0.0000 ( 4059 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2334 -10.2334 -10.2332 -10.2332 -0.3150 -0.3150 0.3979 0.3979 0.6395 0.6395 1.0327 1.0327 1.5583 1.5583 1.6051 1.6051 8.3909 8.3909 11.1673 11.1673 11.2600 11.2600 11.9576 11.9576 k = 0.3273 0.5669-0.0000 ( 4075 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2403 -10.2403 -10.2268 -10.2268 -0.3160 -0.3160 0.3974 0.3974 0.6398 0.6398 1.0370 1.0370 1.5439 1.5439 1.6202 1.6202 8.3923 8.3923 11.1628 11.1628 11.2586 11.2586 11.9508 11.9508 k = 0.3212 0.5564-0.0000 ( 4069 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2480 -10.2480 -10.2206 -10.2206 -0.3184 -0.3184 0.3954 0.3954 0.6414 0.6414 1.0496 1.0496 1.5177 1.5177 1.6485 1.6485 8.3967 8.3967 11.1499 11.1499 11.2549 11.2549 11.9324 11.9324 k = 0.3152 0.5459-0.0000 ( 4065 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2565 -10.2565 -10.2148 -10.2148 -0.3216 -0.3216 0.3914 0.3914 0.6455 0.6455 1.0695 1.0695 1.4894 1.4894 1.6805 1.6805 8.4041 8.4041 11.1299 11.1299 11.2493 11.2493 11.9053 11.9053 k = 0.3091 0.5354-0.0000 ( 4061 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2658 -10.2658 -10.2094 -10.2094 -0.3252 -0.3252 0.3849 0.3849 0.6530 0.6530 1.0952 1.0952 1.4610 1.4610 1.7142 1.7142 8.4147 8.4147 11.1039 11.1039 11.2419 11.2419 11.8716 11.8716 k = 0.3030 0.5249-0.0000 ( 4063 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2759 -10.2759 -10.2043 -10.2043 -0.3284 -0.3284 0.3762 0.3762 0.6641 0.6641 1.1255 1.1255 1.4335 1.4335 1.7490 1.7490 8.4286 8.4286 11.0728 11.0728 11.2329 11.2329 11.8329 11.8329 k = 0.2970 0.5144-0.0000 ( 4063 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2868 -10.2868 -10.1998 -10.1998 -0.3308 -0.3308 0.3660 0.3660 0.6782 0.6782 1.1591 1.1591 1.4079 1.4079 1.7847 1.7847 8.4456 8.4456 11.0376 11.0376 11.2227 11.2227 11.7904 11.7904 k = 0.2909 0.5039-0.0000 ( 4067 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2984 -10.2984 -10.1957 -10.1957 -0.3319 -0.3319 0.3552 0.3552 0.6942 0.6942 1.1948 1.1948 1.3855 1.3855 1.8211 1.8211 8.4658 8.4658 10.9989 10.9989 11.2114 11.2114 11.7449 11.7449 k = 0.2848 0.4934-0.0000 ( 4067 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.3109 -10.3109 -10.1922 -10.1922 -0.3313 -0.3313 0.3446 0.3446 0.7107 0.7107 1.2306 1.2306 1.3686 1.3686 1.8579 1.8579 8.4891 8.4891 10.9574 10.9574 11.1996 11.1996 11.6972 11.6972 k = 0.2788 0.4829-0.0000 ( 4051 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3241 -10.3241 -10.1891 -10.1891 -0.3288 -0.3288 0.3351 0.3351 0.7261 0.7261 1.2627 1.2627 1.3615 1.3615 1.8952 1.8952 8.5153 8.5153 10.9136 10.9136 11.1876 11.1876 11.6480 11.6480 k = 0.2727 0.4724-0.0000 ( 4051 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3382 -10.3382 -10.1867 -10.1867 -0.3241 -0.3241 0.3273 0.3273 0.7389 0.7389 1.2844 1.2844 1.3718 1.3718 1.9327 1.9327 8.5444 8.5444 10.8677 10.8677 11.1756 11.1756 11.5980 11.5980 k = 0.2667 0.4619-0.0000 ( 4059 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3529 -10.3529 -10.1848 -10.1848 -0.3173 -0.3173 0.3216 0.3216 0.7476 0.7476 1.2952 1.2952 1.4008 1.4008 1.9704 1.9704 8.5762 8.5762 10.8200 10.8200 11.1639 11.1639 11.5481 11.5481 k = 0.2606 0.4514-0.0000 ( 4063 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3684 -10.3684 -10.1836 -10.1836 -0.3082 -0.3082 0.3185 0.3185 0.7516 0.7516 1.3041 1.3041 1.4399 1.4399 2.0082 2.0082 8.6104 8.6104 10.7705 10.7705 11.1529 11.1529 11.4991 11.4991 k = 0.2545 0.4409-0.0000 ( 4061 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2768 -38.2768 -38.2728 -38.2728 -10.3846 -10.3846 -10.1829 -10.1829 -0.2970 -0.2970 0.3182 0.3182 0.7504 0.7504 1.3169 1.3169 1.4834 1.4834 2.0459 2.0459 8.6467 8.6467 10.7193 10.7193 11.1428 11.1428 11.4523 11.4523 k = 0.2485 0.4304-0.0000 ( 4059 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2768 -38.2768 -38.2728 -38.2728 -10.4015 -10.4015 -10.1828 -10.1828 -0.2838 -0.2838 0.3209 0.3209 0.7447 0.7447 1.3356 1.3356 1.5288 1.5288 2.0835 2.0835 8.6848 8.6848 10.6663 10.6663 11.1338 11.1338 11.4085 11.4085 k = 0.2424 0.4199-0.0000 ( 4073 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2768 -38.2768 -38.2728 -38.2728 -10.4190 -10.4190 -10.1833 -10.1833 -0.2689 -0.2689 0.3266 0.3266 0.7353 0.7353 1.3600 1.3600 1.5752 1.5752 2.1209 2.1209 8.7245 8.7245 10.6114 10.6114 11.1261 11.1261 11.3688 11.3688 k = 0.2364 0.4094-0.0000 ( 4069 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2767 -38.2767 -38.2728 -38.2728 -10.4371 -10.4371 -10.1845 -10.1845 -0.2528 -0.2528 0.3355 0.3355 0.7239 0.7239 1.3894 1.3894 1.6223 1.6223 2.1581 2.1581 8.7652 8.7652 10.5547 10.5547 11.1198 11.1198 11.3343 11.3343 k = 0.2303 0.3989-0.0000 ( 4081 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2767 -38.2767 -38.2728 -38.2728 -10.4558 -10.4558 -10.1862 -10.1862 -0.2361 -0.2361 0.3476 0.3476 0.7119 0.7119 1.4229 1.4229 1.6695 1.6695 2.1949 2.1949 8.8064 8.8064 10.4961 10.4961 11.1149 11.1149 11.3058 11.3058 k = 0.2242 0.3884-0.0000 ( 4079 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2767 -38.2767 -38.2728 -38.2728 -10.4750 -10.4750 -10.1885 -10.1885 -0.2194 -0.2194 0.3629 0.3629 0.7010 0.7010 1.4596 1.4596 1.7167 1.7167 2.2313 2.2313 8.8476 8.8476 10.4361 10.4361 11.1115 11.1115 11.2840 11.2840 k = 0.2182 0.3779-0.0000 ( 4079 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2766 -38.2766 -38.2728 -38.2728 -10.4946 -10.4946 -10.1914 -10.1914 -0.2036 -0.2036 0.3814 0.3814 0.6929 0.6929 1.4988 1.4988 1.7638 1.7638 2.2672 2.2672 8.8881 8.8881 10.3750 10.3750 11.1094 11.1094 11.2695 11.2695 k = 0.2121 0.3674-0.0000 ( 4083 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2766 -38.2766 -38.2728 -38.2728 -10.5146 -10.5146 -10.1948 -10.1948 -0.1897 -0.1897 0.4033 0.4033 0.6891 0.6891 1.5397 1.5397 1.8104 1.8104 2.3026 2.3026 8.9268 8.9268 10.3138 10.3138 11.1081 11.1081 11.2627 11.2627 k = 0.2061 0.3569-0.0000 ( 4083 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2765 -38.2765 -38.2728 -38.2728 -10.5349 -10.5349 -10.1987 -10.1987 -0.1788 -0.1788 0.4288 0.4288 0.6908 0.6908 1.5818 1.5818 1.8566 1.8566 2.3374 2.3374 8.9628 8.9628 10.2535 10.2535 11.1070 11.1070 11.2637 11.2637 k = 0.2000 0.3464-0.0000 ( 4077 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2765 -38.2765 -38.2728 -38.2728 -10.5555 -10.5555 -10.2032 -10.2032 -0.1719 -0.1719 0.4581 0.4581 0.6989 0.6989 1.6246 1.6246 1.9021 1.9021 2.3715 2.3715 8.9948 8.9948 10.1956 10.1956 11.1046 11.1046 11.2725 11.2725 k = 0.1939 0.3359-0.0000 ( 4073 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2764 -38.2764 -38.2728 -38.2728 -10.5764 -10.5764 -10.2081 -10.2081 -0.1696 -0.1696 0.4916 0.4916 0.7142 0.7142 1.6679 1.6679 1.9468 1.9468 2.4049 2.4049 9.0209 9.0209 10.1419 10.1419 11.0982 11.0982 11.2893 11.2893 k = 0.1879 0.3254-0.0000 ( 4077 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2763 -38.2763 -38.2727 -38.2727 -10.5974 -10.5974 -10.2134 -10.2134 -0.1723 -0.1723 0.5297 0.5297 0.7366 0.7366 1.7111 1.7111 1.9907 1.9907 2.4376 2.4376 9.0392 9.0392 10.0946 10.0946 11.0840 11.0840 11.3138 11.3138 k = 0.1818 0.3149-0.0000 ( 4083 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2763 -38.2763 -38.2728 -38.2728 -10.6185 -10.6185 -10.2192 -10.2192 -0.1801 -0.1801 0.5728 0.5728 0.7660 0.7660 1.7541 1.7541 2.0336 2.0336 2.4695 2.4695 9.0475 9.0475 10.0562 10.0562 11.0567 11.0567 11.3457 11.3457 k = 0.1758 0.3044-0.0000 ( 4085 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2762 -38.2762 -38.2727 -38.2727 -10.6396 -10.6396 -10.2253 -10.2253 -0.1927 -0.1927 0.6208 0.6208 0.8019 0.8019 1.7967 1.7967 2.0755 2.0755 2.5006 2.5006 9.0437 9.0437 10.0290 10.0290 11.0127 11.0127 11.3844 11.3844 k = 0.1697 0.2939-0.0000 ( 4085 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2761 -38.2761 -38.2727 -38.2727 -10.6607 -10.6607 -10.2318 -10.2318 -0.2095 -0.2095 0.6737 0.6737 0.8436 0.8436 1.8387 1.8387 2.1163 2.1163 2.5308 2.5308 9.0264 9.0264 10.0147 10.0147 10.9522 10.9522 11.4209 11.4209 k = 0.1636 0.2834-0.0000 ( 4073 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2760 -38.2760 -38.2727 -38.2727 -10.6817 -10.6817 -10.2385 -10.2385 -0.2298 -0.2298 0.7312 0.7312 0.8907 0.8907 1.8798 1.8798 2.1558 2.1558 2.5601 2.5601 8.9950 8.9950 10.0141 10.0141 10.8790 10.8790 11.4347 11.4347 k = 0.1576 0.2729-0.0000 ( 4065 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2760 -38.2760 -38.2727 -38.2727 -10.7026 -10.7026 -10.2455 -10.2455 -0.2529 -0.2529 0.7929 0.7929 0.9426 0.9426 1.9201 1.9201 2.1942 2.1942 2.5885 2.5885 8.9502 8.9502 10.0268 10.0268 10.7970 10.7970 11.4554 11.4554 k = 0.1515 0.2624-0.0000 ( 4057 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2759 -38.2759 -38.2727 -38.2727 -10.7232 -10.7232 -10.2527 -10.2527 -0.2780 -0.2780 0.8582 0.8582 0.9989 0.9989 1.9593 1.9593 2.2313 2.2313 2.6160 2.6160 8.8935 8.8935 10.0514 10.0514 10.7094 10.7094 11.4846 11.4846 k = 0.1455 0.2519-0.0000 ( 4055 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2758 -38.2758 -38.2726 -38.2726 -10.7436 -10.7436 -10.2601 -10.2601 -0.3048 -0.3048 0.9266 0.9266 1.0591 1.0591 1.9974 1.9974 2.2671 2.2671 2.6425 2.6425 8.8268 8.8268 10.0864 10.0864 10.6179 10.6179 11.5206 11.5206 k = 0.1394 0.2414-0.0000 ( 4053 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2757 -38.2757 -38.2726 -38.2726 -10.7637 -10.7637 -10.2676 -10.2676 -0.3325 -0.3325 0.9976 0.9976 1.1231 1.1231 2.0343 2.0343 2.3016 2.3016 2.6680 2.6680 8.7521 8.7521 10.1301 10.1301 10.5239 10.5239 11.5622 11.5622 k = 0.1333 0.2309-0.0000 ( 4053 PWs) bands (ev): -71.6214 -71.6214 -38.5626 -38.5626 -38.2757 -38.2757 -38.2726 -38.2726 -10.7833 -10.7833 -10.2751 -10.2751 -0.3608 -0.3608 1.0704 1.0704 1.1904 