Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:32 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./YHSe.save/ file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 18 5 647 388 65 Max 26 19 6 652 397 70 Sum 931 673 199 23395 14095 2411 bravais-lattice index = 14 lattice parameter (alat) = 7.2439 a.u. unit-cell volume = 333.8523 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.243887 celldm(2)= 1.000000 celldm(3)= 1.014165 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 1.014165 ) 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 0.986033 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) Y 11.00 88.90590 Y( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 394 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0025381 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0025381 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0025381 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0025381 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0025381 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0025381 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0025381 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0025381 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0025381 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0025381 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0025381 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0025381 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0025381 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0025381 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0025381 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0025381 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0025381 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0025381 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0025381 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0025381 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0025381 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0025381 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0025381 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0025381 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0025381 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0025381 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0025381 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0025381 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0025381 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0025381 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0025381 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0025381 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0025381 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0025381 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0025381 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0025381 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0025381 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0025381 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0025381 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0025381 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0025381 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0025381 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0025381 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0025381 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0025381 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0025381 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0025381 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025381 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025381 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0025381 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0025381 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0025381 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0025381 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0025381 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0025381 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0025381 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0025381 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0025381 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0025381 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0025381 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0025381 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0025381 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0025381 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0025381 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0025381 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0025381 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0025381 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0025381 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0025381 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0025381 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0025381 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0025381 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0025381 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0025381 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0025381 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0025381 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025381 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025381 k( 80) = ( 0.3272727 0.5668530 -0.0000000), wk = 0.0025381 k( 81) = ( 0.3212121 0.5563557 -0.0000000), wk = 0.0025381 k( 82) = ( 0.3151515 0.5458584 -0.0000000), wk = 0.0025381 k( 83) = ( 0.3090909 0.5353612 -0.0000000), wk = 0.0025381 k( 84) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0025381 k( 85) = ( 0.2969697 0.5143666 -0.0000000), wk = 0.0025381 k( 86) = ( 0.2909091 0.5038693 -0.0000000), wk = 0.0025381 k( 87) = ( 0.2848485 0.4933720 -0.0000000), wk = 0.0025381 k( 88) = ( 0.2787879 0.4828748 -0.0000000), wk = 0.0025381 k( 89) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0025381 k( 90) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0025381 k( 91) = ( 0.2606061 0.4513829 -0.0000000), wk = 0.0025381 k( 92) = ( 0.2545455 0.4408857 -0.0000000), wk = 0.0025381 k( 93) = ( 0.2484849 0.4303884 -0.0000000), wk = 0.0025381 k( 94) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0025381 k( 95) = ( 0.2363636 0.4093938 -0.0000000), wk = 0.0025381 k( 96) = ( 0.2303030 0.3988965 -0.0000000), wk = 0.0025381 k( 97) = ( 0.2242424 0.3883993 -0.0000000), wk = 0.0025381 k( 98) = ( 0.2181818 0.3779020 -0.0000000), wk = 0.0025381 k( 99) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0025381 k( 100) = ( 0.2060606 0.3569074 -0.0000000), wk = 0.0025381 k( 101) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0025381 k( 102) = ( 0.1939394 0.3359129 -0.0000000), wk = 0.0025381 k( 103) = ( 0.1878788 0.3254156 -0.0000000), wk = 0.0025381 k( 104) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0025381 k( 105) = ( 0.1757576 0.3044211 -0.0000000), wk = 0.0025381 k( 106) = ( 0.1696970 0.2939238 -0.0000000), wk = 0.0025381 k( 107) = ( 0.1636364 0.2834265 -0.0000000), wk = 0.0025381 k( 108) = ( 0.1575758 0.2729292 -0.0000000), wk = 0.0025381 k( 109) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0025381 k( 110) = ( 0.1454545 0.2519347 -0.0000000), wk = 0.0025381 k( 111) = ( 0.1393939 0.2414374 -0.0000000), wk = 0.0025381 k( 112) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0025381 k( 113) = ( 0.1272727 0.2204428 -0.0000000), wk = 0.0025381 k( 114) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0025381 k( 115) = ( 0.1151515 0.1994483 -0.0000000), wk = 0.0025381 k( 116) = ( 0.1090909 0.1889510 -0.0000000), wk = 0.0025381 k( 117) = ( 0.1030303 0.1784537 -0.0000000), wk = 0.0025381 k( 118) = ( 0.0969697 0.1679564 -0.0000000), wk = 0.0025381 k( 119) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0025381 k( 120) = ( 0.0848485 0.1469619 -0.0000000), wk = 0.0025381 k( 121) = ( 0.0787879 0.1364646 -0.0000000), wk = 0.0025381 k( 122) = ( 0.0727273 0.1259673 -0.0000000), wk = 0.0025381 k( 123) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0025381 k( 124) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0025381 k( 125) = ( 0.0545455 0.0944755 -0.0000000), wk = 0.0025381 k( 126) = ( 0.0484849 0.0839782 -0.0000000), wk = 0.0025381 k( 127) = ( 0.0424242 0.0734809 -0.0000000), wk = 0.0025381 k( 128) = ( 0.0363636 0.0629837 -0.0000000), wk = 0.0025381 k( 129) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0025381 k( 130) = ( 0.0242424 0.0419891 -0.0000000), wk = 0.0025381 k( 131) = ( 0.0181818 0.0314918 -0.0000000), wk = 0.0025381 k( 132) = ( 0.0121212 0.0209946 -0.0000000), wk = 0.0025381 k( 133) = ( 0.0060606 0.0104973 -0.0000000), wk = 0.0025381 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 136) = ( 0.0000000 0.0000000 0.0120248), wk = 0.0025381 k( 137) = ( 0.0000000 0.0000000 0.0240496), wk = 0.0025381 k( 138) = ( 0.0000000 0.0000000 0.0360744), wk = 0.0025381 k( 139) = ( 0.0000000 0.0000000 0.0480991), wk = 0.0025381 k( 140) = ( 0.0000000 0.0000000 0.0601239), wk = 0.0025381 k( 141) = ( 0.0000000 0.0000000 0.0721487), wk = 0.0025381 k( 142) = ( 0.0000000 0.0000000 0.0841735), wk = 0.0025381 k( 143) = ( 0.0000000 0.0000000 0.0961983), wk = 0.0025381 k( 144) = ( 0.0000000 0.0000000 0.1082231), wk = 0.0025381 k( 145) = ( 0.0000000 0.0000000 0.1202479), wk = 0.0025381 k( 146) = ( 0.0000000 0.0000000 0.1322727), wk = 0.0025381 k( 147) = ( 0.0000000 0.0000000 0.1442974), wk = 0.0025381 k( 148) = ( 0.0000000 0.0000000 0.1563222), wk = 0.0025381 k( 149) = ( 0.0000000 0.0000000 0.1683470), wk = 0.0025381 k( 150) = ( 0.0000000 0.0000000 0.1803718), wk = 0.0025381 k( 151) = ( 0.0000000 0.0000000 0.1923966), wk = 0.0025381 k( 152) = ( 0.0000000 0.0000000 0.2044214), wk = 0.0025381 k( 153) = ( 0.0000000 0.0000000 0.2164462), wk = 0.0025381 k( 154) = ( 0.0000000 0.0000000 0.2284710), wk = 0.0025381 k( 155) = ( 0.0000000 0.0000000 0.2404957), wk = 0.0025381 k( 156) = ( 0.0000000 0.0000000 0.2525205), wk = 0.0025381 k( 157) = ( 0.0000000 0.0000000 0.2645453), wk = 0.0025381 k( 158) = ( 0.0000000 0.0000000 0.2765701), wk = 0.0025381 k( 159) = ( 0.0000000 0.0000000 0.2885949), wk = 0.0025381 k( 160) = ( 0.0000000 0.0000000 0.3006197), wk = 0.0025381 k( 161) = ( 0.0000000 0.0000000 0.3126445), wk = 0.0025381 k( 162) = ( 0.0000000 0.0000000 0.3246692), wk = 0.0025381 k( 163) = ( 0.0000000 0.0000000 0.3366940), wk = 0.0025381 k( 164) = ( 0.0000000 0.0000000 0.3487188), wk = 0.0025381 k( 165) = ( 0.0000000 0.0000000 0.3607436), wk = 0.0025381 k( 166) = ( 0.0000000 0.0000000 0.3727684), wk = 0.0025381 k( 167) = ( 0.0000000 0.0000000 0.3847932), wk = 0.0025381 k( 168) = ( 0.0000000 0.0000000 0.3968180), wk = 0.0025381 k( 169) = ( 0.0000000 0.0000000 0.4088428), wk = 0.0025381 k( 170) = ( 0.0000000 0.0000000 0.4208675), wk = 0.0025381 k( 171) = ( 0.0000000 0.0000000 0.4328923), wk = 0.0025381 k( 172) = ( 0.0000000 0.0000000 0.4449171), wk = 0.0025381 k( 173) = ( 0.0000000 0.0000000 0.4569419), wk = 0.0025381 k( 174) = ( 0.0000000 0.0000000 0.4689667), wk = 0.0025381 k( 175) = ( 0.0000000 0.0000000 0.4809915), wk = 0.0025381 k( 176) = ( 0.0000000 0.0000000 0.4930163), wk = 0.0025381 k( 177) = ( 0.0000000 0.0000000 0.4930163), wk = 0.0025381 k( 178) = ( 0.0104167 0.0060141 0.4930163), wk = 0.0025381 k( 179) = ( 0.0208333 0.0120281 0.4930163), wk = 0.0025381 k( 180) = ( 0.0312500 0.0180422 0.4930163), wk = 0.0025381 k( 181) = ( 0.0416667 0.0240563 0.4930163), wk = 0.0025381 k( 182) = ( 0.0520833 0.0300703 0.4930163), wk = 0.0025381 k( 183) = ( 0.0625000 0.0360844 0.4930163), wk = 0.0025381 k( 184) = ( 0.0729167 0.0420985 0.4930163), wk = 0.0025381 k( 185) = ( 0.0833333 0.0481125 0.4930163), wk = 0.0025381 k( 186) = ( 0.0937500 0.0541266 0.4930163), wk = 0.0025381 k( 187) = ( 0.1041667 0.0601407 0.4930163), wk = 0.0025381 k( 188) = ( 0.1145833 0.0661547 0.4930163), wk = 0.0025381 k( 189) = ( 0.1250000 0.0721688 0.4930163), wk = 0.0025381 k( 190) = ( 0.1354167 0.0781829 0.4930163), wk = 0.0025381 k( 191) = ( 0.1458333 0.0841969 0.4930163), wk = 0.0025381 k( 192) = ( 0.1562500 0.0902110 0.4930163), wk = 0.0025381 k( 193) = ( 0.1666667 0.0962250 0.4930163), wk = 0.0025381 k( 194) = ( 0.1770833 0.1022391 0.4930163), wk = 0.0025381 k( 195) = ( 0.1875000 0.1082532 0.4930163), wk = 0.0025381 k( 196) = ( 0.1979167 0.1142672 0.4930163), wk = 0.0025381 k( 197) = ( 0.2083333 0.1202813 0.4930163), wk = 0.0025381 k( 198) = ( 0.2187500 0.1262954 0.4930163), wk = 0.0025381 k( 199) = ( 0.2291667 0.1323094 0.4930163), wk = 0.0025381 k( 200) = ( 0.2395833 0.1383235 0.4930163), wk = 0.0025381 k( 201) = ( 0.2500000 0.1443376 0.4930163), wk = 0.0025381 k( 202) = ( 0.2604167 0.1503516 0.4930163), wk = 0.0025381 k( 203) = ( 0.2708333 0.1563657 0.4930163), wk = 0.0025381 k( 204) = ( 0.2812500 0.1623798 0.4930163), wk = 0.0025381 k( 205) = ( 0.2916667 0.1683938 0.4930163), wk = 0.0025381 k( 206) = ( 0.3020833 0.1744079 0.4930163), wk = 0.0025381 k( 207) = ( 0.3125000 0.1804220 0.4930163), wk = 0.0025381 k( 208) = ( 0.3229167 0.1864360 0.4930163), wk = 0.0025381 k( 209) = ( 0.3333333 0.1924501 0.4930163), wk = 0.0025381 k( 210) = ( 0.3437500 0.1984642 0.4930163), wk = 0.0025381 k( 211) = ( 0.3541667 0.2044782 0.4930163), wk = 0.0025381 k( 212) = ( 0.3645833 0.2104923 0.4930163), wk = 0.0025381 k( 213) = ( 0.3750000 0.2165064 0.4930163), wk = 0.0025381 k( 214) = ( 0.3854167 0.2225204 0.4930163), wk = 0.0025381 k( 215) = ( 0.3958333 0.2285345 0.4930163), wk = 0.0025381 k( 216) = ( 0.4062500 0.2345485 0.4930163), wk = 0.0025381 k( 217) = ( 0.4166667 0.2405626 0.4930163), wk = 0.0025381 k( 218) = ( 0.4270833 0.2465767 0.4930163), wk = 0.0025381 k( 219) = ( 0.4375000 0.2525907 0.4930163), wk = 0.0025381 k( 220) = ( 0.4479167 0.2586048 0.4930163), wk = 0.0025381 k( 221) = ( 0.4583333 0.2646189 0.4930163), wk = 0.0025381 k( 222) = ( 0.4687500 0.2706329 0.4930163), wk = 0.0025381 k( 223) = ( 0.4791667 0.2766470 0.4930163), wk = 0.0025381 k( 224) = ( 0.4895833 0.2826611 0.4930163), wk = 0.0025381 k( 225) = ( 0.5000000 0.2886751 0.4930163), wk = 0.0025381 k( 226) = ( 0.5000000 0.2886751 0.4930163), wk = 0.0025381 k( 227) = ( 0.4940476 0.2989850 0.4930163), wk = 0.0025381 k( 228) = ( 0.4880952 0.3092948 0.4930163), wk = 0.0025381 k( 229) = ( 0.4821429 0.3196046 0.4930163), wk = 0.0025381 k( 230) = ( 0.4761905 0.3299144 0.4930163), wk = 0.0025381 k( 231) = ( 0.4702381 0.3402243 0.4930163), wk = 0.0025381 k( 232) = ( 0.4642857 0.3505341 0.4930163), wk = 0.0025381 k( 233) = ( 0.4583333 0.3608439 0.4930163), wk = 0.0025381 k( 234) = ( 0.4523810 0.3711537 0.4930163), wk = 0.0025381 k( 235) = ( 0.4464286 0.3814636 0.4930163), wk = 0.0025381 k( 236) = ( 0.4404762 0.3917734 0.4930163), wk = 0.0025381 k( 237) = ( 0.4345238 0.4020832 0.4930163), wk = 0.0025381 k( 238) = ( 0.4285714 0.4123930 0.4930163), wk = 0.0025381 k( 239) = ( 0.4226190 0.4227029 0.4930163), wk = 0.0025381 k( 240) = ( 0.4166667 0.4330127 0.4930163), wk = 0.0025381 k( 241) = ( 0.4107143 0.4433225 0.4930163), wk = 0.0025381 k( 242) = ( 0.4047619 0.4536324 0.4930163), wk = 0.0025381 k( 243) = ( 0.3988095 0.4639422 0.4930163), wk = 0.0025381 k( 244) = ( 0.3928571 0.4742520 0.4930163), wk = 0.0025381 k( 245) = ( 0.3869048 0.4845618 0.4930163), wk = 0.0025381 k( 246) = ( 0.3809524 0.4948717 0.4930163), wk = 0.0025381 k( 247) = ( 0.3750000 0.5051815 0.4930163), wk = 0.0025381 k( 248) = ( 0.3690476 0.5154913 0.4930163), wk = 0.0025381 k( 249) = ( 0.3630952 0.5258011 0.4930163), wk = 0.0025381 k( 250) = ( 0.3571429 0.5361110 0.4930163), wk = 0.0025381 k( 251) = ( 0.3511905 0.5464208 0.4930163), wk = 0.0025381 k( 252) = ( 0.3452381 0.5567306 0.4930163), wk = 0.0025381 k( 253) = ( 0.3392857 0.5670404 0.4930163), wk = 0.0025381 k( 254) = ( 0.3333333 0.5773503 0.4930163), wk = 0.0025381 k( 255) = ( 0.3333333 0.5773503 0.4930163), wk = 0.0025381 k( 256) = ( 0.3272727 0.5668530 0.4930163), wk = 0.0025381 k( 257) = ( 0.3212121 0.5563557 0.4930163), wk = 0.0025381 k( 258) = ( 0.3151515 0.5458584 0.4930163), wk = 0.0025381 k( 259) = ( 0.3090909 0.5353612 0.4930163), wk = 0.0025381 k( 260) = ( 0.3030303 0.5248639 0.4930163), wk = 0.0025381 k( 261) = ( 0.2969697 0.5143666 0.4930163), wk = 0.0025381 k( 262) = ( 0.2909091 0.5038693 0.4930163), wk = 0.0025381 k( 263) = ( 0.2848485 0.4933720 0.4930163), wk = 0.0025381 k( 264) = ( 0.2787879 0.4828748 0.4930163), wk = 0.0025381 k( 265) = ( 0.2727273 0.4723775 0.4930163), wk = 0.0025381 k( 266) = ( 0.2666667 0.4618802 0.4930163), wk = 0.0025381 k( 267) = ( 0.2606061 0.4513829 0.4930163), wk = 0.0025381 k( 268) = ( 0.2545455 0.4408857 0.4930163), wk = 0.0025381 k( 269) = ( 0.2484849 0.4303884 0.4930163), wk = 0.0025381 k( 270) = ( 0.2424242 0.4198911 0.4930163), wk = 0.0025381 k( 271) = ( 0.2363636 0.4093938 0.4930163), wk = 0.0025381 k( 272) = ( 0.2303030 0.3988965 0.4930163), wk = 0.0025381 k( 273) = ( 0.2242424 0.3883993 0.4930163), wk = 0.0025381 k( 274) = ( 0.2181818 0.3779020 0.4930163), wk = 0.0025381 k( 275) = ( 0.2121212 0.3674047 0.4930163), wk = 0.0025381 k( 276) = ( 0.2060606 0.3569074 0.4930163), wk = 0.0025381 k( 277) = ( 0.2000000 0.3464102 0.4930163), wk = 0.0025381 k( 278) = ( 0.1939394 0.3359129 0.4930163), wk = 0.0025381 k( 279) = ( 0.1878788 0.3254156 0.4930163), wk = 0.0025381 k( 280) = ( 0.1818182 0.3149183 0.4930163), wk = 0.0025381 k( 281) = ( 0.1757576 0.3044211 0.4930163), wk = 0.0025381 k( 282) = ( 0.1696970 0.2939238 0.4930163), wk = 0.0025381 k( 283) = ( 0.1636364 0.2834265 0.4930163), wk = 0.0025381 k( 284) = ( 0.1575758 0.2729292 0.4930163), wk = 0.0025381 k( 285) = ( 0.1515151 0.2624319 0.4930163), wk = 0.0025381 k( 286) = ( 0.1454545 0.2519347 0.4930163), wk = 0.0025381 k( 287) = ( 0.1393939 0.2414374 0.4930163), wk = 0.0025381 k( 288) = ( 0.1333333 0.2309401 0.4930163), wk = 0.0025381 k( 289) = ( 0.1272727 0.2204428 0.4930163), wk = 0.0025381 k( 290) = ( 0.1212121 0.2099456 0.4930163), wk = 0.0025381 k( 291) = ( 0.1151515 0.1994483 0.4930163), wk = 0.0025381 k( 292) = ( 0.1090909 0.1889510 0.4930163), wk = 0.0025381 k( 293) = ( 0.1030303 0.1784537 0.4930163), wk = 0.0025381 k( 294) = ( 0.0969697 0.1679564 0.4930163), wk = 0.0025381 k( 295) = ( 0.0909091 0.1574592 0.4930163), wk = 0.0025381 k( 296) = ( 0.0848485 0.1469619 0.4930163), wk = 0.0025381 k( 297) = ( 0.0787879 0.1364646 0.4930163), wk = 0.0025381 k( 298) = ( 0.0727273 0.1259673 0.4930163), wk = 0.0025381 k( 299) = ( 0.0666667 0.1154701 0.4930163), wk = 0.0025381 k( 300) = ( 0.0606061 0.1049728 0.4930163), wk = 0.0025381 k( 301) = ( 0.0545455 0.0944755 0.4930163), wk = 0.0025381 k( 302) = ( 0.0484849 0.0839782 0.4930163), wk = 0.0025381 k( 303) = ( 0.0424242 0.0734809 0.4930163), wk = 0.0025381 k( 304) = ( 0.0363636 0.0629837 0.4930163), wk = 0.0025381 k( 305) = ( 0.0303030 0.0524864 0.4930163), wk = 0.0025381 k( 306) = ( 0.0242424 0.0419891 0.4930163), wk = 0.0025381 k( 307) = ( 0.0181818 0.0314918 0.4930163), wk = 0.0025381 k( 308) = ( 0.0121212 0.0209946 0.4930163), wk = 0.0025381 k( 309) = ( 0.0060606 0.0104973 0.4930163), wk = 0.0025381 k( 310) = ( 0.0000000 0.0000000 0.4930163), wk = 0.0025381 k( 311) = ( 0.5000000 0.2886751 0.4930163), wk = 0.0025381 k( 312) = ( 0.5000000 0.2886751 0.4809915), wk = 0.0025381 k( 313) = ( 0.5000000 0.2886751 0.4689667), wk = 0.0025381 k( 314) = ( 0.5000000 0.2886751 0.4569419), wk = 0.0025381 k( 315) = ( 0.5000000 0.2886751 0.4449171), wk = 0.0025381 k( 316) = ( 0.5000000 0.2886751 0.4328923), wk = 0.0025381 k( 317) = ( 0.5000000 0.2886751 0.4208675), wk = 0.0025381 k( 318) = ( 0.5000000 0.2886751 0.4088428), wk = 0.0025381 k( 319) = ( 0.5000000 0.2886751 0.3968180), wk = 0.0025381 k( 320) = ( 0.5000000 0.2886751 0.3847932), wk = 0.0025381 k( 321) = ( 0.5000000 0.2886751 0.3727684), wk = 0.0025381 k( 322) = ( 0.5000000 0.2886751 0.3607436), wk = 0.0025381 k( 323) = ( 0.5000000 0.2886751 0.3487188), wk = 0.0025381 k( 324) = ( 0.5000000 0.2886751 0.3366940), wk = 0.0025381 k( 325) = ( 0.5000000 0.2886751 0.3246692), wk = 0.0025381 k( 326) = ( 0.5000000 0.2886751 0.3126445), wk = 0.0025381 k( 327) = ( 0.5000000 0.2886751 0.3006197), wk = 0.0025381 k( 328) = ( 0.5000000 0.2886751 0.2885949), wk = 0.0025381 k( 329) = ( 0.5000000 0.2886751 0.2765701), wk = 0.0025381 k( 330) = ( 0.5000000 0.2886751 0.2645453), wk = 0.0025381 k( 331) = ( 0.5000000 0.2886751 0.2525205), wk = 0.0025381 k( 332) = ( 0.5000000 0.2886751 0.2404957), wk = 0.0025381 k( 333) = ( 0.5000000 0.2886751 0.2284710), wk = 0.0025381 k( 334) = ( 0.5000000 0.2886751 0.2164462), wk = 0.0025381 k( 335) = ( 0.5000000 0.2886751 0.2044214), wk = 0.0025381 k( 336) = ( 0.5000000 0.2886751 0.1923966), wk = 0.0025381 k( 337) = ( 0.5000000 0.2886751 0.1803718), wk = 0.0025381 k( 338) = ( 0.5000000 0.2886751 0.1683470), wk = 0.0025381 k( 339) = ( 0.5000000 0.2886751 0.1563222), wk = 0.0025381 k( 340) = ( 0.5000000 0.2886751 0.1442974), wk = 0.0025381 k( 341) = ( 0.5000000 0.2886751 0.1322727), wk = 0.0025381 k( 342) = ( 0.5000000 0.2886751 0.1202479), wk = 0.0025381 k( 343) = ( 0.5000000 0.2886751 0.1082231), wk = 0.0025381 k( 344) = ( 0.5000000 0.2886751 0.0961983), wk = 0.0025381 k( 345) = ( 0.5000000 0.2886751 0.0841735), wk = 0.0025381 k( 346) = ( 0.5000000 0.2886751 0.0721487), wk = 0.0025381 k( 347) = ( 0.5000000 0.2886751 0.0601239), wk = 0.0025381 k( 348) = ( 0.5000000 0.2886751 0.0480991), wk = 0.0025381 k( 349) = ( 0.5000000 0.2886751 0.0360744), wk = 0.0025381 k( 350) = ( 0.5000000 0.2886751 0.0240496), wk = 0.0025381 k( 351) = ( 0.5000000 0.2886751 0.0120248), wk = 0.0025381 k( 352) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025381 k( 353) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025381 k( 354) = ( 0.3333333 0.5773503 0.0120248), wk = 0.0025381 k( 355) = ( 0.3333333 0.5773503 0.0240496), wk = 0.0025381 k( 356) = ( 0.3333333 0.5773503 0.0360744), wk = 0.0025381 k( 357) = ( 0.3333333 0.5773503 0.0480991), wk = 0.0025381 k( 358) = ( 0.3333333 0.5773503 0.0601239), wk = 0.0025381 k( 359) = ( 0.3333333 0.5773503 