Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:27 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: ./ZrBe2.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 32 9 3306 740 119 Max 87 33 10 3311 760 122 Sum 3103 1159 349 119079 26981 4339 bravais-lattice index = 14 lattice parameter (alat) = 7.1999 a.u. unit-cell volume = 274.0183 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.199856 celldm(2)= 1.000000 celldm(3)= 0.847769 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 0.847769 ) 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 1.179567 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Be 4.00 9.01220 Be( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 418 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0023923 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0023923 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0023923 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0023923 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0023923 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0023923 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0023923 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0023923 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0023923 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0023923 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0023923 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0023923 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0023923 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0023923 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0023923 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0023923 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0023923 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0023923 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0023923 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0023923 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0023923 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0023923 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0023923 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0023923 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0023923 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0023923 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0023923 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0023923 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0023923 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0023923 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0023923 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0023923 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0023923 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0023923 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0023923 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0023923 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0023923 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0023923 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0023923 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0023923 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0023923 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0023923 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0023923 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0023923 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0023923 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0023923 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0023923 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0023923 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0023923 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0023923 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0023923 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0023923 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0023923 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0023923 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0023923 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0023923 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0023923 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0023923 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0023923 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0023923 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0023923 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0023923 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0023923 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0023923 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0023923 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0023923 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0023923 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0023923 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0023923 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0023923 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0023923 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0023923 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0023923 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0023923 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0023923 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0023923 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023923 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023923 k( 80) = ( 0.3272727 0.5668530 -0.0000000), wk = 0.0023923 k( 81) = ( 0.3212121 0.5563557 -0.0000000), wk = 0.0023923 k( 82) = ( 0.3151515 0.5458584 -0.0000000), wk = 0.0023923 k( 83) = ( 0.3090909 0.5353612 -0.0000000), wk = 0.0023923 k( 84) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0023923 k( 85) = ( 0.2969697 0.5143666 -0.0000000), wk = 0.0023923 k( 86) = ( 0.2909091 0.5038693 -0.0000000), wk = 0.0023923 k( 87) = ( 0.2848485 0.4933720 -0.0000000), wk = 0.0023923 k( 88) = ( 0.2787879 0.4828748 -0.0000000), wk = 0.0023923 k( 89) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0023923 k( 90) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0023923 k( 91) = ( 0.2606061 0.4513829 -0.0000000), wk = 0.0023923 k( 92) = ( 0.2545455 0.4408857 -0.0000000), wk = 0.0023923 k( 93) = ( 0.2484849 0.4303884 -0.0000000), wk = 0.0023923 k( 94) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0023923 k( 95) = ( 0.2363636 0.4093938 -0.0000000), wk = 0.0023923 k( 96) = ( 0.2303030 0.3988965 -0.0000000), wk = 0.0023923 k( 97) = ( 0.2242424 0.3883993 -0.0000000), wk = 0.0023923 k( 98) = ( 0.2181818 0.3779020 -0.0000000), wk = 0.0023923 k( 99) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0023923 k( 100) = ( 0.2060606 0.3569074 -0.0000000), wk = 0.0023923 k( 101) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0023923 k( 102) = ( 0.1939394 0.3359129 -0.0000000), wk = 0.0023923 k( 103) = ( 0.1878788 0.3254156 -0.0000000), wk = 0.0023923 k( 104) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0023923 k( 105) = ( 0.1757576 0.3044211 -0.0000000), wk = 0.0023923 k( 106) = ( 0.1696970 0.2939238 -0.0000000), wk = 0.0023923 k( 107) = ( 0.1636364 0.2834265 -0.0000000), wk = 0.0023923 k( 108) = ( 0.1575758 0.2729292 -0.0000000), wk = 0.0023923 k( 109) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0023923 k( 110) = ( 0.1454545 0.2519347 -0.0000000), wk = 0.0023923 k( 111) = ( 0.1393939 0.2414374 -0.0000000), wk = 0.0023923 k( 112) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0023923 k( 113) = ( 0.1272727 0.2204428 -0.0000000), wk = 0.0023923 k( 114) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0023923 k( 115) = ( 0.1151515 0.1994483 -0.0000000), wk = 0.0023923 k( 116) = ( 0.1090909 0.1889510 -0.0000000), wk = 0.0023923 k( 117) = ( 0.1030303 0.1784537 -0.0000000), wk = 0.0023923 k( 118) = ( 0.0969697 0.1679564 -0.0000000), wk = 0.0023923 k( 119) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0023923 k( 120) = ( 0.0848485 0.1469619 -0.0000000), wk = 0.0023923 k( 121) = ( 0.0787879 0.1364646 -0.0000000), wk = 0.0023923 k( 122) = ( 0.0727273 0.1259673 -0.0000000), wk = 0.0023923 k( 123) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0023923 k( 124) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0023923 k( 125) = ( 0.0545455 0.0944755 -0.0000000), wk = 0.0023923 k( 126) = ( 0.0484849 0.0839782 -0.0000000), wk = 0.0023923 k( 127) = ( 0.0424242 0.0734809 -0.0000000), wk = 0.0023923 k( 128) = ( 0.0363636 0.0629837 -0.0000000), wk = 0.0023923 k( 129) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0023923 k( 130) = ( 0.0242424 0.0419891 -0.0000000), wk = 0.0023923 k( 131) = ( 0.0181818 0.0314918 -0.0000000), wk = 0.0023923 k( 132) = ( 0.0121212 0.0209946 -0.0000000), wk = 0.0023923 k( 133) = ( 0.0060606 0.0104973 -0.0000000), wk = 0.0023923 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 136) = ( 0.0000000 0.0000000 0.0120364), wk = 0.0023923 k( 137) = ( 0.0000000 0.0000000 0.0240728), wk = 0.0023923 k( 138) = ( 0.0000000 0.0000000 0.0361092), wk = 0.0023923 k( 139) = ( 0.0000000 0.0000000 0.0481456), wk = 0.0023923 k( 140) = ( 0.0000000 0.0000000 0.0601820), wk = 0.0023923 k( 141) = ( 0.0000000 0.0000000 0.0722184), wk = 0.0023923 k( 142) = ( 0.0000000 0.0000000 