1.1904 2.0700 2.0700 2.3348 2.3348 2.6925 2.6925 8.6710 8.6710 10.1807 10.1807 10.4283 10.4283 11.6084 11.6084 k = 0.1273 0.2204-0.0000 ( 4051 PWs) bands (ev): -71.6214 -71.6214 -38.5626 -38.5626 -38.2756 -38.2756 -38.2726 -38.2726 -10.8025 -10.8025 -10.2827 -10.2827 -0.3893 -0.3893 1.1446 1.1446 1.2608 1.2608 2.1043 2.1043 2.3669 2.3669 2.7160 2.7160 8.5848 8.5848 10.2348 10.2348 10.3340 10.3340 11.6584 11.6584 k = 0.1212 0.2099-0.0000 ( 4055 PWs) bands (ev): -71.6214 -71.6214 -38.5625 -38.5625 -38.2755 -38.2755 -38.2726 -38.2726 -10.8212 -10.8212 -10.2903 -10.2903 -0.4176 -0.4176 1.2195 1.2195 1.3339 1.3339 2.1374 2.1374 2.3978 2.3978 2.7384 2.7384 8.4949 8.4949 10.2226 10.2226 10.3102 10.3102 11.7114 11.7114 k = 0.1152 0.1994-0.0000 ( 4047 PWs) bands (ev): -71.6214 -71.6214 -38.5625 -38.5625 -38.2755 -38.2755 -38.2726 -38.2726 -10.8393 -10.8393 -10.2978 -10.2978 -0.4457 -0.4457 1.2947 1.2947 1.4093 1.4093 2.1691 2.1691 2.4277 2.4277 2.7597 2.7597 8.4021 8.4021 10.1273 10.1273 10.3736 10.3736 11.7664 11.7664 k = 0.1091 0.1890-0.0000 ( 4047 PWs) bands (ev): -71.6214 -71.6214 -38.5625 -38.5625 -38.2754 -38.2754 -38.2726 -38.2726 -10.8568 -10.8568 -10.3052 -10.3052 -0.4731 -0.4731 1.3696 1.3696 1.4865 1.4865 2.1996 2.1996 2.4566 2.4566 2.7800 2.7800 8.3071 8.3071 10.0282 10.0282 10.4446 10.4446 11.8218 11.8218 k = 0.1030 0.1785-0.0000 ( 4039 PWs) bands (ev): -71.6214 -71.6214 -38.5624 -38.5624 -38.2753 -38.2753 -38.2726 -38.2726 -10.8736 -10.8736 -10.3125 -10.3125 -0.4998 -0.4998 1.4438 1.4438 1.5649 1.5649 2.2287 2.2287 2.4849 2.4849 2.7991 2.7991 8.2109 8.2109 9.9285 9.9285 10.5199 10.5199 11.8757 11.8757 k = 0.0970 0.1680-0.0000 ( 4043 PWs) bands (ev): -71.6215 -71.6215 -38.5624 -38.5624 -38.2753 -38.2753 -38.2726 -38.2726 -10.8898 -10.8898 -10.3196 -10.3196 -0.5255 -0.5255 1.5170 1.5170 1.6437 1.6437 2.2567 2.2567 2.5126 2.5126 2.8171 2.8171 8.1139 8.1139 9.8291 9.8291 10.5986 10.5986 11.9252 11.9252 k = 0.0909 0.1575-0.0000 ( 4043 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2752 -38.2752 -38.2726 -38.2726 -10.9051 -10.9051 -10.3265 -10.3265 -0.5502 -0.5502 1.5887 1.5887 1.7221 1.7221 2.2834 2.2834 2.5400 2.5400 2.8339 2.8339 8.0169 8.0169 9.7306 9.7306 10.6804 10.6804 11.9663 11.9663 k = 0.0848 0.1470-0.0000 ( 4055 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2752 -38.2752 -38.2726 -38.2726 -10.9197 -10.9197 -10.3331 -10.3331 -0.5737 -0.5737 1.6586 1.6586 1.7992 1.7992 2.3089 2.3089 2.5674 2.5674 2.8496 2.8496 7.9204 7.9204 9.6334 9.6334 10.7647 10.7647 11.9953 11.9953 k = 0.0788 0.1365-0.0000 ( 4059 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2751 -38.2751 -38.2726 -38.2726 -10.9335 -10.9335 -10.3394 -10.3394 -0.5960 -0.5960 1.7261 1.7261 1.8741 1.8741 2.3334 2.3334 2.5952 2.5952 2.8640 2.8640 7.8252 7.8252 9.5384 9.5384 10.8514 10.8514 12.0098 12.0099 k = 0.0727 0.1260-0.0000 ( 4059 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2751 -38.2751 -38.2726 -38.2726 -10.9464 -10.9464 -10.3454 -10.3454 -0.6169 -0.6169 1.7906 1.7906 1.9459 1.9459 2.3567 2.3567 2.6236 2.6236 2.8773 2.8773 7.7319 7.7319 9.4461 9.4461 10.9398 10.9398 12.0108 12.0108 k = 0.0667 0.1155-0.0000 ( 4057 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2750 -38.2750 -38.2725 -38.2725 -10.9584 -10.9584 -10.3510 -10.3510 -0.6363 -0.6363 1.8517 1.8517 2.0137 2.0137 2.3789 2.3789 2.6531 2.6531 2.8893 2.8893 7.6413 7.6413 9.3572 9.3572 11.0297 11.0297 12.0011 12.0011 k = 0.0606 0.1050-0.0000 ( 4053 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2750 -38.2750 -38.2725 -38.2725 -10.9694 -10.9694 -10.3563 -10.3563 -0.6542 -0.6542 1.9087 1.9087 2.0767 2.0767 2.4000 2.4000 2.6837 2.6837 2.9002 2.9002 7.5542 7.5542 9.2725 9.2725 11.1205 11.1205 11.9842 11.9842 k = 0.0545 0.0945-0.0000 ( 4045 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2725 -38.2725 -10.9795 -10.9795 -10.3611 -10.3611 -0.6706 -0.6706 1.9609 1.9609 2.1342 2.1342 2.4200 2.4200 2.7155 2.7155 2.9098 2.9098 7.4713 7.4713 9.1928 9.1928 11.2117 11.2117 11.9633 11.9633 k = 0.0485 0.0840-0.0000 ( 4047 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2725 -38.2725 -10.9886 -10.9886 -10.3655 -10.3655 -0.6854 -0.6854 2.0080 2.0080 2.1859 2.1859 2.4386 2.4386 2.7481 2.7481 2.9183 2.9183 7.3936 7.3936 9.1187 9.1187 11.3026 11.3026 11.9407 11.9407 k = 0.0424 0.0735-0.0000 ( 4037 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2749 -38.2749 -38.2725 -38.2725 -10.9967 -10.9967 -10.3694 -10.3694 -0.6985 -0.6985 2.0493 2.0493 2.2314 2.2314 2.4558 2.4558 2.7809 2.7809 2.9256 2.9256 7.3220 7.3220 9.0512 9.0512 11.3925 11.3925 11.9181 11.9181 k = 0.0364 0.0630-0.0000 ( 4033 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -11.0037 -11.0037 -10.3728 -10.3728 -0.7100 -0.7100 2.0848 2.0848 2.2706 2.2706 2.4715 2.4715 2.8128 2.8128 2.9319 2.9319 7.2574 7.2574 8.9909 8.9909 11.4804 11.4804 11.8968 11.8968 k = 0.0303 0.0525-0.0000 ( 4029 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -11.0097 -11.0097 -10.3758 -10.3758 -0.7197 -0.7197 2.1143 2.1143 2.3036 2.3036 2.4856 2.4856 2.8427 2.8427 2.9373 2.9373 7.2007 7.2007 8.9386 8.9386 11.5648 11.5648 11.8777 11.8777 k = 0.0242 0.0420-0.0000 ( 4029 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -11.0146 -11.0146 -10.3782 -10.3782 -0.7277 -0.7277 2.1380 2.1380 2.3303 2.3303 2.4978 2.4978 2.8691 2.8691 2.9418 2.9418 7.1529 7.1529 8.8948 8.8948 11.6439 11.6439 11.8615 11.8615 k = 0.0182 0.0315-0.0000 ( 4025 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2724 -38.2724 -11.0185 -11.0185 -10.3801 -10.3801 -0.7339 -0.7339 2.1560 2.1560 2.3509 2.3509 2.5079 2.5079 2.8906 2.8906 2.9458 2.9458 7.1148 7.1148 8.8601 8.8601 11.7148 11.7148 11.8489 11.8489 k = 0.0121 0.0210-0.0000 ( 4025 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2724 -38.2724 -11.0212 -11.0212 -10.3815 -10.3815 -0.7384 -0.7384 2.1686 2.1686 2.3654 2.3654 2.5154 2.5154 2.9062 2.9062 2.9492 2.9492 7.0870 7.0870 8.8350 8.8350 11.7722 11.7722 11.8409 11.8409 k = 0.0061 0.0105-0.0000 ( 4029 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2724 -38.2724 -11.0229 -11.0229 -10.3823 -10.3823 -0.7411 -0.7411 2.1761 2.1761 2.3740 2.3740 2.5202 2.5202 2.9152 2.9152 2.9518 2.9518 7.0701 7.0701 8.8198 8.8198 11.8073 11.8073 11.8404 11.8404 k = 0.0000 0.0000 0.0000 ( 4019 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2724 -38.2724 -11.0234 -11.0234 -10.3826 -10.3826 -0.7420 -0.7420 2.1786 2.1786 2.3769 2.3769 2.5218 2.5218 2.9182 2.9182 2.9529 2.9529 7.0644 7.0644 8.8147 8.8147 11.8157 11.8157 11.8448 11.8448 k = 0.0000 0.0000 0.0000 ( 4019 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2724 -38.2724 -11.0234 -11.0234 -10.3826 -10.3826 -0.7420 -0.7420 2.1786 2.1786 2.3769 2.3769 2.5218 2.5218 2.9182 2.9182 2.9529 2.9529 7.0644 7.0644 8.8147 8.8147 11.8157 11.8157 11.8448 11.8448 k = 0.0000 0.0000 0.0117 ( 4031 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2724 -38.2724 -11.0230 -11.0230 -10.3831 -10.3831 -0.7399 -0.7399 2.1788 2.1788 2.3753 2.3753 2.5221 2.5221 2.9178 2.9178 2.9492 2.9492 7.0692 7.0692 8.8150 8.8150 11.8146 11.8146 11.8437 11.8437 k = 0.0000 0.0000 0.0234 ( 4025 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2724 -38.2724 -11.0216 -11.0216 -10.3849 -10.3849 -0.7338 -0.7338 2.1797 2.1797 2.3708 2.3708 2.5230 2.5230 2.9169 2.9169 2.9383 2.9383 7.0834 7.0834 8.8159 8.8159 11.8118 11.8118 11.8408 11.8408 k = 0.0000 0.0000 0.0351 ( 4031 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2725 -38.2725 -11.0194 -11.0194 -10.3877 -10.3877 -0.7236 -0.7236 2.1811 2.1811 2.3629 2.3629 2.5244 2.5244 2.9154 2.9154 2.9207 2.9207 7.1068 7.1068 8.8174 8.8174 11.8072 11.8072 11.8360 11.8360 k = 0.0000 0.0000 0.0468 ( 4031 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2747 -38.2747 -38.2725 -38.2725 -11.0164 -11.0164 -10.3917 -10.3917 -0.7093 -0.7093 2.1831 2.1831 2.3515 2.3515 2.5264 2.5264 2.8971 2.8971 2.9132 2.9132 7.1389 7.1389 8.8195 8.8195 11.8009 11.8009 11.8294 11.8294 k = 0.0000 0.0000 0.0585 ( 4037 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -11.0124 -11.0124 -10.3968 -10.3968 -0.6911 -0.6911 2.1857 2.1857 2.3361 2.3361 2.5290 2.5290 2.8686 2.8686 2.9105 2.9105 7.1791 7.1791 8.8221 8.8221 11.7930 11.7930 11.8212 11.8212 k = 0.0000 0.0000 0.0702 ( 4037 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -11.0077 -11.0077 -10.4029 -10.4029 -0.6690 -0.6690 2.1888 2.1888 2.3160 2.3160 2.5321 2.5321 2.8364 2.8364 2.9071 2.9071 7.2267 7.2267 8.8251 8.8251 11.7839 11.7839 11.8116 11.8116 k = 0.0000 0.0000 0.0819 ( 4055 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -11.0021 -11.0021 -10.4101 -10.4101 -0.6431 -0.6431 2.1923 2.1923 2.2906 2.2906 2.5358 2.5358 2.8020 2.8020 2.9033 2.9033 7.2808 7.2808 8.8284 8.8284 11.7736 11.7736 11.8009 11.8009 k = 0.0000 0.0000 0.0936 ( 4067 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -10.9957 -10.9957 -10.4182 -10.4182 -0.6134 -0.6134 2.1964 2.1964 2.2592 2.2592 2.5400 2.5400 2.7668 2.7668 2.8988 2.8988 7.3407 7.3407 8.8319 8.8319 11.7625 11.7625 11.7893 11.7893 k = 0.0000 0.0000 0.1053 ( 4067 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -10.9885 -10.9885 -10.4272 -10.4272 -0.5802 -0.5802 2.2007 2.2007 2.2214 2.2214 2.5446 2.5446 2.7323 2.7323 2.8939 2.8939 7.4055 7.4055 8.8354 8.8354 11.7508 11.7508 11.7771 11.7771 k = 0.0000 0.0000 0.1170 ( 4067 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -10.9807 -10.9807 -10.4371 -10.4371 -0.5436 -0.5436 2.1756 2.1756 2.2065 2.2065 2.5497 2.5497 2.6997 2.6997 2.8885 2.8885 7.4742 7.4742 8.8389 8.8389 11.7386 11.7386 11.7644 11.7644 k = 0.0000 0.0000 0.1287 ( 4067 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -10.9721 -10.9721 -10.4477 -10.4477 -0.5038 -0.5038 2.1239 2.1239 2.2118 2.2118 2.5552 2.5552 2.6697 2.6697 2.8827 2.8827 7.5459 7.5459 8.8422 8.8422 11.7263 11.7263 11.7516 11.7516 k = 0.0000 0.0000 0.1405 ( 4067 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -10.9630 -10.9630 -10.4590 -10.4590 -0.4609 -0.4609 2.0656 2.0656 2.2176 2.2176 2.5611 2.5611 2.6427 2.6427 2.8765 2.8765 7.6198 7.6198 8.8450 8.8450 11.7140 11.7140 11.7388 11.7388 k = 0.0000 0.0000 0.1522 ( 4067 PWs) bands (ev): -71.6215 -71.6215 -38.5621 -38.5621 -38.2748 -38.2748 -38.2725 -38.2725 -10.9532 -10.9532 -10.4709 -10.4709 -0.4152 -0.4152 2.0018 2.0018 2.2238 2.2238 2.5674 2.5674 2.6185 2.6185 2.8699 2.8699 7.6950 7.6950 8.8471 8.8471 11.7019 11.7019 11.7262 11.7262 k = 0.0000 0.0000 0.1639 ( 4079 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.9430 -10.9430 -10.4833 -10.4833 -0.3671 -0.3671 1.9336 1.9336 2.2303 2.2303 2.5739 2.5739 2.5971 2.5971 2.8631 2.8631 7.7707 7.7707 8.8484 8.8484 11.6902 11.6902 11.7140 11.7140 k = 0.0000 0.0000 0.1756 ( 4109 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.9324 -10.9324 -10.4961 -10.4961 -0.3169 -0.3169 1.8620 1.8620 2.2370 2.2370 2.5780 2.5780 2.5807 2.5807 2.8560 2.8560 7.8461 7.8461 8.8487 8.8487 11.6788 11.6788 11.7022 11.7022 k = 0.0000 0.0000 0.1873 ( 4091 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.9214 -10.9214 -10.5091 -10.5091 -0.2650 -0.2650 1.7884 1.7884 2.2439 2.2439 2.5610 2.5610 2.5876 2.5876 2.8488 2.8488 7.9202 7.9202 8.8478 8.8478 11.6683 11.6683 11.6914 11.6914 k = 0.0000 0.0000 0.1990 ( 4097 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.9103 -10.9103 -10.5222 -10.5222 -0.2120 -0.2120 1.7139 1.7139 2.2509 2.2509 2.5457 2.5457 2.5945 2.5945 2.8415 2.8415 7.9924 7.9924 8.8455 8.8455 11.6585 11.6585 11.6812 11.6812 k = 0.0000 0.0000 0.2107 ( 4091 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8991 -10.8991 -10.5352 -10.5352 -0.1586 -0.1586 1.6400 1.6400 2.2579 2.2579 2.5320 2.5320 2.6015 2.6015 2.8343 2.8343 8.0618 8.0618 8.8417 8.8417 11.6495 11.6495 11.6719 11.6719 k = 0.0000 0.0000 0.2224 ( 4091 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8881 -10.8881 -10.5479 -10.5479 -0.1055 -0.1055 1.5678 1.5678 2.2647 2.2647 2.5196 2.5196 2.6082 2.6082 2.8273 2.8273 8.1275 8.1275 8.8362 8.8362 11.6415 11.6415 11.6636 11.6636 k = 0.0000 0.0000 0.2341 ( 4079 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2725 -38.2725 -10.8775 -10.8775 -10.5601 -10.5601 -0.0539 -0.0539 1.4990 1.4990 2.2712 2.2712 2.5086 2.5086 2.6147 2.6147 2.8206 2.8206 8.1887 8.1887 8.8293 8.8293 11.6345 11.6345 11.6563 11.6563 k = 0.0000 0.0000 0.2458 ( 4079 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2725 -38.2725 -10.8675 -10.8675 -10.5714 -10.5714 -0.0052 -0.0052 1.4351 1.4351 2.2773 2.2773 2.4990 2.4990 2.6207 2.6207 2.8144 2.8144 8.2443 8.2443 8.8210 8.8210 11.6285 11.6285 11.6501 11.6501 k = 0.0000 0.0000 0.2575 ( 4073 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2725 -38.2725 -10.8585 -10.8585 -10.5815 -10.5815 0.0391 0.0391 1.3781 1.3781 2.2827 2.2827 2.4907 2.4907 2.6261 2.6261 2.8088 2.8088 8.2931 8.2931 8.8119 8.8119 11.6235 11.6235 11.6450 11.6450 k = 0.0000 0.0000 0.2692 ( 4085 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8509 -10.8509 -10.5900 -10.5900 0.0770 0.0770 1.3301 1.3301 2.2873 2.2873 2.4841 2.4841 2.6306 2.6306 2.8042 2.8042 8.3339 8.3339 8.8026 8.8026 11.6197 11.6197 11.6409 11.6409 k = 0.0000 0.0000 0.2809 ( 4097 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8450 -10.8450 -10.5965 -10.5965 0.1063 0.1063 1.2935 1.2935 2.2908 2.2908 2.4792 2.4792 2.6340 2.6340 2.8007 2.8007 8.3649 8.3649 8.7944 8.7944 11.6168 11.6168 11.6380 11.6380 k = 0.0000 0.0000 0.2926 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8413 -10.8413 -10.6006 -10.6006 0.1249 0.1249 1.2705 1.2705 2.2929 2.2929 2.4762 2.4762 2.6362 2.6362 2.7985 2.7985 8.3845 8.3845 8.7887 8.7887 11.6152 11.6152 11.6363 11.6363 k = 0.0000 0.0000 0.3043 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8401 -10.8401 -10.6020 -10.6020 0.1313 0.1313 1.2626 1.2626 2.2937 2.2937 2.4751 2.4751 2.6369 2.6369 2.7977 2.7977 8.3912 8.3912 8.7866 8.7866 11.6146 11.6146 11.6357 11.6357 k = 0.0000 0.0000 0.3043 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8401 -10.8401 -10.6020 -10.6020 0.1313 0.1313 1.2626 1.2626 2.2937 2.2937 2.4751 2.4751 2.6369 2.6369 2.7977 2.7977 8.3912 8.3912 8.7866 8.7866 11.6146 11.6146 11.6357 11.6357 k = 0.0104 0.0060 0.3043 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8396 -10.8396 -10.6016 -10.6016 0.1313 0.1313 1.2623 1.2623 2.2918 2.2918 2.4731 2.4731 2.6351 2.6351 2.7957 2.7957 8.3944 8.3944 8.7918 8.7918 11.6131 11.6131 11.6350 11.6350 k = 0.0208 0.0120 0.3043 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8381 -10.8381 -10.6005 -10.6005 0.1313 0.1313 1.2613 1.2613 2.2860 2.2860 2.4668 2.4668 2.6298 2.6298 2.7899 2.7899 8.4037 8.4037 8.8070 8.8070 11.6045 11.6045 11.6372 11.6372 k = 0.0312 0.0180 0.3043 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8357 -10.8357 -10.5987 -10.5987 0.1312 0.1312 1.2596 1.2596 2.2763 2.2763 2.4563 2.4563 2.6211 2.6211 2.7805 2.7805 8.4189 8.4189 8.8323 8.8323 11.5859 11.5859 11.6458 11.6458 k = 0.0417 0.0241 0.3043 ( 4088 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8324 -10.8324 -10.5962 -10.5962 0.1310 0.1310 1.2570 1.2570 2.2627 2.2627 2.4416 2.4416 2.6094 2.6094 2.7679 2.7679 8.4396 8.4396 8.8671 8.8671 11.5592 11.5592 11.6596 11.6596 k = 0.0521 0.0301 0.3043 ( 4086 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8281 -10.8281 -10.5929 -10.5929 0.1307 0.1307 1.2535 1.2535 2.2452 2.2452 2.4226 2.4226 2.5951 2.5951 2.7525 2.7525 8.4653 8.4653 8.9110 8.9110 11.5260 11.5260 11.6778 11.6778 k = 0.0625 0.0361 0.3043 ( 4074 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8228 -10.8228 -10.5890 -10.5890 0.1301 0.1301 1.2487 1.2487 2.2236 2.2236 2.3996 2.3996 2.5785 2.5785 2.7351 2.7351 8.4952 8.4952 8.9634 8.9634 11.4879 11.4879 11.7000 11.7000 k = 0.0729 0.0421 0.3043 ( 4078 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8167 -10.8167 -10.5844 -10.5844 0.1293 0.1293 1.2424 1.2424 2.1982 2.1982 2.3728 2.3728 2.5597 2.5597 2.7163 2.7163 8.5283 8.5283 9.0236 9.0236 11.4457 11.4457 11.7257 11.7257 k = 0.0833 0.0481 0.3043 ( 4078 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8096 -10.8096 -10.5792 -10.5792 0.1280 0.1280 1.2343 1.2343 2.1693 2.1693 2.3427 2.3427 2.5391 2.5391 2.6966 2.6966 8.5638 8.5638 9.0906 9.0906 11.4002 11.4002 11.7548 11.7548 k = 0.0938 0.0541 0.3043 ( 4070 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2750 -38.2750 -38.2726 -38.2726 -10.8017 -10.8017 -10.5732 -10.5732 0.1262 0.1262 1.2240 1.2240 2.1371 2.1371 2.3096 2.3096 2.5168 2.5168 2.6766 2.6766 8.6005 8.6005 9.1636 9.1636 11.3524 11.3524 11.7867 11.7867 k = 0.1042 0.0601 0.3043 ( 4062 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2750 -38.2750 -38.2726 -38.2726 -10.7929 -10.7929 -10.5667 -10.5667 0.1238 0.1238 1.2110 1.2110 2.1025 2.1025 2.2740 2.2740 2.4931 2.4931 2.6566 2.6566 8.6373 8.6373 9.2413 9.2413 11.3023 11.3023 11.8196 11.8196 k = 0.1146 0.0662 0.3043 ( 4066 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2750 -38.2750 -38.2726 -38.2726 -10.7833 -10.7833 -10.5596 -10.5596 0.1205 0.1205 1.1947 1.1947 2.0663 2.0663 2.2364 2.2364 2.4682 2.4682 2.6369 2.6369 8.6727 8.6727 9.3226 9.3226 11.2501 11.2501 11.7794 11.7794 k = 0.1250 0.0722 0.3043 ( 4058 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2751 -38.2751 -38.2726 -38.2726 -10.7729 -10.7729 -10.5519 -10.5519 0.1163 0.1163 1.1746 1.1746 2.0294 2.0294 2.1972 2.1972 2.4424 2.4424 2.6175 2.6175 8.7057 8.7057 9.4059 9.4059 11.1959 11.1959 11.7145 11.7145 k = 0.1354 0.0782 0.3043 ( 4058 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2751 -38.2751 -38.2726 -38.2726 -10.7618 -10.7618 -10.5437 -10.5437 0.1109 0.1109 1.1501 1.1501 1.9929 1.9929 2.1569 2.1569 2.4162 2.4162 2.5984 2.5984 8.7350 8.7350 9.4896 9.4896 11.1397 11.1397 11.6614 11.6614 k = 0.1458 0.0842 0.3043 ( 4058 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2752 -38.2752 -38.2726 -38.2726 -10.7499 -10.7499 -10.5349 -10.5349 0.1042 0.1042 1.1208 1.1208 1.9579 1.9579 2.1161 2.1161 2.3897 2.3897 2.5796 2.5796 8.7596 8.7596 9.5716 9.5716 11.0821 11.0821 11.6216 11.6216 k = 0.1562 0.0902 0.3043 ( 4062 PWs) bands (ev): -71.6215 -71.6215 -38.5624 -38.5624 -38.2752 -38.2752 -38.2726 -38.2726 -10.7373 -10.7373 -10.5257 -10.5257 0.0959 0.0959 1.0862 1.0862 1.9250 1.9250 2.0755 2.0755 2.3632 2.3632 2.5609 2.5609 8.7784 8.7784 9.6496 9.6496 11.0243 11.0243 11.5955 11.5955 k = 0.1667 0.0962 0.3043 ( 4066 PWs) bands (ev): -71.6215 -71.6215 -38.5624 -38.5624 -38.2753 -38.2753 -38.2726 -38.2726 -10.7241 -10.7241 -10.5161 -10.5161 0.0859 0.0859 1.0464 1.0464 1.8947 1.8947 2.0357 2.0357 2.3368 2.3368 2.5424 2.5424 8.7910 8.7910 9.7211 9.7211 10.9680 10.9680 11.5828 11.5828 k = 0.1771 0.1022 0.3043 ( 4062 PWs) bands (ev): -71.6215 -71.6215 -38.5624 -38.5624 -38.2753 -38.2753 -38.2726 -38.2726 -10.7103 -10.7103 -10.5061 -10.5061 0.0740 0.0740 1.0012 1.0012 1.8672 1.8672 1.9977 1.9977 2.3107 2.3107 2.5240 2.5240 8.7968 8.7968 9.7831 9.7831 10.9153 10.9153 11.5825 11.5825 k = 0.1875 0.1083 0.3043 ( 4058 PWs) bands (ev): -71.6215 -71.6215 -38.5625 -38.5625 -38.2754 -38.2754 -38.2726 -38.2726 -10.6959 -10.6959 -10.4957 -10.4957 0.0600 0.0600 0.9512 0.9512 1.8421 1.8421 1.9624 1.9624 2.2848 2.2848 2.5057 2.5057 8.7958 8.7958 9.8328 9.8328 10.8679 10.8679 11.5926 11.5927 k = 0.1979 0.1143 0.3043 ( 4056 PWs) bands (ev): -71.6214 -71.6214 -38.5625 -38.5625 -38.2755 -38.2755 -38.2726 -38.2726 -10.6810 -10.6810 -10.4850 -10.4850 0.0437 0.0437 0.8968 0.8968 1.8188 1.8188 1.9308 1.9308 2.2594 2.2594 2.4875 2.4875 8.7881 8.7881 9.8676 9.8676 10.8274 10.8274 11.6106 11.6106 k = 0.2083 0.1203 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5625 -38.5625 -38.2755 -38.2755 -38.2726 -38.2726 -10.6657 -10.6657 -10.4740 -10.4740 0.0252 0.0252 0.8386 0.8386 1.7964 1.7964 1.9040 1.9040 2.2344 2.2344 2.4694 2.4694 8.7740 8.7740 9.8861 9.8861 10.7941 10.7941 11.6323 11.6323 k = 0.2188 0.1263 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5626 -38.5626 -38.2756 -38.2756 -38.2726 -38.2726 -10.6500 -10.6500 -10.4629 -10.4629 0.0041 0.0041 0.7775 0.7775 1.7742 1.7742 1.8826 1.8826 2.2099 2.2099 2.4515 2.4515 8.7541 8.7541 9.8884 9.8884 10.7674 10.7674 11.6522 11.6522 k = 0.2292 0.1323 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5626 -38.5626 -38.2757 -38.2757 -38.2726 -38.2726 -10.6339 -10.6339 -10.4515 -10.4515 -0.0194 -0.0194 0.7141 0.7141 1.7521 1.7521 1.8666 1.8666 2.1861 2.1861 2.4338 2.4338 8.7291 8.7291 9.8761 9.8761 10.7454 10.7454 11.6644 11.6644 k = 0.2396 0.1383 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2758 -38.2758 -38.2726 -38.2726 -10.6175 -10.6175 -10.4401 -10.4401 -0.0453 -0.0453 0.6491 0.6491 1.7305 1.7305 1.8553 1.8553 2.1629 2.1629 2.4163 2.4163 8.6997 8.6997 9.8516 9.8516 10.7257 10.7257 11.6641 11.6641 k = 0.2500 0.1443 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2758 -38.2758 -38.2726 -38.2726 -10.6009 -10.6009 -10.4286 -10.4286 -0.0735 -0.0735 0.5833 0.5833 1.7100 1.7100 1.8478 1.8478 2.1405 2.1405 2.3992 2.3992 8.6666 8.6666 9.8179 9.8179 10.7063 10.7063 11.6500 11.6500 k = 0.2604 0.1504 0.3043 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2759 -38.2759 -38.2727 -38.2727 -10.5841 -10.5841 -10.4171 -10.4171 -0.1040 -0.1040 0.5171 0.5171 1.6913 1.6913 1.8431 1.8431 2.1189 2.1189 2.3826 2.3826 8.6305 8.6305 9.7779 9.7779 10.6854 10.6854 11.6235 11.6235 k = 0.2708 0.1564 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2760 -38.2760 -38.2727 -38.2727 -10.5673 -10.5673 -10.4056 -10.4056 -0.1365 -0.1365 0.4513 0.4513 1.6746 1.6746 1.8405 1.8405 2.0982 2.0982 2.3664 2.3664 8.5922 8.5922 9.7337 9.7337 10.6622 10.6622 11.5875 11.5875 k = 0.2812 0.1624 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2760 -38.2760 -38.2727 -38.2727 -10.5504 -10.5504 -10.3942 -10.3942 -0.1707 -0.1707 0.3861 0.3861 1.6603 1.6603 1.8394 1.8394 2.0785 2.0785 2.3508 2.3508 8.5522 8.5522 9.6872 9.6872 10.6362 10.6362 11.5447 11.5447 k = 0.2917 0.1684 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2761 -38.2761 -38.2727 -38.2727 -10.5335 -10.5335 -10.3830 -10.3830 -0.2064 -0.2064 0.3222 0.3222 1.6482 1.6482 1.8393 1.8393 2.0600 2.0600 2.3358 2.3358 8.5111 8.5111 9.6397 9.6397 10.6076 10.6076 11.4973 11.4973 k = 0.3021 0.1744 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2762 -38.2762 -38.2727 -38.2727 -10.5167 -10.5167 -10.3721 -10.3721 -0.2433 -0.2433 0.2598 0.2598 1.6383 1.6383 1.8398 1.8398 2.0426 2.0426 2.3215 2.3215 8.4695 8.4695 9.5923 9.5923 10.5764 10.5764 11.4472 11.4472 k = 0.3125 0.1804 0.3043 ( 4056 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2762 -38.2762 -38.2727 -38.2727 -10.5001 -10.5001 -10.3614 -10.3614 -0.2810 -0.2810 0.1992 0.1992 1.6304 1.6304 1.8407 1.8407 2.0264 2.0264 2.3081 2.3081 8.4279 8.4279 9.5458 9.5458 10.5432 10.5432 11.3956 11.3956 k = 0.3229 0.1864 0.3043 ( 4044 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2763 -38.2763 -38.2726 -38.2726 -10.4837 -10.4837 -10.3510 -10.3510 -0.3192 -0.3192 0.1408 0.1408 1.6243 1.6243 1.8418 1.8418 2.0116 2.0116 2.2954 2.2954 8.3865 8.3865 9.5007 9.5007 10.5084 10.5084 11.3437 11.3437 k = 0.3333 0.1925 0.3043 ( 4048 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2763 -38.2763 -38.2727 -38.2727 -10.4677 -10.4677 -10.3410 -10.3410 -0.3574 -0.3574 0.0848 0.0848 1.6198 1.6198 1.8429 1.8429 1.9980 1.9980 2.2837 2.2837 8.3459 8.3459 9.4574 9.4574 10.4726 10.4726 11.2921 11.2921 k = 0.3438 0.1985 0.3043 ( 4056 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2764 -38.2764 -38.2727 -38.2727 -10.4520 -10.4520 -10.3315 -10.3315 -0.3954 -0.3954 0.0314 0.0314 1.6165 1.6165 1.8439 1.8439 1.9858 1.9858 2.2728 2.2728 8.3063 8.3063 9.4163 9.4163 10.4362 10.4362 11.2418 11.2418 k = 0.3542 0.2045 0.3043 ( 4052 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2765 -38.2765 -38.2727 -38.2727 -10.4367 -10.4367 -10.3225 -10.3225 -0.4327 -0.4327 -0.0192 -0.0192 1.6142 1.6142 1.8448 1.8448 1.9749 1.9749 2.2630 2.2630 8.2680 8.2680 9.3775 9.3775 10.3996 10.3996 11.1930 11.1930 k = 0.3646 0.2105 0.3043 ( 4052 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2765 -38.2765 -38.2727 -38.2727 -10.4220 -10.4220 -10.3140 -10.3140 -0.4691 -0.4691 -0.0669 -0.0669 1.6126 1.6126 1.8457 1.8457 1.9652 1.9652 2.2541 2.2541 8.2313 8.2313 9.3414 9.3414 10.3634 10.3634 11.1463 11.1463 k = 0.3750 0.2165 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2766 -38.2766 -38.2727 -38.2727 -10.4079 -10.4079 -10.3061 -10.3061 -0.5041 -0.5041 -0.1115 -0.1115 1.6115 1.6115 1.8466 1.8466 1.9565 1.9565 2.2461 2.2461 8.1965 8.1965 9.3079 9.3079 10.3281 10.3281 11.1021 11.1021 k = 0.3854 0.2225 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2766 -38.2766 -38.2727 -38.2727 -10.3945 -10.3945 -10.2989 -10.2989 -0.5375 -0.5375 -0.1528 -0.1528 1.6108 1.6108 1.8477 1.8477 1.9488 1.9488 2.2391 2.2391 8.1637 8.1637 9.2771 9.2771 10.2939 10.2939 11.0605 11.0605 k = 0.3958 0.2285 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2767 -38.2767 -38.2727 -38.2727 -10.3817 -10.3817 -10.2923 -10.2923 -0.5690 -0.5690 -0.1909 -0.1909 1.6102 1.6102 1.8490 1.8490 1.9419 1.9419 2.2331 2.2331 8.1332 8.1332 9.2491 9.2491 10.2613 10.2613 11.0220 11.0220 k = 0.4062 0.2345 0.3043 ( 4066 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2767 -38.2767 -38.2727 -38.2727 -10.3698 -10.3698 -10.2864 -10.2864 -0.5983 -0.5983 -0.2256 -0.2256 1.6096 1.6096 1.8507 1.8507 1.9356 1.9356 2.2278 2.2278 8.1050 8.1050 9.2239 9.2239 10.2306 10.2306 10.9865 10.9865 k = 0.4167 0.2406 0.3043 ( 4078 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2768 -38.2768 -38.2727 -38.2727 -10.3588 -10.3588 -10.2813 -10.2813 -0.6251 -0.6251 -0.2568 -0.2568 1.6090 1.6090 1.8527 1.8527 1.9298 1.9298 2.2234 2.2234 8.0794 8.0794 9.2014 9.2014 10.2022 10.2022 10.9544 10.9544 k = 0.4271 0.2466 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2768 -38.2768 -38.2727 -38.2727 -10.3487 -10.3487 -10.2768 -10.2768 -0.6493 -0.6493 -0.2845 -0.2845 1.6083 1.6083 1.8552 1.8552 1.9244 1.9244 2.2196 2.2196 8.0566 8.0566 9.1818 9.1818 10.1764 10.1764 10.9259 10.9259 k = 0.4375 0.2526 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2768 -38.2768 -38.2727 -38.2727 -10.3397 -10.3397 -10.2731 -10.2731 -0.6707 -0.6707 -0.3087 -0.3087 1.6077 1.6077 1.8580 1.8580 1.9193 1.9193 2.2166 2.2166 8.0365 8.0365 9.1649 9.1649 10.1534 10.1534 10.9009 10.9009 k = 0.4479 0.2586 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3318 -10.3318 -10.2701 -10.2701 -0.6891 -0.6891 -0.3291 -0.3291 1.6069 1.6069 1.8611 1.8611 1.9146 1.9146 2.2141 2.2141 8.0193 8.0193 9.1507 9.1507 10.1336 10.1336 10.8795 10.8795 k = 0.4583 0.2646 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3251 -10.3251 -10.2678 -10.2678 -0.7043 -0.7043 -0.3460 -0.3460 1.6063 1.6063 1.8643 1.8643 1.9101 1.9101 2.2122 2.2122 8.0052 8.0052 9.1392 9.1392 10.1170 10.1170 10.8620 10.8620 k = 0.4688 0.2706 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3197 -10.3197 -10.2661 -10.2661 -0.7162 -0.7162 -0.3591 -0.3591 1.6057 1.6057 1.8675 1.8675 1.9061 1.9061 2.2107 2.2107 7.9941 7.9941 9.1302 9.1302 10.1040 10.1040 10.8483 10.8483 k = 0.4792 0.2766 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3158 -10.3158 -10.2650 -10.2650 -0.7248 -0.7248 -0.3685 -0.3685 1.6052 1.6052 1.8704 1.8704 1.9027 1.9027 2.2097 2.2097 7.9862 7.9862 9.1239 9.1239 10.0945 10.0945 10.8385 10.8385 k = 0.4896 0.2827 0.3043 ( 4066 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3134 -10.3134 -10.2643 -10.2643 -0.7300 -0.7300 -0.3741 -0.3741 1.6049 1.6049 1.8725 1.8725 1.9003 1.9003 2.2092 2.2092 7.9814 7.9814 9.1201 9.1201 10.0888 10.0888 10.8326 10.8326 k = 0.5000 0.2887 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3126 -10.3126 -10.2641 -10.2641 -0.7317 -0.7317 -0.3760 -0.3760 1.6048 1.6048 1.8733 1.8733 1.8994 1.8994 2.2090 2.2090 7.9798 7.9798 9.1188 9.1188 10.0869 10.0869 10.8306 10.8306 k = 0.5000 0.2887 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3126 -10.3126 -10.2641 -10.2641 -0.7317 -0.7317 -0.3760 -0.3760 1.6048 1.6048 1.8733 1.8733 1.8994 1.8994 2.2090 2.2090 7.9798 7.9798 9.1188 9.1188 10.0869 10.0869 10.8306 10.8306 k = 0.4940 0.2990 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3124 -10.3124 -10.2640 -10.2640 -0.7307 -0.7307 -0.3751 -0.3751 1.6008 1.6008 1.8499 1.8499 1.9202 1.9202 2.2096 2.2096 7.9839 7.9839 9.1222 9.1222 10.0896 10.0896 10.8339 10.8339 k = 0.4881 0.3093 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3118 -10.3118 -10.2636 -10.2636 -0.7278 -0.7278 -0.3726 -0.3726 1.5888 1.5888 1.8145 1.8145 1.9476 1.9476 2.2113 2.2113 7.9964 7.9964 9.1325 9.1325 10.0977 10.0977 10.8436 10.8436 k = 0.4821 0.3196 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3109 -10.3109 -10.2630 -10.2630 -0.7228 -0.7228 -0.3684 -0.3684 1.5687 1.5687 1.7762 1.7762 1.9730 1.9730 2.2142 2.2142 8.0168 8.0168 9.1493 9.1493 10.1112 10.1112 10.8599 10.8599 k = 0.4762 0.3299 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3097 -10.3097 -10.2621 -10.2621 -0.7159 -0.7159 -0.3625 -0.3625 1.5409 1.5409 1.7356 1.7356 1.9960 1.9960 2.2180 2.2180 8.0449 8.0449 9.1724 9.1724 