0.0721487), wk = 0.0025381 k( 360) = ( 0.3333333 0.5773503 0.0841735), wk = 0.0025381 k( 361) = ( 0.3333333 0.5773503 0.0961983), wk = 0.0025381 k( 362) = ( 0.3333333 0.5773503 0.1082231), wk = 0.0025381 k( 363) = ( 0.3333333 0.5773503 0.1202479), wk = 0.0025381 k( 364) = ( 0.3333333 0.5773503 0.1322727), wk = 0.0025381 k( 365) = ( 0.3333333 0.5773503 0.1442974), wk = 0.0025381 k( 366) = ( 0.3333333 0.5773503 0.1563222), wk = 0.0025381 k( 367) = ( 0.3333333 0.5773503 0.1683470), wk = 0.0025381 k( 368) = ( 0.3333333 0.5773503 0.1803718), wk = 0.0025381 k( 369) = ( 0.3333333 0.5773503 0.1923966), wk = 0.0025381 k( 370) = ( 0.3333333 0.5773503 0.2044214), wk = 0.0025381 k( 371) = ( 0.3333333 0.5773503 0.2164462), wk = 0.0025381 k( 372) = ( 0.3333333 0.5773503 0.2284710), wk = 0.0025381 k( 373) = ( 0.3333333 0.5773503 0.2404957), wk = 0.0025381 k( 374) = ( 0.3333333 0.5773503 0.2525205), wk = 0.0025381 k( 375) = ( 0.3333333 0.5773503 0.2645453), wk = 0.0025381 k( 376) = ( 0.3333333 0.5773503 0.2765701), wk = 0.0025381 k( 377) = ( 0.3333333 0.5773503 0.2885949), wk = 0.0025381 k( 378) = ( 0.3333333 0.5773503 0.3006197), wk = 0.0025381 k( 379) = ( 0.3333333 0.5773503 0.3126445), wk = 0.0025381 k( 380) = ( 0.3333333 0.5773503 0.3246692), wk = 0.0025381 k( 381) = ( 0.3333333 0.5773503 0.3366940), wk = 0.0025381 k( 382) = ( 0.3333333 0.5773503 0.3487188), wk = 0.0025381 k( 383) = ( 0.3333333 0.5773503 0.3607436), wk = 0.0025381 k( 384) = ( 0.3333333 0.5773503 0.3727684), wk = 0.0025381 k( 385) = ( 0.3333333 0.5773503 0.3847932), wk = 0.0025381 k( 386) = ( 0.3333333 0.5773503 0.3968180), wk = 0.0025381 k( 387) = ( 0.3333333 0.5773503 0.4088428), wk = 0.0025381 k( 388) = ( 0.3333333 0.5773503 0.4208675), wk = 0.0025381 k( 389) = ( 0.3333333 0.5773503 0.4328923), wk = 0.0025381 k( 390) = ( 0.3333333 0.5773503 0.4449171), wk = 0.0025381 k( 391) = ( 0.3333333 0.5773503 0.4569419), wk = 0.0025381 k( 392) = ( 0.3333333 0.5773503 0.4689667), wk = 0.0025381 k( 393) = ( 0.3333333 0.5773503 0.4809915), wk = 0.0025381 k( 394) = ( 0.3333333 0.5773503 0.4930163), wk = 0.0025381 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 2) = ( 0.0104167 -0.0000000 0.0000000), wk = 0.0025381 k( 3) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0025381 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0025381 k( 5) = ( 0.0416667 -0.0000000 0.0000000), wk = 0.0025381 k( 6) = ( 0.0520833 0.0000000 0.0000000), wk = 0.0025381 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0025381 k( 8) = ( 0.0729167 0.0000000 0.0000000), wk = 0.0025381 k( 9) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0025381 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0025381 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0025381 k( 12) = ( 0.1145833 -0.0000000 0.0000000), wk = 0.0025381 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0025381 k( 14) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0025381 k( 15) = ( 0.1458333 -0.0000000 0.0000000), wk = 0.0025381 k( 16) = ( 0.1562500 -0.0000000 0.0000000), wk = 0.0025381 k( 17) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0025381 k( 18) = ( 0.1770833 -0.0000000 0.0000000), wk = 0.0025381 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0025381 k( 20) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0025381 k( 21) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0025381 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0025381 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0025381 k( 24) = ( 0.2395833 -0.0000000 0.0000000), wk = 0.0025381 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0025381 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0025381 k( 27) = ( 0.2708333 0.0000000 0.0000000), wk = 0.0025381 k( 28) = ( 0.2812500 0.0000000 0.0000000), wk = 0.0025381 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0025381 k( 30) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0025381 k( 31) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0025381 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0025381 k( 33) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0025381 k( 34) = ( 0.3437500 -0.0000000 0.0000000), wk = 0.0025381 k( 35) = ( 0.3541667 -0.0000000 0.0000000), wk = 0.0025381 k( 36) = ( 0.3645833 -0.0000000 0.0000000), wk = 0.0025381 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0025381 k( 38) = ( 0.3854167 0.0000000 0.0000000), wk = 0.0025381 k( 39) = ( 0.3958333 0.0000000 -0.0000000), wk = 0.0025381 k( 40) = ( 0.4062500 0.0000000 0.0000000), wk = 0.0025381 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0025381 k( 42) = ( 0.4270833 -0.0000000 0.0000000), wk = 0.0025381 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0025381 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0025381 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0025381 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0025381 k( 47) = ( 0.4791667 -0.0000000 0.0000000), wk = 0.0025381 k( 48) = ( 0.4895833 -0.0000000 0.0000000), wk = 0.0025381 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025381 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025381 k( 51) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0025381 k( 52) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0025381 k( 53) = ( 0.4821429 0.0357143 0.0000000), wk = 0.0025381 k( 54) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0025381 k( 55) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0025381 k( 56) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0025381 k( 57) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0025381 k( 58) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0025381 k( 59) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0025381 k( 60) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0025381 k( 61) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0025381 k( 62) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0025381 k( 63) = ( 0.4226190 0.1547619 0.0000000), wk = 0.0025381 k( 64) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0025381 k( 65) = ( 0.4107143 0.1785714 0.0000000), wk = 0.0025381 k( 66) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0025381 k( 67) = ( 0.3988095 0.2023810 0.0000000), wk = 0.0025381 k( 68) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0025381 k( 69) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0025381 k( 70) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0025381 k( 71) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0025381 k( 72) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0025381 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0025381 k( 74) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0025381 k( 75) = ( 0.3511905 0.2976190 -0.0000000), wk = 0.0025381 k( 76) = ( 0.3452381 0.3095238 -0.0000000), wk = 0.0025381 k( 77) = ( 0.3392857 0.3214286 0.0000000), wk = 0.0025381 k( 78) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025381 k( 79) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025381 k( 80) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0025381 k( 81) = ( 0.3212121 0.3212121 0.0000000), wk = 0.0025381 k( 82) = ( 0.3151515 0.3151515 -0.0000000), wk = 0.0025381 k( 83) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0025381 k( 84) = ( 0.3030303 0.3030303 -0.0000000), wk = 0.0025381 k( 85) = ( 0.2969697 0.2969697 0.0000000), wk = 0.0025381 k( 86) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0025381 k( 87) = ( 0.2848485 0.2848485 0.0000000), wk = 0.0025381 k( 88) = ( 0.2787879 0.2787879 0.0000000), wk = 0.0025381 k( 89) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0025381 k( 90) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0025381 k( 91) = ( 0.2606061 0.2606061 0.0000000), wk = 0.0025381 k( 92) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0025381 k( 93) = ( 0.2484849 0.2484849 0.0000000), wk = 0.0025381 k( 94) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0025381 k( 95) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0025381 k( 96) = ( 0.2303030 0.2303030 0.0000000), wk = 0.0025381 k( 97) = ( 0.2242424 0.2242424 0.0000000), wk = 0.0025381 k( 98) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0025381 k( 99) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0025381 k( 100) = ( 0.2060606 0.2060606 0.0000000), wk = 0.0025381 k( 101) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0025381 k( 102) = ( 0.1939394 0.1939394 0.0000000), wk = 0.0025381 k( 103) = ( 0.1878788 0.1878788 0.0000000), wk = 0.0025381 k( 104) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0025381 k( 105) = ( 0.1757576 0.1757576 0.0000000), wk = 0.0025381 k( 106) = ( 0.1696970 0.1696970 0.0000000), wk = 0.0025381 k( 107) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0025381 k( 108) = ( 0.1575758 0.1575758 -0.0000000), wk = 0.0025381 k( 109) = ( 0.1515151 0.1515151 -0.0000000), wk = 0.0025381 k( 110) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0025381 k( 111) = ( 0.1393939 0.1393939 0.0000000), wk = 0.0025381 k( 112) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0025381 k( 113) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0025381 k( 114) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0025381 k( 115) = ( 0.1151515 0.1151515 -0.0000000), wk = 0.0025381 k( 116) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0025381 k( 117) = ( 0.1030303 0.1030303 0.0000000), wk = 0.0025381 k( 118) = ( 0.0969697 0.0969697 0.0000000), wk = 0.0025381 k( 119) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0025381 k( 120) = ( 0.0848485 0.0848485 0.0000000), wk = 0.0025381 k( 121) = ( 0.0787879 0.0787879 -0.0000000), wk = 0.0025381 k( 122) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0025381 k( 123) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0025381 k( 124) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0025381 k( 125) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0025381 k( 126) = ( 0.0484849 0.0484849 0.0000000), wk = 0.0025381 k( 127) = ( 0.0424242 0.0424242 0.0000000), wk = 0.0025381 k( 128) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0025381 k( 129) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0025381 k( 130) = ( 0.0242424 0.0242424 0.0000000), wk = 0.0025381 k( 131) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0025381 k( 132) = ( 0.0121212 0.0121212 0.0000000), wk = 0.0025381 k( 133) = ( 0.0060606 0.0060606 0.0000000), wk = 0.0025381 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 136) = ( 0.0000000 0.0000000 0.0121951), wk = 0.0025381 k( 137) = ( 0.0000000 0.0000000 0.0243902), wk = 0.0025381 k( 138) = ( 0.0000000 0.0000000 0.0365854), wk = 0.0025381 k( 139) = ( 0.0000000 0.0000000 0.0487805), wk = 0.0025381 k( 140) = ( 0.0000000 0.0000000 0.0609756), wk = 0.0025381 k( 141) = ( 0.0000000 0.0000000 0.0731707), wk = 0.0025381 k( 142) = ( 0.0000000 0.0000000 0.0853658), wk = 0.0025381 k( 143) = ( 0.0000000 0.0000000 0.0975610), wk = 0.0025381 k( 144) = ( 0.0000000 0.0000000 0.1097561), wk = 0.0025381 k( 145) = ( 0.0000000 0.0000000 0.1219512), wk = 0.0025381 k( 146) = ( 0.0000000 0.0000000 0.1341463), wk = 0.0025381 k( 147) = ( 0.0000000 0.0000000 0.1463415), wk = 0.0025381 k( 148) = ( 0.0000000 0.0000000 0.1585366), wk = 0.0025381 k( 149) = ( 0.0000000 0.0000000 0.1707317), wk = 0.0025381 k( 150) = ( 0.0000000 0.0000000 0.1829268), wk = 0.0025381 k( 151) = ( 0.0000000 0.0000000 0.1951219), wk = 0.0025381 k( 152) = ( 0.0000000 0.0000000 0.2073171), wk = 0.0025381 k( 153) = ( 0.0000000 0.0000000 0.2195122), wk = 0.0025381 k( 154) = ( 0.0000000 0.0000000 0.2317073), wk = 0.0025381 k( 155) = ( 0.0000000 0.0000000 0.2439024), wk = 0.0025381 k( 156) = ( 0.0000000 0.0000000 0.2560976), wk = 0.0025381 k( 157) = ( 0.0000000 0.0000000 0.2682927), wk = 0.0025381 k( 158) = ( 0.0000000 0.0000000 0.2804878), wk = 0.0025381 k( 159) = ( 0.0000000 0.0000000 0.2926829), wk = 0.0025381 k( 160) = ( 0.0000000 0.0000000 0.3048780), wk = 0.0025381 k( 161) = ( 0.0000000 0.0000000 0.3170732), wk = 0.0025381 k( 162) = ( 0.0000000 0.0000000 0.3292683), wk = 0.0025381 k( 163) = ( 0.0000000 0.0000000 0.3414634), wk = 0.0025381 k( 164) = ( 0.0000000 0.0000000 0.3536585), wk = 0.0025381 k( 165) = ( 0.0000000 0.0000000 0.3658537), wk = 0.0025381 k( 166) = ( 0.0000000 0.0000000 0.3780488), wk = 0.0025381 k( 167) = ( 0.0000000 0.0000000 0.3902439), wk = 0.0025381 k( 168) = ( 0.0000000 0.0000000 0.4024390), wk = 0.0025381 k( 169) = ( 0.0000000 0.0000000 0.4146341), wk = 0.0025381 k( 170) = ( 0.0000000 0.0000000 0.4268293), wk = 0.0025381 k( 171) = ( 0.0000000 0.0000000 0.4390244), wk = 0.0025381 k( 172) = ( 0.0000000 0.0000000 0.4512195), wk = 0.0025381 k( 173) = ( 0.0000000 0.0000000 0.4634146), wk = 0.0025381 k( 174) = ( 0.0000000 0.0000000 0.4756098), wk = 0.0025381 k( 175) = ( 0.0000000 0.0000000 0.4878049), wk = 0.0025381 k( 176) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025381 k( 177) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025381 k( 178) = ( 0.0104167 -0.0000000 0.5000000), wk = 0.0025381 k( 179) = ( 0.0208333 -0.0000000 0.5000000), wk = 0.0025381 k( 180) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0025381 k( 181) = ( 0.0416667 -0.0000000 0.5000000), wk = 0.0025381 k( 182) = ( 0.0520833 0.0000000 0.5000000), wk = 0.0025381 k( 183) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0025381 k( 184) = ( 0.0729167 0.0000000 0.5000000), wk = 0.0025381 k( 185) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0025381 k( 186) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0025381 k( 187) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0025381 k( 188) = ( 0.1145833 -0.0000000 0.5000000), wk = 0.0025381 k( 189) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0025381 k( 190) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0025381 k( 191) = ( 0.1458333 -0.0000000 0.5000000), wk = 0.0025381 k( 192) = ( 0.1562500 -0.0000000 0.5000000), wk = 0.0025381 k( 193) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0025381 k( 194) = ( 0.1770833 -0.0000000 0.5000000), wk = 0.0025381 k( 195) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0025381 k( 196) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0025381 k( 197) = ( 0.2083333 0.0000000 0.5000000), wk = 0.0025381 k( 198) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0025381 k( 199) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0025381 k( 200) = ( 0.2395833 -0.0000000 0.5000000), wk = 0.0025381 k( 201) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0025381 k( 202) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0025381 k( 203) = ( 0.2708333 0.0000000 0.5000000), wk = 0.0025381 k( 204) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0025381 k( 205) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0025381 k( 206) = ( 0.3020833 0.0000000 0.5000000), wk = 0.0025381 k( 207) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0025381 k( 208) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0025381 k( 209) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0025381 k( 210) = ( 0.3437500 -0.0000000 0.5000000), wk = 0.0025381 k( 211) = ( 0.3541667 -0.0000000 0.5000000), wk = 0.0025381 k( 212) = ( 0.3645833 -0.0000000 0.5000000), wk = 0.0025381 k( 213) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0025381 k( 214) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0025381 k( 215) = ( 0.3958333 0.0000000 0.5000000), wk = 0.0025381 k( 216) = ( 0.4062500 0.0000000 0.5000000), wk = 0.0025381 k( 217) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0025381 k( 218) = ( 0.4270833 -0.0000000 0.5000000), wk = 0.0025381 k( 219) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0025381 k( 220) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0025381 k( 221) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0025381 k( 222) = ( 0.4687500 -0.0000000 0.5000000), wk = 0.0025381 k( 223) = ( 0.4791667 -0.0000000 0.5000000), wk = 0.0025381 k( 224) = ( 0.4895833 -0.0000000 0.5000000), wk = 0.0025381 k( 225) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025381 k( 226) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025381 k( 227) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0025381 k( 228) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0025381 k( 229) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0025381 k( 230) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0025381 k( 231) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0025381 k( 232) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0025381 k( 233) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0025381 k( 234) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0025381 k( 235) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0025381 k( 236) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0025381 k( 237) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0025381 k( 238) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0025381 k( 239) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0025381 k( 240) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0025381 k( 241) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0025381 k( 242) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0025381 k( 243) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0025381 k( 244) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0025381 k( 245) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0025381 k( 246) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0025381 k( 247) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0025381 k( 248) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0025381 k( 249) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0025381 k( 250) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0025381 k( 251) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0025381 k( 252) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0025381 k( 253) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0025381 k( 254) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025381 k( 255) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025381 k( 256) = ( 0.3272727 0.3272727 0.5000000), wk = 0.0025381 k( 257) = ( 0.3212121 0.3212121 0.5000000), wk = 0.0025381 k( 258) = ( 0.3151515 0.3151515 0.5000000), wk = 0.0025381 k( 259) = ( 0.3090909 0.3090909 0.5000000), wk = 0.0025381 k( 260) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0025381 k( 261) = ( 0.2969697 0.2969697 0.5000000), wk = 0.0025381 k( 262) = ( 0.2909091 0.2909091 0.5000000), wk = 0.0025381 k( 263) = ( 0.2848485 0.2848485 0.5000000), wk = 0.0025381 k( 264) = ( 0.2787879 0.2787879 0.5000000), wk = 0.0025381 k( 265) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0025381 k( 266) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0025381 k( 267) = ( 0.2606061 0.2606061 0.5000000), wk = 0.0025381 k( 268) = ( 0.2545455 0.2545455 0.5000000), wk = 0.0025381 k( 269) = ( 0.2484849 0.2484849 0.5000000), wk = 0.0025381 k( 270) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0025381 k( 271) = ( 0.2363636 0.2363636 0.5000000), wk = 0.0025381 k( 272) = ( 0.2303030 0.2303030 0.5000000), wk = 0.0025381 k( 273) = ( 0.2242424 0.2242424 0.5000000), wk = 0.0025381 k( 274) = ( 0.2181818 0.2181818 0.5000000), wk = 0.0025381 k( 275) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0025381 k( 276) = ( 0.2060606 0.2060606 0.5000000), wk = 0.0025381 k( 277) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0025381 k( 278) = ( 0.1939394 0.1939394 0.5000000), wk = 0.0025381 k( 279) = ( 0.1878788 0.1878788 0.5000000), wk = 0.0025381 k( 280) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0025381 k( 281) = ( 0.1757576 0.1757576 0.5000000), wk = 0.0025381 k( 282) = ( 0.1696970 0.1696970 0.5000000), wk = 0.0025381 k( 283) = ( 0.1636364 0.1636364 0.5000000), wk = 0.0025381 k( 284) = ( 0.1575758 0.1575758 0.5000000), wk = 0.0025381 k( 285) = ( 0.1515151 0.1515151 0.5000000), wk = 0.0025381 k( 286) = ( 0.1454545 0.1454545 0.5000000), wk = 0.0025381 k( 287) = ( 0.1393939 0.1393939 0.5000000), wk = 0.0025381 k( 288) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0025381 k( 289) = ( 0.1272727 0.1272727 0.5000000), wk = 0.0025381 k( 290) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0025381 k( 291) = ( 0.1151515 0.1151515 0.5000000), wk = 0.0025381 k( 292) = ( 0.1090909 0.1090909 0.5000000), wk = 0.0025381 k( 293) = ( 0.1030303 0.1030303 0.5000000), wk = 0.0025381 k( 294) = ( 0.0969697 0.0969697 0.5000000), wk = 0.0025381 k( 295) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0025381 k( 296) = ( 0.0848485 0.0848485 0.5000000), wk = 0.0025381 k( 297) = ( 0.0787879 0.0787879 0.5000000), wk = 0.0025381 k( 298) = ( 0.0727273 0.0727273 0.5000000), wk = 0.0025381 k( 299) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0025381 k( 300) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0025381 k( 301) = ( 0.0545455 0.0545455 0.5000000), wk = 0.0025381 k( 302) = ( 0.0484849 0.0484849 0.5000000), wk = 0.0025381 k( 303) = ( 0.0424242 0.0424242 0.5000000), wk = 0.0025381 k( 304) = ( 0.0363636 0.0363636 0.5000000), wk = 0.0025381 k( 305) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0025381 k( 306) = ( 0.0242424 0.0242424 0.5000000), wk = 0.0025381 k( 307) = ( 0.0181818 0.0181818 0.5000000), wk = 0.0025381 k( 308) = ( 0.0121212 0.0121212 0.5000000), wk = 0.0025381 k( 309) = ( 0.0060606 0.0060606 0.5000000), wk = 0.0025381 k( 310) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025381 k( 311) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025381 k( 312) = ( 0.5000000 0.0000000 0.4878049), wk = 0.0025381 k( 313) = ( 0.5000000 0.0000000 0.4756098), wk = 0.0025381 k( 314) = ( 0.5000000 0.0000000 0.4634146), wk = 0.0025381 k( 315) = ( 0.5000000 0.0000000 0.4512195), wk = 0.0025381 k( 316) = ( 0.5000000 0.0000000 0.4390244), wk = 0.0025381 k( 317) = ( 0.5000000 0.0000000 0.4268293), wk = 0.0025381 k( 318) = ( 0.5000000 0.0000000 0.4146341), wk = 0.0025381 k( 319) = ( 0.5000000 0.0000000 0.4024390), wk = 0.0025381 k( 320) = ( 0.5000000 0.0000000 0.3902439), wk = 0.0025381 k( 321) = ( 0.5000000 