Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:56:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SiH.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 18 5 718 535 85 Max 23 19 6 725 547 94 Sum 805 673 199 25957 19497 3211 bravais-lattice index = 14 lattice parameter (alat) = 7.2377 a.u. unit-cell volume = 462.9333 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.237651 celldm(2)= 1.000000 celldm(3)= 1.409922 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 1.409922 ) 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 0.709259 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 361 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0027701 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0027701 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0027701 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0027701 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0027701 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0027701 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0027701 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0027701 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0027701 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0027701 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0027701 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0027701 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0027701 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0027701 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0027701 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0027701 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0027701 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0027701 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0027701 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0027701 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0027701 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0027701 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0027701 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027701 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0027701 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0027701 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0027701 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0027701 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0027701 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0027701 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0027701 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0027701 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0027701 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0027701 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0027701 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0027701 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0027701 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0027701 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0027701 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0027701 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0027701 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0027701 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0027701 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0027701 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0027701 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0027701 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0027701 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027701 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027701 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0027701 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0027701 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0027701 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0027701 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0027701 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0027701 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0027701 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0027701 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0027701 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0027701 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0027701 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0027701 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0027701 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0027701 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0027701 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0027701 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0027701 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0027701 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0027701 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0027701 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0027701 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0027701 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0027701 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0027701 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0027701 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0027701 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0027701 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027701 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027701 k( 80) = ( 0.3272727 0.5668530 -0.0000000), wk = 0.0027701 k( 81) = ( 0.3212121 0.5563557 -0.0000000), wk = 0.0027701 k( 82) = ( 0.3151515 0.5458584 -0.0000000), wk = 0.0027701 k( 83) = ( 0.3090909 0.5353612 -0.0000000), wk = 0.0027701 k( 84) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0027701 k( 85) = ( 0.2969697 0.5143666 -0.0000000), wk = 0.0027701 k( 86) = ( 0.2909091 0.5038693 -0.0000000), wk = 0.0027701 k( 87) = ( 0.2848485 0.4933720 -0.0000000), wk = 0.0027701 k( 88) = ( 0.2787879 0.4828748 -0.0000000), wk = 0.0027701 k( 89) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0027701 k( 90) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0027701 k( 91) = ( 0.2606061 0.4513829 -0.0000000), wk = 0.0027701 k( 92) = ( 0.2545455 0.4408857 -0.0000000), wk = 0.0027701 k( 93) = ( 0.2484849 0.4303884 -0.0000000), wk = 0.0027701 k( 94) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0027701 k( 95) = ( 0.2363636 0.4093938 -0.0000000), wk = 0.0027701 k( 96) = ( 0.2303030 0.3988965 -0.0000000), wk = 0.0027701 k( 97) = ( 0.2242424 0.3883993 -0.0000000), wk = 0.0027701 k( 98) = ( 0.2181818 0.3779020 -0.0000000), wk = 0.0027701 k( 99) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0027701 k( 100) = ( 0.2060606 0.3569074 -0.0000000), wk = 0.0027701 k( 101) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0027701 k( 102) = ( 0.1939394 0.3359129 -0.0000000), wk = 0.0027701 k( 103) = ( 0.1878788 0.3254156 -0.0000000), wk = 0.0027701 k( 104) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0027701 k( 105) = ( 0.1757576 0.3044211 -0.0000000), wk = 0.0027701 k( 106) = ( 0.1696970 0.2939238 -0.0000000), wk = 0.0027701 k( 107) = ( 0.1636364 0.2834265 -0.0000000), wk = 0.0027701 k( 108) = ( 0.1575758 0.2729292 -0.0000000), wk = 0.0027701 k( 109) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0027701 k( 110) = ( 0.1454545 0.2519347 -0.0000000), wk = 0.0027701 k( 111) = ( 0.1393939 0.2414374 -0.0000000), wk = 0.0027701 k( 112) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0027701 k( 113) = ( 0.1272727 0.2204428 -0.0000000), wk = 0.0027701 k( 114) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0027701 k( 115) = ( 0.1151515 0.1994483 -0.0000000), wk = 0.0027701 k( 116) = ( 0.1090909 0.1889510 -0.0000000), wk = 0.0027701 k( 117) = ( 0.1030303 0.1784537 -0.0000000), wk = 0.0027701 k( 118) = ( 0.0969697 0.1679564 -0.0000000), wk = 0.0027701 k( 119) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0027701 k( 120) = ( 0.0848485 0.1469619 -0.0000000), wk = 0.0027701 k( 121) = ( 0.0787879 0.1364646 -0.0000000), wk = 0.0027701 k( 122) = ( 0.0727273 0.1259673 -0.0000000), wk = 0.0027701 k( 123) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0027701 k( 124) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0027701 k( 125) = ( 0.0545455 0.0944755 -0.0000000), wk = 0.0027701 k( 126) = ( 0.0484849 0.0839782 -0.0000000), wk = 0.0027701 k( 127) = ( 0.0424242 0.0734809 -0.0000000), wk = 0.0027701 k( 128) = ( 0.0363636 0.0629837 -0.0000000), wk = 0.0027701 k( 129) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0027701 k( 130) = ( 0.0242424 0.0419891 -0.0000000), wk = 0.0027701 k( 131) = ( 0.0181818 0.0314918 -0.0000000), wk = 0.0027701 k( 132) = ( 0.0121212 0.0209946 -0.0000000), wk = 0.0027701 k( 133) = ( 0.0060606 0.0104973 -0.0000000), wk = 0.0027701 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 136) = ( 0.0000000 0.0000000 0.0118210), wk = 0.0027701 k( 137) = ( 0.0000000 0.0000000 0.0236420), wk = 0.0027701 k( 138) = ( 0.0000000 0.0000000 0.0354630), wk = 0.0027701 k( 139) = ( 0.0000000 0.0000000 0.0472840), wk = 0.0027701 k( 140) = ( 0.0000000 0.0000000 0.0591049), wk = 0.0027701 k( 141) = ( 0.0000000 0.0000000 0.0709259), wk = 0.0027701 k( 142) = ( 0.0000000 0.0000000 0.0827469), wk = 0.0027701 k( 143) = ( 0.0000000 0.0000000 0.0945679), wk = 0.0027701 k( 144) = ( 0.0000000 0.0000000 0.1063889), wk = 0.0027701 k( 145) = ( 0.0000000 0.0000000 0.1182099), wk = 0.0027701 k( 146) = ( 0.0000000 0.0000000 0.1300309), wk = 0.0027701 k( 147) = ( 0.0000000 0.0000000 0.1418519), wk = 0.0027701 k( 148) = ( 0.0000000 0.0000000 0.1536728), wk = 0.0027701 k( 149) = ( 0.0000000 0.0000000 0.1654938), wk = 0.0027701 k( 150) = ( 0.0000000 0.0000000 0.1773148), wk = 0.0027701 k( 151) = ( 0.0000000 0.0000000 0.1891358), wk = 0.0027701 k( 152) = ( 0.0000000 0.0000000 0.2009568), wk = 0.0027701 k( 153) = ( 0.0000000 0.0000000 0.2127778), wk = 0.0027701 k( 154) = ( 0.0000000 0.0000000 0.2245988), wk = 0.0027701 k( 155) = ( 0.0000000 0.0000000 0.2364198), wk = 0.0027701 k( 156) = ( 0.0000000 0.0000000 0.2482407), wk = 0.0027701 k( 157) = ( 0.0000000 0.0000000 0.2600617), wk = 0.0027701 k( 158) = ( 0.0000000 0.0000000 0.2718827), wk = 0.0027701 k( 159) = ( 0.0000000 0.0000000 0.2837037), wk = 0.0027701 k( 160) = ( 0.0000000 0.0000000 0.2955247), wk = 0.0027701 k( 161) = ( 0.0000000 0.0000000 0.3073457), wk = 0.0027701 k( 162) = ( 0.0000000 0.0000000 0.3191667), wk = 0.0027701 k( 163) = ( 0.0000000 0.0000000 0.3309877), wk = 0.0027701 k( 164) = ( 0.0000000 0.0000000 0.3428086), wk = 0.0027701 k( 165) = ( 0.0000000 0.0000000 0.3546296), wk = 0.0027701 k( 166) = ( 0.0000000 0.0000000 0.3546296), wk = 0.0027701 k( 167) = ( 0.0104167 0.0060141 0.3546296), wk = 0.0027701 k( 168) = ( 0.0208333 0.0120281 0.3546296), wk = 0.0027701 k( 169) = ( 0.0312500 0.0180422 0.3546296), wk = 0.0027701 k( 170) = ( 0.0416667 0.0240563 0.3546296), wk = 0.0027701 k( 171) = ( 0.0520833 0.0300703 0.3546296), wk = 0.0027701 k( 172) = ( 0.0625000 0.0360844 0.3546296), wk = 0.0027701 k( 173) = ( 0.0729167 0.0420985 0.3546296), wk = 0.0027701 k( 174) = ( 0.0833333 0.0481125 0.3546296), wk = 0.0027701 k( 175) = ( 0.0937500 0.0541266 0.3546296), wk = 0.0027701 k( 176) = ( 0.1041667 0.0601407 0.3546296), wk = 0.0027701 k( 177) = ( 0.1145833 0.0661547 0.3546296), wk = 0.0027701 k( 178) = ( 0.1250000 0.0721688 0.3546296), wk = 0.0027701 k( 179) = ( 0.1354167 0.0781829 0.3546296), wk = 0.0027701 k( 180) = ( 0.1458333 0.0841969 0.3546296), wk = 0.0027701 k( 181) = ( 0.1562500 0.0902110 0.3546296), wk = 0.0027701 k( 182) = ( 0.1666667 0.0962250 0.3546296), wk = 0.0027701 k( 183) = ( 0.1770833 0.1022391 0.3546296), wk = 0.0027701 k( 184) = ( 0.1875000 0.1082532 0.3546296), wk = 0.0027701 k( 185) = ( 0.1979167 0.1142672 0.3546296), wk = 0.0027701 k( 186) = ( 0.2083333 0.1202813 0.3546296), wk = 0.0027701 k( 187) = ( 0.2187500 0.1262954 0.3546296), wk = 0.0027701 k( 188) = ( 0.2291667 0.1323094 0.3546296), wk = 0.0027701 k( 189) = ( 0.2395833 0.1383235 0.3546296), wk = 0.0027701 k( 190) = ( 0.2500000 0.1443376 0.3546296), wk = 0.0027701 k( 191) = ( 0.2604167 0.1503516 0.3546296), wk = 0.0027701 k( 192) = ( 0.2708333 0.1563657 0.3546296), wk = 0.0027701 k( 193) = ( 0.2812500 0.1623798 0.3546296), wk = 0.0027701 k( 194) = ( 0.2916667 0.1683938 0.3546296), wk = 0.0027701 k( 195) = ( 0.3020833 0.1744079 0.3546296), wk = 0.0027701 k( 196) = ( 0.3125000 0.1804220 0.3546296), wk = 0.0027701 k( 197) = ( 0.3229167 0.1864360 0.3546296), wk = 0.0027701 k( 198) = ( 0.3333333 0.1924501 0.3546296), wk = 0.0027701 k( 199) = ( 0.3437500 0.1984642 0.3546296), wk = 0.0027701 k( 200) = ( 0.3541667 0.2044782 0.3546296), wk = 0.0027701 k( 201) = ( 0.3645833 0.2104923 0.3546296), wk = 0.0027701 k( 202) = ( 0.3750000 0.2165064 0.3546296), wk = 0.0027701 k( 203) = ( 0.3854167 0.2225204 0.3546296), wk = 0.0027701 k( 204) = ( 0.3958333 0.2285345 0.3546296), wk = 0.0027701 k( 205) = ( 0.4062500 0.2345485 0.3546296), wk = 0.0027701 k( 206) = ( 0.4166667 0.2405626 0.3546296), wk = 0.0027701 k( 207) = ( 0.4270833 0.2465767 0.3546296), wk = 0.0027701 k( 208) = ( 0.4375000 0.2525907 0.3546296), wk = 0.0027701 k( 209) = ( 0.4479167 0.2586048 0.3546296), wk = 0.0027701 k( 210) = ( 0.4583333 0.2646189 0.3546296), wk = 0.0027701 k( 211) = ( 0.4687500 0.2706329 0.3546296), wk = 0.0027701 k( 212) = ( 0.4791667 0.2766470 0.3546296), wk = 0.0027701 k( 213) = ( 0.4895833 0.2826611 0.3546296), wk = 0.0027701 k( 214) = ( 0.5000000 0.2886751 0.3546296), wk = 0.0027701 k( 215) = ( 0.5000000 0.2886751 0.3546296), wk = 0.0027701 k( 216) = ( 0.4940476 0.2989850 0.3546296), wk = 0.0027701 k( 217) = ( 0.4880952 0.3092948 0.3546296), wk = 0.0027701 k( 218) = ( 0.4821429 0.3196046 0.3546296), wk = 0.0027701 k( 219) = ( 0.4761905 0.3299144 0.3546296), wk = 0.0027701 k( 220) = ( 0.4702381 0.3402243 0.3546296), wk = 0.0027701 k( 221) = ( 0.4642857 0.3505341 0.3546296), wk = 0.0027701 k( 222) = ( 0.4583333 0.3608439 0.3546296), wk = 0.0027701 k( 223) = ( 0.4523810 0.3711537 0.3546296), wk = 0.0027701 k( 224) = ( 0.4464286 0.3814636 0.3546296), wk = 0.0027701 k( 225) = ( 0.4404762 0.3917734 0.3546296), wk = 0.0027701 k( 226) = ( 0.4345238 0.4020832 0.3546296), wk = 0.0027701 k( 227) = ( 0.4285714 0.4123930 0.3546296), wk = 0.0027701 k( 228) = ( 0.4226190 0.4227029 0.3546296), wk = 0.0027701 k( 229) = ( 0.4166667 0.4330127 0.3546296), wk = 0.0027701 k( 230) = ( 0.4107143 0.4433225 0.3546296), wk = 0.0027701 k( 231) = ( 0.4047619 0.4536324 0.3546296), wk = 0.0027701 k( 232) = ( 0.3988095 0.4639422 0.3546296), wk = 0.0027701 k( 233) = ( 0.3928571 0.4742520 0.3546296), wk = 0.0027701 k( 234) = ( 0.3869048 0.4845618 0.3546296), wk = 0.0027701 k( 235) = ( 0.3809524 0.4948717 0.3546296), wk = 0.0027701 k( 236) = ( 0.3750000 0.5051815 0.3546296), wk = 0.0027701 k( 237) = ( 0.3690476 0.5154913 0.3546296), wk = 0.0027701 k( 238) = ( 0.3630952 0.5258011 0.3546296), wk = 0.0027701 k( 239) = ( 0.3571429 0.5361110 0.3546296), wk = 0.0027701 k( 240) = ( 0.3511905 0.5464208 0.3546296), wk = 0.0027701 k( 241) = ( 0.3452381 0.5567306 0.3546296), wk = 0.0027701 k( 242) = ( 0.3392857 0.5670404 0.3546296), wk = 0.0027701 k( 243) = ( 0.3333333 0.5773503 0.3546296), wk = 0.0027701 k( 244) = ( 0.3333333 0.5773503 0.3546296), wk = 0.0027701 k( 245) = ( 0.3272727 0.5668530 0.3546296), wk = 0.0027701 k( 246) = ( 0.3212121 0.5563557 0.3546296), wk = 0.0027701 k( 247) = ( 0.3151515 0.5458584 0.3546296), wk = 0.0027701 k( 248) = ( 0.3090909 0.5353612 0.3546296), wk = 0.0027701 k( 249) = ( 0.3030303 0.5248639 0.3546296), wk = 0.0027701 k( 250) = ( 0.2969697 0.5143666 0.3546296), wk = 0.0027701 k( 251) = ( 0.2909091 0.5038693 0.3546296), wk = 0.0027701 k( 252) = ( 0.2848485 0.4933720 0.3546296), wk = 0.0027701 k( 253) = ( 0.2787879 0.4828748 0.3546296), wk = 0.0027701 k( 254) = ( 0.2727273 0.4723775 0.3546296), wk = 0.0027701 k( 255) = ( 0.2666667 0.4618802 0.3546296), wk = 0.0027701 k( 256) = ( 0.2606061 0.4513829 0.3546296), wk = 0.0027701 k( 257) = ( 0.2545455 0.4408857 0.3546296), wk = 0.0027701 k( 258) = ( 0.2484849 0.4303884 0.3546296), wk = 0.0027701 k( 259) = ( 0.2424242 0.4198911 0.3546296), wk = 0.0027701 k( 260) = ( 0.2363636 0.4093938 0.3546296), wk = 0.0027701 k( 261) = ( 0.2303030 0.3988965 0.3546296), wk = 0.0027701 k( 262) = ( 0.2242424 0.3883993 0.3546296), wk = 0.0027701 k( 263) = ( 0.2181818 0.3779020 0.3546296), wk = 0.0027701 k( 264) = ( 0.2121212 0.3674047 0.3546296), wk = 0.0027701 k( 265) = ( 0.2060606 0.3569074 0.3546296), wk = 0.0027701 k( 266) = ( 0.2000000 0.3464102 0.3546296), wk = 0.0027701 k( 267) = ( 0.1939394 0.3359129 0.3546296), wk = 0.0027701 k( 268) = ( 0.1878788 0.3254156 0.3546296), wk = 0.0027701 k( 269) = ( 0.1818182 0.3149183 0.3546296), wk = 0.0027701 k( 270) = ( 0.1757576 0.3044211 0.3546296), wk = 0.0027701 k( 271) = ( 0.1696970 0.2939238 0.3546296), wk = 0.0027701 k( 272) = ( 0.1636364 0.2834265 0.3546296), wk = 0.0027701 k( 273) = ( 0.1575758 0.2729292 0.3546296), wk = 0.0027701 k( 274) = ( 0.1515151 0.2624319 0.3546296), wk = 0.0027701 k( 275) = ( 0.1454545 