10.1298 10.1298 10.8828 10.8828 k = 0.4702 0.3402 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3081 -10.3081 -10.2609 -10.2609 -0.7070 -0.7070 -0.3549 -0.3549 1.5055 1.5055 1.6931 1.6931 2.0167 2.0167 2.2227 2.2227 8.0802 8.0802 9.2012 9.2012 10.1532 10.1532 10.9126 10.9126 k = 0.4643 0.3505 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3061 -10.3061 -10.2596 -10.2596 -0.6961 -0.6961 -0.3457 -0.3457 1.4630 1.4630 1.6489 1.6489 2.0352 2.0352 2.2281 2.2281 8.1219 8.1219 9.2350 9.2350 10.1812 10.1812 10.9493 10.9493 k = 0.4583 0.3608 0.3043 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3039 -10.3039 -10.2580 -10.2580 -0.6833 -0.6833 -0.3349 -0.3349 1.4142 1.4142 1.6030 1.6030 2.0518 2.0518 2.2340 2.2340 8.1695 8.1695 9.2733 9.2733 10.2131 10.2131 10.9932 10.9932 k = 0.4524 0.3712 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3013 -10.3013 -10.2563 -10.2563 -0.6686 -0.6686 -0.3226 -0.3226 1.3598 1.3598 1.5554 1.5554 2.0668 2.0668 2.2403 2.2403 8.2221 8.2221 9.3152 9.3152 10.2481 10.2481 11.0444 11.0444 k = 0.4464 0.3815 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2727 -38.2727 -10.2985 -10.2985 -10.2543 -10.2543 -0.6520 -0.6520 -0.3086 -0.3086 1.3007 1.3007 1.5061 1.5061 2.0804 2.0804 2.2468 2.2468 8.2790 8.2790 9.3598 9.3598 10.2849 10.2849 11.1030 11.1030 k = 0.4405 0.3918 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2728 -38.2728 -10.2954 -10.2954 -10.2523 -10.2523 -0.6335 -0.6335 -0.2932 -0.2932 1.2377 1.2377 1.4550 1.4550 2.0928 2.0928 2.2533 2.2533 8.3393 8.3393 9.4064 9.4064 10.3219 10.3219 11.1691 11.1691 k = 0.4345 0.4021 0.3043 ( 4058 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2727 -38.2727 -10.2921 -10.2921 -10.2501 -10.2501 -0.6132 -0.6132 -0.2764 -0.2764 1.1717 1.1717 1.4023 1.4023 2.1043 2.1043 2.2599 2.2599 8.4022 8.4022 9.4542 9.4542 10.3570 10.3570 11.2427 11.2427 k = 0.4286 0.4124 0.3043 ( 4058 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2728 -38.2728 -10.2886 -10.2886 -10.2479 -10.2479 -0.5910 -0.5910 -0.2582 -0.2582 1.1032 1.1032 1.3483 1.3483 2.1151 2.1151 2.2663 2.2663 8.4670 8.4670 9.5023 9.5023 10.3876 10.3876 11.3235 11.3235 k = 0.4226 0.4227 0.3043 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2728 -38.2728 -10.2849 -10.2849 -10.2456 -10.2456 -0.5670 -0.5670 -0.2387 -0.2387 1.0329 1.0329 1.2932 1.2932 2.1251 2.1251 2.2725 2.2725 8.5330 8.5330 9.5501 9.5501 10.4106 10.4106 11.4114 11.4114 k = 0.4167 0.4330 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2728 -38.2728 -10.2810 -10.2810 -10.2432 -10.2432 -0.5412 -0.5412 -0.2180 -0.2180 0.9615 0.9615 1.2373 1.2373 2.1346 2.1346 2.2785 2.2785 8.5995 8.5995 9.5968 9.5968 10.4235 10.4235 11.5057 11.5057 k = 0.4107 0.4433 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2770 -38.2770 -38.2728 -38.2728 -10.2770 -10.2770 -10.2409 -10.2409 -0.5138 -0.5138 -0.1963 -0.1963 0.8894 0.8894 1.1812 1.1812 2.1436 2.1436 2.2841 2.2841 8.6659 8.6659 9.6421 9.6421 10.4241 10.4241 11.6058 11.6058 k = 0.4048 0.4536 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2728 -38.2728 -10.2730 -10.2730 -10.2387 -10.2387 -0.4847 -0.4847 -0.1736 -0.1736 0.8171 0.8171 1.1252 1.1252 2.1522 2.1522 2.2894 2.2894 8.7318 8.7318 9.6853 9.6853 10.4116 10.4116 11.7107 11.7107 k = 0.3988 0.4639 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2728 -38.2728 -10.2688 -10.2688 -10.2365 -10.2365 -0.4540 -0.4540 -0.1503 -0.1503 0.7452 0.7452 1.0698 1.0698 2.1604 2.1604 2.2943 2.2943 8.7968 8.7968 9.7260 9.7260 10.3867 10.3867 11.8193 11.8193 k = 0.3929 0.4743 0.3043 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2728 -38.2728 -10.2647 -10.2647 -10.2345 -10.2345 -0.4218 -0.4218 -0.1265 -0.1265 0.6740 0.6740 1.0154 1.0154 2.1681 2.1681 2.2987 2.2987 8.8604 8.8604 9.7641 9.7641 10.3511 10.3511 11.9301 11.9301 k = 0.3869 0.4846 0.3043 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2728 -38.2728 -10.2606 -10.2606 -10.2327 -10.2327 -0.3882 -0.3882 -0.1025 -0.1025 0.6041 0.6041 0.9628 0.9628 2.1753 2.1753 2.3028 2.3028 8.9222 8.9222 9.7991 9.7991 10.3074 10.3074 12.0408 12.0408 k = 0.3810 0.4949 0.3043 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2728 -38.2728 -10.2566 -10.2566 -10.2311 -10.2311 -0.3533 -0.3533 -0.0788 -0.0788 0.5360 0.5360 0.9124 0.9124 2.1821 2.1821 2.3064 2.3064 8.9817 8.9817 9.8307 9.8307 10.2580 10.2580 12.1484 12.1484 k = 0.3750 0.5052 0.3043 ( 4080 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2526 -10.2526 -10.2297 -10.2297 -0.3173 -0.3173 -0.0558 -0.0558 0.4703 0.4703 0.8649 0.8649 2.1884 2.1884 2.3096 2.3096 9.0385 9.0385 9.8588 9.8588 10.2056 10.2056 12.2471 12.2471 k = 0.3690 0.5155 0.3043 ( 4080 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2488 -10.2488 -10.2287 -10.2287 -0.2803 -0.2803 -0.0344 -0.0344 0.4076 0.4076 0.8210 0.8210 2.1941 2.1941 2.3123 2.3123 9.0918 9.0918 9.8833 9.8833 10.1526 10.1526 12.3218 12.3218 k = 0.3631 0.5258 0.3043 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2452 -10.2452 -10.2279 -10.2279 -0.2428 -0.2428 -0.0156 -0.0156 0.3490 0.3490 0.7816 0.7816 2.1991 2.1991 2.3145 2.3145 9.1408 9.1408 9.9040 9.9040 10.1014 10.1014 12.3430 12.3430 k = 0.3571 0.5361 0.3043 ( 4076 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2418 -10.2418 -10.2276 -10.2276 -0.2052 -0.2052 -0.0007 -0.0007 0.2959 0.2959 0.7475 0.7475 2.2033 2.2033 2.3163 2.3163 9.1842 9.1842 9.9208 9.9208 10.0545 10.0545 12.3266 12.3266 k = 0.3512 0.5464 0.3043 ( 4084 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2386 -10.2386 -10.2278 -10.2278 -0.1685 -0.1685 0.0082 0.0082 0.2506 0.2506 0.7197 0.7197 2.2068 2.2068 2.3177 2.3177 9.2206 9.2206 9.9335 9.9335 10.0142 10.0142 12.3045 12.3045 k = 0.3452 0.5567 0.3043 ( 4084 PWs) bands (ev): -71.6214 -71.6214 -38.5635 -38.5635 -38.2771 -38.2771 -38.2729 -38.2729 -10.2358 -10.2358 -10.2284 -10.2284 -0.1345 -0.1345 0.0092 0.0092 0.2162 0.2162 0.6991 0.6991 2.2094 2.2094 2.3187 2.3187 9.2482 9.2482 9.9418 9.9418 9.9837 9.9837 12.2867 12.2867 k = 0.3393 0.5670 0.3043 ( 4092 PWs) bands (ev): -71.6214 -71.6214 -38.5635 -38.5635 -38.2771 -38.2771 -38.2729 -38.2729 -10.2333 -10.2333 -10.2295 -10.2295 -0.1072 -0.1072 0.0031 0.0031 0.1955 0.1955 0.6864 0.6864 2.2110 2.2110 2.3192 2.3192 9.2654 9.2654 9.9447 9.9447 9.9665 9.9665 12.2756 12.2756 k = 0.3333 0.5774 0.3043 ( 4110 PWs) bands (ev): -71.6214 -71.6214 -38.5635 -38.5635 -38.2772 -38.2772 -38.2729 -38.2729 -10.2312 -10.2312 -10.2311 -10.2311 -0.0957 -0.0957 -0.0017 -0.0017 0.1889 0.1889 0.6822 0.6822 2.2115 2.2115 2.3194 2.3194 9.2712 9.2712 9.9436 9.9436 9.9624 9.9624 12.2719 12.2719 k = 0.3333 0.5774 0.3043 ( 4110 PWs) bands (ev): -71.6214 -71.6214 -38.5635 -38.5635 -38.2772 -38.2772 -38.2729 -38.2729 -10.2312 -10.2312 -10.2311 -10.2311 -0.0957 -0.0957 -0.0017 -0.0017 0.1889 0.1889 0.6822 0.6822 2.2115 2.2115 2.3194 2.3194 9.2712 9.2712 9.9436 9.9436 9.9624 9.9624 12.2719 12.2719 k = 0.3273 0.5669 0.3043 ( 4088 PWs) bands (ev): -71.6214 -71.6214 -38.5635 -38.5635 -38.2771 -38.2771 -38.2729 -38.2729 -10.2334 -10.2334 -10.2294 -10.2294 -0.1074 -0.1074 0.0037 0.0037 0.1952 0.1952 0.6865 0.6865 2.2109 2.2109 2.3192 2.3192 9.2655 9.2655 9.9457 9.9457 9.9656 9.9656 12.2756 12.2756 k = 0.3212 0.5564 0.3043 ( 4080 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2363 -10.2363 -10.2281 -10.2281 -0.1343 -0.1343 0.0126 0.0126 0.2136 0.2136 0.6990 0.6990 2.2092 2.2092 2.3187 2.3187 9.2498 9.2498 9.9466 9.9466 9.9792 9.9792 12.2865 12.2865 k = 0.3152 0.5459 0.3043 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2399 -10.2399 -10.2272 -10.2272 -0.1661 -0.1661 0.0173 0.0173 0.2427 0.2427 0.7189 0.7189 2.2062 2.2062 2.3178 2.3178 9.2264 9.2264 9.9433 9.9433 10.0047 10.0047 12.3035 12.3035 k = 0.3091 0.5354 0.3043 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2442 -10.2442 -10.2269 -10.2269 -0.1985 -0.1985 0.0168 0.0168 0.2801 0.2801 0.7450 0.7450 2.2019 2.2019 2.3165 2.3165 9.1977 9.1977 9.9375 9.9375 10.0385 10.0385 12.3248 12.3248 k = 0.3030 0.5249 0.3043 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2492 -10.2492 -10.2272 -10.2272 -0.2295 -0.2295 0.0127 0.0127 0.3233 0.3233 0.7764 0.7764 2.1965 2.1965 2.3148 2.3148 9.1661 9.1661 9.9304 9.9304 10.0777 10.0777 12.3467 12.3467 k = 0.2970 0.5144 0.3043 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2550 -10.2550 -10.2280 -10.2280 -0.2582 -0.2582 0.0068 0.0068 0.3704 0.3704 0.8122 0.8122 2.1900 2.1900 2.3128 2.3128 9.1331 9.1331 9.9227 9.9227 10.1206 10.1206 12.3620 12.3620 k = 0.2909 0.5039 0.3043 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2614 -10.2614 -10.2294 -10.2294 -0.2839 -0.2839 0.0007 0.0007 0.4203 0.4203 0.8514 0.8514 2.1824 2.1824 2.3102 2.3102 9.1000 9.1000 9.9150 9.9150 10.1658 10.1658 12.3599 12.3599 k = 0.2848 0.4934 0.3043 ( 4066 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2728 -38.2728 -10.2687 -10.2687 -10.2314 -10.2314 -0.3065 -0.3065 -0.0047 -0.0047 0.4720 0.4720 0.8935 0.8935 2.1739 2.1739 2.3073 2.3073 9.0677 9.0677 9.9078 9.9078 10.2123 10.2123 12.3376 12.3376 k = 0.2788 0.4829 0.3043 ( 4058 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2728 -38.2728 -10.2767 -10.2767 -10.2341 -10.2341 -0.3257 -0.3257 -0.0085 -0.0085 0.5250 0.5250 0.9379 0.9379 2.1645 2.1645 2.3039 2.3039 9.0369 9.0369 9.9015 9.9015 10.2593 10.2593 12.3029 12.3029 k = 0.2727 0.4724 0.3043 ( 4058 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.2855 -10.2855 -10.2373 -10.2373 -0.3415 -0.3415 -0.0102 -0.0102 0.5790 0.5790 0.9841 0.9841 2.1544 2.1544 2.3000 2.3000 9.0079 9.0079 9.8965 9.8965 10.3062 10.3062 12.2635 12.2635 k = 0.2667 0.4619 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.2950 -10.2950 -10.2412 -10.2412 -0.3537 -0.3537 -0.0093 -0.0093 0.6336 0.6336 1.0318 1.0318 2.1438 2.1438 2.2956 2.2956 8.9810 8.9810 9.8931 9.8931 10.3527 10.3527 12.2230 12.2230 k = 0.2606 0.4514 0.3043 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3053 -10.3053 -10.2458 -10.2458 -0.3624 -0.3624 -0.0056 -0.0056 0.6885 0.6885 1.0805 1.0805 2.1327 2.1327 2.2909 2.2909 8.9565 8.9565 9.8917 9.8917 10.3985 10.3985 12.1832 12.1832 k = 0.2545 0.4409 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3163 -10.3163 -10.2509 -10.2509 -0.3676 -0.3676 0.0012 0.0012 0.7435 0.7435 1.1301 1.1301 2.1215 2.1215 2.2857 2.2857 8.9345 8.9345 9.8925 9.8925 10.4432 10.4432 12.1446 12.1446 k = 0.2485 0.4304 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2768 -38.2768 -38.2728 -38.2728 -10.3280 -10.3280 -10.2567 -10.2567 -0.3694 -0.3694 0.0112 0.0112 0.7984 0.7984 1.1801 1.1801 2.1102 2.1102 2.2803 2.2803 8.9150 8.9150 9.8956 9.8956 10.4868 10.4868 12.1072 12.1072 k = 0.2424 0.4199 0.3043 ( 4056 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2768 -38.2768 -38.2728 -38.2728 -10.3404 -10.3404 -10.2631 -10.2631 -0.3678 -0.3678 0.0245 0.0245 0.8531 0.8531 1.2305 1.2305 2.0990 2.0990 2.2747 2.2747 8.8981 8.8981 9.9014 9.9014 10.5292 10.5292 12.0700 12.0700 k = 0.2364 0.4094 0.3043 ( 4046 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2767 -38.2767 -38.2728 -38.2728 -10.3535 -10.3535 -10.2701 -10.2701 -0.3630 -0.3630 0.0413 0.0413 0.9072 0.9072 1.2809 1.2809 2.0882 2.0882 2.2689 2.2689 8.8837 8.8837 9.9098 9.9098 10.5703 10.5703 12.0306 12.0306 k = 0.2303 0.3989 0.3043 ( 4054 PWs) bands (ev): -71.6214 -71.6214 -38.5632 -38.5632 -38.2767 -38.2767 -38.2728 -38.2728 -10.3671 -10.3671 -10.2777 -10.2777 -0.3551 -0.3551 0.0614 0.0614 0.9607 0.9607 1.3311 1.3311 2.0780 2.0780 2.2632 2.2632 8.8719 8.8719 9.9209 9.9209 10.6100 10.6100 11.9850 11.9850 k = 0.2242 0.3884 0.3043 ( 4050 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2766 -38.2766 -38.2727 -38.2727 -10.3814 -10.3814 -10.2859 -10.2859 -0.3442 -0.3442 0.0850 0.0850 1.0133 1.0133 1.3808 1.3808 2.0687 2.0687 2.2577 2.2577 8.8625 8.8625 9.9349 9.9349 10.6484 10.6484 11.9285 11.9285 k = 0.2182 0.3779 0.3043 ( 4058 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2766 -38.2766 -38.2727 -38.2727 -10.3962 -10.3962 -10.2945 -10.2945 -0.3306 -0.3306 0.1120 0.1120 1.0649 1.0649 1.4297 1.4297 2.0604 2.0604 2.2526 2.2526 8.8555 8.8555 9.9518 9.9518 10.6854 10.6854 11.8593 11.8593 k = 0.2121 0.3674 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2765 -38.2765 -38.2727 -38.2727 -10.4115 -10.4115 -10.3037 -10.3037 -0.3145 -0.3145 0.1423 0.1423 1.1154 1.1154 1.4777 1.4777 2.0535 2.0535 2.2481 2.2481 8.8508 8.8508 9.9716 9.9716 10.7212 10.7212 11.7802 11.7802 k = 0.2061 0.3569 0.3043 ( 4052 PWs) bands (ev): -71.6214 -71.6214 -38.5631 -38.5631 -38.2765 -38.2765 -38.2727 -38.2727 -10.4273 -10.4273 -10.3133 -10.3133 -0.2961 -0.2961 0.1759 0.1759 1.1645 1.1645 1.5244 1.5244 2.0483 2.0483 2.2445 2.2445 8.8481 8.8481 9.9942 9.9942 10.7557 10.7557 11.6950 11.6950 k = 0.2000 0.3464 0.3043 ( 4048 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2764 -38.2764 -38.2727 -38.2727 -10.4434 -10.4434 -10.3233 -10.3233 -0.2757 -0.2757 0.2126 0.2126 1.2123 1.2123 1.5693 1.5693 2.0450 2.0450 2.2420 2.2420 8.8475 8.8475 10.0197 10.0197 10.7889 10.7889 11.6066 11.6066 k = 0.1939 0.3359 0.3043 ( 4044 PWs) bands (ev): -71.6214 -71.6214 -38.5630 -38.5630 -38.2763 -38.2763 -38.2727 -38.2727 -10.4599 -10.4599 -10.3337 -10.3337 -0.2535 -0.2535 0.2523 0.2523 1.2585 1.2585 1.6122 1.6122 2.0439 2.0439 2.2410 2.2410 8.8487 8.8487 10.0478 10.0478 10.8206 10.8206 11.5166 11.5166 k = 0.1879 0.3254 0.3043 ( 4040 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2763 -38.2763 -38.2727 -38.2727 -10.4767 -10.4767 -10.3445 -10.3445 -0.2298 -0.2298 0.2949 0.2949 1.3033 1.3033 1.6526 1.6526 2.0455 2.0455 2.2417 2.2417 8.8516 8.8516 10.0784 10.0784 10.8509 10.8509 11.4263 11.4263 k = 0.1818 0.3149 0.3043 ( 4034 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2762 -38.2762 -38.2727 -38.2727 -10.4937 -10.4937 -10.3555 -10.3555 -0.2051 -0.2051 0.3401 0.3401 1.3466 1.3466 1.6899 1.6899 2.0499 2.0499 2.2444 2.2444 8.8558 8.8558 10.1113 10.1113 10.8794 10.8794 11.3366 11.3366 k = 0.1758 0.3044 0.3043 ( 4038 PWs) bands (ev): -71.6214 -71.6214 -38.5629 -38.5629 -38.2761 -38.2761 -38.2727 -38.2727 -10.5109 -10.5109 -10.3669 -10.3669 -0.1795 -0.1795 0.3877 0.3877 1.3885 1.3885 1.7238 1.7238 2.0577 2.0577 2.2495 2.2495 8.8611 8.8611 10.1459 10.1459 10.9056 10.9056 11.2484 11.2484 k = 0.1697 0.2939 0.3043 ( 4030 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2761 -38.2761 -38.2726 -38.2726 -10.5281 -10.5281 -10.3784 -10.3784 -0.1535 -0.1535 0.4375 0.4375 1.4292 1.4292 1.7539 1.7539 2.0689 2.0689 2.2571 2.2571 8.8672 8.8672 10.1815 10.1815 10.9289 10.9289 11.1634 11.1634 k = 0.1636 0.2834 0.3043 ( 4030 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2760 -38.2760 -38.2726 -38.2726 -10.5455 -10.5455 -10.3900 -10.3900 -0.1275 -0.1275 0.4893 0.4893 1.4690 1.4690 1.7800 1.7800 2.0838 2.0838 2.2674 2.2674 8.8737 8.8737 10.2169 10.2169 10.9465 10.9465 11.0854 11.0854 k = 0.1576 0.2729 0.3043 ( 4042 PWs) bands (ev): -71.6214 -71.6214 -38.5628 -38.5628 -38.2759 -38.2759 -38.2726 -38.2726 -10.5628 -10.5628 -10.4018 -10.4018 -0.1016 -0.1016 0.5425 0.5425 1.5081 1.5081 1.8023 1.8023 2.1020 2.1020 2.2803 2.2803 8.8803 8.8803 10.2501 10.2501 10.9453 10.9453 11.0292 11.0292 k = 0.1515 0.2624 0.3043 ( 4050 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2759 -38.2759 -38.2726 -38.2726 -10.5800 -10.5800 -10.4137 -10.4137 -0.0764 -0.0764 0.5970 0.5970 1.5468 1.5468 1.8213 1.8213 2.1232 2.1232 2.2958 2.2958 8.8865 8.8865 10.2774 10.2774 10.9047 10.9047 11.0191 11.0191 k = 0.1455 0.2519 0.3043 ( 4054 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2758 -38.2758 -38.2726 -38.2726 -10.5971 -10.5971 -10.4255 -10.4255 -0.0521 -0.0521 0.6522 0.6522 1.5854 1.5854 1.8379 1.8379 2.1468 2.1468 2.3137 2.3137 8.8918 8.8918 10.2935 10.2935 10.8565 10.8565 11.0288 11.0288 k = 0.1394 0.2414 0.3043 ( 4058 PWs) bands (ev): -71.6214 -71.6214 -38.5627 -38.5627 -38.2758 -38.2758 -38.2726 -38.2726 -10.6141 -10.6141 -10.4373 -10.4373 -0.0289 -0.0289 0.7077 0.7077 1.6242 1.6242 1.8530 1.8530 2.1721 2.1721 2.3337 2.3337 8.8957 8.8957 10.2911 10.2911 10.8249 10.8249 11.0412 11.0412 k = 0.1333 0.2309 0.3043 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5626 -38.5626 -38.2757 -38.2757 -38.2727 -38.2727 -10.6307 -10.6307 -10.4490 -10.4490 -0.0072 -0.0072 0.7630 0.7630 1.6632 1.6632 1.8678 1.8678 2.1985 2.1985 2.3554 2.3554 8.8976 8.8976 10.2649 10.2649 10.8187 10.8187 11.0534 11.0534 k = 0.1273 0.2204 0.3043 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5626 -38.5626 -38.2756 -38.2756 -38.2726 -38.2726 -10.6471 -10.6471 -10.4606 -10.4606 0.0130 0.0130 0.8174 0.8174 1.7025 1.7025 1.8834 1.8834 2.2255 2.2255 2.3785 2.3785 8.8969 8.8969 10.2155 10.2155 10.8381 10.8381 11.0653 11.0653 k = 0.1212 0.2099 0.3043 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5626 -38.5626 -38.2755 -38.2755 -38.2726 -38.2726 -10.6631 -10.6631 -10.4720 -10.4720 0.0314 0.0314 0.8704 0.8704 1.7418 1.7418 1.9010 1.9010 2.2527 2.2527 2.4026 2.4026 8.8931 8.8931 10.1484 10.1484 10.8780 10.8780 11.0771 11.0771 k = 0.1152 0.1994 0.3043 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5625 -38.5625 -38.2755 -38.2755 -38.2726 -38.2726 -10.6787 -10.6787 -10.4832 -10.4832 0.0480 0.0480 0.9212 0.9212 1.7807 1.7807 1.9218 1.9218 2.2798 2.2798 2.4274 2.4274 8.8858 8.8858 10.0694 10.0694 10.9324 10.9324 11.0896 11.0896 k = 0.1091 0.1890 0.3043 ( 4062 PWs) bands (ev): -71.6215 -71.6215 -38.5625 -38.5625 -38.2754 -38.2754 -38.2726 -38.2726 -10.6938 -10.6938 -10.4940 -10.4940 0.0628 0.0628 0.9693 0.9693 1.8189 1.8189 1.9468 1.9468 2.3066 2.3066 2.4526 2.4526 8.8745 8.8745 9.9831 9.9831 10.9971 10.9971 11.1038 11.1038 k = 0.1030 0.1785 0.3043 ( 4066 PWs) bands (ev): -71.6215 -71.6215 -38.5625 -38.5625 -38.2754 -38.2754 -38.2726 -38.2726 -10.7084 -10.7084 -10.5046 -10.5046 0.0757 0.0757 1.0141 1.0141 1.8558 1.8558 1.9768 1.9768 2.3329 2.3329 2.4780 2.4780 8.8589 8.8589 9.8922 9.8922 11.0684 11.0684 11.1214 11.1214 k = 0.0970 0.1680 0.3043 ( 4058 PWs) bands (ev): -71.6215 -71.6215 -38.5624 -38.5624 -38.2753 -38.2753 -38.2726 -38.2726 -10.7224 -10.7224 -10.5148 -10.5148 0.0869 0.0869 1.0549 1.0549 1.8915 1.8915 2.0116 2.0116 2.3586 2.3586 2.5033 2.5033 8.8389 8.8389 9.7988 9.7988 11.1300 11.1300 11.1576 11.1576 k = 0.0909 0.1575 0.3043 ( 4054 PWs) bands (ev): -71.6215 -71.6215 -38.5624 -38.5624 -38.2752 -38.2752 -38.2726 -38.2726 -10.7358 -10.7358 -10.5246 -10.5246 0.0964 0.0964 1.0916 1.0916 1.9267 1.9267 2.0505 2.0505 2.3837 2.3837 2.5284 2.5284 8.8146 8.8146 9.7043 9.7043 11.1578 11.1578 11.2356 11.2356 k = 0.0848 0.1470 0.3043 ( 4054 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2752 -38.2752 -38.2726 -38.2726 -10.7485 -10.7485 -10.5339 -10.5339 0.1044 0.1044 1.1237 1.1237 1.9618 1.9618 2.0922 2.0922 2.4082 2.4082 2.5532 2.5532 8.7863 8.7863 9.6098 9.6098 11.1848 11.1848 11.3214 11.3214 k = 0.0788 0.1365 0.3043 ( 4058 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2751 -38.2751 -38.2726 -38.2726 -10.7606 -10.7606 -10.5428 -10.5428 0.1110 0.1110 1.1515 1.1515 1.9972 1.9972 2.1355 2.1355 2.4321 2.4321 2.5776 2.5776 8.7544 8.7544 9.5162 9.5162 11.2151 11.2151 11.4098 11.4098 k = 0.0727 0.1260 0.3043 ( 4070 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2751 -38.2751 -38.2726 -38.2726 -10.7719 -10.7719 -10.5512 -10.5512 0.1162 0.1162 1.1750 1.1750 2.0330 2.0330 2.1790 2.1790 2.4553 2.4553 2.6017 2.6017 8.7196 