0.0000000 0.3780488), wk = 0.0025381 k( 322) = ( 0.5000000 0.0000000 0.3658537), wk = 0.0025381 k( 323) = ( 0.5000000 0.0000000 0.3536585), wk = 0.0025381 k( 324) = ( 0.5000000 0.0000000 0.3414634), wk = 0.0025381 k( 325) = ( 0.5000000 0.0000000 0.3292683), wk = 0.0025381 k( 326) = ( 0.5000000 0.0000000 0.3170732), wk = 0.0025381 k( 327) = ( 0.5000000 0.0000000 0.3048780), wk = 0.0025381 k( 328) = ( 0.5000000 0.0000000 0.2926829), wk = 0.0025381 k( 329) = ( 0.5000000 0.0000000 0.2804878), wk = 0.0025381 k( 330) = ( 0.5000000 0.0000000 0.2682927), wk = 0.0025381 k( 331) = ( 0.5000000 0.0000000 0.2560976), wk = 0.0025381 k( 332) = ( 0.5000000 0.0000000 0.2439024), wk = 0.0025381 k( 333) = ( 0.5000000 0.0000000 0.2317073), wk = 0.0025381 k( 334) = ( 0.5000000 0.0000000 0.2195122), wk = 0.0025381 k( 335) = ( 0.5000000 0.0000000 0.2073171), wk = 0.0025381 k( 336) = ( 0.5000000 0.0000000 0.1951219), wk = 0.0025381 k( 337) = ( 0.5000000 0.0000000 0.1829268), wk = 0.0025381 k( 338) = ( 0.5000000 0.0000000 0.1707317), wk = 0.0025381 k( 339) = ( 0.5000000 0.0000000 0.1585366), wk = 0.0025381 k( 340) = ( 0.5000000 0.0000000 0.1463415), wk = 0.0025381 k( 341) = ( 0.5000000 0.0000000 0.1341463), wk = 0.0025381 k( 342) = ( 0.5000000 0.0000000 0.1219512), wk = 0.0025381 k( 343) = ( 0.5000000 0.0000000 0.1097561), wk = 0.0025381 k( 344) = ( 0.5000000 0.0000000 0.0975610), wk = 0.0025381 k( 345) = ( 0.5000000 0.0000000 0.0853658), wk = 0.0025381 k( 346) = ( 0.5000000 0.0000000 0.0731707), wk = 0.0025381 k( 347) = ( 0.5000000 0.0000000 0.0609756), wk = 0.0025381 k( 348) = ( 0.5000000 0.0000000 0.0487805), wk = 0.0025381 k( 349) = ( 0.5000000 0.0000000 0.0365854), wk = 0.0025381 k( 350) = ( 0.5000000 0.0000000 0.0243902), wk = 0.0025381 k( 351) = ( 0.5000000 0.0000000 0.0121951), wk = 0.0025381 k( 352) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025381 k( 353) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025381 k( 354) = ( 0.3333333 0.3333333 0.0121951), wk = 0.0025381 k( 355) = ( 0.3333333 0.3333333 0.0243902), wk = 0.0025381 k( 356) = ( 0.3333333 0.3333333 0.0365854), wk = 0.0025381 k( 357) = ( 0.3333333 0.3333333 0.0487805), wk = 0.0025381 k( 358) = ( 0.3333333 0.3333333 0.0609756), wk = 0.0025381 k( 359) = ( 0.3333333 0.3333333 0.0731707), wk = 0.0025381 k( 360) = ( 0.3333333 0.3333333 0.0853658), wk = 0.0025381 k( 361) = ( 0.3333333 0.3333333 0.0975610), wk = 0.0025381 k( 362) = ( 0.3333333 0.3333333 0.1097561), wk = 0.0025381 k( 363) = ( 0.3333333 0.3333333 0.1219512), wk = 0.0025381 k( 364) = ( 0.3333333 0.3333333 0.1341463), wk = 0.0025381 k( 365) = ( 0.3333333 0.3333333 0.1463415), wk = 0.0025381 k( 366) = ( 0.3333333 0.3333333 0.1585366), wk = 0.0025381 k( 367) = ( 0.3333333 0.3333333 0.1707317), wk = 0.0025381 k( 368) = ( 0.3333333 0.3333333 0.1829268), wk = 0.0025381 k( 369) = ( 0.3333333 0.3333333 0.1951219), wk = 0.0025381 k( 370) = ( 0.3333333 0.3333333 0.2073171), wk = 0.0025381 k( 371) = ( 0.3333333 0.3333333 0.2195122), wk = 0.0025381 k( 372) = ( 0.3333333 0.3333333 0.2317073), wk = 0.0025381 k( 373) = ( 0.3333333 0.3333333 0.2439024), wk = 0.0025381 k( 374) = ( 0.3333333 0.3333333 0.2560976), wk = 0.0025381 k( 375) = ( 0.3333333 0.3333333 0.2682927), wk = 0.0025381 k( 376) = ( 0.3333333 0.3333333 0.2804878), wk = 0.0025381 k( 377) = ( 0.3333333 0.3333333 0.2926829), wk = 0.0025381 k( 378) = ( 0.3333333 0.3333333 0.3048781), wk = 0.0025381 k( 379) = ( 0.3333333 0.3333333 0.3170732), wk = 0.0025381 k( 380) = ( 0.3333333 0.3333333 0.3292683), wk = 0.0025381 k( 381) = ( 0.3333333 0.3333333 0.3414634), wk = 0.0025381 k( 382) = ( 0.3333333 0.3333333 0.3536585), wk = 0.0025381 k( 383) = ( 0.3333333 0.3333333 0.3658537), wk = 0.0025381 k( 384) = ( 0.3333333 0.3333333 0.3780488), wk = 0.0025381 k( 385) = ( 0.3333333 0.3333333 0.3902439), wk = 0.0025381 k( 386) = ( 0.3333333 0.3333333 0.4024390), wk = 0.0025381 k( 387) = ( 0.3333333 0.3333333 0.4146341), wk = 0.0025381 k( 388) = ( 0.3333333 0.3333333 0.4268293), wk = 0.0025381 k( 389) = ( 0.3333333 0.3333333 0.4390244), wk = 0.0025381 k( 390) = ( 0.3333333 0.3333333 0.4512195), wk = 0.0025381 k( 391) = ( 0.3333333 0.3333333 0.4634146), wk = 0.0025381 k( 392) = ( 0.3333333 0.3333333 0.4756098), wk = 0.0025381 k( 393) = ( 0.3333333 0.3333333 0.4878049), wk = 0.0025381 k( 394) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025381 Dense grid: 23395 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14095 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 116, 26) NL pseudopotentials 0.04 Mb ( 58, 50) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 650) G-vector shells 0.00 Mb ( 293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 116, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 50, 2, 26) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./YHSe.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.2 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.8 secs Computing kpt #: 11 total cpu time spent up to now is 3.9 secs Computing kpt #: 12 total cpu time spent up to now is 4.0 secs Computing kpt #: 13 total cpu time spent up to now is 4.2 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.4 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.8 secs Computing kpt #: 19 total cpu time spent up to now is 4.9 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.4 secs Computing kpt #: 22 total cpu time spent up to now is 5.6 secs Computing kpt #: 23 total cpu time spent up to now is 5.7 secs Computing kpt #: 24 total cpu time spent up to now is 5.8 secs Computing kpt #: 25 total cpu time spent up to now is 5.9 secs Computing kpt #: 26 total cpu time spent up to now is 6.0 secs Computing kpt #: 27 total cpu time spent up to now is 6.2 secs Computing kpt #: 28 total cpu time spent up to now is 6.3 secs Computing kpt #: 29 total cpu time spent up to now is 6.4 secs Computing kpt #: 30 total cpu time spent up to now is 6.5 secs Computing kpt #: 31 total cpu time spent up to now is 6.7 secs Computing kpt #: 32 total cpu time spent up to now is 6.8 secs Computing kpt #: 33 total cpu time spent up to now is 6.9 secs Computing kpt #: 34 total cpu time spent up to now is 7.1 secs Computing kpt #: 35 total cpu time spent up to now is 7.2 secs Computing kpt #: 36 total cpu time spent up to now is 7.4 secs Computing kpt #: 37 total cpu time spent up to now is 7.6 secs Computing kpt #: 38 total cpu time spent up to now is 7.8 secs Computing kpt #: 39 total cpu time spent up to now is 8.0 secs Computing kpt #: 40 total cpu time spent up to now is 8.2 secs Computing kpt #: 41 total cpu time spent up to now is 8.4 secs Computing kpt #: 42 total cpu time spent up to now is 8.6 secs Computing kpt #: 43 total cpu time spent up to now is 8.8 secs Computing kpt #: 44 total cpu time spent up to now is 8.9 secs Computing kpt #: 45 total cpu time spent up to now is 9.1 secs Computing kpt #: 46 total cpu time spent up to now is 9.5 secs Computing kpt #: 47 total cpu time spent up to now is 9.7 secs Computing kpt #: 48 total cpu time spent up to now is 9.9 secs Computing kpt #: 49 total cpu time spent up to now is 10.0 secs Computing kpt #: 50 total cpu time spent up to now is 10.2 secs Computing kpt #: 51 total cpu time spent up to now is 10.4 secs Computing kpt #: 52 total cpu time spent up to now is 10.6 secs Computing kpt #: 53 total cpu time spent up to now is 10.8 secs Computing kpt #: 54 total cpu time spent up to now is 11.0 secs Computing kpt #: 55 total cpu time spent up to now is 11.2 secs Computing kpt #: 56 total cpu time spent up to now is 11.4 secs Computing kpt #: 57 total cpu time spent up to now is 11.5 secs Computing kpt #: 58 total cpu time spent up to now is 11.7 secs Computing kpt #: 59 total cpu time spent up to now is 12.0 secs Computing kpt #: 60 total cpu time spent up to now is 12.2 secs Computing kpt #: 61 total cpu time spent up to now is 12.4 secs Computing kpt #: 62 total cpu time spent up to now is 12.6 secs Computing kpt #: 63 total cpu time spent up to now is 12.8 secs Computing kpt #: 64 total cpu time spent up to now is 13.0 secs Computing kpt #: 65 total cpu time spent up to now is 13.2 secs Computing kpt #: 66 total cpu time spent up to now is 13.4 secs Computing kpt #: 67 total cpu time spent up to now is 13.6 secs Computing kpt #: 68 total cpu time spent up to now is 13.8 secs Computing kpt #: 69 total cpu time spent up to now is 14.0 secs Computing kpt #: 70 total cpu time spent up to now is 14.3 secs Computing kpt #: 71 total cpu time spent up to now is 14.5 secs Computing kpt #: 72 total cpu time spent up to now is 14.7 secs Computing kpt #: 73 total cpu time spent up to now is 14.9 secs Computing kpt #: 74 total cpu time spent up to now is 15.0 secs Computing kpt #: 75 total cpu time spent up to now is 15.2 secs Computing kpt #: 76 total cpu time spent up to now is 15.3 secs Computing kpt #: 77 total cpu time spent up to now is 15.5 secs Computing kpt #: 78 total cpu time spent up to now is 15.6 secs Computing kpt #: 79 total cpu time spent up to now is 15.7 secs Computing kpt #: 80 total cpu time spent up to now is 15.9 secs Computing kpt #: 81 total cpu time spent up to now is 16.0 secs Computing kpt #: 82 total cpu time spent up to now is 16.1 secs Computing kpt #: 83 total cpu time spent up to now is 16.3 secs Computing kpt #: 84 total cpu time spent up to now is 16.5 secs Computing kpt #: 85 total cpu time spent up to now is 16.7 secs Computing kpt #: 86 total cpu time spent up to now is 17.0 secs Computing kpt #: 87 total cpu time spent up to now is 17.2 secs Computing kpt #: 88 total cpu time spent up to now is 17.4 secs Computing kpt #: 89 total cpu time spent up to now is 17.6 secs Computing kpt #: 90 total cpu time spent up to now is 17.7 secs Computing kpt #: 91 total cpu time spent up to now is 17.9 secs Computing kpt #: 92 total cpu time spent up to now is 18.1 secs Computing kpt #: 93 total cpu time spent up to now is 18.2 secs Computing kpt #: 94 total cpu time spent up to now is 18.3 secs Computing kpt #: 95 total cpu time spent up to now is 18.5 secs Computing kpt #: 96 total cpu time spent up to now is 18.6 secs Computing kpt #: 97 total cpu time spent up to now is 18.7 secs Computing kpt #: 98 total cpu time spent up to now is 18.9 secs Computing kpt #: 99 total cpu time spent up to now is 19.0 secs Computing kpt #: 100 total cpu time spent up to now is 19.1 secs Computing kpt #: 101 total cpu time spent up to now is 19.2 secs Computing kpt #: 102 total cpu time spent up to now is 19.4 secs Computing kpt #: 103 total cpu time spent up to now is 19.5 secs Computing kpt #: 104 total cpu time spent up to now is 19.6 secs Computing kpt #: 105 total cpu time spent up to now is 19.7 secs Computing kpt #: 106 total cpu time spent up to now is 19.9 secs Computing kpt #: 107 total cpu time spent up to now is 20.0 secs Computing kpt #: 108 total cpu time spent up to now is 20.1 secs Computing kpt #: 109 total cpu time spent up to now is 20.2 secs Computing kpt #: 110 total cpu time spent up to now is 20.4 secs Computing kpt #: 111 total cpu time spent up to now is 20.5 secs Computing kpt #: 112 total cpu time spent up to now is 20.6 secs Computing kpt #: 113 total cpu time spent up to now is 20.7 secs Computing kpt #: 114 total cpu time spent up to now is 20.9 secs Computing kpt #: 115 total cpu time spent up to now is 21.0 secs Computing kpt #: 116 total cpu time spent up to now is 21.1 secs Computing kpt #: 117 total cpu time spent up to now is 21.3 secs Computing kpt #: 118 total cpu time spent up to now is 21.4 secs Computing kpt #: 119 total cpu time spent up to now is 21.6 secs Computing kpt #: 120 total cpu time spent up to now is 21.7 secs Computing kpt #: 121 total cpu time spent up to now is 21.8 secs Computing kpt #: 122 total cpu time spent up to now is 21.9 secs Computing kpt #: 123 total cpu time spent up to now is 22.1 secs Computing kpt #: 124 total cpu time spent up to now is 22.2 secs Computing kpt #: 125 total cpu time spent up to now is 22.4 secs Computing kpt #: 126 total cpu time spent up to now is 22.5 secs Computing kpt #: 127 total cpu time spent up to now is 22.7 secs Computing kpt #: 128 total cpu time spent up to now is 22.9 secs Computing kpt #: 129 total cpu time spent up to now is 23.0 secs Computing kpt #: 130 total cpu time spent up to now is 23.2 secs Computing kpt #: 131 total cpu time spent up to now is 23.4 secs Computing kpt #: 132 total cpu time spent up to now is 23.6 secs Computing kpt #: 133 total cpu time spent up to now is 23.7 secs Computing kpt #: 134 total cpu time spent up to now is 23.9 secs Computing kpt #: 135 total cpu time spent up to now is 24.1 secs Computing kpt #: 136 total cpu time spent up to now is 24.2 secs Computing kpt #: 137 total cpu time spent up to now is 24.4 secs Computing kpt #: 138 total cpu time spent up to now is 24.6 secs Computing kpt #: 139 total cpu time spent up to now is 24.8 secs Computing kpt #: 140 total cpu time spent up to now is 24.9 secs Computing kpt #: 141 total cpu time spent up to now is 25.2 secs Computing kpt #: 142 total cpu time spent up to now is 25.3 secs Computing kpt #: 143 total cpu time spent up to now is 25.5 secs Computing kpt #: 144 total cpu time spent up to now is 25.7 secs Computing kpt #: 145 total cpu time spent up to now is 25.8 secs Computing kpt #: 146 total cpu time spent up to now is 26.0 secs Computing kpt #: 147 total cpu time spent up to now is 26.2 secs Computing kpt #: 148 total cpu time spent up to now is 26.4 secs Computing kpt #: 149 total cpu time spent up to now is 26.5 secs Computing kpt #: 150 total cpu time spent up to now is 26.7 secs Computing kpt #: 151 total cpu time spent up to now is 26.9 secs Computing kpt #: 152 total cpu time spent up to now is 27.1 secs Computing kpt #: 153 total cpu time spent up to now is 27.3 secs Computing kpt #: 154 total cpu time spent up to now is 27.5 secs Computing kpt #: 155 total cpu time spent up to now is 27.7 secs Computing kpt #: 156 total cpu time spent up to now is 27.9 secs Computing kpt #: 157 total cpu time spent up to now is 28.1 secs Computing kpt #: 158 total cpu time spent up to now is 28.3 secs Computing kpt #: 159 total cpu time spent up to now is 28.4 secs Computing kpt #: 160 total cpu time spent up to now is 28.6 secs Computing kpt #: 161 total cpu time spent up to now is 28.8 secs Computing kpt #: 162 total cpu time spent up to now is 29.0 secs Computing kpt #: 163 total cpu time spent up to now is 29.2 secs Computing kpt #: 164 total cpu time spent up to now is 29.3 secs Computing kpt #: 165 total cpu time spent up to now is 29.4 secs Computing kpt #: 166 total cpu time spent up to now is 29.6 secs Computing kpt #: 167 total cpu time spent up to now is 29.8 secs Computing kpt #: 168 total cpu time spent up to now is 29.9 secs Computing kpt #: 169 total cpu time spent up to now is 30.0 secs Computing kpt #: 170 total cpu time spent up to now is 30.2 secs Computing kpt #: 171 total cpu time spent up to now is 30.3 secs Computing kpt #: 172 total cpu time spent up to now is 30.4 secs Computing kpt #: 173 total cpu time spent up to now is 30.5 secs Computing kpt #: 174 total cpu time spent up to now is 30.6 secs Computing kpt #: 175 total cpu time spent up to now is 30.8 secs Computing kpt #: 176 total cpu time spent up to now is 30.9 secs Computing kpt #: 177 total cpu time spent up to now is 31.0 secs Computing kpt #: 178 total cpu time spent up to now is 31.1 secs Computing kpt #: 179 total cpu time spent up to now is 31.2 secs Computing kpt #: 180 total cpu time spent up to now is 31.4 secs Computing kpt #: 181 total cpu time spent up to now is 31.5 secs Computing kpt #: 182 total cpu time spent up to now is 31.6 secs Computing kpt #: 183 total cpu time spent up to now is 31.7 secs Computing kpt #: 184 total cpu time spent up to now is 31.9 secs Computing kpt #: 185 total cpu time spent up to now is 32.0 secs Computing kpt #: 186 total cpu time spent up to now is 32.1 secs Computing kpt #: 187 total cpu time spent up to now is 32.2 secs Computing kpt #: 188 total cpu time spent up to now is 32.3 secs Computing kpt #: 189 total cpu time spent up to now is 32.5 secs Computing kpt #: 190 total cpu time spent up to now is 32.6 secs Computing kpt #: 191 total cpu time spent up to now is 32.7 secs Computing kpt #: 192 total cpu time spent up to now is 32.8 secs Computing kpt #: 193 total cpu time spent up to now is 33.0 secs Computing kpt #: 194 total cpu time spent up to now is 33.1 secs Computing kpt #: 195 total cpu time spent up to now is 33.2 secs Computing kpt #: 196 total cpu time spent up to now is 33.3 secs Computing kpt #: 197 total cpu time spent up to now is 33.5 secs Computing kpt #: 198 total cpu time spent up to now is 33.6 secs Computing kpt #: 199 total cpu time spent up to now is 33.7 secs Computing kpt #: 200 total cpu time spent up to now is 33.8 secs Computing kpt #: 201 total cpu time spent up to now is 34.0 secs Computing kpt #: 202 total cpu time spent up to now is 34.1 secs Computing kpt #: 203 total cpu time spent up to now is 34.2 secs Computing kpt #: 204 total cpu time spent up to now is 34.3 secs Computing kpt #: 205 total cpu time spent up to now is 34.5 secs Computing kpt #: 206 total cpu time spent up to now is 34.6 secs Computing kpt #: 207 total cpu time spent up to now is 34.7 secs Computing kpt #: 208 total cpu time spent up to now is 34.8 secs Computing kpt #: 209 total cpu time spent up to now is 35.0 secs Computing kpt #: 210 total cpu time spent up to now is 35.1 secs Computing kpt #: 211 total cpu time spent up to now is 35.2 secs Computing kpt #: 212 total cpu time spent up to now is 35.4 secs Computing kpt #: 213 total cpu time spent up to now is 35.5 secs Computing kpt #: 214 total cpu time spent up to now is 35.6 secs Computing kpt #: 215 total cpu time spent up to now is 35.8 secs Computing kpt #: 216 total cpu time spent up to now is 35.9 secs Computing kpt #: 217 total cpu time spent up to now is 36.1 secs Computing kpt #: 218 total cpu time spent up to now is 36.3 secs Computing kpt #: 219 total cpu time spent up to now is 36.6 secs Computing kpt #: 220 total cpu time spent up to now is 36.8 secs Computing kpt #: 221 total cpu time spent up to now is 36.9 secs Computing kpt #: 222 total cpu time spent up to now is 37.1 secs Computing kpt #: 223 total cpu time spent up to now is 37.3 secs Computing kpt #: 224 total cpu time spent up to now is 37.4 secs Computing kpt #: 225 total cpu time spent up to now is 37.6 secs Computing kpt #: 226 total cpu time spent up to now is 37.8 secs Computing kpt #: 227 total cpu time spent up to now is 38.0 secs Computing kpt #: 228 total cpu time spent up to now is 38.2 secs Computing kpt #: 229 total cpu time spent up to now is 38.3 secs Computing kpt #: 230 total cpu time spent up to now is 38.5 secs Computing kpt #: 231 total cpu time spent up to now is 38.7 secs Computing kpt #: 232 total cpu time spent up to now is 38.9 secs Computing kpt #: 233 total cpu time spent up to now is 39.1 secs Computing kpt #: 234 total cpu time spent up to now is 39.3 secs Computing kpt #: 235 total cpu time spent up to now is 39.4 secs Computing kpt #: 236 total cpu time spent up to now is 39.6 secs Computing kpt #: 237 total cpu time spent up to now is 39.8 secs Computing kpt #: 238 total cpu time spent up to now is 40.0 secs Computing kpt #: 239 total cpu time spent up to now is 40.2 secs Computing kpt #: 240 total cpu time spent up to now is 40.4 secs Computing kpt #: 241 total cpu time spent up to now is 40.5 secs Computing kpt #: 242 total cpu time spent up to now is 40.7 secs Computing kpt #: 243 total cpu time spent up to now is 40.8 secs Computing kpt #: 244 total cpu time spent up to now is 41.0 secs Computing kpt #: 245 total cpu time spent up to now is 41.2 secs Computing kpt #: 246 total cpu time spent up to now is 41.3 secs Computing kpt #: 247 total cpu time spent up to now is 41.5 secs Computing kpt #: 248 total cpu time spent up to now is 41.7 secs Computing kpt #: 249 total cpu time spent up to now is 41.8 secs Computing kpt #: 250 total cpu time spent up to now is 42.0 secs Computing kpt #: 251 total cpu time spent up to now is 42.2 secs Computing kpt #: 252 total cpu time spent up to now is 42.3 secs Computing kpt #: 253 total cpu time spent up to now is 42.5 secs Computing kpt #: 254 total cpu time spent up to now is 42.6 secs Computing kpt #: 255 total cpu time spent up to now is 42.7 secs Computing kpt #: 256 total cpu time spent up to now is 42.9 secs Computing kpt #: 257 total cpu time spent up to now is 43.0 secs Computing kpt #: 258 total cpu time spent up to now is 43.2 secs Computing kpt #: 259 total cpu time spent up to now is 43.4 secs Computing kpt #: 260 total cpu time spent up to now is 43.5 secs Computing kpt #: 261 total cpu time spent up to now is 43.7 secs Computing kpt #: 262 total cpu time spent up to now is 43.8 secs Computing kpt #: 263 total cpu time spent up to now is 44.0 secs Computing kpt #: 264 total cpu time spent up to now is 44.2 secs Computing kpt #: 265 total cpu time spent up to now is 44.3 secs Computing kpt #: 266 total cpu time spent up to now is 44.5 secs Computing kpt #: 267 total cpu time spent up to now is 44.6 secs Computing kpt #: 268 total cpu time spent up to now is 44.8 secs Computing kpt #: 269 total cpu time spent up to now is 44.9 secs Computing kpt #: 270 total cpu time spent up to now is 45.1 secs Computing kpt #: 271 total cpu time spent up to now is 45.3 secs Computing kpt #: 272 total cpu time spent up to now is 45.6 secs Computing kpt #: 273 total cpu time spent up to now is 45.8 secs Computing kpt #: 274 total cpu time spent up to now is 45.9 secs Computing kpt #: 275 total cpu time spent up to now is 46.1 secs Computing kpt #: 276 total cpu time spent up to now is 46.3 secs Computing kpt #: 277 total cpu time spent up to now is 46.4 secs Computing kpt #: 278 total cpu time spent up to now is 46.6 secs Computing kpt #: 279 total cpu time spent up to now is 46.7 secs Computing kpt #: 280 total cpu time spent