Program PWSCF v.5.1.1 starts on 8Oct2015 at 21:52:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiAuC2.save/ file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 30 8 1337 1272 190 Max 32 31 9 1342 1288 195 Sum 1507 1459 421 64259 61413 9285 bravais-lattice index = 14 lattice parameter (alat) = 7.1564 a.u. unit-cell volume = 435.3311 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.156392 celldm(2)= 1.000000 celldm(3)= 1.371534 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 1.371534 ) 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 0.729111 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 3 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0027322 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0027322 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0027322 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0027322 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0027322 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0027322 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0027322 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0027322 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0027322 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0027322 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0027322 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0027322 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0027322 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0027322 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0027322 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0027322 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0027322 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0027322 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0027322 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0027322 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0027322 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0027322 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0027322 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027322 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0027322 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0027322 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0027322 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0027322 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0027322 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0027322 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0027322 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0027322 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0027322 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0027322 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0027322 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0027322 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0027322 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0027322 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0027322 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0027322 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0027322 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0027322 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0027322 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0027322 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0027322 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0027322 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0027322 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027322 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027322 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0027322 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0027322 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0027322 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0027322 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0027322 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0027322 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0027322 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0027322 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0027322 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0027322 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0027322 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0027322 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0027322 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0027322 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0027322 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0027322 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0027322 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0027322 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0027322 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0027322 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0027322 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0027322 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0027322 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0027322 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0027322 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0027322 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0027322 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027322 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027322 k( 80) = ( 0.3273810 0.5670404 -0.0000000), wk = 0.0027322 k( 81) = ( 0.3214286 0.5567306 -0.0000000), wk = 0.0027322 k( 82) = ( 0.3154762 0.5464208 -0.0000000), wk = 0.0027322 k( 83) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0027322 k( 84) = ( 0.3035714 0.5258011 -0.0000000), wk = 0.0027322 k( 85) = ( 0.2976190 0.5154913 -0.0000000), wk = 0.0027322 k( 86) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0027322 k( 87) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0027322 k( 88) = ( 0.2797619 0.4845618 -0.0000000), wk = 0.0027322 k( 89) = ( 0.2738095 0.4742520 -0.0000000), wk = 0.0027322 k( 90) = ( 0.2678571 0.4639422 -0.0000000), wk = 0.0027322 k( 91) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0027322 k( 92) = ( 0.2559524 0.4433225 -0.0000000), wk = 0.0027322 k( 93) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0027322 k( 94) = ( 0.2440476 0.4227029 -0.0000000), wk = 0.0027322 k( 95) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0027322 k( 96) = ( 0.2321429 0.4020832 -0.0000000), wk = 0.0027322 k( 97) = ( 0.2261905 0.3917734 -0.0000000), wk = 0.0027322 k( 98) = ( 0.2202381 0.3814636 -0.0000000), wk = 0.0027322 k( 99) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0027322 k( 100) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0027322 k( 101) = ( 0.2023810 0.3505341 -0.0000000), wk = 0.0027322 k( 102) = ( 0.1964286 0.3402243 -0.0000000), wk = 0.0027322 k( 103) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0027322 k( 104) = ( 0.1845238 0.3196046 -0.0000000), wk = 0.0027322 k( 105) = ( 0.1785714 0.3092948 -0.0000000), wk = 0.0027322 k( 106) = ( 0.1726190 0.2989850 -0.0000000), wk = 0.0027322 k( 107) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027322 k( 108) = ( 0.1607143 0.2783653 -0.0000000), wk = 0.0027322 k( 109) = ( 0.1547619 0.2680555 -0.0000000), wk = 0.0027322 k( 110) = ( 0.1488095 0.2577456 -0.0000000), wk = 0.0027322 k( 111) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0027322 k( 112) = ( 0.1369048 0.2371260 -0.0000000), wk = 0.0027322 k( 113) = ( 0.1309524 0.2268162 -0.0000000), wk = 0.0027322 k( 114) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0027322 k( 115) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0027322 k( 116) = ( 0.1130952 0.1958867 -0.0000000), wk = 0.0027322 k( 117) = ( 0.1071429 0.1855769 -0.0000000), wk = 0.0027322 k( 118) = ( 0.1011905 0.1752671 -0.0000000), wk = 0.0027322 k( 119) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0027322 k( 120) = ( 0.0892857 0.1546474 -0.0000000), wk = 0.0027322 k( 121) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0027322 k( 122) = ( 0.0773810 0.1340277 -0.0000000), wk = 0.0027322 k( 123) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0027322 k( 124) = ( 0.0654762 0.1134081 -0.0000000), wk = 0.0027322 k( 125) = ( 0.0595238 0.1030983 -0.0000000), wk = 0.0027322 k( 126) = ( 0.0535714 0.0927884 -0.0000000), wk = 0.0027322 k( 127) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0027322 k( 128) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0027322 k( 129) = ( 0.0357143 0.0618590 -0.0000000), wk = 0.0027322 k( 130) = ( 0.0297619 0.0515491 -0.0000000), wk = 0.0027322 k( 131) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0027322 k( 132) = ( 0.0178571 0.0309295 -0.0000000), wk = 0.0027322 k( 133) = ( 0.0119048 0.0206196 -0.0000000), wk = 0.0027322 k( 134) = ( 0.0059524 0.0103098 -0.0000000), wk = 0.0027322 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 137) = ( 0.0000000 0.0000000 0.0117598), wk = 0.0027322 k( 138) = ( 0.0000000 0.0000000 0.0235197), wk = 0.0027322 k( 139) = ( 0.0000000 0.0000000 0.0352795), wk = 0.0027322 k( 140) = ( 0.0000000 0.0000000 0.0470394), wk = 0.0027322 k( 141) = ( 0.0000000 0.0000000 0.0587992), wk = 0.0027322 k( 142) = ( 0.0000000 0.0000000 0.0705591), wk = 0.0027322 k( 143) = ( 0.0000000 0.0000000 0.0823189), wk = 0.0027322 k( 144) = ( 0.0000000 0.0000000 0.0940788), wk = 0.0027322 k( 145) = ( 0.0000000 0.0000000 0.1058386), wk = 0.0027322 k( 146) = ( 0.0000000 0.0000000 0.1175985), wk = 0.0027322 k( 147) = ( 0.0000000 0.0000000 0.1293583), wk = 0.0027322 k( 148) = ( 0.0000000 0.0000000 0.1411182), wk = 0.0027322 k( 149) = ( 0.0000000 0.0000000 0.1528780), wk = 0.0027322 k( 150) = ( 0.0000000 0.0000000 0.1646379), wk = 0.0027322 k( 151) = ( 0.0000000 0.0000000 0.1763977), wk = 0.0027322 k( 152) = ( 0.0000000 0.0000000 0.1881576), wk = 0.0027322 k( 153) = ( 0.0000000 0.0000000 0.1999174), wk = 0.0027322 k( 154) = ( 0.0000000 0.0000000 0.2116772), wk = 0.0027322 k( 155) = ( 0.0000000 0.0000000 0.2234371), wk = 0.0027322 k( 156) = ( 0.0000000 0.0000000 0.2351969), wk = 0.0027322 k( 157) = ( 0.0000000 0.0000000 0.2469568), wk = 0.0027322 k( 158) = ( 0.0000000 0.0000000 0.2587166), wk = 0.0027322 k( 159) = ( 0.0000000 0.0000000 0.2704765), wk = 0.0027322 k( 160) = ( 0.0000000 0.0000000 0.2822363), wk = 0.0027322 k( 161) = ( 0.0000000 0.0000000 0.2939962), wk = 0.0027322 k( 162) = ( 0.0000000 0.0000000 0.3057560), wk = 0.0027322 k( 163) = ( 0.0000000 0.0000000 0.3175159), wk = 0.0027322 k( 164) = ( 0.0000000 0.0000000 0.3292757), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.3410356), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.3527954), wk = 0.0027322 k( 167) = ( 0.0000000 0.0000000 0.3645553), wk = 0.0027322 k( 168) = ( 0.0000000 0.0000000 0.3645553), wk = 0.0027322 k( 169) = ( 0.0104167 0.0060141 0.3645553), wk = 0.0027322 k( 170) = ( 0.0208333 0.0120281 0.3645553), wk = 0.0027322 k( 171) = ( 0.0312500 0.0180422 0.3645553), wk = 0.0027322 k( 172) = ( 0.0416667 0.0240563 0.3645553), wk = 0.0027322 k( 173) = ( 0.0520833 0.0300703 0.3645553), wk = 0.0027322 k( 174) = ( 0.0625000 0.0360844 0.3645553), wk = 0.0027322 k( 175) = ( 0.0729167 0.0420985 0.3645553), wk = 0.0027322 k( 176) = ( 0.0833333 0.0481125 0.3645553), wk = 0.0027322 k( 177) = ( 0.0937500 0.0541266 0.3645553), wk = 0.0027322 k( 178) = ( 0.1041667 0.0601407 0.3645553), wk = 0.0027322 k( 179) = ( 0.1145833 0.0661547 0.3645553), wk = 0.0027322 k( 180) = ( 0.1250000 0.0721688 0.3645553), wk = 0.0027322 k( 181) = ( 0.1354167 0.0781829 0.3645553), wk = 0.0027322 k( 182) = ( 0.1458333 0.0841969 0.3645553), wk = 0.0027322 k( 183) = ( 0.1562500 0.0902110 0.3645553), wk = 0.0027322 k( 184) = ( 0.1666667 0.0962250 0.3645553), wk = 0.0027322 k( 185) = ( 0.1770833 0.1022391 0.3645553), wk = 0.0027322 k( 186) = ( 0.1875000 0.1082532 0.3645553), wk = 0.0027322 k( 187) = ( 0.1979167 0.1142672 0.3645553), wk = 0.0027322 k( 188) = ( 0.2083333 0.1202813 0.3645553), wk = 0.0027322 k( 189) = ( 0.2187500 0.1262954 0.3645553), wk = 0.0027322 k( 190) = ( 0.2291667 0.1323094 0.3645553), wk = 0.0027322 k( 191) = ( 0.2395833 0.1383235 0.3645553), wk = 0.0027322 k( 192) = ( 0.2500000 0.1443376 0.3645553), wk = 0.0027322 k( 193) = ( 0.2604167 0.1503516 0.3645553), wk = 0.0027322 k( 194) = ( 0.2708333 0.1563657 0.3645553), wk = 0.0027322 k( 195) = ( 0.2812500 0.1623798 0.3645553), wk = 0.0027322 k( 196) = ( 0.2916667 0.1683938 0.3645553), wk = 0.0027322 k( 197) = ( 0.3020833 0.1744079 0.3645553), wk = 0.0027322 k( 198) = ( 0.3125000 0.1804220 0.3645553), wk = 0.0027322 k( 199) = ( 0.3229167 0.1864360 0.3645553), wk = 0.0027322 k( 200) = ( 0.3333333 0.1924501 0.3645553), wk = 0.0027322 k( 201) = ( 0.3437500 0.1984642 0.3645553), wk = 0.0027322 k( 202) = ( 0.3541667 0.2044782 0.3645553), wk = 0.0027322 k( 203) = ( 0.3645833 0.2104923 0.3645553), wk = 0.0027322 k( 204) = ( 0.3750000 0.2165064 0.3645553), wk = 0.0027322 k( 205) = ( 0.3854167 0.2225204 0.3645553), wk = 0.0027322 k( 206) = ( 0.3958333 0.2285345 0.3645553), wk = 0.0027322 k( 207) = ( 0.4062500 0.2345485 0.3645553), wk = 0.0027322 k( 208) = ( 0.4166667 0.2405626 0.3645553), wk = 0.0027322 k( 209) = ( 0.4270833 0.2465767 0.3645553), wk = 0.0027322 k( 210) = ( 0.4375000 0.2525907 0.3645553), wk = 0.0027322 k( 211) = ( 0.4479167 0.2586048 0.3645553), wk = 0.0027322 k( 212) = ( 0.4583333 0.2646189 0.3645553), wk = 0.0027322 k( 213) = ( 0.4687500 0.2706329 0.3645553), wk = 0.0027322 k( 214) = ( 0.4791667 0.2766470 0.3645553), wk = 0.0027322 k( 215) = ( 0.4895833 0.2826611 0.3645553), wk = 0.0027322 k( 216) = ( 0.5000000 0.2886751 0.3645553), wk = 0.0027322 k( 217) = ( 0.5000000 0.2886751 0.3645553), wk = 0.0027322 k( 218) = ( 0.4940476 0.2989850 0.3645553), wk = 0.0027322 k( 219) = ( 0.4880952 0.3092948 0.3645553), wk = 0.0027322 k( 220) = ( 0.4821429 0.3196046 0.3645553), wk = 0.0027322 k( 221) = ( 0.4761905 0.3299144 0.3645553), wk = 0.0027322 k( 222) = ( 0.4702381 0.3402243 0.3645553), wk = 0.0027322 k( 223) = ( 0.4642857 0.3505341 0.3645553), wk = 0.0027322 k( 224) = ( 0.4583333 0.3608439 0.3645553), wk = 0.0027322 k( 225) = ( 0.4523810 0.3711537 0.3645553), wk = 0.0027322 k( 226) = ( 0.4464286 0.3814636 0.3645553), wk = 0.0027322 k( 227) = ( 0.4404762 0.3917734 0.3645553), wk = 0.0027322 k( 228) = ( 0.4345238 0.4020832 0.3645553), wk = 0.0027322 k( 229) = ( 0.4285714 0.4123930 0.3645553), wk = 0.0027322 k( 230) = ( 0.4226190 0.4227029 0.3645553), wk = 0.0027322 k( 231) = ( 0.4166667 0.4330127 0.3645553), wk = 0.0027322 k( 232) = ( 0.4107143 0.4433225 0.3645553), wk = 0.0027322 k( 233) = ( 0.4047619 0.4536324 0.3645553), wk = 0.0027322 k( 234) = ( 0.3988095 0.4639422 0.3645553), wk = 0.0027322 k( 235) = ( 0.3928571 0.4742520 0.3645553), wk = 0.0027322 k( 236) = ( 0.3869048 0.4845618 0.3645553), wk = 0.0027322 k( 237) = ( 0.3809524 0.4948717 0.3645553), wk = 0.0027322 k( 238) = ( 0.3750000 0.5051815 0.3645553), wk = 0.0027322 k( 239) = ( 0.3690476 0.5154913 0.3645553), wk = 0.0027322 k( 240) = ( 0.3630952 0.5258011 0.3645553), wk = 0.0027322 k( 241) = ( 0.3571429 0.5361110 0.3645553), wk = 0.0027322 k( 242) = ( 0.3511905 0.5464208 0.3645553), wk = 0.0027322 k( 243) = ( 0.3452381 0.5567306 0.3645553), wk = 0.0027322 k( 244) = ( 0.3392857 0.5670404 0.3645553), wk = 0.0027322 k( 245) = ( 0.3333333 0.5773503 0.3645553), wk = 0.0027322 k( 246) = ( 0.3333333 0.5773503 0.3645553), wk = 0.0027322 k( 247) = ( 0.3273810 0.5670404 0.3645553), wk = 0.0027322 k( 248) = ( 0.3214286 0.5567306 0.3645553), wk = 0.0027322 k( 249) = ( 0.3154762 0.5464208 0.3645553), wk = 0.0027322 k( 250) = ( 0.3095238 0.5361110 0.3645553), wk = 0.0027322 k( 251) = ( 0.3035714 0.5258011 0.3645553), wk = 0.0027322 k( 252) = ( 0.2976190 0.5154913 0.3645553), wk = 0.0027322 k( 253) = ( 0.2916667 0.5051815 0.3645553), wk = 0.0027322 k( 254) = ( 0.2857143 0.4948717 0.3645553), wk = 0.0027322 k( 255) = ( 0.2797619 0.4845618 0.3645553), wk = 0.0027322 k( 256) = ( 0.2738095 0.4742520 0.3645553), wk = 0.0027322 k( 257) = ( 0.2678571 0.4639422 0.3645553), wk = 0.0027322 k( 258) = ( 0.2619048 0.4536324 0.3645553), wk = 0.0027322 k( 259) = ( 0.2559524 0.4433225 0.3645553), wk = 0.0027322 k( 260) = ( 0.2500000 0.4330127 0.3645553), wk = 0.0027322 k( 261) = ( 0.2440476 0.4227029 0.3645553), wk = 0.0027322 k( 262) = ( 0.2380952 0.4123931 0.3645553), wk = 0.0027322 k( 263) = ( 0.2321429 0.4020832 0.3645553), wk = 0.0027322 k( 264) = ( 0.2261905 0.3917734 0.3645553), wk = 0.0027322 k( 265) = ( 0.2202381 0.3814636 0.3645553), wk = 0.0027322 k( 266) = ( 0.2142857 0.3711537 0.3645553), wk = 0.0027322 k( 267) = ( 0.2083333 0.3608439 0.3645553), wk = 0.0027322 k( 268) = ( 0.2023810 0.3505341 0.3645553), wk = 0.0027322 k( 269) = ( 0.1964286 0.3402243 0.3645553), wk = 0.0027322 k( 270) = ( 0.1904762 0.3299144 0.3645553), wk = 0.0027322 k( 271) = ( 0.1845238 0.3196046 0.3645553), wk = 0.0027322 k( 272) = ( 0.1785714 0.3092948 0.3645553), wk = 0.0027322 k( 273) = ( 0.1726190 0.2989850 0.3645553), wk = 0.0027322 k( 274) = ( 0.1666667 0.2886751 0.3645553), wk = 0.0027322 k( 275) = ( 0.1607143 0.2783653 0.3645553), wk = 0.0027322 k( 276) = ( 0.1547619 0.2680555 0.3645553), wk = 0.0027322 k( 277) = ( 0.1488095 0.2577456 0.3645553), wk = 0.0027322 k( 278) = ( 0.1428571 0.2474358 0.3645553), wk = 0.0027322 k( 279) = ( 0.1369048 0.2371260 0.3645553), wk = 0.0027322 k( 280) = ( 0.1309524 0.2268162 0.3645553), wk = 0.0027322 k( 281) = ( 0.1250000 0.2165064 0.3645553), wk = 0.0027322 k( 282) = ( 0.1190476 0.2061965 0.3645553), wk = 0.0027322 k( 283) = ( 0.1130952 0.1958867 0.3645553), wk = 0.0027322 k( 284) = ( 0.1071429 0.1855769 0.3645553), wk = 0.0027322 k( 285) = ( 0.1011905 0.1752671 0.3645553), wk = 0.0027322 k( 286) = ( 0.0952381 0.1649572 0.3645553), wk = 0.0027322 k( 287) = ( 0.0892857 0.1546474 0.3645553), wk = 0.0027322 k( 288) = ( 0.0833333 0.1443376 0.3645553), wk = 0.0027322 k( 289) = ( 0.0773810 0.1340277 0.3645553), wk = 0.0027322 k( 290) = ( 0.0714286 0.1237179 0.3645553), wk = 0.0027322 k( 291) = ( 0.0654762 0.1134081 0.3645553), wk = 0.0027322 k( 292) = ( 0.0595238 0.1030983 0.3645553), wk = 0.0027322 k( 293) = ( 0.0535714 0.0927884 0.3645553), wk = 0.0027322 k( 294) = ( 0.0476191 0.0824786 0.3645553), wk = 0.0027322 k( 295) = ( 0.0416667 0.0721688 0.3645553), wk = 0.0027322 k( 296) = ( 0.0357143 0.0618590 0.3645553), wk = 0.0027322 k( 297) = ( 0.0297619 0.0515491 0.3645553), wk = 0.0027322 k( 298) = ( 0.0238095 0.0412393 0.3645553), wk = 0.0027322 k( 299) = ( 0.0178571 0.0309295 0.3645553), wk = 0.0027322 k( 300) = ( 0.0119048 0.0206196 0.3645553), wk = 0.0027322 k( 301) = ( 0.0059524 0.0103098 0.3645553), wk = 0.0027322 k( 302) = ( 0.0000000 0.0000000 0.3645553), wk = 0.0027322 k( 303) = ( 0.5000000 0.2886751 0.3645553), wk = 0.0027322 k( 304) = ( 0.5000000 0.2886751 0.3527954), wk = 0.0027322 k( 305) = ( 0.5000000 0.2886751 0.3410356), wk = 0.0027322 k( 306) = ( 0.5000000 0.2886751 0.3292757), wk = 0.0027322 k( 307) = ( 0.5000000 0.2886751 0.3175159), wk = 0.0027322 k( 308) = ( 0.5000000 0.2886751 0.3057560), wk = 0.0027322 k( 309) = ( 0.5000000 0.2886751 0.2939962), wk = 0.0027322 k( 310) = ( 0.5000000 0.2886751 0.2822363), wk = 0.0027322 k( 311) = ( 0.5000000 0.2886751 0.2704765), wk = 0.0027322 k( 312) = ( 0.5000000 0.2886751 0.2587166), wk = 0.0027322 k( 313) = ( 0.5000000 0.2886751 0.2469568), wk = 0.0027322 k( 314) = ( 0.5000000 0.2886751 0.2351969), wk = 0.0027322 k( 315) = ( 0.5000000 0.2886751 0.2234371), wk = 0.0027322 k( 316) = ( 0.5000000 0.2886751 0.2116772), wk = 0.0027322 k( 317) = ( 0.5000000 0.2886751 0.1999174), wk = 0.0027322 k( 318) = ( 0.5000000 0.2886751 0.1881576), wk = 0.0027322 k( 319) = ( 0.5000000 0.2886751 0.1763977), wk = 0.0027322 k( 320) = ( 0.5000000 0.2886751 0.1646379), wk = 0.0027322 k( 321) = ( 0.5000000 0.2886751 0.1528780), wk = 0.0027322 k( 322) = ( 0.5000000 0.2886751 0.1411182), wk = 0.0027322 k( 323) = ( 0.5000000 0.2886751 0.1293583), wk = 0.0027322 k( 324) = ( 0.5000000 0.2886751 0.1175985), wk = 0.0027322 k( 325) = ( 0.5000000 0.2886751 0.1058386), wk = 0.0027322 k( 326) = ( 0.5000000 0.2886751 0.0940788), wk = 0.0027322 k( 327) = ( 0.5000000 0.2886751 0.0823189), wk = 0.0027322 k( 328) = ( 0.5000000 0.2886751 0.0705591), wk = 0.0027322 k( 329) = ( 0.5000000 0.2886751 0.0587992), wk = 0.0027322 k( 330) = ( 0.5000000 0.2886751 0.0470394), wk = 0.0027322 k( 331) = ( 0.5000000 0.2886751 0.0352795), wk = 0.0027322 k( 332) = ( 0.5000000 0.2886751 0.0235197), wk = 0.0027322 k( 333) = ( 0.5000000 0.2886751 0.0117598), wk = 0.0027322 k( 334) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027322 k( 335) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027322 k( 336) = ( 0.3333333 0.5773503 0.0117598), wk = 0.0027322 k( 337) = ( 0.3333333 0.5773503 0.0235197), wk = 0.0027322 k( 338) = ( 0.3333333 0.5773503 0.0352795), wk = 0.0027322 k( 339) = ( 0.3333333 0.5773503 0.0470394), wk = 0.0027322 k( 340) = ( 0.3333333 0.5773503 0.0587992), wk = 0.0027322 k( 341) = ( 0.3333333 0.5773503 0.0705591), wk = 0.0027322 k( 342) = ( 0.3333333 0.5773503 0.0823189), wk = 0.0027322 k( 343) = ( 0.3333333 0.5773503 0.0940788), wk = 0.0027322 k( 344) = ( 0.3333333 0.5773503 0.1058386), wk = 0.0027322 k( 345) = ( 0.3333333 0.5773503 0.1175985), wk = 0.0027322 k( 346) = ( 0.3333333 0.5773503 0.1293583), wk = 0.0027322 k( 347) = ( 0.3333333 0.5773503 0.1411182), wk = 0.0027322 k( 348) = ( 0.3333333 0.5773503 0.1528780), wk = 0.0027322 k( 349) = ( 0.3333333 0.5773503 0.1646379), wk = 0.0027322 k( 350) = ( 0.3333333 0.5773503 0.1763977), wk = 0.0027322 k( 351) = ( 