8.7196 9.4246 9.4246 11.2487 11.2487 11.4982 11.4982 k = 0.0667 0.1155 0.3043 ( 4070 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2750 -38.2750 -38.2726 -38.2726 -10.7825 -10.7825 -10.5590 -10.5590 0.1204 0.1204 1.1946 1.1946 2.0688 2.0688 2.2218 2.2218 2.4778 2.4778 2.6253 2.6253 8.6825 8.6825 9.3359 9.3359 11.2855 11.2855 11.5828 11.5828 k = 0.0606 0.1050 0.3043 ( 4066 PWs) bands (ev): -71.6215 -71.6215 -38.5623 -38.5623 -38.2750 -38.2750 -38.2726 -38.2726 -10.7922 -10.7922 -10.5662 -10.5662 0.1237 0.1237 1.2106 1.2106 2.1038 2.1038 2.2629 2.2629 2.4997 2.4997 2.6485 2.6485 8.6441 8.6441 9.2509 9.2509 11.3249 11.3249 11.6557 11.6557 k = 0.0545 0.0945 0.3043 ( 4066 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8011 -10.8011 -10.5728 -10.5728 0.1262 0.1262 1.2236 1.2236 2.1374 2.1374 2.3017 2.3017 2.5209 2.5209 2.6711 2.6711 8.6054 8.6054 9.1706 9.1706 11.3660 11.3660 11.7036 11.7036 k = 0.0485 0.0840 0.3043 ( 4082 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8092 -10.8092 -10.5788 -10.5788 0.1279 0.1279 1.2340 1.2340 2.1689 2.1689 2.3374 2.3374 2.5412 2.5412 2.6931 2.6931 8.5672 8.5672 9.0958 9.0958 11.4077 11.4077 11.7187 11.7187 k = 0.0424 0.0735 0.3043 ( 4082 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8163 -10.8163 -10.5841 -10.5841 0.1292 0.1292 1.2421 1.2421 2.1976 2.1976 2.3695 2.3695 2.5605 2.5605 2.7141 2.7141 8.5307 8.5307 9.0274 9.0274 11.4492 11.4492 11.7111 11.7111 k = 0.0364 0.0630 0.3043 ( 4082 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8226 -10.8226 -10.5888 -10.5888 0.1301 0.1301 1.2485 1.2485 2.2229 2.2229 2.3976 2.3976 2.5785 2.5785 2.7338 2.7338 8.4969 8.4969 8.9662 8.9662 11.4892 11.4892 11.6944 11.6944 k = 0.0303 0.0525 0.3043 ( 4086 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8279 -10.8279 -10.5928 -10.5928 0.1306 0.1306 1.2533 1.2533 2.2445 2.2445 2.4215 2.4215 2.5948 2.5948 2.7517 2.7517 8.4665 8.4665 8.9129 8.9129 11.5262 11.5262 11.6760 11.6760 k = 0.0242 0.0420 0.3043 ( 4080 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8322 -10.8322 -10.5961 -10.5961 0.1310 0.1310 1.2569 1.2569 2.2623 2.2623 2.4410 2.4410 2.6091 2.6091 2.7674 2.7674 8.4404 8.4404 8.8683 8.8683 11.5589 11.5589 11.6593 11.6593 k = 0.0182 0.0315 0.3043 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2749 -38.2749 -38.2726 -38.2726 -10.8357 -10.8357 -10.5986 -10.5986 0.1312 0.1312 1.2595 1.2595 2.2761 2.2761 2.4560 2.4560 2.6209 2.6209 2.7802 2.7802 8.4193 8.4193 8.8330 8.8330 11.5856 11.5856 11.6458 11.6458 k = 0.0121 0.0210 0.3043 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8381 -10.8381 -10.6005 -10.6005 0.1313 0.1313 1.2613 1.2613 2.2859 2.2859 2.4667 2.4667 2.6296 2.6296 2.7898 2.7898 8.4039 8.4039 8.8074 8.8074 11.6044 11.6044 11.6372 11.6372 k = 0.0061 0.0105 0.3043 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8396 -10.8396 -10.6016 -10.6016 0.1313 0.1313 1.2623 1.2623 2.2917 2.2917 2.4730 2.4730 2.6351 2.6351 2.7957 2.7957 8.3944 8.3944 8.7918 8.7918 11.6131 11.6131 11.6350 11.6350 k = 0.0000 0.0000 0.3043 ( 4096 PWs) bands (ev): -71.6215 -71.6215 -38.5622 -38.5622 -38.2748 -38.2748 -38.2726 -38.2726 -10.8401 -10.8401 -10.6020 -10.6020 0.1313 0.1313 1.2626 1.2626 2.2937 2.2937 2.4751 2.4751 2.6369 2.6369 2.7977 2.7977 8.3912 8.3912 8.7866 8.7866 11.6146 11.6146 11.6357 11.6357 k = 0.5000 0.2887 0.3043 ( 4060 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3126 -10.3126 -10.2641 -10.2641 -0.7317 -0.7317 -0.3760 -0.3760 1.6048 1.6048 1.8733 1.8733 1.8994 1.8994 2.2090 2.2090 7.9798 7.9798 9.1188 9.1188 10.0869 10.0869 10.8306 10.8306 k = 0.5000 0.2887 0.2926 ( 4064 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3131 -10.3131 -10.2636 -10.2636 -0.7318 -0.7318 -0.3743 -0.3743 1.6015 1.6015 1.8681 1.8681 1.9036 1.9036 2.2108 2.2108 7.9786 7.9786 9.1210 9.1210 10.0881 10.0881 10.8340 10.8340 k = 0.5000 0.2887 0.2809 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3147 -10.3147 -10.2620 -10.2620 -0.7318 -0.7318 -0.3693 -0.3693 1.5917 1.5917 1.8563 1.8563 1.9121 1.9121 2.2162 2.2162 7.9753 7.9753 9.1272 9.1272 10.0917 10.0917 10.8438 10.8438 k = 0.5000 0.2887 0.2692 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3172 -10.3172 -10.2595 -10.2595 -0.7319 -0.7319 -0.3610 -0.3610 1.5759 1.5759 1.8413 1.8413 1.9219 1.9219 2.2244 2.2244 7.9704 7.9704 9.1366 9.1366 10.0986 10.0986 10.8595 10.8595 k = 0.5000 0.2887 0.2575 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3203 -10.3203 -10.2564 -10.2564 -0.7317 -0.7317 -0.3496 -0.3496 1.5549 1.5549 1.8243 1.8243 1.9321 1.9321 2.2345 2.2345 7.9646 7.9646 9.1476 9.1476 10.1095 10.1095 10.8805 10.8805 k = 0.5000 0.2887 0.2458 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3239 -10.3239 -10.2530 -10.2530 -0.7313 -0.7313 -0.3355 -0.3355 1.5293 1.5293 1.8059 1.8059 1.9422 1.9422 2.2458 2.2458 7.9588 7.9588 9.1587 9.1587 10.1252 10.1252 10.9058 10.9058 k = 0.5000 0.2887 0.2341 ( 4076 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3277 -10.3277 -10.2492 -10.2492 -0.7305 -0.7305 -0.3187 -0.3187 1.4998 1.4998 1.7870 1.7870 1.9518 1.9518 2.2576 2.2576 7.9539 7.9539 9.1685 9.1685 10.1459 10.1459 10.9348 10.9348 k = 0.5000 0.2887 0.2224 ( 4078 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3316 -10.3316 -10.2453 -10.2453 -0.7292 -0.7292 -0.2997 -0.2997 1.4672 1.4672 1.7678 1.7678 1.9604 1.9604 2.2692 2.2692 7.9506 7.9506 9.1759 9.1759 10.1712 10.1712 10.9671 10.9671 k = 0.5000 0.2887 0.2107 ( 4078 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3356 -10.3356 -10.2414 -10.2414 -0.7273 -0.7273 -0.2787 -0.2787 1.4322 1.4322 1.7490 1.7490 1.9675 1.9675 2.2805 2.2805 7.9497 7.9497 9.1803 9.1803 10.1997 10.1997 11.0029 11.0029 k = 0.5000 0.2887 0.1990 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3396 -10.3396 -10.2374 -10.2374 -0.7246 -0.7246 -0.2560 -0.2560 1.3953 1.3953 1.7307 1.7307 1.9728 1.9728 2.2913 2.2913 7.9517 7.9517 9.1817 9.1817 10.2289 10.2289 11.0429 11.0429 k = 0.5000 0.2887 0.1873 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3436 -10.3436 -10.2335 -10.2335 -0.7212 -0.7212 -0.2319 -0.2319 1.3571 1.3571 1.7131 1.7131 1.9760 1.9760 2.3016 2.3016 7.9570 7.9570 9.1807 9.1807 10.2555 10.2555 11.0884 11.0884 k = 0.5000 0.2887 0.1756 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3475 -10.3475 -10.2297 -10.2297 -0.7171 -0.7171 -0.2067 -0.2067 1.3182 1.3182 1.6965 1.6965 1.9769 1.9769 2.3114 2.3114 7.9657 7.9657 9.1778 9.1778 10.2760 10.2760 11.1410 11.1410 k = 0.5000 0.2887 0.1639 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3512 -10.3512 -10.2261 -10.2261 -0.7122 -0.7122 -0.1808 -0.1808 1.2792 1.2792 1.6808 1.6808 1.9752 1.9752 2.3207 2.3207 7.9778 7.9778 9.1741 9.1741 10.2872 10.2872 11.2023 11.2023 k = 0.5000 0.2887 0.1522 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3548 -10.3548 -10.2226 -10.2226 -0.7067 -0.7067 -0.1545 -0.1545 1.2405 1.2405 1.6661 1.6661 1.9709 1.9709 2.3297 2.3297 7.9932 7.9932 9.1706 9.1706 10.2865 10.2865 11.2733 11.2733 k = 0.5000 0.2887 0.1405 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3582 -10.3582 -10.2193 -10.2193 -0.7006 -0.7006 -0.1281 -0.1281 1.2027 1.2027 1.6525 1.6525 1.9642 1.9642 2.3384 2.3384 8.0115 8.0115 9.1682 9.1682 10.2731 10.2731 11.3539 11.3539 k = 0.5000 0.2887 0.1287 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3614 -10.3614 -10.2161 -10.2161 -0.6940 -0.6940 -0.1019 -0.1019 1.1662 1.1662 1.6401 1.6401 1.9553 1.9553 2.3469 2.3469 8.0322 8.0322 9.1678 9.1678 10.2471 10.2471 11.4432 11.4432 k = 0.5000 0.2887 0.1170 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3644 -10.3644 -10.2132 -10.2132 -0.6871 -0.6871 -0.0764 -0.0764 1.1315 1.1315 1.6287 1.6287 1.9445 1.9445 2.3550 2.3550 8.0547 8.0547 9.1705 9.1705 10.2095 10.2095 11.5396 11.5396 k = 0.5000 0.2887 0.1053 ( 4082 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3671 -10.3671 -10.2106 -10.2106 -0.6800 -0.6800 -0.0519 -0.0519 1.0988 1.0988 1.6185 1.6185 1.9322 1.9322 2.3627 2.3627 8.0783 8.0783 9.1770 9.1770 10.1621 10.1621 11.6408 11.6408 k = 0.5000 0.2887 0.0936 ( 4086 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2728 -38.2728 -10.3696 -10.3696 -10.2082 -10.2082 -0.6728 -0.6728 -0.0287 -0.0287 1.0687 1.0687 1.6094 1.6094 1.9189 1.9189 2.3700 2.3700 8.1022 8.1022 9.1880 9.1880 10.1068 10.1068 11.7437 11.7437 k = 0.5000 0.2887 0.0819 ( 4076 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3718 -10.3718 -10.2060 -10.2060 -0.6659 -0.6659 -0.0073 -0.0073 1.0414 1.0414 1.6015 1.6015 1.9053 1.9053 2.3767 2.3767 8.1256 8.1256 9.2041 9.2041 10.0456 10.0456 11.8306 11.8306 k = 0.5000 0.2887 0.0702 ( 4076 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3737 -10.3737 -10.2041 -10.2041 -0.6593 -0.6593 0.0120 0.0120 1.0173 1.0173 1.5948 1.5948 1.8918 1.8918 2.3828 2.3828 8.1476 8.1476 9.2257 9.2257 9.9803 9.9803 11.8238 11.8238 k = 0.5000 0.2887 0.0585 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3754 -10.3754 -10.2025 -10.2025 -0.6533 -0.6533 0.0289 0.0289 0.9965 0.9965 1.5891 1.5891 1.8792 1.8792 2.3881 2.3881 8.1674 8.1674 9.2527 9.2527 9.9131 9.9131 11.8021 11.8021 k = 0.5000 0.2887 0.0468 ( 4066 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3768 -10.3768 -10.2011 -10.2011 -0.6481 -0.6481 0.0431 0.0431 0.9793 0.9793 1.5846 1.5846 1.8679 1.8679 2.3925 2.3925 8.1845 8.1845 9.2847 9.2847 9.8462 9.8462 11.7831 11.7831 k = 0.5000 0.2887 0.0351 ( 4066 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3779 -10.3779 -10.2001 -10.2001 -0.6439 -0.6439 0.0544 0.0544 0.9658 0.9658 1.5811 1.5811 1.8585 1.8585 2.3961 2.3961 8.1983 8.1983 9.3202 9.3202 9.7822 9.7822 11.7679 11.7679 k = 0.5000 0.2887 0.0234 