up to now is 46.8 secs Computing kpt #: 281 total cpu time spent up to now is 47.0 secs Computing kpt #: 282 total cpu time spent up to now is 47.1 secs Computing kpt #: 283 total cpu time spent up to now is 47.3 secs Computing kpt #: 284 total cpu time spent up to now is 47.4 secs Computing kpt #: 285 total cpu time spent up to now is 47.5 secs Computing kpt #: 286 total cpu time spent up to now is 47.7 secs Computing kpt #: 287 total cpu time spent up to now is 47.8 secs Computing kpt #: 288 total cpu time spent up to now is 47.9 secs Computing kpt #: 289 total cpu time spent up to now is 48.1 secs Computing kpt #: 290 total cpu time spent up to now is 48.2 secs Computing kpt #: 291 total cpu time spent up to now is 48.3 secs Computing kpt #: 292 total cpu time spent up to now is 48.4 secs Computing kpt #: 293 total cpu time spent up to now is 48.6 secs Computing kpt #: 294 total cpu time spent up to now is 48.7 secs Computing kpt #: 295 total cpu time spent up to now is 48.8 secs Computing kpt #: 296 total cpu time spent up to now is 48.9 secs Computing kpt #: 297 total cpu time spent up to now is 49.1 secs Computing kpt #: 298 total cpu time spent up to now is 49.2 secs Computing kpt #: 299 total cpu time spent up to now is 49.3 secs Computing kpt #: 300 total cpu time spent up to now is 49.4 secs Computing kpt #: 301 total cpu time spent up to now is 49.6 secs Computing kpt #: 302 total cpu time spent up to now is 49.7 secs Computing kpt #: 303 total cpu time spent up to now is 49.8 secs Computing kpt #: 304 total cpu time spent up to now is 49.9 secs Computing kpt #: 305 total cpu time spent up to now is 50.1 secs Computing kpt #: 306 total cpu time spent up to now is 50.2 secs Computing kpt #: 307 total cpu time spent up to now is 50.3 secs Computing kpt #: 308 total cpu time spent up to now is 50.4 secs Computing kpt #: 309 total cpu time spent up to now is 50.6 secs Computing kpt #: 310 total cpu time spent up to now is 50.7 secs Computing kpt #: 311 total cpu time spent up to now is 50.8 secs Computing kpt #: 312 total cpu time spent up to now is 51.0 secs Computing kpt #: 313 total cpu time spent up to now is 51.2 secs Computing kpt #: 314 total cpu time spent up to now is 51.4 secs Computing kpt #: 315 total cpu time spent up to now is 51.5 secs Computing kpt #: 316 total cpu time spent up to now is 51.8 secs Computing kpt #: 317 total cpu time spent up to now is 52.0 secs Computing kpt #: 318 total cpu time spent up to now is 52.2 secs Computing kpt #: 319 total cpu time spent up to now is 52.4 secs Computing kpt #: 320 total cpu time spent up to now is 52.5 secs Computing kpt #: 321 total cpu time spent up to now is 52.7 secs Computing kpt #: 322 total cpu time spent up to now is 52.9 secs Computing kpt #: 323 total cpu time spent up to now is 53.0 secs Computing kpt #: 324 total cpu time spent up to now is 53.2 secs Computing kpt #: 325 total cpu time spent up to now is 53.3 secs Computing kpt #: 326 total cpu time spent up to now is 53.5 secs Computing kpt #: 327 total cpu time spent up to now is 53.7 secs Computing kpt #: 328 total cpu time spent up to now is 53.9 secs Computing kpt #: 329 total cpu time spent up to now is 54.0 secs Computing kpt #: 330 total cpu time spent up to now is 54.2 secs Computing kpt #: 331 total cpu time spent up to now is 54.3 secs Computing kpt #: 332 total cpu time spent up to now is 54.5 secs Computing kpt #: 333 total cpu time spent up to now is 54.7 secs Computing kpt #: 334 total cpu time spent up to now is 54.8 secs Computing kpt #: 335 total cpu time spent up to now is 55.0 secs Computing kpt #: 336 total cpu time spent up to now is 55.2 secs Computing kpt #: 337 total cpu time spent up to now is 55.3 secs Computing kpt #: 338 total cpu time spent up to now is 55.5 secs Computing kpt #: 339 total cpu time spent up to now is 55.6 secs Computing kpt #: 340 total cpu time spent up to now is 55.8 secs Computing kpt #: 341 total cpu time spent up to now is 56.0 secs Computing kpt #: 342 total cpu time spent up to now is 56.2 secs Computing kpt #: 343 total cpu time spent up to now is 56.3 secs Computing kpt #: 344 total cpu time spent up to now is 56.5 secs Computing kpt #: 345 total cpu time spent up to now is 56.7 secs Computing kpt #: 346 total cpu time spent up to now is 56.9 secs Computing kpt #: 347 total cpu time spent up to now is 57.0 secs Computing kpt #: 348 total cpu time spent up to now is 57.2 secs Computing kpt #: 349 total cpu time spent up to now is 57.4 secs Computing kpt #: 350 total cpu time spent up to now is 57.6 secs Computing kpt #: 351 total cpu time spent up to now is 57.8 secs Computing kpt #: 352 total cpu time spent up to now is 58.0 secs Computing kpt #: 353 total cpu time spent up to now is 58.1 secs Computing kpt #: 354 total cpu time spent up to now is 58.3 secs Computing kpt #: 355 total cpu time spent up to now is 58.4 secs Computing kpt #: 356 total cpu time spent up to now is 58.5 secs Computing kpt #: 357 total cpu time spent up to now is 58.7 secs Computing kpt #: 358 total cpu time spent up to now is 58.8 secs Computing kpt #: 359 total cpu time spent up to now is 58.9 secs Computing kpt #: 360 total cpu time spent up to now is 59.1 secs Computing kpt #: 361 total cpu time spent up to now is 59.2 secs Computing kpt #: 362 total cpu time spent up to now is 59.4 secs Computing kpt #: 363 total cpu time spent up to now is 59.5 secs Computing kpt #: 364 total cpu time spent up to now is 59.6 secs Computing kpt #: 365 total cpu time spent up to now is 59.8 secs Computing kpt #: 366 total cpu time spent up to now is 59.9 secs Computing kpt #: 367 total cpu time spent up to now is 60.0 secs Computing kpt #: 368 total cpu time spent up to now is 60.1 secs Computing kpt #: 369 total cpu time spent up to now is 60.3 secs Computing kpt #: 370 total cpu time spent up to now is 60.4 secs Computing kpt #: 371 total cpu time spent up to now is 60.5 secs Computing kpt #: 372 total cpu time spent up to now is 60.7 secs Computing kpt #: 373 total cpu time spent up to now is 60.9 secs Computing kpt #: 374 total cpu time spent up to now is 61.1 secs Computing kpt #: 375 total cpu time spent up to now is 61.2 secs Computing kpt #: 376 total cpu time spent up to now is 61.3 secs Computing kpt #: 377 total cpu time spent up to now is 61.5 secs Computing kpt #: 378 total cpu time spent up to now is 61.7 secs Computing kpt #: 379 total cpu time spent up to now is 61.9 secs Computing kpt #: 380 total cpu time spent up to now is 62.1 secs Computing kpt #: 381 total cpu time spent up to now is 62.3 secs Computing kpt #: 382 total cpu time spent up to now is 62.5 secs Computing kpt #: 383 total cpu time spent up to now is 62.6 secs Computing kpt #: 384 total cpu time spent up to now is 62.8 secs Computing kpt #: 385 total cpu time spent up to now is 63.1 secs Computing kpt #: 386 total cpu time spent up to now is 63.4 secs Computing kpt #: 387 total cpu time spent up to now is 63.5 secs Computing kpt #: 388 total cpu time spent up to now is 63.7 secs Computing kpt #: 389 total cpu time spent up to now is 63.8 secs Computing kpt #: 390 total cpu time spent up to now is 63.9 secs Computing kpt #: 391 total cpu time spent up to now is 64.1 secs Computing kpt #: 392 total cpu time spent up to now is 64.2 secs Computing kpt #: 393 total cpu time spent up to now is 64.3 secs Computing kpt #: 394 total cpu time spent up to now is 64.5 secs ethr = 5.56E-08, avg # of iterations = 15.2 total cpu time spent up to now is 64.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1749 PWs) bands (ev): -32.5166 -32.5166 -13.4383 -13.4383 -12.0243 -12.0243 -11.9541 -11.9541 -3.6441 -3.6441 5.9772 5.9772 7.7290 7.7290 8.0768 8.0768 8.0881 8.0881 10.9930 10.9930 13.4163 13.4163 13.4647 13.4647 13.6069 13.6069 k = 0.0104 0.0060-0.0000 ( 1757 PWs) bands (ev): -32.5166 -32.5166 -13.4385 -13.4385 -12.0244 -12.0244 -11.9543 -11.9543 -3.6432 -3.6432 5.9759 5.9759 7.7278 7.7278 8.0753 8.0753 8.0865 8.0865 11.0003 11.0003 13.4127 13.4127 13.4615 13.4615 13.6073 13.6073 k = 0.0208 0.0120-0.0000 ( 1761 PWs) bands (ev): -32.5165 -32.5165 -13.4388 -13.4388 -12.0246 -12.0246 -11.9551 -11.9551 -3.6404 -3.6404 5.9723 5.9723 7.7244 7.7244 8.0690 8.0690 8.0836 8.0836 11.0220 11.0220 13.3994 13.3994 13.4547 13.4547 13.6081 13.6081 k = 0.0312 0.0180-0.0000 ( 1757 PWs) bands (ev): -32.5164 -32.5164 -13.4393 -13.4393 -12.0248 -12.0248 -11.9562 -11.9562 -3.6357 -3.6357 5.9661 5.9661 7.7186 7.7186 8.0564 8.0564 8.0817 8.0817 11.0576 11.0576 13.3723 13.3723 13.4493 13.4493 13.6083 13.6083 k = 0.0417 0.0241-0.0000 ( 1757 PWs) bands (ev): -32.5163 -32.5163 -13.4400 -13.4400 -12.0252 -12.0252 -11.9579 -11.9579 -3.6292 -3.6292 5.9572 5.9572 7.7105 7.7105 8.0387 8.0387 8.0803 8.0803 11.1062 11.1062 13.3311 13.3311 13.4466 13.4466 13.6068 13.6068 k = 0.0521 0.0301-0.0000 ( 1761 PWs) bands (ev): -32.5160 -32.5160 -13.4410 -13.4410 -12.0258 -12.0258 -11.9600 -11.9600 -3.6209 -3.6209 5.9455 5.9455 7.7000 7.7000 8.0174 8.0174 8.0790 8.0790 11.1665 11.1665 13.2785 13.2785 13.4456 13.4456 13.6028 13.6028 k = 0.0625 0.0361-0.0000 ( 1761 PWs) bands (ev): -32.5158 -32.5158 -13.4421 -13.4421 -12.0265 -12.0265 -11.9625 -11.9625 -3.6108 -3.6108 5.9308 5.9308 7.6873 7.6873 7.9938 7.9938 8.0780 8.0780 11.2371 11.2371 13.2168 13.2168 13.4458 13.4458 13.5964 13.5964 k = 0.0729 0.0421-0.0000 ( 1757 PWs) bands (ev): -32.5155 -32.5155 -13.4434 -13.4434 -12.0273 -12.0273 -11.9653 -11.9653 -3.5989 -3.5989 5.9128 5.9128 7.6724 7.6724 7.9688 7.9688 8.0770 8.0770 11.3167 11.3167 13.1485 13.1485 13.4468 13.4468 13.5877 13.5877 k = 0.0833 0.0481-0.0000 ( 1753 PWs) bands (ev): -32.5151 -32.5151 -13.4449 -13.4449 -12.0284 -12.0284 -11.9685 -11.9685 -3.5853 -3.5853 5.8915 5.8915 7.6558 7.6558 7.9434 7.9434 8.0763 8.0763 11.4034 11.4034 13.0755 13.0755 13.4486 13.4486 13.5772 13.5772 k = 0.0938 0.0541-0.0000 ( 1749 PWs) bands (ev): -32.5147 -32.5147 -13.4467 -13.4467 -12.0296 -12.0296 -11.9720 -11.9720 -3.5701 -3.5701 5.8664 5.8664 7.6378 7.6378 7.9182 7.9182 8.0759 8.0759 11.4954 11.4954 13.0003 13.0003 13.4513 13.4513 13.5651 13.5651 k = 0.1042 0.0601-0.0000 ( 1745 PWs) bands (ev): -32.5143 -32.5143 -13.4485 -13.4485 -12.0312 -12.0312 -11.9756 -11.9756 -3.5532 -3.5532 5.8377 5.8377 7.6192 7.6192 7.8935 7.8935 8.0758 8.0758 11.5906 11.5906 12.9251 12.9251 13.4548 13.4548 13.5518 13.5518 k = 0.1146 0.0662-0.0000 ( 1745 PWs) bands (ev): -32.5139 -32.5139 -13.4506 -13.4506 -12.0330 -12.0330 -11.9793 -11.9793 -3.5349 -3.5349 5.8050 5.8050 7.6005 7.6005 7.8695 7.8695 8.0762 8.0762 11.6862 11.6862 12.8527 12.8527 13.4590 13.4590 13.5375 13.5375 k = 0.1250 0.0722-0.0000 ( 1745 PWs) bands (ev): -32.5134 -32.5134 -13.4529 -13.4529 -12.0353 -12.0353 -11.9831 -11.9831 -3.5150 -3.5150 5.7685 5.7685 7.5824 7.5824 7.8463 7.8463 8.0769 8.0769 11.7788 11.7788 12.7867 12.7867 13.4638 13.4638 13.5228 13.5228 k = 0.1354 0.0782-0.0000 ( 1745 PWs) bands (ev): -32.5128 -32.5128 -13.4553 -13.4553 -12.0380 -12.0380 -11.9868 -11.9868 -3.4937 -3.4937 5.7282 5.7282 7.5653 7.5653 7.8238 7.8238 8.0780 8.0780 11.8632 11.8632 12.7323 12.7323 13.4676 13.4676 13.5093 13.5093 k = 0.1458 0.0842-0.0000 ( 1745 PWs) bands (ev): -32.5123 -32.5123 -13.4579 -13.4579 -12.0411 -12.0411 -11.9904 -11.9904 -3.4711 -3.4711 5.6843 5.6843 7.5497 7.5497 7.8020 7.8020 8.0794 8.0794 11.9325 11.9325 12.6964 12.6964 13.4660 13.4660 13.5020 13.5020 k = 0.1562 0.0902-0.0000 ( 1747 PWs) bands (ev): -32.5117 -32.5117 -13.4606 -13.4606 -12.0448 -12.0448 -11.9937 -11.9937 -3.4473 -3.4473 5.6369 5.6369 7.5358 7.5358 7.7809 7.7809 8.0812 8.0812 11.9784 11.9784 12.6869 12.6869 13.4546 13.4546 13.5052 13.5052 k = 0.1667 0.0962-0.0000 ( 1747 PWs) bands (ev): -32.5110 -32.5110 -13.4635 -13.4635 -12.0491 -12.0491 -11.9967 -11.9967 -3.4223 -3.4223 5.5865 5.5865 7.5234 7.5234 7.7606 7.7606 8.0833 8.0833 11.9957 11.9957 12.7093 12.7093 13.4377 13.4377 13.5151 13.5151 k = 0.1771 0.1022-0.0000 ( 1747 PWs) bands (ev): -32.5104 -32.5104 -13.4665 -13.4665 -12.0539 -12.0539 -11.9994 -11.9994 -3.3963 -3.3963 5.5333 5.5333 7.5124 7.5124 7.7411 7.7411 8.0856 8.0856 11.9861 11.9861 12.7612 12.7612 13.4187 13.4187 13.5284 13.5284 k = 0.1875 0.1083-0.0000 ( 1747 PWs) bands (ev): -32.5097 -32.5097 -13.4696 -13.4696 -12.0593 -12.0593 -12.0018 -12.0018 -3.3693 -3.3693 5.4778 5.4778 7.5025 7.5025 7.7226 7.7226 8.0881 8.0881 11.9575 11.9575 12.8349 12.8349 13.3985 13.3985 13.5444 13.5444 k = 0.1979 0.1143-0.0000 ( 1747 PWs) bands (ev): -32.5090 -32.5090 -13.4729 -13.4729 -12.0650 -12.0650 -12.0039 -12.0039 -3.3414 -3.3414 5.4204 5.4204 7.4932 7.4932 7.7053 7.7053 8.0907 8.0907 11.9180 11.9180 12.9216 12.9216 13.3778 13.3778 13.5627 13.5627 k = 0.2083 0.1203-0.0000 ( 1747 PWs) bands (ev): -32.5083 -32.5083 -13.4762 -13.4762 -12.0712 -12.0712 -12.0057 -12.0057 -3.3128 -3.3128 5.3615 5.3615 7.4841 7.4841 7.6893 7.6893 8.0934 8.0934 11.8740 11.8740 13.0148 13.0148 13.3566 13.3566 13.5833 13.5833 k = 0.2188 0.1263-0.0000 ( 1745 PWs) bands (ev): -32.5076 -32.5076 -13.4796 -13.4796 -12.0777 -12.0777 -12.0072 -12.0072 -3.2836 -3.2836 5.3014 5.3014 7.4747 7.4747 7.6749 7.6749 8.0962 8.0962 11.8295 11.8295 13.1102 13.1102 13.3354 13.3354 13.6062 13.6062 k = 0.2292 0.1323-0.0000 ( 1742 PWs) bands (ev): -32.5069 -32.5069 -13.4831 -13.4831 -12.0844 -12.0844 -12.0086 -12.0086 -3.2538 -3.2538 5.2408 5.2408 7.4645 7.4645 7.6620 7.6620 8.0988 8.0988 11.7871 11.7871 13.2041 13.2041 13.3147 13.3147 13.6313 13.6313 k = 0.2396 0.1383-0.0000 ( 1742 PWs) bands (ev): -32.5062 -32.5062 -13.4866 -13.4866 -12.0913 -12.0913 -12.0098 -12.0098 -3.2236 -3.2236 5.1798 5.1798 7.4533 7.4533 7.6507 7.6507 8.1014 8.1014 11.7487 11.7487 13.2799 13.2799 13.3093 13.3093 13.6587 13.6587 k = 0.2500 0.1443-0.0000 ( 1752 PWs) bands (ev): -32.5054 -32.5054 -13.4902 -13.4902 -12.0983 -12.0983 -12.0109 -12.0109 -3.1932 -3.1932 5.1188 5.1188 7.4408 7.4408 7.6408 7.6408 8.1039 8.1039 11.7153 11.7153 13.2678 13.2678 13.3875 13.3875 13.6883 13.6883 k = 0.2604 0.1504-0.0000 ( 1746 PWs) bands (ev): -32.5047 -32.5047 -13.4938 -13.4938 -12.1054 -12.1054 -12.0118 -12.0118 -3.1625 -3.1625 5.0583 5.0583 7.4273 7.4273 7.6319 7.6319 8.1063 8.1063 11.6879 11.6879 13.2472 13.2472 13.4692 13.4692 13.7202 13.7202 k = 0.2708 0.1564-0.0000 ( 1748 PWs) bands (ev): -32.5040 -32.5040 -13.4975 -13.4975 -12.1124 -12.1124 -12.0126 -12.0126 -3.1319 -3.1319 4.9985 4.9985 7.4128 7.4128 7.6237 7.6237 8.1085 8.1085 11.6671 11.6671 13.2264 13.2264 13.5452 13.5452 13.7541 13.7541 k = 0.2812 0.1624-0.0000 ( 1748 PWs) bands (ev): -32.5033 -32.5033 -13.5011 -13.5011 -12.1194 -12.1194 -12.0134 -12.0134 -3.1013 -3.1013 4.9397 4.9397 7.3975 7.3975 7.6158 7.6158 8.1105 8.1105 11.6533 11.6533 13.2058 13.2058 13.6147 13.6147 13.7899 13.7899 k = 0.2917 0.1684-0.0000 ( 1754 PWs) bands (ev): -32.5025 -32.5025 -13.5047 -13.5047 -12.1263 -12.1263 -12.0140 -12.0140 -3.0710 -3.0710 4.8821 4.8821 7.3817 7.3817 7.6078 7.6078 8.1122 8.1122 11.6466 11.6466 13.1856 13.1856 13.6775 13.6775 13.8273 13.8273 k = 0.3021 0.1744-0.0000 ( 1756 PWs) bands (ev): -32.5018 -32.5018 -13.5082 -13.5082 -12.1331 -12.1331 -12.0146 -12.0146 -3.0410 -3.0410 4.8260 4.8260 7.3656 7.3656 7.5995 7.5995 8.1138 8.1138 11.6473 11.6473 13.1659 13.1659 13.7336 13.7336 13.8659 13.8659 k = 0.3125 0.1804-0.0000 ( 1760 PWs) bands (ev): -32.5012 -32.5012 -13.5117 -13.5117 -12.1398 -12.1398 -12.0152 -12.0152 -3.0116 -3.0116 4.7717 4.7717 7.3495 7.3495 7.5905 7.5905 8.1151 8.1151 11.6553 11.6553 13.1468 13.1468 13.7834 13.7834 13.9053 13.9053 k = 0.3229 0.1864-0.0000 ( 1764 PWs) bands (ev): -32.5005 -32.5005 -13.5152 -13.5152 -12.1462 -12.1462 -12.0157 -12.0157 -2.9827 -2.9827 4.7192 4.7192 7.3335 7.3335 7.5809 7.5809 8.1163 8.1163 11.6704 11.6704 13.1283 13.1283 13.8273 13.8273 13.9448 13.9448 k = 0.3333 0.1925-0.0000 ( 1768 PWs) bands (ev): -32.4998 -32.4998 -13.5185 -13.5185 -12.1524 -12.1524 -12.0162 -12.0162 -2.9546 -2.9546 4.6688 4.6688 7.3178 7.3178 7.5705 7.5705 8.1172 8.1172 11.6923 11.6923 13.1105 13.1105 13.8654 13.8654 13.9843 13.9843 k = 0.3438 0.1985-0.0000 ( 1762 PWs) bands (ev): -32.4992 -32.4992 -13.5217 -13.5217 -12.1583 -12.1583 -12.0166 -12.0166 -2.9274 -2.9274 4.6207 4.6207 7.3026 7.3026 7.5594 7.5594 8.1179 8.1179 11.7207 11.7207 13.0936 13.0936 13.8981 13.8981 14.0234 14.0234 k = 0.3542 0.2045-0.0000 ( 1762 PWs) bands (ev): -32.4986 -32.4986 -13.5248 -13.5248 -12.1640 -12.1640 -12.0169 -12.0169 -2.9012 -2.9012 4.5750 4.5750 7.2880 7.2880 7.5476 7.5476 8.1184 8.1184 11.7551 11.7551 13.0775 13.0775 13.9252 13.9252 14.0621 14.0621 k = 0.3646 0.2105-0.0000 ( 1766 PWs) bands (ev): -32.4981 -32.4981 -13.5278 -13.5278 -12.1694 -12.1694 -12.0173 -12.0173 -2.8762 -2.8762 4.5318 4.5318 7.2740 7.2740 7.5354 7.5354 8.1188 8.1188 11.7948 11.7948 13.0623 13.0623 13.9470 13.9470 14.0995 14.0995 k = 0.3750 0.2165-0.0000 ( 1766 PWs) bands (ev): -32.4975 -32.4975 -13.5306 -13.5306 -12.1744 -12.1744 -12.0176 -12.0176 -2.8524 -2.8524 4.4913 4.4913 7.2607 7.2607 7.5229 7.5229 8.1190 8.1190 11.8391 11.8391 13.0480 13.0480 13.9639 13.9639 14.1341 14.1341 k = 0.3854 0.2225-0.0000 ( 1766 PWs) bands (ev): -32.4970 -32.4970 -13.5333 -13.5333 -12.1791 -12.1791 -12.0178 -12.0178 -2.8301 -2.8301 4.4536 4.4536 7.2483 7.2483 7.5102 7.5102 8.1192 8.1192 11.8873 11.8873 13.0347 13.0347 13.9760 13.9760 14.1600 14.1600 k = 0.3958 0.2285-0.0000 ( 1762 PWs) bands (ev): -32.4966 -32.4966 -13.5358 -13.5358 -12.1835 -12.1835 -12.0181 -12.0181 -2.8092 -2.8092 4.4189 4.4189 7.2368 7.2368 7.4977 7.4977 8.1192 8.1192 11.9382 11.9382 13.0225 13.0225 13.9840 13.9840 14.1700 14.1700 k = 0.4062 0.2345-0.0000 ( 1762 PWs) bands (ev): -32.4961 -32.4961 -13.5380 -13.5380 -12.1875 -12.1875 -12.0183 -12.0183 -2.7900 -2.7900 4.3871 4.3871 7.2262 7.2262 7.4856 7.4856 8.1191 8.1191 11.9910 11.9910 13.0113 13.0113 13.9883 13.9883 14.1700 14.1700 k = 0.4167 0.2406-0.0000 ( 1766 PWs) bands (ev): -32.4957 -32.4957 -13.5401 -13.5401 -12.1911 -12.1911 -12.0185 -12.0185 -2.7725 -2.7725 4.3584 4.3584 7.2167 7.2167 7.4740 7.4740 8.1190 8.1190 12.0442 12.0442 13.0012 13.0012 13.9894 13.9894 14.1668 14.1668 k = 0.4271 0.2466-0.0000 ( 1758 PWs) bands (ev): -32.4954 -32.4954 -13.5420 -13.5420 -12.1943 -12.1943 -12.0186 -12.0186 -2.7568 -2.7568 4.3329 4.3329 7.2081 7.2081 7.4633 7.4633 8.1189 8.1189 12.0967 12.0967 12.9923 12.9923 13.9878 13.9878 14.1627 14.1627 k = 0.4375 0.2526-0.0000 ( 1752 PWs) bands (ev): -32.4951 -32.4951 -13.5436 -13.5436 -12.1971 -12.1971 -12.0188 -12.0188 -2.7430 -2.7430 4.3107 4.3107 7.2006 7.2006 7.4536 7.4536 8.1187 8.1187 12.1469 12.1469 12.9845 12.9845 13.9841 13.9841 14.1585 14.1585 k = 0.4479 0.2586-0.0000 ( 1762 PWs) bands (ev): -32.4948 -32.4948 -13.5450 -13.5450 -12.1995 -12.1995 -12.0189 -12.0189 -2.7312 -2.7312 4.2918 4.2918 7.1943 7.1943 7.4449 7.4449 8.1185 8.1185 12.1933 12.1933 12.9778 12.9778 13.9790 13.9790 14.1545 14.1545 k = 0.4583 0.2646-0.0000 ( 1764 PWs) bands (ev): -32.4946 -32.4946 -13.5462 -13.5462 -12.2014 -12.2014 -12.0190 -12.0190 -2.7215 -2.7215 4.2762 4.2762 7.1890 7.1890 7.4377 7.4377 8.1184 8.1184 12.2343 12.2343 12.9724 12.9724 13.9733 13.9733 14.1510 14.1510 k = 0.4688 0.2706-0.0000 ( 1764 PWs) bands (ev): -32.4944 -32.4944 -13.5471 -13.5471 -12.2029 -12.2029 -12.0190 -12.0190 -2.7139 -2.7139 4.2641 4.2641 7.1849 7.1849 7.4319 7.4319 8.1182 8.1182 12.2682 12.2682 12.9682 12.9682 13.9677 13.9677 14.1481 14.1481 k = 0.4792 0.2766-0.0000 ( 1764 PWs) bands (ev): -32.4943 -32.4943 -13.5477 -13.5477 -12.2040 -12.2040 -12.0191 -12.0191 -2.7084 -2.7084 4.2554 4.2554 7.1820 7.1820 7.4277 7.4277 8.1181 8.1181 12.2937 12.2937 12.9651 12.9651 13.9629 13.9629 14.1460 14.1460 k = 0.4896 0.2827-0.0000 ( 1766 PWs) bands (ev): -32.4943 -32.4943 -13.5481 -13.5481 -12.2047 -12.2047 -12.0191 -12.0191 -2.7051 -2.7051 4.2501 4.2501 7.1802 7.1802 7.4252 7.4252 8.1181 8.1181 12.3095 12.3095 12.9633 12.9633 13.9598 13.9598 14.1447 14.1447 k = 0.5000 0.2887-0.0000 ( 1766 PWs) bands (ev): -32.4942 -32.4942 -13.5482 -13.5482 -12.2049 -12.2049 -12.0191 -12.0191 -2.7040 -2.7040 4.2484 4.2484 7.1796 7.1796 7.4243 7.4243 8.1180 8.1180 12.3149 12.3149 12.9627 12.9627 13.9587 13.9587 14.1443 14.1443 k = 0.5000 0.2887-0.0000 ( 1766 PWs) bands (ev): -32.4942 -32.4942 -13.5482 -13.5482 -12.2049 -12.2049 -12.0191 -12.0191 -2.7040 -2.7040 4.2484 4.2484 7.1796 7.1796 7.4243 7.4243 8.1180 8.1180 12.3149 12.3149 12.9627 12.9627 13.9587 13.9587 14.1443 14.1443 k = 0.4940 0.2990-0.0000 ( 1760 PWs) bands (ev): -32.4942 -32.4942 -13.5484 -13.5481 -12.2052 -12.2046 -12.0193 -12.0193 -2.7048 -2.7025 4.2485 4.2511 7.1729 7.1846 7.4093 7.4254 8.1084 8.1385 12.3108 12.3141 12.9498 12.9560 13.9540 13.9601 14.1538 14.1587 k = 0.4881 0.3093-0.0000 ( 1768 PWs) bands (ev): -32.4942 -32.4942 -13.5486 -13.5480 -12.2054 -12.2041 -12.0198 -12.0198 -2.7050 -2.7004 4.2513 4.2567 7.1632 7.1885 7.3836 7.4109 8.1104 8.1677 12.3021 12.3085 12.9186 12.9305 13.9460 13.9578 14.1864 14.1955 k = 0.4821 0.3196-0.0000 ( 1768 PWs) bands (ev): -32.4942 -32.4942 -13.5488 -13.5479 -12.2056 -12.2037 -12.0206 -12.0205 -2.7046 -2.6977 4.2570 4.2650 7.1483 7.1918 7.3519 7.3813 8.1233 8.2032 12.2890 12.2984 12.8726 12.8892 13.9350 13.9517 14.2393 14.2514 k = 0.4762 0.3299-0.0000 ( 1764 PWs) bands (ev): -32.4941 -32.4941 -13.5490 -13.5478 -12.2057 -12.2031 -12.0217 -12.0216 -2.7035 -2.6944 4.2654 4.2761 7.1252 7.1946 7.3197 7.3385 8.1453 8.2429 12.2723 12.2845 12.8156 12.8359 13.9208 13.9415 14.3088 14.3223 k = 0.4702 0.3402-0.0000 ( 1764 PWs) bands (ev): -32.4940 -32.4940 -13.5493 -13.5478 -12.2057 -12.2025 -12.0231 -12.0229 -2.7019 -2.6905 4.2767 4.2899 7.0902 7.1970 7.2849 7.2924 8.1739 8.2849 12.2526 12.2673 12.7509 12.7740 13.9033 13.9273 14.3910 14.4042 k = 0.4643 0.3505-0.0000 ( 1768 PWs) bands (ev): -32.4940 -32.4940 -13.5496 -13.5478 -12.2057 -12.2018 -12.0247 -12.0245 -2.6997 -2.6861 4.2906 4.3064 7.0423 7.1978 7.2241 7.2724 8.2071 8.3281 12.2307 12.2478 12.6816 12.7069 13.8822 13.9087 14.4829 14.4935 k = 0.4583 0.3608-0.0000 ( 1772 PWs) bands (ev): -32.4939 -32.4939 -13.5499 -13.5479 -12.2057 -12.2011 -12.0266 -12.0263 -2.6969 -2.6811 4.3073 4.3256 6.9830 7.1514 7.2037 7.2593 8.2431 8.3716 12.2076 12.2267 12.6097 12.6367 13.8573 13.8857 14.5818 14.5871 k = 0.4524 0.3712-0.0000 ( 1772 PWs) bands (ev): -32.4938 -32.4938 -13.5503 -13.5479 -12.2056 -12.2004 -12.0288 -12.0283 -2.6936 -2.6757 4.3267 4.3474 6.9155 7.0775 7.2054 7.2510 8.2806 8.4149 12.1841 12.2050 12.5369 12.5652 13.8282 13.8581 14.6825 14.6859 k = 0.4464 0.3815-0.0000 ( 1768 PWs) bands (ev): -32.4936 -32.4936 -13.5506 -13.5480 -12.2054 -12.1996 -12.0311 -12.0306 -2.6898 -2.6699 4.3487 4.3717 6.8419 6.9990 7.2076 7.2457 8.3188 8.4574 12.1609 12.1835 12.4644 12.4939 13.7948 13.8257 14.7782 14.7934 k = 0.4405 0.3918-0.0000 ( 1766 PWs) bands (ev): -32.4935 -32.4935 -13.5510 -13.5481 -12.2053 -12.1987 -12.0337 -12.0329 -2.6856 -2.6637 4.3732 4.3986 6.7641 6.9173 7.2098 7.2423 8.3569 8.4988 12.1389 12.1629 12.3931 12.4237 13.7568 13.7884 14.8742 14.9030 k = 0.4345 0.4021-0.0000 ( 1766 PWs) bands (ev): -32.4934 -32.4934 -13.5514 -13.5483 -12.2051 -12.1979 -12.0363 -12.0354 -2.6810 -2.6572 4.4004 4.4279 6.6833 6.8331 7.2119 7.2402 8.3945 8.5389 12.1187 12.1441 12.3239 12.3555 13.7144 13.7464 14.9713 15.0136 k = 0.4286 0.4124-0.0000 ( 1774 PWs) bands (ev): -32.4932 -32.4932 -13.5518 -13.5484 -12.2049 -12.1970 -12.0391 -12.0380 -2.6761 -2.6504 4.4299 4.4595 6.6002 6.7472 7.2140 7.2389 8.4312 8.5776 12.1007 12.1276 12.2572 12.2899 13.6674 13.6998 15.0703 15.1239 k = 0.4226 0.4227-0.0000 ( 1770 PWs) bands (ev): -32.4931 -32.4931 -13.5522 -13.5486 -12.2048 -12.1962 -12.0420 -12.0406 -2.6709 -2.6434 4.4619 4.4934 6.5156 6.6602 7.2160 7.2382 8.4668 8.6147 12.0853 12.1136 12.1940 12.2278 13.6163 13.6487 15.1713 15.2329 k = 0.4167 0.4330-0.0000 ( 1772 PWs) bands (ev): -32.4929 -32.4929 -13.5526 -13.5488 -12.2046 -12.1953 -12.0449 -12.0433 -2.6654 -2.6363 4.4961 4.5294 6.4302 6.5725 7.2179 7.2378 8.5009 8.6499 12.0718 12.1003 12.1370 12.1707 13.5612 13.5936 15.2745 15.3401 k = 0.4107 0.4433-0.0000 ( 1772 PWs) bands (ev): -32.4928 -32.4928 -13.5531 -13.5491 -12.2045 -12.1945 -12.0478 -12.0459 -2.6598 -2.6292 4.5326 4.5675 6.3443 6.4848 7.2196 7.2377 8.5333 8.6832 12.0568 12.0672 12.1075 12.1229 13.5024 13.5348 15.3793 15.4455 k = 0.4048 0.4536-0.0000 ( 1772 PWs) bands (ev): -32.4926 -32.4926 -13.5535 -13.5493 -12.2043 -12.1937 -12.0507 -12.0485 -2.6542 -2.6220 4.5711 4.6074 6.2586 6.3974 7.2212 7.2377 8.5639 8.7145 12.0167 12.0297 12.0956 12.1037 13.4403 13.4726 15.4855 15.5488 k = 0.3988 0.4639-0.0000 ( 1772 PWs) bands (ev): -32.4925 -32.4925 -13.5540 -13.5496 -12.2043 -12.1929 -12.0535 -12.0510 -2.6485 -2.6150 4.6115 4.6489 6.1735 6.3109 7.2227 7.2378 8.5924 8.7436 11.9677 11.9897 12.0900 12.1073 13.3755 13.4076 15.5921 15.6487 k = 0.3929 0.4743-0.0000 ( 1768 PWs) bands (ev): -32.4923 -32.4923 -13.5544 -13.5499 -12.2042 -12.1923 -12.0562 -12.0533 -2.6429 -2.6081 4.6537 4.6919 6.0894 6.2259 7.2240 7.2379 8.6188 8.7704 11.9223 11.9477 12.0959 12.1167 13.3082 13.3401 15.6981 15.7434 k = 0.3869 0.4846-0.0000 ( 1760 PWs) bands (ev): -32.4922 -32.4922 -13.5549 -13.5502 -12.2042 -12.1916 -12.0587 -12.0555 -2.6374 -2.6015 4.6973 4.7360 6.0069 6.1429 7.2251 7.2380 8.6429 8.7948 11.8809 11.9080 12.1092 12.1318 13.2390 13.2708 15.8019 15.8318 k = 0.3810 0.4949-0.0000 ( 1760 PWs) bands (ev): -32.4920 -32.4920 -13.5553 -13.5505 -12.2043 -12.1911 -12.0610 -12.0575 -2.6322 -2.5952 4.7422 4.7808 5.9265 6.0624 7.2260 7.2381 8.6646 8.8167 11.8436 11.8717 12.1288 12.1525 13.1683 13.2000 15.9007 15.9130 k = 0.3750 0.5052-0.0000 ( 1764 PWs) bands (ev): -32.4919 -32.4919 -13.5557 -13.5508 -12.2044 -12.1907 -12.0631 -12.0593 -2.6273 -2.5893 4.7878 4.8258 5.8489 5.9854 7.2267 7.2381 8.6838 8.8360 11.8107 11.8395 12.1545 12.1788 13.0969 13.1284 15.9860 15.9908 k = 0.3690 0.5155-0.0000 ( 1764 PWs) bands (ev): -32.4918 -32.4918 -13.5561 -13.5510 -12.2045 -12.1903 -12.0650 -12.0609 -2.6227 -2.5840 4.8336 4.8703 5.7749 5.9125 7.2273 7.2380 8.7004 8.8527 11.7821 11.8114 12.1858 12.2106 13.0252 13.0566 16.0503 16.0689 k = 0.3631 0.5258-0.0000 ( 1766 PWs) bands (ev): -32.4917 -32.4917 -13.5564 -13.5513 -12.2046 -12.1901 -12.0666 -12.0623 -2.6187 -2.5792 4.8787 4.9134 5.7054 5.8451 7.2277 7.2379 8.7144 8.8668 11.7580 11.7876 12.2222 12.2473 12.9543 12.9856 16.1053 16.1335 k = 0.3571 0.5361-0.0000 ( 1766 PWs) bands (ev): -32.4916 -32.4916 -13.5567 -13.5515 -12.2048 -12.1899 -12.0679 -12.0634 -2.6152 -2.5752 4.9219 4.9535 5.6420 5.7847 7.2279 7.2378 8.7258 8.8783 11.7383 11.7681 12.2628 12.2881 12.8850 12.9163 16.1504 16.1850 k = 0.3512 0.5464-0.0000 ( 1762 PWs) bands (ev): -32.4915 -32.4915 -13.5570 -13.5517 -12.2049 -12.1897 -12.0689 -12.0642 -2.6123 -2.5719 4.9612 4.9889 5.5868 5.7334 7.2280 7.2376 8.7346 8.8871 11.7231 11.7531 12.3061 12.3314 12.8194 12.8507 16.1855 16.2241 k = 0.3452 0.5567-0.0000 ( 1762 PWs) bands (ev): -32.4915 -32.4915 -13.5571 -13.5518 -12.2051 -12.1897 -12.0696 -12.0649 -2.6101 -2.5694 4.9936 5.0171 5.5429 5.6936 7.2281 7.2374 8.7408 8.8934 11.7122 11.7423 12.3486 12.3738 12.7609 12.7923 16.2103 16.2515 k = 0.3393 0.5670-0.0000 ( 1758 PWs) bands (ev): -32.4914 -32.4914 -13.5573 -13.5519 -12.2052 -12.1897 -12.0701 -12.0652 -2.6088 -2.5679 5.0154 5.0354 5.5140 5.6683 7.2281 7.2373 8.7445 8.8971 11.7058 11.7359 12.3833 12.4083 12.7166 12.7482 16.2250 16.2675 k = 0.3333 0.5774-0.0000 ( 1758 PWs) bands (ev): -32.4914 -32.4914 -13.5573 -13.5520 -12.2052 -12.1897 -12.0702 -12.0653 -2.6083 -2.5673 5.0231 5.0417 5.5040 5.6597 7.2281 7.2372 8.7458 8.8983 11.7037 11.7338 12.3978 12.4227 12.6989 12.7307 16.2298 16.2728 k = 0.3333 0.5774-0.0000 ( 1758 PWs) bands (ev): -32.4914 -32.4914 -13.5573 -13.5520 -12.2052 -12.1897 -12.0702 -12.0653 -2.6083 -2.5673 5.0231 5.0417 5.5040 5.6597 7.2281 7.2372 8.7458 8.8983 11.7037 11.7338 12.3978 12.4227 12.6989 12.7307 16.2298 16.2728 k = 0.3273 0.5669-0.0000 ( 1758 PWs) bands (ev): -32.4914 -32.4914 -13.5573 -13.5519 -12.2052 -12.1897 -12.0701 -12.0652 -2.6088 -2.5679 5.0154 5.0354 5.5142 5.6685 7.2281 7.2373 8.7445 8.8970 11.7058 11.7360 12.3820 12.4071 12.7179 12.7496 16.2250 16.2675 k = 0.3212 0.5564-0.0000 ( 1762 PWs) bands (ev): -32.4915 -32.4915 -13.5571 -13.5518 -12.2050 -12.1896 -12.0697 -12.0649 -2.6104 -2.5697 4.9945 5.0179 5.5425 5.6934 7.2282 7.2376 8.7409 8.8934 11.7123 11.7424 12.3422 12.3673 12.7674 12.7990 16.2109 16.2518 k = 0.3152 0.5459-0.0000 ( 1762 PWs) bands (ev): -32.4916 -32.4915 -13.5569 -13.5516 -12.2047 -12.1895 -12.0690 -12.0643 -2.6131 -2.5727 4.9650 4.9923 5.5846 5.7316 7.2285 7.2381 8.7349 8.8873 11.7231 11.7530 12.2906 12.3155 12.8349 12.8666 16.1883 16.2256 k = 0.3091 0.5354-0.0000 ( 1768 PWs) bands (ev): -32.4917 -32.4916 -13.5565 -13.5513 -12.2043 -12.1893 -12.0681 -12.0636 -2.6171 -2.5770 4.9309 4.9618 5.6363 5.7798 7.2291 7.2389 8.7266 8.8790 11.7379 11.7677 12.2347 12.2591 12.9126 12.9447 16.1575 16.1868 k = 0.3030 0.5249-0.0000 ( 1768 PWs) bands (ev): -32.4918 -32.4918 -13.5560 -13.5508 -12.2036 -12.1890 -12.0670 -12.0626 -2.6222 -2.5828 4.8954 4.9290 5.6946 5.8354 7.2299 7.2402 8.7162 8.8685 11.7566 11.7862 12.1780 12.2017 12.9965 13.0292 16.1187 16.1259 k = 0.2970 0.5144-0.0000 ( 1760 PWs) bands (ev): -32.4919 -32.4919 -13.5553 -13.5503 -12.2028 -12.1884 -12.0657 -12.0615 -2.6287 -2.5899 4.8603 4.8958 5.7576 5.8966 7.2311 7.2419 8.7036 8.8558 11.7792 11.8084 12.1225 12.1451 13.0844 13.1180 16.0251 16.0663 k = 0.2909 0.5039-0.0000 ( 1760 PWs) bands (ev): -32.4921 -32.4921 -13.5545 -13.5496 -12.2017 -12.1878 -12.0643 -12.0603 -2.6366 -2.5986 4.8270 4.8636 5.8239 5.9619 7.2327 7.2441 8.6890 8.8411 11.8054 11.8339 12.0694 12.0904 13.1747 13.2091 15.8947 15.9555 k = 0.2848 0.4934-0.0000 ( 1760 PWs) bands (ev): -32.4923 -32.4923 -13.5536 -13.5487 -12.2004 -12.1869 -12.0627 -12.0590 -2.6458 -2.6087 4.7964 4.8335 5.8927 6.0304 7.2349 7.2469 8.6725 8.8242 11.8349 11.8621 12.0198 12.0385 13.2658 13.3014 15.7536 15.8117 k = 0.2788 0.4829-0.0000 ( 1768 PWs) bands (ev): -32.4926 -32.4926 -13.5525 -13.5478 -12.1988 -12.1858 -12.0610 -12.0575 -2.6565 -2.6203 4.7688 4.8060 5.9633 6.1012 7.2376 7.2505 8.6540 8.8054 11.8673 11.8906 11.9765 11.9900 13.3567 13.3933 15.6092 15.6641 k = 0.2727 0.4724-0.0000 ( 1764 PWs) bands (ev): -32.4929 -32.4929 -13.5512 -13.5466 -12.1970 -12.1844 -12.0592 -12.0559 -2.6687 -2.6335 4.7449 4.7817 6.0354 6.1739 7.2409 7.2548 8.6338 8.7848 11.8996 11.9017 11.9482 11.9573 13.4458 13.4836 15.4646 15.5167 k = 0.2667 0.4619-0.0000 ( 1768 PWs) bands (ev): -32.4932 -32.4932 -13.5498 -13.5453 -12.1949 -12.1828 -12.0573 -12.0543 -2.6822 -2.6482 4.7248 4.7610 6.1084 6.2480 7.2449 7.2599 8.6118 8.7622 11.8746 11.8940 11.9507 11.9830 13.5318 13.5707 15.3220 15.3712 k = 0.2606 0.4514-0.0000 ( 1762 PWs) bands (ev): -32.4935 -32.4935 -13.5482 -13.5439 -12.1924 -12.1809 -12.0553 -12.0526 -2.6973 -2.6644 4.7087 4.7440 6.1821 6.3231 7.2496 7.2659 8.5881 8.7378 11.8409 11.8585 11.9898 12.0221 13.6132 13.6527 15.1831 15.2292 k = 0.2545 0.4409-0.0000 ( 1754 PWs) bands (ev): -32.4939 -32.4939 -13.5464 -13.5422 -12.1897 -12.1787 -12.0533 -12.0508 -2.7137 -2.6821 4.6968 4.7310 6.2561 6.3989 7.2552 7.2729 8.5629 8.7118 11.8095 11.8246 12.0339 12.0656 13.6878 13.7276 15.0497 15.0922 k = 0.2485 0.4304-0.0000 ( 1754 PWs) bands (ev): -32.4943 -32.4943 -13.5445 -13.5404 -12.1867 -12.1763 -12.0512 -12.0490 -2.7316 -2.7013 4.6891 4.7221 6.3302 6.4750 7.2615 7.2809 8.5361 8.6842 11.7817 11.7942 12.0808 12.1121 13.7536 13.7926 14.9240 14.9618 k = 0.2424 0.4199-0.0000 ( 1754 PWs) bands (ev): -32.4948 -32.4948 -13.5424 -13.5385 -12.1834 -12.1735 -12.0491 -12.0472 -2.7509 -2.7219 4.6857 4.7174 6.4040 6.5512 7.2687 7.2900 8.5080 8.6550 11.7579 11.7678 12.1301 12.1611 13.8077 13.8442 14.8090 14.8402 k = 0.2364 0.4094-0.0000 ( 1750 PWs) bands (ev): -32.4953 -32.4953 -13.5401 -13.5363 -12.1797 -12.1704 -12.0470 -12.0453 -2.7715 -2.7439 4.6867 4.7169 6.4774 6.6272 7.2768 7.3003 8.4787 8.6245 11.7384 11.7456 12.1814 12.2121 13.8468 13.8781 14.7084 14.7302 k = 0.2303 0.3989-0.0000 ( 1750 PWs) bands (ev): -32.4958 -32.4958 -13.5376 -13.5341 -12.1758 -12.1670 -12.0450 -12.0434 -2.7934 -2.7672 4.6919 4.7206 6.5499 6.7027 7.2858 7.3118 8.4484 8.5928 11.7231 11.7275 12.2344 12.2649 13.8667 13.8893 14.6262 14.6351 k = 0.2242 0.3884-0.0000 ( 1750 PWs) bands (ev): -32.4963 -32.4963 -13.5350 -13.5316 -12.1715 -12.1634 -12.0429 -12.0416 -2.8166 -2.7917 4.7013 4.7286 6.6214 6.7775 7.2957 7.3246 8.4171 8.5601 11.7121 11.7136 12.2890 12.3193 13.8639 13.8744 14.5581 14.5653 k = 0.2182 0.3779-0.0000 ( 1748 PWs) bands (ev): -32.4969 -32.4969 -13.5322 -13.5290 -12.1670 -12.1594 -12.0408 -12.0397 -2.8409 -2.8175 4.7150 4.7407 6.6914 6.8512 7.3065 7.3387 8.3852 8.5265 11.7038 11.7053 12.3449 12.3750 13.8340 13.8369 14.5000 14.5247 k = 0.2121 0.3674-0.0000 ( 1742 PWs) bands (ev): -32.4975 -32.4975 -13.5293 -13.5263 -12.1622 -12.1551 -12.0387 -12.0378 -2.8663 -2.8443 4.7327 4.7569 6.7596 6.9235 7.3182 7.3542 8.3528 8.4924 11.6982 11.7027 12.4019 12.4318 13.7732 13.7880 14.4580 14.4989 k = 0.2061 0.3569-0.0000 ( 1742 PWs) bands (ev): -32.4981 -32.4981 -13.5263 -13.5234 -12.1571 -12.1506 -12.0367 -12.0360 -2.8927 -2.8721 4.7545 4.7771 6.8257 6.9941 7.3307 7.3711 8.3202 8.4578 11.6968 11.7043 12.4596 12.4893 13.6987 13.7229 14.4265 14.4804 k = 0.2000 0.3464-0.0000 ( 1746 PWs) bands (ev): -32.4988 -32.4988 -13.5231 -13.5205 -12.1518 -12.1457 -12.0346 -12.0341 -2.9201 -2.9008 4.7801 4.8012 6.8893 7.0627 7.3441 7.3896 8.2877 8.4231 11.6994 11.7099 12.5179 12.5474 13.6169 13.6477 14.3991 14.4632 k = 0.1939 0.3359-0.0000 ( 1746 PWs) bands (ev): -32.4994 -32.4994 -13.5198 -13.5173 -12.1462 -12.1407 -12.0326 -12.0323 -2.9482 -2.9303 4.8095 4.8291 6.9501 7.1289 7.3582 7.4095 8.2555 8.3886 11.7061 11.7195 12.5765 12.6058 13.5319 13.5674 14.3711 14.4429 k = 0.1879 0.3254-0.0000 ( 1738 PWs) bands (ev): -32.5001 -32.5001 -13.5165 -13.5141 -12.1403 -12.1353 -12.0307 -12.0305 -2.9771 -2.9605 4.8425 4.8606 7.0078 7.1924 7.3731 7.4308 8.2242 8.3546 11.7168 11.7331 12.6351 12.6642 13.4465 13.4852 14.3393 14.4171 k = 0.1818 0.3149-0.0000 ( 1744 PWs) bands (ev): -32.5008 -32.5008 -13.5130 -13.5108 -12.1343 -12.1298 -12.0287 -12.0287 -3.0066 -2.9913 4.8789 4.8955 7.0619 7.2527 7.3885 7.4536 8.1939 8.3213 11.7316 11.7506 12.6934 12.7223 13.3623 13.4033 14.3021 14.3845 k = 0.1758 0.3044-0.0000 ( 1744 PWs) bands (ev): -32.5015 -32.5015 -13.5095 -13.5075 -12.1281 -12.1241 -12.0270 -12.0268 -3.0366 -3.0226 4.9185 4.9336 7.1124 7.3095 7.4044 7.4776 8.1652 8.2891 11.7504 11.7720 12.7513 12.7799 13.2803 13.3230 14.2589 14.3447 k = 0.1697 0.2939-0.0000 ( 1748 PWs) bands (ev): -32.5023 -32.5023 -13.5059 -13.5041 -12.1217 -12.1182 -12.0252 -12.0249 -3.0670 -3.0542 4.9610 4.9748 7.1591 7.3624 7.4207 7.5025 8.1385 8.2584 11.7733 11.7973 12.8084 12.8368 13.2009 13.2447 14.2096 14.2979 k = 0.1636 0.2834-0.0000 ( 1748 PWs) bands (ev): -32.5030 -32.5030 -13.5023 -13.5006 -12.1152 -12.1121 -12.0234 -12.0230 -3.0977 -3.0860 5.0063 5.0188 7.2020 7.4107 7.4377 7.5281 8.1143 8.2295 11.8003 11.8264 12.8642 12.8925 13.1243 13.1687 14.1548 14.2448 k = 0.1576 0.2729-0.0000 ( 1746 PWs) bands (ev): -32.5038 -32.5038 -13.4986 -13.4971 -12.1086 -12.1059 -12.0217 -12.0211 -3.1285 -3.1179 5.0540 5.0653 7.2413 7.4475 7.4616 7.5540 8.0930 8.2026 11.8314 11.8594 12.9176 12.9465 13.0511 13.0951 14.0955 14.1863 k = 0.1515 0.2624-0.0000 ( 1746 PWs) bands (ev): -32.5045 -32.5045 -13.4949 -13.4936 -12.1020 -12.0997 -12.0199 -12.0192 -3.1594 -3.1498 5.1039 5.1140 7.2770 7.4657 7.4993 7.5796 8.0751 8.1782 11.8668 11.8963 12.9522 12.9911 12.9970 13.0307 14.0328 14.1236 k = 0.1455 0.2519-0.0000 ( 1746 PWs) bands (ev): -32.5053 -32.5053 -13.4913 -13.4900 -12.0953 -12.0934 -12.0180 -12.0173 -3.1902 -3.1816 5.1556 5.1646 7.3095 7.4806 7.5353 7.6045 8.0608 8.1565 11.9064 11.9372 12.8974 12.9439 13.0317 13.0569 13.9682 14.0581 k = 0.1394 0.2414-0.0000 ( 1746 PWs) bands (ev): -32.5060 -32.5060 -13.4876 -13.4865 -12.0887 -12.0871 -12.0162 -12.0153 -3.2208 -3.2132 5.2087 5.2167 7.3391 7.4938 7.5679 7.6285 8.0502 8.1376 11.9502 11.9820 12.8268 12.8721 13.0805 13.1055 13.9033 13.9913 k = 0.1333 0.2309-0.0000 ( 1744 PWs) bands (ev): -32.5068 -32.5068 -13.4840 -13.4830 -12.0821 -12.0809 -12.0142 -12.0133 -3.2511 -3.2444 5.2630 5.2700 7.3661 7.5054 7.5975 7.6513 8.0434 8.1216 11.9981 12.0307 12.7542 12.7977 13.1287 13.1532 13.8396 13.9249 k = 0.1273 0.2204-0.0000 ( 1742 PWs) bands (ev): -32.5075 -32.5075 -13.4805 -13.4796 -12.0757 -12.0748 -12.0121 -12.0111 -3.2810 -3.2751 5.3179 5.3241 7.3907 7.5152 7.6246 7.6728 8.0398 8.1086 12.0499 12.0830 12.6797 12.7208 13.1751 13.1989 13.7788 13.8604 k = 0.1212 0.2099-0.0000 ( 1740 PWs) bands (ev): -32.5082 -32.5082 -13.4770 -13.4762 -12.0695 -12.0689 -12.0099 -12.0089 -3.3104 -3.3052 5.3731 5.3785 7.4134 7.5235 7.6501 7.6933 8.0390 8.0983 12.1051 12.1384 12.6031 12.6411 13.2194 13.2425 13.7221 13.7992 k = 0.1152 0.1994-0.0000 ( 1744 PWs) bands (ev): -32.5089 -32.5089 -13.4736 -13.4729 -12.0637 -12.0633 -12.0075 -12.0065 -3.3391 -3.3346 5.4281 5.4327 7.4345 7.5305 7.6745 7.7128 8.0402 8.0905 12.1619 12.1956 12.5252 12.5592 13.2615 13.2837 13.6708 13.7425 k = 0.1091 0.1890-0.0000 ( 1744 PWs) bands (ev): -32.5096 -32.5096 -13.4703 -13.4697 -12.0582 -12.0580 -12.0049 -12.0038 -3.3671 -3.3632 5.4823 5.4862 7.4544 7.5368 7.6984 7.7318 8.0429 8.0848 12.2150 12.2493 12.4509 12.4799 13.3013 13.3225 13.6255 13.6912 k = 0.1030 0.1785-0.0000 ( 1748 PWs) bands (ev): -32.5103 -32.5103 -13.4671 -13.4666 -12.0531 -12.0531 -12.0020 -12.0010 -3.3942 -3.3910 5.5353 5.5387 7.4735 7.5432 7.7220 7.7506 8.0464 8.0808 12.2398 12.2741 12.4045 12.4286 13.3387 13.3586 13.5866 13.6457 k = 0.0970 0.1680-0.0000 ( 1748 PWs) bands (ev): -32.5110 -32.5110 -13.4641 -13.4636 -12.0486 -12.0485 -11.9989 -11.9979 -3.4204 -3.4176 5.5866 5.5895 7.4922 7.5502 7.7456 7.7694 8.0501 8.0781 12.1944 12.2231 12.4277 12.4522 13.3736 13.3919 13.5542 13.6063 k = 0.0909 0.1575-0.0000 ( 1748 PWs) bands (ev): -32.5116 -32.5116 -13.4611 -13.4608 -12.0446 -12.0444 -11.9955 -11.9946 -3.4455 -3.4432 5.6358 5.6381 7.5111 7.5585 7.7693 7.7885 8.0539 8.0765 12.1093 12.1326 12.4903 12.5152 13.4060 13.4219 13.5282 13.5728 k = 0.0848 0.1470-0.0000 ( 1747 PWs) bands (ev): -32.5122 -32.5122 -13.4583 -13.4580 -12.0410 -12.0408 -11.9918 -11.9910 -3.4695 -3.4676 5.6823 5.6842 7.5303 7.5684 7.7931 7.8081 8.0574 8.0755 12.0124 12.0312 12.5649 12.5890 13.4360 13.4475 13.5095 13.5448 k = 0.0788 0.1365-0.0000 ( 1747 PWs) bands (ev): -32.5128 -32.5128 -13.4557 -13.4555 -12.0380 -12.0378 -11.9880 -11.9873 -3.4922 -3.4907 5.7258 5.7274 7.5501 7.5801 7.8172 7.8283 8.0606 8.0751 11.9108 11.9258 12.6446 12.6676 13.4631 13.4634 13.5029 13.5220 k = 0.0727 0.1260-0.0000 ( 1747 PWs) bands (ev): -32.5133 -32.5133 -13.4532 -13.4530 -12.0354 -12.0352 -11.9840 -11.9834 -3.5136 -3.5125 5.7660 5.7673 7.5705 7.5936 7.8415 7.8492 8.0635 8.0751 11.8073 11.8191 12.7272 12.7488 13.4622 13.4876 13.5042 13.5142 k = 0.0667 0.1155-0.0000 ( 1751 PWs) bands (ev): -32.5138 -32.5138 -13.4509 -13.4508 -12.0332 -12.0330 -11.9801 -11.9796 -3.5337 -3.5327 5.8026 5.8036 7.5914 7.6086 7.8663 7.8711 8.0660 8.0753 11.7038 11.7130 12.8112 12.8312 13.4557 13.4874 13.5123 13.5321 k = 0.0606 0.1050-0.0000 ( 1751 PWs) bands (ev): -32.5143 -32.5143 -13.4488 -13.4487 -12.0313 -12.0312 -11.9762 -11.9758 -3.5522 -3.5515 5.8355 5.8363 7.6123 7.6247 7.8915 7.8939 8.0682 8.0758 11.6019 11.6088 12.8953 12.9136 13.4499 13.4762 13.5323 13.5497 k = 0.0545 0.0945-0.0000 ( 1751 PWs) bands (ev): -32.5147 -32.5147 -13.4468 -13.4467 -12.0298 -12.0297 -11.9724 -11.9721 -3.5692 -3.5687 5.8646 5.8652 7.6328 7.6414 7.9171 7.9176 8.0703 8.0764 11.5031 11.5082 12.9784 12.9949 13.4455 13.4674 13.5502 13.5655 k = 0.0485 0.0840-0.0000 ( 1751 PWs) bands (ev): -32.5151 -32.5151 -13.4451 -13.4450 -12.0285 -12.0284 -11.9688 -11.9686 -3.5846 -3.5842 5.8900 5.8904 7.6521 7.6578 7.9421 7.9430 8.0721 8.0772 11.4089 11.4125 13.0592 13.0738 13.4427 13.4606 13.5660 13.5793 k = 0.0424 0.0735-0.0000 ( 1755 PWs) bands (ev): -32.5155 -32.5155 -13.4435 -13.4435 -12.0274 -12.0273 -11.9656 -11.9654 -3.5983 -3.5981 5.9117 5.9120 7.6699 7.6735 7.9671 7.9688 8.0739 8.0782 11.3207 11.3232 13.1361 13.1487 13.4412 13.4557 13.5794 13.5907 k = 0.0364 0.0630-0.0000 ( 1759 PWs) bands (ev): -32.5158 -32.5158 -13.4422 -13.4421 -12.0265 -12.0265 -11.9627 -11.9626 -3.6103 -3.6102 5.9299 5.9301 7.6857 7.6877 7.9919 7.9940 8.0756 8.0791 11.2402 11.2417 13.2075 13.2181 13.4408 13.4523 13.5904 13.5996 k = 0.0303 0.0525-0.0000 ( 1757 PWs) bands (ev): -32.5160 -32.5160 -13.4410 -13.4410 -12.0258 -12.0258 -11.9601 -11.9600 -3.6206 -3.6205 5.9449 5.9451 7.6991 7.7002 8.0157 8.0178 8.0773 8.0802 11.1687 11.1696 13.2716 13.2801 13.4415 13.4503 13.5988 13.6057 k = 0.0242 0.0420-0.0000 ( 1757 PWs) bands (ev): -32.5162 -32.5162 -13.4400 -13.4400 -12.0253 -12.0252 -11.9580 -11.9579 -3.6290 -3.6290 5.9569 5.9569 7.7100 7.7105 8.0373 8.0392 8.0790 8.0812 11.1076 11.1081 13.3264 13.3327 13.4434 13.4497 13.6044 13.6088 k = 0.0182 0.0315-0.0000 ( 1753 PWs) bands (ev): -32.5164 -32.5164 -13.4393 -13.4393 -12.0248 -12.0248 -11.9563 -11.9563 -3.6356 -3.6356 5.9659 5.9659 7.7184 7.7186 8.0554 8.0569 8.0808 8.0824 11.0585 11.0587 13.3695 13.3734 13.4473 13.4512 13.6072 13.6093 k = 0.0121 0.0210-0.0000 ( 1757 PWs) bands (ev): -32.5165 -32.5165 -13.4388 -13.4388 -12.0246 -12.0245 -11.9551 -11.9551 -3.6403 -3.6403 5.9722 5.9722 7.7243 7.7244 8.0685 8.0693 8.0832 8.0840 11.0225 11.0225 13.3983 13.3999 13.4539 13.4554 13.6077 13.6084 k = 0.0061 0.0105-0.0000 ( 1757 PWs) bands (ev): -32.5166 -32.5166 -13.4385 -13.4385 -12.0244 -12.0244 -11.9543 -11.9543 -3.6432 -3.6432 5.9759 5.9759 7.7278 7.7278 8.0752 8.0753 8.0864 8.0866 11.0004 11.0004 13.4125 13.4127 13.4614 13.4616 13.6073 13.6073 k = 0.0000 0.0000 0.0000 ( 1749 PWs) bands (ev): -32.5166 -32.5166 -13.4383 -13.4383 -12.0243 -12.0243 -11.9541 -11.9541 -3.6441 -3.6441 5.9772 5.9772 7.7290 7.7290 8.0768 8.0768 8.0881 8.0881 10.9930 10.9930 13.4163 13.4163 13.4647 13.4647 13.6069 13.6069 k = 0.0000 0.0000 0.0000 ( 1749 PWs) bands (ev): -32.5166 -32.5166 -13.4383 -13.4383 -12.0243 -12.0243 -11.9541 -11.9541 -3.6441 -3.6441 5.9772 5.9772 7.7290 7.7290 8.0768 8.0768 8.0881 8.0881 10.9930 10.9930 13.4163 13.4163 13.4647 13.4647 13.6069 13.6069 k = 0.0000 0.0000 0.0120 ( 1749 PWs) bands (ev): -32.5166 -32.5166 -13.4384 -13.4384 -12.0245 -12.0245 -11.9540 -11.9540 -3.6430 -3.6430 5.9701 5.9701 7.7320 7.7320 8.0797 8.0797 8.0884 8.0890 10.9955 10.9955 13.3801 13.3801 13.4054 13.4543 13.6414 13.6414 k = 0.0000 0.0000 0.0240 ( 1761 PWs) bands (ev): -32.5166 -32.5166 -13.4387 -13.4387 -12.0253 -12.0253 -11.9540 -11.9540 -3.6397 -3.6397 5.9493 5.9493 7.7408 7.7408 8.0884 8.0884 8.0900 8.0911 11.0031 11.0031 13.3062 13.3062 13.3229 13.3850 13.7102 13.7102 k = 0.0000 0.0000 0.0361 ( 1761 PWs) bands (ev): -32.5165 -32.5165 -13.4392 -13.4392 -12.0264 -12.0264 -11.9538 -11.9538 -3.6342 -3.6342 5.9155 5.9155 7.7544 7.7544 8.0927 8.0945 8.1031 8.1031 11.0157 11.0157 13.2217 13.2217 13.2338 13.2991 13.7861 13.7861 k = 0.0000 0.0000 0.0481 ( 1761 PWs) bands (ev): -32.5164 -32.5164 -13.4398 -13.4398 -12.0280 -12.0280 -11.9537 -11.9537 -3.6266 -3.6266 5.8698 5.8698 7.7714 7.7714 8.0966 8.0990 8.1240 8.1240 11.0334 11.0334 13.1336 13.1336 13.1423 13.2085 13.8617 13.8617 k = 0.0000 0.0000 0.0601 ( 1773 PWs) bands (ev): -32.5163 -32.5163 -13.4406 -13.4406 -12.0300 -12.0300 -11.9534 -11.9534 -3.6168 -3.6168 5.8135 5.8135 7.7905 7.7905 8.1017 8.1046 8.1513 8.1513 11.0561 11.0561 13.0442 13.0442 13.0499 13.1162 13.9343 13.9344 k = 0.0000 0.0000 0.0721 ( 1750 PWs) bands (ev): -32.5161 -32.5161 -13.4416 -13.4416 -12.0325 -12.0325 -11.9531 -11.9531 -3.6050 -3.6050 5.7482 5.7482 7.8105 7.8105 8.1079 8.1115 8.1849 8.1849 11.0839 11.0839 12.9549 12.9549 12.9576 13.0237 14.0026 14.0026 k = 0.0000 0.0000 0.0842 ( 1744 PWs) bands (ev): -32.5160 -32.5160 -13.4427 -13.4427 -12.0353 -12.0353 -11.9528 -11.9528 -3.5911 -3.5911 5.6752 5.6752 7.8303 7.8303 8.1153 8.1194 8.2243 8.2243 11.1167 11.1167 12.8659 12.8660 12.8660 12.9317 14.0652 14.0653 k = 0.0000 0.0000 0.0962 ( 1744 PWs) bands (ev): -32.5158 -32.5158 -13.4440 -13.4440 -12.0385 -12.0385 -11.9524 -11.9524 -3.5752 -3.5752 5.5957 5.5957 7.8496 7.8496 8.1237 8.1284 8.2689 8.2689 11.1546 11.1546 12.7753 12.7783 12.7783 12.8407 14.1213 14.1213 k = 0.0000 0.0000 0.1082 ( 1738 PWs) bands (ev): -32.5156 -32.5156 -13.4455 -13.4455 -12.0421 -12.0421 -11.9520 -11.9520 -3.5574 -3.5574 5.5109 5.5109 7.8682 7.8682 8.1332 8.1384 8.3178 8.3178 11.1975 11.1975 12.6860 12.6919 12.6919 12.7511 14.1700 14.1700 k = 0.0000 0.0000 0.1202 ( 1738 PWs) bands (ev): -32.5153 -32.5153 -13.4471 -13.4471 -12.0460 -12.0460 -11.9515 -11.9515 -3.5378 -3.5378 5.4219 5.4219 7.8861 7.8861 8.1436 8.1494 8.3700 8.3700 11.2454 11.2454 12.5985 12.6073 12.6073 12.6631 14.2106 14.2106 k = 0.0000 0.0000 0.1323 ( 1738 PWs) bands (ev): -32.5151 -32.5151 -13.4488 -13.4488 -12.0502 -12.0502 -11.9510 -11.9510 -3.5164 -3.5164 5.3294 5.3294 7.9034 7.9034 8.1550 8.1614 8.4246 8.4246 11.2984 11.2984 12.5129 12.5247 12.5247 12.5772 14.2425 14.2426 k = 0.0000 0.0000 0.1443 ( 1738 PWs) bands (ev): -32.5148 -32.5148 -13.4507 -13.4507 -12.0547 -12.0547 -11.9505 -11.9505 -3.4933 -3.4933 5.2343 5.2343 7.9204 7.9204 8.1673 8.1742 8.4809 8.4809 11.3563 11.3563 12.4295 12.4444 12.4444 12.4934 14.2655 14.2655 k = 0.0000 0.0000 0.1563 ( 1744 PWs) bands (ev): -32.5145 -32.5145 -13.4528 -13.4528 -12.0594 -12.0594 -11.9499 -11.9499 -3.4687 -3.4687 5.1373 5.1373 7.9371 7.9371 8.1804 8.1878 8.5381 8.5381 11.4192 11.4192 12.3486 12.3665 12.3665 12.4120 14.2792 14.2792 k = 0.0000 0.0000 0.1683 ( 1756 PWs) bands (ev): -32.5142 -32.5142 -13.4550 -13.4550 -12.0644 -12.0644 -11.9494 -11.9494 -3.4426 -3.4426 5.0390 5.0390 7.9537 7.9537 8.1942 8.2021 8.5957 8.5957 11.4870 11.4870 12.2702 12.2913 12.2913 12.3333 14.2837 14.2837 k = 0.0000 0.0000 0.1804 ( 1756 PWs) bands (ev): -32.5139 -32.5139 -13.4572 -13.4572 -12.0695 -12.0695 -11.9487 -11.9487 -3.4152 -3.4152 4.9400 4.9400 7.9702 7.9702 8.2087 8.2171 8.6532 8.6532 11.5597 11.5597 12.1947 12.2189 12.2189 12.2573 14.2792 14.2792 k = 0.0000 0.0000 0.1924 ( 1762 PWs) bands (ev): -32.5136 -32.5136 -13.4596 -13.4596 -12.0747 -12.0747 -11.9481 -11.9481 -3.3866 -3.3866 4.8406 4.8406 7.9867 7.9867 8.2238 8.2327 8.7103 8.7103 11.6372 11.6372 12.1221 12.1495 12.1495 12.1842 14.2661 14.2661 k = 0.0000 0.0000 0.2044 ( 1762 PWs) bands (ev): -32.5132 -32.5132 -13.4620 -13.4620 -12.0801 -12.0801 -11.9475 -11.9475 -3.3569 -3.3569 4.7414 4.7414 8.0032 8.0032 8.2394 8.2487 8.7665 8.7665 11.7194 11.7194 12.0525 12.0833 12.0833 12.1141 14.2449 14.2449 k = 0.0000 0.0000 0.2164 ( 1762 PWs) bands (ev): -32.5129 -32.5129 -13.4645 -13.4645 -12.0855 -12.0855 -11.9468 -11.9468 -3.3263 -3.3263 4.6429 4.6429 8.0197 8.0197 8.2554 8.2651 8.8217 8.8217 11.8061 11.8061 11.9862 12.0206 12.0206 12.0472 14.2164 14.2164 k = 0.0000 0.0000 0.2285 ( 1762 PWs) bands (ev): -32.5125 -32.5125 -13.4671 -13.4671 -12.0909 -12.0909 -11.9461 -11.9461 -3.2950 -3.2950 4.5453 4.5453 8.0362 8.0362 8.2718 8.2818 8.8756 8.8756 11.8950 11.8950 11.9231 11.9635 11.9635 11.9835 14.1814 14.1814 k = 0.0000 0.0000 0.2405 ( 1762 PWs) bands (ev): -32.5122 -32.5122 -13.4697 -13.4697 -12.0964 -12.0964 -11.9454 -11.9454 -3.2630 -3.2630 4.4490 4.4490 8.0526 8.0526 8.2883 8.2986 8.9281 8.9281 11.8635 11.9002 11.9002 11.9231 11.9981 11.9981 14.1405 14.1406 k = 0.0000 0.0000 0.2525 ( 1762 PWs) bands (ev): -32.5118 -32.5118 -13.4723 -13.4723 -12.1018 -12.1018 -11.9447 -11.9447 -3.2305 -3.2305 4.3544 4.3544 8.0688 8.0688 8.3050 8.3156 8.9790 8.9790 11.8073 11.8487 11.8487 11.8661 12.0972 12.0972 14.0949 14.0949 k = 0.0000 0.0000 0.2645 ( 1762 PWs) bands (ev): -32.5115 -32.5115 -13.4749 -13.4749 -12.1072 -12.1072 -11.9440 -11.9440 -3.1978 -3.1978 4.2619 4.2619 8.0849 8.0849 8.3217 8.3325 9.0282 9.0282 11.7547 11.7995 11.7995 11.8125 12.2018 12.2018 14.0452 14.0452 k = 0.0000 0.0000 0.2766 ( 1762 PWs) bands (ev): -32.5111 -32.5111 -13.4776 -13.4776 -12.1124 -12.1124 -11.9433 -11.9433 -3.1650 -3.1650 4.1718 4.1718 8.1007 8.1007 8.3383 8.3492 9.0756 9.0756 11.7056 11.7536 11.7536 11.7624 12.3109 12.3109 13.9924 13.9924 k = 0.0000 0.0000 0.2886 ( 1774 PWs) bands (ev): -32.5108 -32.5108 -13.4802 -13.4802 -12.1176 -12.1176 -11.9427 -11.9427 -3.1323 -3.1323 4.0842 4.0842 8.1161 8.1161 8.3547 8.3657 9.1210 9.1210 11.6602 11.7111 11.7111 11.7158 12.4241 12.4241 13.9373 13.9373 k = 0.0000 0.0000 0.3006 ( 1762 PWs) bands (ev): -32.5104 -32.5104 -13.4828 -13.4828 -12.1226 -12.1226 -11.9420 -11.9420 -3.0999 -3.0999 3.9997 3.9997 8.1311 8.1311 8.3709 8.3819 9.1645 9.1645 11.6184 11.6721 11.6721 11.6726 12.5412 12.5412 13.8807 13.8807 k = 0.0000 0.0000 0.3126 ( 1762 PWs) bands (ev): -32.5101 -32.5101 -13.4853 -13.4853 -12.1274 -12.1274 -11.9414 -11.9414 -3.0680 -3.0680 3.9185 3.9185 8.1456 8.1456 8.3866 8.3975 9.2058 9.2058 11.5801 11.6328 11.6365 11.6365 12.6620 12.6620 13.8233 13.8233 k = 0.0000 0.0000 0.3247 ( 1768 PWs) bands (ev): -32.5098 -32.5098 -13.4878 -13.4878 -12.1320 -12.1320 -11.9408 -11.9408 -3.0369 -3.0369 3.8408 3.8408 8.1596 8.1596 8.4019 8.4126 9.2449 9.2449 11.5455 11.5963 11.6043 11.6043 12.7864 12.7864 13.7659 13.7659 k = 0.0000 0.0000 0.3367 ( 1774 PWs) bands (ev): -32.5095 -32.5095 -13.4902 -13.4902 -12.1364 -12.1364 -11.9402 -11.9402 -3.0066 -3.0066 3.7670 3.7670 8.1729 8.1729 8.4165 8.4270 9.2817 9.2817 11.5144 11.5632 11.5754 11.5754 12.9139 12.9139 13.7091 13.7091 k = 0.0000 0.0000 0.3487 ( 1768 PWs) bands (ev): -32.5092 -32.5092 -13.4924 -13.4924 -12.1406 -12.1406 -11.9396 -11.9396 -2.9775 -2.9775 3.6973 3.6973 8.1855 8.1855 8.4305 8.4407 9.3163 9.3163 11.4867 11.5333 11.5497 11.5497 13.0446 13.0446 13.6538 13.6538 k = 0.0000 0.0000 0.3607 ( 1768 PWs) bands (ev): -32.5089 -32.5089 -13.4946 -13.4946 -12.1444 -12.1444 -11.9391 -11.9391 -2.9497 -2.9497 3.6320 3.6320 8.1973 8.1973 8.4437 8.4535 9.3484 9.3484 11.4623 11.5064 11.5272 11.5272 13.1779 13.1779 13.6006 13.6006 k = 0.0000 0.0000 0.3728 ( 1768 PWs) bands (ev): -32.5087 -32.5087 -13.4966 -13.4966 -12.1480 -12.1480 -11.9386 -11.9386 -2.9235 -2.9235 3.5714 3.5714 8.2083 8.2083 8.4561 8.4653 9.3780 9.3780 11.4412 11.4825 11.5075 11.5075 13.3130 13.3130 13.5506 13.5506 k = 0.0000 0.0000 0.3848 ( 1768 PWs) bands (ev): -32.5084 -32.5084 -13.4985 -13.4985 -12.1514 -12.1514 -11.9381 -11.9381 -2.8990 -2.8990 3.5157 3.5157 8.2183 8.2183 8.4676 8.4762 9.4050 9.4050 11.4231 11.4614 11.4906 11.4906 13.4421 13.4421 13.5121 13.5121 k = 0.0000 0.0000 0.3968 ( 1762 PWs) bands (ev): -32.5082 -32.5082 -13.5002 -13.5002 -12.1543 -12.1543 -11.9377 -11.9377 -2.8765 -2.8765 3.4651 3.4651 8.2275 8.2275 8.4781 8.4860 9.4294 9.4294 11.4079 11.4429 11.4763 11.4763 13.4492 13.4492 13.5140 13.5467 k = 0.0000 0.0000 0.4088 ( 1762 PWs) bands (ev): -32.5080 -32.5080 -13.5017 -13.5017 -12.1570 -12.1570 -11.9373 -11.9373 -2.8562 -2.8562 3.4200 3.4200 8.2356 8.2356 8.4876 8.4947 9.4511 9.4511 11.3954 11.4268 11.4643 11.4643 13.4111 13.4111 13.4755 13.5047 k = 0.0000 0.0000 0.4209 ( 1768 PWs) bands (ev): -32.5079 -32.5079 -13.5031 -13.5031 -12.1594 -12.1594 -11.9370 -11.9370 -2.8381 -2.8381 3.3803 3.3803 8.2428 8.2428 8.4959 8.5022 9.4701 9.4701 11.3854 11.4129 11.4545 11.4545 13.3755 13.3755 13.4415 13.4669 k = 0.0000 0.0000 0.4329 ( 1768 PWs) bands (ev): -32.5077 -32.5077 -13.5043 -13.5043 -12.1614 -12.1614 -11.9367 -11.9367 -2.8226 -2.8226 3.3465 3.3465 8.2488 8.2488 8.5032 8.5085 9.4862 9.4862 11.3778 11.4012 11.4467 11.4467 13.3442 13.3442 13.4125 13.4339 k = 0.0000 0.0000 0.4449 ( 1768 PWs) bands (ev): -32.5076 -32.5076 -13.5053 -13.5053 -12.1630 -12.1630 -11.9364 -11.9364 -2.8096 -2.8096 3.3185 3.3185 8.2539 8.2539 8.5093 8.5136 9.4995 9.4995 11.3724 11.3913 11.4406 11.4406 13.3181 13.3181 13.3886 13.4060 k = 0.0000 0.0000 0.4569 ( 1768 PWs) bands (ev): -32.5075 -32.5075 -13.5060 -13.5060 -12.1643 -12.1643 -11.9363 -11.9363 -2.7994 -2.7994 3.2967 3.2967 8.2578 8.2578 8.5142 8.5175 9.5098 9.5098 11.3689 11.3833 11.4360 11.4360 13.2973 13.2973 13.3702 13.3834 k = 0.0000 0.0000 0.4690 ( 1768 PWs) bands (ev): -32.5074 -32.5074 -13.5066 -13.5066 -12.1652 -12.1652 -11.9361 -11.9361 -2.7921 -2.7921 3.2810 3.2810 8.2606 8.2606 8.5178 8.5201 9.5173 9.5173 11.3672 11.3769 11.4329 11.4329 13.2823 13.2823 13.3576 13.3664 k = 0.0000 0.0000 0.4810 ( 1768 PWs) bands (ev): -32.5074 -32.5074 -13.5069 -13.5069 -12.1658 -12.1658 -11.9361 -11.9361 -2.7877 -2.7877 3.2715 3.2715 8.2623 8.2623 8.5203 8.5214 9.5217 9.5217 11.3673 11.3722 11.4311 11.4311 13.2732 13.2732 13.3508 13.3553 k = 0.0000 0.0000 0.4930 ( 1768 PWs) bands (ev): -32.5074 -32.5074 -13.5070 -13.5070 -12.1660 -12.1660 -11.9360 -11.9360 -2.7862 -2.7862 3.2684 3.2684 8.2628 8.2628 8.5215 8.5215 9.5232 9.5232 11.3689 11.3689 11.4305 11.4305 13.2702 13.2702 13.3501 13.3501 k = 0.0000 0.0000 0.4930 ( 1768 PWs) bands (ev): -32.5074 -32.5074 -13.5070 -13.5070 -12.1660 -12.1660 -11.9360 -11.9360 -2.7862 -2.7862 3.2684 3.2684 8.2628 8.2628 8.5215 8.5215 9.5232 9.5232 11.3689 11.3689 11.4305 11.4305 13.2702 13.2702 13.3501 13.3501 k = 0.0104 0.0060 0.4930 ( 1772 PWs) bands (ev): -32.5074 -32.5074 -13.5071 -13.5071 -12.1660 -12.1660 -11.9362 -11.9362 -2.7861 -2.7861 3.2703 3.2703 8.2602 8.2602 8.5187 8.5187 9.5132 9.5132 11.3751 11.3751 11.4372 11.4372 13.2695 13.2695 13.3493 13.3493 k = 0.0208 0.0120 0.4930 ( 1768 PWs) bands (ev): -32.5073 -32.5073 -13.5072 -13.5072 -12.1661 -12.1661 -11.9369 -11.9369 -2.7858 -2.7858 3.2761 3.2761 8.2523 8.2523 8.5105 8.5105 9.4838 9.4838 11.3899 11.3899 11.4605 11.4605 13.2652 13.2652 13.3495 13.3495 k = 0.0312 0.0180 0.4930 ( 1764 PWs) bands (ev): -32.5072 -32.5072 -13.5075 -13.5075 -12.1662 -12.1662 -11.9379 -11.9379 -2.7853 -2.7853 3.2857 3.2857 8.2391 8.2391 8.4970 8.4970 9.4370 9.4370 11.4065 11.4065 11.5050 11.5050 13.2532 13.2532 13.3562 13.3562 k = 0.0417 0.0241 0.4930 ( 1764 PWs) bands (ev): -32.5070 -32.5070 -13.5079 -13.5079 -12.1663 -12.1663 -11.9394 -11.9394 -2.7846 -2.7846 3.2991 3.2991 8.2206 8.2206 8.4786 8.4786 9.3756 9.3756 11.4238 11.4238 11.5692 11.5692 13.2321 13.2321 13.3724 13.3724 k = 0.0521 0.0301 0.4930 ( 1764 PWs) bands (ev): -32.5068 -32.5068 -13.5083 -13.5083 -12.1666 -12.1666 -11.9412 -11.9412 -2.7837 -2.7837 3.3163 3.3163 8.1966 8.1966 8.4557 8.4557 9.3024 9.3024 11.4431 11.4431 11.6488 11.6488 13.2044 13.2044 13.3974 13.3974 k = 0.0625 0.0361 0.4930 ( 1764 PWs) bands (ev): -32.5066 -32.5066 -13.5089 -13.5089 -12.1668 -12.1668 -11.9435 -11.9435 -2.7827 -2.7827 3.3373 3.3373 8.1672 8.1672 8.4288 8.4288 9.2200 9.2200 11.4652 11.4652 11.7399 11.7399 13.1730 13.1730 13.4298 13.4298 k = 0.0729 0.0421 0.4930 ( 1764 PWs) bands (ev): -32.5063 -32.5063 -13.5096 -13.5096 -12.1671 -12.1671 -11.9461 -11.9461 -2.7814 -2.7814 3.3620 3.3620 8.1322 8.1322 8.3985 8.3985 9.1309 9.1309 11.4907 11.4907 11.8398 11.8398 13.1400 13.1400 13.4689 13.4689 k = 0.0833 0.0481 0.4930 ( 1766 PWs) bands (ev): -32.5059 -32.5059 -13.5104 -13.5104 -12.1675 -12.1675 -11.9491 -11.9491 -2.7800 -2.7800 3.3903 3.3903 8.0917 8.0917 8.3653 8.3653 9.0368 9.0368 11.5196 11.5196 11.9459 11.9459 13.1071 13.1071 13.5139 13.5139 k = 0.0938 0.0541 0.4930 ( 1762 PWs) bands (ev): -32.5056 -32.5056 -13.5113 -13.5113 -12.1679 -12.1679 -11.9523 -11.9523 -2.7784 -2.7784 3.4222 3.4222 8.0458 8.0458 8.3298 8.3298 8.9394 8.9394 11.5521 11.5521 12.0566 12.0566 13.0752 13.0752 13.5644 13.5644 k = 0.1042 0.0601 0.4930 ( 1762 PWs) bands (ev): -32.5051 -32.5051 -13.5123 -13.5123 -12.1684 -12.1684 -11.9559 -11.9559 -2.7766 -2.7766 3.4576 3.4576 7.9946 7.9946 8.2925 8.2925 8.8399 8.8399 11.5882 11.5882 12.1702 12.1702 13.0453 13.0453 13.6199 13.6199 k = 0.1146 0.0662 0.4930 ( 1762 PWs) bands (ev): -32.5047 -32.5047 -13.5134 -13.5134 -12.1690 -12.1690 -11.9598 -11.9598 -2.7746 -2.7746 3.4964 3.4964 7.9385 7.9385 8.2537 8.2537 8.7391 8.7391 11.6280 11.6280 12.2856 12.2856 13.0179 13.0179 13.6801 13.6801 k = 0.1250 0.0722 0.4930 ( 1766 PWs) bands (ev): -32.5042 -32.5042 -13.5146 -13.5146 -12.1696 -12.1696 -11.9639 -11.9639 -2.7725 -2.7725 3.5385 3.5385 7.8777 7.8777 8.2137 8.2137 8.6380 8.6380 11.6713 11.6713 12.4016 12.4016 12.9932 12.9932 13.7446 13.7446 k = 0.1354 0.0782 0.4930 ( 1770 PWs) bands (ev): -32.5037 -32.5037 -13.5159 -13.5159 -12.1702 -12.1702 -11.9683 -11.9683 -2.7702 -2.7702 3.5839 3.5839 7.8129 7.8129 8.1727 8.1727 8.5373 8.5373 11.7182 11.7182 12.5173 12.5173 12.9715 12.9715 13.8130 13.8130 k = 0.1458 0.0842 0.4930 ( 1770 PWs) bands (ev): -32.5032 -32.5032 -13.5173 -13.5173 -12.1710 -12.1710 -11.9728 -11.9728 -2.7677 -2.7677 3.6324 3.6324 7.7445 7.7445 8.1308 8.1308 8.4375 8.4375 11.7687 11.7687 12.6320 12.6320 12.9530 12.9530 13.8850 13.8850 k = 0.1562 0.0902 0.4930 ( 1762 PWs) bands (ev): -32.5026 -32.5026 -13.5187 -13.5187 -12.1718 -12.1718 -11.9775 -11.9775 -2.7651 -2.7651 3.6840 3.6840 7.6730 7.6730 8.0878 8.0878 8.3393 8.3393 11.8228 11.8228 12.7447 12.7447 12.9377 12.9377 13.9601 13.9601 k = 0.1667 0.0962 0.4930 ( 1762 PWs) bands (ev): -32.5020 -32.5020 -13.5203 -13.5203 -12.1727 -12.1727 -11.9823 -11.9823 -2.7623 -2.7623 3.7384 3.7384 7.5990 7.5990 8.0434 8.0434 8.2435 8.2435 11.8802 11.8802 12.8541 12.8541 12.9266 12.9266 14.0381 14.0381 k = 0.1771 0.1022 0.4930 ( 1766 PWs) bands (ev): -32.5014 -32.5014 -13.5219 -13.5219 -12.1737 -12.1737 -11.9872 -11.9872 -2.7594 -2.7594 3.7955 3.7955 7.5230 7.5230 7.9965 7.9965 8.1516 8.1516 11.9411 11.9411 12.9119 12.9119 12.9673 12.9673 14.1185 14.1185 k = 0.1875 0.1083 0.4930 ( 1766 PWs) bands (ev): -32.5007 -32.5007 -13.5237 -13.5237 -12.1748 -12.1748 -11.9922 -11.9922 -2.7564 -2.7564 3.8552 3.8552 7.4455 7.4455 7.9450 7.9450 8.0661 8.0661 12.0054 12.0054 12.9073 12.9073 13.0701 13.0701 14.2010 14.2010 k = 0.1979 0.1143 0.4930 ( 1766 PWs) bands (ev): -32.5001 -32.5001 -13.5255 -13.5255 -12.1760 -12.1760 -11.9972 -11.9972 -2.7533 -2.7533 3.9174 3.9174 7.3669 7.3669 7.8849 7.8849 7.9914 7.9914 12.0729 12.0729 12.9039 12.9039 13.1712 13.1712 14.2853 14.2853 k = 0.2083 0.1203 0.4930 ( 1760 PWs) bands (ev): -32.4994 -32.4994 -13.5273 -13.5273 -12.1772 -12.1772 -12.0021 -12.0021 -2.7501 -2.7501 3.9818 3.9818 7.2878 7.2878 7.8137 7.8137 7.9300 7.9300 12.1437 12.1437 12.9030 12.9030 13.2687 13.2687 14.3709 14.3709 k = 0.2188 0.1263 0.4930 ( 1764 PWs) bands (ev): -32.4987 -32.4987 -13.5293 -13.5293 -12.1786 -12.1786 -12.0070 -12.0070 -2.7467 -2.7467 4.0483 4.0483 7.2084 7.2084 7.7350 7.7350 7.8788 7.8788 12.2176 12.2176 12.9045 12.9045 13.3625 13.3625 14.4576 14.4576 k = 0.2292 0.1323 0.4930 ( 1764 PWs) bands (ev): -32.4980 -32.4980 -13.5313 -13.5313 -12.1801 -12.1801 -12.0118 -12.0118 -2.7433 -2.7433 4.1167 4.1167 7.1293 7.1293 7.6535 7.6535 7.8332 7.8332 12.2947 12.2947 12.9083 12.9083 13.4525 13.4525 14.5449 14.5449 k = 0.2396 0.1383 0.4930 ( 1764 PWs) bands (ev): -32.4973 -32.4973 -13.5333 -13.5333 -12.1817 -12.1817 -12.0165 -12.0165 -2.7398 -2.7398 4.1868 4.1868 7.0507 7.0507 7.5720 7.5720 7.7906 7.7906 12.3747 12.3747 12.9144 12.9144 13.5385 13.5385 14.6325 14.6325 k = 0.2500 0.1443 0.4930 ( 1762 PWs) bands (ev): -32.4966 -32.4966 -13.5354 -13.5354 -12.1834 -12.1834 -12.0210 -12.0210 -2.7363 -2.7363 4.2583 4.2583 6.9729 6.9729 7.4917 7.4917 7.7501 7.7501 12.4576 12.4576 12.9226 12.9226 13.6208 13.6208 14.7201 14.7201 k = 0.2604 0.1504 0.4930 ( 1770 PWs) bands (ev): -32.4959 -32.4959 -13.5376 -13.5376 -12.1853 -12.1853 -12.0254 -12.0254 -2.7327 -2.7327 4.3311 4.3311 6.8964 6.8964 7.4133 7.4133 7.7112 7.7112 12.5432 12.5432 12.9326 12.9326 13.6992 13.6992 14.8073 14.8073 k = 0.2708 0.1564 0.4930 ( 1774 PWs) bands (ev): -32.4952 -32.4952 -13.5397 -13.5397 -12.1872 -12.1872 -12.0296 -12.0296 -2.7291 -2.7291 4.4049 4.4049 6.8213 6.8213 7.3369 7.3369 7.6737 7.6737 12.6314 12.6314 12.9445 12.9445 13.7740 13.7740 14.8938 14.8938 k = 0.2812 0.1624 0.4930 ( 1774 PWs) bands (ev): -32.4945 -32.4945 -13.5419 -13.5419 -12.1893 -12.1893 -12.0336 -12.0336 -2.7255 -2.7255 4.4794 4.4794 6.7480 6.7480 7.2630 7.2630 7.6375 7.6375 12.7219 12.7219 12.9581 12.9581 13.8453 13.8453 14.9792 14.9792 k = 0.2917 0.1684 0.4930 ( 1770 PWs) bands (ev): -32.4938 -32.4938 -13.5440 -13.5440 -12.1914 -12.1914 -12.0373 -12.0373 -2.7219 -2.7219 4.5545 4.5545 6.6766 6.6766 7.1915 7.1915 7.6027 7.6027 12.8145 12.8145 12.9736 12.9736 13.9132 13.9132 15.0633 15.0633 k = 0.3021 0.1744 0.4930 ( 1762 PWs) bands (ev): -32.4931 -32.4931 -13.5461 -13.5461 -12.1936 -12.1936 -12.0408 -12.0408 -2.7183 -2.7183 4.6298 4.6298 6.6074 6.6074 7.1226 7.1226 7.5692 7.5692 12.9076 12.9076 12.9918 12.9918 13.9778 13.9778 15.1456 15.1456 k = 0.3125 0.1804 0.4930 ( 1766 PWs) bands (ev): -32.4924 -32.4924 -13.5483 -13.5483 -12.1958 -12.1958 -12.0441 -12.0441 -2.7147 -2.7147 4.7050 4.7050 6.5407 6.5407 7.0563 7.0563 7.5371 7.5371 12.9868 12.9868 13.0268 13.0268 14.0392 14.0392 15.2258 15.2258 k = 0.3229 0.1864 0.4930 ( 1762 PWs) bands (ev): -32.4918 -32.4918 -13.5504 -13.5504 -12.1982 -12.1982 -12.0471 -12.0471 -2.7112 -2.7112 4.7798 4.7798 6.4765 6.4765 6.9927 6.9927 7.5065 7.5065 13.0171 13.0171 13.1135 13.1135 14.0975 14.0975 15.3037 15.3037 k = 0.3333 0.1925 0.4930 ( 1766 PWs) bands (ev): -32.4912 -32.4912 -13.5524 -13.5524 -12.2005 -12.2005 -12.0498 -12.0498 -2.7078 -2.7078 4.8540 4.8540 6.4152 6.4152 6.9317 6.9317 7.4773 7.4773 13.0373 13.0373 13.2122 13.2122 14.1527 14.1527 15.3789 15.3789 k = 0.3438 0.1985 0.4930 ( 1766 PWs) bands (ev): -32.4906 -32.4906 -13.5544 -13.5544 -12.2029 -12.2029 -12.0524 -12.0524 -2.7045 -2.7045 4.9271 4.9271 6.3568 6.3568 6.8733 6.8733 7.4497 7.4497 13.0568 13.0568 13.3134 13.3134 14.2050 14.2050 15.4511 15.4511 k = 0.3542 0.2045 0.4930 ( 1768 PWs) bands (ev): -32.4900 -32.4900 -13.5564 -13.5564 -12.2052 -12.2052 -12.0546 -12.0546 -2.7013 -2.7013 4.9989 4.9989 6.3016 6.3016 6.8177 6.8177 7.4236 7.4236 13.0761 13.0761 13.4157 13.4157 14.2543 14.2543 15.5200 15.5200 k = 0.3646 0.2105 0.4930 ( 1764 PWs) bands (ev): -32.4894 -32.4894 -13.5583 -13.5583 -12.2075 -12.2075 -12.0567 -12.0567 -2.6982 -2.6982 5.0690 5.0690 6.2497 6.2497 6.7647 6.7647 7.3992 7.3992 13.0953 13.0953 13.5184 13.5184 14.3007 14.3007 15.5855 15.5855 k = 0.3750 0.2165 0.4930 ( 1768 PWs) bands (ev): -32.4889 -32.4889 -13.5600 -13.5600 -12.2098 -12.2098 -12.0585 -12.0585 -2.6953 -2.6953 5.1370 5.1370 6.2012 6.2012 6.7144 6.7144 7.3764 7.3764 13.1142 13.1142 13.6211 13.6211 14.3440 14.3440 15.6470 15.6470 k = 0.3854 0.2225 0.4930 ( 1764 PWs) bands (ev): -32.4884 -32.4884 -13.5617 -13.5617 -12.2120 -12.2120 -12.0602 -12.0602 -2.6925 -2.6925 5.2025 5.2025 6.1563 6.1563 6.6668 6.6668 7.3554 7.3554 13.1327 13.1327 13.7231 13.7231 14.3843 14.3843 15.7046 15.7046 k = 0.3958 0.2285 0.4930 ( 1764 PWs) bands (ev): -32.4880 -32.4880 -13.5633 -13.5633 -12.2140 -12.2140 -12.0616 -12.0616 -2.6899 -2.6899 5.2652 5.2652 6.1151 6.1151 6.6219 6.6219 7.3360 7.3360 13.1506 13.1506 13.8235 13.8235 14.4215 14.4215 15.7577 15.7577 k = 0.4062 0.2345 0.4930 ( 1764 PWs) bands (ev): -32.4876 -32.4876 -13.5647 -13.5647 -12.2160 -12.2160 -12.0629 -12.0629 -2.6875 -2.6875 5.3245 5.3245 6.0777 6.0777 6.5798 6.5798 7.3184 7.3184 13.1675 13.1675 13.9215 13.9215 14.4556 14.4556 15.8061 15.8061 k = 0.4167 0.2406 0.4930 ( 1760 PWs) bands (ev): -32.4872 -32.4872 -13.5661 -13.5661 -12.2177 -12.2177 -12.0639 -12.0639 -2.6853 -2.6853 5.3800 5.3800 6.0442 6.0442 6.5406 6.5406 7.3026 7.3026 13.1834 13.1834 14.0160 14.0160 14.4864 14.4864 15.8469 15.8469 k = 0.4271 0.2466 0.4930 ( 1756 PWs) bands (ev): -32.4869 -32.4869 -13.5673 -13.5673 -12.2194 -12.2194 -12.0649 -12.0649 -2.6833 -2.6833 5.4311 5.4311 6.0148 6.0148 6.5045 6.5045 7.2886 7.2886 13.1980 13.1980 14.1058 14.1058 14.5139 14.5139 15.8192 15.8192 k = 0.4375 0.2526 0.4930 ( 1748 PWs) bands (ev): -32.4866 -32.4866 -13.5683 -13.5683 -12.2208 -12.2208 -12.0657 -12.0657 -2.6816 -2.6816 5.4774 5.4774 5.9896 5.9896 6.4716 6.4716 7.2764 7.2764 13.2112 13.2112 14.1893 14.1893 14.5379 14.5379 15.7555 15.7555 k = 0.4479 0.2586 0.4930 ( 1752 PWs) bands (ev): -32.4863 -32.4863 -13.5692 -13.5692 -12.2220 -12.2220 -12.0663 -12.0663 -2.6801 -2.6801 5.5180 5.5180 5.9685 5.9685 6.4424 6.4424 7.2661 7.2661 13.2226 13.2226 14.2649 14.2649 14.5585 14.5585 15.6993 15.6993 k = 0.4583 0.2646 0.4930 ( 1756 PWs) bands (ev): -32.4861 -32.4861 -13.5700 -13.5700 -12.2231 -12.2231 -12.0668 -12.0668 -2.6789 -2.6789 5.5525 5.5525 5.9516 5.9516 6.4172 6.4172 7.2576 7.2576 13.2322 13.2322 14.3306 14.3306 14.5754 14.5754 15.6523 15.6523 k = 0.4688 0.2706 0.4930 ( 1760 PWs) bands (ev): -32.4860 -32.4860 -13.5706 -13.5706 -12.2239 -12.2239 -12.0672 -12.0672 -2.6779 -2.6779 5.5800 5.5800 5.9389 5.9389 6.3967 6.3967 7.2510 7.2510 13.2398 13.2398 14.3846 14.3846 14.5886 14.5886 15.6153 15.6153 k = 0.4792 0.2766 0.4930 ( 1760 PWs) bands (ev): -32.4858 -32.4858 -13.5710 -13.5710 -12.2245 -12.2245 -12.0675 -12.0675 -2.6772 -2.6772 5.6001 5.6001 5.9301 5.9301 6.3814 6.3814 7.2463 7.2463 13.2454 13.2454 14.4248 14.4248 14.5981 14.5981 15.5886 15.5886 k = 0.4896 0.2827 0.4930 ( 1760 PWs) bands (ev): -32.4858 -32.4858 -13.5712 -13.5712 -12.2249 -12.2249 -12.0677 -12.0677 -2.6768 -2.6768 5.6123 5.6123 5.9251 5.9251 6.3720 6.3720 7.2435 7.2435 13.2487 13.2487 14.4498 14.4498 14.6039 14.6039 15.5725 15.5725 k = 0.5000 0.2887 0.4930 ( 1760 PWs) bands (ev): -32.4857 -32.4857 -13.5713 -13.5713 -12.2250 -12.2250 -12.0677 -12.0677 -2.6767 -2.6767 5.6164 5.6164 5.9234 5.9234 6.3688 6.3688 7.2425 7.2425 13.2499 13.2499 14.4582 14.4582 14.6058 14.6058 15.5671 15.5671 k = 0.5000 0.2887 0.4930 ( 1760 PWs) bands (ev): -32.4857 -32.4857 -13.5713 -13.5713 -12.2250 -12.2250 -12.0677 -12.0677 -2.6767 -2.6767 5.6164 5.6164 5.9234 5.9234 6.3688 6.3688 7.2425 7.2425 13.2499 13.2499 14.4582 14.4582 14.6058 14.6058 15.5671 15.5671 k = 0.4940 0.2990 0.4930 ( 1764 PWs) bands (ev): -32.4857 -32.4857 -13.5716 -13.5711 -12.2250 -12.2248 -12.0681 -12.0677 -2.6766 -2.6766 5.6172 5.6177 5.9190 5.9262 6.3672 6.3702 7.2347 7.2491 13.2508 13.2543 14.4585 14.4603 14.6058 14.6062 15.5590 15.5618 k = 0.4881 0.3093 0.4930 ( 1762 PWs) bands (ev): -32.4857 -32.4857 -13.5718 -13.5709 -12.2247 -12.2245 -12.0689 -12.0680 -2.6764 -2.6763 5.6199 5.6210 5.9131 5.9275 6.3655 6.3715 7.2255 7.2542 13.2569 13.2640 14.4613 14.4648 14.6063 14.6071 15.5379 15.5434 k = 0.4821 0.3196 0.4930 ( 1762 