0.0842548), wk = 0.0023923 k( 143) = ( 0.0000000 0.0000000 0.0962911), wk = 0.0023923 k( 144) = ( 0.0000000 0.0000000 0.1083275), wk = 0.0023923 k( 145) = ( 0.0000000 0.0000000 0.1203639), wk = 0.0023923 k( 146) = ( 0.0000000 0.0000000 0.1324003), wk = 0.0023923 k( 147) = ( 0.0000000 0.0000000 0.1444367), wk = 0.0023923 k( 148) = ( 0.0000000 0.0000000 0.1564731), wk = 0.0023923 k( 149) = ( 0.0000000 0.0000000 0.1685095), wk = 0.0023923 k( 150) = ( 0.0000000 0.0000000 0.1805459), wk = 0.0023923 k( 151) = ( 0.0000000 0.0000000 0.1925823), wk = 0.0023923 k( 152) = ( 0.0000000 0.0000000 0.2046187), wk = 0.0023923 k( 153) = ( 0.0000000 0.0000000 0.2166551), wk = 0.0023923 k( 154) = ( 0.0000000 0.0000000 0.2286915), wk = 0.0023923 k( 155) = ( 0.0000000 0.0000000 0.2407279), wk = 0.0023923 k( 156) = ( 0.0000000 0.0000000 0.2527643), wk = 0.0023923 k( 157) = ( 0.0000000 0.0000000 0.2648007), wk = 0.0023923 k( 158) = ( 0.0000000 0.0000000 0.2768371), wk = 0.0023923 k( 159) = ( 0.0000000 0.0000000 0.2888734), wk = 0.0023923 k( 160) = ( 0.0000000 0.0000000 0.3009098), wk = 0.0023923 k( 161) = ( 0.0000000 0.0000000 0.3129462), wk = 0.0023923 k( 162) = ( 0.0000000 0.0000000 0.3249826), wk = 0.0023923 k( 163) = ( 0.0000000 0.0000000 0.3370190), wk = 0.0023923 k( 164) = ( 0.0000000 0.0000000 0.3490554), wk = 0.0023923 k( 165) = ( 0.0000000 0.0000000 0.3610918), wk = 0.0023923 k( 166) = ( 0.0000000 0.0000000 0.3731282), wk = 0.0023923 k( 167) = ( 0.0000000 0.0000000 0.3851646), wk = 0.0023923 k( 168) = ( 0.0000000 0.0000000 0.3972010), wk = 0.0023923 k( 169) = ( 0.0000000 0.0000000 0.4092374), wk = 0.0023923 k( 170) = ( 0.0000000 0.0000000 0.4212738), wk = 0.0023923 k( 171) = ( 0.0000000 0.0000000 0.4333102), wk = 0.0023923 k( 172) = ( 0.0000000 0.0000000 0.4453466), wk = 0.0023923 k( 173) = ( 0.0000000 0.0000000 0.4573830), wk = 0.0023923 k( 174) = ( 0.0000000 0.0000000 0.4694193), wk = 0.0023923 k( 175) = ( 0.0000000 0.0000000 0.4814557), wk = 0.0023923 k( 176) = ( 0.0000000 0.0000000 0.4934921), wk = 0.0023923 k( 177) = ( 0.0000000 0.0000000 0.5055285), wk = 0.0023923 k( 178) = ( 0.0000000 0.0000000 0.5175649), wk = 0.0023923 k( 179) = ( 0.0000000 0.0000000 0.5296013), wk = 0.0023923 k( 180) = ( 0.0000000 0.0000000 0.5416377), wk = 0.0023923 k( 181) = ( 0.0000000 0.0000000 0.5536741), wk = 0.0023923 k( 182) = ( 0.0000000 0.0000000 0.5657105), wk = 0.0023923 k( 183) = ( 0.0000000 0.0000000 0.5777469), wk = 0.0023923 k( 184) = ( 0.0000000 0.0000000 0.5897833), wk = 0.0023923 k( 185) = ( 0.0000000 0.0000000 0.5897833), wk = 0.0023923 k( 186) = ( 0.0104167 0.0060141 0.5897833), wk = 0.0023923 k( 187) = ( 0.0208333 0.0120281 0.5897833), wk = 0.0023923 k( 188) = ( 0.0312500 0.0180422 0.5897833), wk = 0.0023923 k( 189) = ( 0.0416667 0.0240563 0.5897833), wk = 0.0023923 k( 190) = ( 0.0520833 0.0300703 0.5897833), wk = 0.0023923 k( 191) = ( 0.0625000 0.0360844 0.5897833), wk = 0.0023923 k( 192) = ( 0.0729167 0.0420985 0.5897833), wk = 0.0023923 k( 193) = ( 0.0833333 0.0481125 0.5897833), wk = 0.0023923 k( 194) = ( 0.0937500 0.0541266 0.5897833), wk = 0.0023923 k( 195) = ( 0.1041667 0.0601407 0.5897833), wk = 0.0023923 k( 196) = ( 0.1145833 0.0661547 0.5897833), wk = 0.0023923 k( 197) = ( 0.1250000 0.0721688 0.5897833), wk = 0.0023923 k( 198) = ( 0.1354167 0.0781829 0.5897833), wk = 0.0023923 k( 199) = ( 0.1458333 0.0841969 0.5897833), wk = 0.0023923 k( 200) = ( 0.1562500 0.0902110 0.5897833), wk = 0.0023923 k( 201) = ( 0.1666667 0.0962250 0.5897833), wk = 0.0023923 k( 202) = ( 0.1770833 0.1022391 0.5897833), wk = 0.0023923 k( 203) = ( 0.1875000 0.1082532 0.5897833), wk = 0.0023923 k( 204) = ( 0.1979167 0.1142672 0.5897833), wk = 0.0023923 k( 205) = ( 0.2083333 0.1202813 0.5897833), wk = 0.0023923 k( 206) = ( 0.2187500 0.1262954 0.5897833), wk = 0.0023923 k( 207) = ( 0.2291667 0.1323094 0.5897833), wk = 0.0023923 k( 208) = ( 0.2395833 0.1383235 0.5897833), wk = 0.0023923 k( 209) = ( 0.2500000 0.1443376 0.5897833), wk = 0.0023923 k( 210) = ( 0.2604167 0.1503516 0.5897833), wk = 0.0023923 k( 211) = ( 0.2708333 0.1563657 0.5897833), wk = 0.0023923 k( 212) = ( 0.2812500 0.1623798 0.5897833), wk = 0.0023923 k( 213) = ( 0.2916667 0.1683938 0.5897833), wk = 0.0023923 k( 214) = ( 0.3020833 0.1744079 0.5897833), wk = 0.0023923 k( 215) = ( 0.3125000 0.1804220 0.5897833), wk = 0.0023923 k( 216) = ( 0.3229167 0.1864360 0.5897833), wk = 0.0023923 k( 217) = ( 0.3333333 0.1924501 0.5897833), wk = 0.0023923 k( 218) = ( 0.3437500 0.1984642 0.5897833), wk = 0.0023923 k( 219) = ( 0.3541667 0.2044782 0.5897833), wk = 0.0023923 k( 220) = ( 0.3645833 0.2104923 0.5897833), wk = 0.0023923 k( 221) = ( 0.3750000 0.2165064 0.5897833), wk = 0.0023923 k( 222) = ( 0.3854167 0.2225204 0.5897833), wk = 0.0023923 k( 223) = ( 0.3958333 0.2285345 0.5897833), wk = 0.0023923 k( 224) = ( 0.4062500 0.2345485 0.5897833), wk = 0.0023923 k( 225) = ( 0.4166667 0.2405626 0.5897833), wk = 0.0023923 k( 226) = ( 0.4270833 0.2465767 0.5897833), wk = 0.0023923 k( 227) = ( 0.4375000 0.2525907 0.5897833), wk = 0.0023923 k( 228) = ( 0.4479167 0.2586048 0.5897833), wk = 0.0023923 k( 229) = ( 0.4583333 0.2646189 0.5897833), wk = 0.0023923 k( 230) = ( 0.4687500 0.2706329 0.5897833), wk = 0.0023923 k( 231) = ( 0.4791667 0.2766470 0.5897833), wk = 0.0023923 k( 232) = ( 0.4895833 0.2826611 0.5897833), wk = 0.0023923 k( 233) = ( 0.5000000 0.2886751 0.5897833), wk = 0.0023923 k( 234) = ( 0.5000000 0.2886751 0.5897833), wk = 0.0023923 k( 235) = ( 0.4940476 0.2989850 0.5897833), wk = 0.0023923 k( 236) = ( 0.4880952 0.3092948 0.5897833), wk = 0.0023923 k( 237) = ( 0.4821429 0.3196046 0.5897833), wk = 0.0023923 k( 238) = ( 0.4761905 0.3299144 0.5897833), wk = 0.0023923 k( 239) = ( 0.4702381 0.3402243 0.5897833), wk = 0.0023923 k( 240) = ( 0.4642857 0.3505341 0.5897833), wk = 0.0023923 k( 241) = ( 0.4583333 0.3608439 0.5897833), wk = 0.0023923 k( 242) = ( 0.4523810 0.3711537 0.5897833), wk = 0.0023923 k( 243) = ( 0.4464286 0.3814636 0.5897833), wk = 0.0023923 k( 244) = ( 0.4404762 0.3917734 0.5897833), wk = 0.0023923 k( 245) = ( 0.4345238 0.4020832 0.5897833), wk = 0.0023923 k( 246) = ( 0.4285714 0.4123930 0.5897833), wk = 0.0023923 k( 247) = ( 0.4226190 0.4227029 0.5897833), wk = 0.0023923 k( 248) = ( 0.4166667 0.4330127 0.5897833), wk = 0.0023923 k( 249) = ( 0.4107143 0.4433225 0.5897833), wk = 0.0023923 k( 250) = ( 0.4047619 0.4536324 0.5897833), wk = 0.0023923 k( 251) = ( 0.3988095 0.4639422 0.5897833), wk = 0.0023923 k( 252) = ( 0.3928571 0.4742520 0.5897833), wk = 0.0023923 k( 253) = ( 0.3869048 0.4845618 0.5897833), wk = 0.0023923 k( 254) = ( 0.3809524 0.4948717 0.5897833), wk = 0.0023923 k( 255) = ( 0.3750000 0.5051815 0.5897833), wk = 0.0023923 k( 256) = ( 0.3690476 0.5154913 0.5897833), wk = 0.0023923 k( 257) = ( 0.3630952 0.5258011 0.5897833), wk = 0.0023923 k( 258) = ( 0.3571429 0.5361110 0.5897833), wk = 0.0023923 k( 259) = ( 0.3511905 0.5464208 0.5897833), wk = 0.0023923 k( 260) = ( 0.3452381 0.5567306 0.5897833), wk = 0.0023923 k( 261) = ( 0.3392857 0.5670404 0.5897833), wk = 0.0023923 k( 262) = ( 0.3333333 0.5773503 0.5897833), wk = 0.0023923 k( 263) = ( 0.3333333 0.5773503 0.5897833), wk = 0.0023923 k( 264) = ( 0.3272727 0.5668530 0.5897833), wk = 0.0023923 k( 265) = ( 0.3212121 0.5563557 0.5897833), wk = 0.0023923 k( 266) = ( 0.3151515 0.5458584 0.5897833), wk = 0.0023923 k( 267) = ( 0.3090909 0.5353612 0.5897833), wk = 0.0023923 k( 268) = ( 0.3030303 0.5248639 0.5897833), wk = 0.0023923 k( 269) = ( 0.2969697 0.5143666 0.5897833), wk = 0.0023923 k( 270) = ( 0.2909091 0.5038693 0.5897833), wk = 0.0023923 k( 271) = ( 0.2848485 0.4933720 0.5897833), wk = 0.0023923 k( 272) = ( 0.2787879 0.4828748 0.5897833), wk = 0.0023923 k( 273) = ( 0.2727273 0.4723775 0.5897833), wk = 0.0023923 k( 274) = ( 0.2666667 0.4618802 0.5897833), wk = 0.0023923 k( 275) = ( 0.2606061 0.4513829 0.5897833), wk = 0.0023923 k( 276) = ( 0.2545455 0.4408857 0.5897833), wk = 0.0023923 k( 277) = ( 0.2484849 0.4303884 0.5897833), wk = 0.0023923 k( 278) = ( 0.2424242 0.4198911 0.5897833), wk = 0.0023923 k( 279) = ( 0.2363636 0.4093938 0.5897833), wk = 0.0023923 k( 280) = ( 0.2303030 0.3988965 0.5897833), wk = 0.0023923 k( 281) = ( 0.2242424 0.3883993 0.5897833), wk = 0.0023923 k( 282) = ( 0.2181818 0.3779020 0.5897833), wk = 0.0023923 k( 283) = ( 0.2121212 0.3674047 0.5897833), wk = 0.0023923 k( 284) = ( 0.2060606 0.3569074 0.5897833), wk = 0.0023923 k( 285) = ( 0.2000000 0.3464102 0.5897833), wk = 0.0023923 k( 286) = ( 0.1939394 0.3359129 0.5897833), wk = 0.0023923 k( 287) = ( 0.1878788 0.3254156 0.5897833), wk = 0.0023923 k( 288) = ( 0.1818182 0.3149183 0.5897833), wk = 0.0023923 k( 289) = ( 0.1757576 0.3044211 0.5897833), wk = 0.0023923 k( 290) = ( 0.1696970 0.2939238 0.5897833), wk = 0.0023923 k( 291) = ( 0.1636364 0.2834265 0.5897833), wk = 0.0023923 k( 292) = ( 0.1575758 0.2729292 0.5897833), wk = 0.0023923 k( 293) = ( 0.1515151 0.2624319 0.5897833), wk = 0.0023923 k( 294) = ( 0.1454545 0.2519347 0.5897833), wk = 0.0023923 k( 295) = ( 0.1393939 0.2414374 0.5897833), wk = 0.0023923 k( 296) = ( 0.1333333 0.2309401 0.5897833), wk = 0.0023923 k( 297) = ( 0.1272727 0.2204428 0.5897833), wk = 0.0023923 k( 298) = ( 0.1212121 0.2099456 0.5897833), wk = 