0.2519347 0.3546296), wk = 0.0027701 k( 276) = ( 0.1393939 0.2414374 0.3546296), wk = 0.0027701 k( 277) = ( 0.1333333 0.2309401 0.3546296), wk = 0.0027701 k( 278) = ( 0.1272727 0.2204428 0.3546296), wk = 0.0027701 k( 279) = ( 0.1212121 0.2099456 0.3546296), wk = 0.0027701 k( 280) = ( 0.1151515 0.1994483 0.3546296), wk = 0.0027701 k( 281) = ( 0.1090909 0.1889510 0.3546296), wk = 0.0027701 k( 282) = ( 0.1030303 0.1784537 0.3546296), wk = 0.0027701 k( 283) = ( 0.0969697 0.1679564 0.3546296), wk = 0.0027701 k( 284) = ( 0.0909091 0.1574592 0.3546296), wk = 0.0027701 k( 285) = ( 0.0848485 0.1469619 0.3546296), wk = 0.0027701 k( 286) = ( 0.0787879 0.1364646 0.3546296), wk = 0.0027701 k( 287) = ( 0.0727273 0.1259673 0.3546296), wk = 0.0027701 k( 288) = ( 0.0666667 0.1154701 0.3546296), wk = 0.0027701 k( 289) = ( 0.0606061 0.1049728 0.3546296), wk = 0.0027701 k( 290) = ( 0.0545455 0.0944755 0.3546296), wk = 0.0027701 k( 291) = ( 0.0484849 0.0839782 0.3546296), wk = 0.0027701 k( 292) = ( 0.0424242 0.0734809 0.3546296), wk = 0.0027701 k( 293) = ( 0.0363636 0.0629837 0.3546296), wk = 0.0027701 k( 294) = ( 0.0303030 0.0524864 0.3546296), wk = 0.0027701 k( 295) = ( 0.0242424 0.0419891 0.3546296), wk = 0.0027701 k( 296) = ( 0.0181818 0.0314918 0.3546296), wk = 0.0027701 k( 297) = ( 0.0121212 0.0209946 0.3546296), wk = 0.0027701 k( 298) = ( 0.0060606 0.0104973 0.3546296), wk = 0.0027701 k( 299) = ( 0.0000000 0.0000000 0.3546296), wk = 0.0027701 k( 300) = ( 0.5000000 0.2886751 0.3546296), wk = 0.0027701 k( 301) = ( 0.5000000 0.2886751 0.3428086), wk = 0.0027701 k( 302) = ( 0.5000000 0.2886751 0.3309877), wk = 0.0027701 k( 303) = ( 0.5000000 0.2886751 0.3191667), wk = 0.0027701 k( 304) = ( 0.5000000 0.2886751 0.3073457), wk = 0.0027701 k( 305) = ( 0.5000000 0.2886751 0.2955247), wk = 0.0027701 k( 306) = ( 0.5000000 0.2886751 0.2837037), wk = 0.0027701 k( 307) = ( 0.5000000 0.2886751 0.2718827), wk = 0.0027701 k( 308) = ( 0.5000000 0.2886751 0.2600617), wk = 0.0027701 k( 309) = ( 0.5000000 0.2886751 0.2482407), wk = 0.0027701 k( 310) = ( 0.5000000 0.2886751 0.2364198), wk = 0.0027701 k( 311) = ( 0.5000000 0.2886751 0.2245988), wk = 0.0027701 k( 312) = ( 0.5000000 0.2886751 0.2127778), wk = 0.0027701 k( 313) = ( 0.5000000 0.2886751 0.2009568), wk = 0.0027701 k( 314) = ( 0.5000000 0.2886751 0.1891358), wk = 0.0027701 k( 315) = ( 0.5000000 0.2886751 0.1773148), wk = 0.0027701 k( 316) = ( 0.5000000 0.2886751 0.1654938), wk = 0.0027701 k( 317) = ( 0.5000000 0.2886751 0.1536728), wk = 0.0027701 k( 318) = ( 0.5000000 0.2886751 0.1418519), wk = 0.0027701 k( 319) = ( 0.5000000 0.2886751 0.1300309), wk = 0.0027701 k( 320) = ( 0.5000000 0.2886751 0.1182099), wk = 0.0027701 k( 321) = ( 0.5000000 0.2886751 0.1063889), wk = 0.0027701 k( 322) = ( 0.5000000 0.2886751 0.0945679), wk = 0.0027701 k( 323) = ( 0.5000000 0.2886751 0.0827469), wk = 0.0027701 k( 324) = ( 0.5000000 0.2886751 0.0709259), wk = 0.0027701 k( 325) = ( 0.5000000 0.2886751 0.0591049), wk = 0.0027701 k( 326) = ( 0.5000000 0.2886751 0.0472840), wk = 0.0027701 k( 327) = ( 0.5000000 0.2886751 0.0354630), wk = 0.0027701 k( 328) = ( 0.5000000 0.2886751 0.0236420), wk = 0.0027701 k( 329) = ( 0.5000000 0.2886751 0.0118210), wk = 0.0027701 k( 330) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027701 k( 331) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027701 k( 332) = ( 0.3333333 0.5773503 0.0118210), wk = 0.0027701 k( 333) = ( 0.3333333 0.5773503 0.0236420), wk = 0.0027701 k( 334) = ( 0.3333333 0.5773503 0.0354630), wk = 0.0027701 k( 335) = ( 0.3333333 0.5773503 0.0472840), wk = 0.0027701 k( 336) = ( 0.3333333 0.5773503 0.0591049), wk = 0.0027701 k( 337) = ( 0.3333333 0.5773503 0.0709259), wk = 0.0027701 k( 338) = ( 0.3333333 0.5773503 0.0827469), wk = 0.0027701 k( 339) = ( 0.3333333 0.5773503 0.0945679), wk = 0.0027701 k( 340) = ( 0.3333333 0.5773503 0.1063889), wk = 0.0027701 k( 341) = ( 0.3333333 0.5773503 0.1182099), wk = 0.0027701 k( 342) = ( 0.3333333 0.5773503 0.1300309), wk = 0.0027701 k( 343) = ( 0.3333333 0.5773503 0.1418519), wk = 0.0027701 k( 344) = ( 0.3333333 0.5773503 0.1536728), wk = 0.0027701 k( 345) = ( 0.3333333 0.5773503 0.1654938), wk = 0.0027701 k( 346) = ( 0.3333333 0.5773503 0.1773148), wk = 0.0027701 k( 347) = ( 0.3333333 0.5773503 0.1891358), wk = 0.0027701 k( 348) = ( 0.3333333 0.5773503 0.2009568), wk = 0.0027701 k( 349) = ( 0.3333333 0.5773503 0.2127778), wk = 0.0027701 k( 350) = ( 0.3333333 0.5773503 0.2245988), wk = 0.0027701 k( 351) = ( 0.3333333 0.5773503 0.2364198), wk = 0.0027701 k( 352) = ( 0.3333333 0.5773503 0.2482407), wk = 0.0027701 k( 353) = ( 0.3333333 0.5773503 0.2600617), wk = 0.0027701 k( 354) = ( 0.3333333 0.5773503 0.2718827), wk = 0.0027701 k( 355) = ( 0.3333333 0.5773503 0.2837037), wk = 0.0027701 k( 356) = ( 0.3333333 0.5773503 0.2955247), wk = 0.0027701 k( 357) = ( 0.3333333 0.5773503 0.3073457), wk = 0.0027701 k( 358) = ( 0.3333333 0.5773503 0.3191667), wk = 0.0027701 k( 359) = ( 0.3333333 0.5773503 0.3309877), wk = 0.0027701 k( 360) = ( 0.3333333 0.5773503 0.3428086), wk = 0.0027701 k( 361) = ( 0.3333333 0.5773503 0.3546296), wk = 0.0027701 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0104167 -0.0000000 -0.0000000), wk = 0.0027701 k( 3) = ( 0.0208333 0.0000000 -0.0000000), wk = 0.0027701 k( 4) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0027701 k( 5) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0027701 k( 6) = ( 0.0520833 0.0000000 -0.0000000), wk = 0.0027701 k( 7) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0027701 k( 8) = ( 0.0729167 -0.0000000 -0.0000000), wk = 0.0027701 k( 9) = ( 0.0833333 0.0000000 -0.0000000), wk = 0.0027701 k( 10) = ( 0.0937500 -0.0000000 -0.0000000), wk = 0.0027701 k( 11) = ( 0.1041667 -0.0000000 -0.0000000), wk = 0.0027701 k( 12) = ( 0.1145833 0.0000000 -0.0000000), wk = 0.0027701 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0027701 k( 14) = ( 0.1354167 0.0000000 -0.0000000), wk = 0.0027701 k( 15) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0027701 k( 16) = ( 0.1562500 0.0000000 -0.0000000), wk = 0.0027701 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0027701 k( 18) = ( 0.1770833 -0.0000000 -0.0000000), wk = 0.0027701 k( 19) = ( 0.1875000 -0.0000000 -0.0000000), wk = 0.0027701 k( 20) = ( 0.1979167 0.0000000 -0.0000000), wk = 0.0027701 k( 21) = ( 0.2083333 0.0000000 -0.0000000), wk = 0.0027701 k( 22) = ( 0.2187500 -0.0000000 -0.0000000), wk = 0.0027701 k( 23) = ( 0.2291667 -0.0000000 -0.0000000), wk = 0.0027701 k( 24) = ( 0.2395833 0.0000000 -0.0000000), wk = 0.0027701 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0027701 k( 26) = ( 0.2604167 -0.0000000 -0.0000000), wk = 0.0027701 k( 27) = ( 0.2708333 -0.0000000 -0.0000000), wk = 0.0027701 k( 28) = ( 0.2812500 -0.0000000 -0.0000000), wk = 0.0027701 k( 29) = ( 0.2916667 0.0000000 -0.0000000), wk = 0.0027701 k( 30) = ( 0.3020833 -0.0000000 -0.0000000), wk = 0.0027701 k( 31) = ( 0.3125000 0.0000000 -0.0000000), wk = 0.0027701 k( 32) = ( 0.3229167 0.0000000 -0.0000000), wk = 0.0027701 k( 33) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0027701 k( 34) = ( 0.3437500 -0.0000000 -0.0000000), wk = 0.0027701 k( 35) = ( 0.3541667 -0.0000000 -0.0000000), wk = 0.0027701 k( 36) = ( 0.3645833 -0.0000000 -0.0000000), wk = 0.0027701 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0027701 k( 38) = ( 0.3854167 0.0000000 -0.0000000), wk = 0.0027701 k( 39) = ( 0.3958333 0.0000000 -0.0000000), wk = 0.0027701 k( 40) = ( 0.4062500 0.0000000 -0.0000000), wk = 0.0027701 k( 41) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0027701 k( 42) = ( 0.4270833 -0.0000000 -0.0000000), wk = 0.0027701 k( 43) = ( 0.4375000 -0.0000000 -0.0000000), wk = 0.0027701 k( 44) = ( 0.4479167 -0.0000000 -0.0000000), wk = 0.0027701 k( 45) = ( 0.4583333 -0.0000000 -0.0000000), wk = 0.0027701 k( 46) = ( 0.4687500 0.0000000 -0.0000000), wk = 0.0027701 k( 47) = ( 0.4791667 0.0000000 -0.0000000), wk = 0.0027701 k( 48) = ( 0.4895833 0.0000000 -0.0000000), wk = 0.0027701 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027701 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027701 k( 51) = ( 0.4940476 0.0119048 -0.0000000), wk = 0.0027701 k( 52) = ( 0.4880952 0.0238095 -0.0000000), wk = 0.0027701 k( 53) = ( 0.4821429 0.0357143 -0.0000000), wk = 0.0027701 k( 54) = ( 0.4761905 0.0476191 -0.0000000), wk = 0.0027701 k( 55) = ( 0.4702381 0.0595238 -0.0000000), wk = 0.0027701 k( 56) = ( 0.4642857 0.0714286 -0.0000000), wk = 0.0027701 k( 57) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0027701 k( 58) = ( 0.4523810 0.0952381 -0.0000000), wk = 0.0027701 k( 59) = ( 0.4464286 0.1071429 -0.0000000), wk = 0.0027701 k( 60) = ( 0.4404762 0.1190476 -0.0000000), wk = 0.0027701 k( 61) = ( 0.4345238 0.1309524 -0.0000000), wk = 0.0027701 k( 62) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0027701 k( 63) = ( 0.4226190 0.1547619 -0.0000000), wk = 0.0027701 k( 64) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0027701 k( 65) = ( 0.4107143 0.1785714 -0.0000000), wk = 0.0027701 k( 66) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0027701 k( 67) = ( 0.3988095 0.2023810 -0.0000000), wk = 0.0027701 k( 68) = ( 0.3928571 0.2142857 -0.0000000), wk = 0.0027701 k( 69) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0027701 k( 70) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0027701 k( 71) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0027701 k( 72) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0027701 k( 73) = ( 0.3630952 0.2738095 -0.0000000), wk = 0.0027701 k( 74) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0027701 k( 75) = ( 0.3511905 0.2976190 -0.0000000), wk = 0.0027701 k( 76) = ( 0.3452381 0.3095238 -0.0000000), wk = 0.0027701 k( 77) = ( 0.3392857 0.3214286 -0.0000000), wk = 0.0027701 k( 78) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027701 k( 79) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027701 k( 80) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0027701 k( 81) = ( 0.3212121 0.3212121 0.0000000), wk = 0.0027701 k( 82) = ( 0.3151515 0.3151515 0.0000000), wk = 0.0027701 k( 83) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0027701 k( 84) = ( 0.3030303 0.3030303 -0.0000000), wk = 0.0027701 k( 85) = ( 0.2969697 0.2969697 -0.0000000), wk = 0.0027701 k( 86) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0027701 k( 87) = ( 0.2848485 0.2848485 -0.0000000), wk = 0.0027701 k( 88) = ( 0.2787879 0.2787879 0.0000000), wk = 0.0027701 k( 89) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0027701 k( 90) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0027701 k( 91) = ( 0.2606061 0.2606061 -0.0000000), wk = 0.0027701 k( 92) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0027701 k( 93) = ( 0.2484849 0.2484849 -0.0000000), wk = 0.0027701 k( 94) = ( 0.2424242 0.2424242 -0.0000000), wk = 0.0027701 k( 95) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0027701 k( 96) = ( 0.2303030 0.2303030 -0.0000000), wk = 0.0027701 k( 97) = ( 0.2242424 0.2242424 -0.0000000), wk = 0.0027701 k( 98) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0027701 k( 99) = ( 0.2121212 0.2121212 -0.0000000), wk = 0.0027701 k( 100) = ( 0.2060606 0.2060606 -0.0000000), wk = 0.0027701 k( 101) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0027701 k( 102) = ( 0.1939394 0.1939394 -0.0000000), wk = 0.0027701 k( 103) = ( 0.1878788 0.1878788 -0.0000000), wk = 0.0027701 k( 104) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0027701 k( 105) = ( 0.1757576 0.1757576 -0.0000000), wk = 0.0027701 k( 106) = ( 0.1696970 0.1696970 -0.0000000), wk = 0.0027701 k( 107) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0027701 k( 108) = ( 0.1575758 0.1575758 0.0000000), wk = 0.0027701 k( 109) = ( 0.1515151 0.1515152 -0.0000000), wk = 0.0027701 k( 110) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0027701 k( 111) = ( 0.1393939 0.1393939 0.0000000), wk = 0.0027701 k( 112) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0027701 k( 113) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0027701 k( 114) = ( 0.1212121 0.1212121 -0.0000000), wk = 0.0027701 k( 115) = ( 0.1151515 0.1151515 -0.0000000), wk = 0.0027701 k( 116) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0027701 k( 117) = ( 0.1030303 0.1030303 -0.0000000), wk = 0.0027701 k( 118) = ( 0.0969697 0.0969697 -0.0000000), wk = 0.0027701 k( 119) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0027701 k( 120) = ( 0.0848485 0.0848485 -0.0000000), wk = 0.0027701 k( 121) = ( 0.0787879 0.0787879 0.0000000), wk = 0.0027701 k( 122) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0027701 k( 123) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0027701 k( 124) = ( 0.0606061 0.0606061 -0.0000000), wk = 0.0027701 k( 125) = ( 0.0545455 0.0545455 -0.0000000), wk = 0.0027701 k( 126) = ( 0.0484849 0.0484849 -0.0000000), wk = 0.0027701 k( 127) = ( 0.0424242 0.0424242 -0.0000000), wk = 0.0027701 k( 128) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0027701 k( 129) = ( 0.0303030 0.0303030 -0.0000000), wk = 0.0027701 k( 130) = ( 0.0242424 0.0242424 -0.0000000), wk = 0.0027701 k( 131) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0027701 k( 132) = ( 0.0121212 0.0121212 -0.0000000), wk = 0.0027701 k( 133) = ( 0.0060606 0.0060606 -0.0000000), wk = 0.0027701 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 136) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0027701 k( 137) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0027701 k( 138) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0027701 k( 139) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0027701 k( 140) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0027701 k( 141) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0027701 k( 142) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0027701 k( 143) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0027701 k( 144) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0027701 k( 145) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027701 k( 146) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0027701 k( 147) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0027701 k( 148) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0027701 k( 149) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0027701 k( 150) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027701 k( 151) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0027701 k( 152) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0027701 k( 153) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0027701 k( 154) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0027701 k( 155) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027701 k( 156) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0027701 k( 157) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0027701 k( 158) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0027701 k( 159) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0027701 k( 160) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0027701 k( 161) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0027701 k( 162) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0027701 k( 163) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0027701 k( 164) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0027701 k( 165) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027701 k( 166) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027701 k( 167) = ( 0.0104167 -0.0000000 0.5000000), wk = 0.0027701 k( 168) = ( 0.0208333 0.0000000 0.5000000), wk = 0.0027701 k( 169) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0027701 k( 170) = ( 0.0416667 -0.0000000 0.5000000), wk = 0.0027701 k( 171) = ( 0.0520833 0.0000000 0.5000000), wk = 0.0027701 k( 172) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0027701 k( 173) = ( 0.0729167 -0.0000000 0.5000000), wk = 0.0027701 k( 174) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0027701 k( 175) = ( 0.0937500 -0.0000000 0.5000000), wk = 0.0027701 k( 176) = ( 0.1041667 -0.0000000 0.5000000), wk = 0.0027701 k( 177) = ( 0.1145833 0.0000000 0.5000000), wk = 0.0027701 k( 178) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0027701 k( 179) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0027701 k( 180) = ( 0.1458333 -0.0000000 0.5000000), wk = 0.0027701 k( 181) = ( 0.1562500 0.0000000 0.5000000), wk = 0.0027701 k( 182) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0027701 k( 183) = ( 0.1770833 -0.0000000 0.5000000), wk = 0.0027701 k( 184) = ( 0.1875000 -0.0000000 0.5000000), wk = 0.0027701 k( 185) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0027701 k( 186) = ( 0.2083333 0.0000000 0.5000000), wk = 0.0027701 k( 187) = ( 0.2187500 -0.0000000 0.5000000), wk = 0.0027701 k( 188) = ( 0.2291667 -0.0000000 0.5000000), wk = 0.0027701 k( 189) = ( 0.2395833 0.0000000 0.5000000), wk = 0.0027701 k( 190) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0027701 k( 191) = ( 0.2604167 -0.0000000 0.5000000), wk = 0.0027701 k( 192) = ( 0.2708333 -0.0000000 0.5000000), wk = 0.0027701 k( 193) = ( 0.2812500 -0.0000000 0.5000000), wk = 0.0027701 k( 194) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0027701 k( 195) = ( 0.3020833 -0.0000000 0.5000000), wk = 0.0027701 k( 196) = ( 0.3125000 0.0000000 0.5000000), wk = 0.0027701 k( 197) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0027701 k( 198) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0027701 k( 199) = ( 0.3437500 -0.0000000 0.5000000), wk = 0.0027701 k( 200) = ( 0.3541667 -0.0000000 0.5000000), wk = 0.0027701 k( 201) = ( 0.3645833 -0.0000000 0.5000000), wk = 0.0027701 k( 202) = ( 0.3750000 -0.0000000 0.5000000), wk = 0.0027701 k( 203) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0027701 k( 204) = ( 0.3958333 0.0000000 0.5000000), wk = 0.0027701 k( 205) = ( 0.4062500 0.0000000 0.5000000), wk = 0.0027701 k( 206) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0027701 k( 207) = ( 0.4270833 -0.0000000 0.5000000), wk = 0.0027701 k( 208) = ( 0.4375000 -0.0000000 0.5000000), wk = 0.0027701 k( 209) = ( 0.4479167 -0.0000000 0.5000000), wk = 0.0027701 k( 210) = ( 0.4583333 -0.0000000 0.5000000), wk = 0.0027701 k( 211) = ( 0.4687500 0.0000000 0.5000000), wk = 0.0027701 k( 212) = ( 0.4791667 0.0000000 0.5000000), wk = 0.0027701 k( 213) = ( 0.4895833 0.0000000 0.5000000), wk = 0.0027701 k( 214) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 k( 215) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 k( 216) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0027701 k( 217) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0027701 k( 218) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0027701 k( 219) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0027701 k( 220) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0027701 k( 221) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0027701 k( 222) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0027701 k( 223) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0027701 k( 224) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0027701 k( 225) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0027701 k( 226) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0027701 k( 227) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0027701 k( 228) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0027701 k( 229) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0027701 k( 230) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0027701 k( 231) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0027701 k( 232) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0027701 k( 233) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0027701 k( 234) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0027701 k( 235) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0027701 k( 236) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0027701 k( 237) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0027701 k( 238) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0027701 k( 239) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0027701 k( 240) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0027701 k( 241) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0027701 k( 242) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0027701 k( 243) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027701 k( 244) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027701 k( 245) = ( 0.3272727 0.3272727 0.5000000), wk = 0.0027701 k( 246) = ( 0.3212121 0.3212121 0.5000000), wk = 0.0027701 k( 247) = ( 0.3151515 0.3151515 0.5000000), wk = 0.0027701 k( 248) = ( 0.3090909 0.3090909 0.5000000), wk = 0.0027701 k( 249) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0027701 k( 250) = ( 0.2969697 0.2969697 0.5000000), wk = 0.0027701 k( 251) = ( 0.2909091 0.2909091 0.5000000), wk = 0.0027701 k( 252) = ( 0.2848485 0.2848485 0.5000000), wk = 0.0027701 k( 253) = ( 0.2787879 0.2787879 0.5000000), wk = 0.0027701 k( 254) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0027701 k( 255) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0027701 k( 256) = ( 0.2606061 0.2606061 0.5000000), wk = 0.0027701 k( 257) = ( 0.2545455 0.2545455 0.5000000), wk = 0.0027701 k( 258) = ( 0.2484849 0.2484849 0.5000000), wk = 0.0027701 k( 259) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0027701 k( 260) = ( 0.2363636 0.2363636 0.5000000), wk = 0.0027701 k( 261) = ( 0.2303030 0.2303030 0.5000000), wk = 0.0027701 k( 262) = ( 0.2242424 0.2242424 0.5000000), wk = 0.0027701 k( 263) = ( 0.2181818 0.2181818 0.5000000), wk = 0.0027701 k( 264) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0027701 k( 265) = ( 0.2060606 0.2060606 0.5000000), wk = 0.0027701 k( 266) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0027701 k( 267) = ( 0.1939394 0.1939394 0.5000000), wk = 0.0027701 k( 268) = ( 0.1878788 0.1878788 0.5000000), wk = 0.0027701 k( 269) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0027701 k( 270) = ( 0.1757576 0.1757576 0.5000000), wk = 0.0027701 k( 271) = ( 0.1696970 0.1696970 0.5000000), wk = 0.0027701 k( 272) = ( 0.1636364 0.1636364 0.5000000), wk = 0.0027701 k( 273) = ( 0.1575758 0.1575758 0.5000000), wk = 0.0027701 k( 274) = ( 0.1515151 0.1515152 0.5000000), wk = 0.0027701 k( 275) = ( 0.1454545 0.1454545 0.5000000), wk = 0.0027701 k( 276) = ( 0.1393939 0.1393939 0.5000000), wk = 0.0027701 k( 277) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0027701 k( 278) = ( 0.1272727 0.1272727 0.5000000), wk = 0.0027701 k( 279) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0027701 k( 280) = ( 0.1151515 0.1151515 0.5000000), wk = 0.0027701 k( 281) = ( 0.1090909 0.1090909 0.5000000), wk = 0.0027701 k( 282) = ( 0.1030303 0.1030303 0.5000000), wk = 0.0027701 k( 283) = ( 0.0969697 0.0969697 0.5000000), wk = 0.0027701 k( 284) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0027701 k( 285) = ( 0.0848485 0.0848485 0.5000000), wk = 0.0027701 k( 286) = ( 0.0787879 0.0787879 0.5000000), wk = 0.0027701 k( 287) = ( 0.0727273 0.0727273 0.5000000), wk = 0.0027701 k( 288) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0027701 k( 289) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0027701 k( 290) = ( 0.0545455 0.0545455 0.5000000), wk = 0.0027701 k( 291) = ( 0.0484849 0.0484849 0.5000000), wk = 0.0027701 k( 292) = ( 0.0424242 0.0424242 0.5000000), wk = 0.0027701 k( 293) = ( 0.0363636 0.0363636 0.5000000), wk = 0.0027701 k( 294) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0027701 k( 295) = ( 0.0242424 0.0242424 0.5000000), wk = 0.0027701 k( 296) = ( 0.0181818 0.0181818 0.5000000), wk = 0.0027701 k( 297) = ( 0.0121212 0.0121212 0.5000000), wk = 0.0027701 k( 298) = ( 0.0060606 0.0060606 0.5000000), wk = 0.0027701 k( 299) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027701 k( 300) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 k( 301) = ( 0.5000000 0.0000000 0.4833333), wk = 0.0027701 k( 302) = ( 0.5000000 0.0000000 0.4666667), wk = 0.0027701 k( 303) = ( 0.5000000 0.0000000 0.4500000), wk = 0.0027701 k( 304) = ( 0.5000000 0.0000000 0.4333333), wk = 0.0027701 k( 305) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0027701 k( 306) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0027701 k( 307) = ( 0.5000000 0.0000000 0.3833333), wk = 0.0027701 k( 308) = ( 0.5000000 0.0000000 0.3666667), wk = 0.0027701 k( 309) = ( 0.5000000 0.0000000 0.3500000), wk = 0.0027701 k( 310) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0027701 k( 311) = ( 0.5000000 0.0000000 0.3166667), wk = 0.0027701 k( 312) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0027701 k( 313) = ( 0.5000000 0.0000000 0.2833333), wk = 0.0027701 k( 314) = ( 0.5000000 0.0000000 0.2666667), wk = 0.0027701 k( 315) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0027701 k( 316) = ( 0.5000000 0.0000000 0.2333333), wk = 0.0027701 k( 317) = ( 0.5000000 0.0000000 0.2166667), wk = 0.0027701 k( 318) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0027701 k( 319) = ( 0.5000000 0.0000000 0.1833333), wk = 0.0027701 k( 320) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0027701 k( 321) = ( 0.5000000 0.0000000 0.1500000), wk = 0.0027701 k( 322) = ( 0.5000000 0.0000000 0.1333333), wk = 0.0027701 k( 323) = ( 0.5000000 0.0000000 0.1166667), wk = 0.0027701 k( 324) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0027701 k( 325) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0027701 k( 326) = ( 0.5000000 0.0000000 0.0666667), wk = 0.0027701 k( 327) = ( 0.5000000 0.0000000 0.0500000), wk = 0.0027701 k( 328) = ( 0.5000000 0.0000000 0.0333333), wk = 0.0027701 k( 329) = ( 0.5000000 0.0000000 0.0166667), wk = 0.0027701 k( 330) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027701 k( 331) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027701 k( 332) = ( 0.3333333 0.3333333 0.0166667), wk = 0.0027701 k( 333) = ( 0.3333333 0.3333333 0.0333333), wk = 0.0027701 k( 334) = ( 0.3333333 0.3333333 0.0500000), wk = 0.0027701 k( 335) = ( 0.3333333 0.3333333 0.0666667), wk = 0.0027701 k( 336) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0027701 k( 337) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0027701 k( 338) = ( 0.3333333 0.3333333 0.1166667), wk = 0.0027701 k( 339) = ( 0.3333333 0.3333333 0.1333333), wk = 0.0027701 k( 340) = ( 0.3333333 0.3333333 0.1500000), wk = 0.0027701 k( 341) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027701 k( 342) = ( 0.3333333 0.3333333 0.1833333), wk = 0.0027701 k( 343) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0027701 k( 344) = ( 0.3333333 0.3333333 0.2166667), wk = 0.0027701 k( 345) = ( 0.3333333 0.3333333 0.2333333), wk = 0.0027701 k( 346) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0027701 k( 347) = ( 0.3333333 0.3333333 0.2666667), wk = 0.0027701 k( 348) = ( 0.3333333 0.3333333 0.2833333), wk = 0.0027701 k( 349) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0027701 k( 350) = ( 0.3333333 0.3333333 0.3166667), wk = 0.0027701 k( 351) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027701 k( 352) = ( 0.3333333 0.3333333 0.3500000), wk = 0.0027701 k( 353) = ( 0.3333333 0.3333333 0.3666667), wk = 0.0027701 k( 354) = ( 0.3333333 0.3333333 0.3833333), wk = 0.0027701 k( 355) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0027701 k( 356) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0027701 k( 357) = ( 0.3333333 0.3333333 0.4333333), wk = 0.0027701 k( 358) = ( 0.3333333 0.3333333 0.4500000), wk = 0.0027701 k( 359) = ( 0.3333333 0.3333333 0.4666667), wk = 0.0027701 k( 360) = ( 0.3333333 0.3333333 0.4833333), wk = 0.0027701 k( 361) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027701 Dense grid: 25957 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 19497 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 156, 18) NL pseudopotentials 0.09 Mb ( 78, 72) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 720) G-vector shells 0.00 Mb ( 347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 156, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 72, 2, 18) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./SiH.save/charge-density.dat Starting wfc are 20 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.4 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.6 secs Computing kpt #: 5 total cpu time spent up to now is 1.6 secs Computing kpt #: 6 total cpu time spent up to now is 1.7 secs Computing kpt #: 7 total cpu time spent up to now is 1.8 secs Computing kpt #: 8 total cpu time spent up to now is 1.9 secs Computing kpt #: 9 total cpu time spent up to now is 2.0 secs Computing kpt #: 10 total cpu time spent up to now is 2.1 secs Computing kpt #: 11 total cpu time spent up to now is 2.1 secs Computing kpt #: 12 total cpu time spent up to now is 2.2 secs Computing kpt #: 13 total cpu time spent up to now is 2.3 secs Computing kpt #: 14 total cpu time spent up to now is 2.4 secs Computing kpt #: 15 total cpu time spent up to now is 2.5 secs Computing kpt #: 16 total cpu time spent up to now is 2.6 secs Computing kpt #: 17 total cpu time spent up to now is 2.7 secs Computing kpt #: 18 total cpu time spent up to now is 2.7 secs Computing kpt #: 19 total cpu time spent up to now is 2.8 secs Computing kpt #: 20 total cpu time spent up to now is 2.9 secs Computing kpt #: 21 total cpu time spent up to now is 3.0 secs Computing kpt #: 22 total cpu time spent up to now is 3.1 secs Computing kpt #: 23 total cpu time spent up to now is 3.2 secs Computing kpt #: 24 total cpu time spent up to now is 3.2 secs Computing kpt #: 25 total cpu time spent up to now is 3.3 secs Computing kpt #: 26 total cpu time spent up to now is 3.4 secs Computing kpt #: 27 total cpu time spent up to now is 3.5 secs Computing kpt #: 28 total cpu time spent up to now is 3.6 secs Computing kpt #: 29 total cpu time spent up to now is 3.6 secs Computing kpt #: 30 total cpu time spent up to now is 3.7 secs Computing kpt #: 31 total cpu time spent up to now is 3.8 secs Computing kpt #: 32 total cpu time spent up to now is 3.9 secs Computing kpt #: 33 total cpu time spent up to now is 3.9 secs Computing kpt #: 34 total cpu time spent up to now is 4.0 secs Computing kpt #: 35 total cpu time spent up to now is 4.1 secs Computing kpt #: 36 total cpu time spent up to now is 4.2 secs Computing kpt #: 37 total cpu time spent up to now is 4.2 secs Computing kpt #: 38 total cpu time spent up to now is 4.3 secs Computing kpt #: 39 total cpu time spent up to now is 4.4 secs Computing kpt #: 40 total cpu time spent up to now is 4.5 secs Computing kpt #: 41 total cpu time spent up to now is 4.5 secs Computing kpt #: 42 total cpu time spent up to now is 4.6 secs Computing kpt #: 43 total cpu time spent up to now is 4.7 secs Computing kpt #: 44 total cpu time spent up to now is 4.8 secs Computing kpt #: 45 total cpu time spent up to now is 4.8 secs Computing kpt #: 46 total cpu time spent up to now is 4.9 secs Computing kpt #: 47 total cpu time spent up to now is 5.0 secs Computing kpt #: 48 total cpu time spent up to now is 5.1 secs Computing kpt #: 49 total cpu time spent up to now is 5.1 secs Computing kpt #: 50 total cpu time spent up to now is 5.2 secs Computing kpt #: 51 total cpu time spent up to now is 5.3 secs Computing kpt #: 52 total cpu time spent up to now is 5.4 secs Computing kpt #: 53 total cpu time spent up to now is 5.4 secs Computing kpt #: 54 total cpu time spent up to now is 5.5 secs Computing kpt #: 55 total cpu time spent up to now is 5.6 secs Computing kpt #: 56 total cpu time spent up to now is 5.7 secs Computing kpt #: 57 total cpu time spent up to now is 5.7 secs Computing kpt #: 58 total cpu time spent up to now is 5.8 secs Computing kpt #: 59 total cpu time spent up to now is 5.9 secs Computing kpt #: 60 total cpu time spent up to now is 6.0 secs Computing kpt #: 61 total cpu time spent up to now is 6.1 secs Computing kpt #: 62 total cpu time spent up to now is 6.1 secs Computing kpt #: 63 total cpu time spent up to now is 6.2 secs Computing kpt #: 64 total cpu time spent up to now is 6.3 secs Computing kpt #: 65 total cpu time spent up to now is 6.4 secs Computing kpt #: 66 total cpu time spent up to now is 6.5 secs Computing kpt #: 67 total cpu time spent up to now is 6.5 secs Computing kpt #: 68 total cpu time spent up to now is 6.6 secs Computing kpt #: 69 total cpu time spent up to now is 6.7 secs Computing kpt #: 70 total cpu time spent up to now is 6.9 secs Computing kpt #: 71 total cpu time spent up to now is 7.0 secs Computing kpt #: 72 total cpu time spent up to now is 7.1 secs Computing kpt #: 73 total cpu time spent up to now is 7.2 secs Computing kpt #: 74 total cpu time spent up to now is 7.3 secs Computing kpt #: 75 total cpu time spent up to now is 7.4 secs Computing kpt #: 76 total cpu time spent up to now is 7.5 secs Computing kpt #: 77 total cpu time spent up to now is 7.6 secs Computing kpt #: 78 total cpu time spent up to now is 7.7 secs Computing kpt #: 79 total cpu time spent up to now is 7.8 secs Computing kpt #: 80 total cpu time spent up to now is 7.9 secs Computing kpt #: 81 total cpu time spent up to now is 8.0 secs Computing kpt #: 82 total cpu time spent up to now is 8.1 secs Computing kpt #: 83 total cpu time spent up to now is 8.2 secs Computing kpt #: 84 total cpu time spent up to now is 8.3 secs Computing kpt #: 85 total cpu time spent up to now is 8.4 secs Computing kpt #: 86 total cpu time spent up to now is 8.6 secs Computing kpt #: 87 total cpu time spent up to now is 8.7 secs Computing kpt #: 88 total cpu time spent up to now is 8.8 secs Computing kpt #: 89 total cpu time spent up to now is 8.9 secs Computing kpt #: 90 total cpu time spent up to now is 9.0 secs Computing kpt #: 91 total cpu time spent up to now is 9.1 secs Computing kpt #: 92 total cpu time spent up to now is 9.2 secs Computing kpt #: 93 total cpu time spent up to now is 9.3 secs Computing kpt #: 94 total cpu time spent up to now is 9.3 secs Computing kpt #: 95 total cpu time spent up to now is 9.5 secs Computing kpt #: 96 total cpu time spent up to now is 9.6 secs Computing kpt #: 97 total cpu time spent up to now is 9.7 secs Computing kpt #: 98 total cpu time spent up to now is 9.8 secs Computing kpt #: 99 total cpu time spent up to now is 9.9 secs Computing kpt #: 100 total cpu time spent up to now is 9.9 secs Computing kpt #: 101 total cpu time spent up to now is 10.0 secs Computing kpt #: 102 total cpu time spent up to now is 10.1 secs Computing kpt #: 103 total cpu time spent up to now is 10.2 secs Computing kpt #: 104 total cpu time spent up to now is 10.3 secs Computing kpt #: 105 total cpu time spent up to now is 10.4 secs Computing kpt #: 106 total cpu time spent up to now is 10.5 secs Computing kpt #: 107 total cpu time spent up to now is 10.6 secs Computing kpt #: 108 total cpu time spent up to now is 10.8 secs Computing kpt #: 109 total cpu time spent up to now is 10.8 secs Computing kpt #: 110 total cpu time spent up to now is 10.9 secs Computing kpt #: 111 total cpu time spent up to now is 11.0 secs Computing kpt #: 112 total cpu time spent up to now is 11.1 secs Computing kpt #: 113 total cpu time spent up to now is 11.2 secs Computing kpt #: 114 total cpu time spent up to now is 11.3 secs Computing kpt #: 115 total cpu time spent up to now is 11.4 secs Computing kpt #: 116 total cpu time spent up to now is 11.5 secs Computing kpt #: 117 total cpu time spent up to now is 11.6 secs Computing kpt #: 118 total cpu time spent up to now is 11.7 secs Computing kpt #: 119 total cpu time spent up to now is 11.8 secs Computing kpt #: 120 total cpu time spent up to now is 11.9 secs Computing kpt #: 121 total cpu time spent up to now is 12.0 secs Computing kpt #: 122 total cpu time spent up to now is 12.0 secs Computing kpt #: 123 total cpu time spent up to now is 12.1 secs Computing kpt #: 124 total cpu time spent up to now is 12.2 secs Computing kpt #: 125 total cpu time spent up to now is 12.3 secs Computing kpt #: 126 total cpu time spent up to now is 12.4 secs Computing kpt #: 127 total cpu time spent up to now is 12.5 secs Computing kpt #: 128 total cpu time spent up to now is 12.5 secs Computing kpt #: 129 total cpu time spent up to now is 12.6 secs Computing kpt #: 130 total cpu time spent up to now is 12.7 secs Computing kpt #: 131 total cpu time spent up to now is 12.8 secs Computing kpt #: 132 total cpu time spent up to now is 12.8 secs Computing kpt #: 133 total cpu time spent up to now is 12.9 secs Computing kpt #: 134 total cpu time spent up to now is 13.0 secs Computing kpt #: 135 total cpu time spent up to now is 13.1 secs Computing kpt #: 136 total cpu time spent up to now is 13.1 secs Computing kpt #: 137 total cpu time spent up to now is 13.2 secs Computing kpt #: 138 total cpu time spent up to now is 13.3 secs Computing kpt #: 139 total cpu time spent up to now is 13.4 secs Computing kpt #: 140 total cpu time spent up to now is 13.4 secs Computing kpt #: 141 total cpu time spent up to now is 13.5 secs Computing kpt #: 142 total cpu time spent up to now is 13.6 secs Computing kpt #: 143 total cpu time spent up to now is 13.7 secs Computing kpt #: 144 total cpu time spent up to now is 13.7 secs Computing kpt #: 145 total cpu time spent up to now is 13.8 secs Computing kpt #: 146 total cpu time spent up to now is 13.9 secs Computing kpt #: 147 total cpu time spent up to now is 14.0 secs Computing kpt #: 148 total cpu time spent up to now is 14.1 secs Computing kpt #: 149 total cpu time spent up to now is 14.1 secs Computing kpt #: 150 total cpu time spent up to now is 14.2 secs Computing kpt #: 151 total cpu time spent up to now is 14.3 secs Computing kpt #: 152 total cpu time spent up to now is 14.4 secs Computing kpt #: 153 total cpu time spent up to now is 14.4 secs Computing kpt #: 154 total cpu time spent up to now is 14.5 secs Computing kpt #: 155 total cpu time spent up to now is 14.6 secs Computing kpt #: 156 total cpu time spent up to now is 14.6 secs Computing kpt #: 157 total cpu time spent up to now is 14.7 secs Computing kpt #: 158 total cpu time spent up to now is 14.8 secs Computing kpt #: 159 total cpu time spent up to now is 14.9 secs Computing kpt #: 160 total cpu time spent up to now is 14.9 secs Computing kpt #: 161 total cpu time spent up to now is 15.0 secs Computing kpt #: 162 total cpu time spent up to now is 15.1 secs Computing kpt #: 163 total cpu time spent up to now is 15.2 secs Computing kpt #: 164 total cpu time spent up to now is 15.2 secs Computing kpt #: 165 total cpu time spent up to now is 15.3 secs Computing kpt #: 166 total cpu time spent up to now is 15.4 secs Computing kpt #: 167 total cpu time spent up to now is 15.4 secs Computing kpt #: 168 total cpu time spent up to now is 15.5 secs Computing kpt #: 169 total cpu time spent up to now is 15.6 secs Computing kpt #: 170 total cpu time spent up to now is 15.7 secs Computing kpt #: 171 total cpu time spent up to now is 15.7 secs Computing kpt #: 172 total cpu time spent up to now is 15.8 secs Computing kpt #: 173 total cpu time spent up to now is 15.9 secs Computing kpt #: 174 total cpu time spent up to now is 16.0 secs Computing kpt #: 175 total cpu time spent up to now is 16.0 secs Computing kpt #: 176 total cpu time spent up to now is 16.1 secs Computing kpt #: 177 total cpu time spent up to now is 16.2 secs Computing kpt #: 178 total cpu time spent up to now is 16.3 secs Computing kpt #: 179 total cpu time spent up to now is 16.4 secs Computing kpt #: 180 total cpu time spent up to now is 16.5 secs Computing kpt #: 181 total cpu time spent up to now is 16.6 secs Computing kpt #: 182 total cpu time spent up to now is 16.7 secs Computing kpt #: 183 total cpu time spent up to now is 16.8 secs Computing kpt #: 184 total cpu time spent up to now is 16.9 secs Computing kpt #: 185 total cpu time spent up to now is 17.0 secs Computing kpt #: 186 total cpu time spent up to now is 17.1 secs Computing kpt #: 187 total cpu time spent up to now is 17.2 secs Computing kpt #: 188 total cpu time spent up to now is 17.3 secs Computing kpt #: 189 total cpu time spent up to now is 17.4 secs Computing kpt #: 190 total cpu time spent up to now is 17.5 secs Computing kpt #: 191 total cpu time spent up to now is 17.5 secs Computing kpt #: 192 total cpu time spent up to now is 17.6 secs Computing kpt #: 193 total cpu time spent up to now is 17.7 secs Computing kpt #: 194 total cpu time spent up to now is 17.8 secs Computing kpt #: 195 total cpu time spent up to now is 17.9 secs Computing kpt #: 196 total cpu time spent up to now is 18.0 secs Computing kpt #: 197 total cpu time spent up to now is 18.1 secs Computing kpt #: 198 total cpu time spent up to now is 18.1 secs Computing kpt #: 199 total cpu time spent up to now is 18.2 secs Computing kpt #: 200 total cpu time spent up to now is 18.3 secs Computing kpt #: 201 total cpu time spent up to now is 18.4 secs Computing kpt #: 202 total cpu time spent up to now is 18.5 secs Computing kpt #: 203 total cpu time spent up to now is 18.6 secs Computing kpt #: 204 total cpu time spent up to now is 18.6 secs Computing kpt #: 205 total cpu time spent up to now is 18.7 secs Computing kpt #: 206 total cpu time spent up to now is 18.8 secs Computing kpt #: 207 total cpu time spent up to now is 18.9 secs Computing kpt #: 208 total cpu time spent up to now is 19.0 secs Computing kpt #: 209 total cpu time spent up to now is 19.1 secs Computing kpt #: 210 total cpu time spent up to now is 19.1 secs Computing kpt #: 211 total cpu time spent up to now is 19.2 secs Computing kpt #: 212 total cpu time spent up to now is 19.3 secs Computing kpt #: 213 total cpu time spent up to now is 19.4 secs Computing kpt #: 214 total cpu time spent up to now is 19.5 secs Computing kpt #: 215 total cpu time spent up to now is 19.5 secs Computing kpt #: 216 total cpu time spent up to now is 19.6 secs Computing kpt #: 217 total cpu time spent up to now is 19.7 secs Computing kpt #: 218 total cpu time spent up to now is 19.8 secs Computing kpt #: 219 total cpu time spent up to now is 19.8 secs Computing kpt #: 220 total cpu time spent up to now is 19.9 secs Computing kpt #: 221 total cpu time spent up to now is 20.0 secs Computing kpt #: 222 total cpu time spent up to now is 20.1 secs Computing kpt #: 223 total cpu time spent up to now is 20.2 secs Computing kpt #: 224 total cpu time spent up to now is 20.3 secs Computing kpt #: 225 total cpu time spent up to now is 20.3 secs Computing kpt #: 226 total cpu time spent up to now is 20.4 secs Computing kpt #: 227 total cpu time spent up to now is 20.5 secs Computing kpt #: 228 total cpu time spent up to now is 20.6 secs Computing kpt #: 229 total cpu time spent up to now is 20.7 secs Computing kpt #: 230 total cpu time spent up to now is 20.8 secs Computing kpt #: 231 total cpu time spent up to now is 20.9 secs Computing kpt #: 232 total cpu time spent up to now is 20.9 secs Computing kpt #: 233 total cpu time spent up to now is 21.0 secs Computing kpt #: 234 total cpu time spent up to now is 21.1 secs Computing kpt #: 235 total cpu time spent up to now is 21.2 secs Computing kpt #: 236 total cpu time spent up to now is 21.3 secs Computing kpt #: 237 total cpu time spent up to now is 21.4 secs Computing kpt #: 238 total cpu time spent up to now is 21.5 secs Computing kpt #: 239 total cpu time spent up to now is 21.6 secs Computing kpt #: 240 total cpu time spent up to now is 21.6 secs Computing kpt #: 241 total cpu time spent up to now is 21.7 secs Computing kpt #: 242 total cpu time spent up to now is 21.9 secs Computing kpt #: 243 total cpu time spent up to now is 22.0 secs Computing kpt #: 244 total cpu time spent up to now is 22.1 secs Computing kpt #: 245 total cpu time spent up to now is 22.2 secs Computing kpt #: 246 total cpu time spent up to now is 22.3 secs Computing kpt #: 247 total cpu time spent up to now is 22.5 secs Computing kpt #: 248 total cpu time spent up to now is 22.6 secs Computing kpt #: 249 total cpu time spent up to now is 22.7 secs Computing kpt #: 250 total cpu time spent up to now is 22.8 secs Computing kpt #: 251 total cpu time spent up to now is 23.0 secs Computing kpt #: 252 total cpu time spent up to now is 23.1 secs Computing kpt #: 253 total cpu time spent up to now is 23.2 secs Computing kpt #: 254 total cpu time spent up to now is 23.3 secs Computing kpt #: 255 total cpu time spent up to now is 23.4 secs Computing kpt #: 256 total cpu time spent up to now is 23.5 secs Computing kpt #: 257 total cpu time spent up to now is 23.6 secs Computing kpt #: 258 total cpu time spent up to now is 23.7 secs Computing kpt #: 259 total cpu time spent up to now is 23.8 secs Computing kpt #: 260 total cpu time spent up to now is 23.9 secs Computing kpt #: 261 total cpu time spent up to now is 24.0 secs Computing kpt #: 262 total cpu time spent up to now is 24.1 secs Computing kpt #: 263 total cpu time spent up to now is 24.2 secs Computing kpt #: 264 total cpu time spent up to now is 24.3 secs Computing kpt #: 265 total cpu time spent up to now is 24.4 secs Computing kpt #: 266 total cpu time spent up to now is 24.5 secs Computing kpt #: 267 total cpu time spent up to now is 24.6 secs Computing kpt #: 268 total cpu time spent up to now is 24.7 secs Computing kpt #: 269 total cpu time spent up to now is 24.8 secs Computing kpt #: 270 total cpu time spent up to now is 24.9 secs Computing kpt #: 271 total cpu time spent up to now is 25.0 secs Computing kpt #: 272 total cpu time spent up to now is 25.1 secs Computing kpt #: 273 total cpu time spent up to now is 25.2 secs Computing kpt #: 274 total cpu time spent up to now is 25.3 secs Computing kpt #: 275 total cpu time spent up to now is 25.4 secs Computing kpt #: 276 total cpu time spent up to now is 25.5 secs Computing kpt #: 277 total cpu time spent up to now is 25.6 secs Computing kpt #: 278 total cpu time spent up to now is 25.7 secs Computing kpt #: 279 total cpu time spent up to now is 25.8 secs Computing kpt #: 280 total cpu time spent up to now is 25.9 secs Computing kpt #: 281 total cpu time spent up to now is 26.0 secs Computing kpt #: 282 total cpu time spent up to now is 26.1 secs Computing kpt #: 283 total cpu time spent up to now is 26.2 secs Computing kpt #: 284 total cpu time spent up to now is 26.3 secs Computing kpt #: 285 total cpu time spent up to now is 26.4 secs Computing kpt #: 286 total cpu time spent up to now is 26.5 secs Computing kpt #: 287 total cpu time spent up to now is 26.6 secs Computing kpt #: 288 total cpu time spent up to now is 26.6 secs Computing kpt #: 289 total cpu time spent up to now is 26.7 secs Computing kpt #: 290 total cpu time spent up to now is 26.8 secs Computing kpt #: 291 total cpu time spent up to now is 26.9 secs Computing kpt #: 292 total cpu time spent up to now is 27.0 secs Computing kpt #: 293 total cpu time spent up to now is 27.0 secs Computing kpt #: 294 total cpu time spent up to now is 27.1 secs Computing kpt #: 295 total cpu time spent up to now is 27.2 secs Computing kpt #: 296 total cpu time spent up to now is 27.3 secs Computing kpt #: 297 total cpu time spent up to now is 27.3 secs Computing kpt #: 298 total cpu time spent up to now is 27.4 secs Computing kpt #: 299 total cpu time spent up to now is 27.5 secs Computing kpt #: 300 total cpu time spent up to now is 27.5 secs Computing kpt #: 301 total cpu time spent up to now is 27.6 secs Computing kpt #: 302 total cpu time spent up to now is 27.7 secs Computing kpt #: 303 total cpu time spent up to now is 27.8 secs Computing kpt #: 304 total cpu time spent up to now is 27.9 secs Computing kpt #: 305 total cpu time spent up to now is 28.0 secs Computing kpt #: 306 total cpu time spent up to now is 28.0 secs Computing kpt #: 307 total cpu time spent up to now is 28.1 secs Computing kpt #: 308 total cpu time spent up to now is 28.2 secs Computing kpt #: 309 total cpu time spent up to now is 28.3 secs Computing kpt #: 310 total cpu time spent up to now is 28.4 secs Computing kpt #: 311 total cpu time spent up to now is 28.4 secs Computing kpt #: 312 total cpu time spent up to now is 28.5 secs Computing kpt #: 313 total cpu time spent up to now is 28.6 secs Computing kpt #: 314 total cpu time spent up to now is 28.7 secs Computing kpt #: 315 total cpu time spent up to now is 28.8 secs Computing kpt #: 316 total cpu time spent up to now is 28.8 secs Computing kpt #: 317 total cpu time spent up to now is 28.9 secs Computing kpt #: 318 total cpu time spent up to now is 29.0 secs Computing kpt #: 319 total cpu time spent up to now is 29.1 secs Computing kpt #: 320 total cpu time spent up to now is 29.2 secs Computing kpt #: 321 total cpu time spent up to now is 29.2 secs Computing kpt #: 322 total cpu time spent up to now is 29.3 secs Computing kpt #: 323 total cpu time spent up to now is 29.4 secs Computing kpt #: 324 total cpu time spent up to now is 29.5 secs Computing kpt #: 325 total cpu time spent up to now is 29.5 secs Computing kpt #: 326 total cpu time spent up to now is 29.6 secs Computing kpt #: 327 total cpu time spent up to now is 29.7 secs Computing kpt #: 328 total cpu time spent up to now is 29.7 secs Computing kpt #: 329 total cpu time spent up to now is 29.8 secs Computing kpt #: 330 total cpu time spent up to now is 29.9 secs Computing kpt #: 331 total cpu time spent up to now is 30.0 secs Computing kpt #: 332 total cpu time spent up to now is 30.1 secs Computing kpt #: 333 total cpu time spent up to now is 30.2 secs Computing kpt #: 334 total cpu time spent up to now is 30.3 secs Computing kpt #: 335 total cpu time spent up to now is 30.4 secs Computing kpt #: 336 total cpu time spent up to now is 30.5 secs Computing kpt #: 337 total cpu time spent up to now is 30.7 secs Computing kpt #: 338 total cpu time spent up to now is 30.8 secs Computing kpt #: 339 total cpu time spent up to now is 30.9 secs Computing kpt #: 340 total cpu time spent up to now is 31.0 secs Computing kpt #: 341 total cpu time spent up to now is 31.1 secs Computing kpt #: 342 total cpu time spent up to now is 31.3 secs Computing kpt #: 343 total cpu time spent up to now is 31.4 secs Computing kpt #: 344 total cpu time spent up to now is 31.5 secs Computing kpt #: 345 total cpu time spent up to now is 31.6 secs Computing kpt #: 346 total cpu time spent up to now is 31.7 secs Computing kpt #: 347 total cpu time spent up to now is 31.8 secs Computing kpt #: 348 total cpu time spent up to now is 32.0 secs Computing kpt #: 349 total cpu time spent up to now is 32.1 secs Computing kpt #: 350 total cpu time spent up to now is 32.2 secs Computing kpt #: 351 total cpu time spent up to now is 32.3 secs Computing kpt #: 352 total cpu time spent up to now is 32.4 secs Computing kpt #: 353 total cpu time spent up to now is 32.5 secs Computing kpt #: 354 total cpu time spent up to now is 32.7 secs Computing kpt #: 355 total cpu time spent up to now is 32.8 secs Computing kpt #: 356 total cpu time spent up to now is 32.9 secs Computing kpt #: 357 total cpu time spent up to now is 33.0 secs Computing kpt #: 358 total cpu time spent up to now is 33.2 secs Computing kpt #: 359 total cpu time spent up to now is 33.3 secs Computing kpt #: 360 total cpu time spent up to now is 33.4 secs Computing kpt #: 361 total cpu time spent up to now is 33.5 secs ethr = 1.00E-07, avg # of iterations = 15.5 total cpu time spent up to now is 33.