0.3333333 0.5773503 0.1881576), wk = 0.0027322 k( 352) = ( 0.3333333 0.5773503 0.1999174), wk = 0.0027322 k( 353) = ( 0.3333333 0.5773503 0.2116772), wk = 0.0027322 k( 354) = ( 0.3333333 0.5773503 0.2234371), wk = 0.0027322 k( 355) = ( 0.3333333 0.5773503 0.2351969), wk = 0.0027322 k( 356) = ( 0.3333333 0.5773503 0.2469568), wk = 0.0027322 k( 357) = ( 0.3333333 0.5773503 0.2587166), wk = 0.0027322 k( 358) = ( 0.3333333 0.5773503 0.2704765), wk = 0.0027322 k( 359) = ( 0.3333333 0.5773503 0.2822363), wk = 0.0027322 k( 360) = ( 0.3333333 0.5773503 0.2939962), wk = 0.0027322 k( 361) = ( 0.3333333 0.5773503 0.3057560), wk = 0.0027322 k( 362) = ( 0.3333333 0.5773503 0.3175159), wk = 0.0027322 k( 363) = ( 0.3333333 0.5773503 0.3292757), wk = 0.0027322 k( 364) = ( 0.3333333 0.5773503 0.3410356), wk = 0.0027322 k( 365) = ( 0.3333333 0.5773503 0.3527954), wk = 0.0027322 k( 366) = ( 0.3333333 0.5773503 0.3645553), wk = 0.0027322 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0027322 k( 3) = ( 0.0208333 0.0000000 0.0000000), wk = 0.0027322 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0027322 k( 5) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0027322 k( 6) = ( 0.0520833 0.0000000 -0.0000000), wk = 0.0027322 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0027322 k( 8) = ( 0.0729167 0.0000000 -0.0000000), wk = 0.0027322 k( 9) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0027322 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0027322 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0027322 k( 12) = ( 0.1145833 0.0000000 0.0000000), wk = 0.0027322 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0027322 k( 14) = ( 0.1354167 0.0000000 -0.0000000), wk = 0.0027322 k( 15) = ( 0.1458333 0.0000000 -0.0000000), wk = 0.0027322 k( 16) = ( 0.1562500 0.0000000 0.0000000), wk = 0.0027322 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0027322 k( 18) = ( 0.1770833 0.0000000 0.0000000), wk = 0.0027322 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0027322 k( 20) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0027322 k( 21) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0027322 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0027322 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0027322 k( 24) = ( 0.2395833 0.0000000 0.0000000), wk = 0.0027322 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0027322 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0027322 k( 27) = ( 0.2708333 0.0000000 0.0000000), wk = 0.0027322 k( 28) = ( 0.2812500 0.0000000 0.0000000), wk = 0.0027322 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0027322 k( 30) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0027322 k( 31) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0027322 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0027322 k( 33) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0027322 k( 34) = ( 0.3437500 0.0000000 0.0000000), wk = 0.0027322 k( 35) = ( 0.3541667 0.0000000 -0.0000000), wk = 0.0027322 k( 36) = ( 0.3645833 0.0000000 -0.0000000), wk = 0.0027322 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0027322 k( 38) = ( 0.3854167 0.0000000 -0.0000000), wk = 0.0027322 k( 39) = ( 0.3958333 0.0000000 -0.0000000), wk = 0.0027322 k( 40) = ( 0.4062500 0.0000000 0.0000000), wk = 0.0027322 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0027322 k( 42) = ( 0.4270833 0.0000000 0.0000000), wk = 0.0027322 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0027322 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0027322 k( 45) = ( 0.4583333 0.0000000 -0.0000000), wk = 0.0027322 k( 46) = ( 0.4687500 0.0000000 -0.0000000), wk = 0.0027322 k( 47) = ( 0.4791667 0.0000000 -0.0000000), wk = 0.0027322 k( 48) = ( 0.4895833 0.0000000 0.0000000), wk = 0.0027322 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027322 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027322 k( 51) = ( 0.4940476 0.0119048 -0.0000000), wk = 0.0027322 k( 52) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0027322 k( 53) = ( 0.4821429 0.0357143 -0.0000000), wk = 0.0027322 k( 54) = ( 0.4761905 0.0476190 -0.0000000), wk = 0.0027322 k( 55) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0027322 k( 56) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0027322 k( 57) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0027322 k( 58) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0027322 k( 59) = ( 0.4464286 0.1071429 -0.0000000), wk = 0.0027322 k( 60) = ( 0.4404762 0.1190476 -0.0000000), wk = 0.0027322 k( 61) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0027322 k( 62) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0027322 k( 63) = ( 0.4226190 0.1547619 -0.0000000), wk = 0.0027322 k( 64) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0027322 k( 65) = ( 0.4107143 0.1785714 -0.0000000), wk = 0.0027322 k( 66) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0027322 k( 67) = ( 0.3988095 0.2023810 -0.0000000), wk = 0.0027322 k( 68) = ( 0.3928571 0.2142857 -0.0000000), wk = 0.0027322 k( 69) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0027322 k( 70) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0027322 k( 71) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0027322 k( 72) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0027322 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0027322 k( 74) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0027322 k( 75) = ( 0.3511905 0.2976190 0.0000000), wk = 0.0027322 k( 76) = ( 0.3452381 0.3095238 -0.0000000), wk = 0.0027322 k( 77) = ( 0.3392857 0.3214286 -0.0000000), wk = 0.0027322 k( 78) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027322 k( 79) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027322 k( 80) = ( 0.3273810 0.3273810 -0.0000000), wk = 0.0027322 k( 81) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0027322 k( 82) = ( 0.3154762 0.3154762 0.0000000), wk = 0.0027322 k( 83) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0027322 k( 84) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0027322 k( 85) = ( 0.2976190 0.2976190 0.0000000), wk = 0.0027322 k( 86) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0027322 k( 87) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0027322 k( 88) = ( 0.2797619 0.2797619 0.0000000), wk = 0.0027322 k( 89) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0027322 k( 90) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0027322 k( 91) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0027322 k( 92) = ( 0.2559524 0.2559524 0.0000000), wk = 0.0027322 k( 93) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0027322 k( 94) = ( 0.2440476 0.2440476 -0.0000000), wk = 0.0027322 k( 95) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0027322 k( 96) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0027322 k( 97) = ( 0.2261905 0.2261905 0.0000000), wk = 0.0027322 k( 98) = ( 0.2202381 0.2202381 0.0000000), wk = 0.0027322 k( 99) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0027322 k( 100) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0027322 k( 101) = ( 0.2023810 0.2023810 0.0000000), wk = 0.0027322 k( 102) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0027322 k( 103) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0027322 k( 104) = ( 0.1845238 0.1845238 0.0000000), wk = 0.0027322 k( 105) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0027322 k( 106) = ( 0.1726190 0.1726190 0.0000000), wk = 0.0027322 k( 107) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027322 k( 108) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0027322 k( 109) = ( 0.1547619 0.1547619 0.0000000), wk = 0.0027322 k( 110) = ( 0.1488095 0.1488095 -0.0000000), wk = 0.0027322 k( 111) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0027322 k( 112) = ( 0.1369048 0.1369048 0.0000000), wk = 0.0027322 k( 113) = ( 0.1309524 0.1309524 0.0000000), wk = 0.0027322 k( 114) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0027322 k( 115) = ( 0.1190476 0.1190476 -0.0000000), wk = 0.0027322 k( 116) = ( 0.1130952 0.1130952 0.0000000), wk = 0.0027322 k( 117) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0027322 k( 118) = ( 0.1011905 0.1011905 -0.0000000), wk = 0.0027322 k( 119) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0027322 k( 120) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0027322 k( 121) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0027322 k( 122) = ( 0.0773810 0.0773810 0.0000000), wk = 0.0027322 k( 123) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0027322 k( 124) = ( 0.0654762 0.0654762 0.0000000), wk = 0.0027322 k( 125) = ( 0.0595238 0.0595238 -0.0000000), wk = 0.0027322 k( 126) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0027322 k( 127) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0027322 k( 128) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0027322 k( 129) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0027322 k( 130) = ( 0.0297619 0.0297619 0.0000000), wk = 0.0027322 k( 131) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0027322 k( 132) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0027322 k( 133) = ( 0.0119048 0.0119048 -0.0000000), wk = 0.0027322 k( 134) = ( 0.0059524 0.0059524 -0.0000000), wk = 0.0027322 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 137) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0027322 k( 138) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0027322 k( 139) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0027322 k( 140) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0027322 k( 141) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0027322 k( 142) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0027322 k( 143) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0027322 k( 144) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0027322 k( 145) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0027322 k( 146) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0027322 k( 147) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0027322 k( 148) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0027322 k( 149) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0027322 k( 150) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0027322 k( 151) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0027322 k( 152) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0027322 k( 153) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0027322 k( 154) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0027322 k( 155) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0027322 k( 156) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0027322 k( 157) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0027322 k( 158) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0027322 k( 159) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0027322 k( 160) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0027322 k( 161) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0027322 k( 162) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0027322 k( 163) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0027322 k( 164) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0027322 k( 167) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027322 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027322 k( 169) = ( 0.0104167 0.0000000 0.5000000), wk = 0.0027322 k( 170) = ( 0.0208333 0.0000000 0.5000000), wk = 0.0027322 k( 171) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0027322 k( 172) = ( 0.0416667 0.0000000 0.5000000), wk = 0.0027322 k( 173) = ( 0.0520833 0.0000000 0.5000000), wk = 0.0027322 k( 174) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0027322 k( 175) = ( 0.0729167 0.0000000 0.5000000), wk = 0.0027322 k( 176) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0027322 k( 177) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0027322 k( 178) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0027322 k( 179) = ( 0.1145833 0.0000000 0.5000000), wk = 0.0027322 k( 180) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0027322 k( 181) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0027322 k( 182) = ( 0.1458333 0.0000000 0.5000000), wk = 0.0027322 k( 183) = ( 0.1562500 0.0000000 0.5000000), wk = 0.0027322 k( 184) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0027322 k( 185) = ( 0.1770833 0.0000000 0.5000000), wk = 0.0027322 k( 186) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0027322 k( 187) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0027322 k( 188) = ( 0.2083333 0.0000000 0.5000000), wk = 0.0027322 k( 189) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0027322 k( 190) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0027322 k( 191) = ( 0.2395833 0.0000000 0.5000000), wk = 0.0027322 k( 192) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0027322 k( 193) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0027322 k( 194) = ( 0.2708333 0.0000000 0.5000000), wk = 0.0027322 k( 195) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0027322 k( 196) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0027322 k( 197) = ( 0.3020833 0.0000000 0.5000000), wk = 0.0027322 k( 198) = ( 0.3125000 0.0000000 0.5000000), wk = 0.0027322 k( 199) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0027322 k( 200) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0027322 k( 201) = ( 0.3437500 0.0000000 0.5000000), wk = 0.0027322 k( 202) = ( 0.3541667 0.0000000 0.5000000), wk = 0.0027322 k( 203) = ( 0.3645833 0.0000000 0.5000000), wk = 0.0027322 k( 204) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0027322 k( 205) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0027322 k( 206) = ( 0.3958333 0.0000000 0.5000000), wk = 0.0027322 k( 207) = ( 0.4062500 0.0000000 0.5000000), wk = 0.0027322 k( 208) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0027322 k( 209) = ( 0.4270833 0.0000000 0.5000000), wk = 0.0027322 k( 210) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0027322 k( 211) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0027322 k( 212) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0027322 k( 213) = ( 0.4687500 0.0000000 0.5000000), wk = 0.0027322 k( 214) = ( 0.4791667 0.0000000 0.5000000), wk = 0.0027322 k( 215) = ( 0.4895833 0.0000000 0.5000000), wk = 0.0027322 k( 216) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 217) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 218) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0027322 k( 219) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0027322 k( 220) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0027322 k( 221) = ( 0.4761905 0.0476190 0.5000000), wk = 0.0027322 k( 222) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0027322 k( 223) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0027322 k( 224) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0027322 k( 225) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0027322 k( 226) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0027322 k( 227) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0027322 k( 228) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0027322 k( 229) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0027322 k( 230) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0027322 k( 231) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0027322 k( 232) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0027322 k( 233) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0027322 k( 234) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0027322 k( 235) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0027322 k( 236) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0027322 k( 237) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0027322 k( 238) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0027322 k( 239) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0027322 k( 240) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0027322 k( 241) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0027322 k( 242) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0027322 k( 243) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0027322 k( 244) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0027322 k( 245) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027322 k( 246) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027322 k( 247) = ( 0.3273810 0.3273810 0.5000000), wk = 0.0027322 k( 248) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0027322 k( 249) = ( 0.3154762 0.3154762 0.5000000), wk = 0.0027322 k( 250) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0027322 k( 251) = ( 0.3035714 0.3035714 0.5000000), wk = 0.0027322 k( 252) = ( 0.2976190 0.2976190 0.5000000), wk = 0.0027322 k( 253) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0027322 k( 254) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0027322 k( 255) = ( 0.2797619 0.2797619 0.5000000), wk = 0.0027322 k( 256) = ( 0.2738095 0.2738095 0.5000000), wk = 0.0027322 k( 257) = ( 0.2678571 0.2678571 0.5000000), wk = 0.0027322 k( 258) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0027322 k( 259) = ( 0.2559524 0.2559524 0.5000000), wk = 0.0027322 k( 260) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0027322 k( 261) = ( 0.2440476 0.2440476 0.5000000), wk = 0.0027322 k( 262) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0027322 k( 263) = ( 0.2321429 0.2321429 0.5000000), wk = 0.0027322 k( 264) = ( 0.2261905 0.2261905 0.5000000), wk = 0.0027322 k( 265) = ( 0.2202381 0.2202381 0.5000000), wk = 0.0027322 k( 266) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0027322 k( 267) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0027322 k( 268) = ( 0.2023810 0.2023810 0.5000000), wk = 0.0027322 k( 269) = ( 0.1964286 0.1964286 0.5000000), wk = 0.0027322 k( 270) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0027322 k( 271) = ( 0.1845238 0.1845238 0.5000000), wk = 0.0027322 k( 272) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0027322 k( 273) = ( 0.1726190 0.1726190 0.5000000), wk = 0.0027322 k( 274) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027322 k( 275) = ( 0.1607143 0.1607143 0.5000000), wk = 0.0027322 k( 276) = ( 0.1547619 0.1547619 0.5000000), wk = 0.0027322 k( 277) = ( 0.1488095 0.1488095 0.5000000), wk = 0.0027322 k( 278) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0027322 k( 279) = ( 0.1369048 0.1369048 0.5000000), wk = 0.0027322 k( 280) = ( 0.1309524 0.1309524 0.5000000), wk = 0.0027322 k( 281) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0027322 k( 282) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0027322 k( 283) = ( 0.1130952 0.1130952 0.5000000), wk = 0.0027322 k( 284) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0027322 k( 285) = ( 0.1011905 0.1011905 0.5000000), wk = 0.0027322 k( 286) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0027322 k( 287) = ( 0.0892857 0.0892857 0.5000000), wk = 0.0027322 k( 288) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0027322 k( 289) = ( 0.0773810 0.0773810 0.5000000), wk = 0.0027322 k( 290) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0027322 k( 291) = ( 0.0654762 0.0654762 0.5000000), wk = 0.0027322 k( 292) = ( 0.0595238 0.0595238 0.5000000), wk = 0.0027322 k( 293) = ( 0.0535714 0.0535714 0.5000000), wk = 0.0027322 k( 294) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0027322 k( 295) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0027322 k( 296) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0027322 k( 297) = ( 0.0297619 0.0297619 0.5000000), wk = 0.0027322 k( 298) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0027322 k( 299) = ( 0.0178571 0.0178571 0.5000000), wk = 0.0027322 k( 300) = ( 0.0119048 0.0119048 0.5000000), wk = 0.0027322 k( 301) = ( 0.0059524 0.0059524 0.5000000), wk = 0.0027322 k( 302) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027322 k( 303) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 304) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0027322 k( 305) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0027322 k( 306) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0027322 k( 307) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0027322 k( 308) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0027322 k( 309) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0027322 k( 310) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0027322 k( 311) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0027322 k( 312) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0027322 k( 313) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0027322 k( 314) = ( 0.5000000 0.0000000 0.3225806), wk = 0.0027322 k( 315) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0027322 k( 316) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0027322 k( 317) = ( 0.5000000 0.0000000 0.2741936), wk = 0.0027322 k( 318) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0027322 k( 319) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0027322 k( 320) = ( 0.5000000 0.0000000 0.2258064), wk = 0.0027322 k( 321) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0027322 k( 322) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0027322 k( 323) = ( 0.5000000 0.0000000 0.1774193), wk = 0.0027322 k( 324) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0027322 k( 325) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0027322 k( 326) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0027322 k( 327) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0027322 k( 328) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0027322 k( 329) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0027322 k( 330) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0027322 k( 331) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0027322 k( 332) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0027322 k( 333) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0027322 k( 334) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027322 k( 335) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027322 k( 336) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0027322 k( 337) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0027322 k( 338) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0027322 k( 339) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0027322 k( 340) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0027322 k( 341) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0027322 k( 342) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0027322 k( 343) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0027322 k( 344) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0027322 k( 345) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0027322 k( 346) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0027322 k( 347) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0027322 k( 348) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0027322 k( 349) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0027322 k( 350) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0027322 k( 351) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0027322 k( 352) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0027322 k( 353) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0027322 k( 354) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0027322 k( 355) = ( 0.3333333 0.3333333 0.3225806), wk = 0.0027322 k( 356) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0027322 k( 357) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0027322 k( 358) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0027322 k( 359) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0027322 k( 360) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0027322 k( 361) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0027322 k( 362) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0027322 k( 363) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0027322 k( 364) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0027322 k( 365) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0027322 k( 366) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027322 Dense grid: 64259 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 61413 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 336, 30) NL pseudopotentials 0.19 Mb ( 168, 76) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1339) G-vector shells 0.00 Mb ( 649) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 336, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.07 Mb ( 76, 2, 30) The potential is recalculated from file : ./LiAuC2.