0.0023923 k( 299) = ( 0.1151515 0.1994483 0.5897833), wk = 0.0023923 k( 300) = ( 0.1090909 0.1889510 0.5897833), wk = 0.0023923 k( 301) = ( 0.1030303 0.1784537 0.5897833), wk = 0.0023923 k( 302) = ( 0.0969697 0.1679564 0.5897833), wk = 0.0023923 k( 303) = ( 0.0909091 0.1574592 0.5897833), wk = 0.0023923 k( 304) = ( 0.0848485 0.1469619 0.5897833), wk = 0.0023923 k( 305) = ( 0.0787879 0.1364646 0.5897833), wk = 0.0023923 k( 306) = ( 0.0727273 0.1259673 0.5897833), wk = 0.0023923 k( 307) = ( 0.0666667 0.1154701 0.5897833), wk = 0.0023923 k( 308) = ( 0.0606061 0.1049728 0.5897833), wk = 0.0023923 k( 309) = ( 0.0545455 0.0944755 0.5897833), wk = 0.0023923 k( 310) = ( 0.0484849 0.0839782 0.5897833), wk = 0.0023923 k( 311) = ( 0.0424242 0.0734809 0.5897833), wk = 0.0023923 k( 312) = ( 0.0363636 0.0629837 0.5897833), wk = 0.0023923 k( 313) = ( 0.0303030 0.0524864 0.5897833), wk = 0.0023923 k( 314) = ( 0.0242424 0.0419891 0.5897833), wk = 0.0023923 k( 315) = ( 0.0181818 0.0314918 0.5897833), wk = 0.0023923 k( 316) = ( 0.0121212 0.0209946 0.5897833), wk = 0.0023923 k( 317) = ( 0.0060606 0.0104973 0.5897833), wk = 0.0023923 k( 318) = ( 0.0000000 0.0000000 0.5897833), wk = 0.0023923 k( 319) = ( 0.5000000 0.2886751 0.5897833), wk = 0.0023923 k( 320) = ( 0.5000000 0.2886751 0.5777469), wk = 0.0023923 k( 321) = ( 0.5000000 0.2886751 0.5657105), wk = 0.0023923 k( 322) = ( 0.5000000 0.2886751 0.5536741), wk = 0.0023923 k( 323) = ( 0.5000000 0.2886751 0.5416377), wk = 0.0023923 k( 324) = ( 0.5000000 0.2886751 0.5296013), wk = 0.0023923 k( 325) = ( 0.5000000 0.2886751 0.5175649), wk = 0.0023923 k( 326) = ( 0.5000000 0.2886751 0.5055285), wk = 0.0023923 k( 327) = ( 0.5000000 0.2886751 0.4934921), wk = 0.0023923 k( 328) = ( 0.5000000 0.2886751 0.4814557), wk = 0.0023923 k( 329) = ( 0.5000000 0.2886751 0.4694193), wk = 0.0023923 k( 330) = ( 0.5000000 0.2886751 0.4573830), wk = 0.0023923 k( 331) = ( 0.5000000 0.2886751 0.4453466), wk = 0.0023923 k( 332) = ( 0.5000000 0.2886751 0.4333102), wk = 0.0023923 k( 333) = ( 0.5000000 0.2886751 0.4212738), wk = 0.0023923 k( 334) = ( 0.5000000 0.2886751 0.4092374), wk = 0.0023923 k( 335) = ( 0.5000000 0.2886751 0.3972010), wk = 0.0023923 k( 336) = ( 0.5000000 0.2886751 0.3851646), wk = 0.0023923 k( 337) = ( 0.5000000 0.2886751 0.3731282), wk = 0.0023923 k( 338) = ( 0.5000000 0.2886751 0.3610918), wk = 0.0023923 k( 339) = ( 0.5000000 0.2886751 0.3490554), wk = 0.0023923 k( 340) = ( 0.5000000 0.2886751 0.3370190), wk = 0.0023923 k( 341) = ( 0.5000000 0.2886751 0.3249826), wk = 0.0023923 k( 342) = ( 0.5000000 0.2886751 0.3129462), wk = 0.0023923 k( 343) = ( 0.5000000 0.2886751 0.3009098), wk = 0.0023923 k( 344) = ( 0.5000000 0.2886751 0.2888734), wk = 0.0023923 k( 345) = ( 0.5000000 0.2886751 0.2768371), wk = 0.0023923 k( 346) = ( 0.5000000 0.2886751 0.2648007), wk = 0.0023923 k( 347) = ( 0.5000000 0.2886751 0.2527643), wk = 0.0023923 k( 348) = ( 0.5000000 0.2886751 0.2407279), wk = 0.0023923 k( 349) = ( 0.5000000 0.2886751 0.2286915), wk = 0.0023923 k( 350) = ( 0.5000000 0.2886751 0.2166551), wk = 0.0023923 k( 351) = ( 0.5000000 0.2886751 0.2046187), wk = 0.0023923 k( 352) = ( 0.5000000 0.2886751 0.1925823), wk = 0.0023923 k( 353) = ( 0.5000000 0.2886751 0.1805459), wk = 0.0023923 k( 354) = ( 0.5000000 0.2886751 0.1685095), wk = 0.0023923 k( 355) = ( 0.5000000 0.2886751 0.1564731), wk = 0.0023923 k( 356) = ( 0.5000000 0.2886751 0.1444367), wk = 0.0023923 k( 357) = ( 0.5000000 0.2886751 0.1324003), wk = 0.0023923 k( 358) = ( 0.5000000 0.2886751 0.1203639), wk = 0.0023923 k( 359) = ( 0.5000000 0.2886751 0.1083275), wk = 0.0023923 k( 360) = ( 0.5000000 0.2886751 0.0962911), wk = 0.0023923 k( 361) = ( 0.5000000 0.2886751 0.0842548), wk = 0.0023923 k( 362) = ( 0.5000000 0.2886751 0.0722184), wk = 0.0023923 k( 363) = ( 0.5000000 0.2886751 0.0601820), wk = 0.0023923 k( 364) = ( 0.5000000 0.2886751 0.0481456), wk = 0.0023923 k( 365) = ( 0.5000000 0.2886751 0.0361092), wk = 0.0023923 k( 366) = ( 0.5000000 0.2886751 0.0240728), wk = 0.0023923 k( 367) = ( 0.5000000 0.2886751 0.0120364), wk = 0.0023923 k( 368) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0023923 k( 369) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023923 k( 370) = ( 0.3333333 0.5773503 0.0120364), wk = 0.0023923 k( 371) = ( 0.3333333 0.5773503 0.0240728), wk = 0.0023923 k( 372) = ( 0.3333333 0.5773503 0.0361092), wk = 0.0023923 k( 373) = ( 0.3333333 0.5773503 0.0481456), wk = 0.0023923 k( 374) = ( 0.3333333 0.5773503 0.0601820), wk = 0.0023923 k( 375) = ( 0.3333333 0.5773503 0.0722184), wk = 0.0023923 k( 376) = ( 0.3333333 0.5773503 0.0842548), wk = 0.0023923 k( 377) = ( 0.3333333 0.5773503 0.0962911), wk = 0.0023923 k( 378) = ( 0.3333333 0.5773503 0.1083275), wk = 0.0023923 k( 379) = ( 0.3333333 0.5773503 0.1203639), wk = 0.0023923 k( 380) = ( 0.3333333 0.5773503 0.1324003), wk = 0.0023923 k( 381) = ( 0.3333333 0.5773503 0.1444367), wk = 0.0023923 k( 382) = ( 0.3333333 0.5773503 0.1564731), wk = 0.0023923 k( 383) = ( 0.3333333 0.5773503 0.1685095), wk = 0.0023923 k( 384) = ( 0.3333333 0.5773503 0.1805459), wk = 0.0023923 k( 385) = ( 0.3333333 0.5773503 0.1925823), wk = 0.0023923 k( 386) = ( 0.3333333 0.5773503 0.2046187), wk = 0.0023923 k( 387) = ( 0.3333333 0.5773503 0.2166551), wk = 0.0023923 k( 388) = ( 0.3333333 0.5773503 0.2286915), wk = 0.0023923 k( 389) = ( 0.3333333 0.5773503 0.2407279), wk = 0.0023923 k( 390) = ( 0.3333333 0.5773503 0.2527643), wk = 0.0023923 k( 391) = ( 0.3333333 0.5773503 0.2648007), wk = 0.0023923 k( 392) = ( 0.3333333 0.5773503 0.2768371), wk = 0.0023923 k( 393) = ( 0.3333333 0.5773503 0.2888734), wk = 0.0023923 k( 394) = ( 0.3333333 0.5773503 0.3009098), wk = 0.0023923 k( 395) = ( 0.3333333 0.5773503 0.3129462), wk = 0.0023923 k( 396) = ( 0.3333333 0.5773503 0.3249826), wk = 0.0023923 k( 397) = ( 0.3333333 0.5773503 0.3370190), wk = 0.0023923 k( 398) = ( 0.3333333 0.5773503 0.3490554), wk = 0.0023923 k( 399) = ( 0.3333333 0.5773503 0.3610918), wk = 0.0023923 k( 400) = ( 0.3333333 0.5773503 0.3731282), wk = 0.0023923 k( 401) = ( 0.3333333 0.5773503 0.3851646), wk = 0.0023923 k( 402) = ( 0.3333333 0.5773503 0.3972010), wk = 0.0023923 k( 403) = ( 0.3333333 0.5773503 0.4092374), wk = 0.0023923 k( 404) = ( 0.3333333 0.5773503 0.4212738), wk = 0.0023923 k( 405) = ( 0.3333333 0.5773503 0.4333102), wk = 0.0023923 k( 406) = ( 0.3333333 0.5773503 0.4453466), wk = 0.0023923 k( 407) = ( 0.3333333 0.5773503 0.4573830), wk = 0.0023923 k( 408) = ( 0.3333333 0.5773503 0.4694193), wk = 0.0023923 k( 409) = ( 0.3333333 0.5773503 0.4814557), wk = 0.0023923 k( 410) = ( 0.3333333 0.5773503 0.4934921), wk = 0.0023923 k( 411) = ( 0.3333333 0.5773503 0.5055285), wk = 0.0023923 k( 412) = ( 0.3333333 0.5773503 0.5175649), wk = 0.0023923 k( 413) = ( 0.3333333 0.5773503 0.5296013), wk = 0.0023923 k( 414) = ( 0.3333333 0.5773503 0.5416377), wk = 0.0023923 k( 415) = ( 0.3333333 0.5773503 0.5536741), wk = 0.0023923 k( 416) = ( 0.3333333 0.5773503 0.5657105), wk = 0.0023923 k( 417) = ( 0.3333333 0.5773503 0.5777469), wk = 0.0023923 k( 418) = ( 0.3333333 0.5773503 0.5897833), wk = 0.0023923 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 2) = ( 0.0104167 0.0000000 -0.0000000), wk = 0.0023923 k( 3) = ( 0.0208333 0.0000000 -0.0000000), wk = 0.0023923 k( 4) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0023923 k( 5) = ( 0.0416667 0.0000000 -0.0000000), wk = 0.0023923 k( 6) = ( 0.0520833 0.0000000 0.0000000), wk = 0.0023923 k( 7) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0023923 k( 8) = ( 0.0729167 -0.0000000 0.0000000), wk = 0.0023923 k( 9) = ( 0.0833333 0.0000000 -0.0000000), wk = 0.0023923 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0023923 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0023923 k( 12) = ( 0.1145833 0.0000000 -0.0000000), wk = 0.0023923 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0023923 k( 14) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0023923 k( 15) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0023923 k( 16) = ( 0.1562500 0.0000000 0.0000000), wk = 0.0023923 k( 17) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0023923 k( 18) = ( 0.1770833 0.0000000 -0.0000000), wk = 0.0023923 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0023923 k( 20) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0023923 k( 21) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0023923 k( 22) = ( 0.2187500 0.0000000 -0.0000000), wk = 0.0023923 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0023923 k( 24) = ( 0.2395833 0.0000000 0.0000000), wk = 0.0023923 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0023923 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0023923 k( 27) = ( 0.2708333 -0.0000000 0.0000000), wk = 0.0023923 k( 28) = ( 0.2812500 0.0000000 -0.0000000), wk = 0.0023923 k( 29) = ( 0.2916667 0.0000000 -0.0000000), wk = 0.0023923 k( 30) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0023923 k( 31) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0023923 k( 32) = ( 0.3229167 0.0000000 -0.0000000), wk = 0.0023923 k( 33) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0023923 k( 34) = ( 0.3437500 0.0000000 -0.0000000), wk = 0.0023923 k( 35) = ( 0.3541667 0.0000000 -0.0000000), wk = 0.0023923 k( 36) = ( 0.3645833 0.0000000 0.0000000), wk = 0.0023923 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0023923 k( 38) = ( 0.3854167 0.0000000 -0.0000000), wk = 0.0023923 k( 39) = ( 0.3958333 0.0000000 0.0000000), wk = 0.0023923 k( 40) = ( 0.4062500 0.0000000 -0.0000000), wk = 0.0023923 k( 41) = ( 0.4166667 0.0000000 -0.0000000), wk = 0.0023923 k( 42) = ( 0.4270833 0.0000000 -0.0000000), wk = 0.0023923 k( 43) = ( 0.4375000 0.0000000 -0.0000000), wk = 0.0023923 k( 44) = ( 0.4479167 0.0000000 -0.0000000), wk = 0.0023923 k( 45) = ( 0.4583333 0.0000000 -0.0000000), wk = 0.0023923 k( 46) = ( 0.4687500 0.0000000 -0.0000000), wk = 0.0023923 k( 47) = ( 0.4791667 0.0000000 -0.0000000), wk = 0.0023923 k( 48) = ( 0.4895833 0.0000000 -0.0000000), wk = 0.0023923 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0023923 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0023923 k( 51) = ( 0.4940476 0.0119048 -0.0000000), wk = 0.0023923 k( 52) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0023923 k( 53) = ( 0.4821429 0.0357143 0.0000000), wk = 0.0023923 k( 54) = ( 0.4761905 0.0476191 -0.0000000), wk = 0.0023923 k( 55) = ( 0.4702381 0.0595238 -0.0000000), wk = 0.0023923 k( 56) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0023923 k( 57) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0023923 k( 58) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0023923 k( 59) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0023923 k( 60) = ( 0.4404762 0.1190476 -0.0000000), wk = 0.0023923 k( 61) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0023923 k( 62) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0023923 k( 63) = ( 0.4226190 0.1547619 0.0000000), wk = 0.0023923 k( 64) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0023923 k( 65) = ( 0.4107143 0.1785714 0.0000000), wk = 0.0023923 k( 66) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0023923 k( 67) = ( 0.3988095 0.2023810 0.0000000), wk = 0.0023923 k( 68) = ( 0.3928571 0.2142857 -0.0000000), wk = 0.0023923 k( 69) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0023923 k( 70) = ( 0.3809524 0.2380952 -0.0000000), wk = 0.0023923 k( 71) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0023923 k( 72) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0023923 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0023923 k( 74) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0023923 k( 75) = ( 0.3511905 0.2976190 -0.0000000), wk = 0.0023923 k( 76) = ( 0.3452381 0.3095238 -0.0000000), wk = 0.0023923 k( 77) = ( 0.3392857 0.3214286 -0.0000000), wk = 0.0023923 k( 78) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0023923 k( 79) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0023923 k( 80) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0023923 k( 81) = ( 0.3212121 0.3212121 0.0000000), wk = 0.0023923 k( 82) = ( 0.3151515 0.3151515 0.0000000), wk = 0.0023923 k( 83) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0023923 k( 84) = ( 0.3030303 0.3030303 -0.0000000), wk = 0.0023923 k( 85) = ( 0.2969697 0.2969697 0.0000000), wk = 0.0023923 k( 86) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0023923 k( 87) = ( 0.2848485 0.2848485 -0.0000000), wk = 0.0023923 k( 88) = ( 0.2787879 0.2787879 0.0000000), wk = 0.0023923 k( 89) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0023923 k( 90) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0023923 k( 91) = ( 0.2606061 0.2606061 0.0000000), wk = 0.0023923 k( 92) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0023923 k( 93) = ( 0.2484849 0.2484849 0.0000000), wk = 0.0023923 k( 94) = ( 0.2424242 0.2424242 -0.0000000), wk = 0.0023923 k( 95) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0023923 k( 96) = ( 0.2303030 0.2303030 -0.0000000), wk = 0.0023923 k( 97) = ( 0.2242424 0.2242424 0.0000000), wk = 0.0023923 k( 98) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0023923 k( 99) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0023923 k( 100) = ( 0.2060606 0.2060606 -0.0000000), wk = 0.0023923 k( 101) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0023923 k( 102) = ( 0.1939394 0.1939394 0.0000000), wk = 0.0023923 k( 103) = ( 0.1878788 0.1878788 -0.0000000), wk = 0.0023923 k( 104) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0023923 k( 105) = ( 0.1757576 0.1757576 -0.0000000), wk = 0.0023923 k( 106) = ( 0.1696970 0.1696970 0.0000000), wk = 0.0023923 k( 107) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0023923 k( 108) = ( 0.1575758 0.1575758 0.0000000), wk = 0.0023923 k( 109) = ( 0.1515151 0.1515152 -0.0000000), wk = 0.0023923 k( 110) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0023923 k( 111) = ( 0.1393939 0.1393939 0.0000000), wk = 0.0023923 k( 112) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0023923 k( 113) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0023923 k( 114) = ( 0.1212121 0.1212121 -0.0000000), wk = 0.0023923 k( 115) = ( 0.1151515 0.1151515 0.0000000), wk = 0.0023923 k( 116) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0023923 k( 117) = ( 0.1030303 0.1030303 0.0000000), wk = 0.0023923 k( 118) = ( 0.0969697 0.0969697 0.0000000), wk = 0.0023923 k( 119) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0023923 k( 120) = ( 0.0848485 0.0848485 0.0000000), wk = 0.0023923 k( 121) = ( 0.0787879 0.0787879 0.0000000), wk = 0.0023923 k( 122) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0023923 k( 123) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0023923 k( 124) = ( 0.0606061 0.0606061 -0.0000000), wk = 0.0023923 k( 125) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0023923 k( 126) = ( 0.0484849 0.0484849 0.0000000), wk = 0.0023923 k( 127) = ( 0.0424242 0.0424242 0.0000000), wk = 0.0023923 k( 128) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0023923 k( 129) = ( 0.0303030 0.0303030 -0.0000000), wk = 0.0023923 k( 130) = ( 0.0242424 0.0242424 0.0000000), wk = 0.0023923 k( 131) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0023923 k( 132) = ( 0.0121212 0.0121212 0.0000000), wk = 0.0023923 k( 133) = ( 0.0060606 0.0060606 0.0000000), wk = 0.0023923 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023923 k( 136) = ( 0.0000000 0.0000000 0.0102041), wk = 0.0023923 k( 137) = ( 0.0000000 0.0000000 0.0204082), wk = 0.0023923 k( 138) = ( 0.0000000 0.0000000 0.0306122), wk = 0.0023923 k( 139) = ( 0.0000000 0.0000000 0.0408163), wk = 0.0023923 k( 140) = ( 0.0000000 0.0000000 0.0510204), wk = 0.0023923 k( 141) = ( 0.0000000 0.0000000 0.0612245), wk = 0.0023923 k( 142) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0023923 k( 143) = ( 0.0000000 0.0000000 0.0816327), wk = 0.0023923 k( 144) = ( 0.0000000 0.0000000 0.0918367), wk = 0.0023923 k( 145) = ( 0.0000000 0.0000000 0.1020408), wk = 0.0023923 k( 146) = ( 0.0000000 0.0000000 0.1122449), wk = 0.0023923 k( 147) = ( 0.0000000 0.0000000 0.1224490), wk = 0.0023923 k( 148) = ( 0.0000000 0.0000000 0.1326531), wk = 0.0023923 k( 149) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0023923 k( 150) = ( 0.0000000 0.0000000 0.1530612), wk = 0.0023923 k( 151) = ( 0.0000000 0.0000000 0.1632653), wk = 0.0023923 k( 152) = ( 0.0000000 0.0000000 0.1734694), wk = 0.0023923 k( 153) = ( 0.0000000 0.0000000 0.1836735), wk = 0.0023923 k( 154) = ( 0.0000000 0.0000000 0.1938776), wk = 0.0023923 k( 155) = ( 0.0000000 0.0000000 0.2040816), wk = 0.0023923 k( 156) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0023923 k( 157) = ( 0.0000000 0.0000000 0.2244898), wk = 0.0023923 k( 158) = ( 0.0000000 0.0000000 0.2346939), wk = 0.0023923 k( 159) = ( 0.0000000 0.0000000 0.2448980), wk = 0.0023923 k( 160) = ( 0.0000000 0.0000000 0.2551020), wk = 0.0023923 k( 161) = ( 0.0000000 0.0000000 0.2653061), wk = 0.0023923 k( 162) = ( 0.0000000 0.0000000 0.2755102), wk = 0.0023923 k( 163) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0023923 k( 164) = ( 0.0000000 0.0000000 0.2959184), wk = 0.0023923 k( 165) = ( 0.0000000 0.0000000 0.3061225), wk = 0.0023923 k( 166) = ( 0.0000000 0.0000000 0.3163265), wk = 0.0023923 k( 167) = ( 0.0000000 0.0000000 0.3265306), wk = 0.0023923 k( 168) = ( 0.0000000 0.0000000 0.3367347), wk = 0.0023923 k( 169) = ( 0.0000000 0.0000000 0.3469388), wk = 0.0023923 k( 170) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0023923 k( 171) = ( 0.0000000 0.0000000 0.3673469), wk = 0.0023923 k( 172) = ( 0.0000000 0.0000000 0.3775510), wk = 0.0023923 k( 173) = ( 0.0000000 0.0000000 0.3877551), wk = 0.0023923 k( 174) = ( 0.0000000 0.0000000 0.3979592), wk = 0.0023923 k( 175) = ( 0.0000000 0.0000000 0.4081633), wk = 0.0023923 k( 176) = ( 0.0000000 0.0000000 0.4183674), wk = 0.0023923 k( 177) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0023923 k( 178) = ( 0.0000000 0.0000000 0.4387755), wk = 0.0023923 k( 179) = ( 0.0000000 0.0000000 0.4489796), wk = 0.0023923 k( 180) = ( 0.0000000 0.0000000 0.4591837), wk = 0.0023923 k( 181) = ( 0.0000000 0.0000000 0.4693878), wk = 0.0023923 k( 182) = ( 0.0000000 0.0000000 0.4795918), wk = 0.0023923 k( 183) = ( 0.0000000 0.0000000 0.4897959), wk = 0.0023923 k( 184) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023923 k( 185) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023923 k( 186) = ( 0.0104167 0.0000000 0.5000000), wk = 0.0023923 k( 187) = ( 0.0208333 0.0000000 0.5000000), wk = 0.0023923 k( 188) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0023923 k( 189) = ( 0.0416667 0.0000000 0.5000000), wk = 0.0023923 k( 190) = ( 0.0520833 0.0000000 0.5000000), wk = 0.0023923 k( 191) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0023923 k( 192) = ( 0.0729167 -0.0000000 0.5000000), wk = 0.0023923 k( 193) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0023923 k( 194) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0023923 k( 195) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0023923 k( 196) = ( 0.1145833 0.0000000 0.5000000), wk = 0.0023923 k( 197) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0023923 k( 198) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0023923 k( 199) = ( 0.1458333 -0.0000000 0.5000000), wk = 0.0023923 k( 200) = ( 0.1562500 0.0000000 0.5000000), wk = 0.0023923 k( 201) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0023923 k( 202) = ( 0.1770833 0.0000000 0.5000000), wk = 0.0023923 k( 203) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0023923 k( 204) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0023923 k( 205) = ( 0.2083333 0.0000000 0.5000000), wk = 0.0023923 k( 206) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0023923 k( 207) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0023923 k( 208) = ( 0.2395833 0.0000000 0.5000000), wk = 0.0023923 k( 209) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0023923 k( 210) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0023923 k( 211) = ( 0.2708333 -0.0000000 0.5000000), wk = 0.0023923 k( 212) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0023923 k( 213) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0023923 k( 214) = ( 0.3020833 0.0000000 0.5000000), wk = 0.0023923 k( 215) = ( 0.3125000 0.0000000 0.5000000), wk = 0.0023923 k( 216) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0023923 k( 217) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0023923 k( 218) = ( 0.3437500 0.0000000 0.5000000), wk = 0.0023923 k( 219) = ( 0.3541667 0.0000000 0.5000000), wk = 0.0023923 k( 220) = ( 0.3645833 0.0000000 0.5000000), wk = 0.0023923 k( 221) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0023923 k( 222) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0023923 k( 223) = ( 0.3958333 0.0000000 0.5000000), wk = 0.0023923 k( 224) = ( 0.4062500 0.0000000 0.5000000), wk = 0.0023923 k( 225) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0023923 k( 226) = ( 0.4270833 0.0000000 0.5000000), wk = 0.0023923 k( 227) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0023923 k( 228) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0023923 k( 229) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0023923 k( 230) = ( 0.4687500 0.0000000 0.5000000), wk = 0.0023923 k( 231) = ( 0.4791667 0.0000000 0.5000000), wk = 0.0023923 k( 232) = ( 0.4895833 0.0000000 0.5000000), wk = 0.0023923 k( 233) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023923 k( 234) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023923 k( 235) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0023923 k( 236) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0023923 k( 237) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0023923 k( 238) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0023923 k( 239) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0023923 k( 240) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0023923 k( 241) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0023923 k( 242) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0023923 k( 243) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0023923 k( 244) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0023923 k( 245) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0023923 k( 246) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0023923 k( 247) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0023923 k( 248) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0023923 k( 249) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0023923 k( 250) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0023923 k( 251) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0023923 k( 252) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0023923 k( 253) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0023923 k( 254) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0023923 k( 255) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0023923 k( 256) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0023923 k( 257) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0023923 k( 258) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0023923 k( 259) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0023923 k( 260) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0023923 k( 261) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0023923 k( 262) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0023923 k( 263) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0023923 k( 264) = ( 0.3272727 0.3272727 0.5000000), wk = 0.0023923 k( 265) = ( 0.3212121 0.3212121 0.5000000), wk = 0.0023923 k( 266) = ( 0.3151515 0.3151515 0.5000000), wk = 0.0023923 k( 267) = ( 0.3090909 0.3090909 0.5000000), wk = 0.0023923 k( 268) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0023923 k( 269) = ( 0.2969697 0.2969697 0.5000000), wk = 0.0023923 k( 270) = ( 0.2909091 0.2909091 0.5000000), wk = 0.0023923 k( 271) = ( 0.2848485 0.2848485 0.5000000), wk = 0.0023923 k( 272) = ( 0.2787879 0.2787879 0.5000000), wk = 0.0023923 k( 273) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0023923 k( 274) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0023923 k( 275) = ( 0.2606061 0.2606061 0.5000000), wk = 0.0023923 k( 276) = ( 0.2545455 0.2545455 0.5000000), wk = 0.0023923 k( 277) = ( 0.2484849 0.2484849 0.5000000), wk = 0.0023923 k( 278) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0023923 k( 279) = ( 0.2363636 0.2363636 0.5000000), wk = 0.0023923 k( 280) = ( 0.2303030 0.2303030 0.5000000), wk = 0.0023923 k( 281) = ( 0.2242424 0.2242424 0.5000000), wk = 0.0023923 k( 282) = ( 0.2181818 0.2181818 0.5000000), wk = 0.0023923 k( 283) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0023923 k( 284) = ( 0.2060606 0.2060606 0.5000000), wk = 0.0023923 k( 285) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0023923 k( 286) = ( 0.1939394 0.1939394 0.5000000), wk = 0.0023923 k( 287) = ( 0.1878788 0.1878788 0.5000000), wk = 0.0023923 k( 288) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0023923 k( 289) = ( 0.1757576 0.1757576 0.5000000), wk = 0.0023923 k( 290) = ( 0.1696970 0.1696970 0.5000000), wk = 0.0023923 k( 291) = ( 0.1636364 0.1636364 0.5000000), wk = 0.0023923 k( 292) = ( 0.1575758 0.1575758 0.5000000), wk = 0.0023923 k( 293) = ( 0.1515151 0.1515152 0.5000000), wk = 0.0023923 k( 294) = ( 0.1454545 0.1454545 0.5000000), wk = 0.0023923 k( 295) = ( 0.1393939 0.1393939 0.5000000), wk = 0.0023923 k( 296) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0023923 k( 297) = ( 0.1272727 0.1272727 0.5000000), wk = 0.0023923 k( 298) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0023923 k( 299) = ( 0.1151515 0.1151515 0.5000000), wk = 0.0023923 k( 300) = ( 0.1090909 0.1090909 0.5000000), wk = 0.0023923 k( 301) = ( 0.1030303 0.1030303 0.5000000), wk = 0.0023923 k( 302) = ( 0.0969697 0.0969697 0.5000000), wk = 0.0023923 k( 303) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0023923 k( 304) = ( 0.0848485 0.0848485 0.5000000), wk = 0.0023923 k( 305) = ( 0.0787879 0.0787879 0.5000000), wk = 0.0023923 k( 306) = ( 0.0727273 0.0727273 0.5000000), wk = 0.0023923 k( 307) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0023923 k( 308) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0023923 k( 309) = ( 0.0545455 0.0545455 0.5000000), wk = 0.0023923 k( 310) = ( 0.0484849 0.0484849 0.5000000), wk = 0.0023923 k( 311) = ( 0.0424242 0.0424242 0.5000000), wk = 0.0023923 k( 312) = ( 0.0363636 0.0363636 0.5000000), wk = 0.0023923 k( 313) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0023923 k( 314) = ( 0.0242424 0.0242424 0.5000000), wk = 0.0023923 k( 315) = ( 0.0181818 0.0181818 0.5000000), wk = 0.0023923 k( 316) = ( 0.0121212 0.0121212 0.5000000), wk = 0.0023923 k( 317) = ( 0.0060606 0.0060606 0.5000000), wk = 0.0023923 k( 318) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023923 k( 319) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023923 k( 320) = ( 0.5000000 0.0000000 0.4897959), wk = 0.0023923 k( 321) = ( 0.5000000 0.0000000 0.4795918), wk = 0.0023923 k( 322) = ( 0.5000000 0.0000000 0.4693878), wk = 0.0023923 k( 323) = ( 0.5000000 0.0000000 0.4591837), wk = 0.0023923 k( 324) = ( 0.5000000 0.0000000 0.4489796), wk = 0.0023923 k( 325) = ( 0.5000000 0.0000000 0.4387755), wk = 0.0023923 k( 326) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0023923 k( 327) = ( 0.5000000 0.0000000 0.4183674), wk = 0.0023923 k( 328) = ( 0.5000000 0.0000000 0.4081633), wk = 0.0023923 k( 329) = ( 0.5000000 0.0000000 0.3979592), wk = 0.0023923 k( 330) = ( 0.5000000 0.0000000 0.3877551), wk = 0.0023923 k( 331) = ( 0.5000000 0.0000000 0.3775510), wk = 0.0023923 k( 332) = ( 0.5000000 