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2453 PWs) bands (ev): -9.2836 -9.2836 -5.5964 -5.5964 -1.8409 -1.8409 1.9564 1.9564 1.9888 1.9888 4.1935 4.1935 5.7509 5.7509 5.7721 5.7721 6.9528 6.9528 k = 0.0104 0.0060-0.0000 ( 2453 PWs) bands (ev): -9.2825 -9.2825 -5.5963 -5.5963 -1.8408 -1.8408 1.9481 1.9481 1.9818 1.9818 4.2041 4.2041 5.7506 5.7506 5.7734 5.7734 6.9569 6.9569 k = 0.0208 0.0120-0.0000 ( 2453 PWs) bands (ev): -9.2791 -9.2791 -5.5959 -5.5959 -1.8406 -1.8406 1.9176 1.9176 1.9672 1.9672 4.2352 4.2352 5.7435 5.7435 5.7837 5.7837 6.9691 6.9691 k = 0.0312 0.0180-0.0000 ( 2451 PWs) bands (ev): -9.2735 -9.2735 -5.5954 -5.5954 -1.8401 -1.8401 1.8619 1.8619 1.9505 1.9505 4.2839 4.2839 5.7278 5.7278 5.8061 5.8061 6.9883 6.9883 k = 0.0417 0.0241-0.0000 ( 2447 PWs) bands (ev): -9.2657 -9.2657 -5.5947 -5.5947 -1.8396 -1.8396 1.7856 1.7856 1.9304 1.9304 4.3463 4.3463 5.7073 5.7073 5.8386 5.8386 7.0132 7.0132 k = 0.0521 0.0301-0.0000 ( 2451 PWs) bands (ev): -9.2556 -9.2556 -5.5938 -5.5938 -1.8389 -1.8389 1.6932 1.6932 1.9060 1.9060 4.4177 4.4177 5.6852 5.6852 5.8802 5.8802 7.0420 7.0420 k = 0.0625 0.0361-0.0000 ( 2447 PWs) bands (ev): -9.2432 -9.2432 -5.5927 -5.5927 -1.8380 -1.8380 1.5881 1.5881 1.8774 1.8774 4.4928 4.4928 5.6652 5.6652 5.9304 5.9304 7.0732 7.0732 k = 0.0729 0.0421-0.0000 ( 2451 PWs) bands (ev): -9.2287 -9.2287 -5.5916 -5.5916 -1.8371 -1.8371 1.4733 1.4733 1.8449 1.8449 4.5663 4.5663 5.6512 5.6512 5.9885 5.9885 7.1052 7.1052 k = 0.0833 0.0481-0.0000 ( 2451 PWs) bands (ev): -9.2119 -9.2119 -5.5904 -5.5904 -1.8361 -1.8361 1.3511 1.3511 1.8088 1.8088 4.6324 4.6324 5.6475 5.6475 6.0540 6.0540 7.1367 7.1367 k = 0.0938 0.0541-0.0000 ( 2455 PWs) bands (ev): -9.1929 -9.1929 -5.5893 -5.5893 -1.8350 -1.8350 1.2234 1.2234 1.7695 1.7695 4.6857 4.6857 5.6584 5.6584 6.1262 6.1262 7.1664 7.1664 k = 0.1042 0.0601-0.0000 ( 2449 PWs) bands (ev): -9.1718 -9.1718 -5.5881 -5.5881 -1.8340 -1.8340 1.0916 1.0916 1.7275 1.7275 4.7221 4.7221 5.6871 5.6871 6.2047 6.2047 7.1936 7.1936 k = 0.1146 0.0662-0.0000 ( 2445 PWs) bands (ev): -9.1485 -9.1485 -5.5872 -5.5872 -1.8329 -1.8329 0.9572 0.9572 1.6833 1.6833 4.7399 4.7399 5.7339 5.7339 6.2888 6.2888 7.2175 7.2175 k = 0.1250 0.0722-0.0000 ( 2445 PWs) bands (ev): -9.1230 -9.1230 -5.5864 -5.5864 -1.8319 -1.8319 0.8210 0.8210 1.6371 1.6371 4.7404 4.7404 5.7967 5.7967 6.3777 6.3777 7.2377 7.2377 k = 0.1354 0.0782-0.0000 ( 2449 PWs) bands (ev): -9.0954 -9.0954 -5.5860 -5.5860 -1.8311 -1.8311 0.6840 0.6840 1.5895 1.5895 4.7266 4.7266 5.8709 5.8709 6.4710 6.4710 7.2540 7.2540 k = 0.1458 0.0842-0.0000 ( 2449 PWs) bands (ev): -9.0657 -9.0657 -5.5860 -5.5860 -1.8303 -1.8303 0.5468 0.5468 1.5407 1.5407 4.7022 4.7022 5.9518 5.9518 6.5679 6.5679 7.2662 7.2662 k = 0.1562 0.0902-0.0000 ( 2445 PWs) bands (ev): -9.0339 -9.0339 -5.5864 -5.5864 -1.8298 -1.8298 0.4100 0.4100 1.4912 1.4912 4.6705 4.6705 6.0345 6.0345 6.6678 6.6678 7.2745 7.2745 k = 0.1667 0.0962-0.0000 ( 2447 PWs) bands (ev): -9.0001 -9.0001 -5.5875 -5.5875 -1.8296 -1.8296 0.2742 0.2742 1.4411 1.4411 4.6340 4.6340 6.1149 6.1149 6.7699 6.7699 7.2789 7.2789 k = 0.1771 0.1022-0.0000 ( 2443 PWs) bands (ev): -8.9643 -8.9643 -5.5893 -5.5893 -1.8297 -1.8297 0.1400 0.1400 1.3909 1.3909 4.5945 4.5945 6.1893 6.1893 6.8735 6.8735 7.2796 7.2796 k = 0.1875 0.1083-0.0000 ( 2439 PWs) bands (ev): -8.9264 -8.9264 -5.5920 -5.5920 -1.8302 -1.8302 0.0077 0.0077 1.3406 1.3406 4.5537 4.5537 6.2548 6.2548 6.9778 6.9778 7.2763 7.2763 k = 0.1979 0.1143-0.0000 ( 2437 PWs) bands (ev): -8.8866 -8.8866 -5.5956 -5.5956 -1.8312 -1.8312 -0.1223 -0.1223 1.2906 1.2906 4.5124 4.5124 6.3088 6.3088 7.0819 7.0819 7.2689 7.2689 k = 0.2083 0.1203-0.0000 ( 2437 PWs) bands (ev): -8.8449 -8.8449 -5.6004 -5.6004 -1.8328 -1.8328 -0.2495 -0.2495 1.2411 1.2411 4.4715 4.4715 6.3500 6.3500 7.1849 7.1849 7.2571 7.2571 k = 0.2188 0.1263-0.0000 ( 2435 PWs) bands (ev): -8.8014 -8.8014 -5.6064 -5.6064 -1.8350 -1.8350 -0.3734 -0.3734 1.1923 1.1923 4.4315 4.4315 6.3774 6.3774 7.2400 7.2400 7.2862 7.2862 k = 0.2292 0.1323-0.0000 ( 2441 PWs) bands (ev): -8.7560 -8.7560 -5.6139 -5.6139 -1.8381 -1.8381 -0.4939 -0.4939 1.1442 1.1442 4.3929 4.3929 6.3911 6.3911 7.2182 7.2182 7.3841 7.3841 k = 0.2396 0.1383-0.0000 ( 2438 PWs) bands (ev): -8.7089 -8.7089 -5.6229 -5.6229 -1.8421 -1.8421 -0.6103 -0.6103 1.0971 1.0971 4.3559 4.3559 6.3918 6.3918 7.1912 7.1912 7.4781 7.4781 k = 0.2500 0.1443-0.0000 ( 2426 PWs) bands (ev): -8.6601 -8.6601 -5.6336 -5.6336 -1.8472 -1.8472 -0.7223 -0.7223 1.0512 1.0512 4.3210 4.3210 6.3808 6.3808 7.1597 7.1597 7.5670 7.5670 k = 0.2604 0.1504-0.0000 ( 2432 PWs) bands (ev): -8.6098 -8.6098 -5.6462 -5.6462 -1.8536 -1.8536 -0.8295 -0.8295 1.0064 1.0064 4.2881 4.2881 6.3593 6.3593 7.1246 7.1246 7.6499 7.6499 k = 0.2708 0.1564-0.0000 ( 2430 PWs) bands (ev): -8.5578 -8.5578 -5.6607 -5.6607 -1.8615 -1.8615 -0.9314 -0.9314 0.9630 0.9630 4.2576 4.2576 6.3290 6.3290 7.0867 7.0867 7.7261 7.7261 k = 0.2812 0.1624-0.0000 ( 2422 PWs) bands (ev): -8.5045 -8.5045 -5.6773 -5.6773 -1.8711 -1.8711 -1.0275 -1.0275 0.9210 0.9210 4.2294 4.2294 6.2913 6.2913 7.0471 7.0471 7.7949 7.7949 k = 0.2917 0.1684-0.0000 ( 2422 PWs) bands (ev): -8.4497 -8.4497 -5.6962 -5.6962 -1.8829 -1.8829 -1.1173 -1.1173 0.8805 0.8805 4.2037 4.2037 6.2476 6.2476 7.0067 7.0067 7.8559 7.8559 k = 0.3021 0.1744-0.0000 ( 2424 PWs) bands (ev): -8.3938 -8.3938 -5.7173 -5.7173 -1.8971 -1.8971 -1.2003 -1.2003 0.8416 0.8416 4.1804 4.1804 6.1991 6.1991 6.9662 6.9662 7.9091 7.9091 k = 0.3125 0.1804-0.0000 ( 2422 PWs) bands (ev): -8.3367 -8.3367 -5.7408 -5.7408 -1.9141 -1.9141 -1.2759 -1.2759 0.8044 0.8044 4.1596 4.1596 6.1471 6.1471 6.9263 6.9263 7.9546 7.9546 k = 0.3229 0.1864-0.0000 ( 2422 PWs) bands (ev): -8.2787 -8.2787 -5.7667 -5.7667 -1.9341 -1.9341 -1.3437 -1.3437 0.7689 0.7689 4.1413 4.1413 6.0926 6.0926 6.8874 6.8874 7.9927 7.9927 k = 0.3333 0.1925-0.0000 ( 2422 PWs) bands (ev): -8.2199 -8.2199 -5.7950 -5.7950 -1.9573 -1.9573 -1.4035 -1.4035 0.7352 0.7352 4.1253 4.1253 6.0366 6.0366 6.8498 6.8498 8.0242 8.0242 k = 0.3438 0.1985-0.0000 ( 2426 PWs) bands (ev): -8.1605 -8.1605 -5.8255 -5.8255 -1.9835 -1.9835 -1.4552 -1.4552 0.7033 0.7033 4.1117 4.1117 5.9799 5.9799 6.8138 6.8138 8.0497 8.0497 k = 0.3542 0.2045-0.0000 ( 2434 PWs) bands (ev): -8.1008 -8.1008 -5.8583 -5.8583 -2.0125 -2.0125 -1.4992 -1.4992 0.6733 0.6733 4.1004 4.1004 5.9232 5.9232 6.7795 6.7795 8.0698 8.0698 k = 0.3646 0.2105-0.0000 ( 2428 PWs) bands (ev): -8.0408 -8.0408 -5.8931 -5.8931 -2.0433 -2.0433 -1.5360 -1.5360 0.6452 0.6452 4.0911 4.0911 5.8674 5.8674 6.7471 6.7471 8.0855 8.0855 k = 0.3750 0.2165-0.0000 ( 2432 PWs) bands (ev): -7.9811 -7.9811 -5.9297 -5.9297 -2.0753 -2.0753 -1.5665 -1.5665 0.6190 0.6190 4.0838 4.0838 5.8131 5.8131 6.7168 6.7168 8.0973 8.0973 k = 0.3854 0.2225-0.0000 ( 2432 PWs) bands (ev): -7.9219 -7.9219 -5.9678 -5.9678 -2.1075 -2.1075 -1.5917 -1.5917 0.5948 0.5948 4.0783 4.0783 5.7607 5.7607 6.6885 6.6885 8.1061 8.1061 k = 0.3958 0.2285-0.0000 ( 2432 PWs) bands (ev): -7.8637 -7.8637 -6.0069 -6.0069 -2.1389 -2.1389 -1.6123 -1.6123 0.5727 0.5727 4.0745 4.0745 5.7109 5.7109 6.6625 6.6625 8.1122 8.1122 k = 0.4062 0.2345-0.0000 ( 2428 PWs) bands (ev): -7.8069 -7.8069 -6.0465 -6.0465 -2.1688 -2.1688 -1.6293 -1.6293 0.5526 0.5526 4.0720 4.0720 5.6642 5.6642 6.6387 6.6387 8.1164 8.1164 k = 0.4167 0.2406-0.0000 ( 2424 PWs) bands (ev): -7.7521 -7.7521 -6.0861 -6.0861 -2.1965 -2.1965 -1.6432 -1.6432 0.5345 0.5345 4.0708 4.0708 5.6209 5.6209 6.6173 6.6173 8.1191 8.1191 k = 0.4271 0.2466-0.0000 ( 2416 PWs) bands (ev): -7.7001 -7.7001 -6.1249 -6.1249 -2.2217 -2.2217 -1.6547 -1.6547 0.5186 0.5186 4.0705 4.0705 5.5815 5.5815 6.5982 6.5982 8.1206 8.1206 k = 0.4375 0.2526-0.0000 ( 2420 PWs) bands (ev): -7.6517 -7.6517 -6.1620 -6.1620 -2.2439 -2.2439 -1.6640 -1.6640 0.5047 0.5047 4.0709 4.0709 5.5465 5.5465 6.5816 6.5816 8.1213 8.1213 k = 0.4479 0.2586-0.0000 ( 2416 PWs) bands (ev): -7.6079 -7.6079 -6.1964 -6.1964 -2.2630 -2.2630 -1.6715 -1.6715 0.4929 0.4929 4.0718 4.0718 5.5161 5.5161 6.5674 6.5674 8.1215 8.1215 k = 0.4583 0.2646-0.0000 ( 2424 PWs) bands (ev): -7.5697 -7.5697 -6.2270 -6.2270 -2.2787 -2.2787 -1.6774 -1.6774 0.4833 0.4833 4.0729 4.0729 5.4908 5.4908 6.5558 6.5558 8.1213 8.1213 k = 0.4688 0.2706-0.0000 ( 2426 PWs) bands (ev): -7.5383 -7.5383 -6.2525 -6.2525 -2.2910 -2.2910 -1.6818 -1.6818 0.4758 0.4758 4.0740 4.0740 5.4707 5.4707 6.5467 6.5467 8.1210 8.1210 k = 0.4792 0.2766-0.0000 ( 2422 PWs) bands (ev): -7.5148 -7.5148 -6.2718 -6.2718 -2.2999 -2.2999 -1.6849 -1.6849 0.4704 0.4704 4.0749 4.0749 5.4562 5.4562 6.5402 6.5402 8.1208 8.1208 k = 0.4896 0.2827-0.0000 ( 2430 PWs) bands (ev): -7.5003 -7.5003 -6.2839 -6.2839 -2.3052 -2.3052 -1.6868 -1.6868 0.4672 0.4672 4.0755 4.0755 5.4475 5.4475 6.5363 6.5363 8.1205 8.1205 k = 0.5000 0.2887-0.0000 ( 2426 PWs) bands (ev): -7.4954 -7.4954 -6.2880 -6.2880 -2.3070 -2.3070 -1.6874 -1.6874 0.4661 0.4661 4.0757 4.0757 5.4445 5.4445 6.5350 6.5350 8.1205 8.1205 k = 0.5000 0.2887-0.0000 ( 2426 PWs) bands (ev): -7.4954 -7.4954 -6.2880 -6.2880 -2.3070 -2.3070 -1.6874 -1.6874 0.4661 0.4661 4.0757 4.0757 5.4445 5.4445 6.5350 6.5350 8.1205 8.1205 k = 0.4940 0.2990-0.0000 ( 2428 PWs) bands (ev): -7.4944 -7.4944 -6.2883 -6.2883 -2.3061 -2.3061 -1.6874 -1.6874 0.4575 0.4575 4.0879 4.0879 5.4456 5.4456 6.5355 6.5355 8.1113 8.1113 k = 0.4881 0.3093-0.0000 ( 2424 PWs) bands (ev): -7.4914 -7.4914 -6.2893 -6.2893 -2.3036 -2.3036 -1.6876 -1.6876 0.4321 0.4321 4.1241 4.1241 5.4490 5.4490 6.5373 6.5373 8.0844 8.0844 k = 0.4821 0.3196-0.0000 ( 2428 PWs) bands (ev): -7.4864 -7.4864 -6.2909 -6.2909 -2.2995 -2.2995 -1.6878 -1.6878 0.3910 0.3910 4.1832 4.1832 5.4546 5.4546 6.5402 6.5402 8.0415 8.0415 k = 0.4762 0.3299-0.0000 ( 2430 PWs) bands (ev): -7.4794 -7.4794 -6.2933 -6.2933 -2.2937 -2.2937 -1.6882 -1.6882 0.3357 0.3357 4.2637 4.2637 5.4624 5.4624 6.5442 6.5442 7.9850 7.9850 k = 0.4702 0.3402-0.0000 ( 2422 PWs) bands (ev): -7.4704 -7.4704 -6.2965 -6.2965 -2.2863 -2.2863 -1.6886 -1.6886 0.2682 0.2682 4.3636 4.3636 5.4724 5.4724 6.5493 6.5493 7.9177 7.9177 k = 0.4643 0.3505-0.0000 ( 2418 PWs) bands (ev): -7.4595 -7.4595 -6.3004 -6.3004 -2.2772 -2.2772 -1.6892 -1.6892 0.1905 0.1905 4.4810 4.4810 5.4846 5.4846 6.5554 6.5554 7.8419 7.8419 k = 0.4583 0.3608-0.0000 ( 2422 PWs) bands (ev): -7.4466 -7.4466 -6.3052 -6.3052 -2.2665 -2.2665 -1.6899 -1.6899 0.1045 0.1045 4.6139 4.6139 5.4990 5.4990 6.5624 6.5624 7.7601 7.7601 k = 0.4524 0.3712-0.0000 ( 2422 PWs) bands (ev): -7.4318 -7.4318 -6.3109 -6.3109 -2.2542 -2.2542 -1.6908 -1.6908 0.0122 0.0122 4.7605 4.7605 5.5155 5.5155 6.5703 6.5703 7.6741 7.6741 k = 0.4464 0.3815-0.0000 ( 2422 PWs) bands (ev): -7.4150 -7.4150 -6.3177 -6.3177 -2.2402 -2.2402 -1.6918 -1.6918 -0.0847 -0.0847 4.9190 4.9190 5.5341 5.5341 6.5788 6.5788 7.5856 7.5856 k = 0.4405 0.3918-0.0000 ( 2426 PWs) bands (ev): -7.3964 -7.3964 -6.3256 -6.3256 -2.2246 -2.2246 -1.6929 -1.6929 -0.1848 -0.1848 5.0880 5.0880 5.5548 5.5548 6.5878 6.5878 7.4960 7.4960 k = 0.4345 0.4021-0.0000 ( 2430 PWs) bands (ev): -7.3758 -7.3758 -6.3347 -6.3347 -2.2075 -2.2075 -1.6942 -1.6942 -0.2867 -0.2867 5.2663 5.2663 5.5775 5.5775 6.5973 6.5973 7.4064 7.4064 k = 0.4286 0.4124-0.0000 ( 2438 PWs) bands (ev): -7.3534 -7.3534 -6.3451 -6.3451 -2.1887 -2.1887 -1.6957 -1.6957 -0.3894 -0.3894 5.4527 5.4527 5.6021 5.6021 6.6069 6.6069 7.3175 7.3175 k = 0.4226 0.4227-0.0000 ( 2438 PWs) bands (ev): -7.3292 -7.3292 -6.3569 -6.3569 -2.1683 -2.1683 -1.6973 -1.6973 -0.4919 -0.4919 5.6283 5.6283 5.6466 5.6466 6.6166 6.6166 7.2303 7.2303 k = 0.4167 0.4330-0.0000 ( 2436 PWs) bands (ev): -7.3032 -7.3032 -6.3703 -6.3703 -2.1462 -2.1462 -1.6990 -1.6990 -0.5934 -0.5934 5.6567 5.6567 5.8463 5.8463 6.6260 6.6260 7.1454 7.1454 k = 0.4107 0.4433-0.0000 ( 2434 PWs) bands (ev): -7.2754 -7.2754 -6.3853 -6.3853 -2.1227 -2.1227 -1.7010 -1.7010 -0.6931 -0.6931 5.6866 5.6866 6.0517 6.0517 6.6350 6.6350 7.0634 7.0634 k = 0.4048 0.4536-0.0000 ( 2434 PWs) bands (ev): -7.2459 -7.2459 -6.4022 -6.4022 -2.0975 -2.0975 -1.7031 -1.7031 -0.7904 -0.7904 5.7179 5.7179 6.2620 6.2620 6.6432 6.6432 6.9847 6.9847 k = 0.3988 0.4639-0.0000 ( 2434 PWs) bands (ev): -7.2147 -7.2147 -6.4209 -6.4209 -2.0709 -2.0709 -1.7054 -1.7054 -0.8849 -0.8849 5.7505 5.7505 6.4762 6.4762 6.6504 6.6504 6.9100 6.9100 k = 0.3929 0.4743-0.0000 ( 2436 PWs) bands (ev): -7.1819 -7.1819 -6.4416 -6.4416 -2.0426 -2.0426 -1.7078 -1.7078 -0.9760 -0.9760 5.7840 5.7840 6.6537 6.6537 6.6964 6.6964 6.8397 6.8397 k = 0.3869 0.4846-0.0000 ( 2436 PWs) bands (ev): -7.1476 -7.1476 -6.4645 -6.4645 -2.0129 -2.0129 -1.7103 -1.7103 -1.0634 -1.0634 5.8182 5.8182 6.6591 6.6591 6.7744 6.7744 6.9153 6.9153 k = 0.3810 0.4949-0.0000 ( 2436 PWs) bands (ev): -7.1117 -7.1117 -6.4896 -6.4896 -1.9818 -1.9818 -1.7130 -1.7130 -1.1466 -1.1466 5.8524 5.8524 6.6609 6.6609 6.7149 6.7149 7.1370 7.1370 k = 0.3750 0.5052-0.0000 ( 2436 PWs) bands (ev): -7.0743 -7.0743 -6.5170 -6.5170 -1.9492 -1.9492 -1.7157 -1.7157 -1.2254 -1.2254 5.8862 5.8862 6.6601 6.6601 6.6618 6.6618 7.3587 7.3587 k = 0.3690 0.5155-0.0000 ( 2440 PWs) bands (ev): -7.0355 -7.0355 -6.5469 -6.5469 -1.9154 -1.9154 -1.7184 -1.7184 -1.2995 -1.2995 5.9185 5.9185 6.6161 6.6161 6.6565 6.6565 7.5782 7.5782 k = 0.3631 0.5258-0.0000 ( 2438 PWs) bands (ev): -6.9955 -6.9955 -6.5791 -6.5791 -1.8804 -1.8804 -1.7211 -1.7211 -1.3685 -1.3685 5.9483 5.9483 6.5791 6.5791 6.6497 6.6497 7.7917 7.7917 k = 0.3571 0.5361-0.0000 ( 2434 PWs) bands (ev): -6.9541 -6.9541 -6.6139 -6.6139 -1.8446 -1.8446 -1.7237 -1.7237 -1.4320 -1.4320 5.9742 5.9742 6.5521 6.5521 6.6396 6.6396 7.9926 7.9926 k = 0.3512 0.5464-0.0000 ( 2434 PWs) bands (ev): -6.9116 -6.9116 -6.6512 -6.6512 -1.8087 -1.8087 -1.7261 -1.7261 -1.4892 -1.4892 5.9950 5.9950 6.5364 6.5364 6.6259 6.6259 8.1691 8.1691 k = 0.3452 0.5567-0.0000 ( 2434 PWs) bands (ev): -6.8680 -6.8680 -6.6909 -6.6909 -1.7743 -1.7743 -1.7283 -1.7283 -1.5385 -1.5385 6.0095 6.0095 6.5330 6.5330 6.6086 6.6086 8.3036 8.3036 k = 0.3393 0.5670-0.0000 ( 2430 PWs) bands (ev): -6.8234 -6.8234 -6.7332 -6.7332 -1.7458 -1.7458 -1.7298 -1.7298 -1.5757 -1.5757 6.0176 6.0176 6.5422 6.5422 6.5876 6.5876 8.3806 8.3806 k = 0.3333 0.5774-0.0000 ( 2430 PWs) bands (ev): -6.7788 -6.7788 -6.7770 -6.7770 -1.7349 -1.7349 -1.7291 -1.7291 -1.5907 -1.5907 6.0200 6.0200 6.5627 6.5627 6.5635 6.5635 8.4027 8.4027 k = 0.3333 0.5774-0.0000 ( 2430 PWs) bands (ev): -6.7788 -6.7788 -6.7770 -6.7770 -1.7349 -1.7349 -1.7291 -1.7291 -1.5907 -1.5907 6.0200 6.0200 6.5627 6.5627 6.5635 6.5635 8.4027 8.4027 k = 0.3273 0.5669-0.0000 ( 2430 PWs) bands (ev): -6.8259 -6.8259 -6.7308 -6.7308 -1.7434 -1.7434 -1.7319 -1.7319 -1.5758 -1.5758 6.0181 6.0181 6.5347 6.5347 6.5947 6.5947 8.3862 8.3862 k = 0.3212 0.5564-0.0000 ( 2434 PWs) bands (ev): -6.8762 -6.8762 -6.6829 -6.6829 -1.7668 -1.7668 -1.7327 -1.7327 -1.5410 -1.5410 6.0136 6.0136 6.5031 6.5031 6.6349 6.6349 8.3465 8.3465 k = 0.3152 0.5459-0.0000 ( 2438 PWs) bands (ev): -6.9288 -6.9288 -6.6346 -6.6346 -1.7933 -1.7933 -1.7322 -1.7322 -1.4971 -1.4971 6.0081 6.0081 6.4687 6.4687 6.6818 6.6818 8.2930 8.2930 k = 0.3091 0.5354-0.0000 ( 2438 PWs) bands (ev): -6.9834 -6.9834 -6.5857 -6.5857 -1.8186 -1.8186 -1.7306 -1.7306 -1.4483 -1.4483 6.0029 6.0029 6.4318 6.4318 6.7340 6.7340 8.2310 8.2310 k = 0.3030 0.5249-0.0000 ( 2442 PWs) bands (ev): -7.0401 -7.0401 -6.5366 -6.5366 -1.8412 -1.8412 -1.7278 -1.7278 -1.3964 -1.3964 5.9987 5.9987 6.3930 6.3930 6.7904 6.7904 8.1635 8.1635 k = 0.2970 0.5144-0.0000 ( 2442 PWs) bands (ev): -7.0986 -7.0986 -6.4873 -6.4873 -1.8607 -1.8607 -1.7236 -1.7236 -1.3419 -1.3419 5.9963 5.9963 6.3526 6.3526 6.8499 6.8499 8.0923 8.0923 k = 0.2909 0.5039-0.0000 ( 2446 PWs) bands (ev): -7.1587 -7.1587 -6.4380 -6.4380 -1.8770 -1.8770 -1.7179 -1.7179 -1.2850 -1.2850 5.9957 5.9957 6.3111 6.3111 6.9119 6.9119 8.0189 8.0189 k = 0.2848 0.4934-0.0000 ( 2434 PWs) bands (ev): -7.2202 -7.2202 -6.3888 -6.3888 -1.8901 -1.8901 -1.7104 -1.7104 -1.2260 -1.2260 5.9973 5.9973 6.2689 6.2689 6.9759 6.9759 7.9445 7.9445 k = 0.2788 0.4829-0.0000 ( 2438 PWs) bands (ev): -7.2830 -7.2830 -6.3400 -6.3400 -1.9005 -1.9005 -1.7009 -1.7009 -1.1650 -1.1650 6.0008 6.0008 6.2264 6.2264 7.0413 7.0413 7.8699 7.8699 k = 0.2727 0.4724-0.0000 ( 2448 PWs) bands (ev): -7.3469 -7.3469 -6.2917 -6.2917 -1.9081 -1.9081 -1.6891 -1.6891 -1.1019 -1.1019 6.0062 6.0062 6.1838 6.1838 7.1076 7.1076 7.7960 7.7960 k = 0.2667 0.4619-0.0000 ( 2450 PWs) bands (ev): -7.4117 -7.4117 -6.2441 -6.2441 -1.9133 -1.9133 -1.6750 -1.6750 -1.0369 -1.0369 6.0130 6.0130 6.1415 6.1415 7.1744 7.1744 7.7236 7.7236 k = 0.2606 0.4514-0.0000 ( 2442 PWs) bands (ev): -7.4772 -7.4772 -6.1972 -6.1972 -1.9164 -1.9164 -1.6581 -1.6581 -0.9699 -0.9699 6.0209 6.0209 6.0996 6.0996 7.2411 7.2411 7.6531 7.6531 k = 0.2545 0.4409-0.0000 ( 2442 PWs) bands (ev): -7.5433 -7.5433 -6.1514 -6.1514 -1.9175 -1.9175 -1.6384 -1.6384 -0.9009 -0.9009 6.0292 6.0292 6.0584 6.0584 7.3071 7.3071 7.5852 7.5852 k = 0.2485 0.4304-0.0000 ( 2440 PWs) bands (ev): -7.6096 -7.6096 -6.1067 -6.1067 -1.9170 -1.9170 -1.6155 -1.6155 -0.8300 -0.8300 6.0179 6.0179 6.0373 6.0373 7.3716 7.3716 7.5203 7.5203 k = 0.2424 0.4199-0.0000 ( 2448 PWs) bands (ev): -7.6762 -7.6762 -6.0634 -6.0634 -1.9150 -1.9150 -1.5892 -1.5892 -0.7573 -0.7573 5.9783 5.9783 6.0445 6.0445 7.4330 7.4330 7.4593 7.4593 k = 0.2364 0.4094-0.0000 ( 2442 PWs) bands (ev): -7.7427 -7.7427 -6.0215 -6.0215 -1.9119 -1.9119 -1.5594 -1.5594 -0.6826 -0.6826 5.9396 5.9396 6.0498 6.0498 7.4013 7.4013 7.4904 7.4904 k = 0.2303 0.3989-0.0000 ( 2434 PWs) bands (ev): -7.8091 -7.8091 -5.9813 -5.9813 -1.9078 -1.9078 -1.5257 -1.5257 -0.6062 -0.6062 5.9018 5.9018 6.0524 6.0524 7.3481 7.3481 7.5386 7.5386 k = 0.2242 0.3884-0.0000 ( 2436 PWs) bands (ev): -7.8752 -7.8752 -5.9428 -5.9428 -1.9030 -1.9030 -1.4881 -1.4881 -0.5279 -0.5279 5.8649 5.8649 6.0514 6.0514 7.2994 7.2994 7.5731 7.5731 k = 0.2182 0.3779-0.0000 ( 2432 PWs) bands (ev): -7.9408 -7.9408 -5.9063 -5.9063 -1.8977 -1.8977 -1.4463 -1.4463 -0.4480 -0.4480 5.8290 5.8290 6.0460 6.0460 7.2555 7.2555 7.5919 7.5919 k = 0.2121 0.3674-0.0000 ( 2436 PWs) bands (ev): -8.0058 -8.0058 -5.8717 -5.8717 -1.8919 -1.8919 -1.4002 -1.4002 -0.3664 -0.3664 5.7939 5.7939 6.0356 6.0356 7.2166 7.2166 7.6019 7.6019 k = 0.2061 0.3569-0.0000 ( 2436 PWs) bands (ev): -8.0701 -8.0701 -5.8392 -5.8392 -1.8860 -1.8860 -1.3497 -1.3497 -0.2833 -0.2833 5.7598 5.7598 6.0199 6.0199 7.1829 7.1829 7.6124 7.6124 k = 0.2000 0.3464-0.0000 ( 2438 PWs) bands (ev): -8.1335 -8.1335 -5.8088 -5.8088 -1.8800 -1.8800 -1.2946 -1.2946 -0.1987 -0.1987 5.7266 5.7266 5.9987 5.9987 7.1544 7.1544 7.6288 7.6288 k = 0.1939 0.3359-0.0000 ( 2436 PWs) bands (ev): -8.1960 -8.1960 -5.7806 -5.7806 -1.8740 -1.8740 -1.2348 -1.2348 -0.1127 -0.1127 5.6943 5.6943 5.9722 5.9722 7.1313 7.1313 7.6532 7.6532 k = 0.1879 0.3254-0.0000 ( 2436 PWs) bands (ev): -8.2574 -8.2574 -5.7546 -5.7546 -1.8682 -1.8682 -1.1703 -1.1703 -0.0256 -0.0256 5.6631 5.6631 5.9407 5.9407 7.1134 7.1134 7.6862 7.6862 k = 0.1818 0.3149-0.0000 ( 2428 PWs) bands (ev): -8.3177 -8.3177 -5.7307 -5.7307 -1.8626 -1.8626 -1.1011 -1.1011 0.0627 0.0627 5.6329 5.6329 5.9049 5.9049 7.1007 7.1007 7.7274 7.7274 k = 0.1758 0.3044-0.0000 ( 2432 PWs) bands (ev): -8.3767 -8.3767 -5.7091 -5.7091 -1.8574 -1.8574 -1.0272 -1.0272 0.1518 0.1518 5.6039 5.6039 5.8653 5.8653 7.0929 7.0929 7.7756 7.7756 k = 0.1697 0.2939-0.0000 ( 2432 PWs) bands (ev): -8.4343 -8.4343 -5.6896 -5.6896 -1.8525 -1.8525 -0.9485 -0.9485 0.2417 0.2417 5.5762 5.5762 5.8225 5.8225 7.0899 7.0899 7.8280 7.8280 k = 0.1636 0.2834-0.0000 ( 2436 PWs) bands (ev): -8.4905 -8.4905 -5.6721 -5.6721 -1.8481 -1.8481 -0.8652 -0.8652 0.3322 0.3322 5.5501 5.5501 5.7772 5.7772 7.0912 7.0912 7.8785 7.8785 k = 0.1576 0.2729-0.0000 ( 2434 PWs) bands (ev): -8.5452 -8.5452 -5.6566 -5.6566 -1.8441 -1.8441 -0.7772 -0.7772 0.4230 0.4230 5.5256 5.5256 5.7299 5.7299 7.0965 7.0965 7.9113 7.9113 k = 0.1515 0.2624-0.0000 ( 2432 PWs) bands (ev): -8.5983 -8.5983 -5.6430 -5.6430 -1.8405 -1.8405 -0.6848 -0.6848 0.5139 0.5139 5.5031 5.5031 5.6811 5.6811 7.1053 7.1053 7.9088 7.9088 k = 0.1455 0.2519-0.0000 ( 2438 PWs) bands (ev): -8.6497 -8.6497 -5.6313 -5.6313 -1.8375 -1.8375 -0.5880 -0.5880 0.6047 0.6047 5.4826 5.4826 5.6312 5.6312 7.1171 7.1171 7.8753 7.8753 k = 0.1394 0.2414-0.0000 ( 2438 PWs) bands (ev): -8.6995 -8.6995 -5.6212 -5.6212 -1.8349 -1.8349 -0.4870 -0.4870 0.6952 0.6952 5.4645 5.4645 5.5804 5.5804 7.1311 7.1311 7.8201 7.8201 k = 0.1333 0.2309-0.0000 ( 2436 PWs) bands (ev): -8.7475 -8.7475 -5.6126 -5.6126 -1.8329 -1.8329 -0.3819 -0.3819 0.7849 0.7849 5.4489 5.4489 5.5291 5.5291 7.1469 7.1469 7.7475 7.7475 k = 0.1273 0.2204-0.0000 ( 2442 PWs) bands (ev): -8.7937 -8.7937 -5.6055 -5.6055 -1.8312 -1.8312 -0.2729 -0.2729 0.8737 0.8737 5.4358 5.4358 5.4775 5.4775 7.1636 7.1636 7.6599 7.6599 k = 0.1212 0.2099-0.0000 ( 2438 PWs) bands (ev): -8.8380 -8.8380 -5.5997 -5.5997 -1.8300 -1.8300 -0.1603 -0.1603 0.9613 0.9613 5.4193 5.4193 5.4319 5.4319 7.1804 7.1804 7.5592 7.5592 k = 0.1152 0.1994-0.0000 ( 2442 PWs) bands (ev): -8.8804 -8.8804 -5.5952 -5.5952 -1.8292 -1.8292 -0.0442 -0.0442 1.0473 1.0473 5.3703 5.3703 5.4214 5.4214 7.1965 7.1965 7.4473 7.4473 k = 0.1091 0.1890-0.0000 ( 2444 PWs) bands (ev): -8.9208 -8.9208 -5.5916 -5.5916 -1.8288 -1.8288 0.0751 0.0751 1.1313 1.1313 5.3170 5.3170 5.4181 5.4181 7.2110 7.2110 7.3265 7.3265 k = 0.1030 0.1785-0.0000 ( 2444 PWs) bands (ev): -8.9593 -8.9593 -5.5891 -5.5891 -1.8287 -1.8287 0.1972 0.1972 1.2131 1.2131 5.2625 5.2625 5.4185 5.4185 7.1982 7.1982 7.2236 7.2236 k = 0.0970 0.1680-0.0000 ( 2444 PWs) bands (ev): -8.9957 -8.9957 -5.5873 -5.5873 -1.8289 -1.8289 0.3219 0.3219 1.2923 1.2923 5.2069 5.2069 5.4227 5.4227 7.0662 7.0662 7.2323 7.2323 k = 0.0909 0.1575-0.0000 ( 2443 PWs) bands (ev): -9.0301 -9.0301 -5.5863 -5.5863 -1.8293 -1.8293 0.4489 0.4489 1.3686 1.3686 5.1496 5.1496 5.4307 5.4307 6.9315 6.9315 7.2373 7.2373 k = 0.0848 0.1470-0.0000 ( 2443 PWs) bands (ev): -9.0623 -9.0623 -5.5858 -5.5858 -1.8300 -1.8300 0.5776 0.5776 1.4416 1.4416 5.0903 5.0903 5.4425 5.4425 6.7966 6.7966 7.2377 7.2377 k = 0.0788 0.1365-0.0000 ( 2443 PWs) bands (ev): -9.0925 -9.0925 -5.5859 -5.5859 -1.8308 -1.8308 0.7076 0.7076 1.5109 1.5109 5.0285 5.0285 5.4580 5.4580 6.6638 6.6638 7.2332 7.2332 k = 0.0727 0.1260-0.0000 ( 2443 PWs) bands (ev): -9.1205 -9.1205 -5.5863 -5.5863 -1.8317 -1.8317 0.8383 0.8383 1.5763 1.5763 4.9634 4.9634 5.4772 5.4772 6.5352 6.5352 7.2234 7.2234 k = 0.0667 0.1155-0.0000 ( 2447 PWs) bands (ev): -9.1464 -9.1464 -5.5871 -5.5871 -1.8328 -1.8328 0.9690 0.9690 1.6375 1.6375 4.8948 4.8948 5.4997 5.4997 6.4128 6.4128 7.2084 7.2084 k = 0.0606 0.1050-0.0000 ( 2447 PWs) bands (ev): -9.1701 -9.1701 -5.5880 -5.5880 -1.8338 -1.8338 1.0990 1.0990 1.6941 1.6941 4.8222 4.8222 5.5253 5.5253 6.2984 6.2984 7.1884 7.1884 k = 0.0545 0.0945-0.0000 ( 2443 PWs) bands (ev): -9.1915 -9.1915 -5.5891 -5.5891 -1.8349 -1.8349 1.2271 1.2271 1.7460 1.7460 4.7458 4.7458 5.5534 5.5534 6.1937 6.1937 7.1640 7.1640 k = 0.0485 0.0840-0.0000 ( 2451 PWs) bands (ev): -9.2108 -9.2108 -5.5904 -5.5904 -1.8360 -1.8360 1.3522 1.3522 1.7930 1.7930 4.6660 4.6660 5.5834 5.5834 6.0999 6.0999 7.1361 7.1361 k = 0.0424 0.0735-0.0000 ( 2451 PWs) bands (ev): -9.2278 -9.2278 -5.5915 -5.5915 -1.8370 -1.8370 1.4726 1.4726 1.8348 1.8348 4.5841 4.5841 5.6145 5.6145 6.0178 6.0178 7.1057 7.1057 k = 0.0364 0.0630-0.0000 ( 2451 PWs) bands (ev): -9.2426 -9.2426 -5.5927 -5.5927 -1.8380 -1.8380 1.5864 1.5864 1.8714 1.8714 4.5020 4.5021 5.6457 5.6457 5.9476 5.9476 7.0741 7.0741 k = 0.0303 0.0525-0.0000 ( 2451 PWs) bands (ev): -9.2551 -9.2551 -5.5937 -5.5937 -1.8388 -1.8388 1.6912 1.6912 1.9027 1.9027 4.4225 4.4225 5.6757 5.6757 5.8893 5.8893 7.0430 7.0430 k = 0.0242 0.0420-0.0000 ( 2447 PWs) bands (ev): -9.2654 -9.2654 -5.5946 -5.5946 -1.8395 -1.8395 1.7838 1.7838 1.9287 1.9287 4.3489 4.3489 5.7032 5.7032 5.8428 5.8428 7.0140 7.0140 k = 0.0182 0.0315-0.0000 ( 2451 PWs) bands (ev): -9.2734 -9.2734 -5.5954 -5.5954 -1.8401 -1.8401 1.8606 1.8606 1.9498 1.9498 4.2853 4.2853 5.7264 5.7264 5.8077 5.8077 6.9889 6.9889 k = 0.0121 0.0210-0.0000 ( 2453 PWs) bands (ev): -9.2791 -9.2791 -5.5959 -5.5959 -1.8406 -1.8406 1.9169 1.9169 1.9669 1.9669 4.2358 4.2358 5.7431 5.7431 5.7842 5.7842 6.9694 6.9694 k = 0.0061 0.0105-0.0000 ( 2453 PWs) bands (ev): -9.2825 -9.2825 -5.5963 -5.5963 -1.8408 -1.8408 1.9479 1.9479 1.9817 1.9817 4.2043 4.2043 5.7505 5.7505 5.7735 5.7735 6.9570 6.9570 k = 0.0000 0.0000 0.0000 ( 2453 PWs) bands (ev): -9.2836 -9.2836 -5.5964 -5.5964 -1.8409 -1.8409 1.9564 1.9564 1.9888 1.9888 4.1935 4.1935 5.7509 5.7509 5.7721 5.7721 6.9528 6.9528 k = 0.0000 0.0000 0.0000 ( 2453 PWs) bands (ev): -9.2836 -9.2836 -5.5964 -5.5964 -1.8409 -1.8409 1.9564 1.9564 1.9888 1.9888 4.1935 4.1935 5.7509 5.7509 5.7721 5.7721 6.9528 6.9528 k = 0.0000 0.0000 0.0118 ( 2452 PWs) bands (ev): -9.2834 -9.2834 -5.5975 -5.5975 -1.8396 -1.8396 1.9564 1.9564 1.9889 1.9889 4.1933 4.1933 5.7510 5.7510 5.7722 5.7722 6.9540 6.9540 k = 0.0000 0.0000 0.0236 ( 2452 PWs) bands (ev): -9.2826 -9.2826 -5.6010 -5.6010 -1.8358 -1.8358 1.9566 1.9566 1.9891 1.9891 4.1929 4.1929 5.7512 5.7512 5.7725 5.7725 6.9578 6.9578 k = 0.0000 0.0000 0.0355 ( 2452 PWs) bands (ev): -9.2812 -9.2812 -5.6067 -5.6067 -1.8296 -1.8296 1.9570 1.9570 1.9894 1.9894 4.1921 4.1921 5.7516 5.7516 5.7729 5.7729 6.9642 6.9642 k = 0.0000 0.0000 0.0473 ( 2446 PWs) bands (ev): -9.2793 -9.2793 -5.6145 -5.6145 -1.8209 -1.8209 1.9574 1.9574 1.9899 1.9899 4.1911 4.1911 5.7522 5.7522 5.7734 5.7734 6.9731 6.9731 k = 0.0000 0.0000 0.0591 ( 2446 PWs) bands (ev): -9.2769 -9.2769 -5.6244 -5.6244 -1.8101 -1.8101 1.9580 1.9580 1.9905 1.9905 4.1898 4.1898 5.7529 5.7529 5.7741 5.7741 6.9846 6.9846 k = 0.0000 0.0000 0.0709 ( 2440 PWs) bands (ev): -9.2740 -9.2740 -5.6362 -5.6362 -1.7970 -1.7970 1.9587 1.9587 1.9912 1.9912 4.1881 4.1881 5.7537 5.7537 5.7750 5.7750 6.9988 6.9988 k = 0.0000 0.0000 0.0827 ( 2440 PWs) bands (ev): -9.2707 -9.2707 -5.6498 -5.6498 -1.7821 -1.7821 1.9595 1.9595 1.9920 1.9920 4.1861 4.1861 5.7547 5.7547 5.7760 5.7760 7.0155 7.0155 k = 0.0000 0.0000 0.0946 ( 2446 PWs) bands (ev): -9.2669 -9.2669 -5.6650 -5.6650 -1.7653 -1.7653 1.9604 1.9604 1.9929 1.9929 4.1837 4.1837 5.7557 5.7557 5.7771 5.7771 7.0350 7.0350 k = 0.0000 0.0000 0.1064 ( 2446 PWs) bands (ev): -9.2628 -9.2628 -5.6817 -5.6817 -1.7470 -1.7470 1.9614 1.9614 1.9939 1.9939 4.1810 4.1810 5.7569 5.7569 5.7783 5.7783 7.0572 7.0572 k = 0.0000 0.0000 0.1182 ( 2446 PWs) bands (ev): -9.2583 -9.2583 -5.6995 -5.6995 -1.7274 -1.7274 1.9625 1.9625 1.9950 1.9950 4.1780 4.1780 5.7582 5.7582 5.7796 5.7796 7.0820 7.0820 k = 0.0000 0.0000 0.1300 ( 2458 PWs) bands (ev): -9.2535 -9.2535 -5.7183 -5.7183 -1.7068 -1.7068 1.9636 1.9636 1.9961 1.9961 4.1746 4.1746 5.7596 5.7596 5.7809 5.7809 7.1095 7.1095 k = 0.0000 0.0000 0.1419 ( 2458 PWs) bands (ev): -9.2484 -9.2484 -5.7378 -5.7378 -1.6853 -1.6853 1.9648 1.9648 1.9974 1.9974 4.1709 4.1709 5.7610 5.7610 5.7824 5.7824 7.1396 7.1396 k = 0.0000 0.0000 0.1537 ( 2458 PWs) bands (ev): -9.2431 -9.2431 -5.7579 -5.7579 -1.6632 -1.6632 1.9661 1.9661 1.9986 1.9986 4.1669 4.1669 5.7625 5.7625 5.7839 5.7839 7.1722 7.1722 k = 0.0000 0.0000 0.1655 ( 2458 PWs) bands (ev): -9.2376 -9.2376 -5.7784 -5.7784 -1.6407 -1.6407 1.9674 1.9674 1.9999 1.9999 4.1626 4.1626 5.7640 5.7640 5.7854 5.7854 7.2071 7.2071 k = 0.0000 0.0000 0.1773 ( 2446 PWs) bands (ev): -9.2321 -9.2321 -5.7988 -5.7988 -1.6181 -1.6181 1.9687 1.9687 2.0012 2.0012 4.1581 4.1581 5.7655 5.7655 5.7870 5.7870 7.2443 7.2443 k = 0.0000 0.0000 0.1891 ( 2434 PWs) bands (ev): -9.2265 -9.2265 -5.8192 -5.8192 -1.5957 -1.5957 1.9700 1.9700 2.0025 2.0025 4.1534 4.1534 5.7670 5.7670 5.7885 5.7885 7.2833 7.2833 k = 0.0000 0.0000 0.2010 ( 2434 PWs) bands (ev): -9.2209 -9.2209 -5.8392 -5.8392 -1.5737 -1.5737 1.9712 1.9712 2.0038 2.0038 4.1486 4.1486 5.7686 5.7686 5.7901 5.7901 7.3240 7.3240 k = 0.0000 0.0000 0.2128 ( 2446 PWs) bands (ev): -9.2155 -9.2155 -5.8587 -5.8587 -1.5523 -1.5523 1.9725 1.9725 2.0051 2.0051 4.1437 4.1437 5.7700 5.7700 5.7915 5.7915 7.3659 7.3659 k = 0.0000 0.0000 0.2246 ( 2446 PWs) bands (ev): -9.2102 -9.2102 -5.8775 -5.8775 -1.5318 -1.5318 1.9737 1.9737 2.0063 2.0063 4.1388 4.1388 5.7714 5.7714 5.7930 5.7930 7.4086 7.4086 k = 0.0000 0.0000 0.2364 ( 2434 PWs) bands (ev): -9.2051 -9.2051 -5.8952 -5.8952 -1.5122 -1.5122 1.9749 1.9749 2.0075 2.0075 4.1340 4.1340 5.7728 5.7728 5.7944 5.7944 7.4516 7.4516 k = 0.0000 0.0000 0.2482 ( 2434 PWs) bands (ev): -9.2002 -9.2002 -5.9119 -5.9119 -1.4939 -1.4939 1.9760 1.9760 2.0086 2.0086 4.1294 4.1294 5.7741 5.7741 5.7957 5.7957 7.4941 7.4941 k = 0.0000 0.0000 0.2601 ( 2440 PWs) bands (ev): -9.1957 -9.1957 -5.9272 -5.9272 -1.4770 -1.4770 1.9770 1.9770 2.0096 2.0096 4.1250 4.1250 5.7753 5.7753 5.7969 5.7969 7.5356 7.5356 k = 0.0000 0.0000 0.2719 ( 2440 PWs) bands (ev): -9.1916 -9.1916 -5.9412 -5.9412 -1.4618 -1.4618 1.9779 1.9779 2.0105 2.0105 4.1209 4.1209 5.7763 5.7763 5.7980 5.7980 7.5752 7.5752 k = 0.0000 0.0000 0.2837 ( 2440 PWs) bands (ev): -9.1879 -9.1879 -5.9535 -5.9535 -1.4482 -1.4482 1.9787 1.9787 2.0113 2.0113 4.1172 4.1172 5.7773 5.7773 5.7989 5.7989 7.6121 7.6121 k = 0.0000 0.0000 0.2955 ( 2440 PWs) bands (ev): -9.1847 -9.1847 -5.9642 -5.9642 -1.4365 -1.4365 1.9794 1.9794 2.0120 2.0120 4.1139 4.1139 5.7781 5.7781 5.7998 5.7998 7.6453 7.6453 k = 0.0000 0.0000 0.3073 ( 2422 PWs) bands (ev): -9.1819 -9.1819 -5.9730 -5.9730 -1.4267 -1.4267 1.9800 1.9800 2.0126 2.0126 4.1112 4.1112 5.7788 5.7788 5.8005 5.8005 7.6741 7.6741 k = 0.0000 0.0000 0.3192 ( 2422 PWs) bands (ev): -9.1798 -9.1798 -5.9800 -5.9800 -1.4191 -1.4191 1.9805 1.9805 2.0131 2.0131 4.1090 4.1090 5.7794 5.7794 5.8010 5.8010 7.6974 7.6974 k = 0.0000 0.0000 0.3310 ( 2416 PWs) bands (ev): -9.1783 -9.1783 -5.9851 -5.9851 -1.4135 -1.4135 1.9808 1.9808 2.0135 2.0135 4.1074 4.1074 5.7798 5.7798 5.8014 5.8014 7.7148 7.7148 k = 0.0000 0.0000 0.3428 ( 2422 PWs) bands (ev): -9.1773 -9.1773 -5.9881 -5.9881 -1.4102 -1.4102 1.9810 1.9810 2.0137 2.0137 4.1064 4.1064 5.7800 5.7800 5.8017 5.8017 7.7254 7.7254 k = 0.0000 0.0000 0.3546 ( 2422 PWs) bands (ev): -9.1770 -9.1770 -5.9891 -5.9891 -1.4091 -1.4091 1.9811 1.9811 2.0137 2.0137 4.1061 4.1061 5.7801 5.7801 5.8018 5.8018 7.7290 7.7290 k = 0.0000 0.0000 0.3546 ( 2422 PWs) bands (ev): -9.1770 -9.1770 -5.9891 -5.9891 -1.4091 -1.4091 1.9811 1.9811 2.0137 2.0137 4.1061 4.1061 5.7801 5.7801 5.8018 5.8018 7.7290 7.7290 k = 0.0104 0.0060 0.3546 ( 2422 PWs) bands (ev): -9.1759 -9.1759 -5.9888 -5.9888 -1.4095 -1.4095 1.9721 1.9721 2.0063 2.0063 4.1179 4.1179 5.7819 5.7819 5.8041 5.8041 7.7302 7.7302 k = 0.0208 0.0120 0.3546 ( 2422 PWs) bands (ev): -9.1725 -9.1725 -5.9878 -5.9878 -1.4107 -1.4107 1.9384 1.9384 1.9917 1.9917 4.1523 4.1523 5.7843 5.7843 5.8142 5.8142 7.7340 7.7340 k = 0.0312 0.0180 0.3546 ( 2422 PWs) bands (ev): -9.1669 -9.1669 -5.9862 -5.9862 -1.4127 -1.4127 1.8777 1.8777 1.9754 1.9754 4.2061 4.2061 5.7846 5.7846 5.8352 5.8352 7.7402 7.7402 k = 0.0417 0.0241 0.3546 ( 2418 PWs) bands (ev): -9.1591 -9.1591 -5.9840 -5.9840 -1.4155 -1.4155 1.7954 1.7954 1.9555 1.9555 4.2747 4.2747 5.7844 5.7844 5.8663 5.8663 7.7489 7.7489 k = 0.0521 0.0301 0.3546 ( 2422 PWs) bands (ev): -9.1490 -9.1490 -5.9812 -5.9812 -1.4192 -1.4192 1.6965 1.6965 1.9314 1.9314 4.3530 4.3530 5.7860 5.7860 5.9065 5.9065 7.7601 7.7601 k = 0.0625 0.0361 0.3546 ( 2422 PWs) bands (ev): -9.1368 -9.1368 -5.9779 -5.9779 -1.4237 -1.4237 1.5848 1.5848 1.9032 1.9032 4.4359 4.4359 5.7918 5.7918 5.9549 5.9549 7.7736 7.7736 k = 0.0729 0.0421 0.3546 ( 2430 PWs) bands (ev): -9.1223 -9.1223 -5.9740 -5.9740 -1.4290 -1.4290 1.4634 1.4634 1.8710 1.8710 4.5181 4.5181 5.8046 5.8046 6.0110 6.0110 7.7895 7.7895 k = 0.0833 0.0481 0.3546 ( 2426 PWs) bands (ev): -9.1056 -9.1056 -5.9696 -5.9696 -1.4352 -1.4352 1.3348 1.3348 1.8352 1.8352 4.5946 4.5946 5.8275 5.8275 6.0741 6.0741 7.8075 7.8075 k = 0.0938 0.0541 0.3546 ( 2426 PWs) bands (ev): -9.0867 -9.0867 -5.9647 -5.9647 -1.4422 -1.4422 1.2009 1.2009 1.7963 1.7963 4.6610 4.6610 5.8636 5.8636 6.1436 6.1436 7.8277 7.8277 k = 0.1042 0.0601 0.3546 ( 2426 PWs) bands (ev): -9.0656 -9.0656 -5.9595 -5.9595 -1.4501 -1.4501 1.0633 1.0633 1.7547 1.7547 4.7136 4.7136 5.9154 5.9154 6.2188 6.2188 7.8497 7.8497 k = 0.1146 0.0662 0.3546 ( 2426 PWs) bands (ev): -9.0424 -9.0424 -5.9540 -5.9540 -1.4588 -1.4588 0.9230 0.9230 1.7108 1.7108 4.7506 4.7506 5.9839 5.9839 6.2990 6.2990 7.8731 7.8731 k = 0.1250 0.0722 0.3546 ( 2426 PWs) bands (ev): -9.0171 -9.0171 -5.9482 -5.9482 -1.4685 -1.4685 0.7813 0.7813 1.6651 1.6651 4.7720 4.7720 6.0686 6.0686 6.3834 6.3834 7.8974 7.8974 k = 0.1354 0.0782 0.3546 ( 2426 PWs) bands (ev): -8.9896 -8.9896 -5.9422 -5.9422 -1.4792 -1.4792 0.6387 0.6387 1.6178 1.6178 4.7792 4.7792 6.1676 6.1676 6.4714 6.4714 7.9214 7.9214 k = 0.1458 0.0842 0.3546 ( 2432 PWs) bands (ev): -8.9601 -8.9601 -5.9362 -5.9362 -1.4908 -1.4908 0.4961 0.4961 1.5694 1.5694 4.7745 4.7745 6.2780 6.2780 6.5622 6.5622 7.9429 7.9429 k = 0.1562 0.0902 0.3546 ( 2428 PWs) bands (ev): -8.9285 -8.9285 -5.9301 -5.9301 -1.5033 -1.5033 0.3541 0.3541 1.5202 1.5202 4.7604 4.7604 6.3971 6.3971 6.6548 6.6548 7.9574 7.9574 k = 0.1667 0.0962 0.3546 ( 2428 PWs) bands (ev): -8.8948 -8.8948 -5.9242 -5.9242 -1.5169 -1.5169 0.2130 0.2130 1.4705 1.4705 4.7392 4.7392 6.5219 6.5219 6.7484 6.7484 7.9560 7.9560 k = 0.1771 0.1022 0.3546 ( 2426 PWs) bands (ev): -8.8592 -8.8592 -5.9184 -5.9184 -1.5316 -1.5316 0.0736 0.0736 1.4205 1.4205 4.7127 4.7127 6.6502 6.6502 6.8419 6.8419 7.9243 7.9243 k = 0.1875 0.1083 0.3546 ( 2426 PWs) bands (ev): -8.8215 -8.8215 -5.9131 -5.9131 -1.5474 -1.5474 -0.0639 -0.0639 1.3706 1.3706 4.6825 4.6825 6.7795 6.7795 6.9345 6.9345 7.8543 7.8543 k = 0.1979 0.1143 0.3546 ( 2430 PWs) bands (ev): -8.7820 -8.7820 -5.9082 -5.9082 -1.5644 -1.5644 -0.1990 -0.1990 1.3209 1.3209 4.6498 4.6498 6.9075 6.9075 7.0249 7.0249 7.7563 7.7563 k = 0.2083 0.1203 0.3546 ( 2426 PWs) bands (ev): -8.7406 -8.7406 -5.9039 -5.9039 -1.5826 -1.5826 -0.3312 -0.3312 1.2717 1.2717 4.6156 4.6156 7.0315 7.0315 7.1121 7.1121 7.6459 7.6459 k = 0.2188 0.1263 0.3546 ( 2426 PWs) bands (ev): -8.6973 -8.6973 -5.9003 -5.9003 -1.6023 -1.6023 -0.4601 -0.4601 1.2231 1.2231 4.5806 4.5806 7.1457 7.1457 7.1949 7.1949 7.5362 7.5362 k = 0.2292 0.1323 0.3546 ( 2422 PWs) bands (ev): -8.6523 -8.6523 -5.8976 -5.8976 -1.6235 -1.6235 -0.5852 -0.5852 1.1753 1.1753 4.5453 4.5453 7.2275 7.2275 7.2723 7.2723 7.4525 7.4525 k = 0.2396 0.1383 0.3546 ( 2418 PWs) bands (ev): -8.6056 -8.6056 -5.8961 -5.8961 -1.6465 -1.6465 -0.7060 -0.7060 1.1285 1.1285 4.5103 4.5103 7.2073 7.2073 7.3432 7.3432 7.4655 7.4655 k = 0.2500 0.1443 0.3546 ( 2424 PWs) bands (ev): -8.5572 -8.5572 -5.8957 -5.8957 -1.6714 -1.6714 -0.8220 -0.8220 1.0828 1.0828 4.4760 4.4760 7.1124 7.1124 7.4067 7.4067 7.5482 7.5482 k = 0.2604 0.1504 0.3546 ( 2428 PWs) bands (ev): -8.5072 -8.5072 -5.8967 -5.8967 -1.6987 -1.6987 -0.9324 -0.9324 1.0382 1.0382 4.4426 4.4426 7.0028 7.0028 7.4624 7.4624 7.6403 7.6403 k = 0.2708 0.1564 0.3546 ( 2436 PWs) bands (ev): -8.4558 -8.4558 -5.8993 -5.8993 -1.7287 -1.7287 -1.0366 -1.0366 0.9950 0.9950 4.4104 4.4104 6.8915 6.8915 7.5100 7.5100 7.7286 7.7286 k = 0.2812 0.1624 0.3546 ( 2444 PWs) bands (ev): -8.4029 -8.4029 -5.9036 -5.9036 -1.7619 -1.7619 -1.1339 -1.1339 0.9532 0.9532 4.3796 4.3796 6.7817 6.7817 7.5497 7.5497 7.8098 7.8098 k = 0.2917 0.1684 0.3546 ( 2452 PWs) bands (ev): -8.3488 -8.3488 -5.9098 -5.9098 -1.7986 -1.7986 -1.2234 -1.2234 0.9129 0.9129 4.3504 4.3504 6.6746 6.6746 7.5817 7.5817 7.8828 7.8828 k = 0.3021 0.1744 0.3546 ( 2450 PWs) bands (ev): -8.2935 -8.2935 -5.9180 -5.9180 -1.8394 -1.8394 -1.3045 -1.3045 0.8742 0.8742 4.3227 4.3227 6.5708 6.5708 7.6067 7.6067 7.9475 7.9475 k = 0.3125 0.1804 0.3546 ( 2448 PWs) bands (ev): -8.2371 -8.2371 -5.9284 -5.9284 -1.8842 -1.8842 -1.3767 -1.3767 0.8372 0.8372 4.2969 4.2969 6.4707 6.4707 7.6253 7.6253 8.0041 8.0041 k = 0.3229 0.1864 0.3546 ( 2456 PWs) bands (ev): -8.1798 -8.1798 -5.9410 -5.9410 -1.9328 -1.9328 -1.4402 -1.4402 0.8018 0.8018 4.2728 4.2728 6.3746 6.3746 7.6385 7.6385 8.0530 8.0530 k = 0.3333 0.1925 0.3546 ( 2456 PWs) bands (ev): -8.1218 -8.1218 -5.9559 -5.9559 -1.9846 -1.9846 -1.4952 -1.4952 0.7682 0.7682 4.2506 4.2506 6.2827 6.2827 7.6471 7.6471 8.0951 8.0951 k = 0.3438 0.1985 0.3546 ( 2452 PWs) bands (ev): -8.0632 -8.0632 -5.9732 -5.9732 -2.0382 -2.0382 -1.5428 -1.5428 0.7365 0.7365 4.2302 4.2302 6.1952 6.1952 7.6518 7.6518 8.1310 8.1310 k = 0.3542 0.2045 0.3546 ( 2448 PWs) bands (ev): -8.0043 -8.0043 -5.9928 -5.9928 -2.0925 -2.0925 -1.5839 -1.5839 0.7066 0.7066 4.2117 4.2117 6.1123 6.1123 7.6534 7.6534 8.1616 8.1616 k = 0.3646 0.2105 0.3546 ( 2444 PWs) bands (ev): -7.9454 -7.9454 -6.0147 -6.0147 -2.1462 -2.1462 -1.6196 -1.6196 0.6786 0.6786 4.1950 4.1950 6.0340 6.0340 7.6526 7.6526 8.1876 8.1876 k = 0.3750 0.2165 0.3546 ( 2440 PWs) bands (ev): -7.8867 -7.8867 -6.0387 -6.0387 -2.1982 -2.1982 -1.6509 -1.6509 0.6525 0.6525 4.1801 4.1801 5.9607 5.9607 7.6500 7.6500 8.2096 8.2096 k = 0.3854 0.2225 0.3546 ( 2440 PWs) bands (ev): -7.8286 -7.8286 -6.0648 -6.0648 -2.2475 -2.2475 -1.6784 -1.6784 0.6284 0.6284 4.1669 4.1669 5.8924 5.8924 7.6461 7.6461 8.2282 8.2282 k = 0.3958 0.2285 0.3546 ( 2448 PWs) bands (ev): -7.7716 -7.7716 -6.0924 -6.0924 -2.2936 -2.2936 -1.7027 -1.7027 0.6064 0.6064 4.1553 4.1553 5.8293 5.8293 7.6413 7.6413 8.2439 8.2439 k = 0.4062 0.2345 0.3546 ( 2452 PWs) bands (ev): -7.7160 -7.7160 -6.1213 -6.1213 -2.3360 -2.3360 -1.7242 -1.7242 0.5863 0.5863 4.1453 4.1453 5.7716 5.7716 7.6361 7.6361 8.2571 8.2571 k = 0.4167 0.2406 0.3546 ( 2452 PWs) bands (ev): -7.6625 -7.6625 -6.1509 -6.1509 -2.3742 -2.3742 -1.7431 -1.7431 0.5684 0.5684 4.1368 4.1368 5.7194 5.7194 7.6306 7.6306 8.2683 8.2683 k = 0.4271 0.2466 0.3546 ( 2450 PWs) bands (ev): -7.6118 -7.6118 -6.1805 -6.1805 -2.4081 -2.4081 -1.7597 -1.7597 0.5524 0.5524 4.1296 4.1296 5.6728 5.6728 7.6253 7.6253 8.2776 8.2776 k = 0.4375 0.2526 0.3546 ( 2450 PWs) bands (ev): -7.5646 -7.5646 -6.2094 -6.2094 -2.4375 -2.4375 -1.7739 -1.7739 0.5386 0.5386 4.1237 4.1237 5.6321 5.6321 7.6203 7.6203 8.2853 8.2853 k = 0.4479 0.2586 0.3546 ( 2458 PWs) bands (ev): -7.5220 -7.5220 -6.2366 -6.2366 -2.4625 -2.4625 -1.7860 -1.7860 0.5269 0.5269 4.1189 4.1189 5.5974 5.5974 7.6157 7.6157 8.2915 8.2915 k = 0.4583 0.2646 0.3546 ( 2458 PWs) bands (ev): -7.4849 -7.4849 -6.2612 -6.2612 -2.4829 -2.4829 -1.7959 -1.7959 0.5173 0.5173 4.1152 4.1152 5.5688 5.5688 7.6118 7.6118 8.2965 8.2965 k = 0.4688 0.2706 0.3546 ( 2456 PWs) bands (ev): -7.4544 -7.4544 -6.2819 -6.2819 -2.4987 -2.4987 -1.8035 -1.8035 0.5098 0.5098 4.1124 4.1124 5.5464 5.5464 7.6087 7.6087 8.3003 8.3003 k = 0.4792 0.2766 0.3546 ( 2452 PWs) bands (ev): -7.4317 -7.4317 -6.2977 -6.2977 -2.5100 -2.5100 -1.8090 -1.8090 0.5045 0.5045 4.1105 4.1105 5.5303 5.5303 7.6064 7.6064 8.3029 8.3029 k = 0.4896 0.2827 0.3546 ( 2448 PWs) bands (ev): -7.4176 -7.4176 -6.3076 -6.3076 -2.5168 -2.5168 -1.8123 -1.8123 0.5013 0.5013 4.1093 4.1093 5.5206 5.5206 7.6050 7.6050 8.3045 8.3045 k = 0.5000 0.2887 0.3546 ( 2448 PWs) bands (ev): -7.4128 -7.4128 -6.3110 -6.3110 -2.5190 -2.5190 -1.8134 -1.8134 0.5002 0.5002 4.1090 4.1090 5.5174 5.5174 7.6045 7.6045 8.3050 8.3050 k = 0.5000 0.2887 0.3546 ( 2448 PWs) bands (ev): -7.4128 -7.4128 -6.3110 -6.3110 -2.5190 -2.5190 -1.8134 -1.8134 0.5002 0.5002 4.1090 4.1090 5.5174 5.5174 7.6045 7.6045 8.3050 8.3050 k = 0.4940 0.2990 0.3546 ( 2452 PWs) bands (ev): -7.4118 -7.4118 -6.3112 -6.3112 -2.5181 -2.5181 -1.8136 -1.8136 0.4914 0.4914 4.1213 4.1213 5.5160 5.5160 7.6037 7.6037 8.3045 8.3045 k = 0.4881 0.3093 0.3546 ( 2452 PWs) bands (ev): -7.4089 -7.4089 -6.3119 -6.3119 -2.5153 -2.5153 -1.8141 -1.8141 0.4653 0.4653 4.1580 4.1580 5.5121 5.5121 7.6011 7.6011 8.3029 8.3029 k = 0.4821 0.3196 0.3546 ( 2454 PWs) bands (ev): -7.4041 -7.4041 -6.3132 -6.3132 -2.5106 -2.5106 -1.8150 -1.8150 0.4231 0.4231 4.2179 4.2179 5.5054 5.5054 7.5971 7.5971 8.3003 8.3003 k = 0.4762 0.3299 0.3546 ( 2446 PWs) bands (ev): -7.3974 -7.3974 -6.3149 -6.3149 -2.5040 -2.5040 -1.8163 -1.8163 0.3664 0.3664 4.2995 4.2995 5.4963 5.4963 7.5919 7.5919 8.2966 8.2966 k = 0.4702 0.3402 0.3546 ( 2446 PWs) bands (ev): -7.3887 -7.3887 -6.3172 -6.3172 -2.4956 -2.4956 -1.8180 -1.8180 0.2971 0.2971 4.4007 4.4007 5.4846 5.4846 7.5857 7.5857 8.2919 8.2919 k = 0.4643 0.3505 0.3546 ( 2442 PWs) bands (ev): -7.3781 -7.3781 -6.3202 -6.3202 -2.4853 -2.4853 -1.8200 -1.8200 0.2174 0.2174 4.5195 4.5195 5.4705 5.4705 7.5790 7.5790 8.2861 8.2861 k = 0.4583 0.3608 0.3546 ( 2446 PWs) bands (ev): -7.3656 -7.3656 -6.3238 -6.3238 -2.4732 -2.4732 -1.8225 -1.8225 0.1293 0.1293 4.6539 4.6539 5.4541 5.4541 7.5721 7.5721 8.2791 8.2791 k = 0.4524 0.3712 0.3546 ( 2450 PWs) bands (ev): -7.3513 -7.3513 -6.3282 -6.3282 -2.4593 -2.4593 -1.8254 -1.8254 0.0347 0.0347 4.8021 4.8021 5.4356 5.4356 7.5656 7.5656 8.2710 8.2710 k = 0.4464 0.3815 0.3546 ( 2450 PWs) bands (ev): -7.3351 -7.3351 -6.3335 -6.3335 -2.4436 -2.4436 -1.8286 -1.8286 -0.0647 -0.0647 4.9623 4.9623 5.4152 5.4152 7.5598 7.5598 8.2618 8.2618 k = 0.4405 0.3918 0.3546 ( 2454 PWs) bands (ev): -7.3172 -7.3172 -6.3396 -6.3396 -2.4260 -2.4260 -1.8323 -1.8323 -0.1672 -0.1672 5.1330 5.1330 5.3930 5.3930 7.5551 7.5551 8.2514 8.2514 k = 0.4345 0.4021 0.3546 ( 2452 PWs) bands (ev): -7.2974 -7.2974 -6.3467 -6.3467 -2.4067 -2.4067 -1.8363 -1.8363 -0.2717 -0.2717 5.3129 5.3129 5.3696 5.3696 7.5518 7.5518 8.2399 8.2399 k = 0.4286 0.4124 0.3546 ( 2448 PWs) bands (ev): -7.2758 -7.2758 -6.3550 -6.3550 -2.3856 -2.3856 -1.8408 -1.8408 -0.3769 -0.3769 5.3446 5.3446 5.5013 5.5013 7.5502 7.5502 8.2273 8.2273 k = 0.4226 0.4227 0.3546 ( 2444 PWs) bands (ev): -7.2525 -7.2525 -6.3645 -6.3645 -2.3629 -2.3629 -1.8457 -1.8457 -0.4818 -0.4818 5.3190 5.3190 5.6966 5.6966 7.5505 7.5505 8.2136 8.2136 k = 0.4167 0.4330 0.3546 ( 2440 PWs) bands (ev): -7.2275 -7.2275 -6.3754 -6.3754 -2.3385 -2.3385 -1.8510 -1.8510 -0.5856 -0.5856 5.2928 5.2928 5.8984 5.8984 7.5529 7.5529 8.1988 8.1988 k = 0.4107 0.4433 0.3546 ( 2448 PWs) bands (ev): -7.2009 -7.2009 -6.3877 -6.3877 -2.3124 -2.3124 -1.8567 -1.8567 -0.6876 -0.6876 5.2664 5.2664 6.1057 6.1057 7.5575 7.5575 8.1831 8.1831 k = 0.4048 0.4536 0.3546 ( 2448 PWs) bands (ev): -7.1727 -7.1727 -6.4016 -6.4016 -2.2849 -2.2849 -1.8628 -1.8628 -0.7869 -0.7869 5.2402 5.2402 6.3178 6.3178 7.5644 7.5644 8.1668 8.1668 k = 0.3988 0.4639 0.3546 ( 2448 PWs) bands (ev): -7.1429 -7.1429 -6.4173 -6.4173 -2.2559 -2.2559 -1.8693 -1.8693 -0.8831 -0.8831 5.2144 5.2144 6.5340 6.5340 7.5736 7.5736 8.1500 8.1500 k = 0.3929 0.4743 0.3546 ( 2440 PWs) bands (ev): -7.1117 -7.1117 -6.4348 -6.4348 -2.2255 -2.2255 -1.8760 -1.8760 -0.9756 -0.9756 5.1895 5.1895 6.7532 6.7532 7.5850 7.5850 8.1334 8.1334 k = 0.3869 0.4846 0.3546 ( 2448 PWs) bands (ev): -7.0790 -7.0790 -6.4543 -6.4543 -2.1940 -2.1940 -1.8831 -1.8831 -1.0637 -1.0637 5.1657 5.1657 6.9740 6.9740 7.5986 7.5986 8.1180 8.1180 k = 0.3810 0.4949 0.3546 ( 2446 PWs) bands (ev): -7.0450 -7.0450 -6.4759 -6.4759 -2.1616 -2.1616 -1.8904 -1.8904 -1.1470 -1.1470 5.1433 5.1433 7.1941 7.1941 7.6142 7.6142 8.1058 8.1058 k = 0.3750 0.5052 0.3546 ( 2442 PWs) bands (ev): -7.0096 -7.0096 -6.4997 -6.4997 -2.1284 -2.1284 -1.8979 -1.8979 -1.2248 -1.2248 5.1228 5.1228 7.4083 7.4083 7.6318 7.6318 8.1016 8.1016 k = 0.3690 0.5155 0.3546 ( 2442 PWs) bands (ev): -6.9731 -6.9731 -6.5258 -6.5258 -2.0951 -2.0951 -1.9055 -1.9055 -1.2966 -1.2966 5.1043 5.1043 7.6038 7.6038 7.6512 7.6512 8.1180 8.1180 k = 0.3631 0.5258 0.3546 ( 2442 PWs) bands (ev): -6.9354 -6.9354 -6.5542 -6.5542 -2.0621 -2.0621 -1.9132 -1.9132 -1.3613 -1.3613 5.0881 5.0881 7.6720 7.6720 7.7505 7.7505 8.1844 8.1844 k = 0.3571 0.5361 0.3546 ( 2442 PWs) bands (ev): -6.8967 -6.8967 -6.5851 -6.5851 -2.0305 -2.0305 -1.9207 -1.9207 -1.4181 -1.4181 5.0745 5.0745 7.6943 7.6943 7.8208 7.8208 8.3276 8.3276 k = 0.3512 0.5464 0.3546 ( 2438 PWs) bands (ev): -6.8570 -6.8570 -6.6185 -6.6185 -2.0015 -2.0015 -1.9281 -1.9281 -1.4655 -1.4655 5.0636 5.0636 7.7176 7.7176 7.8371 7.8371 8.5233 8.5233 k = 0.3452 0.5567 0.3546 ( 2442 PWs) bands (ev): -6.8165 -6.8165 -6.6543 -6.6543 -1.9769 -1.9769 -1.9352 -1.9352 -1.5016 -1.5016 5.0557 5.0557 7.7416 7.7416 7.8299 7.8299 8.7362 8.7362 k = 0.3393 0.5670 0.3546 ( 2438 PWs) bands (ev): -6.7753 -6.7753 -6.6927 -6.6927 -1.9590 -1.9590 -1.9416 -1.9416 -1.5243 -1.5243 5.0508 5.0508 7.7659 7.7659 7.8125 7.8125 8.9329 8.9329 k = 0.3333 0.5774 0.3546 ( 2442 PWs) bands (ev): -6.7344 -6.7344 -6.7326 -6.7326 -1.9514 -1.9514 -1.9452 -1.9452 -1.5321 -1.5321 5.0492 5.0492 7.7900 7.7900 7.7903 7.7903 9.0245 9.0245 k = 0.3333 0.5774 0.3546 ( 2442 PWs) bands (ev): -6.7344 -6.7344 -6.7326 -6.7326 -1.9514 -1.9514 -1.9452 -1.9452 -1.5321 -1.5321 5.0492 5.0492 7.7900 7.7900 7.7903 7.7903 9.0245 9.0245 k = 0.3273 0.5669 0.3546 ( 2434 PWs) bands (ev): -6.7776 -6.7776 -6.6905 -6.6905 -1.9549 -1.9549 -1.9455 -1.9455 -1.5243 -1.5243 5.0509 5.0509 7.7646 7.7646 7.8141 7.8141 8.9629 8.9629 k = 0.3212 0.5564 0.3546 ( 2434 PWs) bands (ev): -6.8241 -6.8241 -6.6471 -6.6471 -1.9596 -1.9596 -1.9508 -1.9508 -1.5024 -1.5024 5.0561 5.0561 7.7373 7.7373 7.8366 7.8366 8.8518 8.8518 k = 0.3152 0.5459 0.3546 ( 2438 PWs) bands (ev): -6.8730 -6.8730 -6.6035 -6.6035 -1.9648 -1.9648 -1.9589 -1.9589 -1.4691 -1.4691 5.0649 5.0649 7.7090 7.7090 7.8567 7.8567 8.7308 8.7308 k = 0.3091 0.5354 0.3546 ( 2438 PWs) bands (ev): -6.9242 -6.9242 -6.5598 -6.5598 -1.9744 -1.9744 -1.9631 -1.9631 -1.4273 -1.4273 5.0773 5.0773 7.6801 7.6801 7.8733 7.8733 8.6088 8.6088 k = 0.3030 0.5249 0.3546 ( 2442 PWs) bands (ev): -6.9774 -6.9774 -6.5163 -6.5163 -1.9855 -1.9855 -1.9640 -1.9640 -1.3789 -1.3789 5.0932 5.0932 7.6505 7.6505 7.8849 7.8849 8.4885 8.4885 k = 0.2970 0.5144 0.3546 ( 2442 PWs) bands (ev): -7.0326 -7.0326 -6.4731 -6.4731 -1.9956 -1.9956 -1.9629 -1.9629 -1.3255 -1.3255 5.1126 5.1126 7.6204 7.6204 7.8897 7.8897 8.3714 8.3714 k = 0.2909 0.5039 0.3546 ( 2444 PWs) bands (ev): -7.0897 -7.0897 -6.4303 -6.4303 -2.0037 -2.0037 -1.9595 -1.9595 -1.2681 -1.2681 5.1354 5.1354 7.5894 7.5894 7.8859 7.8859 8.2585 8.2585 k = 0.2848 0.4934 0.3546 ( 2444 PWs) bands (ev): -7.1483 -7.1483 -6.3882 -6.3882 -2.0092 -2.0092 -1.9539 -1.9539 -1.2074 -1.2074 5.1615 5.1615 7.5570 7.5570 7.8719 7.8719 8.1510 8.1510 k = 0.2788 0.4829 0.3546 ( 2444 PWs) bands (ev): -7.2083 -7.2083 -6.3469 -6.3469 -2.0120 -2.0120 -1.9456 -1.9456 -1.1438 -1.1438 5.1908 5.1908 7.5221 7.5221 7.8466 7.8466 8.0502 8.0502 k = 0.2727 0.4724 0.3546 ( 2448 PWs) bands (ev): -7.2697 -7.2697 -6.3067 -6.3067 -2.0120 -2.0120 -1.9345 -1.9345 -1.0776 -1.0776 5.2230 5.2230 7.4833 7.4833 7.8105 7.8105 7.9580 7.9580 k = 0.2667 0.4619 0.3546 ( 2452 PWs) bands (ev): -7.3321 -7.3321 -6.2676 -6.2676 -2.0092 -2.0092 -1.9203 -1.9203 -1.0091 -1.0091 5.2579 5.2579 7.4386 7.4386 7.7648 7.7648 7.8766 7.8766 k = 0.2606 0.4514 0.3546 ( 2452 PWs) bands (ev): -7.3953 -7.3953 -6.2299 -6.2299 -2.0039 -2.0039 -1.9027 -1.9027 -0.9384 -0.9384 5.2952 5.2952 7.3862 7.3862 7.7120 7.7120 7.8083 7.8083 k = 0.2545 0.4409 0.3546 ( 2452 PWs) bands (ev): -7.4593 -7.4593 -6.1937 -6.1937 -1.9960 -1.9960 -1.8815 -1.8815 -0.8658 -0.8658 5.3345 5.3345 7.3250 7.3250 7.6546 7.6546 7.7542 7.7542 k = 0.2485 0.4304 0.3546 ( 2452 PWs) bands (ev): -7.5237 -7.5237 -6.1592 -6.1592 -1.9859 -1.9859 -1.8564 -1.8564 -0.7913 -0.7913 5.3753 5.3753 7.2558 7.2558 7.5948 7.5948 7.7139 7.7139 k = 0.2424 0.4199 0.3546 ( 2456 PWs) bands (ev): -7.5884 -7.5884 -6.1265 -6.1265 -1.9737 -1.9737 -1.8273 -1.8273 -0.7150 -0.7150 5.4172 5.4172 7.1804 7.1804 7.5350 7.5350 7.6857 7.6857 k = 0.2364 0.4094 0.3546 ( 2448 PWs) bands (ev): -7.6533 -7.6533 -6.0958 -6.0958 -1.9596 -1.9596 -1.7939 -1.7939 -0.6370 -0.6370 5.4594 5.4594 7.1012 7.1012 7.4768 7.4768 7.6677 7.6677 k = 0.2303 0.3989 0.3546 ( 2440 PWs) bands (ev): -7.7181 -7.7181 -6.0672 -6.0672 -1.9439 -1.9439 -1.7560 -1.7560 -0.5574 -0.5574 5.5012 5.5012 7.0201 7.0201 7.4220 7.4220 7.6579 7.6579 k = 0.2242 0.3884 0.3546 ( 2440 PWs) bands (ev): -7.7828 -7.7828 -6.0407 -6.0407 -1.9267 -1.9267 -1.7136 -1.7136 -0.4764 -0.4764 5.5416 5.5416 6.9386 6.9386 7.3721 7.3721 7.6551 7.6551 k = 0.2182 0.3779 0.3546 ( 2436 PWs) bands (ev): -7.8471 -7.8471 -6.0165 -6.0165 -1.9082 -1.9082 -1.6663 -1.6663 -0.3939 -0.3939 5.5797 5.5797 6.8577 6.8577 7.3284 7.3284 7.6585 7.6585 k = 0.2121 0.3674 0.3546 ( 2440 PWs) bands (ev): -7.9109 -7.9109 -5.9945 -5.9945 -1.8887 -1.8887 -1.6142 -1.6142 -0.3102 -0.3102 5.6142 5.6142 6.7782 6.7782 7.2925 7.2925 7.6676 7.6676 k = 0.2061 0.3569 0.3546 ( 2440 PWs) bands (ev): -7.9741 -7.9741 -5.9748 -5.9748 -1.8684 -1.8684 -1.5572 -1.5572 -0.2252 -0.2252 5.6440 5.6440 6.7005 6.7005 7.2657 7.2657 7.6819 7.6819 k = 0.2000 0.3464 0.3546 ( 2440 PWs) bands (ev): -8.0366 -8.0366 -5.9575 -5.9575 -1.8474 -1.8474 -1.4952 -1.4952 -0.1391 -0.1391 5.6679 5.6679 6.6250 6.6250 7.2492 7.2492 7.7014 7.7014 k = 0.1939 0.3359 0.3546 ( 2434 PWs) bands (ev): -8.0982 -8.0982 -5.9423 -5.9423 -1.8259 -1.8259 -1.4282 -1.4282 -0.0520 -0.0520 5.6850 5.6850 6.5520 6.5520 7.2439 7.2439 7.7258 7.7258 k = 0.1879 0.3254 0.3546 ( 2438 PWs) bands (ev): -8.1587 -8.1587 -5.9293 -5.9293 -1.8041 -1.8041 -1.3561 -1.3561 0.0359 0.0359 5.6943 5.6943 6.4817 6.4817 7.2505 7.2505 7.7550 7.7550 k = 0.1818 0.3149 0.3546 ( 2438 PWs) bands (ev): -8.2182 -8.2182 -5.9185 -5.9185 -1.7821 -1.7821 -1.2791 -1.2791 0.1245 0.1245 5.6957 5.6957 6.4142 6.4142 7.2692 7.2692 7.7891 7.7891 k = 0.1758 0.3044 0.3546 ( 2444 PWs) bands (ev): -8.2765 -8.2765 -5.9098 -5.9098 -1.7601 -1.7601 -1.1972 -1.1972 0.2137 0.2137 5.6892 5.6892 6.3497 6.3497 7.2994 7.2994 7.8281 7.8281 k = 0.1697 0.2939 0.3546 ( 2436 PWs) bands (ev): -8.3335 -8.3335 -5.9029 -5.9029 -1.7382 -1.7382 -1.1105 -1.1105 0.3034 0.3034 5.6752 5.6752 6.2883 6.2883 7.3403 7.3403 7.8718 7.8718 k = 0.1636 0.2834 0.3546 ( 2436 PWs) bands (ev): -8.3891 -8.3891 -5.8979 -5.8979 -1.7166 -1.7166 -1.0190 -1.0190 0.3932 0.3932 5.6544 5.6544 6.2300 6.2300 7.3904 7.3904 7.9203 7.9203 k = 0.1576 0.2729 0.3546 ( 2432 PWs) bands (ev): -8.4432 -8.4432 -5.8945 -5.8945 -1.6953 -1.6953 -0.9230 -0.9230 0.4831 0.4831 5.6278 5.6278 6.1751 6.1751 7.4475 7.4475 7.9736 7.9736 k = 0.1515 0.2624 0.3546 ( 2430 PWs) bands (ev): -8.4959 -8.4959 -5.8928 -5.8928 -1.6744 -1.6744 -0.8225 -0.8225 0.5729 0.5729 5.5962 5.5962 6.1235 6.1235 7.5088 7.5088 8.0316 8.0316 k = 0.1455 0.2519 0.3546 ( 2434 PWs) bands (ev): -8.5469 -8.5469 -5.8924 -5.8924 -1.6541 -1.6541 -0.7177 -0.7177 0.6623 0.6623 5.5605 5.5605 6.0753 6.0753 7.5698 7.5698 8.0943 8.0943 k = 0.1394 0.2414 0.3546 ( 2434 PWs) bands (ev): -8.5962 -8.5962 -5.8933 -5.8933 -1.6343 -1.6343 -0.6088 -0.6088 0.7511 0.7511 5.5214 5.5214 6.0306 