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 44.0 secs Computing kpt #: 2 total cpu time spent up to now is 45.2 secs Computing kpt #: 3 total cpu time spent up to now is 46.5 secs Computing kpt #: 4 total cpu time spent up to now is 47.9 secs Computing kpt #: 5 total cpu time spent up to now is 49.3 secs Computing kpt #: 6 total cpu time spent up to now is 50.8 secs Computing kpt #: 7 total cpu time spent up to now is 52.1 secs Computing kpt #: 8 total cpu time spent up to now is 53.3 secs Computing kpt #: 9 total cpu time spent up to now is 54.6 secs Computing kpt #: 10 total cpu time spent up to now is 55.8 secs Computing kpt #: 11 total cpu time spent up to now is 56.9 secs Computing kpt #: 12 total cpu time spent up to now is 58.0 secs Computing kpt #: 13 total cpu time spent up to now is 59.0 secs Computing kpt #: 14 total cpu time spent up to now is 60.1 secs Computing kpt #: 15 total cpu time spent up to now is 61.2 secs Computing kpt #: 16 total cpu time spent up to now is 62.2 secs Computing kpt #: 17 total cpu time spent up to now is 63.3 secs Computing kpt #: 18 total cpu time spent up to now is 64.3 secs Computing kpt #: 19 total cpu time spent up to now is 65.3 secs Computing kpt #: 20 total cpu time spent up to now is 66.4 secs Computing kpt #: 21 total cpu time spent up to now is 67.6 secs Computing kpt #: 22 total cpu time spent up to now is 68.8 secs Computing kpt #: 23 total cpu time spent up to now is 69.9 secs Computing kpt #: 24 total cpu time spent up to now is 71.0 secs Computing kpt #: 25 total cpu time spent up to now is 72.1 secs Computing kpt #: 26 total cpu time spent up to now is 73.4 secs Computing kpt #: 27 total cpu time spent up to now is 74.8 secs Computing kpt #: 28 total cpu time spent up to now is 76.0 secs Computing kpt #: 29 total cpu time spent up to now is 77.1 secs Computing kpt #: 30 total cpu time spent up to now is 78.2 secs Computing kpt #: 31 total cpu time spent up to now is 79.3 secs Computing kpt #: 32 total cpu time spent up to now is 80.4 secs Computing kpt #: 33 total cpu time spent up to now is 81.4 secs Computing kpt #: 34 total cpu time spent up to now is 82.7 secs Computing kpt #: 35 total cpu time spent up to now is 83.8 secs Computing kpt #: 36 total cpu time spent up to now is 85.1 secs Computing kpt #: 37 total cpu time spent up to now is 86.2 secs Computing kpt #: 38 total cpu time spent up to now is 87.4 secs Computing kpt #: 39 total cpu time spent up to now is 88.5 secs Computing kpt #: 40 total cpu time spent up to now is 89.7 secs Computing kpt #: 41 total cpu time spent up to now is 90.9 secs Computing kpt #: 42 total cpu time spent up to now is 92.1 secs Computing kpt #: 43 total cpu time spent up to now is 93.2 secs Computing kpt #: 44 total cpu time spent up to now is 94.4 secs Computing kpt #: 45 total cpu time spent up to now is 95.5 secs Computing kpt #: 46 total cpu time spent up to now is 96.8 secs Computing kpt #: 47 total cpu time spent up to now is 97.9 secs Computing kpt #: 48 total cpu time spent up to now is 99.1 secs Computing kpt #: 49 total cpu time spent up to now is 100.2 secs Computing kpt #: 50 total cpu time spent up to now is 101.4 secs Computing kpt #: 51 total cpu time spent up to now is 102.6 secs Computing kpt #: 52 total cpu time spent up to now is 103.9 secs Computing kpt #: 53 total cpu time spent up to now is 105.3 secs Computing kpt #: 54 total cpu time spent up to now is 106.5 secs Computing kpt #: 55 total cpu time spent up to now is 107.9 secs Computing kpt #: 56 total cpu time spent up to now is 109.2 secs Computing kpt #: 57 total cpu time spent up to now is 110.6 secs Computing kpt #: 58 total cpu time spent up to now is 112.6 secs Computing kpt #: 59 total cpu time spent up to now is 114.6 secs Computing kpt #: 60 total cpu time spent up to now is 116.6 secs Computing kpt #: 61 total cpu time spent up to now is 117.8 secs Computing kpt #: 62 total cpu time spent up to now is 119.0 secs Computing kpt #: 63 total cpu time spent up to now is 120.2 secs Computing kpt #: 64 total cpu time spent up to now is 121.3 secs Computing kpt #: 65 total cpu time spent up to now is 122.4 secs Computing kpt #: 66 total cpu time spent up to now is 123.4 secs Computing kpt #: 67 total cpu time spent up to now is 124.5 secs Computing kpt #: 68 total cpu time spent up to now is 125.6 secs Computing kpt #: 69 total cpu time spent up to now is 126.6 secs Computing kpt #: 70 total cpu time spent up to now is 127.6 secs Computing kpt #: 71 total cpu time spent up to now is 128.6 secs Computing kpt #: 72 total cpu time spent up to now is 129.6 secs Computing kpt #: 73 total cpu time spent up to now is 130.5 secs Computing kpt #: 74 total cpu time spent up to now is 131.5 secs Computing kpt #: 75 total cpu time spent up to now is 132.5 secs Computing kpt #: 76 total cpu time spent up to now is 133.5 secs Computing kpt #: 77 total cpu time spent up to now is 134.4 secs Computing kpt #: 78 total cpu time spent up to now is 135.4 secs Computing kpt #: 79 total cpu time spent up to now is 136.4 secs Computing kpt #: 80 total cpu time spent up to now is 137.5 secs Computing kpt #: 81 total cpu time spent up to now is 138.5 secs Computing kpt #: 82 total cpu time spent up to now is 139.6 secs Computing kpt #: 83 total cpu time spent up to now is 140.5 secs Computing kpt #: 84 total cpu time spent up to now is 141.5 secs Computing kpt #: 85 total cpu time spent up to now is 142.4 secs Computing kpt #: 86 total cpu time spent up to now is 143.4 secs Computing kpt #: 87 total cpu time spent up to now is 144.4 secs Computing kpt #: 88 total cpu time spent up to now is 145.5 secs Computing kpt #: 89 total cpu time spent up to now is 146.5 secs Computing kpt #: 90 total cpu time spent up to now is 147.6 secs Computing kpt #: 91 total cpu time spent up to now is 148.7 secs Computing kpt #: 92 total cpu time spent up to now is 149.7 secs Computing kpt #: 93 total cpu time spent up to now is 150.8 secs Computing kpt #: 94 total cpu time spent up to now is 151.9 secs Computing kpt #: 95 total cpu time spent up to now is 153.1 secs Computing kpt #: 96 total cpu time spent up to now is 154.3 secs Computing kpt #: 97 total cpu time spent up to now is 155.5 secs Computing kpt #: 98 total cpu time spent up to now is 156.7 secs Computing kpt #: 99 total cpu time spent up to now is 157.9 secs Computing kpt #: 100 total cpu time spent up to now is 159.1 secs Computing kpt #: 101 total cpu time spent up to now is 160.4 secs Computing kpt #: 102 total cpu time spent up to now is 161.5 secs Computing kpt #: 103 total cpu time spent up to now is 162.8 secs Computing kpt #: 104 total cpu time spent up to now is 164.0 secs Computing kpt #: 105 total cpu time spent up to now is 165.2 secs Computing kpt #: 106 total cpu time spent up to now is 166.4 secs Computing kpt #: 107 total cpu time spent up to now is 167.5 secs Computing kpt #: 108 total cpu time spent up to now is 168.7 secs Computing kpt #: 109 total cpu time spent up to now is 169.9 secs Computing kpt #: 110 total cpu time spent up to now is 171.0 secs Computing kpt #: 111 total cpu time spent up to now is 172.0 secs Computing kpt #: 112 total cpu time spent up to now is 173.1 secs Computing kpt #: 113 total cpu time spent up to now is 174.2 secs Computing kpt #: 114 total cpu time spent up to now is 175.3 secs Computing kpt #: 115 total cpu time spent up to now is 176.4 secs Computing kpt #: 116 total cpu time spent up to now is 177.4 secs Computing kpt #: 117 total cpu time spent up to now is 178.5 secs Computing kpt #: 118 total cpu time spent up to now is 179.5 secs Computing kpt #: 119 total cpu time spent up to now is 180.6 secs Computing kpt #: 120 total cpu time spent up to now is 181.8 secs Computing kpt #: 121 total cpu time spent up to now is 182.8 secs Computing kpt #: 122 total cpu time spent up to now is 183.8 secs Computing kpt #: 123 total cpu time spent up to now is 184.9 secs Computing kpt #: 124 total cpu time spent up to now is 186.0 secs Computing kpt #: 125 total cpu time spent up to now is 187.1 secs Computing kpt #: 126 total cpu time spent up to now is 188.2 secs Computing kpt #: 127 total cpu time spent up to now is 189.4 secs Computing kpt #: 128 total cpu time spent up to now is 190.6 secs Computing kpt #: 129 total cpu time spent up to now is 192.0 secs Computing kpt #: 130 total cpu time spent up to now is 193.4 secs Computing kpt #: 131 total cpu time spent up to now is 194.8 secs Computing kpt #: 132 total cpu time spent up to now is 196.2 secs Computing kpt #: 133 total cpu time spent up to now is 197.4 secs Computing kpt #: 134 total cpu time spent up to now is 198.7 secs Computing kpt #: 135 total cpu time spent up to now is 200.0 secs Computing kpt #: 136 total cpu time spent up to now is 201.1 secs Computing kpt #: 137 total cpu time spent up to now is 202.3 secs Computing kpt #: 138 total cpu time spent up to now is 203.5 secs Computing kpt #: 139 total cpu time spent up to now is 204.9 secs Computing kpt #: 140 total cpu time spent up to now is 206.3 secs Computing kpt #: 141 total cpu time spent up to now is 207.6 secs Computing kpt #: 142 total cpu time spent up to now is 208.8 secs Computing kpt #: 143 total cpu time spent up to now is 210.0 secs Computing kpt #: 144 total cpu time spent up to now is 211.4 secs Computing kpt #: 145 total cpu time spent up to now is 212.6 secs Computing kpt #: 146 total cpu time spent up to now is 213.7 secs Computing kpt #: 147 total cpu time spent up to now is 214.9 secs Computing kpt #: 148 total cpu time spent up to now is 216.1 secs Computing kpt #: 149 total cpu time spent up to now is 217.2 secs Computing kpt #: 150 total cpu time spent up to now is 218.2 secs Computing kpt #: 151 total cpu time spent up to now is 219.3 secs Computing kpt #: 152 total cpu time spent up to now is 220.3 secs Computing kpt #: 153 total cpu time spent up to now is 221.3 secs Computing kpt #: 154 total cpu time spent up to now is 222.5 secs Computing kpt #: 155 total cpu time spent up to now is 223.6 secs Computing kpt #: 156 total cpu time spent up to now is 224.6 secs Computing kpt #: 157 total cpu time spent up to now is 225.6 secs Computing kpt #: 158 total cpu time spent up to now is 226.5 secs Computing kpt #: 159 total cpu time spent up to now is 227.5 secs Computing kpt #: 160 total cpu time spent up to now is 228.5 secs Computing kpt #: 161 total cpu time spent up to now is 229.4 secs Computing kpt #: 162 total cpu time spent up to now is 230.3 secs Computing kpt #: 163 total cpu time spent up to now is 231.2 secs Computing kpt #: 164 total cpu time spent up to now is 232.1 secs Computing kpt #: 165 total cpu time spent up to now is 233.0 secs Computing kpt #: 166 total cpu time spent up to now is 233.9 secs Computing kpt #: 167 total cpu time spent up to now is 234.8 secs Computing kpt #: 168 total cpu time spent up to now is 236.2 secs Computing kpt #: 169 total cpu time spent up to now is 237.0 secs Computing kpt #: 170 total cpu time spent up to now is 237.9 secs Computing kpt #: 171 total cpu time spent up to now is 238.8 secs Computing kpt #: 172 total cpu time spent up to now is 239.7 secs Computing kpt #: 173 total cpu time spent up to now is 240.6 secs Computing kpt #: 174 total cpu time spent up to now is 241.6 secs Computing kpt #: 175 total cpu time spent up to now is 242.5 secs Computing kpt #: 176 total cpu time spent up to now is 243.4 secs Computing kpt #: 177 total cpu time spent up to now is 244.3 secs Computing kpt #: 178 total cpu time spent up to now is 245.2 secs Computing kpt #: 179 total cpu time spent up to now is 246.1 secs Computing kpt #: 180 total cpu time spent up to now is 247.2 secs Computing kpt #: 181 total cpu time spent up to now is 248.1 secs Computing kpt #: 182 total cpu time spent up to now is 249.1 secs Computing kpt #: 183 total cpu time spent up to now is 250.0 secs Computing kpt #: 184 total cpu time spent up to now is 251.0 secs Computing kpt #: 185 total cpu time spent up to now is 252.1 secs Computing kpt #: 186 total cpu time spent up to now is 253.2 secs Computing kpt #: 187 total cpu time spent up to now is 254.4 secs Computing kpt #: 188 total cpu time spent up to now is 255.4 secs Computing kpt #: 189 total cpu time spent up to now is 256.4 secs Computing kpt #: 190 total cpu time spent up to now is 257.5 secs Computing kpt #: 191 total cpu time spent up to now is 258.5 secs Computing kpt #: 192 total cpu time spent up to now is 259.8 secs Computing kpt #: 193 total cpu time spent up to now is 260.9 secs Computing kpt #: 194 total cpu time spent up to now is 262.1 secs Computing kpt #: 195 total cpu time spent up to now is 263.2 secs Computing kpt #: 196 total cpu time spent up to now is 264.2 secs Computing kpt #: 197 total cpu time spent up to now is 265.4 secs Computing kpt #: 198 total cpu time spent up to now is 266.4 secs Computing kpt #: 199 total cpu time spent up to now is 267.5 secs Computing kpt #: 200 total cpu time spent up to now is 268.6 secs Computing kpt #: 201 total cpu time spent up to now is 269.7 secs Computing kpt #: 202 total cpu time spent up to now is 270.8 secs Computing kpt #: 203 total cpu time spent up to now is 271.9 secs Computing kpt #: 204 total cpu time spent up to now is 273.0 secs Computing kpt #: 205 total cpu time spent up to now is 274.0 secs Computing kpt #: 206 total cpu time spent up to now is 275.2 secs Computing kpt #: 207 total cpu time spent up to now is 276.4 secs Computing kpt #: 208 total cpu time spent up to now is 277.6 secs Computing kpt #: 209 total cpu time spent up to now is 278.9 secs Computing kpt #: 210 total cpu time spent up to now is 280.1 secs Computing kpt #: 211 total cpu time spent up to now is 281.5 secs Computing kpt #: 212 total cpu time spent up to now is 283.0 secs Computing kpt #: 213 total cpu time spent up to now is 284.4 secs Computing kpt #: 214 total cpu time spent up to now is 285.8 secs Computing kpt #: 215 total cpu time spent up to now is 287.1 secs Computing kpt #: 216 total cpu time spent up to now is 288.5 secs Computing kpt #: 217 total cpu time spent up to now is 290.0 secs Computing kpt #: 218 total cpu time spent up to now is 291.3 secs Computing kpt #: 219 total cpu time spent up to now is 292.7 secs Computing kpt #: 220 total cpu time spent up to now is 294.1 secs Computing kpt #: 221 total cpu time spent up to now is 295.5 secs Computing kpt #: 222 total cpu time spent up to now is 296.8 secs Computing kpt #: 223 total cpu time spent up to now is 298.0 secs Computing kpt #: 224 total cpu time spent up to now is 299.3 secs Computing kpt #: 225 total cpu time spent up to now is 300.7 secs Computing kpt #: 226 total cpu time spent up to now is 302.0 secs Computing kpt #: 227 total cpu time spent up to now is 303.2 secs Computing kpt #: 228 total cpu time spent up to now is 304.3 secs Computing kpt #: 229 total cpu time spent up to now is 305.5 secs Computing kpt #: 230 total cpu time spent up to now is 306.7 secs Computing kpt #: 231 total cpu time spent up to now is 307.9 secs Computing kpt #: 232 total cpu time spent up to now is 309.0 secs Computing kpt #: 233 total cpu time spent up to now is 310.1 secs Computing kpt #: 234 total cpu time spent up to now is 311.2 secs Computing kpt #: 235 total cpu time spent up to now is 312.5 secs Computing kpt #: 236 total cpu time spent up to now is 313.7 secs Computing kpt #: 237 total cpu time spent up to now is 314.8 secs Computing kpt #: 238 total cpu time spent up to now is 316.0 secs Computing kpt #: 239 total cpu time spent up to now is 317.1 secs Computing kpt #: 240 total cpu time spent up to now is 318.4 secs Computing kpt #: 241 total cpu time spent up to now is 319.7 secs Computing kpt #: 242 total cpu time spent up to now is 321.0 secs Computing kpt #: 243 total cpu time spent up to now is 322.4 secs Computing kpt #: 244 total cpu time spent up to now is 323.8 secs Computing kpt #: 245 total cpu time spent up to now is 325.3 secs Computing kpt #: 246 total cpu time spent up to now is 326.6 secs Computing kpt #: 247 total cpu time spent up to now is 328.0 secs Computing kpt #: 248 total cpu time spent up to now is 329.4 secs Computing kpt #: 249 total cpu time spent up to now is 330.9 secs Computing kpt #: 250 total cpu time spent up to now is 332.3 secs Computing kpt #: 251 total cpu time spent up to now is 333.5 secs Computing kpt #: 252 total cpu time spent up to now is 334.7 secs Computing kpt #: 253 total cpu time spent up to now is 336.0 secs Computing kpt #: 254 total cpu time spent up to now is 337.3 secs Computing kpt #: 255 total cpu time spent up to now is 338.7 secs Computing kpt #: 256 total cpu time spent up to now is 340.2 secs Computing kpt #: 257 total cpu time spent up to now is 342.5 secs Computing kpt #: 258 total cpu time spent up to now is 344.2 secs Computing kpt #: 259 total cpu time spent up to now is 345.7 secs Computing kpt #: 260 total cpu time spent up to now is 347.1 secs Computing kpt #: 261 total cpu time spent up to now is 348.5 secs Computing kpt #: 262 total cpu time spent up to now is 349.8 secs Computing kpt #: 263 total cpu time spent up to now is 351.0 secs Computing kpt #: 264 total cpu time spent up to now is 352.1 secs Computing kpt #: 265 total cpu time spent up to now is 353.1 secs Computing kpt #: 266 total cpu time spent up to now is 354.3 secs Computing kpt #: 267 total cpu time spent up to now is 355.5 secs Computing kpt #: 268 total cpu time spent up to now is 356.7 secs Computing kpt #: 269 total cpu time spent up to now is 357.8 secs Computing kpt #: 270 total cpu time spent up to now is 358.9 secs Computing kpt #: 271 total cpu time spent up to now is 359.9 secs Computing kpt #: 272 total cpu time spent up to now is 361.0 secs Computing kpt #: 273 total cpu time spent up to now is 362.2 secs Computing kpt #: 274 total cpu time spent up to now is 363.2 secs Computing kpt #: 275 total cpu time spent up to now is 364.3 secs Computing kpt #: 276 total cpu time spent up to now is 365.3 secs Computing kpt #: 277 total cpu time spent up to now is 366.4 secs Computing kpt #: 278 total cpu time spent up to now is 367.6 secs Computing kpt #: 279 total cpu time spent up to now is 368.6 secs Computing kpt #: 280 total cpu time spent up to now is 369.7 secs Computing kpt #: 281 total cpu time spent up to now is 370.7 secs Computing