0.0000000 0.3673469), wk = 0.0023923 k( 333) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0023923 k( 334) = ( 0.5000000 0.0000000 0.3469388), wk = 0.0023923 k( 335) = ( 0.5000000 0.0000000 0.3367347), wk = 0.0023923 k( 336) = ( 0.5000000 0.0000000 0.3265306), wk = 0.0023923 k( 337) = ( 0.5000000 0.0000000 0.3163265), wk = 0.0023923 k( 338) = ( 0.5000000 0.0000000 0.3061224), wk = 0.0023923 k( 339) = ( 0.5000000 0.0000000 0.2959184), wk = 0.0023923 k( 340) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0023923 k( 341) = ( 0.5000000 0.0000000 0.2755102), wk = 0.0023923 k( 342) = ( 0.5000000 0.0000000 0.2653061), wk = 0.0023923 k( 343) = ( 0.5000000 0.0000000 0.2551020), wk = 0.0023923 k( 344) = ( 0.5000000 0.0000000 0.2448980), wk = 0.0023923 k( 345) = ( 0.5000000 0.0000000 0.2346939), wk = 0.0023923 k( 346) = ( 0.5000000 0.0000000 0.2244898), wk = 0.0023923 k( 347) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0023923 k( 348) = ( 0.5000000 0.0000000 0.2040816), wk = 0.0023923 k( 349) = ( 0.5000000 0.0000000 0.1938776), wk = 0.0023923 k( 350) = ( 0.5000000 0.0000000 0.1836735), wk = 0.0023923 k( 351) = ( 0.5000000 0.0000000 0.1734694), wk = 0.0023923 k( 352) = ( 0.5000000 0.0000000 0.1632653), wk = 0.0023923 k( 353) = ( 0.5000000 0.0000000 0.1530612), wk = 0.0023923 k( 354) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0023923 k( 355) = ( 0.5000000 0.0000000 0.1326531), wk = 0.0023923 k( 356) = ( 0.5000000 0.0000000 0.1224490), wk = 0.0023923 k( 357) = ( 0.5000000 0.0000000 0.1122449), wk = 0.0023923 k( 358) = ( 0.5000000 0.0000000 0.1020408), wk = 0.0023923 k( 359) = ( 0.5000000 0.0000000 0.0918367), wk = 0.0023923 k( 360) = ( 0.5000000 0.0000000 0.0816327), wk = 0.0023923 k( 361) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0023923 k( 362) = ( 0.5000000 0.0000000 0.0612245), wk = 0.0023923 k( 363) = ( 0.5000000 0.0000000 0.0510204), wk = 0.0023923 k( 364) = ( 0.5000000 0.0000000 0.0408163), wk = 0.0023923 k( 365) = ( 0.5000000 0.0000000 0.0306122), wk = 0.0023923 k( 366) = ( 0.5000000 0.0000000 0.0204082), wk = 0.0023923 k( 367) = ( 0.5000000 0.0000000 0.0102041), wk = 0.0023923 k( 368) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0023923 k( 369) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0023923 k( 370) = ( 0.3333333 0.3333333 0.0102041), wk = 0.0023923 k( 371) = ( 0.3333333 0.3333333 0.0204082), wk = 0.0023923 k( 372) = ( 0.3333333 0.3333333 0.0306122), wk = 0.0023923 k( 373) = ( 0.3333333 0.3333333 0.0408163), wk = 0.0023923 k( 374) = ( 0.3333333 0.3333333 0.0510204), wk = 0.0023923 k( 375) = ( 0.3333333 0.3333333 0.0612245), wk = 0.0023923 k( 376) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0023923 k( 377) = ( 0.3333333 0.3333333 0.0816327), wk = 0.0023923 k( 378) = ( 0.3333333 0.3333333 0.0918367), wk = 0.0023923 k( 379) = ( 0.3333333 0.3333333 0.1020408), wk = 0.0023923 k( 380) = ( 0.3333333 0.3333333 0.1122449), wk = 0.0023923 k( 381) = ( 0.3333333 0.3333333 0.1224490), wk = 0.0023923 k( 382) = ( 0.3333333 0.3333333 0.1326531), wk = 0.0023923 k( 383) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0023923 k( 384) = ( 0.3333333 0.3333333 0.1530612), wk = 0.0023923 k( 385) = ( 0.3333333 0.3333333 0.1632653), wk = 0.0023923 k( 386) = ( 0.3333333 0.3333333 0.1734694), wk = 0.0023923 k( 387) = ( 0.3333333 0.3333333 0.1836735), wk = 0.0023923 k( 388) = ( 0.3333333 0.3333333 0.1938776), wk = 0.0023923 k( 389) = ( 0.3333333 0.3333333 0.2040816), wk = 0.0023923 k( 390) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0023923 k( 391) = ( 0.3333333 0.3333333 0.2244898), wk = 0.0023923 k( 392) = ( 0.3333333 0.3333333 0.2346939), wk = 0.0023923 k( 393) = ( 0.3333333 0.3333333 0.2448980), wk = 0.0023923 k( 394) = ( 0.3333333 0.3333333 0.2551020), wk = 0.0023923 k( 395) = ( 0.3333333 0.3333333 0.2653061), wk = 0.0023923 k( 396) = ( 0.3333333 0.3333333 0.2755102), wk = 0.0023923 k( 397) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0023923 k( 398) = ( 0.3333333 0.3333333 0.2959184), wk = 0.0023923 k( 399) = ( 0.3333333 0.3333333 0.3061224), wk = 0.0023923 k( 400) = ( 0.3333333 0.3333333 0.3163265), wk = 0.0023923 k( 401) = ( 0.3333333 0.3333333 0.3265306), wk = 0.0023923 k( 402) = ( 0.3333333 0.3333333 0.3367347), wk = 0.0023923 k( 403) = ( 0.3333333 0.3333333 0.3469388), wk = 0.0023923 k( 404) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0023923 k( 405) = ( 0.3333333 0.3333333 0.3673469), wk = 0.0023923 k( 406) = ( 0.3333333 0.3333333 0.3775510), wk = 0.0023923 k( 407) = ( 0.3333333 0.3333333 0.3877551), wk = 0.0023923 k( 408) = ( 0.3333333 0.3333333 0.3979592), wk = 0.0023923 k( 409) = ( 0.3333333 0.3333333 0.4081633), wk = 0.0023923 k( 410) = ( 0.3333333 0.3333333 0.4183674), wk = 0.0023923 k( 411) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0023923 k( 412) = ( 0.3333333 0.3333333 0.4387755), wk = 0.0023923 k( 413) = ( 0.3333333 0.3333333 0.4489796), wk = 0.0023923 k( 414) = ( 0.3333333 0.3333333 0.4591837), wk = 0.0023923 k( 415) = ( 0.3333333 0.3333333 0.4693878), wk = 0.0023923 k( 416) = ( 0.3333333 0.3333333 0.4795918), wk = 0.0023923 k( 417) = ( 0.3333333 0.3333333 0.4897959), wk = 0.0023923 k( 418) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0023923 Dense grid: 119079 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 26981 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 208, 20) NL pseudopotentials 0.07 Mb ( 104, 44) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3308) G-vector shells 0.01 Mb ( 1384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 208, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 44, 2, 20) The potential is recalculated from file : ./ZrBe2.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.1 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.3 secs Computing kpt #: 4 total cpu time spent up to now is 1.5 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 1.8 secs Computing kpt #: 7 total cpu time spent up to now is 2.0 secs Computing kpt #: 8 total cpu time spent up to now is 2.1 secs Computing kpt #: 9 total cpu time spent up to now is 2.3 secs Computing kpt #: 10 total cpu time spent up to now is 2.4 secs Computing kpt #: 11 total cpu time spent up to now is 2.6 secs Computing kpt #: 12 total cpu time spent up to now is 2.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.1 secs Computing kpt #: 15 total cpu time spent up to now is 3.3 secs Computing kpt #: 16 total cpu time spent up to now is 3.4 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.6 secs Computing kpt #: 19 total cpu time spent up to now is 3.7 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.1 secs Computing kpt #: 23 total cpu time spent up to now is 4.2 secs Computing kpt #: 24 total cpu time spent up to now is 4.3 secs Computing kpt #: 25 total cpu time spent up to now is 4.4 secs Computing kpt #: 26 total cpu time spent up to now is 4.5 secs Computing kpt #: 27 total cpu time spent up to now is 4.6 secs Computing kpt #: 28 total cpu time spent up to now is 4.7 secs Computing kpt #: 29 total cpu time spent up to now is 4.8 secs Computing kpt #: 30 total cpu time spent up to now is 4.9 secs Computing kpt #: 31 total cpu time spent up to now is 5.0 secs Computing kpt #: 32 total cpu time spent up to now is 5.1 secs Computing kpt #: 33 total cpu time spent up to now is 5.2 secs Computing kpt #: 34 total cpu time spent up to now is 5.3 secs Computing kpt #: 35 total cpu time spent up to now is 5.3 secs Computing kpt #: 36 total cpu time spent up to now is 5.4 secs Computing kpt #: 37 total cpu time spent up to now is 5.5 secs Computing kpt #: 38 total cpu time spent up to now is 5.6 secs Computing kpt #: 39 total cpu time spent up to now is 5.7 secs Computing kpt #: 40 total cpu time spent up to now is 5.8 secs Computing kpt #: 41 total cpu time spent up to now is 5.9 secs Computing kpt #: 42 total cpu time spent up to now is 6.0 secs Computing kpt #: 43 total cpu time spent up to now is 6.1 secs Computing kpt #: 44 total cpu time spent up to now is 6.2 secs Computing kpt #: 45 total cpu time spent up to now is 6.3 secs Computing kpt #: 46 total cpu time spent up to now is 6.4 secs Computing kpt #: 47 total cpu time spent up to now is 6.5 secs Computing kpt #: 48 total cpu time spent up to now is 6.6 secs Computing kpt #: 49 total cpu time spent up to now is 6.7 secs Computing kpt #: 50 total cpu time spent up to now is 6.8 secs Computing kpt #: 51 total cpu time spent up to now is 6.8 secs Computing kpt #: 52 total cpu time spent up to now is 6.9 secs Computing kpt #: 53 total cpu time spent up to now is 7.0 secs Computing kpt #: 54 total cpu time spent up to now is 7.1 secs Computing kpt #: 55 total cpu time spent up to now is 7.2 secs Computing kpt #: 56 total cpu time spent up to now is 7.3 secs Computing kpt #: 57 total cpu time spent up to now is 7.4 secs Computing kpt #: 58 total cpu time spent up to now is 7.5 secs Computing kpt #: 59 total cpu time spent up to now is 7.6 secs Computing kpt #: 60 total cpu time spent up to now is 7.7 secs Computing kpt #: 61 total cpu time spent up to now is 7.8 secs Computing kpt #: 62 total cpu time spent up to now is 7.9 secs Computing kpt #: 63 total cpu time spent up to now is 8.0 