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3786 -10.3786 -10.1994 -10.1994 -0.6407 -0.6407 0.0626 0.0626 0.9561 0.9561 1.5787 1.5787 1.8514 1.8514 2.3987 2.3987 8.2083 8.2083 9.3561 9.3561 9.7252 9.7252 11.7570 11.7570 k = 0.5000 0.2887 0.0117 ( 4070 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3791 -10.3791 -10.1989 -10.1989 -0.6388 -0.6388 0.0676 0.0676 0.9502 0.9502 1.5773 1.5773 1.8470 1.8470 2.4003 2.4003 8.2145 8.2145 9.3858 9.3858 9.6827 9.6827 11.7504 11.7504 k = 0.5000 0.2887-0.0000 ( 4072 PWs) bands (ev): -71.6214 -71.6214 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.3792 -10.3792 -10.1988 -10.1988 -0.6381 -0.6381 0.0693 0.0693 0.9483 0.9483 1.5768 1.5768 1.8455 1.8455 2.4008 2.4008 8.2165 8.2165 9.3981 9.3981 9.6660 9.6660 11.7482 11.7482 k = 0.3333 0.5774-0.0000 ( 4059 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2334 -10.2334 -10.2332 -10.2332 -0.3150 -0.3150 0.3979 0.3979 0.6395 0.6395 1.0327 1.0327 1.5583 1.5583 1.6051 1.6051 8.3909 8.3909 11.1673 11.1673 11.2600 11.2600 11.9576 11.9576 k = 0.3333 0.5774 0.0117 ( 4074 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2334 -10.2334 -10.2332 -10.2332 -0.3144 -0.3144 0.3957 0.3957 0.6366 0.6366 1.0319 1.0319 1.5613 1.5613 1.6086 1.6086 8.3935 8.3935 11.1611 11.1611 11.2532 11.2532 11.9583 11.9583 k = 0.3333 0.5774 0.0234 ( 4068 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2333 -10.2333 -10.2332 -10.2332 -0.3125 -0.3125 0.3893 0.3893 0.6280 0.6280 1.0294 1.0294 1.5703 1.5703 1.6189 1.6189 8.4015 8.4015 11.1429 11.1429 11.2333 11.2333 11.9603 11.9603 k = 0.3333 0.5774 0.0351 ( 4056 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2333 -10.2333 -10.2331 -10.2331 -0.3094 -0.3094 0.3789 0.3789 0.6143 0.6143 1.0251 1.0251 1.5850 1.5850 1.6357 1.6357 8.4147 8.4147 11.1133 11.1133 11.2010 11.2010 11.9637 11.9637 k = 0.3333 0.5774 0.0468 ( 4056 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2332 -10.2332 -10.2331 -10.2331 -0.3051 -0.3051 0.3649 0.3649 0.5963 0.5963 1.0189 1.0189 1.6048 1.6048 1.6584 1.6584 8.4331 8.4331 11.0734 11.0734 11.1576 11.1576 11.9684 11.9684 k = 0.3333 0.5774 0.0585 ( 4062 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2332 -10.2332 -10.2330 -10.2330 -0.2995 -0.2995 0.3479 0.3479 0.5746 0.5746 1.0106 1.0106 1.6293 1.6293 1.6862 1.6862 8.4564 8.4564 11.0246 11.0246 11.1047 11.1047 11.9746 11.9746 k = 0.3333 0.5774 0.0702 ( 4050 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2331 -10.2331 -10.2329 -10.2329 -0.2929 -0.2929 0.3283 0.3283 0.5503 0.5503 1.0004 1.0004 1.6578 1.6578 1.7183 1.7183 8.4844 8.4844 10.9683 10.9683 11.0438 11.0438 11.9821 11.9821 k = 0.3333 0.5774 0.0819 ( 4050 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2330 -10.2330 -10.2328 -10.2328 -0.2851 -0.2851 0.3068 0.3068 0.5240 0.5240 0.9881 0.9881 1.6895 1.6895 1.7538 1.7538 8.5170 8.5170 10.9059 10.9059 10.9768 10.9768 11.9911 11.9911 k = 0.3333 0.5774 0.0936 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2329 -10.2329 -10.2327 -10.2327 -0.2762 -0.2762 0.2839 0.2839 0.4966 0.4966 0.9739 0.9739 1.7239 1.7239 1.7921 1.7921 8.5537 8.5537 10.8389 10.8389 10.9050 10.9050 12.0014 12.0014 k = 0.3333 0.5774 0.1053 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2328 -10.2328 -10.2326 -10.2326 -0.2664 -0.2664 0.2601 0.2601 0.4685 0.4685 0.9580 0.9580 1.7603 1.7603 1.8324 1.8324 8.5943 8.5943 10.7686 10.7686 10.8301 10.8301 12.0131 12.0131 k = 0.3333 0.5774 0.1170 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2327 -10.2327 -10.2325 -10.2325 -0.2557 -0.2557 0.2359 0.2359 0.4404 0.4404 0.9406 0.9406 1.7981 1.7981 1.8739 1.8739 8.6383 8.6383 10.6964 10.6964 10.7533 10.7533 12.0261 12.0261 k = 0.3333 0.5774 0.1287 ( 4062 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2325 -10.2325 -10.2324 -10.2324 -0.2442 -0.2442 0.2116 0.2116 0.4127 0.4127 0.9218 0.9218 1.8367 1.8367 1.9161 1.9161 8.6853 8.6853 10.6232 10.6232 10.6758 10.6758 12.0403 12.0403 k = 0.3333 0.5774 0.1405 ( 4071 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2324 -10.2324 -10.2323 -10.2323 -0.2320 -0.2320 0.1876 0.1876 0.3857 0.3857 0.9019 0.9019 1.8755 1.8755 1.9583 1.9583 8.7347 8.7347 10.5503 10.5503 10.5987 10.5987 12.0557 12.0557 k = 0.3333 0.5774 0.1522 ( 4059 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2323 -10.2323 -10.2321 -10.2321 -0.2193 -0.2193 0.1643 0.1643 0.3597 0.3597 0.8812 0.8812 1.9140 1.9140 2.0002 2.0002 8.7861 8.7861 10.4785 10.4785 10.5229 10.5229 12.0721 12.0721 k = 0.3333 0.5774 0.1639 ( 4050 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2322 -10.2322 -10.2320 -10.2320 -0.2062 -0.2062 0.1418 0.1418 0.3351 0.3351 0.8599 0.8599 1.9518 1.9518 2.0410 2.0410 8.8386 8.8386 10.4087 10.4087 10.4494 10.4494 12.0896 12.0896 k = 0.3333 0.5774 0.1756 ( 4050 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2320 -10.2320 -10.2319 -10.2319 -0.1928 -0.1928 0.1204 0.1204 0.3119 0.3119 0.8383 0.8383 1.9884 1.9884 2.0805 2.0805 8.8917 8.8917 10.3416 10.3416 10.3789 10.3789 12.1079 12.1079 k = 0.3333 0.5774 0.1873 ( 4047 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2770 -38.2770 -38.2729 -38.2729 -10.2319 -10.2319 -10.2317 -10.2317 -0.1794 -0.1794 0.1004 0.1004 0.2905 0.2905 0.8168 0.8168 2.0234 2.0234 2.1181 2.1181 8.9446 8.9446 10.2780 10.2780 10.3122 10.3122 12.1269 12.1269 k = 0.3333 0.5774 0.1990 ( 4053 PWs) bands (ev): -71.6213 -71.6213 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2318 -10.2318 -10.2316 -10.2316 -0.1662 -0.1662 0.0818 0.0818 0.2710 0.2710 0.7957 0.7957 2.0563 2.0563 2.1535 2.1535 8.9964 8.9964 10.2185 10.2185 10.2498 10.2498 12.1464 12.1464 k = 0.3333 0.5774 0.2107 ( 4065 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2317 -10.2317 -10.2315 -10.2315 -0.1534 -0.1534 0.0648 0.0648 0.2534 0.2534 0.7753 0.7753 2.0869 2.0869 2.1863 2.1863 9.0464 9.0464 10.1637 10.1637 10.1924 10.1924 12.1662 12.1662 k = 0.3333 0.5774 0.2224 ( 4071 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2316 -10.2316 -10.2314 -10.2314 -0.1413 -0.1413 0.0496 0.0496 0.2379 0.2379 0.7559 0.7559 2.1147 2.1147 2.2160 2.2160 9.0935 9.0935 10.1141 10.1141 10.1404 10.1404 12.1857 12.1857 k = 0.3333 0.5774 0.2341 ( 4080 PWs) bands (ev): -71.6214 -71.6214 -38.5635 -38.5635 -38.2771 -38.2771 -38.2729 -38.2729 -10.2315 -10.2315 -10.2313 -10.2313 -0.1301 -0.1301 0.0362 0.0362 0.2246 0.2246 0.7381 0.7381 2.1395 2.1395 2.2425 2.2425 9.1369 9.1369 10.0701 10.0701 10.0945 10.0945 12.2048 12.2048 k = 0.3333 0.5774 0.2458 ( 4080 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2314 -10.2314 -10.2312 -10.2312 -0.1202 -0.1202 0.0248 0.0248 0.2134 0.2134 0.7221 0.7221 2.1610 2.1610 2.2655 2.2655 9.1756 9.1756 10.0322 10.0322 10.0549 10.0549 12.2227 12.2227 k = 0.3333 0.5774 0.2575 ( 4077 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2313 -10.2313 -10.2312 -10.2312 -0.1116 -0.1116 0.0153 0.0153 0.2044 0.2044 0.7083 0.7083 2.1789 2.1789 2.2846 2.2846 9.2087 9.2087 10.0007 10.0007 10.0220 10.0220 12.2389 12.2389 k = 0.3333 0.5774 0.2692 ( 4077 PWs) bands (ev): -71.6214 -71.6214 -38.5634 -38.5634 -38.2771 -38.2771 -38.2729 -38.2729 -10.2313 -10.2313 -10.2311 -10.2311 -0.1048 -0.1048 0.0079 0.0079 0.1975 0.1975 0.6972 0.6972 2.1930 2.1930 2.2997 2.2997 9.2355 9.2355 9.9760 9.9760 9.9961 9.9961 12.2526 12.2526 k = 0.3333 0.5774 0.2809 ( 4086 PWs) bands (ev): -71.6214 -71.6214 -38.5635 -38.5635 -38.2771 -38.2771 -38.2729 -38.2729 -10.2313 -10.2313 -10.2311 -10.2311 -0.0998 -0.0998 0.0025 0.0025 0.1927 0.1927 0.6890 0.6890 2.2033 2.2033 2.3106 2.3106 9.2551 9.2551 9.9581 9.9581 9.9775 9.9775 12.2630 12.2630 k = 0.3333 0.5774 0.2926 ( 4101 PWs) bands (ev): -71.6214 -71.6214 -38.5635 -38.5635 -38.2771 -38.2771 -38.2729 -38.2729 -10.2312 -10.2312 -10.2311 -10.2311 -0.0967 -0.0967 -0.0007 -0.0007 0.1898 0.1898 0.6839 0.6839 2.2094 2.2094 2.3172 2.3172 9.2671 9.2671 9.9473 9.9473 9.9662 9.9662 12.2696 12.2696 k = 0.3333 0.5774 0.3043 ( 4110 PWs) bands (ev): -71.6214 -71.6214 -38.5635 -38.5635 -38.2772 -38.2772 -38.2729 -38.2729 -10.2312 -10.2312 -10.2311 -10.2311 -0.0957 -0.0957 -0.0017 -0.0017 0.1889 0.1889 0.6822 0.6822 2.2115 2.2115 2.3194 2.3194 9.2712 9.2712 9.9436 9.9436 9.9624 9.9624 12.2719 12.2719 Writing output data file MgBr2.save init_run : 0.15s CPU 0.53s WALL ( 1 calls) electrons : 67.02s CPU 70.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.02s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 67.01s CPU 70.76s 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 : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 349 calls) cegterg : 60.17s CPU 61.26s WALL ( 503 calls) Called by sum_band: Called by *egterg: h_psi : 33.03s CPU 33.91s WALL ( 8101 calls) s_psi : 0.50s CPU 0.52s WALL ( 8101 calls) g_psi : 0.12s CPU 0.12s WALL ( 7249 calls) cdiaghg : 24.24s CPU 24.59s WALL ( 7598 calls) cegterg:over : 2.05s CPU 2.10s WALL ( 7249 calls) cegterg:upda : 1.68s CPU 1.80s WALL ( 7249 calls) cegterg:last : 1.04s CPU 1.09s WALL ( 1201 calls) cdiaghg:chol : 1.33s CPU 1.29s WALL ( 7598 calls) cdiaghg:inve : 0.55s CPU 0.56s WALL ( 7598 calls) cdiaghg:para : 1.54s CPU 1.48s WALL ( 15196 calls) Called by h_psi: h_psi:vloc : 31.61s CPU 32.31s WALL ( 8101 calls) h_psi:vnl : 1.37s CPU 1.52s WALL ( 8101 calls) add_vuspsi : 0.53s CPU 0.61s WALL ( 8101 calls) General routines calbec : 0.82s CPU 0.89s WALL ( 8101 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 29.43s CPU 30.04s WALL ( 437108 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.19s WALL ( 698 calls) Parallel routines fft_scatter : 12.01s CPU 11.92s WALL ( 437131 calls) PWSCF : 1m17.38s CPU 1m59.73s WALL This run was terminated on: 15:51: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=