PWs) bands (ev): -32.4857 -32.4857 -13.5721 -13.5707 -12.2243 -12.2239 -12.0701 -12.0687 -2.6760 -2.6759 5.6245 5.6263 5.9060 5.9270 6.3637 6.3727 7.2151 7.2579 13.2683 13.2789 14.4664 14.4715 14.6072 14.6087 15.5043 15.5121 k = 0.4762 0.3299 0.4930 ( 1762 PWs) bands (ev): -32.4856 -32.4856 -13.5723 -13.5706 -12.2237 -12.2232 -12.0716 -12.0698 -2.6754 -2.6753 5.6306 5.6336 5.8979 5.9248 6.3618 6.3738 7.2037 7.2602 13.2847 13.2986 14.4738 14.4800 14.6084 14.6111 15.4590 15.4688 k = 0.4702 0.3402 0.4930 ( 1754 PWs) bands (ev): -32.4856 -32.4856 -13.5726 -13.5704 -12.2230 -12.2223 -12.0734 -12.0712 -2.6747 -2.6746 5.6379 5.6428 5.8891 5.9210 6.3598 6.3751 7.1913 7.2611 13.3057 13.3229 14.4830 14.4897 14.6098 14.6144 15.4033 15.4148 k = 0.4643 0.3505 0.4930 ( 1754 PWs) bands (ev): -32.4855 -32.4855 -13.5729 -13.5703 -12.2220 -12.2212 -12.0756 -12.0729 -2.6739 -2.6738 5.6461 5.6537 5.8799 5.9154 6.3579 6.3764 7.1781 7.2609 13.3310 13.3514 14.4935 14.4997 14.6114 14.6192 15.3392 15.3520 k = 0.4583 0.3608 0.4930 ( 1762 PWs) bands (ev): -32.4854 -32.4854 -13.5733 -13.5702 -12.2209 -12.2199 -12.0781 -12.0750 -2.6729 -2.6728 5.6545 5.6662 5.8710 5.9083 6.3560 6.3778 7.1644 7.2594 13.3602 13.3835 14.5040 14.5082 14.6135 14.6261 15.2688 15.2829 k = 0.4524 0.3712 0.4930 ( 1762 PWs) bands (ev): -32.4853 -32.4853 -13.5736 -13.5701 -12.2195 -12.2185 -12.0810 -12.0774 -2.6718 -2.6716 5.6622 5.6800 5.8631 5.8996 6.3544 6.3797 7.1502 7.2569 13.3927 13.4189 14.5124 14.5131 14.6169 14.6361 15.1953 15.2105 k = 0.4464 0.3815 0.4930 ( 1762 PWs) bands (ev): -32.4852 -32.4852 -13.5739 -13.5701 -12.2181 -12.2169 -12.0841 -12.0801 -2.6706 -2.6704 5.6683 5.6950 5.8572 5.8894 6.3530 6.3819 7.1357 7.2535 13.4280 13.4568 14.5116 14.5152 14.6232 14.6503 15.1220 15.1386 k = 0.4405 0.3918 0.4930 ( 1758 PWs) bands (ev): -32.4850 -32.4850 -13.5743 -13.5700 -12.2164 -12.2151 -12.0874 -12.0831 -2.6693 -2.6691 5.6716 5.7108 5.8544 5.8780 6.3521 6.3847 7.1212 7.2493 13.4655 13.4968 14.5009 14.5078 14.6343 14.6688 15.0531 15.0715 k = 0.4345 0.4021 0.4930 ( 1754 PWs) bands (ev): -32.4849 -32.4849 -13.5746 -13.5700 -12.2146 -12.2132 -12.0910 -12.0863 -2.6679 -2.6677 5.6711 5.7271 5.8554 5.8655 6.3517 6.3882 7.1068 7.2444 13.5046 13.5381 14.4785 14.4868 14.6503 14.6907 14.9935 15.0139 k = 0.4286 0.4124 0.4930 ( 1750 PWs) bands (ev): -32.4848 -32.4848 -13.5750 -13.5700 -12.2126 -12.2111 -12.0948 -12.0897 -2.6665 -2.6662 5.6666 5.7435 5.8521 5.8603 6.3519 6.3925 7.0927 7.2390 13.5445 13.5802 14.4426 14.4507 14.6701 14.7144 14.9477 14.9699 k = 0.4226 0.4227 0.4930 ( 1758 PWs) bands (ev): -32.4846 -32.4846 -13.5753 -13.5701 -12.2104 -12.2089 -12.0989 -12.0934 -2.6650 -2.6647 5.6583 5.7596 5.8382 5.8689 6.3530 6.3976 7.0789 7.2332 13.5847 13.6224 14.3931 14.4003 14.6917 14.7376 14.9195 14.9417 k = 0.4167 0.4330 0.4930 ( 1766 PWs) bands (ev): -32.4845 -32.4845 -13.5757 -13.5701 -12.2082 -12.2066 -12.1030 -12.0972 -2.6634 -2.6631 5.6470 5.7745 5.8246 5.8801 6.3550 6.4036 7.0656 7.2271 13.6246 13.6642 14.3322 14.3384 14.7131 14.7570 14.9106 14.9293 k = 0.4107 0.4433 0.4930 ( 1766 PWs) bands (ev): -32.4843 -32.4843 -13.5761 -13.5702 -12.2058 -12.2041 -12.1073 -12.1011 -2.6619 -2.6616 5.6336 5.7849 5.8145 5.8929 6.3581 6.4107 7.0530 7.2209 13.6636 13.7049 14.2635 14.2690 14.7329 14.7704 14.9207 14.9313 k = 0.4048 0.4536 0.4930 ( 1766 PWs) bands (ev): -32.4842 -32.4842 -13.5765 -13.5703 -12.2032 -12.2016 -12.1117 -12.1052 -2.6604 -2.6600 5.6189 5.7817 5.8170 5.9064 6.3623 6.4187 7.0410 7.2147 13.7010 13.7441 14.1906 14.1959 14.7500 14.7788 14.9455 14.9457 k = 0.3988 0.4639 0.4930 ( 1766 PWs) bands (ev): -32.4840 -32.4840 -13.5768 -13.5704 -12.2005 -12.1989 -12.1162 -12.1093 -2.6588 -2.6585 5.6035 5.7691 5.8279 5.9200 6.3675 6.4276 7.0298 7.2086 13.7363 13.7813 14.1166 14.1221 14.7642 14.7846 14.9696 14.9807 k = 0.3929 0.4743 0.4930 ( 1766 PWs) bands (ev): -32.4839 -32.4839 -13.5772 -13.5705 -12.1978 -12.1962 -12.1208 -12.1135 -2.6574 -2.6570 5.5879 5.7546 5.8398 5.9329 6.3738 6.4372 7.0194 7.2026 13.7688 13.8160 14.0439 14.0502 14.7761 14.7896 15.0012 15.0218 k = 0.3869 0.4846 0.4930 ( 1762 PWs) bands (ev): -32.4838 -32.4838 -13.5775 -13.5706 -12.1949 -12.1933 -12.1253 -12.1176 -2.6560 -2.6556 5.5727 5.7400 5.8511 5.9450 6.3810 6.4473 7.0098 7.1969 13.7976 13.8481 13.9742 13.9827 14.7862 14.7945 15.0383 15.0671 k = 0.3810 0.4949 0.4930 ( 1762 PWs) bands (ev): -32.4836 -32.4836 -13.5779 -13.5707 -12.1919 -12.1905 -12.1299 -12.1218 -2.6546 -2.6542 5.5580 5.7258 5.8613 5.9559 6.3888 6.4577 7.0012 7.1916 13.8194 13.8768 13.9092 13.9238 14.7950 14.7995 15.0790 15.1151 k = 0.3750 0.5052 0.4930 ( 1766 PWs) bands (ev): -32.4835 -32.4835 -13.5782 -13.5709 -12.1888 -12.1876 -12.1344 -12.1259 -2.6534 -2.6530 5.5443 5.7125 5.8703 5.9655 6.3968 6.4680 6.9936 7.1866 13.8191 13.8486 13.8893 13.9035 14.8028 14.8045 15.1221 15.1649 k = 0.3690 0.5155 0.4930 ( 1762 PWs) bands (ev): -32.4834 -32.4834 -13.5785 -13.5710 -12.1857 -12.1848 -12.1388 -12.1298 -2.6523 -2.6519 5.5318 5.7003 5.8782 5.9738 6.4049 6.4779 6.9868 7.1822 13.7842 13.7953 13.8927 13.9260 14.8094 14.8098 15.1663 15.2157 k = 0.3631 0.5258 0.4930 ( 1766 PWs) bands (ev): -32.4833 -32.4833 -13.5788 -13.5712 -12.1825 -12.1821 -12.1432 -12.1335 -2.6513 -2.6509 5.5207 5.6895 5.8848 5.9808 6.4124 6.4870 6.9811 7.1783 13.7426 13.7488 13.9065 13.9451 14.8139 14.8158 15.2104 15.2664 k = 0.3571 0.5361 0.4930 ( 1762 PWs) bands (ev): -32.4832 -32.4832 -13.5790 -13.5713 -12.1795 -12.1793 -12.1473 -12.1369 -2.6505 -2.6501 5.5113 5.6802 5.8903 5.9865 6.4192 6.4949 6.9764 7.1750 13.7057 13.7100 13.9198 13.9608 14.8179 14.8210 15.2528 15.3159 k = 0.3512 0.5464 0.4930 ( 1762 PWs) bands (ev): -32.4831 -32.4831 -13.5792 -13.5714 -12.1772 -12.1761 -12.1513 -12.1398 -2.6498 -2.6494 5.5037 5.6726 5.8946 5.9911 6.4247 6.5015 6.9727 7.1724 13.6760 13.6794 13.9307 13.9730 14.8212 14.8251 15.2913 15.3619 k = 0.3452 0.5567 0.4930 ( 1762 PWs) bands (ev): -32.4831 -32.4831 -13.5793 -13.5715 -12.1753 -12.1731 -12.1549 -12.1422 -2.6493 -2.6489 5.4981 5.6671 5.8978 5.9944 6.4288 6.5063 6.9700 7.1705 13.6544 13.6572 13.9387 13.9817 14.8236 14.8281 15.3233 15.4012 k = 0.3393 0.5670 0.4930 ( 1754 PWs) bands (ev): -32.4830 -32.4830 -13.5794 -13.5715 -12.1741 -12.1705 -12.1577 -12.1437 -2.6490 -2.6486 5.4947 5.6636 5.8998 5.9966 6.4313 6.5092 6.9684 7.1693 13.6413 13.6438 13.9435 13.9869 14.8252 14.8300 15.3451 15.4290 k = 0.3333 0.5774 0.4930 ( 1746 PWs) bands (ev): -32.4830 -32.4830 -13.5794 -13.5715 -12.1737 -12.1694 -12.1589 -12.1442 -2.6489 -2.6485 5.4935 5.6624 5.9005 5.9973 6.4322 6.5102 6.9678 7.1689 13.6369 13.6393 13.9451 13.9886 14.8258 14.8307 15.3530 15.4394 k = 0.3333 0.5774 0.4930 ( 1746 PWs) bands (ev): -32.4830 -32.4830 -13.5794 -13.5715 -12.1737 -12.1694 -12.1589 -12.1442 -2.6489 -2.6485 5.4935 5.6624 5.9005 5.9973 6.4322 6.5102 6.9678 7.1689 13.6369 13.6393 13.9451 13.9886 14.8258 14.8307 15.3530 15.4394 k = 0.3273 0.5669 0.4930 ( 1758 PWs) bands (ev): -32.4830 -32.4830 -13.5794 -13.5715 -12.1741 -12.1705 -12.1577 -12.1437 -2.6490 -2.6486 5.4947 5.6637 5.8997 5.9964 6.4313 6.5092 6.9684 7.1693 13.6414 13.6439 13.9434 13.9868 14.8252 14.8300 15.3444 15.4282 k = 0.3212 0.5564 0.4930 ( 1762 PWs) bands (ev): -32.4831 -32.4831 -13.5793 -13.5714 -12.1753 -12.1729 -12.1550 -12.1422 -2.6494 -2.6489 5.4986 5.6676 5.8971 5.9935 6.4293 6.5064 6.9701 7.1706 13.6548 13.6577 13.9386 13.9816 14.8235 14.8280 15.3194 15.3965 k = 0.3152 0.5459 0.4930 ( 1762 PWs) bands (ev): -32.4831 -32.4831 -13.5791 -13.5713 -12.1769 -12.1756 -12.1516 -12.1400 -2.6499 -2.6495 5.5050 5.6743 5.8923 5.9882 6.4264 6.5023 6.9731 7.1729 13.6767 13.6802 13.9307 13.9729 14.8207 14.8248 15.2807 15.3496 k = 0.3091 0.5354 0.4930 ( 1770 PWs) bands (ev): -32.4832 -32.4832 -13.5788 -13.5711 -12.1788 -12.1783 -12.1480 -12.1373 -2.6507 -2.6503 5.5141 5.6837 5.8849 5.9797 6.4233 6.4972 6.9772 7.1762 13.7062 13.7109 13.9199 13.9608 14.8170 14.8205 15.2319 15.2925 k = 0.3030 0.5249 0.4930 ( 1774 PWs) bands (ev): -32.4834 -32.4834 -13.5785 -13.5709 -12.1809 -12.1808 -12.1443 -12.1342 -2.6517 -2.6513 5.5259 5.6962 5.8742 5.9676 6.4210 6.4920 6.9826 7.1806 13.7418 13.7488 13.9070 13.9455 14.8127 14.8155 15.1761 15.2292 k = 0.2970 0.5144 0.4930 ( 1774 PWs) bands (ev): -32.4835 -32.4835 -13.5780 -13.5705 -12.1832 -12.1829 -12.1405 -12.1309 -2.6530 -2.6526 5.5402 5.7116 5.8597 5.9511 6.4203 6.4874 6.9893 7.1860 13.7804 13.7924 13.8936 13.9270 14.8082 14.8103 15.1163 15.1626 k = 0.2909 0.5039 0.4930 ( 1770 PWs) bands (ev): -32.4837 -32.4837 -13.5775 -13.5701 -12.1853 -12.1848 -12.1366 -12.1274 -2.6545 -2.6541 5.5570 5.7301 5.8406 5.9300 6.4220 6.4842 6.9973 7.1926 13.8129 13.8399 13.8867 13.9056 14.8042 14.8058 15.0549 15.0951 k = 0.2848 0.4934 0.4930 ( 1764 PWs) bands (ev): -32.4839 -32.4839 -13.5768 -13.5696 -12.1872 -12.1866 -12.1327 -12.1238 -2.6562 -2.6558 5.5757 5.7515 5.8167 5.9042 6.4269 6.4833 7.0067 7.2004 13.8183 13.8809 13.8885 13.9045 14.8011 14.8030 14.9949 15.0298 k = 0.2788 0.4829 0.4930 ( 1764 PWs) bands (ev): -32.4841 -32.4841 -13.5760 -13.5690 -12.1889 -12.1882 -12.1287 -12.1201 -2.6582 -2.6578 5.5955 5.7746 5.7887 5.8744 6.4353 6.4854 7.0174 7.2094 13.8008 13.8541 13.9333 13.9385 14.7978 14.8017 14.9410 14.9720 k = 0.2727 0.4724 0.4930 ( 1760 PWs) bands (ev): -32.4844 -32.4844 -13.5751 -13.5683 -12.1903 -12.1896 -12.1247 -12.1163 -2.6604 -2.6600 5.6143 5.7507 5.8051 5.8427 6.4476 6.4912 7.0296 7.2198 13.7753 13.8245 13.9687 13.9700 14.7878 14.7952 14.9058 14.9337 k = 0.2667 0.4619 0.4930 ( 1762 PWs) bands (ev): -32.4847 -32.4847 -13.5741 -13.5675 -12.1915 -12.1909 -12.1207 -12.1125 -2.6627 -2.6624 5.6275 5.7098 5.8142 5.8359 6.4639 6.5008 7.0432 7.2314 13.7459 13.7926 13.9855 13.9927 14.7592 14.7684 14.9099 14.9324 k = 0.2606 0.4514 0.4930 ( 1758 PWs) bands (ev): -32.4851 -32.4851 -13.5730 -13.5666 -12.1924 -12.1919 -12.1166 -12.1086 -2.6653 -2.6650 5.6253 5.6631 5.7989 5.8701 6.4841 6.5147 7.0583 7.2444 13.7138 13.7586 13.9839 13.9968 14.7157 14.7267 14.9522 14.9691 k = 0.2545 0.4409 0.4930 ( 1758 PWs) bands (ev): -32.4854 -32.4854 -13.5718 -13.5656 -12.1931 -12.1928 -12.1125 -12.1046 -2.6681 -2.6678 5.5997 5.6111 5.8053 5.9074 6.5081 6.5328 7.0749 7.2589 13.6795 13.7227 13.9620 13.9800 14.6680 14.6816 15.0226 15.0351 k = 0.2485 0.4304 0.4930 ( 1758 PWs) bands (ev): -32.4859 -32.4859 -13.5705 -13.5646 -12.1936 -12.1934 -12.1084 -12.1007 -2.6711 -2.6707 5.5542 5.5548 5.8299 5.9479 6.5358 6.5550 7.0930 7.2748 13.6434 13.6851 13.9214 13.9435 14.6206 14.6366 15.1158 15.1249 k = 0.2424 0.4199 0.4930 ( 1758 PWs) bands (ev): -32.4863 -32.4863 -13.5690 -13.5634 -12.1939 -12.1938 -12.1042 -12.0966 -2.6742 -2.6738 5.4930 5.4984 5.8652 5.9915 6.5671 6.5814 7.1127 7.2921 13.6059 13.6461 13.8655 13.8903 14.5742 14.5920 15.2281 15.2345 k = 0.2364 0.4094 0.4930 ( 1764 PWs) bands (ev): -32.4868 -32.4868 -13.5675 -13.5621 -12.1940 -12.1939 -12.0999 -12.0926 -2.6775 -2.6771 5.4279 5.4351 5.9072 6.0381 6.6017 6.6116 7.1339 7.3109 13.5671 13.6059 13.7977 13.8241 14.5285 14.5473 15.3564 15.3607 k = 0.2303 0.3989 0.4930 ( 1756 PWs) bands (ev): -32.4872 -32.4872 -13.5659 -13.5607 -12.1941 -12.1938 -12.0956 -12.0885 -2.6809 -2.6805 5.3595 5.3670 5.9541 6.0876 6.6398 6.6456 7.1567 7.3312 13.5274 13.5647 13.7213 13.7483 14.4827 14.5020 15.4976 15.5005 k = 0.2242 0.3884 0.4930 ( 1756 PWs) bands (ev): -32.4878 -32.4878 -13.5641 -13.5592 -12.1939 -12.1935 -12.0912 -12.0843 -2.6844 -2.6841 5.2883 5.2954 6.0049 6.1401 6.6811 6.6833 7.1812 7.3530 13.4869 13.5226 13.6388 13.6660 14.4361 14.4556 15.6470 15.6513 k = 0.2182 0.3779 0.4930 ( 1762 PWs) bands (ev): -32.4883 -32.4883 -13.5623 -13.5577 -12.1936 -12.1931 -12.0868 -12.0801 -2.6880 -2.6878 5.2146 5.2212 6.0592 6.1953 6.7245 6.7256 7.2073 7.3763 13.4455 13.4793 13.5525 13.5796 14.3883 14.4076 15.6348 15.6856 k = 0.2121 0.3674 0.4930 ( 1766 PWs) bands (ev): -32.4889 -32.4889 -13.5604 -13.5560 -12.1931 -12.1925 -12.0823 -12.0758 -2.6918 -2.6915 5.1390 5.1450 6.1167 6.2533 6.7692 6.7732 7.2350 7.4011 13.4020 13.4329 13.4651 13.4929 14.3389 14.3578 15.5578 15.6053 k = 0.2061 0.3569 0.4930 ( 1766 PWs) bands (ev): -32.4895 -32.4895 -13.5584 -13.5543 -12.1925 -12.1917 -12.0777 -12.0715 -2.6956 -2.6953 5.0619 5.0672 6.1771 6.3138 6.8171 6.8240 7.2643 7.4274 13.3472 13.3722 13.3873 13.4186 14.2876 14.3060 15.4787 15.5233 k = 0.2000 0.3464 0.4930 ( 1758 PWs) bands (ev): -32.4901 -32.4901 -13.5564 -13.5525 -12.1917 -12.1909 -12.0730 -12.0670 -2.6995 -2.6992 4.9837 4.9882 6.2403 6.3769 6.8684 6.8778 7.2953 7.4551 13.2654 13.2875 13.3358 13.3676 14.2342 14.2521 15.3983 15.4400 k = 0.1939 0.3359 0.4930 ( 1762 PWs) bands (ev): -32.4908 -32.4908 -13.5543 -13.5507 -12.1909 -12.1899 -12.0683 -12.0626 -2.7034 -2.7032 4.9046 4.9085 6.3061 6.4423 6.9227 6.9347 7.3279 7.4843 13.1739 13.1950 13.2942 13.3246 14.1786 14.1959 15.3168 15.3559 k = 0.1879 0.3254 0.4930 ( 1762 PWs) bands (ev): -32.4914 -32.4914 -13.5521 -13.5488 -12.1899 -12.1889 -12.0635 -12.0580 -2.7074 -2.7072 4.8250 4.8284 6.3743 6.5099 6.9801 6.9945 7.3622 7.5150 13.0807 13.1008 13.2554 13.2842 14.1205 14.1373 15.2345 15.2711 k = 0.1818 0.3149 0.4930 ( 1760 PWs) bands (ev): -32.4921 -32.4921 -13.5499 -13.5468 -12.1888 -12.1878 -12.0585 -12.0533 -2.7114 -2.7111 4.7453 4.7482 6.4448 6.5796 7.0405 7.0573 7.3982 7.5469 12.9876 13.0067 13.2183 13.2456 14.0599 14.0761 15.1516 15.1858 k = 0.1758 0.3044 0.4930 ( 1764 PWs) bands (ev): -32.4928 -32.4928 -13.5477 -13.5449 -12.1877 -12.1867 -12.0535 -12.0486 -2.7154 -2.7152 4.6657 4.6681 6.5174 6.6512 7.1037 7.1230 7.4358 7.5802 12.8951 12.9131 13.1828 13.2087 13.9967 14.0122 15.0683 15.1002 k = 0.1697 0.2939 0.4930 ( 1764 PWs) bands (ev): -32.4935 -32.4935 -13.5454 -13.5428 -12.1865 -12.1855 -12.0484 -12.0438 -2.7193 -2.7191 4.5864 4.5885 6.5918 6.7245 7.1697 7.1916 7.4751 7.6147 12.8038 12.8208 13.1492 13.1737 13.9305 13.9455 14.9846 15.0144 k = 0.1636 0.2834 0.4930 ( 1772 PWs) bands (ev): -32.4942 -32.4942 -13.5432 -13.5408 -12.1853 -12.1843 -12.0432 -12.0389 -2.7233 -2.7231 4.5078 4.5096 6.6681 6.7993 7.2382 7.2630 7.5162 7.6504 12.7139 12.7299 13.1175 13.1405 13.8614 13.8757 14.9007 14.9285 k = 0.1576 0.2729 0.4930 ( 1766 PWs) bands (ev): -32.4950 -32.4950 -13.5410 -13.5388 -12.1841 -12.1831 -12.0379 -12.0340 -2.7272 -2.7270 4.4301 4.4316 6.7458 6.8755 7.3090 7.3372 7.5592 7.6872 12.6258 12.6408 13.0880 13.1096 13.7891 13.8029 14.8169 14.8427 k = 0.1515 0.2624 0.4930 ( 1766 PWs) bands (ev): -32.4957 -32.4957 -13.5387 -13.5368 -12.1828 -12.1818 -12.0326 -12.0290 -2.7311 -2.7309 4.3535 4.3547 6.8249 6.9527 7.3817 7.4141 7.6044 7.7251 12.5396 12.5537 13.0609 13.0811 13.7135 13.7266 14.7331 14.7572 k = 0.1455 0.2519 0.4930 ( 1770 PWs) bands (ev): -32.4964 -32.4964 -13.5365 -13.5348 -12.1816 -12.1806 -12.0272 -12.0239 -2.7349 -2.7348 4.2782 4.2792 6.9052 7.0307 7.4558 7.4936 7.6521 7.7639 12.4557 12.4688 13.0363 13.0551 13.6343 13.6469 14.6496 14.6720 k = 0.1394 0.2414 0.4930 ( 1766 PWs) bands (ev): -32.4971 -32.4971 -13.5344 -13.5328 -12.1803 -12.1795 -12.0217 -12.0187 -2.7386 -2.7385 4.2044 4.2053 6.9863 7.1093 7.5304 7.5756 7.7031 7.8035 12.3741 12.3864 13.0144 13.0318 13.5516 13.5636 14.5666 14.5873 k = 0.1333 0.2309 0.4930 ( 1766 PWs) bands (ev): -32.4978 -32.4978 -13.5322 -13.5308 -12.1791 -12.1783 -12.0163 -12.0135 -2.7423 -2.7422 4.1324 4.1331 7.0680 7.1882 7.6040 7.6600 7.7586 7.8440 12.2951 12.3066 12.9955 13.0115 13.4651 13.4765 14.4840 14.5033 k = 0.1273 0.2204 0.4930 ( 1770 PWs) bands (ev): -32.4986 -32.4986 -13.5301 -13.5289 -12.1780 -12.1772 -12.0108 -12.0083 -2.7458 -2.7457 4.0622 4.0628 7.1501 7.2670 7.6749 7.7464 7.8203 7.8855 12.2188 12.2295 12.9796 12.9944 13.3747 13.3857 14.4022 14.4201 k = 0.1212 0.2099 0.4930 ( 1774 PWs) bands (ev): -32.4993 -32.4993 -13.5281 -13.5271 -12.1768 -12.1761 -12.0053 -12.0031 -2.7493 -2.7492 3.9941 3.9946 7.2322 7.3454 7.7413 7.8339 7.8897 7.9285 12.1454 12.1553 12.9669 12.9805 13.2805 13.2911 14.3213 14.3379 k = 0.1152 0.1994 0.4930 ( 1774 PWs) bands (ev): -32.4999 -32.4999 -13.5262 -13.5253 -12.1757 -12.1751 -11.9999 -11.9980 -2.7527 -2.7526 3.9283 3.9287 7.3141 7.4230 7.8027 7.9192 7.9670 7.9762 12.0749 12.0841 12.9575 12.9701 13.1825 13.1929 14.2415 14.2568 k = 0.1091 0.1890 0.4930 ( 1774 PWs) bands (ev): -32.5006 -32.5006 -13.5243 -13.5235 -12.1747 -12.1741 -11.9945 -11.9928 -2.7559 -2.7558 3.8649 3.8652 7.3954 7.4994 7.8601 7.9883 8.0422 8.0511 12.0075 12.0160 12.9511 12.9634 13.0808 13.0916 14.1630 14.1771 k = 0.1030 0.1785 0.4930 ( 1778 PWs) bands (ev): -32.5013 -32.5013 -13.5225 -13.5218 -12.1737 -12.1732 -11.9891 -11.9877 -2.7590 -2.7589 3.8040 3.8043 7.4756 7.5743 7.9147 8.0373 8.1301 8.1404 11.9432 11.9511 12.9434 12.9604 12.9755 12.9919 14.0861 14.0991 k = 0.0970 0.1680 0.4930 ( 1772 PWs) bands (ev): -32.5019 -32.5019 -13.5208 -13.5202 -12.1728 -12.1724 -11.9839 -11.9827 -2.7619 -2.7619 3.7458 3.7460 7.5545 7.6470 7.9675 8.0804 8.2254 8.2336 11.8823 11.8896 12.8671 12.8703 12.9582 12.9613 14.0110 14.0228 k = 0.0909 0.1575 0.4930 ( 1768 PWs) bands (ev): -32.5025 -32.5025 -13.5191 -13.5187 -12.1719 -12.1716 -11.9788 -11.9778 -2.7647 -2.7647 3.6905 3.6907 7.6316 7.7172 8.0191 8.1216 8.3237 8.3299 11.8247 11.8314 12.7559 12.7608 12.9620 12.9662 13.9379 13.9487 k = 0.0848 0.1470 0.4930 ( 1768 PWs) bands (ev): -32.5031 -32.5031 -13.5176 -13.5172 -12.1711 -12.1708 -11.9739 -11.9731 -2.7674 -2.7674 3.6381 3.6382 7.7063 7.7844 8.0698 8.1615 8.4239 8.4283 11.7705 11.7766 12.6423 12.6473 12.9715 12.9751 13.8672 13.8770 k = 0.0788 0.1365 0.4930 ( 1756 PWs) bands (ev): -32.5036 -32.5036 -13.5161 -13.5158 -12.1703 -12.1701 -11.9692 -11.9685 -2.7699 -2.7699 3.5888 3.5889 7.7783 7.8480 8.1196 8.2004 8.5253 8.5285 11.7197 11.7254 12.5269 12.5318 12.9853 12.9881 13.7991 13.8081 k = 0.0727 0.1260 0.4930 ( 1756 PWs) bands (ev): -32.5042 -32.5042 -13.5148 -13.5145 -12.1697 -12.1695 -11.9647 -11.9641 -2.7723 -2.7722 3.5427 3.5428 7.8469 7.9078 8.1685 8.2382 8.6274 8.6296 11.6726 11.6777 12.4104 12.4150 13.0031 13.0050 13.7341 13.7421 k = 0.0667 0.1155 0.4930 ( 1760 PWs) bands (ev): -32.5047 -32.5047 -13.5135 -13.5134 -12.1690 -12.1689 -11.9604 -11.9600 -2.7744 -2.7744 3.4999 3.5000 7.9117 7.9634 8.2163 8.2748 8.7297 8.7312 11.6289 11.6336 12.2936 12.2977 13.0246 13.0257 13.6724 13.6795 k = 0.0606 0.1050 0.4930 ( 1760 PWs) bands (ev): -32.5051 -32.5051 -13.5124 -13.5123 -12.1685 -12.1684 -11.9564 -11.9561 -2.7764 -2.7764 3.4605 3.4605 7.9721 8.0144 8.2625 8.3101 8.8316 8.8326 11.5889 11.5931 12.1774 12.1812 13.0497 13.0500 13.6144 13.6208 k = 0.0545 0.0945 0.4930 ( 1764 PWs) bands (ev): -32.5055 -32.5055 -13.5114 -13.5113 -12.1680 -12.1679 -11.9527 -11.9525 -2.7783 -2.7782 3.4245 3.4246 8.0275 8.0608 8.3066 8.3438 8.9322 8.9328 11.5525 11.5562 12.0628 12.0662 13.0775 13.0778 13.5606 13.5662 k = 0.0485 0.0840 0.4930 ( 1768 PWs) bands (ev): -32.5059 -32.5059 -13.5105 -13.5104 -12.1676 -12.1675 -11.9493 -11.9492 -2.7799 -2.7799 3.3922 3.3922 8.0776 8.1025 8.3481 8.3759 9.0307 9.0311 11.5198 11.5230 11.9512 11.9542 13.1076 13.1084 13.5114 13.5162 k = 0.0424 0.0735 0.4930 ( 1768 PWs) bands (ev): -32.5063 -32.5063 -13.5097 -13.5096 -12.1672 -12.1671 -11.9463 -11.9462 -2.7814 -2.7813 3.3634 3.3634 8.1219 8.1395 8.3864 8.4059 9.1258 9.1260 11.4907 11.4935 11.8441 11.8467 13.1394 13.1406 13.4673 13.4714 k = 0.0364 0.0630 0.4930 ( 1768 PWs) bands (ev): -32.5065 -32.5065 -13.5090 -13.5089 -12.1668 -12.1668 -11.9436 -11.9436 -2.7826 -2.7826 3.3384 3.3384 8.1601 8.1717 8.4209 8.4336 9.2160 9.2161 11.4651 11.4675 11.7433 11.7455 13.1717 13.1732 13.4288 13.4322 k = 0.0303 0.0525 0.4930 ( 1768 PWs) bands (ev): -32.5068 -32.5068 -13.5084 -13.5083 -12.1666 -12.1666 -11.9413 -11.9413 -2.7837 -2.7837 3.3171 3.3171 8.1922 8.1991 8.4509 8.4585 9.2993 9.2994 11.4429 11.4448 11.6512 11.6530 13.2030 13.2045 13.3967 13.3993 k = 0.0242 0.0420 0.4930 ( 1772 PWs) bands (ev): -32.5070 -32.5070 -13.5079 -13.5079 -12.1664 -12.1663 -11.9395 -11.9394 -2.7846 -2.7846 3.2996 3.2996 8.2181 8.2217 8.4760 8.4800 9.3735 9.3735 11.4237 11.4251 11.5708 11.5722 13.2309 13.2322 13.3719 13.3738 k = 0.0182 0.0315 0.4930 ( 1772 PWs) bands (ev): -32.5072 -32.5072 -13.5075 -13.5075 -12.1662 -12.1662 -11.9380 -11.9380 -2.7853 -2.7853 3.2860 3.2860 8.2380 8.2395 8.4958 8.4975 9.4358 9.4358 11.4064 11.4074 11.5058 11.5068 13.2524 13.2533 13.3559 13.3570 k = 0.0121 0.0210 0.4930 ( 1772 PWs) bands (ev): -32.5073 -32.5073 -13.5072 -13.5072 -12.1661 -12.1661 -11.9369 -11.9369 -2.7858 -2.7858 3.2762 3.2762 8.2519 8.2524 8.5101 8.5106 9.4832 9.4832 11.3899 11.3903 11.4609 11.4613 13.2649 13.2653 13.3493 13.3498 k = 0.0061 0.0105 0.4930 ( 1764 PWs) bands (ev): -32.5074 -32.5074 -13.5071 -13.5071 -12.1660 -12.1660 -11.9362 -11.9362 -2.7861 -2.7861 3.2703 3.2703 8.2601 8.2602 8.5186 8.5187 9.5130 9.5130 11.3752 11.3753 11.4373 11.4373 13.2694 13.2695 13.3493 13.3493 k = 0.0000 0.0000 0.4930 ( 1768 PWs) bands (ev): -32.5074 -32.5074 -13.5070 -13.5070 -12.1660 -12.1660 -11.9360 -11.9360 -2.7862 -2.7862 3.2684 3.2684 8.2628 8.2628 8.5215 8.5215 9.5232 9.5232 11.3689 11.3689 11.4305 11.4305 13.2702 13.2702 13.3501 13.3501 k = 0.5000 0.2887 0.4930 ( 1760 PWs) bands (ev): -32.4857 -32.4857 -13.5713 -13.5713 -12.2250 -12.2250 -12.0677 -12.0677 -2.6767 -2.6767 5.6164 5.6164 5.9234 5.9234 6.3688 6.3688 7.2425 7.2425 13.2499 13.2499 14.4582 14.4582 14.6058 14.6058 15.5671 15.5671 k = 0.5000 0.2887 0.4810 ( 1756 PWs) bands (ev): -32.4858 -32.4858 -13.5715 -13.5711 -12.2253 -12.2245 -12.0678 -12.0676 -2.6773 -2.6761 5.5887 5.6303 5.9056 5.9477 6.3735 6.3746 7.2436 7.2436 13.2389 13.2455 14.4562 14.4584 14.5999 14.6152 15.5694 15.5715 k = 0.5000 0.2887 0.4690 ( 1760 PWs) bands (ev): -32.4858 -32.4858 -13.5716 -13.5707 -12.2256 -12.2238 -12.0679 -12.0674 -2.6779 -2.6756 5.5517 5.6260 5.8994 5.9737 6.3890 6.3901 7.2468 7.2469 13.2133 13.2260 14.4523 14.4569 14.5973 14.6272 15.5782 15.5823 k = 0.5000 0.2887 0.4569 ( 1754 PWs) bands (ev): -32.4859 -32.4859 -13.5716 -13.5703 -12.2256 -12.2231 -12.0679 -12.0672 -2.6786 -2.6752 5.5087 5.6036 5.9060 5.9986 6.4142 6.4149 7.2521 7.2522 13.1751 13.1931 14.4466 14.4537 14.5964 14.6396 