secs Computing kpt #: 64 total cpu time spent up to now is 8.1 secs Computing kpt #: 65 total cpu time spent up to now is 8.2 secs Computing kpt #: 66 total cpu time spent up to now is 8.3 secs Computing kpt #: 67 total cpu time spent up to now is 8.4 secs Computing kpt #: 68 total cpu time spent up to now is 8.5 secs Computing kpt #: 69 total cpu time spent up to now is 8.6 secs Computing kpt #: 70 total cpu time spent up to now is 8.7 secs Computing kpt #: 71 total cpu time spent up to now is 8.8 secs Computing kpt #: 72 total cpu time spent up to now is 8.9 secs Computing kpt #: 73 total cpu time spent up to now is 9.0 secs Computing kpt #: 74 total cpu time spent up to now is 9.0 secs Computing kpt #: 75 total cpu time spent up to now is 9.1 secs Computing kpt #: 76 total cpu time spent up to now is 9.2 secs Computing kpt #: 77 total cpu time spent up to now is 9.3 secs Computing kpt #: 78 total cpu time spent up to now is 9.4 secs Computing kpt #: 79 total cpu time spent up to now is 9.5 secs Computing kpt #: 80 total cpu time spent up to now is 9.6 secs Computing kpt #: 81 total cpu time spent up to now is 9.7 secs Computing kpt #: 82 total cpu time spent up to now is 9.8 secs Computing kpt #: 83 total cpu time spent up to now is 9.9 secs Computing kpt #: 84 total cpu time spent up to now is 10.0 secs Computing kpt #: 85 total cpu time spent up to now is 10.0 secs Computing kpt #: 86 total cpu time spent up to now is 10.1 secs Computing kpt #: 87 total cpu time spent up to now is 10.2 secs Computing kpt #: 88 total cpu time spent up to now is 10.3 secs Computing kpt #: 89 total cpu time spent up to now is 10.4 secs Computing kpt #: 90 total cpu time spent up to now is 10.5 secs Computing kpt #: 91 total cpu time spent up to now is 10.6 secs Computing kpt #: 92 total cpu time spent up to now is 10.7 secs Computing kpt #: 93 total cpu time spent up to now is 10.8 secs Computing kpt #: 94 total cpu time spent up to now is 10.9 secs Computing kpt #: 95 total cpu time spent up to now is 11.0 secs Computing kpt #: 96 total cpu time spent up to now is 11.1 secs Computing kpt #: 97 total cpu time spent up to now is 11.2 secs Computing kpt #: 98 total cpu time spent up to now is 11.3 secs Computing kpt #: 99 total cpu time spent up to now is 11.4 secs Computing kpt #: 100 total cpu time spent up to now is 11.4 secs Computing kpt #: 101 total cpu time spent up to now is 11.5 secs Computing kpt #: 102 total cpu time spent up to now is 11.6 secs Computing kpt #: 103 total cpu time spent up to now is 11.7 secs Computing kpt #: 104 total cpu time spent up to now is 11.8 secs Computing kpt #: 105 total cpu time spent up to now is 11.9 secs Computing kpt #: 106 total cpu time spent up to now is 12.0 secs Computing kpt #: 107 total cpu time spent up to now is 12.1 secs Computing kpt #: 108 total cpu time spent up to now is 12.2 secs Computing kpt #: 109 total cpu time spent up to now is 12.3 secs Computing kpt #: 110 total cpu time spent up to now is 12.4 secs Computing kpt #: 111 total cpu time spent up to now is 12.6 secs Computing kpt #: 112 total cpu time spent up to now is 12.7 secs Computing kpt #: 113 total cpu time spent up to now is 12.8 secs Computing kpt #: 114 total cpu time spent up to now is 12.9 secs Computing kpt #: 115 total cpu time spent up to now is 13.0 secs Computing kpt #: 116 total cpu time spent up to now is 13.1 secs Computing kpt #: 117 total cpu time spent up to now is 13.2 secs Computing kpt #: 118 total cpu time spent up to now is 13.3 secs Computing kpt #: 119 total cpu time spent up to now is 13.5 secs Computing kpt #: 120 total cpu time spent up to now is 13.6 secs Computing kpt #: 121 total cpu time spent up to now is 13.8 secs Computing kpt #: 122 total cpu time spent up to now is 14.0 secs Computing kpt #: 123 total cpu time spent up to now is 14.1 secs Computing kpt #: 124 total cpu time spent up to now is 14.2 secs Computing kpt #: 125 total cpu time spent up to now is 14.4 secs Computing kpt #: 126 total cpu time spent up to now is 14.6 secs Computing kpt #: 127 total cpu time spent up to now is 14.7 secs Computing kpt #: 128 total cpu time spent up to now is 14.9 secs Computing kpt #: 129 total cpu time spent up to now is 15.1 secs Computing kpt #: 130 total cpu time spent up to now is 15.2 secs Computing kpt #: 131 total cpu time spent up to now is 15.4 secs Computing kpt #: 132 total cpu time spent up to now is 15.5 secs Computing kpt #: 133 total cpu time spent up to now is 15.7 secs Computing kpt #: 134 total cpu time spent up to now is 15.8 secs Computing kpt #: 135 total cpu time spent up to now is 15.9 secs Computing kpt #: 136 total cpu time spent up to now is 16.1 secs Computing kpt #: 137 total cpu time spent up to now is 16.2 secs Computing kpt #: 138 total cpu time spent up to now is 16.3 secs Computing kpt #: 139 total cpu time spent up to now is 16.5 secs Computing kpt #: 140 total cpu time spent up to now is 16.6 secs Computing kpt #: 141 total cpu time spent up to now is 16.8 secs Computing kpt #: 142 total cpu time spent up to now is 17.1 secs Computing kpt #: 143 total cpu time spent up to now is 17.3 secs Computing kpt #: 144 total cpu time spent up to now is 17.5 secs Computing kpt #: 145 total cpu time spent up to now is 17.7 secs Computing kpt #: 146 total cpu time spent up to now is 17.9 secs Computing kpt #: 147 total cpu time spent up to now is 18.1 secs Computing kpt #: 148 total cpu time spent up to now is 18.2 secs Computing kpt #: 149 total cpu time spent up to now is 18.4 secs Computing kpt #: 150 total cpu time spent up to now is 18.6 secs Computing kpt #: 151 total cpu time spent up to now is 18.8 secs Computing kpt #: 152 total cpu time spent up to now is 19.1 secs Computing kpt #: 153 total cpu time spent up to now is 19.2 secs Computing kpt #: 154 total cpu time spent up to now is 19.4 secs Computing kpt #: 155 total cpu time spent up to now is 19.5 secs Computing kpt #: 156 total cpu time spent up to now is 19.7 secs Computing kpt #: 157 total cpu time spent up to now is 19.8 secs Computing kpt #: 158 total cpu time spent up to now is 20.0 secs Computing kpt #: 159 total cpu time spent up to now is 20.2 secs Computing kpt #: 160 total cpu time spent up to now is 20.3 secs Computing kpt #: 161 total cpu time spent up to now is 20.5 secs Computing kpt #: 162 total cpu time spent up to now is 20.6 secs Computing kpt #: 163 total cpu time spent up to now is 20.8 secs Computing kpt #: 164 total cpu time spent up to now is 20.9 secs Computing kpt #: 165 total cpu time spent up to now is 21.1 secs Computing kpt #: 166 total cpu time spent up to now is 21.2 secs Computing kpt #: 167 total cpu time spent up to now is 21.4 secs Computing kpt #: 168 total cpu time spent up to now is 21.5 secs Computing kpt #: 169 total cpu time spent up to now is 21.6 secs Computing kpt #: 170 total cpu time spent up to now is 21.7 secs Computing kpt #: 171 total cpu time spent up to now is 21.8 secs Computing kpt #: 172 total cpu time spent up to now is 21.9 secs Computing kpt #: 173 total cpu time spent up to now is 22.0 secs Computing kpt #: 174 total cpu time spent up to now is 22.0 secs Computing kpt #: 175 total cpu time spent up to now is 22.1 secs Computing kpt #: 176 total cpu time spent up to now is 22.2 secs Computing kpt #: 177 total cpu time spent up to now is 22.3 secs Computing kpt #: 178 total cpu time spent up to now is 22.4 secs Computing kpt #: 179 total cpu time spent up to now is 22.5 secs Computing kpt #: 180 total cpu time spent up to now is 22.6 secs Computing kpt #: 181 total cpu time spent up to now is 22.7 secs Computing kpt #: 182 total cpu time spent up to now is 22.8 secs Computing kpt #: 183 total cpu time spent up to now is 22.8 secs Computing kpt #: 184 total cpu time spent up to now is 22.9 secs Computing kpt #: 185 total cpu time spent up to now is 23.0 secs Computing kpt #: 186 total cpu time spent up to now is 23.1 secs Computing kpt #: 187 total cpu time spent up to now is 23.2 secs Computing kpt #: 188 total cpu time spent up to now is 23.3 secs Computing kpt #: 189 total cpu time spent up to now is 23.4 secs Computing kpt #: 190 total cpu time spent up to now is 23.5 secs Computing kpt #: 191 total cpu time spent up to now is 23.6 secs Computing kpt #: 192 total cpu time spent up to now is 23.6 secs Computing kpt #: 193 total cpu time spent up to now is 23.7 secs Computing kpt #: 194 total cpu time spent up to now is 23.8 secs Computing kpt #: 195 total cpu time spent up to now is 23.9 secs Computing kpt #: 196 total cpu time spent up to now is 24.0 secs Computing kpt #: 197 total cpu time spent up to now is 24.1 secs Computing kpt #: 198 total cpu time spent up to now is 24.2 secs Computing kpt #: 199 total cpu time spent up to now is 24.3 secs Computing kpt #: 200 total cpu time spent up to now is 24.4 secs Computing kpt #: 201 total cpu time spent up to now is 24.5 secs Computing kpt #: 202 total cpu time spent up to now is 24.6 secs Computing kpt #: 203 total cpu time spent up to now is 24.7 secs Computing kpt #: 204 total cpu time spent up to now is 24.8 secs Computing kpt #: 205 total cpu time spent up to now is 24.9 secs Computing kpt #: 206 total cpu time spent up to now