kpt #: 282 total cpu time spent up to now is 371.8 secs Computing kpt #: 283 total cpu time spent up to now is 372.9 secs Computing kpt #: 284 total cpu time spent up to now is 374.0 secs Computing kpt #: 285 total cpu time spent up to now is 375.0 secs Computing kpt #: 286 total cpu time spent up to now is 375.9 secs Computing kpt #: 287 total cpu time spent up to now is 376.9 secs Computing kpt #: 288 total cpu time spent up to now is 377.8 secs Computing kpt #: 289 total cpu time spent up to now is 378.9 secs Computing kpt #: 290 total cpu time spent up to now is 379.9 secs Computing kpt #: 291 total cpu time spent up to now is 380.8 secs Computing kpt #: 292 total cpu time spent up to now is 381.7 secs Computing kpt #: 293 total cpu time spent up to now is 382.6 secs Computing kpt #: 294 total cpu time spent up to now is 383.5 secs Computing kpt #: 295 total cpu time spent up to now is 384.5 secs Computing kpt #: 296 total cpu time spent up to now is 385.5 secs Computing kpt #: 297 total cpu time spent up to now is 386.4 secs Computing kpt #: 298 total cpu time spent up to now is 387.3 secs Computing kpt #: 299 total cpu time spent up to now is 388.2 secs Computing kpt #: 300 total cpu time spent up to now is 389.1 secs Computing kpt #: 301 total cpu time spent up to now is 390.0 secs Computing kpt #: 302 total cpu time spent up to now is 390.9 secs Computing kpt #: 303 total cpu time spent up to now is 392.3 secs Computing kpt #: 304 total cpu time spent up to now is 393.6 secs Computing kpt #: 305 total cpu time spent up to now is 394.9 secs Computing kpt #: 306 total cpu time spent up to now is 396.2 secs Computing kpt #: 307 total cpu time spent up to now is 397.5 secs Computing kpt #: 308 total cpu time spent up to now is 398.7 secs Computing kpt #: 309 total cpu time spent up to now is 399.9 secs Computing kpt #: 310 total cpu time spent up to now is 401.1 secs Computing kpt #: 311 total cpu time spent up to now is 402.3 secs Computing kpt #: 312 total cpu time spent up to now is 403.4 secs Computing kpt #: 313 total cpu time spent up to now is 404.7 secs Computing kpt #: 314 total cpu time spent up to now is 405.9 secs Computing kpt #: 315 total cpu time spent up to now is 407.1 secs Computing kpt #: 316 total cpu time spent up to now is 408.4 secs Computing kpt #: 317 total cpu time spent up to now is 409.6 secs Computing kpt #: 318 total cpu time spent up to now is 411.2 secs Computing kpt #: 319 total cpu time spent up to now is 413.3 secs Computing kpt #: 320 total cpu time spent up to now is 415.5 secs Computing kpt #: 321 total cpu time spent up to now is 417.3 secs Computing kpt #: 322 total cpu time spent up to now is 418.7 secs Computing kpt #: 323 total cpu time spent up to now is 419.9 secs Computing kpt #: 324 total cpu time spent up to now is 421.2 secs Computing kpt #: 325 total cpu time spent up to now is 422.4 secs Computing kpt #: 326 total cpu time spent up to now is 423.6 secs Computing kpt #: 327 total cpu time spent up to now is 424.7 secs Computing kpt #: 328 total cpu time spent up to now is 426.0 secs Computing kpt #: 329 total cpu time spent up to now is 427.3 secs Computing kpt #: 330 total cpu time spent up to now is 428.5 secs Computing kpt #: 331 total cpu time spent up to now is 429.6 secs Computing kpt #: 332 total cpu time spent up to now is 430.8 secs Computing kpt #: 333 total cpu time spent up to now is 432.1 secs Computing kpt #: 334 total cpu time spent up to now is 433.3 secs Computing kpt #: 335 total cpu time spent up to now is 434.2 secs Computing kpt #: 336 total cpu time spent up to now is 435.2 secs Computing kpt #: 337 total cpu time spent up to now is 436.1 secs Computing kpt #: 338 total cpu time spent up to now is 437.0 secs Computing kpt #: 339 total cpu time spent up to now is 438.2 secs Computing kpt #: 340 total cpu time spent up to now is 439.2 secs Computing kpt #: 341 total cpu time spent up to now is 440.3 secs Computing kpt #: 342 total cpu time spent up to now is 441.3 secs Computing kpt #: 343 total cpu time spent up to now is 442.3 secs Computing kpt #: 344 total cpu time spent up to now is 443.4 secs Computing kpt #: 345 total cpu time spent up to now is 444.5 secs Computing kpt #: 346 total cpu time spent up to now is 445.6 secs Computing kpt #: 347 total cpu time spent up to now is 446.6 secs Computing kpt #: 348 total cpu time spent up to now is 447.7 secs Computing kpt #: 349 total cpu time spent up to now is 448.9 secs Computing kpt #: 350 total cpu time spent up to now is 450.0 secs Computing kpt #: 351 total cpu time spent up to now is 451.2 secs Computing kpt #: 352 total cpu time spent up to now is 452.5 secs Computing kpt #: 353 total cpu time spent up to now is 453.8 secs Computing kpt #: 354 total cpu time spent up to now is 455.0 secs Computing kpt #: 355 total cpu time spent up to now is 456.5 secs Computing kpt #: 356 total cpu time spent up to now is 458.0 secs Computing kpt #: 357 total cpu time spent up to now is 459.4 secs Computing kpt #: 358 total cpu time spent up to now is 460.7 secs Computing kpt #: 359 total cpu time spent up to now is 461.9 secs Computing kpt #: 360 total cpu time spent up to now is 463.2 secs Computing kpt #: 361 total cpu time spent up to now is 464.5 secs Computing kpt #: 362 total cpu time spent up to now is 465.9 secs Computing kpt #: 363 total cpu time spent up to now is 467.2 secs Computing kpt #: 364 total cpu time spent up to now is 468.6 secs Computing kpt #: 365 total cpu time spent up to now is 470.4 secs Computing kpt #: 366 total cpu time spent up to now is 471.8 secs ethr = 4.55E-11, avg # of iterations = 29.2 total cpu time spent up to now is 472.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7669 PWs) bands (ev): -40.6190 -40.6190 -9.9165 -9.9165 -2.6641 -2.6641 -1.2762 -1.2762 0.3570 0.3570 0.5904 0.5904 1.2784 1.2784 1.7846 1.7846 1.8012 1.8012 1.8419 1.8419 2.3023 2.3023 10.3087 10.3087 11.2056 11.2056 11.3486 11.3486 12.0801 12.0801 k = 0.0104 0.0060-0.0000 ( 7683 PWs) bands (ev): -40.6190 -40.6190 -9.9163 -9.9163 -2.6640 -2.6640 -1.2757 -1.2757 0.3573 0.3573 0.5904 0.5904 1.2782 1.2782 1.7838 1.7838 1.8011 1.8011 1.8418 1.8418 2.3026 2.3026 10.3099 10.3099 11.2004 11.2004 11.3430 11.3430 12.0911 12.0911 k = 0.0208 0.0120-0.0000 ( 7700 PWs) bands (ev): -40.6190 -40.6190 -9.9158 -9.9158 -2.6636 -2.6636 -1.2744 -1.2744 0.3583 0.3583 0.5904 0.5904 1.2777 1.2777 1.7816 1.7816 1.8008 1.8008 1.8413 1.8413 2.3033 2.3033 10.3134 10.3134 11.1837 11.1837 11.3290 11.3290 12.1222 12.1222 k = 0.0312 0.0180-0.0000 ( 7706 PWs) bands (ev): -40.6190 -40.6190 -9.9151 -9.9151 -2.6631 -2.6631 -1.2721 -1.2721 0.3598 0.3598 0.5903 0.5903 1.2766 1.2766 1.7783 1.7783 1.8000 1.8000 1.8407 1.8407 2.3046 2.3046 10.3193 10.3193 11.1534 11.1534 11.3126 11.3126 12.1690 12.1690 k = 0.0417 0.0241-0.0000 ( 7718 PWs) bands (ev): -40.6190 -40.6190 -9.9140 -9.9140 -2.6623 -2.6623 -1.2689 -1.2689 0.3620 0.3620 0.5901 0.5901 1.2750 1.2750 1.7739 1.7739 1.7985 1.7985 1.8400 1.8400 2.3063 2.3063 10.3274 10.3274 11.1092 11.1092 11.2981 11.2981 12.2243 12.2243 k = 0.0521 0.0301-0.0000 ( 7730 PWs) bands (ev): -40.6190 -40.6190 -9.9126 -9.9126 -2.6612 -2.6612 -1.2649 -1.2649 0.3646 0.3646 0.5899 0.5899 1.2727 1.2727 1.7689 1.7689 1.7963 1.7963 1.8393 1.8393 2.3086 2.3086 10.3375 10.3375 11.0542 11.0542 11.2865 11.2865 12.2675 12.2675 k = 0.0625 0.0361-0.0000 ( 7722 PWs) bands (ev): -40.6189 -40.6189 -9.9109 -9.9109 -2.6600 -2.6600 -1.2599 -1.2599 0.3678 0.3678 0.5896 0.5896 1.2696 1.2696 1.7631 1.7631 1.7933 1.7933 1.8389 1.8389 2.3115 2.3115 10.3493 10.3493 10.9919 10.9919 11.2768 11.2768 12.2597 12.2597 k = 0.0729 0.0421-0.0000 ( 7728 PWs) bands (ev): -40.6189 -40.6189 -9.9090 -9.9090 -2.6585 -2.6585 -1.2541 -1.2541 0.3714 0.3714 0.5893 0.5893 1.2655 1.2655 1.7569 1.7569 1.7897 1.7897 1.8388 1.8388 2.3149 2.3149 10.3625 10.3625 10.9253 10.9253 11.2680 11.2680 12.2260 12.2260 k = 0.0833 0.0481-0.0000 ( 7732 PWs) bands (ev): -40.6189 -40.6189 -9.9067 -9.9067 -2.6569 -2.6569 -1.2474 -1.2474 0.3752 0.3752 0.5888 0.5888 1.2601 1.2601 1.7500 1.7500 1.7857 1.7857 1.8393 1.8393 2.3190 2.3190 10.3765 10.3765 10.8568 10.8568 11.2595 11.2595 12.1823 12.1823 k = 0.0938 0.0541-0.0000 ( 7732 PWs) bands (ev): -40.6189 -40.6189 -9.9042 -9.9042 -2.6550 -2.6550 -1.2399 -1.2399 0.3794 0.3794 0.5883 0.5883 1.2533 1.2533 1.7425 1.7425 1.7815 1.7815 1.8407 1.8407 2.3237 2.3237 10.3901 10.3901 10.7884 10.7884 11.2510 11.2510 12.1316 12.1316 k = 0.1042 0.0601-0.0000 ( 7724 PWs) bands (ev): -40.6188 -40.6188 -9.9014 -9.9014 -2.6529 -2.6529 -1.2315 -1.2315 0.3837 0.3837 0.5876 0.5876 1.2448 1.2448 1.7343 1.7343 1.7773 1.7773 1.8431 1.8431 2.3292 2.3292 10.4017 10.4017 10.7223 10.7223 11.2422 11.2422 12.0746 12.0746 k = 0.1146 0.0662-0.0000 ( 7724 PWs) bands (ev): -40.6188 -40.6188 -9.8984 -9.8984 -2.6507 -2.6507 -1.2223 -1.2223 0.3880 0.3880 0.5867 0.5867 1.2345 1.2345 1.7254 1.7254 1.7732 1.7732 1.8471 1.8471 2.3353 2.3353 10.4076 10.4076 10.6624 10.6624 11.2331 11.2331 12.0119 12.0119 k = 0.1250 0.0722-0.0000 ( 7716 PWs) bands (ev): -40.6188 -40.6188 -9.8951 -9.8951 -2.6483 -2.6483 -1.2124 -1.2124 0.3923 0.3923 0.5857 0.5857 1.2221 1.2221 1.7157 1.7157 1.7691 1.7691 1.8531 1.8531 2.3424 2.3424 10.4012 10.4012 10.6152 10.6152 11.2238 11.2238 11.9438 11.9438 k = 0.1354 0.0782-0.0000 ( 7712 PWs) bands (ev): -40.6187 -40.6187 -9.8916 -9.8916 -2.6457 -2.6457 -1.2016 -1.2016 0.3965 0.3965 0.5845 0.5845 1.2075 1.2075 1.7053 1.7053 1.7650 1.7650 1.8615 1.8615 2.3502 2.3502 10.3747 10.3747 10.5880 10.5880 11.2141 11.2141 11.8709 11.8709 k = 0.1458 0.0842-0.0000 ( 7718 PWs) bands (ev): -40.6187 -40.6187 -9.8879 -9.8879 -2.6429 -2.6429 -1.1901 -1.1901 0.4005 0.4005 0.5830 0.5830 1.1908 1.1908 1.6941 1.6941 1.7607 1.7607 1.8726 1.8726 2.3591 2.3591 10.3284 10.3284 10.5801 10.5801 11.2041 11.2041 11.7941 11.7941 k = 0.1562 0.0902-0.0000 ( 7710 PWs) bands (ev): -40.6187 -40.6187 -9.8840 -9.8840 -2.6401 -2.6401 -1.1780 -1.1780 0.4042 0.4042 0.5814 0.5814 1.1720 1.1720 1.6823 1.6823 1.7561 1.7561 1.8867 1.8867 2.3690 2.3690 10.2701 10.2701 10.5824 10.5824 11.1940 11.1940 11.7143 11.7143 k = 0.1667 0.0962-0.0000 ( 7706 PWs) bands (ev): -40.6186 -40.6186 -9.8799 -9.8799 -2.6370 -2.6370 -1.1651 -1.1651 0.4075 0.4075 0.5794 0.5794 1.1510 1.1510 1.6700 1.6700 1.7511 1.7511 1.9039 1.9039 2.3800 2.3800 10.2062 10.2062 10.5871 10.5871 11.1839 11.1839 11.6333 11.6333 k = 0.1771 0.1022-0.0000 ( 7698 PWs) bands (ev): -40.6186 -40.6186 -9.8756 -9.8756 -2.6339 -2.6339 -1.1515 -1.1515 0.4105 0.4105 0.5772 0.5772 1.1281 1.1281 1.6572 1.6572 1.7457 1.7457 1.9241 1.9241 2.3924 2.3924 10.1399 10.1399 10.5889 10.5889 11.1739 11.1739 11.5533 11.5533 k = 0.1875 0.1083-0.0000 ( 7706 PWs) bands (ev): -40.6185 -40.6185 -9.8712 -9.8712 -2.6307 -2.6307 -1.1374 -1.1374 0.4129 0.4129 0.5747 0.5747 1.1035 1.1035 1.6439 1.6439 1.7398 1.7398 1.9473 1.9473 2.4062 2.4062 10.0729 10.0729 10.5832 10.5832 11.1643 11.1643 11.4772 11.4772 k = 0.1979 0.1143-0.0000 ( 7706 PWs) bands (ev): -40.6185 -40.6185 -9.8666 -9.8666 -2.6273 -2.6273 -1.1227 -1.1227 0.4148 0.4148 0.5719 0.5719 1.0772 1.0772 1.6304 1.6304 1.7334 1.7334 1.9731 1.9731 2.4216 2.4216 10.0058 10.0058 10.5657 10.5657 11.1550 11.1550 11.4090 11.4090 k = 0.2083 0.1203-0.0000 ( 7698 PWs) bands (ev): -40.6184 -40.6184 -9.8620 -9.8620 -2.6239 -2.6239 -1.1074 -1.1074 0.4162 0.4162 0.5689 0.5689 1.0496 1.0496 1.6166 1.6166 1.7267 1.7267 2.0012 2.0012 2.4389 2.4389 9.9392 9.9392 10.5326 10.5326 11.1461 11.1461 11.3526 11.3526 k = 0.2188 0.1263-0.0000 ( 7698 PWs) bands (ev): -40.6184 -40.6184 -9.8572 -9.8572 -2.6204 -2.6204 -1.0916 -1.0916 0.4170 0.4170 0.5656 0.5656 1.0209 1.0209 1.6027 1.6027 1.7196 1.7196 2.0312 2.0312 2.4584 2.4584 9.8732 9.8732 10.4811 10.4811 11.1368 11.1368 11.3117 11.3117 k = 0.2292 0.1323-0.0000 ( 7696 PWs) bands (ev): -40.6184 -40.6184 -9.8524 -9.8524 -2.6169 -2.6169 -1.0754 -1.0754 0.4171 0.4171 0.5620 0.5620 0.9913 0.9913 1.5886 1.5886 1.7123 1.7123 2.0625 2.0625 2.4803 2.4803 9.8080 9.8080 10.4109 10.4109 11.1261 11.1261 11.2880 11.2880 k = 0.2396 0.1383-0.0000 ( 7694 PWs) bands (ev): -40.6183 -40.6183 -9.8475 -9.8475 -2.6133 -2.6133 -1.0588 -1.0588 0.4166 0.4166 0.5582 0.5582 0.9610 0.9610 1.5746 1.5746 1.7046 1.7046 2.0946 2.0946 2.5051 2.5051 9.7434 9.7434 10.3240 10.3240 11.1136 11.1136 11.2807 11.2807 k = 0.2500 0.1443-0.0000 ( 7694 PWs) bands (ev): -40.6183 -40.6183 -9.8426 -9.8426 -2.6097 -2.6097 -1.0418 -1.0418 0.4155 0.4155 0.5542 0.5542 0.9301 0.9301 1.5605 1.5605 1.6969 1.6969 2.1269 2.1269 2.5332 2.5332 9.6792 9.6792 10.2238 10.2238 11.1000 11.1000 11.2862 11.2862 k = 0.2604 0.1504-0.0000 ( 7690 PWs) bands (ev): -40.6182 -40.6182 -9.8377 -9.8377 -2.6061 -2.6061 -1.0246 -1.0246 0.4137 0.4137 0.5500 0.5500 0.8990 0.8990 1.5466 1.5466 1.6889 1.6889 2.1587 2.1587 2.5648 2.5648 9.6151 9.6151 10.1142 10.1142 11.0861 11.0861 11.3010 11.3010 k = 0.2708 0.1564-0.0000 ( 7686 PWs) bands (ev): -40.6182 -40.6182 -9.8327 -9.8327 -2.6025 -2.6025 -1.0071 -1.0071 0.4113 0.4113 0.5457 0.5457 0.8678 0.8678 1.5328 1.5328 1.6809 1.6809 2.1896 2.1896 2.6005 2.6005 9.5504 9.5504 9.9990 9.9990 11.0725 11.0725 11.3219 11.3219 k = 0.2812 0.1624-0.0000 ( 7690 PWs) bands (ev): -40.6181 -40.6181 -9.8278 -9.8278 -2.5989 -2.5989 -0.9894 -0.9894 0.4083 0.4083 0.5413 0.5413 0.8367 0.8367 1.5192 1.5192 1.6729 1.6729 2.2189 2.2189 2.6402 2.6402 9.4836 9.4836 9.8818 9.8818 11.0594 11.0594 11.3468 11.3468 k = 0.2917 0.1684-0.0000 ( 7686 PWs) bands (ev): -40.6181 -40.6181 -9.8230 -9.8230 -2.5954 -2.5954 -0.9717 -0.9717 0.4047 0.4047 0.5369 0.5369 0.8058 0.8058 1.5058 1.5058 1.6649 1.6649 2.2464 2.2464 2.6841 2.6841 9.4128 9.4128 9.7668 9.7668 11.0468 11.0468 11.3743 11.3743 k = 0.3021 0.1744-0.0000 ( 7682 PWs) bands (ev): -40.6180 -40.6180 -9.8182 -9.8182 -2.5919 -2.5919 -0.9539 -0.9539 0.4005 0.4005 0.5325 0.5325 0.7754 0.7754 1.4928 1.4928 1.6570 1.6570 2.2720 2.2720 2.7319 2.7319 9.3349 9.3349 9.6585 9.6585 11.0348 11.0348 11.4032 11.4032 k = 0.3125 0.1804-0.0000 ( 7680 PWs) bands (ev): -40.6180 -40.6180 -9.8136 -9.8136 -2.5884 -2.5884 -0.9362 -0.9362 0.3959 0.3959 0.5280 0.5280 0.7456 0.7456 1.4802 1.4802 1.6491 1.6491 2.2956 2.2956 2.7835 2.7835 9.2466 9.2466 9.5617 9.5617 11.0233 11.0233 11.4328 11.4328 k = 0.3229 0.1864-0.0000 ( 7670 PWs) bands (ev): -40.6179 -40.6179 -9.8090 -9.8090 -2.5851 -2.5851 -0.9186 -0.9186 0.3909 0.3909 0.5235 0.5235 0.7166 0.7166 1.4679 1.4679 1.6415 1.6415 2.3172 2.3172 2.8382 2.8382 9.1465 9.1465 9.4790 9.4790 11.0123 11.0123 11.4625 11.4625 k = 0.3333 0.1925-0.0000 ( 7670 PWs) bands (ev): -40.6179 -40.6179 -9.8046 -9.8046 -2.5818 -2.5818 -0.9013 -0.9013 0.3856 0.3856 0.5190 0.5190 0.6884 0.6884 1.4561 1.4561 1.6340 1.6340 2.3370 2.3370 2.8957 2.8957 9.0363 9.0363 9.4096 9.4096 11.0018 11.0018 11.4917 11.4917 k = 0.3438 0.1985-0.0000 ( 7670 PWs) bands (ev): -40.6178 -40.6178 -9.8003 -9.8003 -2.5786 -2.5786 -0.8842 -0.8842 0.3801 0.3801 0.5143 0.5143 0.6615 0.6615 1.4448 1.4448 1.6267 1.6267 2.3552 2.3552 2.9552 2.9552 8.9196 8.9196 9.3509 9.3509 10.9919 10.9919 11.5202 11.5202 k = 0.3542 0.2045-0.0000 ( 7674 PWs) bands (ev): -40.6178 -40.6178 -9.7962 -9.7962 -2.5756 -2.5756 -0.8676 -0.8676 0.3746 0.3746 0.5094 0.5094 0.6358 0.6358 1.4340 1.4340 1.6198 1.6198 2.3718 2.3718 3.0162 3.0162 8.8000 8.8000 9.3001 9.3001 10.9825 10.9825 11.5476 11.5476 k = 0.3646 0.2105-0.0000 ( 7676 PWs) bands (ev): -40.6178 -40.6178 -9.7923 -9.7923 -2.5727 -2.5727 -0.8514 -0.8514 0.3690 0.3690 0.5041 0.5041 0.6119 0.6119 1.4238 1.4238 1.6131 1.6131 2.3870 2.3870 3.0780 3.0780 8.6802 8.6802 9.2555 9.2555 10.9737 10.9737 11.5737 11.5737 k = 0.3750 0.2165-0.0000 ( 7660 PWs) bands (ev): -40.6177 -40.6177 -9.7886 -9.7886 -2.5700 -2.5700 -0.8359 -0.8359 0.3637 0.3637 0.4980 0.4980 0.5900 0.5900 1.4143 1.4143 1.6069 1.6069 2.4009 2.4009 3.1399 3.1399 8.5625 8.5625 9.2157 9.2157 10.9654 10.9654 11.5983 11.5983 k = 0.3854 0.2225-0.0000 ( 7660 PWs) bands (ev): -40.6177 -40.6177 -9.7851 -9.7851 -2.5674 -2.5674 -0.8211 -0.8211 0.3587 0.3587 0.4908 0.4908 0.5706 0.5706 1.4053 1.4053 1.6009 1.6009 2.4136 2.4136 3.2013 3.2013 8.4482 8.4482 9.1801 9.1801 10.9577 10.9577 11.6211 11.6211 k = 0.3958 0.2285-0.0000 ( 7654 PWs) bands (ev): -40.6177 -40.6177 -9.7819 -9.7819 -2.5650 -2.5650 -0.8070 -0.8070 0.3542 0.3542 0.4818 0.4818 0.5544 0.5544 1.3971 1.3971 1.5954 1.5954 2.4251 2.4251 3.2613 3.2613 8.3389 8.3389 9.1481 9.1481 10.9507 10.9507 11.6422 11.6422 k = 0.4062 0.2345-0.0000 ( 7646 PWs) bands (ev): -40.6176 -40.6176 -9.7789 -9.7789 -2.5628 -2.5628 -0.7939 -0.7939 0.3503 0.3503 0.4708 0.4708 0.5417 0.5417 1.3895 1.3895 1.5904 1.5904 2.4355 2.4355 3.3192 3.3192 8.2356 8.2356 9.1196 9.1196 10.9442 10.9442 11.6614 11.6614 k = 0.4167 0.2406-0.0000 ( 7638 PWs) bands (ev): -40.6176 -40.6176 -9.7762 -9.7762 -2.5607 -2.5607 -0.7819 -0.7819 0.3471 0.3471 0.4582 0.4582 0.5323 0.5323 1.3827 1.3827 1.5858 1.5858 2.4448 2.4448 3.3742 3.3742 8.1395 8.1395 9.0943 9.0943 10.9384 10.9384 11.6787 11.6787 k = 0.4271 0.2466-0.0000 ( 7640 PWs) bands (ev): -40.6176 -40.6176 -9.7738 -9.7738 -2.5589 -2.5589 -0.7709 -0.7709 0.3449 0.3449 0.4445 0.4445 0.5255 0.5255 1.3766 1.3766 1.5817 1.5817 2.4530 2.4530 3.4255 3.4255 8.0515 8.0515 9.0721 9.0721 10.9333 10.9333 11.6940 11.6940 k = 0.4375 0.2526-0.0000 ( 7644 PWs) bands (ev): -40.6176 -40.6176 -9.7717 -9.7717 -2.5574 -2.5574 -0.7612 -0.7612 0.3436 0.3436 0.4306 0.4306 0.5206 0.5206 1.3713 1.3713 1.5781 1.5781 2.4600 2.4600 3.4722 3.4722 7.9728 7.9728 9.0529 9.0529 10.9288 10.9288 11.7072 11.7072 k = 0.4479 0.2586-0.0000 ( 7634 PWs) bands (ev): -40.6175 -40.6175 -9.7699 -9.7699 -2.5560 -2.5560 -0.7528 -0.7528 0.3433 0.3433 0.4171 0.4171 0.5171 0.5171 1.3668 1.3668 1.5750 1.5750 2.4660 2.4660 3.5136 3.5136 7.9042 7.9042 9.0367 9.0367 10.9249 10.9249 11.7184 11.7184 k = 0.4583 0.2646-0.0000 ( 7636 PWs) bands (ev): -40.6175 -40.6175 -9.7684 -9.7684 -2.5549 -2.5549 -0.7458 -0.7458 0.3443 0.3443 0.4044 0.4044 0.5145 0.5145 1.3631 1.3631 1.5725 1.5725 2.4710 2.4710 3.5487 3.5487 7.8467 7.8467 9.0235 9.0235 10.9218 10.9218 11.7275 11.7275 k = 0.4688 0.2706-0.0000 ( 7622 PWs) bands (ev): -40.6175 -40.6175 -9.7673 -9.7673 -2.5540 -2.5540 -0.7403 -0.7403 0.3463 0.3463 0.3930 0.3930 0.5126 0.5126 1.3602 1.3602 1.5705 1.5705 2.4748 2.4748 3.5769 3.5769 7.8010 7.8010 9.0133 9.0133 10.9194 10.9194 11.7346 11.7346 k = 0.4792 0.2766-0.0000 ( 7622 PWs) bands (ev): -40.6175 -40.6175 -9.7664 -9.7664 -2.5534 -2.5534 -0.7363 -0.7363 0.3494 0.3494 0.3830 0.3830 0.5114 0.5114 1.3581 1.3581 1.5691 1.5691 2.4775 2.4775 3.5975 3.5975 7.7678 7.7678 9.0060 9.0060 10.9176 10.9176 11.7397 11.7397 k = 0.4896 0.2827-0.0000 ( 7638 PWs) bands (ev): -40.6175 -40.6175 -9.7659 -9.7659 -2.5530 -2.5530 -0.7339 -0.7339 0.3531 0.3531 0.3752 0.3752 0.5106 0.5106 1.3568 1.3568 1.5682 1.5682 2.4792 2.4792 3.6100 3.6100 7.7477 7.7477 9.0016 9.0016 10.9166 10.9166 11.7428 11.7428 k = 0.5000 0.2887-0.0000 ( 7640 PWs) bands (ev): -40.6175 -40.6175 -9.7658 -9.7658 -2.5529 -2.5529 -0.7331 -0.7331 0.3551 0.3551 0.3718 0.3718 0.5104 0.5104 1.3564 1.3564 1.5679 1.5679 2.4797 2.4797 3.6143 3.6143 7.7410 7.7410 9.0001 9.0001 10.9162 10.9162 11.7438 11.7438 k = 0.5000 0.2887-0.0000 ( 7640 PWs) bands (ev): -40.6175 -40.6175 -9.7658 -9.7658 -2.5529 -2.5529 -0.7331 -0.7331 0.3551 0.3551 0.3718 0.3718 0.5104 0.5104 1.3564 1.3564 1.5679 1.5679 2.4797 2.4797 3.6143 3.6143 7.7410 7.7410 9.0001 9.0001 10.9162 10.9162 11.7438 11.7438 k = 0.4940 0.2990-0.0000 ( 7624 PWs) bands (ev): -40.6175 -40.6175 -9.7657 -9.7657 -2.5528 -2.5528 -0.7329 -0.7328 0.3526 0.3580 0.3702 0.3735 0.5102 0.5107 1.3537 1.3552 1.5681 1.5702 2.4790 2.4803 3.6140 3.6145 7.7430 7.7432 8.9982 9.0031 10.9101 10.9155 11.7434 11.7464 k = 0.4881 0.3093-0.0000 ( 7620 PWs) bands (ev): -40.6175 -40.6175 -9.7656 -9.7656 -2.5527 -2.5527 -0.7324 -0.7323 0.3505 0.3613 0.3689 0.3755 0.5101 0.5112 1.3472 1.3503 1.5706 1.5747 2.4781 2.4806 3.6136 3.6147 7.7492 7.7498 8.9973 9.0071 10.8972 10.9081 11.7448 11.7510 k = 0.4821 0.3196-0.0000 ( 7626 PWs) bands (ev): -40.6175 -40.6175 -9.7653 -9.7653 -2.5526 -2.5525 -0.7315 -0.7313 0.3489 0.3649 0.3679 0.3778 0.5100 0.5118 1.3373 1.3420 1.5751 1.5812 2.4771 2.4808 3.6133 3.6149 7.7597 7.7605 8.9974 9.0121 10.8778 10.8942 11.7473 11.7568 k = 0.4762 0.3299-0.0000 ( 7638 PWs) bands (ev): -40.6175 -40.6175 -9.7649 -9.7649 -2.5523 -2.5523 -0.7303 -0.7300 0.3477 0.3670 0.3689 0.3802 0.5099 0.5127 1.3243 1.3309 1.5810 1.5892 2.4759 2.4807 3.6130 3.6151 7.7743 7.7755 8.9985 9.0182 10.8524 10.8742 11.7493 11.7625 k = 0.4702 0.3402-0.0000 ( 7652 PWs) bands (ev): -40.6175 -40.6175 -9.7644 -9.7644 -2.5520 -2.5519 -0.7287 -0.7284 0.3469 0.3664 0.3731 0.3829 0.5098 0.5138 1.3088 1.3174 1.5881 1.5983 2.4747 2.4804 3.6126 3.6152 7.7931 7.7947 9.0005 9.0253 10.8213 10.8486 11.7480 11.7652 k = 0.4643 0.3505-0.0000 ( 7654 PWs) bands (ev): -40.6175 -40.6175 -9.7638 -9.7638 -2.5517 -2.5515 -0.7268 -0.7264 0.3466 0.3659 0.3776 0.3859 0.5097 0.5153 1.2912 1.3019 1.5959 1.6081 2.4735 2.4800 3.6123 3.6154 7.8159 7.8181 9.0034 9.0335 10.7852 10.8179 11.7395 11.7602 k = 0.4583 0.3608-0.0000 ( 7658 PWs) bands (ev): -40.6175 -40.6175 -9.7632 -9.7632 -2.5512 -2.5511 -0.7245 -0.7241 0.3467 0.3656 0.3823 0.3890 0.5094 0.5171 1.2719 1.2849 1.6040 1.6184 2.4723 2.4794 3.6121 3.6155 7.8427 7.8455 9.0073 9.0426 10.7446 10.7829 11.7180 11.7405 k = 0.4524 0.3712-0.0000 ( 7670 PWs) bands (ev): -40.6175 -40.6175 -9.7624 -9.7624 -2.5507 -2.5506 -0.7220 -0.7214 0.3472 0.3654 0.3870 0.3923 0.5090 0.5192 1.2510 