15.5928 15.5987 k = 0.5000 0.2887 0.4449 ( 1758 PWs) bands (ev): -32.4859 -32.4859 -13.5715 -13.5698 -12.2256 -12.2222 -12.0679 -12.0669 -2.6793 -2.6748 5.4616 5.5674 5.9220 6.0216 6.4456 6.4499 7.2596 7.2597 13.1265 13.1488 14.4390 14.4486 14.5951 14.6498 15.6120 15.6192 k = 0.5000 0.2887 0.4329 ( 1762 PWs) bands (ev): -32.4861 -32.4861 -13.5713 -13.5693 -12.2254 -12.2212 -12.0678 -12.0666 -2.6801 -2.6744 5.4118 5.5225 5.9436 6.0429 6.4831 6.4921 7.2691 7.2693 13.0703 13.0959 14.4294 14.4416 14.5911 14.6555 15.6333 15.6414 k = 0.5000 0.2887 0.4209 ( 1758 PWs) bands (ev): -32.4862 -32.4862 -13.5711 -13.5687 -12.2251 -12.2201 -12.0677 -12.0663 -2.6809 -2.6741 5.3603 5.4725 5.9684 6.0633 6.5254 6.5400 7.2806 7.2810 13.0089 13.0369 14.4177 14.4326 14.5823 14.6548 15.6507 15.6584 k = 0.5000 0.2887 0.4088 ( 1758 PWs) bands (ev): -32.4863 -32.4863 -13.5707 -13.5680 -12.2247 -12.2189 -12.0675 -12.0659 -2.6817 -2.6739 5.3077 5.4197 5.9950 6.0836 6.5714 6.5917 7.2942 7.2948 12.9445 12.9743 14.4038 14.4215 14.5675 14.6464 15.5923 15.6094 k = 0.5000 0.2887 0.3968 ( 1758 PWs) bands (ev): -32.4865 -32.4865 -13.5703 -13.5672 -12.2241 -12.2177 -12.0672 -12.0654 -2.6825 -2.6738 5.2546 5.3652 6.0231 6.1046 6.6201 6.6459 7.3097 7.3105 12.8791 12.9101 14.3873 14.4081 14.5457 14.6296 15.5031 15.5239 k = 0.5000 0.2887 0.3848 ( 1762 PWs) bands (ev): -32.4867 -32.4867 -13.5699 -13.5664 -12.2235 -12.2164 -12.0669 -12.0649 -2.6834 -2.6737 5.2014 5.3101 6.0524 6.1266 6.6704 6.7015 7.3271 7.3282 12.8143 12.8461 14.3682 14.3920 14.5165 14.6042 15.4129 15.4366 k = 0.5000 0.2887 0.3728 ( 1766 PWs) bands (ev): -32.4869 -32.4869 -13.5694 -13.5656 -12.2227 -12.2151 -12.0664 -12.0643 -2.6843 -2.6738 5.1484 5.2549 6.0830 6.1500 6.7218 6.7576 7.3464 7.3478 12.7515 12.7838 14.3460 14.3730 14.4799 14.5704 15.3237 15.3502 k = 0.5000 0.2887 0.3607 ( 1758 PWs) bands (ev): -32.4872 -32.4872 -13.5688 -13.5647 -12.2219 -12.2137 -12.0659 -12.0636 -2.6852 -2.6739 5.0959 5.2000 6.1149 6.1751 6.7733 6.8136 7.3674 7.3693 12.6920 12.7245 14.3205 14.3507 14.4358 14.5282 15.2368 15.2660 k = 0.5000 0.2887 0.3487 ( 1754 PWs) bands (ev): -32.4874 -32.4874 -13.5681 -13.5638 -12.2210 -12.2123 -12.0652 -12.0628 -2.6862 -2.6741 5.0441 5.1456 6.1483 6.2020 6.8246 6.8688 7.3902 7.3924 12.6367 12.6693 14.2911 14.3246 14.3847 14.4781 15.1530 15.1849 k = 0.5000 0.2887 0.3367 ( 1750 PWs) bands (ev): -32.4877 -32.4877 -13.5674 -13.5629 -12.2201 -12.2110 -12.0643 -12.0619 -2.6871 -2.6743 4.9932 5.0921 6.1831 6.2308 6.8749 6.9227 7.4145 7.4172 12.5865 12.6190 14.2575 14.2942 14.3269 14.4204 15.0735 15.1079 k = 0.5000 0.2887 0.3247 ( 1754 PWs) bands (ev): -32.4880 -32.4880 -13.5667 -13.5619 -12.2191 -12.2097 -12.0634 -12.0610 -2.6881 -2.6747 4.9433 5.0395 6.2194 6.2614 6.9239 6.9748 7.4403 7.4436 12.5422 12.5745 14.2190 14.2589 14.2630 14.3555 14.9991 15.0356 k = 0.5000 0.2887 0.3126 ( 1764 PWs) bands (ev): -32.4883 -32.4883 -13.5659 -13.5610 -12.2182 -12.2085 -12.0623 -12.0599 -2.6892 -2.6752 4.8946 4.9880 6.2571 6.2938 6.9711 7.0249 7.4674 7.4713 12.5044 12.5364 14.1736 14.1951 14.2180 14.2841 14.9306 14.9687 k = 0.5000 0.2887 0.3006 ( 1764 PWs) bands (ev): -32.4886 -32.4886 -13.5651 -13.5600 -12.2172 -12.2073 -12.0611 -12.0587 -2.6902 -2.6758 4.8471 4.9378 6.2964 6.3281 7.0163 7.0725 7.4959 7.5003 12.4738 12.5053 14.1099 14.1352 14.1707 14.2074 14.8685 14.9076 k = 0.5000 0.2887 0.2886 ( 1760 PWs) bands (ev): -32.4889 -32.4889 -13.5643 -13.5590 -12.2162 -12.2062 -12.0596 -12.0573 -2.6912 -2.6764 4.8010 4.8889 6.3370 6.3641 7.0593 7.1175 7.5255 7.5305 12.4507 12.4817 14.0306 14.0812 14.1112 14.1319 14.8130 14.8523 k = 0.5000 0.2887 0.2766 ( 1760 PWs) bands (ev): -32.4892 -32.4892 -13.5634 -13.5581 -12.2153 -12.2052 -12.0581 -12.0558 -2.6923 -2.6772 4.7564 4.8414 6.3791 6.4017 7.0996 7.1596 7.5560 7.5616 12.4355 12.4659 13.9453 14.0245 14.0290 14.0691 14.7641 14.8028 k = 0.5000 0.2887 0.2645 ( 1760 PWs) bands (ev): -32.4895 -32.4895 -13.5625 -13.5572 -12.2144 -12.2043 -12.0564 -12.0543 -2.6934 -2.6781 4.7133 4.7954 6.4223 6.4408 7.1373 7.1985 7.5875 7.5934 12.4286 12.4582 13.8558 13.9374 13.9644 14.0071 14.7212 14.7587 k = 0.5000 0.2887 0.2525 ( 1758 PWs) bands (ev): -32.4898 -32.4898 -13.5616 -13.5563 -12.2135 -12.2035 -12.0546 -12.0526 -2.6944 -2.6790 4.6719 4.7509 6.4667 6.4813 7.1721 7.2343 7.6196 7.6259 12.4301 12.4589 13.7630 13.8415 13.9015 13.9424 14.6839 14.7195 k = 0.5000 0.2887 0.2405 ( 1762 PWs) bands (ev): -32.4902 -32.4902 -13.5608 -13.5554 -12.2127 -12.2028 -12.0526 -12.0508 -2.6955 -2.6800 4.6321 4.7080 6.5121 6.5230 7.2040 7.2667 7.6523 7.6588 12.4402 12.4682 13.6677 13.7427 13.8366 13.8754 14.6512 14.6847 k = 0.5000 0.2887 0.2285 ( 1762 PWs) bands (ev): -32.4905 -32.4905 -13.5599 -13.5545 -12.2119 -12.2023 -12.0505 -12.0489 -2.6965 -2.6812 4.5940 4.6668 6.5583 6.5657 7.2330 7.2959 7.6854 7.6920 12.4590 12.4859 13.5705 13.6418 13.7703 13.8069 14.6226 14.6538 k = 0.5000 0.2887 0.2164 ( 1764 PWs) bands (ev): -32.4908 -32.4908 -13.5590 -13.5537 -12.2112 -12.2019 -12.0484 -12.0469 -2.6976 -2.6823 4.5577 4.6273 6.6051 6.6092 7.2591 7.3217 7.7187 7.7252 12.4863 12.5122 13.4723 13.5397 13.7035 13.7377 14.5974 14.6261 k = 0.5000 0.2887 0.2044 ( 1758 PWs) bands (ev): -32.4911 -32.4911 -13.5581 -13.5530 -12.2105 -12.2015 -12.0461 -12.0448 -2.6986 -2.6836 4.5233 4.5896 6.6523 6.6533 7.2823 7.3443 7.7520 7.7584 12.5221 12.5469 13.3739 13.4372 13.6368 13.6687 14.5751 14.6012 k = 0.5000 0.2887 0.1924 ( 1758 PWs) bands (ev): -32.4914 -32.4914 -13.5573 -13.5522 -12.2099 -12.2013 -12.0438 -12.0427 -2.6995 -2.6849 4.4907 4.5536 6.6978 6.6996 7.3028 7.3639 7.7853 7.7913 12.5661 12.5897 13.2759 13.3351 13.5709 13.6005 14.5552 14.5788 k = 0.5000 0.2887 0.1804 ( 1758 PWs) bands (ev): -32.4917 -32.4917 -13.5564 -13.5516 -12.2094 -12.2012 -12.0415 -12.0405 -2.7004 -2.6862 4.4600 4.5195 6.7422 6.7468 7.3206 7.3805 7.8181 7.8238 12.6182 12.6404 13.1792 13.2340 13.5064 13.5338 14.5373 14.5585 k = 0.5000 0.2887 0.1683 ( 1758 PWs) bands (ev): -32.4920 -32.4920 -13.5556 -13.5509 -12.2089 -12.2012 -12.0391 -12.0384 -2.7013 -2.6876 4.4313 4.4872 6.7864 6.7935 7.3360 7.3944 7.8505 7.8556 12.6780 12.6984 13.0847 13.1348 13.4437 13.4689 14.5213 14.5401 k = 0.5000 0.2887 0.1563 ( 1758 PWs) bands (ev): -32.4923 -32.4923 -13.5548 -13.5504 -12.2085 -12.2012 -12.0368 -12.0362 -2.7021 -2.6890 4.4045 4.4569 6.8300 6.8394 7.3492 7.4058 7.8820 7.8866 12.7451 12.7627 12.9939 13.0382 13.3834 13.4065 14.5069 14.5233 k = 0.5000 0.2887 0.1443 ( 1770 PWs) bands (ev): -32.4926 -32.4926 -13.5541 -13.5499 -12.2082 -12.2013 -12.0346 -12.0341 -2.7029 -2.6904 4.3798 4.4284 6.8727 6.8842 7.3603 7.4149 7.9126 7.9166 12.8190 12.8260 12.9143 12.9450 13.3258 13.3469 14.4939 14.5080 k = 0.5000 0.2887 0.1323 ( 1768 PWs) bands (ev): -32.4928 -32.4928 -13.5534 -13.5494 -12.2078 -12.2015 -12.0324 -12.0321 -2.7035 -2.6918 4.3571 4.4020 6.9140 6.9273 7.3697 7.4220 7.9419 7.9454 12.8049 12.8550 12.9000 12.9295 13.2714 13.2907 14.4822 14.4940 k = 0.5000 0.2887 0.1202 ( 1768 PWs) bands (ev): -32.4931 -32.4930 -13.5527 -13.5490 -12.2075 -12.2018 -12.0303 -12.0301 -2.7041 -2.6932 4.3365 4.3775 6.9537 6.9685 7.3776 7.4274 7.9697 7.9726 12.7295 12.7708 12.9856 13.0094 13.2208 13.2382 14.4719 14.4812 k = 0.5000 0.2887 0.1082 ( 1768 PWs) bands (ev): -32.4933 -32.4933 -13.5521 -13.5487 -12.2072 -12.2020 -12.0283 -12.0282 -2.7046 -2.6946 4.3180 4.3551 6.9913 7.0073 7.3842 7.4313 7.9958 7.9982 12.6556 12.6916 13.0759 13.0973 13.1755 13.1907 14.4627 14.4695 k = 0.5000 0.2887 0.0962 ( 1768 PWs) bands (ev): -32.4935 -32.4935 -13.5515 -13.5484 -12.2070 -12.2023 -12.0265 -12.0264 -2.7050 -2.6959 4.3016 4.3348 7.0264 7.0431 7.3900 7.4338 8.0199 8.0219 12.5868 12.6184 13.1265 13.1357 13.1825 13.1987 14.4546 14.4586 k = 0.5000 0.2887 0.0842 ( 1760 PWs) bands (ev): -32.4936 -32.4936 -13.5509 -13.5482 -12.2067 -12.2026 -12.0248 -12.0248 -2.7053 -2.6972 4.2873 4.3165 7.0587 7.0756 7.3950 7.4353 8.0418 8.0434 12.5244 12.5518 13.0899 13.1012 13.2772 13.2965 14.4477 14.4482 k = 0.5000 0.2887 0.0721 ( 1762 PWs) bands (ev): -32.4938 -32.4938 -13.5504 -13.5480 -12.2065 -12.2030 -12.0234 -12.0234 -2.7054 -2.6984 4.2752 4.3003 7.0878 7.1043 7.3996 7.4359 8.0614 8.0625 12.4691 12.4925 13.0564 13.0663 13.3802 13.3996 14.4374 14.4419 k = 0.5000 0.2887 0.0601 ( 1762 PWs) bands (ev): -32.4939 -32.4939 -13.5499 -13.5479 -12.2062 -12.2033 -12.0221 -12.0221 -2.7055 -2.6996 4.2653 4.2863 7.1134 7.1287 7.4039 7.4356 8.0782 8.0791 12.4216 12.4410 13.0276 13.0359 13.4860 13.5055 14.4235 14.4371 k = 0.5000 0.2887 0.0481 ( 1766 PWs) bands (ev): -32.4940 -32.4940 -13.5495 -13.5479 -12.2060 -12.2036 -12.0211 -12.0210 -2.7054 -2.7007 4.2575 4.2743 7.1351 7.1486 7.4081 7.4346 8.0923 8.0929 12.3822 12.3977 13.0038 13.0104 13.5933 13.6130 14.3959 14.4330 k = 0.5000 0.2887 0.0361 ( 1770 PWs) bands (ev): -32.4941 -32.4941 -13.5491 -13.5479 -12.2057 -12.2040 -12.0203 -12.0202 -2.7052 -2.7016 4.2519 4.2646 7.1528 7.1638 7.4123 7.4329 8.1034 8.1038 12.3516 12.3632 12.9853 12.9903 13.7004 13.7205 14.3367 14.3801 k = 0.5000 0.2887 0.0240 ( 1770 PWs) bands (ev): -32.4942 -32.4942 -13.5488 -13.5479 -12.2055 -12.2043 -12.0197 -12.0196 -2.7049 -2.7025 4.2485 4.2570 7.1662 7.1740 7.4165 7.4306 8.1115 8.1117 12.3300 12.3377 12.9722 12.9755 13.8049 13.8251 14.2574 14.2898 k = 0.5000 0.2887 0.0120 ( 1762 PWs) bands (ev): -32.4942 -32.4942 -13.5485 -13.5481 -12.2052 -12.2046 -12.0193 -12.0192 -2.7045 -2.7033 4.2474 4.2516 7.1752 7.1792 7.4206 7.4277 8.1164 8.1165 12.3177 12.3216 12.9647 12.9664 13.9006 13.9182 14.1785 14.2016 k = 0.5000 0.2887-0.0000 ( 1766 PWs) bands (ev): -32.4942 -32.4942 -13.5482 -13.5482 -12.2049 -12.2049 -12.0191 -12.0191 -2.7040 -2.7040 4.2484 4.2484 7.1796 7.1796 7.4243 7.4243 8.1180 8.1180 12.3149 12.3149 12.9627 12.9627 13.9587 13.9587 14.1443 14.1443 k = 0.3333 0.5774-0.0000 ( 1758 PWs) bands (ev): -32.4914 -32.4914 -13.5573 -13.5520 -12.2052 -12.1897 -12.0702 -12.0653 -2.6083 -2.5673 5.0231 5.0417 5.5040 5.6597 7.2281 7.2372 8.7458 8.8983 11.7037 11.7338 12.3978 12.4227 12.6989 12.7307 16.2298 16.2728 k = 0.3333 0.5774 0.0120 ( 1758 PWs) bands (ev): -32.4914 -32.4914 -13.5573 -13.5520 -12.2051 -12.1896 -12.0704 -12.0655 -2.6084 -2.5674 5.0236 5.0422 5.5057 5.6615 7.2254 7.2344 8.7402 8.8921 11.7115 11.7412 12.4021 12.4271 12.7005 12.7322 16.2244 16.2676 k = 0.3333 0.5774 0.0240 ( 1764 PWs) bands (ev): -32.4914 -32.4914 -13.5574 -13.5521 -12.2049 -12.1895 -12.0709 -12.0660 -2.6086 -2.5678 5.0251 5.0434 5.5110 5.6670 7.2174 7.2261 8.7235 8.8738 11.7348 11.7631 12.4151 12.4402 12.7050 12.7366 16.2086 16.2521 k = 0.3333 0.5774 0.0361 ( 1770 PWs) bands (ev): -32.4913 -32.4913 -13.5574 -13.5523 -12.2044 -12.1893 -12.0716 -12.0669 -2.6088 -2.5683 5.0276 5.0455 5.5199 5.6761 7.2042 7.2123 8.6963 8.8440 11.7730 11.7991 12.4366 12.4619 12.7126 12.7440 16.1832 16.2273 k = 0.3333 0.5774 0.0481 ( 1770 PWs) bands (ev): -32.4912 -32.4912 -13.5575 -13.5525 -12.2038 -12.1890 -12.0727 -12.0680 -2.6092 -2.5691 5.0312 5.0484 5.5322 5.6889 7.1861 7.1933 8.6594 8.8036 11.8250 11.8483 12.4663 12.4918 12.7233 12.7543 16.1494 16.1941 k = 0.3333 0.5774 0.0601 ( 1770 PWs) bands (ev): -32.4911 -32.4911 -13.5577 -13.5529 -12.2030 -12.1886 -12.0741 -12.0695 -2.6097 -2.5701 5.0357 5.0521 5.5479 5.7052 7.1633 7.1694 8.6137 8.7539 11.8897 11.9098 12.5038 12.5296 12.7371 12.7676 16.1088 16.1537 k = 0.3333 0.5774 0.0721 ( 1770 PWs) bands (ev): -32.4910 -32.4910 -13.5578 -13.5532 -12.2021 -12.1881 -12.0758 -12.0713 -2.6103 -2.5713 5.0412 5.0566 5.5670 5.7250 7.1360 7.1409 8.5604 8.6960 11.9659 11.9824 12.5487 12.5746 12.7539 12.7838 16.0627 16.1076 k = 0.3333 0.5774 0.0842 ( 1770 PWs) bands (ev): -32.4909 -32.4908 -13.5580 -13.5537 -12.2010 -12.1875 -12.0778 -12.0734 -2.6110 -2.5727 5.0477 5.0620 5.5894 5.7483 7.1048 7.1082 8.5005 8.6313 12.0520 12.0649 12.6003 12.6262 12.7739 12.8028 16.0124 16.0569 k = 0.3333 0.5774 0.0962 ( 1770 PWs) bands (ev): -32.4907 -32.4907 -13.5582 -13.5542 -12.1997 -12.1869 -12.0800 -12.0758 -2.6118 -2.5743 5.0553 5.0682 5.6151 5.7749 7.0700 7.0717 8.4352 8.5608 12.1470 12.1562 12.6582 12.6836 12.7973 12.8247 15.9590 16.0029 k = 0.3333 0.5774 0.1082 ( 1773 PWs) bands (ev): -32.4905 -32.4905 -13.5584 -13.5547 -12.1983 -12.1862 -12.0825 -12.0785 -2.6126 -2.5761 5.0638 5.0751 5.6438 5.8048 7.0320 7.0320 8.3654 8.4858 12.2496 12.2553 12.7217 12.7452 12.8246 12.8493 15.9037 15.9464 k = 0.3333 0.5774 0.1202 ( 1773 PWs) bands (ev): -32.4903 -32.4903 -13.5587 -13.5554 -12.1968 -12.1854 -12.0852 -12.0814 -2.6136 -2.5781 5.0733 5.0829 5.6756 5.8378 6.9894 6.9912 8.2920 8.4073 12.3588 12.3612 12.7899 12.8075 12.8588 12.8768 15.8472 15.8885 k = 0.3333 0.5774 0.1323 ( 1773 PWs) bands (ev): -32.4900 -32.4900 -13.5590 -13.5561 -12.1951 -12.1846 -12.0881 -12.0845 -2.6147 -2.5802 5.0839 5.0915 5.7102 5.8739 6.9445 6.9481 8.2159 8.3259 12.4730 12.4734 12.8603 12.8623 12.9070 12.9091 15.7903 15.8298 k = 0.3333 0.5774 0.1443 ( 1770 PWs) bands (ev): -32.4898 -32.4898 -13.5593 -13.5568 -12.1933 -12.1837 -12.0912 -12.0878 -2.6158 -2.5825 5.0954 5.1008 5.7475 5.9128 6.8976 6.9032 8.1379 8.2426 12.5898 12.5927 12.9011 12.9379 12.9400 12.9772 15.7338 15.7712 k = 0.3333 0.5774 0.1563 ( 1770 PWs) bands (ev): -32.4895 -32.4895 -13.5597 -13.5576 -12.1915 -12.1827 -12.0944 -12.0914 -2.6170 -2.5850 5.1079 5.1109 5.7874 5.9545 6.8493 6.8568 8.0584 8.1579 12.7110 12.7155 12.9393 12.9761 13.0161 13.0526 15.6782 15.7130 k = 0.3333 0.5774 0.1683 ( 1770 PWs) bands (ev): -32.4892 -32.4892 -13.5601 -13.5584 -12.1895 -12.1817 -12.0978 -12.0951 -2.6183 -2.5876 5.1214 5.1217 5.8297 5.9987 6.7999 6.8093 7.9781 8.0724 12.8360 12.8401 12.9783 13.0161 13.0960 13.1310 15.6241 15.6560 k = 0.3333 0.5774 0.1804 ( 1761 PWs) bands (ev): -32.4890 -32.4889 -13.5605 -13.5593 -12.1874 -12.1806 -12.1014 -12.0989 -2.6197 -2.5903 5.1333 5.1359 5.8740 6.0453 6.7500 6.7611 7.8975 7.9865 12.9617 12.9641 13.0190 13.0643 13.1767 13.2105 15.5720 15.6007 k = 0.3333 0.5774 0.1924 ( 1764 PWs) bands (ev): -32.4887 -32.4887 -13.5609 -13.5602 -12.1852 -12.1795 -12.1050 -12.1028 -2.6211 -2.5931 5.1456 5.1513 5.9202 6.0941 6.6999 6.7126 7.8169 7.9007 13.0581 13.0614 13.0948 13.1420 13.2575 13.2899 15.5225 15.5476 k = 0.3333 0.5774 0.2044 ( 1761 PWs) bands (ev): -32.4884 -32.4883 -13.5614 -13.5612 -12.1830 -12.1784 -12.1087 -12.1069 -2.6225 -2.5960 5.1586 5.1677 5.9680 6.1450 6.6501 6.6641 7.7367 7.8152 13.1054 13.1170 13.2276 13.2608 13.3374 13.3683 15.4761 15.4971 k = 0.3333 0.5774 0.2164 ( 1761 PWs) bands (ev): -32.4880 -32.4880 -13.5621 -13.5618 -12.1807 -12.1773 -12.1125 -12.1110 -2.6240 -2.5990 5.1722 5.1851 6.0169 6.1975 6.6011 6.6159 7.6573 7.7304 13.1510 13.1659 13.3621 13.3928 13.4157 13.4445 15.4333 15.4497 k = 0.3333 0.5774 0.2285 ( 1767 PWs) bands (ev): -32.4877 -32.4877 -13.5632 -13.5624 -12.1784 -12.1761 -12.1163 -12.1151 -2.6255 -2.6021 5.1865 5.2034 6.0664 6.2516 6.5536 6.5682 7.5788 7.6466 13.1978 13.2133 13.4908 13.4984 13.5177 13.5286 15.3946 15.4059 k = 0.3333 0.5774 0.2405 ( 1767 PWs) bands (ev): -32.4874 -32.4874 -13.5642 -13.5629 -12.1761 -12.1749 -12.1202 -12.1193 -2.6270 -2.6051 5.2014 5.2226 6.1156 6.3069 6.5083 6.5214 7.5016 7.5639 13.2455 13.2607 13.5634 13.5870 13.6347 13.6661 15.3605 15.3662 k = 0.3333 0.5774 0.2525 ( 1764 PWs) bands (ev): -32.4871 -32.4871 -13.5653 -13.5634 -12.1739 -12.1736 -12.1239 -12.1234 -2.6286 -2.6082 5.2169 5.2427 6.1628 6.3632 6.4670 6.4757 7.4258 7.4825 13.2939 13.3082 13.6314 13.6515 13.7719 13.8043 15.3310 15.3314 k = 0.3333 0.5774 0.2645 ( 1764 PWs) bands (ev): -32.4868 -32.4868 -13.5663 -13.5640 -12.1726 -12.1714 -12.1277 -12.1275 -2.6301 -2.6114 5.2329 5.2637 6.2045 6.4202 6.4312 6.4331 7.3517 7.4027 13.3423 13.3557 13.6945 13.7104 13.9092 13.9427 15.3007 15.3076 k = 0.3333 0.5774 0.2766 ( 1770 PWs) bands (ev): -32.4864 -32.4864 -13.5674 -13.5646 -12.1715 -12.1691 -12.1316 -12.1314 -2.6317 -2.6145 5.2494 5.2855 6.2326 6.3882 6.4147 6.4775 7.2794 7.3246 13.3902 13.4025 13.7518 13.7632 14.0462 14.0809 15.2757 15.2893 k = 0.3333 0.5774 0.2886 ( 1770 PWs) bands (ev): -32.4861 -32.4861 -13.5684 -13.5651 -12.1703 -12.1668 -12.1356 -12.1350 -2.6332 -2.6175 5.2664 5.3081 6.2364 6.3469 6.4221 6.5349 7.2091 7.2485 13.4372 13.4482 13.8030 13.8094 14.1826 14.2185 15.2562 15.2765 k = 0.3333 0.5774 0.3006 ( 1770 PWs) bands (ev): -32.4858 -32.4858 -13.5695 -13.5657 -12.1692 -12.1646 -12.1395 -12.1386 -2.6348 -2.6205 5.2837 5.3315 6.2184 6.3074 6.4529 6.5918 7.1410 7.1744 13.4824 13.4922 13.8475 13.8488 14.3181 14.3550 15.2423 15.2670 k = 0.3333 0.5774 0.3126 ( 1758 PWs) bands (ev): -32.4855 -32.4855 -13.5705 -13.5662 -12.1681 -12.1624 -12.1432 -12.1420 -2.6362 -2.6235 5.3013 5.3556 6.1899 6.2698 6.4955 6.6478 7.0752 7.1027 13.5250 13.5337 13.8814 13.8854 14.4522 14.4900 15.2231 15.2340 k = 0.3333 0.5774 0.3247 ( 1764 PWs) bands (ev): -32.4852 -32.4852 -13.5715 -13.5668 -12.1670 -12.1603 -12.1468 -12.1452 -2.6377 -2.6264 5.3191 5.3804 6.1582 6.2344 6.5425 6.7023 7.0118 7.0338 13.5642 13.5718 13.9074 13.9166 14.5845 14.6231 15.1389 15.1843 k = 0.3333 0.5774 0.3367 ( 1764 PWs) bands (ev): -32.4850 -32.4850 -13.5725 -13.5674 -12.1660 -12.1583 -12.1503 -12.1484 -2.6391 -2.6291 5.3370 5.4056 6.1260 6.2012 6.5906 6.7540 6.9511 6.9686 13.5989 13.6056 13.9273 13.9415 14.7147 14.7539 15.0615 15.1023 k = 0.3333 0.5774 0.3487 ( 1764 PWs) bands (ev): -32.4847 -32.4847 -13.5734 -13.5679 -12.1650 -12.1564 -12.1535 -12.1513 -2.6404 -2.6317 5.3549 5.4313 6.0948 6.1703 6.6384 6.7984 6.8932 6.9116 13.6283 13.6341 13.9418 13.9606 14.8422 14.8815 14.9943 15.0311 k = 0.3333 0.5774 0.3607 ( 1749 PWs) bands (ev): -32.4844 -32.4844 -13.5743 -13.5684 -12.1641 -12.1566 -12.1545 -12.1540 -2.6417 -2.6342 5.3725 5.4573 6.0652 6.1419 6.6848 6.8070 6.8384 6.8909 13.6516 13.6568 13.9515 13.9746 14.9382 14.9662 14.9668 15.0107 k = 0.3333 0.5774 0.3728 ( 1749 PWs) bands (ev): -32.4842 -32.4842 -13.5751 -13.5689 -12.1633 -12.1594 -12.1566 -12.1528 -2.6428 -2.6366 5.3899 5.4834 6.0376 6.1159 6.7292 6.7637 6.7867 6.9224 13.6683 13.6729 13.9573 13.9842 14.8936 14.9195 15.0877 15.1292 k = 0.3333 0.5774 0.3848 ( 1767 PWs) bands (ev): -32.4840 -32.4840 -13.5759 -13.5694 -12.1625 -12.1620 -12.1590 -12.1513 -2.6439 -2.6387 5.4066 5.5093 6.0122 6.0926 6.7114 6.7384 6.7710 6.9632 13.6782 13.6825 13.9599 13.9903 14.8604 14.8818 15.2043 15.2456 k = 0.3333 0.5774 0.3968 ( 1767 PWs) bands (ev): -32.4838 -32.4838 -13.5766 -13.5698 -12.1644 -12.1618 -12.1611 -12.1499 -2.6449 -2.6407 5.4226 5.5349 5.9892 6.0718 6.6603 6.6938 6.8098 7.0030 13.6819 13.6858 13.9603 13.9936 14.8377 14.8544 15.2844 15.3166 k = 0.3333 0.5774 0.4088 ( 1767 PWs) bands (ev): -32.4836 -32.4836 -13.5772 -13.5702 -12.1666 -12.1630 -12.1611 -12.1486 -2.6458 -2.6425 5.4376 5.5596 5.9687 6.0537 6.6124 6.6533 6.8451 7.0397 13.6803 13.6840 13.9589 13.9949 14.8241 14.8363 15.2982 15.3769 k = 0.3333 0.5774 0.4209 ( 1767 PWs) bands (ev): -32.4835 -32.4835 -13.5778 -13.5705 -12.1684 -12.1647 -12.1606 -12.1475 -2.6466 -2.6440 5.4513 5.5831 5.9508 6.0382 6.5686 6.6171 6.8765 7.0726 13.6748 13.6782 13.9566 13.9947 14.8178 14.8258 15.3113 15.3922 k = 0.3333 0.5774 0.4329 ( 1761 PWs) bands (ev): -32.4833 -32.4833 -13.5783 -13.5708 -12.1700 -12.1661 -12.1601 -12.1465 -2.6473 -2.6454 5.4635 5.6048 5.9355 6.0254 6.5296 6.5856 6.9037 7.1013 13.6668 13.6700 13.9539 13.9938 14.8169 14.8211 15.3232 15.4059 k = 0.3333 0.5774 0.4449 ( 1749 PWs) bands (ev): -32.4832 -32.4832 -13.5787 -13.5711 -12.1713 -12.1673 -12.1597 -12.1457 -2.6479 -2.6465 5.4739 5.6240 5.9229 6.0150 6.4961 6.5591 6.9264 7.1252 13.6580 13.6609 13.9511 13.9924 14.8192 14.8203 15.3335 15.4176 k = 0.3333 0.5774 0.4569 ( 1752 PWs) bands (ev): -32.4831 -32.4831 -13.5790 -13.5713 -12.1723 -12.1682 -12.1593 -12.1450 -2.6483 -2.6474 5.4823 5.6401 5.9131 6.0072 6.4689 6.5380 6.9444 7.1441 13.6496 13.6523 13.9486 13.9909 14.8215 14.8231 15.3418 15.4270 k = 0.3333 0.5774 0.4690 ( 1752 PWs) bands (ev): -32.4831 -32.4831 -13.5792 -13.5714 -12.1731 -12.1689 -12.1591 -12.1446 -2.6487 -2.6480 5.4885 5.6522 5.9061 6.0017 6.4487 6.5227 6.9574 7.1578 13.6428 13.6454 13.9467 13.9897 14.8235 14.8269 15.3480 15.4338 k = 0.3333 0.5774 0.4810 ( 1752 PWs) bands (ev): -32.4830 -32.4830 -13.5794 -13.5715 -12.1735 -12.1693 -12.1590 -12.1443 -2.6488 -2.6484 5.4922 5.6598 5.9019 5.9984 6.4363 6.5133 6.9652 7.1661 13.6384 13.6409 13.9455 13.9889 14.8252 14.8297 15.3517 15.4380 k = 0.3333 0.5774 0.4930 ( 1746 PWs) bands (ev): -32.4830 -32.4830 -13.5794 -13.5715 -12.1737 -12.1694 -12.1589 -12.1442 -2.6489 -2.6485 5.4935 5.6624 5.9005 5.9973 6.4322 6.5102 6.9678 7.1689 13.6369 13.6393 13.9451 13.9886 14.8258 14.8307 15.3530 15.4394 Writing output data file YHSe.save init_run : 0.56s CPU 0.32s WALL ( 1 calls) electrons : 116.48s CPU 62.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 116.44s CPU 62.83s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.12s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 394 calls) cegterg : 104.00s CPU 55.16s WALL ( 472 calls) Called by sum_band: Called by *egterg: h_psi : 46.88s CPU 25.84s WALL ( 6837 calls) s_psi : 1.88s CPU 1.03s WALL ( 6837 calls) g_psi : 0.13s CPU 0.06s WALL ( 5971 calls) cdiaghg : 55.00s CPU 28.29s WALL ( 6365 calls) cegterg:over : 3.15s CPU 1.73s WALL ( 5971 calls) cegterg:upda : 2.51s CPU 1.30s WALL ( 5971 calls) cegterg:last : 1.29s CPU 0.73s WALL ( 1260 calls) cdiaghg:chol : 2.51s CPU 1.35s WALL ( 6365 calls) cdiaghg:inve : 0.84s CPU 0.45s WALL ( 6365 calls) cdiaghg:para : 3.19s CPU 1.67s WALL ( 12730 calls) Called by h_psi: h_psi:vloc : 42.37s CPU 23.40s WALL ( 6837 calls) h_psi:vnl : 4.43s CPU 2.40s WALL ( 6837 calls) add_vuspsi : 2.49s CPU 1.37s WALL ( 6837 calls) General routines calbec : 1.90s CPU 1.00s WALL ( 6837 calls) fft : 0.09s CPU 0.05s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.56s CPU 21.89s WALL ( 400000 calls) interpolate : 0.01s CPU 0.00s WALL ( 4 calls) davcio : 0.60s CPU 0.46s WALL ( 788 calls) Parallel routines fft_scatter : 25.66s CPU 14.09s WALL ( 400023 calls) PWSCF : 2m 4.93s CPU 1m19.62s WALL This run was terminated on: 4: 1:51 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=