6.0306 7.6232 7.6232 8.1608 8.1608 k = 0.1333 0.2309 0.3546 ( 2432 PWs) bands (ev): -8.6438 -8.6438 -5.8953 -5.8953 -1.6153 -1.6153 -0.4959 -0.4959 0.8390 0.8390 5.4795 5.4795 5.9894 5.9894 7.6552 7.6552 8.1018 8.1018 k = 0.1273 0.2204 0.3546 ( 2426 PWs) bands (ev): -8.6897 -8.6897 -5.8983 -5.8983 -1.5969 -1.5969 -0.3794 -0.3794 0.9258 0.9258 5.4353 5.4353 5.9518 5.9518 7.6463 7.6463 8.0621 8.0621 k = 0.1212 0.2099 0.3546 ( 2438 PWs) bands (ev): -8.7337 -8.7337 -5.9022 -5.9022 -1.5793 -1.5793 -0.2593 -0.2593 1.0113 1.0113 5.3889 5.3889 5.9178 5.9178 7.5869 7.5869 8.0513 8.0513 k = 0.1152 0.1994 0.3546 ( 2442 PWs) bands (ev): -8.7758 -8.7758 -5.9067 -5.9067 -1.5625 -1.5625 -0.1359 -0.1359 1.0950 1.0950 5.3408 5.3408 5.8875 5.8875 7.4896 7.4896 8.0519 8.0519 k = 0.1091 0.1890 0.3546 ( 2442 PWs) bands (ev): -8.8160 -8.8160 -5.9118 -5.9118 -1.5466 -1.5466 -0.0095 -0.0095 1.1768 1.1768 5.2907 5.2907 5.8607 5.8607 7.3706 7.3706 8.0473 8.0473 k = 0.1030 0.1785 0.3546 ( 2438 PWs) bands (ev): -8.8542 -8.8542 -5.9173 -5.9173 -1.5315 -1.5315 0.1197 0.1197 1.2564 1.2564 5.2387 5.2387 5.8375 5.8375 7.2398 7.2398 8.0333 8.0333 k = 0.0970 0.1680 0.3546 ( 2444 PWs) bands (ev): -8.8904 -8.8904 -5.9232 -5.9232 -1.5173 -1.5173 0.2513 0.2513 1.3333 1.3333 5.1845 5.1845 5.8178 5.8178 7.1028 7.1028 8.0119 8.0119 k = 0.0909 0.1575 0.3546 ( 2444 PWs) bands (ev): -8.9246 -8.9246 -5.9293 -5.9293 -1.5040 -1.5040 0.3849 0.3849 1.4074 1.4074 5.1278 5.1278 5.8015 5.8015 6.9635 6.9635 7.9863 7.9863 k = 0.0848 0.1470 0.3546 ( 2444 PWs) bands (ev): -8.9567 -8.9567 -5.9354 -5.9354 -1.4915 -1.4915 0.5203 0.5203 1.4783 1.4783 5.0680 5.0680 5.7886 5.7886 6.8247 6.8247 7.9587 7.9587 k = 0.0788 0.1365 0.3546 ( 2440 PWs) bands (ev): -8.9867 -8.9867 -5.9416 -5.9416 -1.4800 -1.4800 0.6568 0.6568 1.5457 1.5457 5.0047 5.0047 5.7787 5.7787 6.6888 6.6888 7.9307 7.9307 k = 0.0727 0.1260 0.3546 ( 2436 PWs) bands (ev): -9.0146 -9.0146 -5.9476 -5.9476 -1.4693 -1.4693 0.7941 0.7941 1.6093 1.6093 4.9373 4.9373 5.7718 5.7718 6.5580 6.5580 7.9032 7.9032 k = 0.0667 0.1155 0.3546 ( 2436 PWs) bands (ev): -9.0404 -9.0404 -5.9535 -5.9535 -1.4595 -1.4595 0.9314 0.9314 1.6689 1.6689 4.8653 4.8653 5.7675 5.7675 6.4344 6.4344 7.8770 7.8770 k = 0.0606 0.1050 0.3546 ( 2432 PWs) bands (ev): -9.0639 -9.0639 -5.9591 -5.9591 -1.4507 -1.4507 1.0679 1.0679 1.7241 1.7241 4.7885 4.7885 5.7655 5.7655 6.3197 6.3197 7.8524 7.8524 k = 0.0545 0.0945 0.3546 ( 2428 PWs) bands (ev): -9.0853 -9.0853 -5.9644 -5.9644 -1.4427 -1.4427 1.2027 1.2027 1.7748 1.7748 4.7070 4.7070 5.7656 5.7656 6.2154 6.2154 7.8296 7.8296 k = 0.0485 0.0840 0.3546 ( 2428 PWs) bands (ev): -9.1045 -9.1045 -5.9693 -5.9693 -1.4356 -1.4356 1.3345 1.3345 1.8207 1.8207 4.6214 4.6214 5.7673 5.7673 6.1224 6.1224 7.8089 7.8089 k = 0.0424 0.0735 0.3546 ( 2424 PWs) bands (ev): -9.1214 -9.1214 -5.9737 -5.9737 -1.4293 -1.4293 1.4617 1.4617 1.8617 1.8617 4.5331 4.5331 5.7701 5.7701 6.0414 6.0414 7.7905 7.7905 k = 0.0364 0.0630 0.3546 ( 2420 PWs) bands (ev): -9.1361 -9.1361 -5.9777 -5.9777 -1.4239 -1.4239 1.5824 1.5824 1.8976 1.8976 4.4442 4.4442 5.7737 5.7737 5.9726 5.9726 7.7743 7.7743 k = 0.0303 0.0525 0.3546 ( 2416 PWs) bands (ev): -9.1486 -9.1486 -5.9811 -5.9811 -1.4193 -1.4193 1.6940 1.6940 1.9284 1.9284 4.3578 4.3578 5.7775 5.7775 5.9157 5.9157 7.7606 7.7606 k = 0.0242 0.0420 0.3546 ( 2416 PWs) bands (ev): -9.1588 -9.1588 -5.9839 -5.9839 -1.4156 -1.4156 1.7933 1.7933 1.9540 1.9540 4.2774 4.2774 5.7810 5.7810 5.8705 5.8705 7.7492 7.7492 k = 0.0182 0.0315 0.3546 ( 2422 PWs) bands (ev): -9.1668 -9.1668 -5.9862 -5.9862 -1.4128 -1.4128 1.8762 1.8762 1.9747 1.9747 4.2076 4.2076 5.7836 5.7836 5.8367 5.8367 7.7404 7.7404 k = 0.0121 0.0210 0.3546 ( 2422 PWs) bands (ev): -9.1725 -9.1725 -5.9878 -5.9878 -1.4107 -1.4107 1.9377 1.9377 1.9915 1.9915 4.1530 4.1530 5.7841 5.7841 5.8146 5.8146 7.7341 7.7341 k = 0.0061 0.0105 0.3546 ( 2422 PWs) bands (ev): -9.1759 -9.1759 -5.9888 -5.9888 -1.4095 -1.4095 1.9719 1.9719 2.0062 2.0062 4.1181 4.1181 5.7819 5.7819 5.8041 5.8041 7.7303 7.7303 k = 0.0000 0.0000 0.3546 ( 2422 PWs) bands (ev): -9.1770 -9.1770 -5.9891 -5.9891 -1.4091 -1.4091 1.9811 1.9811 2.0137 2.0137 4.1061 4.1061 5.7801 5.7801 5.8018 5.8018 7.7290 7.7290 k = 0.5000 0.2887 0.3546 ( 2448 PWs) bands (ev): -7.4128 -7.4128 -6.3110 -6.3110 -2.5190 -2.5190 -1.8134 -1.8134 0.5002 0.5002 4.1090 4.1090 5.5174 5.5174 7.6045 7.6045 8.3050 8.3050 k = 0.5000 0.2887 0.3428 ( 2448 PWs) bands (ev): -7.4131 -7.4131 -6.3109 -6.3109 -2.5185 -2.5185 -1.8130 -1.8130 0.5001 0.5001 4.1087 4.1087 5.5174 5.5174 7.6057 7.6057 8.2985 8.2985 k = 0.5000 0.2887 0.3310 ( 2448 PWs) bands (ev): -7.4138 -7.4138 -6.3106 -6.3106 -2.5170 -2.5170 -1.8117 -1.8117 0.4998 0.4998 4.1077 4.1077 5.5173 5.5173 7.6093 7.6093 8.2794 8.2794 k = 0.5000 0.2887 0.3192 ( 2446 PWs) bands (ev): -7.4150 -7.4150 -6.3102 -6.3102 -2.5146 -2.5146 -1.8096 -1.8096 0.4993 0.4993 4.1062 4.1062 5.5171 5.5171 7.6153 7.6153 8.2480 8.2480 k = 0.5000 0.2887 0.3073 ( 2442 PWs) bands (ev): -7.4166 -7.4166 -6.3097 -6.3097 -2.5112 -2.5112 -1.8068 -1.8068 0.4987 0.4987 4.1042 4.1042 5.5169 5.5169 7.6237 7.6237 8.2052 8.2052 k = 0.5000 0.2887 0.2955 ( 2452 PWs) bands (ev): -7.4187 -7.4187 -6.3090 -6.3090 -2.5069 -2.5069 -1.8033 -1.8033 0.4979 0.4979 4.1016 4.1016 5.5164 5.5164 7.6343 7.6343 8.1521 8.1521 k = 0.5000 0.2887 0.2837 ( 2458 PWs) bands (ev): -7.4212 -7.4212 -6.3082 -6.3082 -2.5016 -2.5016 -1.7990 -1.7990 0.4969 0.4969 4.0987 4.0987 5.5157 5.5157 7.6472 7.6472 8.0900 8.0900 k = 0.5000 0.2887 0.2719 ( 2454 PWs) bands (ev): -7.4240 -7.4240 -6.3073 -6.3073 -2.4955 -2.4955 -1.7941 -1.7941 0.4958 0.4958 4.0955 4.0955 5.5147 5.5147 7.6621 7.6621 8.0201 8.0201 k = 0.5000 0.2887 0.2601 ( 2446 PWs) bands (ev): -7.4272 -7.4272 -6.3063 -6.3063 -2.4885 -2.4885 -1.7887 -1.7887 0.4945 0.4945 4.0921 4.0921 5.5134 5.5134 7.6791 7.6791 7.9437 7.9437 k = 0.5000 0.2887 0.2482 ( 2446 PWs) bands (ev): -7.4307 -7.4307 -6.3052 -6.3052 -2.4808 -2.4808 -1.7828 -1.7828 0.4931 0.4931 4.0885 4.0885 5.5116 5.5116 7.6979 7.6979 7.8623 7.8623 k = 0.5000 0.2887 0.2364 ( 2442 PWs) bands (ev): -7.4344 -7.4344 -6.3040 -6.3040 -2.4723 -2.4723 -1.7766 -1.7766 0.4916 0.4916 4.0850 4.0850 5.5093 5.5093 7.7185 7.7185 7.7769 7.7769 k = 0.5000 0.2887 0.2246 ( 2446 PWs) bands (ev): -7.4384 -7.4384 -6.3028 -6.3028 -2.4632 -2.4632 -1.7701 -1.7701 0.4900 0.4900 4.0816 4.0816 5.5066 5.5066 7.6887 7.6887 7.7408 7.7408 k = 0.5000 0.2887 0.2128 ( 2450 PWs) bands (ev): -7.4425 -7.4425 -6.3016 -6.3016 -2.4535 -2.4535 -1.7634 -1.7634 0.4883 0.4883 4.0784 4.0784 5.5034 5.5034 7.5991 7.5991 7.7643 7.7643 k = 0.5000 0.2887 0.2010 ( 2454 PWs) bands (ev): -7.4468 -7.4468 -6.3004 -6.3004 -2.4433 -2.4433 -1.7565 -1.7565 0.4866 0.4866 4.0755 4.0755 5.4997 5.4997 7.5087 7.5087 7.7890 7.7890 k = 0.5000 0.2887 0.1891 ( 2454 PWs) bands (ev): -7.4511 -7.4511 -6.2992 -6.2992 -2.4327 -2.4327 -1.7497 -1.7497 0.4848 0.4848 4.0729 4.0729 5.4956 5.4956 7.4185 7.4185 7.8147 7.8147 k = 0.5000 0.2887 0.1773 ( 2452 PWs) bands (ev): -7.4554 -7.4554 -6.2980 -6.2980 -2.4218 -2.4218 -1.7429 -1.7429 0.4830 0.4830 4.0707 4.0707 5.4912 5.4912 7.3294 7.3294 7.8411 7.8411 k = 0.5000 0.2887 0.1655 ( 2446 PWs) bands (ev): -7.4597 -7.4597 -6.2968 -6.2968 -2.4107 -2.4107 -1.7363 -1.7363 0.4812 0.4812 4.0690 4.0690 5.4865 5.4865 7.2421 7.2421 7.8679 7.8679 k = 0.5000 0.2887 0.1537 ( 2440 PWs) bands (ev): -7.4639 -7.4639 -6.2956 -6.2956 -2.3996 -2.3996 -1.7299 -1.7299 0.4795 0.4795 4.0678 4.0678 5.4816 5.4816 7.1572 7.1572 7.8950 7.8950 k = 0.5000 0.2887 0.1419 ( 2440 PWs) bands (ev): -7.4680 -7.4680 -6.2946 -6.2946 -2.3885 -2.3885 -1.7239 -1.7239 0.4778 0.4778 4.0671 4.0671 5.4767 5.4767 7.0755 7.0755 7.9219 7.9219 k = 0.5000 0.2887 0.1300 ( 2428 PWs) bands (ev): -7.4719 -7.4719 -6.2935 -6.2935 -2.3775 -2.3775 -1.7182 -1.7182 0.4761 0.4761 4.0669 4.0669 5.4719 5.4719 6.9975 6.9975 7.9484 7.9484 k = 0.5000 0.2887 0.1182 ( 2430 PWs) bands (ev): -7.4757 -7.4757 -6.2926 -6.2926 -2.3669 -2.3669 -1.7129 -1.7129 0.4745 0.4745 4.0670 4.0670 5.4672 5.4672 6.9238 6.9238 7.9741 7.9741 k = 0.5000 0.2887 0.1064 ( 2430 PWs) bands (ev): -7.4792 -7.4792 -6.2917 -6.2917 -2.3568 -2.3568 -1.7081 -1.7081 0.4731 0.4731 4.0676 4.0676 5.4628 5.4628 6.8550 6.8550 7.9987 7.9987 k = 0.5000 0.2887 0.0946 ( 2434 PWs) bands (ev): -7.4824 -7.4824 -6.2910 -6.2910 -2.3473 -2.3473 -1.7037 -1.7037 0.4717 0.4717 4.0685 4.0685 5.4589 5.4589 6.7916 6.7916 8.0220 8.0220 k = 0.5000 0.2887 0.0827 ( 2434 PWs) bands (ev): -7.4853 -7.4853 -6.2903 -6.2903 -2.3385 -2.3385 -1.6999 -1.6999 0.4704 0.4704 4.0696 4.0696 5.4553 5.4553 6.7341 6.7341 8.0434 8.0434 k = 0.5000 0.2887 0.0709 ( 2428 PWs) bands (ev): -7.4879 -7.4879 -6.2897 -6.2897 -2.3305 -2.3305 -1.6965 -1.6965 0.4693 0.4693 4.0708 4.0708 5.4523 5.4523 6.6830 6.6830 8.0628 8.0628 k = 0.5000 0.2887 0.0591 ( 2428 PWs) bands (ev): -7.4901 -7.4901 -6.2891 -6.2891 -2.3236 -2.3236 -1.6937 -1.6937 0.4684 0.4684 4.0720 4.0720 5.4498 5.4498 6.6389 6.6389 8.0797 8.0797 k = 0.5000 0.2887 0.0473 ( 2422 PWs) bands (ev): -7.4920 -7.4920 -6.2887 -6.2887 -2.3177 -2.3177 -1.6914 -1.6914 0.4676 0.4676 4.0732 4.0732 5.4478 5.4478 6.6021 6.6021 8.0941 8.0941 k = 0.5000 0.2887 0.0355 ( 2428 PWs) bands (ev): -7.4935 -7.4935 -6.2884 -6.2884 -2.3131 -2.3131 -1.6896 -1.6896 0.4669 0.4669 4.0743 4.0743 5.4463 5.4463 6.5730 6.5730 8.1054 8.1054 k = 0.5000 0.2887 0.0236 ( 2432 PWs) bands (ev): -7.4945 -7.4945 -6.2882 -6.2882 -2.3097 -2.3097 -1.6884 -1.6884 0.4665 0.4665 4.0751 4.0751 5.4453 5.4453 6.5519 6.5519 8.1137 8.1137 k = 0.5000 0.2887 0.0118 ( 2432 PWs) bands (ev): -7.4952 -7.4952 -6.2880 -6.2880 -2.3076 -2.3076 -1.6876 -1.6876 0.4662 0.4662 4.0756 4.0756 5.4447 5.4447 6.5392 6.5392 8.1188 8.1188 k = 0.5000 0.2887-0.0000 ( 2426 PWs) bands (ev): -7.4954 -7.4954 -6.2880 -6.2880 -2.3070 -2.3070 -1.6874 -1.6874 0.4661 0.4661 4.0757 4.0757 5.4445 5.4445 6.5350 6.5350 8.1205 8.1205 k = 0.3333 0.5774-0.0000 ( 2430 PWs) bands (ev): -6.7788 -6.7788 -6.7770 -6.7770 -1.7349 -1.7349 -1.7291 -1.7291 -1.5907 -1.5907 6.0200 6.0200 6.5627 6.5627 6.5635 6.5635 8.4027 8.4027 k = 0.3333 0.5774 0.0118 ( 2424 PWs) bands (ev): -6.7787 -6.7787 -6.7768 -6.7768 -1.7355 -1.7355 -1.7297 -1.7297 -1.5906 -1.5906 6.0159 6.0159 6.5654 6.5654 6.5661 6.5661 8.4069 8.4069 k = 0.3333 0.5774 0.0236 ( 2427 PWs) bands (ev): -6.7783 -6.7783 -6.7765 -6.7765 -1.7373 -1.7373 -1.7315 -1.7315 -1.5901 -1.5901 6.0038 6.0038 6.5733 6.5733 6.5741 6.5741 8.4191 8.4191 k = 0.3333 0.5774 0.0355 ( 2439 PWs) bands (ev): -6.7778 -6.7778 -6.7759 -6.7759 -1.7404 -1.7404 -1.7346 -1.7346 -1.5894 -1.5894 5.9840 5.9840 6.5864 6.5864 6.5872 6.5872 8.4389 8.4389 k = 0.3333 0.5774 0.0473 ( 2439 PWs) bands (ev): -6.7770 -6.7770 -6.7751 -6.7751 -1.7446 -1.7446 -1.7387 -1.7387 -1.5883 -1.5883 5.9572 5.9572 6.6047 6.6047 6.6055 6.6055 8.4652 8.4652 k = 0.3333 0.5774 0.0591 ( 2439 PWs) bands (ev): -6.7759 -6.7759 -6.7741 -6.7741 -1.7499 -1.7499 -1.7440 -1.7440 -1.5870 -1.5870 5.9242 5.9242 6.6281 6.6281 6.6289 6.6289 8.4970 8.4970 k = 0.3333 0.5774 0.0709 ( 2439 PWs) bands (ev): -6.7747 -6.7747 -6.7728 -6.7728 -1.7563 -1.7563 -1.7503 -1.7503 -1.5854 -1.5854 5.8860 5.8860 6.6563 6.6563 6.6571 6.6571 8.5329 8.5329 k = 0.3333 0.5774 0.0827 ( 2439 PWs) bands (ev): -6.7733 -6.7733 -6.7714 -6.7714 -1.7636 -1.7636 -1.7576 -1.7576 -1.5835 -1.5835 5.8435 5.8435 6.6894 6.6894 6.6901 6.6901 8.5716 8.5716 k = 0.3333 0.5774 0.0946 ( 2439 PWs) bands (ev): -6.7716 -6.7716 -6.7698 -6.7698 -1.7718 -1.7718 -1.7658 -1.7658 -1.5814 -1.5814 5.7977 5.7977 6.7269 6.7269 6.7277 6.7277 8.6117 8.6117 k = 0.3333 0.5774 0.1064 ( 2442 PWs) bands (ev): -6.7699 -6.7699 -6.7680 -6.7680 -1.7808 -1.7808 -1.7748 -1.7748 -1.5790 -1.5790 5.7494 5.7494 6.7688 6.7688 6.7696 6.7696 8.6520 8.6520 k = 0.3333 0.5774 0.1182 ( 2451 PWs) bands (ev): -6.7680 -6.7680 -6.7661 -6.7661 -1.7905 -1.7905 -1.7845 -1.7845 -1.5765 -1.5765 5.6994 5.6994 6.8147 6.8147 6.8155 6.8155 8.6915 8.6915 k = 0.3333 0.5774 0.1300 ( 2451 PWs) bands (ev): -6.7659 -6.7659 -6.7640 -6.7640 -1.8007 -1.8007 -1.7947 -1.7947 -1.5738 -1.5738 5.6485 5.6485 6.8644 6.8644 6.8652 6.8652 8.7295 8.7295 k = 0.3333 0.5774 0.1419 ( 2451 PWs) bands (ev): -6.7637 -6.7637 -6.7619 -6.7619 -1.8114 -1.8114 -1.8054 -1.8054 -1.5710 -1.5710 5.5973 5.5973 6.9175 6.9175 6.9183 6.9183 8.7653 8.7653 k = 0.3333 0.5774 0.1537 ( 2448 PWs) bands (ev): -6.7615 -6.7615 -6.7597 -6.7597 -1.8225 -1.8225 -1.8164 -1.8164 -1.5680 -1.5680 5.5465 5.5465 6.9737 6.9737 6.9744 6.9744 8.7985 8.7985 k = 0.3333 0.5774 0.1655 ( 2442 PWs) bands (ev): -6.7592 -6.7592 -6.7574 -6.7574 -1.8337 -1.8337 -1.8276 -1.8276 -1.5650 -1.5650 5.4965 5.4965 7.0324 7.0324 7.0332 7.0332 8.8291 8.8291 k = 0.3333 0.5774 0.1773 ( 2442 PWs) bands (ev): -6.7569 -6.7569 -6.7550 -6.7550 -1.8450 -1.8450 -1.8389 -1.8389 -1.5619 -1.5619 5.4477 5.4477 7.0934 7.0934 7.0942 7.0942 8.8568 8.8568 k = 0.3333 0.5774 0.1891 ( 2445 PWs) bands (ev): -6.7546 -6.7546 -6.7527 -6.7527 -1.8563 -1.8563 -1.8502 -1.8502 -1.5589 -1.5589 5.4007 5.4007 7.1560 7.1560 7.1567 7.1567 8.8818 8.8819 k = 0.3333 0.5774 0.2010 ( 2457 PWs) bands (ev): -6.7523 -6.7523 -6.7504 -6.7504 -1.8674 -1.8674 -1.8613 -1.8613 -1.5558 -1.5558 5.3556 5.3556 7.2196 7.2196 7.2204 7.2204 8.9043 8.9043 k = 0.3333 0.5774 0.2128 ( 2457 PWs) bands (ev): -6.7500 -6.7500 -6.7482 -6.7482 -1.8783 -1.8783 -1.8722 -1.8722 -1.5528 -1.5528 5.3129 5.3129 7.2838 7.2838 7.2845 7.2845 8.9242 8.9242 k = 0.3333 0.5774 0.2246 ( 2463 PWs) bands (ev): -6.7479 -6.7479 -6.7460 -6.7460 -1.8887 -1.8887 -1.8826 -1.8826 -1.5499 -1.5499 5.2727 5.2727 7.3476 7.3476 7.3484 7.3484 8.9419 8.9419 k = 0.3333 0.5774 0.2364 ( 2469 PWs) bands (ev): -6.7458 -6.7458 -6.7439 -6.7439 -1.8987 -1.8987 -1.8925 -1.8925 -1.5471 -1.5471 5.2354 5.2354 7.4106 7.4106 7.4113 7.4113 8.9575 8.9575 k = 0.3333 0.5774 0.2482 ( 2469 PWs) bands (ev): -6.7438 -6.7438 -6.7420 -6.7420 -1.9080 -1.9080 -1.9019 -1.9019 -1.5445 -1.5445 5.2011 5.2011 7.4717 7.4717 7.4724 7.4724 8.9711 8.9711 k = 0.3333 0.5774 0.2601 ( 2460 PWs) bands (ev): -6.7420 -6.7420 -6.7401 -6.7401 -1.9166 -1.9166 -1.9105 -1.9105 -1.5421 -1.5421 5.1699 5.1699 7.5302 7.5302 7.5308 7.5308 8.9829 8.9829 k = 0.3333 0.5774 0.2719 ( 2460 PWs) bands (ev): -6.7403 -6.7403 -6.7385 -6.7385 -1.9244 -1.9244 -1.9183 -1.9183 -1.5399 -1.5399 5.1421 5.1421 7.5850 7.5850 7.5856 7.5856 8.9931 8.9931 k = 0.3333 0.5774 0.2837 ( 2448 PWs) bands (ev): -6.7388 -6.7388 -6.7369 -6.7369 -1.9313 -1.9313 -1.9252 -1.9252 -1.5379 -1.5379 5.1178 5.1178 7.6353 7.6353 7.6358 7.6358 9.0017 9.0017 k = 0.3333 0.5774 0.2955 ( 2442 PWs) bands (ev): -6.7375 -6.7375 -6.7356 -6.7356 -1.9373 -1.9373 -1.9312 -1.9312 -1.5361 -1.5361 5.0970 5.0970 7.6800 7.6800 7.6805 7.6805 9.0088 9.0088 k = 0.3333 0.5774 0.3073 ( 2436 PWs) bands (ev): -6.7364 -6.7364 -6.7346 -6.7346 -1.9423 -1.9423 -1.9362 -1.9362 -1.5347 -1.5347 5.0799 5.0799 7.7182 7.7182 7.7186 7.7186 9.0146 9.0146 k = 0.3333 0.5774 0.3192 ( 2436 PWs) bands (ev): -6.7355 -6.7355 -6.7337 -6.7337 -1.9462 -1.9462 -1.9401 -1.9401 -1.5336 -1.5336 5.0665 5.0665 7.7489 7.7489 7.7494 7.7494 9.0189 9.0189 k = 0.3333 0.5774 0.3310 ( 2442 PWs) bands (ev): -6.7349 -6.7349 -6.7331 -6.7331 -1.9491 -1.9491 -1.9430 -1.9430 -1.5328 -1.5328 5.0569 5.0569 7.7715 7.7715 7.7719 7.7719 9.0221 9.0221 k = 0.3333 0.5774 0.3428 ( 2436 PWs) bands (ev): -6.7346 -6.7346 -6.7327 -6.7327 -1.9508 -1.9508 -1.9447 -1.9447 -1.5323 -1.5323 5.0511 5.0511 7.7853 7.7853 7.7857 7.7857 9.0239 9.0239 k = 0.3333 0.5774 0.3546 ( 2442 PWs) bands (ev): -6.7344 -6.7344 -6.7326 -6.7326 -1.9514 -1.9514 -1.9452 -1.9452 -1.5321 -1.5321 5.0492 5.0492 7.7900 7.7900 7.7903 7.7903 9.0245 9.0245 Writing output data file SiH.save init_run : 0.12s CPU 0.22s WALL ( 1 calls) electrons : 31.31s CPU 32.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 31.30s CPU 32.28s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 361 calls) cegterg : 28.53s CPU 29.21s WALL ( 414 calls) Called by sum_band: Called by *egterg: h_psi : 15.44s CPU 15.90s WALL ( 6368 calls) s_psi : 0.79s CPU 0.80s WALL ( 6368 calls) g_psi : 0.02s CPU 0.06s WALL ( 5593 calls) cdiaghg : 11.56s CPU 11.84s WALL ( 5954 calls) cegterg:over : 0.84s CPU 0.89s WALL ( 5593 calls) cegterg:upda : 0.68s CPU 0.73s WALL ( 5593 calls) cegterg:last : 0.45s CPU 0.41s WALL ( 1240 calls) cdiaghg:chol : 0.69s CPU 0.66s WALL ( 5954 calls) cdiaghg:inve : 0.16s CPU 0.14s WALL ( 5954 calls) cdiaghg:para : 0.82s CPU 0.88s WALL ( 11908 calls) Called by h_psi: h_psi:vloc : 13.72s CPU 14.11s WALL ( 6368 calls) h_psi:vnl : 1.71s CPU 1.76s WALL ( 6368 calls) add_vuspsi : 0.90s CPU 0.98s WALL ( 6368 calls) General routines calbec : 0.79s CPU 0.77s WALL ( 6368 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.77s CPU 13.17s WALL ( 286044 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.09s WALL ( 722 calls) Parallel routines fft_scatter : 6.36s CPU 6.65s WALL ( 286067 calls) PWSCF : 37.14s CPU 45.19s WALL This run was terminated on: 19:57: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=