1.2666 1.6124 1.6290 2.4712 2.4788 3.6120 3.6158 7.8734 7.8770 9.0119 9.0528 10.7004 10.7442 11.6775 11.6979 k = 0.4464 0.3815-0.0000 ( 7668 PWs) bands (ev): -40.6175 -40.6175 -9.7616 -9.7616 -2.5502 -2.5500 -0.7191 -0.7185 0.3481 0.3654 0.3918 0.3957 0.5084 0.5218 1.2290 1.2474 1.6207 1.6396 2.4703 2.4780 3.6121 3.6161 7.9080 7.9124 9.0173 9.0639 10.6530 10.7024 11.6140 11.6281 k = 0.4405 0.3918-0.0000 ( 7664 PWs) bands (ev): -40.6175 -40.6175 -9.7606 -9.7606 -2.5496 -2.5494 -0.7161 -0.7154 0.3495 0.3655 0.3966 0.3993 0.5075 0.5249 1.2059 1.2275 1.6289 1.6501 2.4695 2.4773 3.6123 3.6166 7.9462 7.9517 9.0235 9.0760 10.6032 10.6583 11.5286 11.5336 k = 0.4345 0.4021-0.0000 ( 7664 PWs) bands (ev): -40.6174 -40.6174 -9.7597 -9.7597 -2.5490 -2.5488 -0.7127 -0.7120 0.3512 0.3656 0.4014 0.4030 0.5065 0.5285 1.1821 1.2070 1.6369 1.6605 2.4690 2.4767 3.6127 3.6172 7.9881 7.9947 9.0303 9.0889 10.5515 10.6124 11.4211 11.4257 k = 0.4286 0.4124-0.0000 ( 7664 PWs) bands (ev): -40.6174 -40.6174 -9.7587 -9.7587 -2.5483 -2.5481 -0.7092 -0.7084 0.3533 0.3658 0.4059 0.4067 0.5052 0.5327 1.1576 1.1862 1.6446 1.6706 2.4687 2.4761 3.6134 3.6181 8.0334 8.0415 9.0377 9.1027 10.4986 10.5654 11.2969 11.3104 k = 0.4226 0.4227-0.0000 ( 7680 PWs) bands (ev): -40.6174 -40.6174 -9.7576 -9.7576 -2.5476 -2.5474 -0.7055 -0.7047 0.3557 0.3660 0.4102 0.4105 0.5036 0.5375 1.1326 1.1653 1.6519 1.6803 2.4688 2.4757 3.6143 3.6191 8.0820 8.0919 9.0455 9.1172 10.4450 10.5176 11.1657 11.1868 k = 0.4167 0.4330-0.0000 ( 7684 PWs) bands (ev): -40.6174 -40.6174 -9.7565 -9.7565 -2.5469 -2.5467 -0.7017 -0.7008 0.3585 0.3661 0.4142 0.4143 0.5018 0.5430 1.1074 1.1446 1.6588 1.6896 2.4692 2.4755 3.6156 3.6205 8.1338 8.1458 9.0537 9.1324 10.3911 10.4695 11.0304 11.0581 k = 0.4107 0.4433-0.0000 ( 7688 PWs) bands (ev): -40.6174 -40.6174 -9.7554 -9.7554 -2.5462 -2.5459 -0.6978 -0.6968 0.3616 0.3662 0.4178 0.4181 0.4997 0.5490 1.0821 1.1241 1.6652 1.6984 2.4699 2.4756 3.6172 3.6221 8.1885 8.2030 9.0622 9.1481 10.3375 10.4212 10.8935 10.9267 k = 0.4048 0.4536-0.0000 ( 7678 PWs) bands (ev): -40.6174 -40.6174 -9.7543 -9.7543 -2.5455 -2.5452 -0.6938 -0.6928 0.3649 0.3663 0.4212 0.4216 0.4973 0.5557 1.0569 1.1040 1.6711 1.7067 2.4710 2.4759 3.6191 3.6241 8.2461 8.2635 9.0708 9.1643 10.2845 10.3727 10.7570 10.7942 k = 0.3988 0.4639-0.0000 ( 7678 PWs) bands (ev): -40.6174 -40.6174 -9.7532 -9.7532 -2.5447 -2.5445 -0.6898 -0.6888 0.3662 0.3685 0.4245 0.4247 0.4946 0.5630 1.0319 1.0847 1.6764 1.7143 2.4724 2.4766 3.6214 3.6264 8.3062 8.3272 9.0794 9.1806 10.2325 10.3230 10.6236 10.6623 k = 0.3929 0.4743-0.0000 ( 7682 PWs) bands (ev): -40.6174 -40.6174 -9.7522 -9.7522 -2.5440 -2.5437 -0.6859 -0.6848 0.3659 0.3722 0.4274 0.4276 0.4917 0.5707 1.0075 1.0662 1.6812 1.7213 2.4742 2.4775 3.6240 3.6290 8.3686 8.3939 9.0878 9.1970 10.1817 10.2690 10.4975 10.5323 k = 0.3869 0.4846-0.0000 ( 7674 PWs) bands (ev): -40.6174 -40.6174 -9.7511 -9.7511 -2.5433 -2.5430 -0.6820 -0.6809 0.3655 0.3761 0.4301 0.4302 0.4886 0.5788 0.9837 1.0489 1.6855 1.7275 2.4762 2.4787 3.6270 3.6320 8.4329 8.4635 9.0959 9.2132 10.1319 10.2031 10.3876 10.4061 k = 0.3810 0.4949-0.0000 ( 7662 PWs) bands (ev): -40.6174 -40.6174 -9.7502 -9.7502 -2.5427 -2.5424 -0.6783 -0.6771 0.3650 0.3801 0.4325 0.4326 0.4853 0.5871 0.9609 1.0328 1.6891 1.7330 2.4784 2.4802 3.6303 3.6352 8.4988 8.5358 9.1036 9.2287 10.0823 10.1149 10.2861 10.3055 k = 0.3750 0.5052-0.0000 ( 7662 PWs) bands (ev): -40.6174 -40.6174 -9.7492 -9.7492 -2.5421 -2.5417 -0.6748 -0.6736 0.3644 0.3841 0.4346 0.4348 0.4817 0.5955 0.9393 1.0182 1.6922 1.7378 2.4807 2.4818 3.6337 3.6386 8.5655 8.6108 9.1106 9.2433 10.0065 10.0297 10.1773 10.2500 k = 0.3690 0.5155-0.0000 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.7484 -9.7484 -2.5415 -2.5412 -0.6716 -0.6703 0.3637 0.3880 0.4365 0.4367 0.4780 0.6037 0.9194 1.0052 1.6948 1.7418 2.4831 2.4836 3.6373 3.6422 8.6324 8.6880 9.1168 9.2562 9.8897 9.9662 10.0896 10.2105 k = 0.3631 0.5258-0.0000 ( 7660 PWs) bands (ev): -40.6173 -40.6173 -9.7477 -9.7477 -2.5410 -2.5407 -0.6687 -0.6674 0.3629 0.3917 0.4383 0.4384 0.4742 0.6115 0.9014 0.9940 1.6969 1.7451 2.4853 2.4853 3.6410 3.6458 8.6981 8.7673 9.1222 9.2670 9.7720 9.8872 10.0302 10.1804 k = 0.3571 0.5361-0.0000 ( 7664 PWs) bands (ev): -40.6173 -40.6173 -9.7470 -9.7470 -2.5406 -2.5402 -0.6661 -0.6648 0.3621 0.3950 0.4399 0.4401 0.4701 0.6184 0.8858 0.9847 1.6984 1.7476 2.4870 2.4874 3.6444 3.6492 8.7609 8.8481 9.1266 9.2749 9.6573 9.8036 9.9912 10.1571 k = 0.3512 0.5464-0.0000 ( 7660 PWs) bands (ev): -40.6173 -40.6173 -9.7465 -9.7465 -2.5402 -2.5399 -0.6641 -0.6627 0.3613 0.3978 0.4411 0.4421 0.4659 0.6243 0.8730 0.9774 1.6996 1.7495 2.4885 2.4892 3.6476 3.6523 8.8180 8.9295 9.1299 9.2793 9.5481 9.7279 9.9641 10.1396 k = 0.3452 0.5567-0.0000 ( 7654 PWs) bands (ev): -40.6173 -40.6173 -9.7461 -9.7461 -2.5399 -2.5396 -0.6625 -0.6612 0.3607 0.3999 0.4421 0.4446 0.4617 0.6286 0.8636 0.9722 1.7003 1.7508 2.4897 2.4906 3.6501 3.6548 8.8651 9.0091 9.1322 9.2802 9.4478 9.6681 9.9459 10.1274 k = 0.3393 0.5670-0.0000 ( 7654 PWs) bands (ev): -40.6173 -40.6173 -9.7459 -9.7459 -2.5398 -2.5394 -0.6615 -0.6602 0.3602 0.4011 0.4427 0.4475 0.4576 0.6313 0.8578 0.9691 1.7007 1.7515 2.4905 2.4915 3.6519 3.6566 8.8967 9.0794 9.1334 9.2789 9.3647 9.6299 9.9352 10.1202 k = 0.3333 0.5774-0.0000 ( 7650 PWs) bands (ev): -40.6173 -40.6173 -9.7458 -9.7458 -2.5397 -2.5394 -0.6612 -0.6598 0.3601 0.4015 0.4429 0.4494 0.4552 0.6321 0.8559 0.9681 1.7008 1.7517 2.4908 2.4919 3.6525 3.6572 8.9078 9.1135 9.1334 9.2781 9.3266 9.6170 9.9318 10.1179 k = 0.3333 0.5774-0.0000 ( 7650 PWs) bands (ev): -40.6173 -40.6173 -9.7458 -9.7458 -2.5397 -2.5394 -0.6612 -0.6598 0.3601 0.4015 0.4429 0.4494 0.4552 0.6321 0.8559 0.9681 1.7008 1.7517 2.4908 2.4919 3.6525 3.6572 8.9078 9.1135 9.1334 9.2781 9.3266 9.6170 9.9318 10.1179 k = 0.3274 0.5670-0.0000 ( 7650 PWs) bands (ev): -40.6173 -40.6173 -9.7459 -9.7459 -2.5398 -2.5394 -0.6615 -0.6602 0.3603 0.4011 0.4427 0.4473 0.4579 0.6313 0.8577 0.9691 1.7007 1.7515 2.4905 2.4915 3.6518 3.6564 8.8975 9.0810 9.1337 9.2789 9.3631 9.6295 9.9351 10.1202 k = 0.3214 0.5567-0.0000 ( 7646 PWs) bands (ev): -40.6173 -40.6173 -9.7462 -9.7462 -2.5400 -2.5396 -0.6626 -0.6613 0.3609 0.4000 0.4420 0.4439 0.4628 0.6294 0.8631 0.9721 1.7005 1.7510 2.4895 2.4904 3.6493 3.6540 8.8709 9.0182 9.1333 9.2799 9.4393 9.6650 9.9447 10.1269 k = 0.3155 0.5464-0.0000 ( 7650 PWs) bands (ev): -40.6173 -40.6173 -9.7466 -9.7466 -2.5403 -2.5399 -0.6646 -0.6633 0.3619 0.3982 0.4408 0.4408 0.4685 0.6267 0.8714 0.9769 1.7001 1.7501 2.4877 2.4885 3.6446 3.6494 8.8351 8.9523 9.1326 9.2795 9.5283 9.7188 9.9601 10.1379 k = 0.3095 0.5361-0.0000 ( 7662 PWs) bands (ev): -40.6173 -40.6173 -9.7473 -9.7473 -2.5407 -2.5404 -0.6674 -0.6661 0.3636 0.3958 0.4385 0.4392 0.4748 0.6237 0.8824 0.9835 1.6997 1.7491 2.4852 2.4858 3.6376 3.6424 8.7964 8.8910 9.1320 9.2771 9.6226 9.7857 9.9811 10.1529 k = 0.3036 0.5258-0.0000 ( 7664 PWs) bands (ev): -40.6173 -40.6173 -9.7481 -9.7481 -2.5413 -2.5410 -0.6711 -0.6698 0.3657 0.3930 0.4371 0.4371 0.4816 0.6210 0.8955 0.9917 1.6992 1.7480 2.4818 2.4823 3.6278 3.6327 8.7592 8.8369 9.1318 9.2732 9.7197 9.8611 10.0077 10.1719 k = 0.2976 0.5155-0.0000 ( 7670 PWs) bands (ev): -40.6174 -40.6174 -9.7492 -9.7492 -2.5421 -2.5418 -0.6757 -0.6745 0.3685 0.3898 0.4348 0.4367 0.4888 0.6189 0.9103 1.0014 1.6988 1.7467 2.4776 2.4778 3.6149 3.6199 8.7263 8.7912 9.1324 9.2686 9.8182 9.9393 10.0422 10.1949 k = 0.2917 0.5052-0.0000 ( 7662 PWs) bands (ev): -40.6174 -40.6174 -9.7504 -9.7504 -2.5430 -2.5427 -0.6813 -0.6801 0.3718 0.3865 0.4324 0.4373 0.4965 0.6175 0.9266 1.0126 1.6985 1.7455 2.4724 2.4725 3.5986 3.6038 8.6996 8.7545 9.1339 9.2640 9.9169 10.0101 10.0923 10.2223 k = 0.2857 0.4949-0.0000 ( 7656 PWs) bands (ev): -40.6174 -40.6174 -9.7519 -9.7519 -2.5441 -2.5438 -0.6878 -0.6867 0.3755 0.3832 0.4301 0.4389 0.5046 0.6170 0.9441 1.0250 1.6983 1.7443 2.4664 2.4664 3.5789 3.5843 8.6803 8.7272 9.1367 9.2602 10.0140 10.0630 10.1667 10.2553 k = 0.2798 0.4846-0.0000 ( 7664 PWs) bands (ev): -40.6174 -40.6174 -9.7537 -9.7537 -2.5453 -2.5450 -0.6954 -0.6942 0.3796 0.3801 0.4283 0.4413 0.5132 0.6174 0.9626 1.0386 1.6983 1.7432 2.4593 2.4596 3.5554 3.5611 8.6692 8.7095 9.1410 9.2576 10.1052 10.1064 10.2569 10.2965 k = 0.2738 0.4743-0.0000 ( 7676 PWs) bands (ev): -40.6174 -40.6174 -9.7556 -9.7556 -2.5467 -2.5464 -0.7039 -0.7028 0.3775 0.3837 0.4272 0.4445 0.5223 0.6189 0.9820 1.0533 1.6985 1.7423 2.4515 2.4519 3.5282 3.5341 8.6667 8.7015 9.1471 9.2566 10.1447 10.1879 10.3514 10.3537 k = 0.2679 0.4639-0.0000 ( 7682 PWs) bands (ev): -40.6174 -40.6174 -9.7578 -9.7578 -2.5482 -2.5480 -0.7134 -0.7123 0.3753 0.3875 0.4274 0.4484 0.5321 0.6213 1.0021 1.0690 1.6989 1.7415 2.4428 2.4433 3.4973 3.5035 8.6730 8.7031 9.1553 9.2576 10.1840 10.2532 10.4250 10.4539 k = 0.2619 0.4536-0.0000 ( 7682 PWs) bands (ev): -40.6175 -40.6175 -9.7602 -9.7602 -2.5500 -2.5497 -0.7238 -0.7228 0.3736 0.3905 0.4294 0.4528 0.5425 0.6248 1.0229 1.0856 1.6995 1.7409 2.4333 2.4339 3.4627 3.4692 8.6882 8.7141 9.1657 9.2607 10.2236 10.3046 10.5144 10.5561 k = 0.2560 0.4433-0.0000 ( 7694 PWs) bands (ev): -40.6175 -40.6175 -9.7628 -9.7628 -2.5519 -2.5516 -0.7351 -0.7342 0.3726 0.3926 0.4334 0.4577 0.5537 0.6293 1.0443 1.1029 1.7004 1.7406 2.4230 2.4237 3.4246 3.4314 8.7123 8.7343 9.1787 9.2662 10.2638 10.3485 10.6127 10.6592 k = 0.2500 0.4330-0.0000 ( 7694 PWs) bands (ev): -40.6175 -40.6175 -9.7656 -9.7656 -2.5539 -2.5536 -0.7473 -0.7464 0.3722 0.3939 0.4392 0.4630 0.5658 0.6348 1.0662 1.1210 1.7015 1.7405 2.4121 2.4128 3.3832 3.3904 8.7449 8.7630 9.1944 9.2745 10.3045 10.3891 10.7149 10.7628 k = 0.2440 0.4227-0.0000 ( 7696 PWs) bands (ev): -40.6175 -40.6175 -9.7687 -9.7687 -2.5561 -2.5559 -0.7603 -0.7595 0.3724 0.3948 0.4463 0.4686 0.5788 0.6415 1.0885 1.1398 1.7029 1.7406 2.4004 2.4010 3.3389 3.3464 8.7857 8.7999 9.2134 9.2855 10.3457 10.4283 10.8185 10.8661 k = 0.2381 0.4124-0.0000 ( 7690 PWs) bands (ev): -40.6176 -40.6176 -9.7719 -9.7719 -2.5585 -2.5582 -0.7741 -0.7733 0.3733 0.3955 0.4544 0.4743 0.5928 0.6493 1.1113 1.1592 1.7045 1.7411 2.3879 2.3886 3.2918 3.2997 8.8341 8.8439 9.2359 9.2998 10.3871 10.4668 10.9219 10.9683 k = 0.2321 0.4021-0.0000 ( 7690 PWs) bands (ev): -40.6176 -40.6176 -9.7754 -9.7754 -2.5610 -2.5607 -0.7887 -0.7879 0.3747 0.3963 0.4631 0.4801 0.6080 0.6585 1.1343 1.1790 1.7064 1.7418 2.3748 2.3754 3.2425 3.2507 8.8895 8.8944 9.2625 9.3174 10.4286 10.5051 11.0234 11.0684 k = 0.2262 0.3918-0.0000 ( 7692 PWs) bands (ev): -40.6176 -40.6176 -9.7790 -9.7790 -2.5636 -2.5634 -0.8038 -0.8031 0.3767 0.3973 0.4720 0.4859 0.6243 0.6690 1.1577 1.1994 1.7086 1.7428 2.3610 2.3614 3.1914 3.1999 8.9499 8.9510 9.2940 9.3390 10.4702 10.5432 11.1213 11.1651 k = 0.2202 0.3815-0.0000 ( 7689 PWs) bands (ev): -40.6177 -40.6177 -9.7829 -9.7829 -2.5664 -2.5662 -0.8196 -0.8189 0.3791 0.3986 0.4809 0.4917 0.6417 0.6809 1.1813 1.2201 1.7110 1.7441 2.3465 2.3467 3.1388 3.1476 9.0091 9.0174 9.3313 9.3650 10.5117 10.5810 11.2135 11.2564 k = 0.2143 0.3712-0.0000 ( 7679 PWs) bands (ev): -40.6177 -40.6177 -9.7869 -9.7869 -2.5693 -2.5691 -0.8358 -0.8352 0.3819 0.4002 0.4896 0.4974 0.6604 0.6944 1.2051 1.2412 1.7136 1.7457 2.3312 2.3313 3.0853 3.0944 9.0701 9.0872 9.3756 9.3965 10.5530 10.6187 11.2966 11.3394 k = 0.2083 0.3608-0.0000 ( 7667 PWs) bands (ev): -40.6177 -40.6177 -9.7911 -9.7911 -2.5724 -2.5722 -0.8525 -0.8519 0.3851 0.4020 0.4980 0.5030 0.6802 0.7096 1.2290 1.2625 1.7165 1.7475 2.3149 2.3153 3.0313 3.0406 9.1311 9.1585 9.4281 9.4350 10.5939 10.6560 11.3663 11.4098 k = 0.2024 0.3505-0.0000 ( 7671 PWs) bands (ev): -40.6178 -40.6178 -9.7954 -9.7954 -2.5755 -2.5753 -0.8696 -0.8690 0.3884 0.4041 0.5060 0.5085 0.7011 0.7263 1.2531 1.2841 1.7195 1.7496 2.2977 2.2985 2.9774 2.9869 9.1904 9.2284 9.4825 9.4900 10.6344 10.6929 11.4180 11.4626 k = 0.1964 0.3402-0.0000 ( 7671 PWs) bands (ev): -40.6178 -40.6178 -9.7999 -9.7998 -2.5787 -2.5786 -0.8870 -0.8864 0.3919 0.4063 0.5135 0.5139 0.7232 0.7445 1.2772 1.3058 1.7228 1.7520 2.2795 2.2808 2.9239 2.9335 9.2471 9.2944 9.5408 9.5613 10.6744 10.7293 11.4484 11.4935 k = 0.1905 0.3299-0.0000 ( 7667 PWs) bands (ev): -40.6179 -40.6179 -9.8044 -9.8044 -2.5821 -2.5819 -0.9046 -0.9041 0.3954 0.4087 0.5191 0.5204 0.7463 0.7643 1.3013 1.3277 1.7261 1.7546 2.2604 2.2622 2.8715 2.8811 9.3013 9.3547 9.6111 9.6414 10.7137 10.7652 11.4578 11.5023 k = 0.1845 0.3196-0.0000 ( 7669 PWs) bands (ev): -40.6179 -40.6179 -9.8091 -9.8091 -2.5855 -2.5853 -0.9223 -0.9219 0.3989 0.4110 0.5242 0.5268 0.7703 0.7855 1.3255 1.3496 1.7296 1.7573 2.2401 2.2425 2.8205 2.8301 9.3536 9.4098 9.6921 9.7287 10.7524 10.8004 11.4504 11.4933 k = 0.1786 0.3093-0.0000 ( 7677 PWs) bands (ev): -40.6180 -40.6180 -9.8139 -9.8139 -2.5890 -2.5888 -0.9402 -0.9398 0.4022 0.4133 0.5291 0.5327 0.7953 0.8080 1.3495 1.3715 1.7332 1.7603 2.2187 2.2218 2.7714 2.7809 9.4048 9.4612 9.7812 9.8215 10.7903 10.8350 11.4314 11.4724 k = 0.1726 0.2990-0.0000 ( 7685 PWs) bands (ev): -40.6180 -40.6180 -9.8187 -9.8187 -2.5925 -2.5923 -0.9581 -0.9577 0.4053 0.4155 0.5339 0.5382 0.8210 0.8316 1.3734 1.3934 1.7368 1.7634 2.1960 2.2000 2.7247 2.7340 9.4559 9.5108 9.8757 9.9179 10.8274 10.8688 11.4057 11.4448 k = 0.1667 0.2887-0.0000 ( 7701 PWs) bands (ev): -40.6181 -40.6181 -9.8237 -9.8236 -2.5961 -2.5959 -0.9759 -0.9756 0.4082 0.4174 0.5386 0.5432 0.8474 0.8562 1.3972 1.4151 1.7405 1.7666 2.1721 2.1770 2.6806 2.6896 9.5073 9.5599 9.9729 10.0161 10.8637 10.9020 11.3767 11.4144 k = 0.1607 0.2784-0.0000 ( 7699 PWs) bands (ev): -40.6181 -40.6181 -9.8286 -9.8286 -2.5996 -2.5995 -0.9937 -0.9934 0.4107 0.4191 0.5431 0.5479 0.8743 0.8816 1.4207 1.4367 1.7442 1.7700 2.1469 2.1529 2.6396 2.6481 9.5596 9.6094 10.0707 10.1143 10.8990 10.9344 11.3475 11.3841 k = 0.1548 0.2681-0.0000 ( 7703 PWs) bands (ev): -40.6182 -40.6182 -9.8336 -9.8336 -2.6033 -2.6032 -1.0113 -1.0110 0.4128 0.4205 0.5475 0.5522 0.9016 0.9076 1.4441 1.4580 1.7478 1.7734 2.1206 2.1277 2.6017 2.6097 9.6130 9.6600 10.1667 10.2104 10.9332 10.9662 11.3203 11.3565 k = 0.1488 0.2577-0.0000 ( 7707 PWs) bands (ev): -40.6182 -40.6182 -9.8385 -9.8385 -2.6069 -2.6068 -1.0287 -1.0284 0.4144 0.4215 0.5517 0.5562 0.9292 0.9340 1.4671 1.4791 1.7514 1.7768 2.0935 2.1017 2.5670 2.5746 9.6678 9.7119 10.2587 10.3020 10.9660 10.9972 11.2977 11.3340 k = 0.1429 0.2474-0.0000 ( 7707 PWs) bands (ev): -40.6183 -40.6183 -9.8435 -9.8435 -2.6105 -2.6104 -1.0458 -1.0455 0.4156 0.4220 0.5557 0.5599 0.9569 0.9607 1.4897 1.4999 1.7548 1.7803 2.0657 2.0752 2.5356 2.5426 9.7241 9.7652 10.3441 10.3864 10.9968 11.0273 11.2826 11.3195 k = 0.1369 0.2371-0.0000 ( 7711 PWs) bands (ev): -40.6183 -40.6183 -9.8484 -9.8484 -2.6141 -2.6140 -1.0626 -1.0624 0.4163 0.4221 0.5595 0.5633 0.9845 0.9875 1.5120 1.5202 1.7581 1.7838 2.0376 2.0483 2.5073 2.5137 9.7818 9.8202 10.4200 10.4604 11.0247 11.0554 11.2786 11.3165 k = 0.1310 0.2268-0.0000 ( 7701 PWs) bands (ev): -40.6184 -40.6184 -9.8533 -9.8533 -2.6176 -2.6176 -1.0790 -1.0788 0.4164 0.4216 0.5631 0.5665 1.0118 1.0140 1.5338 1.5402 1.7611 1.7872 2.0097 2.0217 2.4820 2.4878 9.8410 9.8767 10.4838 10.5210 11.0486 11.0804 11.2900 11.3282 k = 0.1250 0.2165-0.0000 ( 7699 PWs) bands (ev): -40.6184 -40.6184 -9.8581 -9.8581 -2.6212 -2.6211 -1.0950 -1.0948 0.4159 0.4207 0.5665 0.5694 1.0386 1.0402 1.5551 1.5596 1.7639 1.7905 1.9824 1.9957 2.4594 2.4647 9.9017 9.9347 10.5332 10.5659 11.0685 11.1013 11.3193 11.3565 k = 0.1190 0.2062-0.0000 ( 7703 PWs) bands (ev): -40.6185 -40.6185 -9.8628 -9.8628 -2.6246 -2.6245 -1.1105 -1.1104 0.4150 0.4193 0.5697 0.5721 1.0648 1.0658 1.5759 1.5785 1.7663 1.7936 1.9562 1.9707 2.4392 2.4440 9.9637 9.9942 10.5676 10.5947 11.0857 11.1187 11.3660 11.4006 k = 0.1131 0.1959-0.0000 ( 7703 PWs) bands (ev): -40.6185 -40.6185 -9.8675 -9.8675 -2.6280 -2.6279 -1.1256 -1.1254 0.4135 0.4173 0.5725 0.5746 1.0900 1.0906 1.5960 1.5967 1.7683 1.7966 1.9315 1.9473 2.4213 2.4256 10.0268 10.0548 10.5878 10.6091 11.1016 11.1343 11.4266 11.4576 k = 0.1071 0.1856-0.0000 ( 7699 PWs) bands (ev): -40.6185 -40.6185 -9.8720 -9.8720 -2.6313 -2.6312 -1.1400 -1.1399 0.4115 0.4149 0.5752 0.5769 1.1141 1.1143 1.6143 1.6155 1.7699 1.7992 1.9088 1.9258 2.4054 2.4092 10.0908 10.1163 10.5963 10.6122 11.1174 11.1493 11.4966 11.5238 k = 0.1012 0.1753-0.0000 ( 7701 PWs) bands (ev): -40.6186 -40.6186 -9.8763 -9.8763 -2.6345 -2.6344 -1.1539 -1.1539 0.4090 0.4120 0.5776 0.5789 1.1368 1.1369 1.6312 1.6343 1.7709 1.8014 1.8885 1.9067 2.3912 2.3947 10.1551 10.1781 10.5964 10.6076 11.1333 11.1638 11.5722 11.5959 k = 0.0952 0.1650-0.0000 ( 7695 PWs) bands (ev): -40.6186 -40.6186 -9.8805 -9.8805 -2.6376 -2.6375 -1.1672 -1.1672 0.4061 0.4087 0.5797 0.5807 1.1578 1.1582 1.6474 1.6523 1.7713 1.8030 1.8710 1.8902 2.3787 2.3817 10.2189 10.2393 10.5916 10.5986 11.1491 11.1779 11.6503 11.6709 k = 0.0893 0.1546-0.0000 ( 7699 PWs) bands (ev): -40.6187 -40.6187 -9.8846 -9.8846 -2.6405 -2.6405 -1.1799 -1.1798 0.4028 0.4050 0.5815 0.5824 1.1771 1.1777 1.6627 1.6694 1.7713 1.8038 1.8569 1.8764 2.3675 2.3701 10.2805 10.2978 10.5859 10.5892 11.1646 11.1915 11.7288 11.7465 k = 0.0833 0.1443-0.0000 ( 7705 PWs) bands (ev): -40.6187 -40.6187 -9.8884 -9.8884 -2.6433 -2.6433 -1.1919 -1.1918 0.3992 0.4010 0.5832 0.5838 1.1947 1.1954 1.6772 1.6856 1.7710 1.8033 1.8464 1.8654 2.3576 2.3599 10.3365 10.3497 10.5841 10.5850 11.1794 11.2044 11.8058 11.8211 k = 0.0774 0.1340-0.0000 ( 7709 PWs) bands (ev): -40.6187 -40.6187 -9.8921 -9.8921 -2.6460 -2.6460 -1.2031 -1.2031 0.3953 0.3968 0.5846 0.5850 1.2103 1.2111 1.6909 1.7006 1.7706 1.8016 1.8397 1.8570 2.3488 2.3508 10.3803 10.3884 10.5909 10.5967 11.1936 11.2164 11.8801 11.8932 k = 0.0714 0.1237-0.0000 ( 7705 PWs) bands (ev): -40.6188 -40.6188 -9.8955 -9.8955 -2.6486 -2.6486 -1.2136 -1.2136 0.3913 0.3925 0.5858 0.5861 1.2240 1.2248 1.7036 1.7145 1.7705 1.7991 1.8362 1.8508 2.3410 2.3427 10.4041 10.4074 10.6181 10.6281 11.2068 11.2277 11.9507 11.9619 k = 0.0655 0.1134-0.0000 ( 7721 PWs) bands (ev): -40.6188 -40.6188 -9.8987 -9.8987 -2.6510 -2.6509 -1.2234 -1.2234 0.3871 0.3880 0.5868 0.5870 1.2358 1.2365 1.7154 1.7270 1.7712 1.7967 1.8349 1.8464 2.3342 2.3355 10.4085 10.4093 10.6654 10.6772 11.2193 11.2381 12.0170 12.0265 k = 0.0595 0.1031-0.0000 ( 7729 PWs) bands (ev): -40.6189 -40.6189 -9.9017 -9.9017 -2.6532 -2.6531 -1.2324 -1.2324 0.3829 0.3836 0.5876 0.5878 1.2457 1.2463 1.7262 1.7380 1.7730 1.7951 1.8347 1.8434 2.3282 2.3293 10.4014 10.4015 10.7250 10.7368 11.2309 11.2477 12.0783 12.0862 k = 0.0536 0.0928-0.0000 ( 7729 PWs) bands (ev): -40.6189 -40.6189 -9.9044 -9.9044 -2.6552 -2.6552 -1.2406 -1.2406 0.3787 0.3793 0.5883 0.5884 1.2539 1.2544 1.7362 1.7471 1.7762 1.7946 1.8352 1.8414 2.3229 2.3238 10.3891 10.3895 10.7906 10.8016 11.2418 11.2566 12.1341 12.1407 k = 0.0476 0.0825-0.0000 ( 7729 PWs) bands (ev): -40.6189 -40.6189 -9.9069 -9.9069 -2.6570 -2.6570 -1.2480 -1.2480 0.3747 0.3751 0.5889 0.5889 1.2605 1.2609 1.7453 1.7546 1.7805 1.7950 1.8359 1.8402 2.3184 2.3190 10.3753 10.3757 10.8585 10.8684 11.2522 11.2650 12.1838 12.1894 k = 0.0417 0.0722-0.0000 ( 7713 PWs) bands (ev): -40.6189 -40.6189 -9.9091 -9.9091 -2.6586 -2.6586 -1.2545 -1.2545 0.3710 0.3712 0.5893 0.5893 1.2657 1.2660 1.7535 1.7608 1.7854 1.7960 1.8368 1.8396 2.3145 2.3149 10.3615 10.3618 10.9265 10.9352 11.2622 11.2731 12.2265 12.2314 k = 0.0357 0.0619-0.0000 ( 7717 PWs) bands (ev): -40.6189 -40.6189 -9.9110 -9.9110 -2.6601 -2.6601 -1.2602 -1.2602 0.3675 0.3677 0.5896 0.5897 1.2698 1.2700 1.7609 1.7661 1.7902 1.7973 1.8378 1.8395 2.3111 2.3114 10.3485 10.3487 10.9926 10.9998 11.2724 11.2813 12.2590 12.2637 k = 0.0298 0.0515-0.0000 ( 7721 PWs) bands (ev): -40.6190 -40.6190 -9.9127 -9.9127 -2.6613 -2.6613 -1.2651 -1.2651 0.3644 0.3645 0.5899 0.5899 1.2728 1.2729 1.7675 1.7708 1.7943 1.7987 1.8388 1.8397 2.3084 2.3086 10.3369 10.3370 11.0546 11.0602 11.2834 11.2903 12.2643 12.2686 k = 0.0238 0.0412-0.0000 ( 7713 PWs) bands (ev): -40.6190 -40.6190 -9.9140 -9.9140 -2.6623 -2.6623 -1.2691 -1.2691 0.3618 0.3619 0.5901 0.5901 1.2750 1.2751 1.7732 1.7751 1.7974 1.7998 1.8398 1.8402 2.3062 2.3063 10.3270 10.3271 11.1094 11.1133 11.2962 11.3009 12.2212 12.2230 k = 0.0179 0.0309-0.0000 ( 7705 PWs) bands (ev): -40.6190 -40.6190 -9.9151 -9.9151 -2.6631 -2.6631 -1.2722 -1.2722 0.3598 0.3598 0.5903 0.5903 1.2766 1.2767 1.7779 1.7788 1.7995 1.8006 1.8406 1.8408 2.3045 2.3045 10.3191 10.3191 11.1535 11.1556 11.3118 11.3143 12.1670 12.1677 k = 0.0119 0.0206-0.0000 ( 7697 PWs) bands (ev): -40.6190 -40.6190 -9.9158 -9.9158 -2.6636 -2.6636 -1.2744 -1.2744 0.3582 0.3582 0.5904 0.5904 1.2777 1.2777 1.7815 1.7818 1.8007 1.8010 1.8413 1.8414 2.3033 2.3033 10.3133 10.3133 11.1838 11.1846 11.3289 11.3297 12.1213 12.1215 k = 0.0060 0.0103-0.0000 ( 7681 PWs) bands (ev): -40.6190 -40.6190 -9.9163 -9.9163 -2.6640 -2.6640 -1.2757 -1.2757 0.3573 0.3573 0.5904 0.5904 1.2783 1.2783 1.7838 1.7839 1.8011 1.8012 1.8418 1.8418 2.3026 2.3026 10.3098 10.3098 11.2005 11.2006 11.3430 11.3432 12.0908 12.0909 k = 0.0000 0.0000 0.0000 ( 7669 PWs) bands (ev): -40.6190 -40.6190 -9.9165 -9.9165 -2.6641 -2.6641 -1.2762 -1.2762 0.3570 0.3570 0.5904 0.5904 1.2784 1.2784 1.7846 1.7846 1.8012 1.8012 1.8419 1.8419 2.3023 2.3023 10.3087 10.3087 11.2056 11.2056 11.3486 11.3486 12.0801 12.0801 k = 0.0000 0.0000 0.0000 ( 7669 PWs) bands (ev): -40.6190 -40.6190 -9.9165 -9.9165 -2.6641 -2.6641 -1.2762 -1.2762 0.3570 0.3570 0.5904 0.5904 1.2784 1.2784 1.7846 1.7846 1.8012 1.8012 1.8419 1.8419 2.3023 2.3023 10.3087 10.3087 11.2056 11.2056 11.3486 11.3486 12.0801 12.0801 k = 0.0000 0.0000 0.0118 ( 7681 PWs) bands (ev): -40.6190 -40.6190 -9.9160 -9.9160 -2.6743 -2.6743 -1.2647 -1.2647 0.3557 0.3557 0.5878 0.5905 1.2740 1.2740 1.7426 1.7842 1.7920 1.7920 1.8630 1.9023 2.3024 2.3024 10.3062 10.3062 11.1989 11.1989 11.3428 11.3431 12.0808 12.0808 k = 0.0000 0.0000 0.0235 ( 7693 PWs) bands (ev): -40.6190 -40.6190 -9.9148 -9.9148 -2.7041 -2.7041 -1.2313 -1.2313 0.3519 0.3519 0.5827 0.5879 1.2615 1.2615 1.6870 1.7296 1.8133 1.8133 1.9274 1.9654 2.3025 2.3025 10.2987 10.2987 11.1790 11.1790 11.3258 11.3264 12.0824 12.0824 k = 0.0000 0.0000 0.0353 ( 7699 PWs) bands (ev): -40.6190 -40.6190 -9.9127 -9.9127 -2.7506 -2.7506 -1.1788 -1.1788 0.3457 0.3457 0.5750 0.5828 1.2429 1.2429 1.6347 1.6782 1.8465 1.8465 1.9943 2.0310 2.3027 2.3027 10.2867 10.2867 11.1464 11.1464 11.2980 11.2987 12.0826 12.0826 k = 0.0000 0.0000 0.0470 ( 7705 PWs) bands (ev): -40.6190 -40.6190 -9.9097 -9.9097 -2.8104 -2.8104 -1.1108 -1.1108 0.3372 0.3372 0.5650 0.5750 1.2206 1.2206 1.5858 1.6300 1.8892 1.8892 2.0634 2.0988 2.3030 2.3030 10.2702 10.2702 11.1019 11.1019 11.2597 11.2607 12.0784 12.0784 k = 0.0000 0.0000 0.0588 ( 7705 PWs) bands (ev): -40.6190 -40.6190 -9.9060 -9.9060 -2.8801 -2.8801 -1.0306 -1.0306 0.3266 0.3266 0.5527 0.5647 1.1964 1.1964 1.5405 1.5851 1.9390 1.9390 2.1346 2.1687 2.3034 2.3034 10.2499 10.2499 11.0466 11.0466 11.2116 11.2129 12.0665 12.0665 k = 0.0000 0.0000 0.0706 ( 7705 PWs) bands (ev): -40.6190 -40.6190 -9.9015 -9.9015 -2.9567 -2.9567 -0.9416 -0.9416 0.3141 0.3141 0.5382 0.5520 1.1720 1.1720 1.4988 1.5436 1.9944 1.9944 2.2076 2.2404 2.3039 2.3039 10.2262 10.2262 10.9817 10.9817 11.1545 11.1562 12.0447 12.0447 k = 0.0000 0.0000 0.0823 ( 7705 PWs) bands (ev): -40.6190 -40.6190 -9.8963 -9.8963 -3.0379 -3.0379 -0.8463 -0.8463 0.3002 0.3002 0.5217 0.5370 1.1482 1.1482 1.4607 1.5054 2.0538 2.0538 2.2822 2.3047 2.3047 2.3136 10.1997 10.1997 10.9084 10.9084 11.0893 11.0913 12.0125 12.0125 k = 0.0000 0.0000 0.0941 ( 7693 PWs) bands (ev): -40.6190 -40.6190 -9.8905 -9.8905 -3.1219 -3.1219 -0.7469 -0.7469 0.2853 0.2853 0.5035 0.5199 1.1257 1.1257 1.4262 1.4705 2.1162 2.1162 2.3060 2.3060 2.3581 2.3882 10.1708 10.1708 10.8282 10.8282 11.0169 11.0192 11.9706 11.9706 k = 0.0000 0.0000 0.1058 ( 7693 PWs) bands (ev): -40.6190 -40.6190 -9.8839 -9.8839 -3.2073 -3.2073 -0.6453 -0.6453 0.2701 0.2701 0.4836 0.5008 1.1049 1.1049 1.3951 1.4387 2.1800 2.1800 2.3084 2.3084 2.4350 2.4639 10.1400 10.1400 10.7424 10.7424 10.9383 10.9409 11.9203 11.9203 k = 0.0000 0.0000 0.1176 ( 7706 PWs) bands (ev): -40.6190 -40.6190 -9.8769 -9.8769 -3.2928 -3.2928 -0.5435 -0.5435 0.2554 0.2554 0.4624 0.4802 1.0860 1.0860 1.3673 1.4100 2.2416 2.2416 2.3150 2.3150 2.5126 2.5403 10.1077 10.1077 10.6522 10.6522 10.8544 10.8573 11.8629 11.8629 k = 0.0000 0.0000 0.1294 ( 7694 PWs) bands (ev): -40.6190 -40.6190 -9.8693 -9.8693 -3.3778 -3.3778 -0.4434 -0.4434 0.2426 0.2426 0.4402 0.4581 1.0690 1.0690 1.3427 1.3841 2.2836 2.2836 2.3425 2.3425 2.5908 2.6172 10.0741 10.0741 10.5590 10.5590 10.7662 10.7694 11.7995 11.7995 k = 0.0000 0.0000 0.1411 ( 7718 PWs) bands (ev): -40.6190 -40.6190 -9.8612 -9.8612 -3.4614 -3.4614 -0.3477 -0.3477 0.2336 0.2336 0.4172 0.4350 1.0539 1.0539 1.3209 1.3608 2.2953 2.2953 2.4011 2.4011 2.6692 2.6944 10.0394 10.0394 10.4641 10.4641 10.6748 10.6782 11.7312 11.7312 k = 0.0000 0.0000 0.1529 ( 7730 PWs) bands (ev): -40.6190 -40.6190 -9.8528 -9.8528 -3.5431 -3.5431 -0.2600 -0.2600 0.2316 0.2316 0.3937 0.4112 1.0408 1.0408 1.3018 1.3400 2.2988 2.2988 2.4684 2.4684 2.7474 2.7714 10.0036 10.0036 10.3690 10.3690 10.5810 10.5846 11.6589 11.6589 k = 0.0000 0.0000 0.1646 ( 7748 PWs) bands (ev): -40.6190 -40.6190 -9.8441 -9.8441 -3.6225 -3.6225 -0.1854 -0.1854 0.2413 0.2413 0.3701 0.3870 1.0295 1.0295 1.2851 1.3215 2.3006 2.3006 2.5375 2.5375 2.8252 2.8480 9.9662 9.9662 10.2753 10.2753 10.4857 10.4895 11.5836 11.5836 k = 0.0000 0.0000 0.1764 ( 7748 PWs) bands (ev): -40.6190 -40.6190 -9.8352 -9.8352 -3.6991 -3.6991 -0.1297 -0.1297 0.2680 0.2680 0.3464 0.3627 1.0199 1.0199 1.2705 1.3050 2.3017 2.3017 2.6067 2.6067 2.9022 2.9238 9.9262 9.9262 10.1853 10.1853 10.3899 10.3939 11.5061 11.5061 k = 0.0000 0.0000 0.1882 ( 7736 PWs) bands (ev): -40.6190 -40.6190 -9.8262 -9.8262 -3.7726 -3.7726 -0.0959 -0.0959 0.3141 0.3141 0.3232 0.3387 1.0120 1.0120 1.2579 1.2903 2.3025 2.3025 2.6753 2.6753 2.9779 2.9984 9.8819 9.8819 10.1017 10.1017 10.2944 10.2985 11.4273 11.4273 k = 0.0000 0.0000 0.1999 ( 7724 PWs) bands (ev): -40.6190 -40.6190 -9.8171 -9.8171 -3.8427 -3.8427 -0.0808 -0.0808 0.3004 0.3150 0.3761 0.3761 1.0059 1.0059 1.2470 1.2772 2.3032 2.3032 2.7427 2.7427 3.0522 3.0714 9.8305 9.8305 10.0283 10.0283 10.2000 10.2042 11.3482 11.3482 k = 0.0000 0.0000 0.2117 ( 7712 PWs) bands (ev): -40.6190 -40.6190 -9.8082 -9.8082 -3.9091 -3.9091 -0.0785 -0.0785 0.2785 0.2921 0.4473 0.4473 1.0016 1.0016 1.2376 1.2657 2.3038 2.3038 2.8083 2.8083 3.1244 3.1424 9.7701 9.7701 9.9680 9.9680 10.1076 10.1119 11.2695 11.2695 k = 0.0000 0.0000 0.2234 ( 7700 PWs) bands (ev): -40.6190 -40.6190 -9.7994 -9.7994 -3.9716 -3.9716 -0.0835 -0.0835 0.2575 0.2702 0.5217 0.5217 0.9994 0.9994 1.2296 1.2554 2.3043 2.3043 2.8718 2.8718 3.1941 3.2110 9.7020 9.7020 9.9203 9.9203 10.0180 10.0222 11.1921 11.1921 k = 0.0000 0.0000 0.2352 ( 7706 PWs) bands (ev): -40.6190 -40.6190 -9.7908 -9.7908 -4.0299 -4.0299 -0.0926 -0.0926 0.2377 0.2493 0.5948 0.5948 0.9996 0.9996 1.2228 1.2464 2.3048 2.3048 2.9327 2.9327 3.2610 3.2766 9.6301 9.6301 9.8823 9.8823 9.9320 9.9361 11.1169 11.1169 k = 0.0000 0.0000 0.2470 ( 7688 PWs) bands (ev): -40.6190 -40.6190 -9.7826 -9.7826 -4.0838 -4.0838 -0.1036 -0.1036 0.2192 0.2297 0.6635 0.6635 1.0029 1.0029 1.2170 1.2384 2.3052 2.3052 2.9903 2.9903 3.3244 3.3388 9.5579 9.5579 9.8503 9.8510 9.8510 9.8543 11.0448 11.0448 k = 0.0000 0.0000 0.2587 ( 7700 PWs) bands (ev): -40.6190 -40.6190 -9.7749 -9.7749 -4.1332 -4.1332 -0.1152 -0.1152 0.2021 0.2116 0.7250 0.7250 1.0103 1.0103 1.2121 1.2314 2.3056 2.3056 3.0443 3.0443 3.3840 3.3970 9.4883 9.4883 9.7736 9.7774 9.8246 9.8246 10.9766 10.9766 k = 0.0000 0.0000 0.2705 ( 7700 PWs) bands (ev): -40.6190 -40.6190 -9.7677 -9.7677 -4.1779 -4.1779 -0.1267 -0.1267 0.1866 0.1950 0.7765 0.7765 1.0232 1.0232 1.2082 1.2252 2.3059 2.3059 3.0943 3.0943 3.4391 3.4508 9.4230 9.4230 9.7027 9.7063 9.8018 9.8018 10.9130 10.9130 k = 0.0000 0.0000 0.2822 ( 7694 PWs) bands (ev): -40.6190 -40.6190 -9.7611 -9.7611 -4.2176 -4.2176 -0.1376 -0.1376 0.1728 0.1801 0.8163 0.8163 1.0424 1.0424 1.2049 1.2198 2.3062 2.3062 3.1396 3.1396 3.4894 3.4997 9.3631 9.3631 9.6383 9.6416 9.7822 9.7822 10.8549 10.8549 k = 0.0000 0.0000 0.2940 ( 7682 PWs) bands (ev): -40.6190 -40.6190 -9.7552 -9.7552 -4.2524 -4.2524 -0.1475 -0.1475 0.1607 0.1670 0.8444 0.8444 1.0670 1.0670 1.2024 1.2151 2.3065 2.3065 3.1800 3.1800 3.5343 3.5432 9.3097 9.3097 9.5811 9.5840 9.7655 9.7655 10.8029 10.8029 k = 0.0000 0.0000 0.3058 ( 7682 PWs) bands (ev): -40.6190 -40.6190 -9.7501 -9.7501 -4.2820 -4.2820 -0.1562 -0.1562 0.1504 0.1556 0.8628 0.8628 1.0944 1.0944 1.2005 1.2111 2.3067 2.3067 3.2149 3.2149 3.5733 3.5808 9.2634 9.2634 9.5315 9.5341 9.7514 9.7514 10.7578 10.7578 k = 0.0000 0.0000 0.3175 ( 7682 PWs) bands (ev): -40.6190 -40.6190 -9.7458 -9.7458 -4.3064 -4.3064 -0.1636 -0.1636 0.1420 0.1462 0.8744 0.8744 1.1210 1.1210 1.1992 1.2076 2.3069 2.3069 3.2440 3.2440 3.6060 3.6121 9.2247 9.2247 9.4903 9.4923 9.7400 9.7400 10.7200 10.7200 k = 0.0000 0.0000 0.3293 ( 7682 PWs) bands (ev): -40.6190 -40.6190 -9.7424 -9.7424 -4.3254 -4.3254 -0.1694 -0.1694 0.1356 0.1387 0.8816 0.8816 1.1441 1.1441 1.1985 1.2048 2.3071 2.3071 3.2671 3.2671 3.6321 3.6366 9.1942 9.1942 9.4577 9.4593 9.7311 9.7311 10.6901 10.6901 k = 0.0000 0.0000 0.3410 ( 7682 PWs) bands (ev): -40.6190 -40.6190 -9.7400 -9.7400 -4.3391 -4.3391 -0.1736 -0.1736 0.1311 0.1332 0.8858 0.8858 1.1617 1.1617 1.1983 1.2025 2.3072 2.3072 3.2837 3.2837 3.6511 3.6542 9.1721 9.1721 9.4343 9.4353 9.7248 9.7248 10.6684 10.6684 k = 0.0000 0.0000 0.3528 ( 7688 PWs) bands (ev): -40.6190 -40.6190 -9.7385 -9.7385 -4.3473 -4.3473 -0.1761 -0.1761 0.1286 0.1296 0.8881 0.8881 1.1727 1.1727 1.1986 1.2006 2.3073 2.3073 3.2937 3.2937 3.6630 3.6645 9.1588 9.1588 9.4202 9.4207 9.7210 9.7210 10.6553 10.6553 k = 0.0000 0.0000 0.3646 ( 7688 PWs) bands (ev): -40.6190 -40.6190 -9.7380 -9.7380 -4.3500 -4.3500 -0.1770 -0.1770 0.1281 0.1281 0.8888 0.8888 1.1764 1.1764 1.1993 1.1993 2.3073 2.3073 3.2971 3.2971 3.6675 3.6675 9.1543 9.1543 9.4157 9.4157 9.7197 9.7197 10.6509 10.6509 k = 0.0000 0.0000 0.3646 ( 7688 PWs) bands (ev): -40.6190 -40.6190 -9.7380 -9.7380 -4.3500 -4.3500 -0.1770 -0.1770 0.1281 0.1281 0.8888 0.8888 1.1764 1.1764 1.1993 1.1993 2.3073 2.3073 3.2971 3.2971 3.6675 3.6675 9.1543 9.1543 9.4157 9.4157 9.7197 9.7197 10.6509 10.6509 k = 0.0104 0.0060 0.3646 ( 7686 PWs) bands (ev): -40.6190 -40.6190 -9.7378 -9.7378 -4.3497 -4.3497 -0.1773 -0.1773 0.1275 0.1275 0.8893 0.8893 1.1741 1.1741 1.2026 1.2026 2.3074 2.3074 3.2966 3.2966 3.6670 3.6670 9.1513 9.1513 9.4126 9.4126 9.7212 9.7212 10.6523 10.6523 k = 0.0208 0.0120 0.3646 ( 7680 PWs) bands (ev): -40.6190 -40.6190 -9.7374 -9.7374 -4.3488 -4.3488 -0.1782 -0.1782 0.1256 0.1256 0.8908 0.8908 1.1695 1.1695 1.2104 1.2104 2.3079 2.3079 3.2951 3.2951 3.6657 3.6657 9.1420 9.1420 9.4036 9.4036 9.7255 9.7255 10.6563 10.6563 k = 0.0312 0.0180 0.3646 ( 7676 PWs) bands (ev): -40.6190 -40.6190 -9.7367 -9.7367 -4.3473 -4.3473 -0.1799 -0.1799 0.1225 0.1225 0.8934 0.8934 1.1645 1.1645 1.2204 1.2204 2.3086 2.3086 3.2927 3.2927 3.6636 3.6636 9.1260 9.1260 9.3899 9.3899 9.7321 9.7321 10.6630 10.6630 k = 0.0417 0.0241 0.3646 ( 7678 PWs) bands (ev): -40.6189 -40.6189 -9.7357 -9.7357 -4.3451 -4.3451 -0.1822 -0.1822 0.1183 0.1183 0.8972 0.8972 1.1598 1.1598 1.2321 1.2321 2.3097 2.3097 3.2893 3.2893 3.6606 3.6606 9.1028 9.1028 9.3726 9.3726 9.7406 9.7406 10.6724 10.6724 k = 0.0521 0.0301 0.3646 ( 7688 PWs) bands (ev): -40.6189 -40.6189 -9.7345 -9.7345 -4.3424 -4.3424 -0.1853 -0.1853 0.1129 0.1129 0.9024 0.9024 1.1556 1.1556 1.2450 1.2450 2.3111 2.3111 3.2849 3.2849 3.6568 3.6568 9.0718 9.0718 9.3533 9.3533 9.7505 9.7505 10.6843 10.6843 k = 0.0625 0.0361 0.3646 ( 7692 PWs) bands (ev): -40.6189 -40.6189 -9.7329 -9.7329 -4.3391 -4.3391 -0.1892 -0.1892 0.1064 0.1064 0.9090 0.9090 1.1518 1.1518 1.2590 1.2590 2.3128 2.3128 3.2796 3.2796 3.6522 3.6522 9.0325 9.0325 9.3329 9.3329 9.7613 9.7613 10.6988 10.6988 k = 0.0729 0.0421 0.3646 ( 7692 PWs) bands (ev): -40.6189 -40.6189 -9.7311 -9.7311 -4.3352 -4.3352 -0.1940 -0.1940 0.0990 0.0990 0.9173 0.9173 1.1485 1.1485 1.2740 1.2740 2.3149 2.3149 3.2734 3.2734 3.6470 3.6470 8.9849 8.9849 9.3123 9.3123 9.7730 9.7730 10.7157 10.7157 k = 0.0833 0.0481 0.3646 ( 7684 PWs) bands (ev): -40.6189 -40.6189 -9.7291 -9.7291 -4.3308 -4.3308 -0.1998 -0.1998 0.0907 0.0907 0.9274 0.9274 1.1455 1.1455 1.2900 1.2900 2.3174 2.3174 3.2664 3.2664 3.6410 3.6410 8.9292 8.9292 9.2918 9.2918 9.7854 9.7854 10.7350 10.7350 k = 0.0938 0.0541 0.3646 ( 7692 PWs) bands (ev): -40.6189 -40.6189 -9.7268 -9.7268 -4.3258 -4.3258 -0.2066 -0.2066 0.0817 0.0817 0.9393 0.9393 1.1428 1.1428 1.3068 1.3068 2.3203 2.3203 3.2585 3.2585 3.6344 3.6344 8.8659 8.8659 9.2714 9.2714 9.7984 9.7984 10.7565 10.7565 k = 0.1042 0.0601 0.3646 ( 7686 PWs) bands (ev): -40.6188 -40.6188 -9.7242 -9.7242 -4.3203 -4.3203 -0.2146 -0.2146 0.0721 0.0721 0.9533 0.9533 1.1403 1.1403 1.3243 1.3243 2.3237 2.3237 3.2499 3.2499 3.6273 3.6273 8.7956 8.7956 9.2510 9.2510 9.8121 9.8121 10.7802 10.7802 k = 0.1146 0.0662 0.3646 ( 7690 PWs) bands (ev): -40.6188 -40.6188 -9.7214 -9.7214 -4.3144 -4.3144 -0.2238 -0.2238 0.0620 0.0620 0.9693 0.9693 1.1380 1.1380 1.3425 1.3425 2.3275 2.3275 3.2405 3.2405 3.6197 3.6197 8.7190 8.7190 9.2304 9.2304 9.8264 9.8264 10.8058 10.8058 k = 0.1250 0.0722 0.3646 ( 7698 PWs) bands (ev): -40.6188 -40.6188 -9.7184 -9.7184 -4.3080 -4.3080 -0.2343 -0.2343 0.0516 0.0516 0.9874 0.9874 1.1358 1.1358 1.3613 1.3613 2.3317 2.3317 3.2305 3.2305 3.6116 3.6116 8.6367 8.6367 9.2095 9.2095 9.8415 9.8415 10.8333 10.8333 k = 0.1354 0.0782 0.3646 ( 7692 PWs) bands (ev): -40.6187 -40.6187 -9.7152 -9.7152 -4.3011 -4.3011 -0.2462 -0.2462 0.0411 0.0411 1.0074 1.0074 1.1338 1.1338 1.3807 1.3807 2.3366 2.3366 3.2200 3.2200 3.6031 3.6031 8.5493 8.5493 9.1882 9.1882 9.8574 9.8574 10.8625 10.8625 k = 0.1458 0.0842 0.3646 ( 7692 PWs) bands (ev): -40.6187 -40.6187 -9.7118 -9.7118 -4.2938 -4.2938 -0.2594 -0.2594 0.0305 0.0305 1.0293 1.0293 1.1321 1.1321 1.4006 1.4006 2.3419 2.3419 3.2089 3.2089 3.5943 3.5943 8.4572 8.4572 9.1664 9.1664 9.8742 9.8742 10.8932 10.8932 k = 0.1562 0.0902 0.3646 ( 7692 PWs) bands (ev): -40.6186 -40.6186 -9.7082 -9.7082 -4.2862 -4.2862 -0.2739 -0.2739 0.0200 0.0200 1.0527 1.0527 1.1308 1.1308 1.4210 1.4210 2.3478 2.3478 3.1973 3.1973 3.5853 3.5853 8.3609 8.3609 9.1441 9.1441 9.8919 9.8919 10.9251 10.9251 k = 0.1667 0.0962 0.3646 ( 7686 PWs) bands (ev): -40.6186 -40.6186 -9.7045 -9.7045 -4.2782 -4.2782 -0.2898 -0.2898 0.0096 0.0096 1.0766 1.0766 1.1309 1.1309 1.4420 1.4420 2.3544 2.3544 3.1854 3.1854 3.5761 3.5761 8.2609 8.2609 9.1212 9.1212 9.9106 9.9106 10.9582 10.9582 k = 0.1771 0.1022 0.3646 ( 7694 PWs) bands (ev): -40.6186 -40.6186 -9.7006 -9.7006 -4.2699 -4.2699 -0.3069 -0.3069 -0.0005 -0.0005 1.0973 1.0973 1.1357 1.1357 1.4636 1.4636 2.3616 2.3616 3.1733 3.1733 3.5667 3.5667 8.1575 8.1575 9.0978 9.0978 9.9303 9.9303 10.9922 10.9922 k = 0.1875 0.1083 0.3646 ( 7700 PWs) bands (ev): -40.6185 -40.6185 -9.6965 -9.6965 -4.2613 -4.2613 -0.3252 -0.3252 -0.0104 -0.0104 1.1077 1.1077 1.1524 1.1524 1.4859 1.4859 2.3694 2.3694 3.1610 3.1610 3.5572 3.5572 8.0510 8.0510 9.0739 9.0739 9.9511 9.9511 11.0269 11.0269 k = 0.1979 0.1143 0.3646 ( 7696 PWs) bands (ev): -40.6185 -40.6185 -9.6923 -9.6923 -4.2525 -4.2525 -0.3445 -0.3445 -0.0200 -0.0200 1.1093 1.1093 1.1789 1.1789 1.5089 1.5089 2.3779 2.3779 3.1487 3.1487 3.5478 3.5478 7.9418 7.9418 9.0496 9.0496 9.9731 9.9731 11.0620 11.0620 k = 0.2083 0.1203 0.3646 ( 7696 PWs) bands (ev): -40.6184 -40.6184 -9.6880 -9.6880 -4.2435 -4.2435 -0.3646 -0.3646 -0.0294 -0.0294 1.1081 1.1081 1.2092 1.2092 1.5328 1.5328 2.3871 2.3871 3.1365 3.1365 3.5383 3.5383 7.8303 7.8303 9.0249 9.0249 9.9963 9.9963 11.0973 11.0973 k = 0.2188 0.1263 0.3646 ( 7696 PWs) bands (ev): -40.6184 -40.6184 -9.6837 -9.6837 -4.2344 -4.2344 -0.3856 -0.3856 -0.0384 -0.0384 1.1057 1.1057 1.2411 1.2411 1.5578 1.5578 2.3970 2.3970 3.1244 3.1244 3.5289 3.5289 7.7166 7.7166 8.9999 8.9999 10.0208 10.0208 11.1325 11.1325 k = 0.2292 0.1323 0.3646 ( 7688 PWs) bands (ev): -40.6183 -40.6183 -9.6792 -9.6792 -4.2251 -4.2251 -0.4071 -0.4071 -0.0472 -0.0472 1.1028 1.1028 1.2736 1.2736 1.5841 1.5841 2.4078 2.4078 3.1128 3.1128 3.5196 3.5196 7.6010 7.6010 8.9747 8.9747 10.0465 10.0465 11.1676 11.1676 k = 0.2396 0.1383 0.3646 ( 7698 PWs) bands (ev): -40.6183 -40.6183 -9.6747 -9.6747 -4.2157 -4.2157 -0.4292 -0.4292 -0.0557 -0.0557 1.0996 1.0996 1.3061 1.3061 1.6119 1.6119 2.4193 2.4193 3.1016 3.1016 3.5104 3.5104 7.4839 7.4839 8.9493 8.9493 10.0737 10.0737 11.2021 11.2021 k = 0.2500 0.1443 0.3646 ( 7696 PWs) bands (ev): -40.6182 -40.6182 -9.6702 -9.6702 -4.2063 -4.2063 -0.4515 -0.4515 -0.0640 -0.0640 1.0961 1.0961 1.3381 1.3381 1.6414 1.6414 2.4316 2.4316 3.0911 3.0911 3.5015 3.5015 7.3654 7.3654 8.9239 8.9239 10.1022 10.1022 11.2359 11.2359 k = 0.2604 0.1504 0.3646 ( 7692 PWs) bands (ev): -40.6182 -40.6182 -9.6657 -9.6657 -4.1969 -4.1969 -0.4740 -0.4740 -0.0720 -0.0720 1.0924 1.0924 1.3689 1.3689 1.6728 1.6728 2.4447 2.4447 3.0815 3.0815 3.4928 3.4928 7.2457 7.2457 8.8985 8.8985 10.1323 10.1323 11.2687 11.2687 k = 0.2708 0.1564 0.3646 ( 7696 PWs) bands (ev): -40.6182 -40.6182 -9.6611 -9.6611 -4.1876 -4.1876 -0.4965 -0.4965 -0.0798 -0.0798 1.0885 1.0885 1.3984 1.3984 1.7062 1.7062 2.4587 2.4587 3.0730 3.0730 3.4843 3.4843 7.1252 7.1252 8.8732 8.8732 10.1638 10.1638 11.3005 11.3005 k = 0.2812 0.1624 0.3646 ( 7692 PWs) bands (ev): -40.6181 -40.6181 -9.6566 -9.6566 -4.1783 -4.1783 -0.5189 -0.5189 -0.0873 -0.0873 1.0846 1.0846 1.4260 1.4260 1.7414 1.7414 2.4735 2.4735 3.0658 3.0658 3.4761 3.4761 7.0040 7.0040 8.8482 8.8482 10.1969 10.1969 11.3309 11.3309 k = 0.2917 0.1684 0.3646 ( 7696 PWs) bands (ev): -40.6181 -40.6181 -9.6521 -9.6521 -4.1691 -4.1691 -0.5410 -0.5410 -0.0946 -0.0946 1.0805 1.0805 1.4518 1.4518 1.7782 1.7782 2.4892 2.4892 3.0603 3.0603 3.4682 3.4682 6.8825 6.8825 8.8234 8.8234 10.2316 10.2316 11.3598 11.3598 k = 0.3021 0.1744 0.3646 ( 7696 PWs) bands (ev): -40.6180 -40.6180 -9.6477 -9.6477 -4.1601 -4.1601 -0.5629 -0.5629 -0.1017 -0.1017 1.0764 1.0764 1.4755 1.4755 1.8163 1.8163 2.5058 2.5058 3.0568 3.0568 3.4606 3.4606 6.7607 6.7607 8.7991 8.7991 10.2680 10.2680 11.3872 11.3872 k = 0.3125 0.1804 0.3646 ( 7688 PWs) bands (ev): -40.6180 -40.6180 -9.6434 -9.6434 -4.1513 -4.1513 -0.5842 -0.5842 -0.1086 -0.1086 1.0722 1.0722 1.4973 1.4973 1.8551 1.8551 2.5230 2.5230 3.0557 3.0557 3.4534 3.4534 6.6390 6.6390 8.7753 8.7753 10.3060 10.3060 11.4129 11.4129 k = 0.3229 0.1864 0.3646 ( 7692 PWs) bands (ev): -40.6179 -40.6179 -9.6392 -9.6392 -4.1428 -4.1428 -0.6050 -0.6050 -0.1151 -0.1151 1.0681 1.0681 1.5172 1.5172 1.8940 1.8940 2.5409 2.5409 3.0574 3.0574 3.4466 3.4466 6.5177 6.5177 8.7521 8.7521 10.3458 10.3458 11.4368 11.4368 k = 0.3333 0.1925 0.3646 ( 7704 PWs) bands (ev): -40.6179 -40.6179 -9.6351 -9.6351 -4.1345 -4.1345 -0.6251 -0.6251 -0.1214 -0.1214 1.0640 1.0640 1.5353 1.5353 1.9324 1.9324 2.5591 2.5591 3.0626 3.0626 3.4402 3.4402 6.3969 6.3969 8.7296 8.7296 10.3874 10.3874 11.4589 11.4589 k = 0.3438 0.1985 0.3646 ( 7704 PWs) bands (ev): -40.6178 -40.6178 -9.6312 -9.6312 -4.1265 -4.1265 -0.6445 -0.6445 -0.1275 -0.1275 1.0599 1.0599 1.5519 1.5519 1.9697 1.9697 2.5773 2.5773 3.0718 3.0718 3.4341 3.4341 6.2771 6.2771 8.7079 8.7079 10.4308 10.4308 11.4792 11.4792 k = 0.3542 0.2045 0.3646 ( 7704 PWs) bands (ev): -40.6178 -40.6178 -9.6274 -9.6274 -4.1188 -4.1188 -0.6630 -0.6630 -0.1332 -0.1332 1.0560 1.0560 1.5670 1.5670 2.0052 2.0052 2.5952 2.5952 3.0855 3.0855 3.4285 3.4285 6.1585 6.1585 8.6871 8.6871 10.4760 10.4760 11.4977 11.4977 k = 0.3646 0.2105 0.3646 ( 7712 PWs) bands (ev): -40.6178 -40.6178 -9.6238 -9.6238 -4.1116 -4.1116 -0.6806 -0.6806 -0.1386 -0.1386 1.0521 1.0521 1.5807 1.5807 2.0385 2.0385 2.6122 2.6122 3.1044 3.1044 3.4234 3.4234 6.0414 6.0414 8.6673 8.6673 10.5231 10.5231 11.5144 11.5144 k = 0.3750 0.2165 0.3646 ( 7716 PWs) bands (ev): -40.6177 -40.6177 -9.6203 -9.6203 -4.1047 -4.1047 -0.6971 -0.6971 -0.1437 -0.1437 1.0484 1.0484 1.5931 1.5931 2.0693 2.0693 2.6280 2.6280 3.1286 3.1286 3.4187 3.4187 5.9264 5.9264 8.6486 8.6486 10.5721 10.5721 11.5295 11.5295 k = 0.3854 0.2225 0.3646 ( 7716 PWs) bands (ev): -40.6177 -40.6177 -9.6171 -9.6171 -4.0983 -4.0983 -0.7126 -0.7126 -0.1485 -0.1485 1.0449 1.0449 1.6043 1.6043 2.0972 2.0972 2.6420 2.6420 3.1583 3.1583 3.4146 3.4146 5.8139 5.8139 8.6310 8.6310 10.6230 10.6230 11.5428 11.5428 k = 0.3958 0.2285 0.3646 ( 7710 PWs) bands (ev): -40.6177 -40.6177 -9.6141 -9.6141 -4.0923 -4.0923 -0.7270 -0.7270 -0.1529 -0.1529 1.0416 1.0416 1.6144 1.6144 2.1222 2.1222 2.6542 2.6542 3.1932 3.1932 3.4111 3.4111 5.7045 5.7045 8.6147 8.6147 10.6757 10.6757 11.5546 11.5546 k = 0.4062 0.2345 0.3646 ( 7716 PWs) bands (ev): -40.6177 -40.6177 -9.6114 -9.6114 -4.0868 -4.0868 -0.7402 -0.7402 -0.1569 -0.1569 1.0386 1.0386 1.6235 1.6235 2.1442 2.1442 2.6645 2.6645 3.2323 3.2323 3.4083 3.4083 5.5987 5.5987 8.5997 8.5997 10.7303 10.7303 11.5649 11.5649 k = 0.4167 0.2406 0.3646 ( 7708 PWs) bands (ev): -40.6176 -40.6176 -9.6089 -9.6089 -4.0819 -4.0819 -0.7521 -0.7521 -0.1605 -0.1605 1.0358 1.0358 1.6315 1.6315 2.1633 2.1633 2.6729 2.6729 3.2744 3.2744 3.4068 3.4068 5.4976 5.4976 8.5860 8.5860 10.7866 10.7866 11.5737 11.5737 k = 0.4271 0.2466 0.3646 ( 7708 PWs) bands (ev): -40.6176 -40.6176 -9.6067 -9.6067 -4.0774 -4.0774 -0.7627 -0.7627 -0.1638 -0.1638 1.0332 1.0332 1.6385 1.6385 2.1797 2.1797 2.6797 2.6797 3.3169 3.3169 3.4075 3.4075 5.4021 5.4021 8.5738 8.5738 10.8444 10.8444 11.5811 11.5811 k = 0.4375 0.2526 0.3646 ( 7704 PWs) bands (ev): -40.6176 -40.6176 -9.6047 -9.6047 -4.0736 -4.0736 -0.7720 -0.7720 -0.1666 -0.1666 1.0310 1.0310 1.6445 1.6445 2.1935 2.1935 2.6850 2.6850 3.3539 3.3539 3.4149 3.4149 5.3134 5.3134 8.5631 8.5631 10.9035 10.9035 11.5870 11.5870 k = 0.4479 0.2586 0.3646 ( 7704 PWs) bands (ev): -40.6176 -40.6176 -9.6030 -9.6030 -4.0702 -4.0702 -0.7800 -0.7800 -0.1690 -0.1690 1.0291 1.0291 1.6496 1.6496 2.2048 2.2048 2.6891 2.6891 3.3745 3.3745 3.4378 3.4378 5.2330 5.2330 8.5540 8.5540 10.9634 10.9634 11.5914 11.5914 k = 0.4583 0.2646 0.3646 ( 7694 PWs) bands (ev): -40.6175 -40.6175 -9.6017 -9.6017 -4.0675 -4.0675 -0.7865 -0.7865 -0.1710 -0.1710 1.0275 1.0275 1.6537 1.6537 2.2138 2.2138 2.6922 2.6922 3.3808 3.3808 3.4721 3.4721 5.1628 5.1628 8.5464 8.5464 11.0230 11.0230 11.5936 11.5936 k = 0.4688 0.2706 0.3646 ( 7690 PWs) bands (ev): -40.6175 -40.6175 -9.6006 -9.6006 -4.0654 -4.0654 -0.7916 -0.7916 -0.1726 -0.1726 1.0262 1.0262 1.6569 1.6569 2.2207 2.2207 2.6944 2.6944 3.3825 3.3825 3.5057 3.5057 5.1049 5.1049 8.5405 8.5405 11.0805 11.0805 11.5921 11.5921 k = 0.4792 0.2766 0.3646 ( 7694 PWs) bands (ev): -40.6175 -40.6175 -9.5998 -9.5998 -4.0638 -4.0638 -0.7953 -0.7953 -0.1737 -0.1737 1.0253 1.0253 1.6592 1.6592 2.2255 2.2255 2.6959 2.6959 3.3829 3.3829 3.5327 3.5327 5.0613 5.0613 8.5363 8.5363 11.1323 11.1323 11.5815 11.5815 k = 0.4896 0.2827 0.3646 ( 7698 PWs) bands (ev): -40.6175 -40.6175 -9.5993 -9.5993 -4.0629 -4.0629 -0.7975 -0.7975 -0.1744 -0.1744 1.0248 1.0248 1.6606 1.6606 2.2284 2.2284 2.6968 2.6968 3.3830 3.3830 3.5502 3.5502 5.0342 5.0342 8.5338 8.5338 11.1711 11.1711 11.5588 11.5588 k = 0.5000 0.2887 0.3646 ( 7712 PWs) bands (ev): -40.6175 -40.6175 -9.5992 -9.5992 -4.0626 -4.0626 -0.7982 -0.7982 -0.1746 -0.1746 1.0246 1.0246 1.6610 1.6610 2.2293 2.2293 2.6971 2.6971 3.3830 3.3830 3.5563 3.5563 5.0250 5.0250 8.5329 8.5329 11.1862 11.1862 11.5462 11.5462 k = 0.5000 0.2887 0.3646 ( 7712 PWs) bands (ev): -40.6175 -40.6175 -9.5992 -9.5992 -4.0626 -4.0626 -0.7982 -0.7982 -0.1746 -0.1746 1.0246 1.0246 1.6610 1.6610 2.2293 2.2293 2.6971 2.6971 3.3830 3.3830 3.5563 3.5563 5.0250 5.0250 8.5329 8.5329 11.1862 11.1862 11.5462 11.5462 k = 0.4940 0.2990 0.3646 ( 7704 PWs) bands (ev): -40.6175 -40.6175 -9.5991 -9.5991 -4.0625 -4.0625 -0.7993 -0.7966 -0.1773 -0.1732 1.0227 1.0273 1.6608 1.6617 2.2265 2.2323 2.6910 2.7021 3.3762 3.3892 3.5547 3.5576 5.0269 5.0274 8.5245 8.5315 11.1870 11.1871 11.5469 11.5491 k = 0.4881 0.3093 0.3646 ( 7688 PWs) bands (ev): -40.6175 -40.6175 -9.5990 -9.5990 -4.0622 -4.0622 -0.7999 -0.7944 -0.1812 -0.1730 1.0214 1.0306 1.6611 1.6628 2.2239 2.2353 2.6837 2.7060 3.3687 3.3948 3.5529 3.5588 5.0331 5.0341 8.5063 8.5204 11.1896 11.1898 11.5511 11.5555 k = 0.4821 0.3196 0.3646 ( 7684 PWs) bands (ev): -40.6175 -40.6175 -9.5987 -9.5987 -4.0617 -4.0617 -0.8001 -0.7918 -0.1865 -0.1741 1.0208 1.0346 1.6619 1.6643 2.2214 2.2386 2.6754 2.7087 3.3607 3.3997 3.5509 3.5597 5.0435 5.0450 8.4786 8.4997 11.1938 11.1941 11.5584 11.5652 k = 0.4762 0.3299 0.3646 ( 7688 PWs) bands (ev): -40.6175 -40.6175 -9.5984 -9.5984 -4.0611 -4.0611 -0.7997 -0.7885 -0.1930 -0.1765 1.0209 1.0392 1.6631 1.6662 2.2190 2.2420 2.6662 2.7103 3.3522 3.4040 3.5488 3.5605 5.0581 5.0601 8.4418 8.4696 11.1996 11.2000 11.5686 11.5777 k = 0.4702 0.3402 0.3646 ( 7688 PWs) bands (ev): -40.6175 -40.6175 -9.5979 -9.5979 -4.0602 -4.0602 -0.7990 -0.7848 -0.2008 -0.1800 1.0216 1.0445 1.6648 1.6685 2.2169 2.2456 2.6559 2.7109 3.3432 3.4077 3.5465 3.5612 5.0767 5.0793 8.3964 8.4307 11.2070 11.2075 11.5813 11.5927 k = 0.4643 0.3505 0.3646 ( 7692 PWs) bands (ev): -40.6175 -40.6175 -9.5974 -9.5974 -4.0592 -4.0592 -0.7977 -0.7805 -0.2098 -0.1846 1.0230 1.0504 1.6668 1.6712 2.2151 2.2494 2.6449 2.7104 3.3337 3.4107 3.5441 3.5618 5.0992 5.1025 8.3428 8.3835 11.2158 11.2163 11.5963 11.6099 k = 0.4583 0.3608 0.3646 ( 7680 PWs) bands (ev): -40.6175 -40.6175 -9.5968 -9.5968 -4.0580 -4.0580 -0.7961 -0.7757 -0.2199 -0.1903 1.0250 1.0569 1.6692 1.6741 2.2135 2.2535 2.6331 2.7090 3.3238 3.4130 3.5416 3.5623 5.1254 5.1296 8.2816 8.3285 11.2259 11.2265 11.6135 11.6289 k = 0.4524 0.3712 0.3646 ( 7674 PWs) bands (ev): -40.6175 -40.6175 -9.5961 -9.5961 -4.0567 -4.0566 -0.7940 -0.7704 -0.2312 -0.1971 1.0276 1.0639 1.6719 1.6773 2.2123 2.2580 2.6207 2.7067 3.3136 3.4148 3.5392 3.5628 5.1553 5.1604 8.2136 8.2664 11.2373 11.2379 11.6328 11.6499 k = 0.4464 0.3815 0.3646 ( 7670 PWs) bands (ev): -40.6175 -40.6175 -9.5953 -9.5953 -4.0552 -4.0551 -0.7916 -0.7645 -0.2436 -0.2047 1.0307 1.0713 1.6749 1.6806 2.2116 2.2628 2.6077 2.7036 3.3031 3.4159 3.5369 3.5634 5.1885 5.1948 8.1393 8.1979 11.2498 11.2503 11.6542 11.6727 k = 0.4405 0.3918 0.3646 ( 7668 PWs) bands (ev): -40.6175 -40.6175 -9.5944 -9.5944 -4.0536 -4.0535 -0.7889 -0.7581 -0.2569 -0.2133 1.0344 1.0792 1.6781 1.6841 2.2113 2.2681 2.5943 2.6997 3.2925 3.4165 3.5346 3.5640 5.2249 5.2325 8.0595 8.1237 11.2633 11.2638 11.6777 11.6973 k = 0.4345 0.4021 0.3646 ( 7672 PWs) bands (ev): -40.6175 -40.6175 -9.5935 -9.5935 -4.0519 -4.0518 -0.7859 -0.7512 -0.2712 -0.2225 1.0384 1.0874 1.6814 1.6876 2.2116 2.2739 2.5805 2.6953 3.2817 3.4166 3.5326 3.5646 5.2644 5.2735 7.9747 8.0446 11.2779 11.2783 11.7033 11.7238 k = 0.4286 0.4124 0.3646 ( 7664 PWs) bands (ev): -40.6174 -40.6174 -9.5926 -9.5926 -4.0501 -4.0500 -0.7826 -0.7437 -0.2864 -0.2324 1.0427 1.0959 1.6849 1.6912 2.2125 2.2802 2.5665 2.6902 3.2708 3.4163 3.5308 3.5655 5.3066 5.3176 7.8858 7.9612 11.2934 11.2937 11.7310 11.7521 k = 0.4226 0.4227 0.3646 ( 7672 PWs) bands (ev): -40.6174 -40.6174 -9.5916 -9.5916 -4.0483 -4.0482 -0.7791 -0.7357 -0.3023 -0.2428 1.0473 1.1045 1.6884 1.6948 2.2142 2.2870 2.5523 2.6848 3.2600 3.4155 3.5292 3.5664 5.3515 5.3646 7.7933 7.8743 11.3098 11.3099 11.7606 11.7823 k = 0.4167 0.4330 0.3646 ( 7662 PWs) bands (ev): -40.6174 -40.6174 -9.5906 -9.5906 -4.0463 -4.0463 -0.7754 -0.7272 -0.3189 -0.2536 1.0521 1.1131 1.6920 1.6984 2.2167 2.2945 2.5379 2.6789 3.2493 3.4145 3.5278 3.5676 5.3986 5.4144 7.6978 7.7846 11.3269 11.3270 11.7922 11.8142 k = 0.4107 0.4433 0.3646 ( 7666 PWs) bands (ev): -40.6174 -40.6174 -9.5896 -9.5896 -4.0444 -4.0443 -0.7716 -0.7183 -0.3361 -0.2647 1.0570 1.1217 1.6955 1.7018 2.2199 2.3025 2.5236 2.6727 3.2388 3.4132 3.5268 3.5689 5.4478 5.4667 7.6000 7.6928 11.3447 11.3449 11.8256 11.8480 k = 0.4048 0.4536 0.3646 ( 7654 PWs) bands (ev): -40.6174 -40.6174 -9.5886 -9.5886 -4.0425 -4.0424 -0.7678 -0.7088 -0.3537 -0.2758 1.0618 1.1301 1.6989 1.7052 2.2241 2.3111 2.5093 2.6663 3.2286 3.4117 3.5261 3.5705 5.4988 5.5215 7.5005 7.5997 11.3632 11.3636 11.8607 11.8835 k = 0.3988 0.4639 0.3646 ( 7654 PWs) bands (ev): -40.6174 -40.6174 -9.5876 -9.5876 -4.0405 -4.0405 -0.7639 -0.6988 -0.3717 -0.2869 1.0665 1.1381 1.7023 1.7084 2.2293 2.3202 2.4951 2.6597 3.2188 3.4102 3.5257 3.5723 5.5512 5.5785 7.3998 7.5060 11.3824 11.3830 11.8976 11.9208 k = 0.3929 0.4743 0.3646 ( 7658 PWs) bands (ev): -40.6174 -40.6174 -9.5866 -9.5866 -4.0387 -4.0386 -0.7602 -0.6884 -0.3899 -0.2977 1.0710 1.1458 1.7056 1.7115 2.2354 2.3298 2.4810 2.6530 3.2094 3.4087 3.5256 3.5743 5.6048 5.6376 7.2985 7.4126 11.4021 11.4029 11.9360 11.9598 k = 0.3869 0.4846 0.3646 ( 7654 PWs) bands (ev): -40.6174 -40.6174 -9.5856 -9.5856 -4.0369 -4.0368 -0.7565 -0.6775 -0.4083 -0.3082 1.0753 1.1529 1.7087 1.7144 2.2424 2.3397 2.4670 2.6463 3.2006 3.4072 3.5258 3.5765 5.6590 5.6986 7.1973 7.3201 11.4224 11.4232 11.9758 12.0004 k = 0.3810 0.4949 0.3646 ( 7658 PWs) bands (ev): -40.6174 -40.6174 -9.5847 -9.5847 -4.0351 -4.0350 -0.7531 -0.6662 -0.4266 -0.3180 1.0792 1.1594 1.7116 1.7171 2.2505 2.3499 2.4532 2.6397 3.1924 3.4058 3.5263 3.5790 5.7133 5.7613 7.0967 7.2297 11.4430 11.4439 12.0168 12.0426 k = 0.3750 0.5052 0.3646 ( 7658 PWs) bands (ev): -40.6173 -40.6173 -9.5839 -9.5839 -4.0335 -4.0334 -0.7500 -0.6545 -0.4449 -0.3272 1.0827 1.1651 1.7142 1.7195 2.2594 2.3599 2.4396 2.6334 3.1850 3.4046 3.5271 3.5816 5.7671 5.8254 6.9974 7.1424 11.4637 11.4646 12.0588 12.0863 k = 0.3690 0.5155 0.3646 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.5831 -9.5831 -4.0321 -4.0319 -0.7472 -0.6423 -0.4630 -0.3355 1.0857 1.1702 1.7167 1.7217 2.2691 2.3698 2.4262 2.6273 3.1784 3.4035 3.5282 3.5843 5.8193 5.8907 6.9002 7.0596 11.4843 11.4851 12.1014 12.1315 k = 0.3631 0.5258 0.3646 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.5824 -9.5824 -4.0307 -4.0306 -0.7449 -0.6298 -0.4808 -0.3427 1.0883 1.1744 1.7188 1.7237 2.2796 2.3791 2.4130 2.6218 3.1727 3.4026 3.5294 3.5871 5.8688 5.9567 6.8058 6.9829 11.5044 11.5050 12.1440 12.1779 k = 0.3571 0.5361 0.3646 ( 7666 PWs) bands (ev): -40.6173 -40.6173 -9.5818 -9.5818 -4.0296 -4.0295 -0.7429 -0.6169 -0.4982 -0.3488 1.0904 1.1779 1.7207 1.7253 2.2907 2.3874 2.4000 2.6168 3.1679 3.4019 3.5308 3.5898 5.9140 6.0226 6.7155 6.9144 11.5234 11.5238 12.1855 12.2254 k = 0.3512 0.5464 0.3646 ( 7674 PWs) bands (ev): -40.6173 -40.6173 -9.5813 -9.5813 -4.0287 -4.0286 -0.7415 -0.6036 -0.5150 -0.3536 1.0919 1.1805 1.7222 1.7266 2.3022 2.3873 2.3945 2.6128 3.1641 3.4014 3.5322 3.5922 5.9527 6.0871 6.6312 6.8566 11.5405 11.5406 12.2244 12.2735 k = 0.3452 0.5567 0.3646 ( 7674 PWs) bands (ev): -40.6173 -40.6173 -9.5810 -9.5810 -4.0280 -4.0279 -0.7405 -0.5901 -0.5312 -0.3571 1.0930 1.1823 1.7233 1.7276 2.3136 2.3753 2.4000 2.6097 3.1614 3.4011 3.5335 3.5943 5.9826 6.1470 6.5565 6.8125 11.5544 11.5546 12.2575 12.3210 k = 0.3393 0.5670 0.3646 ( 7662 PWs) bands (ev): -40.6173 -40.6173 -9.5808 -9.5808 -4.0276 -4.0275 -0.7399 -0.5763 -0.5466 -0.3592 1.0936 1.1833 1.7240 1.7282 2.3237 2.3650 2.4034 2.6078 3.1597 3.4009 3.5344 3.5957 6.0013 6.1946 6.4995 6.7849 11.5639 11.5644 12.2800 12.3640 k = 0.3333 0.5774 0.3646 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.5807 -9.5807 -4.0275 -4.0274 -0.7398 -0.5649 -0.5586 -0.3599 1.0938 1.1837 1.7242 1.7284 2.3286 2.3600 2.4046 2.6072 3.1592 3.4009 3.5348 3.5963 6.0076 6.2143 6.4766 6.7755 11.5675 11.5681 12.2876 12.3856 k = 0.3333 0.5774 0.3646 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.5807 -9.5807 -4.0275 -4.0274 -0.7398 -0.5649 -0.5586 -0.3599 1.0938 1.1837 1.7242 1.7284 2.3286 2.3600 2.4046 2.6072 3.1592 3.4009 3.5348 3.5963 6.0076 6.2143 6.4766 6.7755 11.5675 11.5681 12.2876 12.3856 k = 0.3274 0.5670 0.3646 ( 7662 PWs) bands (ev): -40.6173 -40.6173 -9.5808 -9.5808 -4.0276 -4.0275 -0.7399 -0.5760 -0.5469 -0.3592 1.0937 1.1833 1.7240 1.7282 2.3235 2.3650 2.4034 2.6078 3.1597 3.4009 3.5343 3.5956 6.0019 6.1959 6.4984 6.7845 11.5633 11.5638 12.2822 12.3680 k = 0.3214 0.5567 0.3646 ( 7666 PWs) bands (ev): -40.6173 -40.6173 -9.5810 -9.5810 -4.0281 -4.0280 -0.7403 -0.5888 -0.5323 -0.3572 1.0931 1.1824 1.7232 1.7275 2.3128 2.3756 2.3998 2.6095 3.1613 3.4010 3.5327 3.5934 5.9867 6.1547 6.5503 6.8099 11.5498 11.5499 12.2728 12.3417 k = 0.3155 0.5464 0.3646 ( 7662 PWs) bands (ev): -40.6173 -40.6173 -9.5814 -9.5814 -4.0289 -4.0288 -0.7407 -0.6007 -0.5174 -0.3539 1.0923 1.1810 1.7219 1.7264 2.3001 2.3879 2.3937 2.6120 3.1640 3.4011 3.5295 3.5893 5.9656 6.1075 6.6158 6.8487 11.5252 11.5261 12.2677 12.3243 k = 0.3095 0.5361 0.3646 ( 7666 PWs) bands (ev): -40.6173 -40.6173 -9.5820 -9.5820 -4.0300 -4.0299 -0.7411 -0.6116 -0.5023 -0.3494 1.0913 1.1792 1.7200 1.7247 2.2865 2.3855 2.4006 2.6150 3.1677 3.4011 3.5246 3.5830 5.9423 6.0624 6.6878 6.8979 11.4903 11.4923 12.2716 12.3194 k = 0.3036 0.5258 0.3646 ( 7666 PWs) bands (ev): -40.6173 -40.6173 -9.5828 -9.5828 -4.0316 -4.0314 -0.7414 -0.6213 -0.4869 -0.3438 1.0900 1.1770 1.7175 1.7225 2.2722 2.3753 2.4134 2.6184 3.1723 3.4009 3.5175 3.5741 5.9197 6.0226 6.7632 6.9547 11.4463 11.4496 12.2856 12.3270 k = 0.2976 0.5155 0.3646 ( 7670 PWs) bands (ev): -40.6174 -40.6174 -9.5838 -9.5838 -4.0334 -4.0333 -0.7413 -0.6299 -0.4715 -0.3372 1.0886 1.1744 1.7143 1.7197 2.2572 2.3632 2.4262 2.6217 3.1777 3.4003 3.5082 3.5624 5.9005 5.9900 6.8406 7.0172 11.3952 11.3996 12.3095 12.3459 k = 0.2917 0.5052 0.3646 ( 7676 PWs) bands (ev): -40.6174 -40.6174 -9.5850 -9.5850 -4.0357 -4.0356 -0.7408 -0.6372 -0.4558 -0.3298 1.0872 1.1717 1.7105 1.7164 2.2416 2.3494 2.4386 2.6248 3.1839 3.3990 3.4967 3.5475 5.8863 5.9655 6.9194 7.0839 11.3388 11.3443 12.3420 12.3744 k = 0.2857 0.4949 0.3646 ( 7684 PWs) bands (ev): -40.6174 -40.6174 -9.5864 -9.5864 -4.0384 -4.0383 -0.7398 -0.6433 -0.4401 -0.3215 1.0857 1.1688 1.7061 1.7124 2.2254 2.3339 2.4508 2.6275 3.1909 3.3964 3.4835 3.5296 5.8786 5.9499 6.9991 7.1538 11.2790 11.2854 12.3820 12.4110 k = 0.2798 0.4846 0.3646 ( 7684 PWs) bands (ev): -40.6174 -40.6174 -9.5880 -9.5880 -4.0415 -4.0414 -0.7381 -0.6480 -0.4244 -0.3126 1.0842 1.1659 1.7009 1.7078 2.2083 2.3170 2.4627 2.6296 3.1984 3.3911 3.4698 3.5086 5.8781 5.9434 7.0795 7.2258 11.2171 11.2242 12.4282 12.4543 k = 0.2738 0.4743 0.3646 ( 7680 PWs) bands (ev): -40.6174 -40.6174 -9.5898 -9.5898 -4.0450 -4.0449 -0.7357 -0.6514 -0.4085 -0.3031 1.0828 1.1628 1.6951 1.7026 2.1905 2.2985 2.4741 2.6310 3.2065 3.3814 3.4576 3.4847 5.8854 5.9462 7.1602 7.2996 11.1542 11.1619 12.4794 12.5017 k = 0.2679 0.4639 0.3646 ( 7690 PWs) bands (ev): -40.6174 -40.6174 -9.5918 -9.5918 -4.0489 -4.0488 -0.7325 -0.6535 -0.3927 -0.2931 1.0815 1.1598 1.6885 1.6967 2.1717 2.2786 2.4851 2.6317 3.2150 3.3655 3.4488 3.4583 5.9007 5.9581 7.2412 7.3745 11.0911 11.0993 12.5151 12.5186 k = 0.2619 0.4536 0.3646 ( 7686 PWs) bands (ev): -40.6175 -40.6175 -9.5940 -9.5940 -4.0532 -4.0531 -0.7284 -0.6542 -0.3769 -0.2826 1.0803 1.1569 1.6812 1.6901 2.1520 2.2573 2.4956 2.6314 3.2239 3.3434 3.4299 3.4439 5.9241 5.9789 7.3222 7.4501 11.0283 11.0369 12.4627 12.4662 k = 0.2560 0.4433 0.3646 ( 7678 PWs) bands (ev): -40.6175 -40.6175 -9.5964 -9.5964 -4.0579 -4.0578 -0.7233 -0.6535 -0.3611 -0.2718 1.0793 1.1540 1.6731 1.6828 2.1313 2.2344 2.5054 2.6302 3.2331 3.3165 3.4001 3.4419 5.9554 6.0082 7.4031 7.5262 10.9664 10.9752 12.4029 12.4066 k = 0.2500 0.4330 0.3646 ( 7670 PWs) bands (ev): -40.6175 -40.6175 -9.5991 -9.5991 -4.0631 -4.0630 -0.7171 -0.6515 -0.3454 -0.2607 1.0784 1.1512 1.6642 1.6747 2.1096 2.2100 2.5146 2.6279 3.2424 3.2864 3.3697 3.4418 5.9944 6.0456 7.4836 7.6025 10.9055 10.9145 12.3415 12.3452 k = 0.2440 0.4227 0.3646 ( 7672 PWs) bands (ev): -40.6175 -40.6175 -9.6019 -9.6019 -4.0686 -4.0685 -0.7100 -0.6481 -0.3297 -0.2494 1.0778 1.1486 1.6544 1.6658 2.0867 2.1841 2.5229 2.6244 3.2514 3.2546 3.3398 3.4429 6.0405 6.0905 7.5638 7.6787 10.8460 10.8551 12.2791 12.2826 k = 0.2381 0.4124 0.3646 ( 7680 PWs) bands (ev): -40.6176 -40.6176 -9.6049 -9.6049 -4.0745 -4.0745 -0.7018 -0.6433 -0.3142 -0.2379 1.0773 1.1462 1.6438 1.6561 2.0627 2.1567 2.5302 2.6196 3.2221 3.2587 3.3125 3.4449 6.0933 6.1424 7.6434 7.7545 10.7880 10.7971 12.2162 12.2195 k = 0.2321 0.4021 0.3646 ( 7672 PWs) bands (ev): -40.6176 -40.6176 -9.6081 -9.6081 -4.0809 -4.0808 -0.6925 -0.6372 -0.2988 -0.2263 1.0771 1.1440 1.6323 1.6456 2.0375 2.1277 2.5364 2.6135 3.1899 3.2578 3.2948 3.4475 6.1525 6.2008 7.7223 7.8299 10.7317 10.7408 12.1531 12.1561 k = 0.2262 0.3918 0.3646 ( 7680 PWs) bands (ev): -40.6176 -40.6176 -9.6115 -9.6115 -4.0875 -4.0875 -0.6821 -0.6298 -0.2835 -0.2147 1.0771 1.1419 1.6198 1.6342 2.0112 2.0972 2.5412 2.6060 3.1589 3.2408 3.2953 3.4507 6.2173 6.2650 7.8004 7.9045 10.6771 10.6861 12.0900 12.0928 k = 0.2202 0.3815 0.3646 ( 7678 PWs) bands (ev): -40.6177 -40.6177 -9.6151 -9.6151 -4.0946 -4.0945 -0.6707 -0.6211 -0.2685 -0.2030 1.0774 1.1401 1.6063 1.6218 1.9839 2.0653 2.5443 2.5971 3.1298 3.2185 3.3037 3.4543 6.2875 6.3345 7.8774 7.9782 10.6243 10.6332 12.0273 12.0298 k = 0.2143 0.3712 0.3646 ( 7688 PWs) bands (ev): -40.6177 -40.6177 -9.6188 -9.6188 -4.1020 -4.1019 -0.6582 -0.6112 -0.2536 -0.1914 1.0778 1.1384 1.5917 1.6083 1.9555 2.0321 2.5456 2.5869 3.1035 3.1971 3.3141 3.4583 6.3624 6.4088 7.9534 8.0508 10.5733 10.5820 11.9650 11.9673 k = 0.2083 0.3608 0.3646 ( 7688 PWs) bands (ev): -40.6178 -40.6178 -9.6226 -9.6226 -4.1097 -4.1096 -0.6446 -0.6001 -0.2389 -0.1798 1.0786 1.1370 1.5759 1.5938 1.9263 1.9977 2.5449 2.5755 3.0805 3.1781 3.3253 3.4626 6.4417 6.4875 8.0281 8.1222 10.5241 10.5327 11.9034 11.9055 k = 0.2024 0.3505 0.3646 ( 7696 PWs) bands (ev): -40.6178 -40.6178 -9.6266 -9.6266 -4.1177 -4.1176 -0.6301 -0.5879 -0.2245 -0.1683 1.0795 1.1358 1.5589 1.5780 1.8963 1.9623 2.5420 2.5630 3.0614 3.1619 3.3370 3.4673 6.5248 6.5700 8.1013 8.1922 10.4769 10.4852 11.8425 11.8444 k = 0.1964 0.3402 0.3646 ( 7684 PWs) bands (ev): -40.6178 -40.6178 -9.6308 -9.6307 -4.1259 -4.1259 -0.6146 -0.5746 -0.2103 -0.1569 1.0806 1.1347 1.5405 1.5609 1.8659 1.9263 2.5369 2.5497 3.0463 3.1487 3.3490 3.4723 6.6114 6.6560 8.1731 8.2607 10.4314 10.4394 11.7826 11.7843 k = 0.1905 0.3299 0.3646 ( 7688 PWs) bands (ev): -40.6179 -40.6179 -9.6350 -9.6350 -4.1345 -4.1344 -0.5983 -0.5603 -0.1963 -0.1456 1.0820 1.1339 1.5206 1.5424 1.8352 1.8900 2.5296 2.5357 3.0354 3.1383 3.3613 3.4775 6.7011 6.7450 8.2432 8.3275 10.3878 10.3955 11.7238 11.7253 k = 0.1845 0.3196 0.3646 ( 7696 PWs) bands (ev): -40.6179 -40.6179 -9.6393 -9.6393 -4.1432 -4.1432 -0.5810 -0.5450 -0.1826 -0.1345 1.0835 1.1333 1.4991 1.5223 1.8046 1.8536 2.5206 2.5213 3.0285 3.1308 3.3738 3.4831 6.7935 6.8367 8.3115 8.3925 10.3460 10.3534 11.6660 11.6673 k = 0.1786 0.3093 0.3646 ( 7688 PWs) bands (ev): -40.6180 -40.6180 -9.6437 -9.6437 -4.1521 -4.1521 -0.5631 -0.5290 -0.1691 -0.1235 1.0852 1.1328 1.4761 1.5005 1.7742 1.8177 2.5068 2.5100 3.0255 3.1258 3.3864 3.4889 6.8883 6.9306 8.3780 8.4555 10.3060 10.3130 11.6094 11.6106 k = 0.1726 0.2990 0.3646 ( 7696 PWs) bands (ev): -40.6180 -40.6180 -9.6482 -9.6482 -4.1612 -4.1612 -0.5444 -0.5121 -0.1559 -0.1127 1.0871 1.1324 1.4513 1.4769 1.7444 1.7825 2.4923 2.4982 3.0259 3.1231 3.3992 3.4950 6.9851 7.0266 8.4424 8.5166 10.2678 10.2743 11.5540 11.5551 k = 0.1667 0.2887 0.3646 ( 7700 PWs) bands (ev): -40.6181 -40.6181 -9.6527 -9.6527 -4.1705 -4.1705 -0.5251 -0.4946 -0.1429 -0.1020 1.0891 1.1322 1.4250 1.4515 1.7153 1.7485 2.4780 2.4856 3.0292 3.1224 3.4121 3.5013 7.0836 7.1242 8.5048 8.5755 10.2312 10.2374 11.4999 11.5009 k = 0.1607 0.2784 0.3646 ( 7696 PWs) bands (ev): -40.6181 -40.6181 -9.6573 -9.6573 -4.1798 -4.1798 -0.5054 -0.4766 -0.1301 -0.0916 1.0912 1.1322 1.3972 1.4242 1.6872 1.7158 2.4641 2.4726 3.0351 3.1236 3.4251 3.5078 7.1836 7.2231 8.5650 8.6323 10.1964 10.2021 11.4472 11.4480 k = 0.1548 0.2681 0.3646 ( 7696 PWs) bands (ev): -40.6182 -40.6182 -9.6619 -9.6619 -4.1892 -4.1892 -0.4852 -0.4581 -0.1176 -0.0813 1.0934 1.1322 1.3681 1.3953 1.6601 1.6847 2.4506 2.4595 3.0432 3.1264 3.4382 3.5145 7.2847 7.3231 8.6230 8.6868 10.1631 10.1683 11.3957 11.3965 k = 0.1488 0.2577 0.3646 ( 7688 PWs) bands (ev): -40.6182 -40.6182 -9.6665 -9.6665 -4.1987 -4.1987 -0.4648 -0.4393 -0.1052 -0.0712 1.0956 1.1323 1.3379 1.3650 1.6339 1.6551 2.4378 2.4465 3.0530 3.1305 3.4513 3.5214 7.3866 7.4239 8.6786 8.7389 10.1314 10.1362 11.3457 11.3463 k = 0.1429 0.2474 0.3646 ( 7696 PWs) bands (ev): -40.6183 -40.6183 -9.6710 -9.6710 -4.2081 -4.2081 -0.4442 -0.4204 -0.0930 -0.0612 1.0980 1.1326 1.3070 1.3335 1.6088 1.6270 2.4255 2.4339 3.0642 3.1359 3.4644 3.5285 7.4891 7.5251 8.7319 8.7887 10.1013 10.1056 11.2970 11.2976 k = 0.1369 0.2371 0.3646 ( 7696 PWs) bands (ev): -40.6183 -40.6183 -9.6756 -9.6756 -4.2175 -4.2175 -0.4235 -0.4014 -0.0810 -0.0513 1.1003 1.1328 1.2756 1.3012 1.5845 1.6004 2.4139 2.4217 3.0764 3.1422 3.4775 3.5357 7.5918 7.6266 8.7828 8.8362 10.0727 10.0765 11.2497 11.2502 k = 0.1310 0.2268 0.3646 ( 7700 PWs) bands (ev): -40.6184 -40.6184 -9.6801 -9.6801 -4.2269 -4.2269 -0.4030 -0.3825 -0.0690 -0.0415 1.1026 1.1331 1.2442 1.2687 1.5611 1.5750 2.4030 2.4102 3.0896 3.1493 3.4905 3.5431 7.6945 7.7280 8.8313 8.8812 10.0454 10.0488 11.2039 11.2043 k = 0.1250 0.2165 0.3646 ( 7708 PWs) bands (ev): -40.6184 -40.6184 -9.6845 -9.6845 -4.2361 -4.2361 -0.3828 -0.3638 -0.0572 -0.0318 1.1048 1.1333 1.2131 1.2362 1.5384 1.5507 2.3929 2.3992 3.1033 3.1572 3.5033 3.5505 7.7969 7.8289 8.8774 8.9239 10.0196 10.0225 11.1595 11.1599 k = 0.1190 0.2062 0.3646 ( 7702 PWs) bands (ev): -40.6184 -40.6184 -9.6888 -9.6888 -4.2452 -4.2452 -0.3629 -0.3456 -0.0453 -0.0221 1.1069 1.1333 1.1829 1.2044 1.5163 1.5273 2.3834 2.3890 3.1174 3.1655 3.5161 3.5580 7.8987 7.9292 8.9210 8.9642 9.9951 9.9975 11.1166 11.1170 k = 0.1131 0.1959 0.3646 ( 7706 PWs) bands (ev): -40.6185 -40.6185 -9.6931 -9.6931 -4.2541 -4.2541 -0.3436 -0.3280 -0.0335 -0.0124 1.1084 1.1316 1.1552 1.1738 1.4947 1.5047 2.3746 2.3795 3.1317 3.1743 3.5286 3.5657 7.9996 8.0285 8.9624 9.0022 9.9719 9.9739 11.0752 11.0755 k = 0.1071 0.1856 0.3646 ( 7698 PWs) bands (ev): -40.6185 -40.6185 -9.6972 -9.6972 -4.2628 -4.2628 -0.3250 -0.3110 -0.0217 -0.0027 1.1080 1.1182 1.1403 1.1461 1.4736 1.4827 2.3664 2.3707 3.1461 3.1834 3.5409 3.5733 8.0991 8.1264 9.0013 9.0379 9.9500 9.9515 11.0354 11.0356 k = 0.1012 0.1753 0.3646 ( 7690 PWs) bands (ev): -40.6186 -40.6186 -9.7012 -9.7012 -4.2713 -4.2713 -0.3072 -0.2949 -0.0098 0.0070 1.0930 1.0994 1.1280 1.1386 1.4530 1.4613 2.3590 2.3626 3.1604 3.1927 3.5529 3.5809 8.1971 8.2227 9.0381 9.0714 9.9292 9.9303 10.9971 10.9973 k = 0.0952 0.1650 0.3646 ( 7698 PWs) bands (ev): -40.6186 -40.6186 -9.7051 -9.7051 -4.2795 -4.2795 -0.2905 -0.2797 0.0021 0.0168 1.0676 1.0780 1.1241 1.1387 1.4327 1.4403 2.3521 2.3551 3.1744 3.2020 3.5646 3.5885 8.2930 8.3169 9.0726 9.1027 9.9095 9.9102 10.9605 10.9607 k = 0.0893 0.1546 0.3646 ( 7704 PWs) bands (ev): -40.6187 -40.6187 -9.7088 -9.7088 -4.2874 -4.2873 -0.2748 -0.2656 0.0140 0.0267 1.0433 1.0537 1.1249 1.1393 1.4128 1.4199 2.3459 2.3484 3.1880 3.2114 3.5758 3.5961 8.3866 8.4086 9.1050 9.1321 9.8908 9.8913 10.9255 10.9257 k = 0.0833 0.1443 0.3646 ( 7700 PWs) bands (ev): -40.6187 -40.6187 -9.7123 -9.7123 -4.2949 -4.2949 -0.2603 -0.2525 0.0258 0.0366 1.0208 1.0302 1.1267 1.1400 1.3933 1.3998 2.3403 2.3423 3.2011 3.2206 3.5867 3.6035 8.4773 8.4974 9.1355 9.1596 9.8732 9.8733 10.8923 10.8924 k = 0.0774 0.1340 0.3646 ( 7700 PWs) bands (ev): -40.6187 -40.6187 -9.7157 -9.7157 -4.3020 -4.3020 -0.2471 -0.2407 0.0375 0.0464 1.0000 1.0082 1.1290 1.1409 1.3743 1.3802 2.3352 2.3368 3.2137 3.2296 3.5970 3.6108 8.5647 8.5828 9.1642 9.1854 9.8564 9.8565 10.8609 10.8610 k = 0.0714 0.1237 0.3646 ( 7692 PWs) bands (ev): -40.6188 -40.6188 -9.7188 -9.7188 -4.3088 -4.3088 -0.2351 -0.2300 0.0489 0.0562 0.9812 0.9881 1.1315 1.1420 1.3557 1.3611 2.3306 2.3319 3.2256 3.2384 3.6069 3.6179 8.6482 8.6644 9.1912 9.2096 9.8404 9.8406 10.8313 10.8314 k = 0.0655 0.1134 0.3646 ( 7700 PWs) bands (ev): -40.6188 -40.6188 -9.7218 -9.7218 -4.3151 -4.3151 -0.2245 -0.2204 0.0601 0.0659 0.9643 0.9700 1.1342 1.1433 1.3376 1.3424 2.3266 2.3275 3.2367 3.2467 3.6161 3.6247 8.7273 8.7415 9.2168 9.2325 9.8252 9.8256 10.8037 10.8038 k = 0.0595 0.1031 0.3646 ( 7704 PWs) bands (ev): -40.6188 -40.6188 -9.7245 -9.7245 -4.3209 -4.3209 -0.2151 -0.2120 0.0707 0.0752 0.9493 0.9539 1.1370 1.1447 1.3201 1.3243 2.3230 2.3237 3.2470 3.2547 3.6247 3.6313 8.8014 8.8135 9.2412 9.2543 9.8108 9.8113 10.7782 10.7782 k = 0.0536 0.0928 0.3646 ( 7700 PWs) bands (ev): -40.6189 -40.6189 -9.7270 -9.7270 -4.3263 -4.3263 -0.2070 -0.2047 0.0808 0.0842 0.9363 0.9398 1.1401 1.1464 1.3032 1.3069 2.3198 2.3203 3.2565 3.2621 3.6326 3.6375 8.8698 8.8797 9.2646 9.2752 9.7972 9.7977 10.7547 10.7548 k = 0.0476 0.0825 0.3646 ( 7692 PWs) bands (ev): -40.6189 -40.6189 -9.7293 -9.7293 -4.3312 -4.3312 -0.2000 -0.1984 0.0902 0.0926 0.9251 0.9277 1.1433 1.1485 1.2870 1.2901 2.3170 2.3174 3.2650 3.2690 3.6398 3.6432 8.9317 8.9395 9.2875 9.2957 9.7843 9.7847 10.7335 10.7335 k = 0.0417 0.0722 0.3646 ( 7700 PWs) bands (ev): -40.6189 -40.6189 -9.7313 -9.7313 -4.3355 -4.3355 -0.1941 -0.1931 0.0987 0.1004 0.9157 0.9176 1.1468 1.1508 1.2716 1.2742 2.3146 2.3149 3.2725 3.2753 3.6462 3.6485 8.9865 8.9923 9.3098 9.3158 9.7721 9.7724 10.7145 10.7145 k = 0.0357 0.0619 0.3646 ( 7692 PWs) bands (ev): -40.6189 -40.6189 -9.7330 -9.7330 -4.3393 -4.3393 -0.1892 -0.1886 0.1063 0.1074 0.9079 0.9092 1.1506 1.1536 1.2571 1.2591 2.3126 2.3128 3.2791 3.2808 3.6518 3.6533 9.0335 9.0376 9.3317 9.3358 9.7605 9.7608 10.6979 10.6979 k = 0.0298 0.0515 0.3646 ( 7698 PWs) bands (ev): -40.6189 -40.6189 -9.7345 -9.7345 -4.3426 -4.3426 -0.1853 -0.1849 0.1129 0.1135 0.9017 0.9025 1.1548 1.1569 1.2435 1.2450 2.3110 2.3111 3.2846 3.2856 3.6566 3.6574 9.0725 9.0750 9.3529 9.3554 9.7499 9.7501 10.6837 10.6837 k = 0.0238 0.0412 0.3646 ( 7686 PWs) bands (ev): -40.6189 -40.6189 -9.7358 -9.7358 -4.3452 -4.3452 -0.1822 -0.1820 0.1183 0.1186 0.8969 0.8972 1.1594 1.1607 1.2310 1.2320 2.3096 2.3097 3.2892 3.2897 3.6605 3.6609 9.1033 9.1047 9.3727 9.3740 9.7402 9.7403 10.6720 10.6720 k = 0.0179 0.0309 0.3646 ( 7680 PWs) bands (ev): -40.6190 -40.6190 -9.7367 -9.7367 -4.3473 -4.3473 -0.1798 -0.1798 0.1226 0.1227 0.8932 0.8934 1.1643 1.1650 1.2198 1.2204 2.3086 2.3086 3.2927 3.2929 3.6635 3.6637 9.1263 9.1269 9.3901 9.3906 9.7319 9.7319 10.6628 10.6628 k = 0.0119 0.0206 0.3646 ( 7680 PWs) bands (ev): -40.6190 -40.6190 -9.7374 -9.7374 -4.3488 -4.3488 -0.1782 -0.1782 0.1256 0.1257 0.8907 0.8908 1.1694 1.1697 1.2101 1.2103 2.3079 2.3079 3.2952 3.2952 3.6657 3.6658 9.1422 9.1423 9.4038 9.4040 9.7254 9.7254 10.6562 10.6562 k = 0.0060 0.0103 0.3646 ( 7684 PWs) bands (ev): -40.6190 -40.6190 -9.7379 -9.7379 -4.3497 -4.3497 -0.1773 -0.1773 0.1275 0.1275 0.8893 0.8893 1.1742 1.1742 1.2025 1.2026 2.3074 2.3074 3.2966 3.2966 3.6670 3.6670 9.1513 9.1514 9.4126 9.4126 9.7212 9.7212 10.6523 10.6523 k = 0.0000 0.0000 0.3646 ( 7688 PWs) bands (ev): -40.6190 -40.6190 -9.7380 -9.7380 -4.3500 -4.3500 -0.1770 -0.1770 0.1281 0.1281 0.8888 0.8888 1.1764 1.1764 1.1993 1.1993 2.3073 2.3073 3.2971 3.2971 3.6675 3.6675 9.1543 9.1543 9.4157 9.4157 9.7197 9.7197 10.6509 10.6509 k = 0.5000 0.2887 0.3646 ( 7712 PWs) bands (ev): -40.6175 -40.6175 -9.5992 -9.5992 -4.0626 -4.0626 -0.7982 -0.7982 -0.1746 -0.1746 1.0246 1.0246 1.6610 1.6610 2.2293 2.2293 2.6971 2.6971 3.3830 3.3830 3.5563 3.5563 5.0250 5.0250 8.5329 8.5329 11.1862 11.1862 11.5462 11.5462 k = 0.5000 0.2887 0.3528 ( 7710 PWs) bands (ev): -40.6175 -40.6175 -9.5997 -9.5997 -4.0600 -4.0600 -0.7971 -0.7968 -0.1736 -0.1733 1.0240 1.0252 1.6514 1.6570 2.2280 2.2305 2.6919 2.6979 3.3767 3.3789 3.5547 3.5553 5.0325 5.0342 8.5380 8.5384 11.1887 11.1888 11.5346 11.5481 k = 0.5000 0.2887 0.3410 ( 7702 PWs) bands (ev): -40.6175 -40.6175 -9.6010 -9.6010 -4.0522 -4.0522 -0.7934 -0.7929 -0.1702 -0.1697 1.0234 1.0258 1.6287 1.6396 2.2263 2.2311 2.6823 2.6941 3.3604 3.3647 3.5508 3.5520 5.0563 5.0597 8.5536 8.5544 11.1963 11.1964 11.5144 11.5350 k = 0.5000 0.2887 0.3293 ( 7702 PWs) bands (ev): -40.6175 -40.6175 -9.6033 -9.6033 -4.0393 -4.0392 -0.7872 -0.7864 -0.1646 -0.1638 1.0228 1.0264 1.5939 1.6092 2.2238 2.2303 2.6683 2.6857 3.3347 3.3412 3.5455 3.5470 5.0954 5.1002 8.5795 8.5807 11.2081 11.2089 11.4842 11.5034 k = 0.5000 0.2887 0.3175 ( 7690 PWs) bands (ev): -40.6175 -40.6175 -9.6064 -9.6064 -4.0212 -4.0211 -0.7785 -0.7775 -0.1568 -0.1557 1.0221 1.0269 1.5481 1.5670 2.2194 2.2270 2.6501 2.6726 3.3008 3.3092 3.5394 3.5410 5.1483 5.1542 8.6155 8.6171 11.2231 11.2257 11.4439 11.4567 k = 0.5000 0.2887 0.3058 ( 7706 PWs) bands (ev): -40.6175 -40.6175 -9.6104 -9.6104 -3.9981 -3.9980 -0.7673 -0.7660 -0.1467 -0.1452 1.0213 1.0275 1.4926 1.5143 2.2118 2.2201 2.6282 2.6549 3.2598 3.2701 3.5334 3.5351 5.2132 5.2198 8.6611 8.6631 11.2384 11.2463 11.3960 11.3981 k = 0.5000 0.2887 0.2940 ( 7694 PWs) bands (ev): -40.6175 -40.6175 -9.6151 -9.6151 -3.9700 -3.9699 -0.7536 -0.7520 -0.1343 -0.1326 1.0205 1.0280 1.4286 1.4522 2.1996 2.2084 2.6033 2.6335 3.2128 3.2250 3.5283 3.5299 5.2883 5.2954 8.7159 8.7182 11.2439 11.2690 11.3305 11.3509 k = 0.5000 0.2887 0.2822 ( 7686 PWs) bands (ev): -40.6175 -40.6175 -9.6206 -9.6206 -3.9371 -3.9370 -0.7373 -0.7355 -0.1199 -0.1178 1.0195 1.0284 1.3571 1.3820 2.1813 2.1904 2.5767 2.6094 3.1610 3.1747 3.5247 3.5260 5.3720 5.3792 8.7793 8.7819 11.2123 11.2490 11.2997 11.3363 k = 0.5000 0.2887 0.2705 ( 7682 PWs) bands (ev): -40.6175 -40.6175 -9.6267 -9.6267 -3.8995 -3.8993 -0.7186 -0.7165 -0.1033 -0.1009 1.0182 1.0285 1.2794 1.3050 2.1555 2.1649 2.5502 2.5841 3.1050 3.1201 3.5227 3.5239 5.4628 5.4700 8.8507 8.8536 11.1451 11.1667 11.3257 11.3511 k = 0.5000 0.2887 0.2587 ( 7686 PWs) bands (ev): -40.6175 -40.6175 -9.6334 -9.6334 -3.8573 -3.8571 -0.6974 -0.6950 -0.0847 -0.0820 1.0162 1.0281 1.1965 1.2223 2.1210 2.1311 2.5251 2.5592 3.0455 3.0620 3.5226 3.5237 5.5596 5.5664 8.9296 8.9327 11.0631 11.0772 11.3537 11.3749 k = 0.5000 0.2887 0.2470 ( 7692 PWs) bands (ev): -40.6175 -40.6175 -9.6406 -9.6406 -3.8107 -3.8104 -0.6738 -0.6710 -0.0642 -0.0611 1.0121 1.0251 1.1113 1.1364 2.0776 2.0883 2.5024 2.5360 2.9831 3.0008 3.5243 3.5253 5.6613 5.6677 9.0151 9.0184 10.9734 10.9827 11.3820 11.4010 k = 0.5000 0.2887 0.2352 ( 7690 PWs) bands (ev): -40.6175 -40.6175 -9.6483 -9.6483 -3.7598 -3.7595 -0.6477 -0.6446 -0.0419 -0.0383 0.9957 0.9958 1.0481 1.0582 2.0258 2.0371 2.4824 2.5150 2.9186 2.9374 3.5275 3.5284 5.7671 5.7728 9.1067 9.1102 10.8783 10.8841 11.4099 11.4275 k = 0.5000 0.2887 0.2234 ( 7680 PWs) bands (ev): -40.6175 -40.6175 -9.6562 -9.6562 -3.7049 -3.7046 -0.6192 -0.6157 -0.0179 -0.0140 0.9099 0.9272 1.0281 1.0381 1.9667 1.9782 2.4645 2.4958 2.8526 2.8726 3.5319 3.5328 5.8761 5.8811 9.2037 9.2074 10.7790 10.7820 11.4372 11.4535 k = 0.5000 0.2887 0.2117 ( 7678 PWs) bands (ev): -40.6175 -40.6175 -9.6644 -9.6644 -3.6463 -3.6459 -0.5883 -0.5844 0.0073 0.0118 0.8126 0.8318 1.0216 1.0365 1.9017 1.9131 2.4474 2.4776 2.7864 2.8074 3.5373 3.5382 5.9879 5.9921 9.3053 9.3091 10.6765 10.6773 11.4637 11.4789 k = 0.5000 0.2887 0.1999 ( 7674 PWs) bands (ev): -40.6175 -40.6175 -9.6728 -9.6728 -3.5841 -3.5837 -0.5550 -0.5508 0.0336 0.0387 0.7122 0.7310 1.0182 1.0360 1.8325 1.8433 2.4295 2.4584 2.7216 2.7435 3.5433 3.5442 6.1019 6.1053 9.4109 9.4148 10.5703 10.5715 11.4892 11.5033 k = 0.5000 0.2887 0.1882 ( 7658 PWs) bands (ev): -40.6175 -40.6175 -9.6813 -9.6812 -3.5186 -3.5181 -0.5194 -0.5147 0.0601 0.0660 0.6107 0.6283 1.0150 1.0353 1.7606 1.7702 2.4084 2.4355 2.6610 2.6832 3.5497 3.5506 6.2176 6.2201 9.5197 9.5236 10.4617 10.4644 11.5139 11.5269 k = 0.5000 0.2887 0.1764 ( 7664 PWs) bands (ev): -40.6175 -40.6175 -9.6897 -9.6897 -3.4502 -3.4497 -0.4815 -0.4764 0.0856 0.0925 0.5101 0.5260 1.0112 1.0342 1.6873 1.6953 2.3808 2.4047 2.6088 2.6295 3.5563 3.5572 6.3346 6.3362 9.6308 9.6348 10.3519 10.3560 11.5377 11.5496 k = 0.5000 0.2887 0.1646 ( 7668 PWs) bands (ev): -40.6175 -40.6175 -9.6980 -9.6980 -3.3793 -3.3787 -0.4415 -0.4359 0.1066 0.1152 0.4143 0.4276 1.0061 1.0319 1.6142 1.6201 2.3436 2.3622 2.5688 2.5858 3.5630 3.5638 6.4524 6.4531 9.7432 9.7471 10.2417 10.2469 11.5606 11.5714 k = 0.5000 0.2887 0.1529 ( 7672 PWs) bands (ev): -40.6175 -40.6175 -9.7061 -9.7061 -3.3061 -3.3054 -0.3994 -0.3933 0.1136 0.1252 0.3333 0.3427 0.9990 1.0277 1.5429 1.5464 2.2955 2.3077 2.5414 2.5536 3.5694 3.5703 6.5705 6.5707 9.8547 9.8583 10.1332 10.1390 11.5827 11.5924 k = 0.5000 0.2887 0.1411 ( 7670 PWs) bands (ev): -40.6175 -40.6175 -9.7140 -9.7140 -3.2313 -3.2305 -0.3556 -0.3489 0.0849 0.0998 0.2894 0.2946 0.9884 1.0203 1.4754 1.4761 2.2380 2.2446 2.5235 2.5314 3.5757 3.5765 6.6880 6.6891 9.9485 9.9485 10.0456 10.0486 11.6037 11.6125 k = 0.5000 0.2887 0.1294 ( 7658 PWs) bands (ev): -40.6175 -40.6175 -9.7215 -9.7215 -3.1553 -3.1545 -0.3108 -0.3033 0.0158 0.0306 0.2887 0.2927 0.9728 1.0076 1.4120 1.4139 2.1743 2.1766 2.5115 2.5163 3.5816 3.5823 6.8050 6.8070 9.8903 9.8978 10.1020 10.1058 11.6237 11.6316 k = 0.5000 0.2887 0.1176 ( 7658 PWs) bands (ev): -40.6175 -40.6175 -9.7286 -9.7286 -3.0788 -3.0779 -0.2677 -0.2591 -0.0682 -0.0553 0.3085 0.3128 0.9498 0.9867 1.3576 1.3615 2.1063 2.1072 2.5031 2.5059 3.5871 3.5878 6.9212 6.9239 9.7840 9.7923 10.2092 10.2132 11.6426 11.6495 k = 0.5000 0.2887 0.1058 ( 7652 PWs) bands (ev): -40.6175 -40.6175 -9.7353 -9.7353 -3.0026 -3.0016 -0.2442 -0.2330 -0.1353 -0.1259 0.3352 0.3400 0.9173 0.9550 1.3163 1.3208 2.0354 2.0387 2.4970 2.4985 3.5921 3.5928 7.0359 7.0393 9.6753 9.6840 10.3175 10.3214 11.6603 11.6663 k = 0.5000 0.2887 0.0941 ( 7656 PWs) bands (ev): -40.6175 -40.6175 -9.7414 -9.7414 -2.9276 -2.9266 -0.2934 -0.2815 -0.1270 -0.1190 0.3640 0.3692 0.8746 0.9110 1.2899 1.2931 1.9650 1.9701 2.4925 2.4931 3.5967 3.5973 7.1483 7.1522 9.5677 9.5766 10.4227 10.4264 11.6766 11.6818 k = 0.5000 0.2887 0.0823 ( 7654 PWs) bands (ev): -40.6175 -40.6175 -9.7469 -9.7469 -2.8550 -2.8539 -0.3753 -0.3649 -0.0803 -0.0715 0.3927 0.3981 0.8224 0.8563 1.2774 1.2782 1.8960 1.9025 2.4890 2.4891 3.6007 3.6013 7.2574 7.2618 9.4628 9.4716 10.5228 10.5263 11.6914 11.6959 k = 0.5000 0.2887 0.0706 ( 7650 PWs) bands (ev): -40.6175 -40.6175 -9.7518 -9.7518 -2.7860 -2.7849 -0.4577 -0.4489 -0.0256 -0.0158 0.4201 0.4254 0.7630 0.7937 1.2744 1.2764 1.8293 1.8369 2.4861 2.4863 3.6043 3.6047 7.3620 7.3667 9.3620 9.3705 10.6160 10.6191 11.7046 11.7083 k = 0.5000 0.2887 0.0588 ( 7638 PWs) bands (ev): -40.6175 -40.6175 -9.7560 -9.7560 -2.7224 -2.7213 -0.5342 -0.5268 0.0327 0.0434 0.4451 0.4501 0.6986 0.7263 1.2796 1.2841 1.7657 1.7740 2.4839 2.4842 3.6073 3.6077 7.4602 7.4649 9.2672 9.2753 10.7002 10.7030 11.7161 11.7191 k = 0.5000 0.2887 0.0470 ( 7646 PWs) bands (ev): -40.6175 -40.6175 -9.7595 -9.7595 -2.6659 -2.6650 -0.6016 -0.5957 0.0936 0.1053 0.4669 0.4714 0.6313 0.6563 1.2919 1.2982 1.7064 1.7151 2.4822 2.4825 3.6098 3.6101 7.5495 7.5540 9.1810 9.1883 10.7735 10.7759 11.7257 11.7280 k = 0.5000 0.2887 0.0353 ( 7646 PWs) bands (ev): -40.6175 -40.6175 -9.7622 -9.7622 -2.6188 -2.6180 -0.6574 -0.6529 0.1565 0.1693 0.4847 0.4885 0.5624 0.5850 1.3093 1.3165 1.6530 1.6616 2.4810 2.4813 3.6117 3.6119 7.6266 7.6306 9.1069 9.1129 10.8337 10.8355 11.7334 11.7350 k = 0.5000 0.2887 0.0235 ( 7630 PWs) bands (ev): -40.6175 -40.6175 -9.7642 -9.7642 -2.5830 -2.5825 -0.6992 -0.6961 0.2212 0.2352 0.4930 0.4972 0.5010 0.5144 1.3292 1.3360 1.6084 1.6158 2.4803 2.4805 3.6131 3.6133 7.6872 7.6902 9.0490 9.0534 10.8786 10.8799 11.7389 11.7400 k = 0.5000 0.2887 0.0118 ( 7638 PWs) bands (ev): -40.6175 -40.6175 -9.7654 -9.7654 -2.5606 -2.5603 -0.7248 -0.7233 0.2875 0.3027 0.4237 0.4419 0.5072 0.5083 1.3472 1.3516 1.5777 1.5824 2.4798 2.4799 3.6140 3.6140 7.7267 7.7283 9.0121 9.0145 10.9065 10.9072 11.7424 11.7430 k = 0.5000 0.2887-0.0000 ( 7640 PWs) bands (ev): -40.6175 -40.6175 -9.7658 -9.7658 -2.5529 -2.5529 -0.7331 -0.7331 0.3551 0.3551 0.3718 0.3718 0.5104 0.5104 1.3564 1.3564 1.5679 1.5679 2.4797 2.4797 3.6143 3.6143 7.7410 7.7410 9.0001 9.0001 10.9162 10.9162 11.7438 11.7438 k = 0.3333 0.5774-0.0000 ( 7650 PWs) bands (ev): -40.6173 -40.6173 -9.7458 -9.7458 -2.5397 -2.5394 -0.6612 -0.6598 0.3601 0.4015 0.4429 0.4494 0.4552 0.6321 0.8559 0.9681 1.7008 1.7517 2.4908 2.4919 3.6525 3.6572 8.9078 9.1135 9.1334 9.2781 9.3266 9.6170 9.9318 10.1179 k = 0.3333 0.5774 0.0118 ( 7638 PWs) bands (ev): -40.6173 -40.6173 -9.7454 -9.7454 -2.5470 -2.5467 -0.6524 -0.6511 0.3503 0.3753 0.3919 0.4483 0.5188 0.6425 0.8672 0.9715 1.7036 1.7555 2.4908 2.4919 3.6522 3.6569 8.8490 9.0948 9.1796 9.1923 9.4097 9.6067 9.9491 10.1413 k = 0.3333 0.5774 0.0235 ( 7650 PWs) bands (ev): -40.6173 -40.6173 -9.7442 -9.7442 -2.5686 -2.5683 -0.6265 -0.6254 0.3065 0.3238 0.3657 0.4301 0.5929 0.6690 0.8987 0.9810 1.7121 1.7670 2.4908 2.4921 3.6513 3.6560 8.7385 9.0430 9.0565 9.3029 9.4420 9.6307 9.9970 10.2017 k = 0.3333 0.5774 0.0353 ( 7653 PWs) bands (ev): -40.6173 -40.6173 -9.7423 -9.7423 -2.6031 -2.6028 -0.5848 -0.5841 0.2396 0.2863 0.3282 0.4039 0.6686 0.7037 0.9450 0.9953 1.7262 1.7860 2.4908 2.4925 3.6498 3.6544 8.6170 8.9310 8.9668 9.3793 9.4247 9.7275 10.0665 10.2824 k = 0.3333 0.5774 0.0470 ( 7635 PWs) bands (ev): -40.6173 -40.6173 -9.7395 -9.7395 -2.6487 -2.6485 -0.5293 -0.5290 0.1749 0.2426 0.2843 0.3721 0.7414 0.7458 1.0013 1.0125 1.7463 1.8124 2.4909 2.4930 3.6477 3.6523 8.4923 8.8046 8.8745 9.2837 9.5498 9.8444 10.1498 10.3728 k = 0.3333 0.5774 0.0588 ( 7632 PWs) bands (ev): -40.6173 -40.6173 -9.7361 -9.7361 -2.7036 -2.7034 -0.4625 -0.4621 0.1128 0.1957 0.2375 0.3361 0.7794 0.8241 1.0309 1.0643 1.7724 1.8461 2.4909 2.4936 3.6450 3.6495 8.3665 8.6777 8.7717 9.1758 9.6761 9.9656 10.2410 10.4676 k = 0.3333 0.5774 0.0706 ( 7632 PWs) bands (ev): -40.6173 -40.6173 -9.7319 -9.7319 -2.7657 -2.7656 -0.3870 -0.3859 0.0537 0.1474 0.1903 0.2972 0.8160 0.9036 1.0493 1.1319 1.8046 1.8866 2.4910 2.4944 3.6417 3.6461 8.2405 8.5507 8.6622 9.0617 9.8028 10.0881 10.3368 10.5640 k = 0.3333 0.5774 0.0823 ( 7635 PWs) bands (ev): -40.6173 -40.6173 -9.7271 -9.7271 -2.8331 -2.8330 -0.3057 -0.3040 -0.0008 0.0986 0.1451 0.2565 0.8503 0.9841 1.0667 1.2026 1.8427 1.9337 2.4910 2.4955 3.6378 3.6421 8.1148 8.4238 8.5483 8.9437 9.9295 10.2106 10.4349 10.6607 k = 0.3333 0.5774 0.0941 ( 7638 PWs) bands (ev): -40.6173 -40.6173 -9.7216 -9.7216 -2.9044 -2.9043 -0.2244 -0.2230 -0.0442 0.0501 0.1056 0.2147 0.8819 1.0653 1.0826 1.2756 1.8867 1.9867 2.4910 2.4967 3.6334 3.6376 7.9896 8.2972 8.4315 8.8234 10.0559 10.3329 10.5340 10.7568 k = 0.3333 0.5774 0.1058 ( 7638 PWs) bands (ev): -40.6173 -40.6173 -9.7155 -9.7155 -2.9780 -2.9780 -0.1811 -0.1496 -0.0440 0.0023 0.0815 0.1727 0.9104 1.0969 1.1470 1.3502 1.9362 2.0451 2.4910 2.4982 3.6284 3.6324 7.8652 8.1710 8.3130 8.7015 10.1819 10.4546 10.6332 10.8520 k = 0.3333 0.5774 0.1176 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.7090 -9.7090 -3.0531 -3.0531 -0.2030 -0.1106 -0.0444 0.0276 0.0970 0.1308 0.9358 1.1095 1.2291 1.4257 1.9908 2.1083 2.4910 2.5000 3.6229 3.6267 7.7418 8.0455 8.1936 8.5788 10.3073 10.5755 10.7319 10.9460 k = 0.3333 0.5774 0.1294 ( 7659 PWs) bands (ev): -40.6173 -40.6173 -9.7019 -9.7019 -3.1285 -3.1285 -0.2450 -0.1179 -0.0898 0.0896 0.1244 0.1632 0.9583 1.1204 1.3112 1.5016 2.0499 2.1757 2.4909 2.5021 3.6169 3.6204 7.6196 7.9208 8.0740 8.4559 10.4319 10.6956 10.8299 11.0387 k = 0.3333 0.5774 0.1411 ( 7650 PWs) bands (ev): -40.6173 -40.6173 -9.6944 -9.6944 -3.2035 -3.2035 -0.2898 -0.1470 -0.1337 0.0493 0.2282 0.2550 0.9780 1.1299 1.3930 1.5774 2.1131 2.2466 2.4908 2.5046 3.6106 3.6136 7.4989 7.7972 7.9548 8.3331 10.5556 10.8147 10.9269 11.1301 k = 0.3333 0.5774 0.1529 ( 7662 PWs) bands (ev): -40.6173 -40.6173 -9.6866 -9.6866 -3.2775 -3.2774 -0.3339 -0.1825 -0.1760 0.0101 0.3349 0.3562 0.9952 1.1381 1.4743 1.6526 2.1796 2.3205 2.4905 2.5075 3.6039 3.6064 7.3798 7.6748 7.8364 8.2109 10.6783 10.9327 11.0227 11.2203 k = 0.3333 0.5774 0.1646 ( 7650 PWs) bands (ev): -40.6173 -40.6173 -9.6786 -9.6786 -3.3498 -3.3498 -0.3765 -0.2193 -0.2164 -0.0276 0.4428 0.4611 1.0102 1.1451 1.5546 1.7266 2.2489 2.3967 2.4902 2.5111 3.5971 3.5988 7.2627 7.5538 7.7194 8.0899 10.7999 11.0495 11.1173 11.3092 k = 0.3333 0.5774 0.1764 ( 7638 PWs) bands (ev): -40.6173 -40.6173 -9.6703 -9.6703 -3.4201 -3.4200 -0.4171 -0.2556 -0.2549 -0.0638 0.5510 0.5674 1.0232 1.1512 1.6336 1.7988 2.3203 2.4747 2.4897 2.5152 3.5901 3.5910 7.1478 7.4347 7.6042 7.9705 10.9201 11.1651 11.2105 11.3970 k = 0.3333 0.5774 0.1882 ( 7632 PWs) bands (ev): -40.6173 -40.6173 -9.6620 -9.6620 -3.4878 -3.4877 -0.4555 -0.2914 -0.2907 -0.0983 0.6587 0.6737 1.0345 1.1564 1.7107 1.8686 2.3931 2.4890 2.5201 2.5539 3.5830 3.5833 7.0354 7.3177 7.4913 7.8531 11.0388 11.2792 11.3025 11.4837 k = 0.3333 0.5774 0.1999 ( 7644 PWs) bands (ev): -40.6173 -40.6173 -9.6536 -9.6536 -3.5527 -3.5526 -0.4916 -0.3259 -0.3241 -0.1309 0.7651 0.7791 1.0443 1.1609 1.7855 1.9352 2.4667 2.4880 2.5258 2.6337 3.5749 3.5768 6.9258 7.2031 7.3813 7.7383 11.1558 11.3917 11.3930 11.5695 k = 0.3333 0.5774 0.2117 ( 7644 PWs) bands (ev): -40.6173 -40.6173 -9.6453 -9.6453 -3.6143 -3.6142 -0.5255 -0.3582 -0.3556 -0.1616 0.8698 0.8829 1.0527 1.1648 1.8575 1.9978 2.4867 2.5325 2.5404 2.7137 3.5671 3.5709 6.8195 7.0914 7.2746 7.6266 11.2708 11.4821 11.5025 11.6545 k = 0.3333 0.5774 0.2234 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.6372 -9.6372 -3.6725 -3.6724 -0.5569 -0.3883 -0.3850 -0.1903 0.9720 0.9843 1.0600 1.1682 1.9260 2.0557 2.4850 2.5403 2.6135 2.7930 3.5595 3.5659 6.7168 6.9830 7.1718 7.5185 11.3834 11.5696 11.6112 11.7387 k = 0.3333 0.5774 0.2352 ( 7662 PWs) bands (ev): -40.6173 -40.6173 -9.6293 -9.6293 -3.7269 -3.7268 -0.5859 -0.4161 -0.4123 -0.2169 1.0664 1.0711 1.0826 1.1710 1.9906 2.1081 2.4828 2.5490 2.6854 2.8711 3.5526 3.5620 6.6184 6.8785 7.0734 7.4148 11.4931 11.6551 11.7177 11.8222 k = 0.3333 0.5774 0.2470 ( 7674 PWs) bands (ev): -40.6173 -40.6173 -9.6217 -9.6217 -3.7774 -3.7772 -0.6125 -0.4417 -0.4374 -0.2414 1.0718 1.1667 1.1735 1.1771 2.0506 2.1545 2.4800 2.5585 2.7552 2.9474 3.5464 3.5596 6.5246 6.7784 6.9801 7.3160 11.5990 11.7367 11.8216 11.9051 k = 0.3333 0.5774 0.2587 ( 7671 PWs) bands (ev): -40.6173 -40.6173 -9.6146 -9.6146 -3.8236 -3.8235 -0.6365 -0.4649 -0.4602 -0.2636 1.0764 1.1757 1.2579 1.2673 2.1056 2.1944 2.4763 2.5685 2.8221 3.0209 3.5412 3.5590 6.4362 6.6835 6.8926 7.2229 11.6979 11.8009 11.8676 11.8875 k = 0.3333 0.5774 0.2705 ( 7653 PWs) bands (ev): -40.6173 -40.6173 -9.6080 -9.6080 -3.8655 -3.8654 -0.6581 -0.4858 -0.4807 -0.2837 1.0804 1.1775 1.3440 1.3521 2.1552 2.2280 2.4717 2.5784 2.8854 3.0908 3.5371 3.5602 6.3539 6.5946 6.8114 7.1364 11.7636 11.7881 11.8455 11.9265 k = 0.3333 0.5774 0.2822 ( 7659 PWs) bands (ev): -40.6173 -40.6173 -9.6019 -9.6019 -3.9029 -3.9027 -0.6772 -0.5042 -0.4989 -0.3014 1.0838 1.1790 1.4243 1.4309 2.1992 2.2555 2.4659 2.5875 2.9442 3.1562 3.5343 3.5633 6.2783 6.5126 6.7373 7.0571 11.7392 11.7433 11.9132 12.0006 k = 0.3333 0.5774 0.2940 ( 7665 PWs) bands (ev): -40.6173 -40.6173 -9.5965 -9.5965 -3.9355 -3.9354 -0.6938 -0.5203 -0.5147 -0.3169 1.0866 1.1803 1.4978 1.5026 2.2376 2.2774 2.4588 2.5951 2.9976 3.2160 3.5326 3.5680 6.2103 6.4384 6.6712 6.9860 11.6978 11.6996 11.9973 12.0767 k = 0.3333 0.5774 0.3058 ( 7659 PWs) bands (ev): -40.6173 -40.6173 -9.5918 -9.5918 -3.9634 -3.9633 -0.7078 -0.5339 -0.5281 -0.3300 1.0889 1.1814 1.5633 1.5663 2.2705 2.2946 2.4503 2.6009 3.0447 3.2693 3.5321 3.5739 6.1508 6.3731 6.6136 6.9240 11.6596 11.6608 12.0764 12.1508 k = 0.3333 0.5774 0.3175 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.5879 -9.5879 -3.9863 -3.9862 -0.7193 -0.5450 -0.5390 -0.3407 1.0907 1.1822 1.6198 1.6208 2.2983 2.3076 2.4406 2.6046 3.0846 3.3149 3.5323 3.5803 6.1006 6.3177 6.5653 6.8718 11.6272 11.6281 12.1467 12.2207 k = 0.3333 0.5774 0.3293 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.5847 -9.5847 -4.0043 -4.0042 -0.7283 -0.5537 -0.5476 -0.3491 1.0921 1.1828 1.6649 1.6659 2.3171 2.3215 2.4299 2.6065 3.1167 3.3516 3.5330 3.5865 6.0605 6.2733 6.5270 6.8302 11.6014 11.6021 12.2055 12.2839 k = 0.3333 0.5774 0.3410 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.5825 -9.5825 -4.0171 -4.0170 -0.7346 -0.5599 -0.5537 -0.3551 1.0931 1.1833 1.6975 1.7001 2.3236 2.3403 2.4189 2.6072 3.1401 3.3787 3.5339 3.5917 6.0313 6.2408 6.4991 6.8000 11.5827 11.5833 12.2501 12.3364 k = 0.3333 0.5774 0.3528 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.5811 -9.5811 -4.0249 -4.0248 -0.7385 -0.5637 -0.5573 -0.3587 1.0937 1.1836 1.7175 1.7213 2.3273 2.3542 2.4091 2.6073 3.1544 3.3953 3.5346 3.5951 6.0135 6.2210 6.4823 6.7817 11.5713 11.5719 12.2781 12.3725 k = 0.3333 0.5774 0.3646 ( 7656 PWs) bands (ev): -40.6173 -40.6173 -9.5807 -9.5807 -4.0275 -4.0274 -0.7398 -0.5649 -0.5586 -0.3599 1.0938 1.1837 1.7242 1.7284 2.3286 2.3600 2.4046 2.6072 3.1592 3.4009 3.5348 3.5963 6.0076 6.2143 6.4766 6.7755 11.5675 11.5681 12.2876 12.3856 Writing output data file LiAuC2.save init_run : 3.28s CPU 13.61s WALL ( 1 calls) electrons : 427.13s CPU 432.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.26s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 427.02s CPU 431.76s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.72s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.03s CPU 0.41s WALL ( 1 calls) newd : 0.28s CPU 0.45s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.13s WALL ( 366 calls) cegterg : 390.82s CPU 393.13s WALL ( 709 calls) Called by sum_band: Called by *egterg: h_psi : 261.86s CPU 268.04s WALL ( 11776 calls) s_psi : 12.07s CPU 12.44s WALL ( 11776 calls) g_psi : 0.84s CPU 0.86s WALL ( 10701 calls) cdiaghg : 70.61s CPU 68.08s WALL ( 11067 calls) cegterg:over : 32.56s CPU 30.24s WALL ( 10701 calls) cegterg:upda : 7.47s CPU 10.76s WALL ( 10701 calls) cegterg:last : 6.72s CPU 7.60s WALL ( 2188 calls) Called by h_psi: h_psi:vloc : 233.08s CPU 238.03s WALL ( 11776 calls) h_psi:vnl : 28.47s CPU 29.25s WALL ( 11776 calls) add_vuspsi : 7.03s CPU 10.48s WALL ( 11776 calls) General routines calbec : 21.42s CPU 18.70s WALL ( 11776 calls) fft : 0.18s CPU 1.36s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 223.31s CPU 226.18s WALL ( 848560 calls) interpolate : 0.11s CPU 0.12s WALL ( 4 calls) davcio : 0.03s CPU 1.77s WALL ( 732 calls) Parallel routines fft_scatter : 137.12s CPU 136.72s WALL ( 848583 calls) PWSCF : 8m 1.10s CPU 9m17.02s WALL This run was terminated on: 22: 1:46 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=