is 25.0 secs Computing kpt #: 207 total cpu time spent up to now is 25.1 secs Computing kpt #: 208 total cpu time spent up to now is 25.2 secs Computing kpt #: 209 total cpu time spent up to now is 25.4 secs Computing kpt #: 210 total cpu time spent up to now is 25.5 secs Computing kpt #: 211 total cpu time spent up to now is 25.7 secs Computing kpt #: 212 total cpu time spent up to now is 25.8 secs Computing kpt #: 213 total cpu time spent up to now is 26.0 secs Computing kpt #: 214 total cpu time spent up to now is 26.1 secs Computing kpt #: 215 total cpu time spent up to now is 26.2 secs Computing kpt #: 216 total cpu time spent up to now is 26.3 secs Computing kpt #: 217 total cpu time spent up to now is 26.5 secs Computing kpt #: 218 total cpu time spent up to now is 26.6 secs Computing kpt #: 219 total cpu time spent up to now is 26.7 secs Computing kpt #: 220 total cpu time spent up to now is 26.8 secs Computing kpt #: 221 total cpu time spent up to now is 27.0 secs Computing kpt #: 222 total cpu time spent up to now is 27.1 secs Computing kpt #: 223 total cpu time spent up to now is 27.2 secs Computing kpt #: 224 total cpu time spent up to now is 27.4 secs Computing kpt #: 225 total cpu time spent up to now is 27.5 secs Computing kpt #: 226 total cpu time spent up to now is 27.6 secs Computing kpt #: 227 total cpu time spent up to now is 27.8 secs Computing kpt #: 228 total cpu time spent up to now is 28.0 secs Computing kpt #: 229 total cpu time spent up to now is 28.1 secs Computing kpt #: 230 total cpu time spent up to now is 28.3 secs Computing kpt #: 231 total cpu time spent up to now is 28.5 secs Computing kpt #: 232 total cpu time spent up to now is 28.7 secs Computing kpt #: 233 total cpu time spent up to now is 28.9 secs Computing kpt #: 234 total cpu time spent up to now is 29.1 secs Computing kpt #: 235 total cpu time spent up to now is 29.3 secs Computing kpt #: 236 total cpu time spent up to now is 29.5 secs Computing kpt #: 237 total cpu time spent up to now is 29.6 secs Computing kpt #: 238 total cpu time spent up to now is 29.8 secs Computing kpt #: 239 total cpu time spent up to now is 30.0 secs Computing kpt #: 240 total cpu time spent up to now is 30.1 secs Computing kpt #: 241 total cpu time spent up to now is 30.3 secs Computing kpt #: 242 total cpu time spent up to now is 30.4 secs Computing kpt #: 243 total cpu time spent up to now is 30.5 secs Computing kpt #: 244 total cpu time spent up to now is 30.6 secs Computing kpt #: 245 total cpu time spent up to now is 30.8 secs Computing kpt #: 246 total cpu time spent up to now is 30.9 secs Computing kpt #: 247 total cpu time spent up to now is 31.1 secs Computing kpt #: 248 total cpu time spent up to now is 31.2 secs Computing kpt #: 249 total cpu time spent up to now is 31.4 secs Computing kpt #: 250 total cpu time spent up to now is 31.5 secs Computing kpt #: 251 total cpu time spent up to now is 31.7 secs Computing kpt #: 252 total cpu time spent up to now is 32.0 secs Computing kpt #: 253 total cpu time spent up to now is 32.2 secs Computing kpt #: 254 total cpu time spent up to now is 32.4 secs Computing kpt #: 255 total cpu time spent up to now is 32.5 secs Computing kpt #: 256 total cpu time spent up to now is 32.7 secs Computing kpt #: 257 total cpu time spent up to now is 32.8 secs Computing kpt #: 258 total cpu time spent up to now is 32.9 secs Computing kpt #: 259 total cpu time spent up to now is 33.1 secs Computing kpt #: 260 total cpu time spent up to now is 33.2 secs Computing kpt #: 261 total cpu time spent up to now is 33.3 secs Computing kpt #: 262 total cpu time spent up to now is 33.4 secs Computing kpt #: 263 total cpu time spent up to now is 33.5 secs Computing kpt #: 264 total cpu time spent up to now is 33.6 secs Computing kpt #: 265 total cpu time spent up to now is 33.8 secs Computing kpt #: 266 total cpu time spent up to now is 33.9 secs Computing kpt #: 267 total cpu time spent up to now is 34.0 secs Computing kpt #: 268 total cpu time spent up to now is 34.1 secs Computing kpt #: 269 total cpu time spent up to now is 34.2 secs Computing kpt #: 270 total cpu time spent up to now is 34.5 secs Computing kpt #: 271 total cpu time spent up to now is 34.7 secs Computing kpt #: 272 total cpu time spent up to now is 34.9 secs Computing kpt #: 273 total cpu time spent up to now is 35.0 secs Computing kpt #: 274 total cpu time spent up to now is 35.1 secs Computing kpt #: 275 total cpu time spent up to now is 35.3 secs Computing kpt #: 276 total cpu time spent up to now is 35.4 secs Computing kpt #: 277 total cpu time spent up to now is 35.5 secs Computing kpt #: 278 total cpu time spent up to now is 35.6 secs Computing kpt #: 279 total cpu time spent up to now is 35.7 secs Computing kpt #: 280 total cpu time spent up to now is 35.8 secs Computing kpt #: 281 total cpu time spent up to now is 35.9 secs Computing kpt #: 282 total cpu time spent up to now is 36.0 secs Computing kpt #: 283 total cpu time spent up to now is 36.1 secs Computing kpt #: 284 total cpu time spent up to now is 36.3 secs Computing kpt #: 285 total cpu time spent up to now is 36.4 secs Computing kpt #: 286 total cpu time spent up to now is 36.5 secs Computing kpt #: 287 total cpu time spent up to now is 36.6 secs Computing kpt #: 288 total cpu time spent up to now is 36.7 secs Computing kpt #: 289 total cpu time spent up to now is 36.8 secs Computing kpt #: 290 total cpu time spent up to now is 36.9 secs Computing kpt #: 291 total cpu time spent up to now is 37.0 secs Computing kpt #: 292 total cpu time spent up to now is 37.2 secs Computing kpt #: 293 total cpu time spent up to now is 37.4 secs Computing kpt #: 294 total cpu time spent up to now is 37.5 secs Computing kpt #: 295 total cpu time spent up to now is 37.6 secs Computing kpt #: 296 total cpu time spent up to now is 37.7 secs Computing kpt #: 297 total cpu time spent up to now is 37.9 secs Computing kpt #: 298 total cpu time spent up to now is 38.0 secs Computing kpt #: 299 total cpu time spent up to now is 38.1 secs Computing kpt #: 300 total cpu time spent up to now is 38.2 secs Computing kpt #: 301 total cpu time spent up to now is 38.3 secs Computing kpt #: 302 total cpu time spent up to now is 38.4 secs Computing kpt #: 303 total cpu time spent up to now is 38.5 secs Computing kpt #: 304 total cpu time spent up to now is 38.5 secs Computing kpt #: 305 total cpu time spent up to now is 38.6 secs Computing kpt #: 306 total cpu time spent up to now is 38.7 secs Computing kpt #: 307 total cpu time spent up to now is 38.8 secs Computing kpt #: 308 total cpu time spent up to now is 38.9 secs Computing kpt #: 309 total cpu time spent up to now is 39.0 secs Computing kpt #: 310 total cpu time spent up to now is 39.1 secs Computing kpt #: 311 total cpu time spent up to now is 39.2 secs Computing kpt #: 312 total cpu time spent up to now is 39.3 secs Computing kpt #: 313 total cpu time spent up to now is 39.4 secs Computing kpt #: 314 total cpu time spent up to now is 39.5 secs Computing kpt #: 315 total cpu time spent up to now is 39.5 secs Computing kpt #: 316 total cpu time spent up to now is 39.6 secs Computing kpt #: 317 total cpu time spent up to now is 39.7 secs Computing kpt #: 318 total cpu time spent up to now is 39.8 secs Computing kpt #: 319 total cpu time spent up to now is 40.0 secs Computing kpt #: 320 total cpu time spent up to now is 40.2 secs Computing kpt #: 321 total cpu time spent up to now is 40.4 secs Computing kpt #: 322 total cpu time spent up to now is 40.5 secs Computing kpt #: 323 total cpu time spent up to now is 40.7 secs Computing kpt #: 324 total cpu time spent up to now is 40.8 secs Computing kpt #: 325 total cpu time spent up to now is 40.9 secs Computing kpt #: 326 total cpu time spent up to now is 41.1 secs Computing kpt #: 327 total cpu time spent up to now is 41.2 secs Computing kpt #: 328 total cpu time spent up to now is 41.3 secs Computing kpt #: 329 total cpu time spent up to now is 41.4 secs Computing kpt #: 330 total cpu time spent up to now is 41.6 secs Computing kpt #: 331 total cpu time spent up to now is 41.7 secs Computing kpt #: 332 total cpu time spent up to now is 41.8 secs Computing kpt #: 333 total cpu time spent up to now is 41.9 secs Computing kpt #: 334 total cpu time spent up to now is 42.1 secs Computing kpt #: 335 total cpu time spent up to now is 42.2 secs Computing kpt #: 336 total cpu time spent up to now is 42.3 secs Computing kpt #: 337 total cpu time spent up to now is 42.5 secs Computing kpt #: 338 total cpu time spent up to now is 42.7 secs Computing kpt #: 339 total cpu time spent up to now is 42.8 secs Computing kpt #: 340 total cpu time spent up to now is 43.0 secs Computing kpt #: 341 total cpu time spent up to now is 43.1 secs Computing kpt #: 342 total cpu time spent up to now is 43.2 secs Computing kpt #: 343 total cpu time spent up to now is 43.3 secs Computing kpt #: 344 total cpu time spent up to now is 43.5 secs Computing kpt #: 345 total cpu time spent up to now is 43.6 secs Computing kpt #: 346 total cpu time spent up to now is 43.7 secs Computing kpt #: 347 total cpu time spent up to now is 43.8 secs Computing kpt #: 348 total cpu time spent up to now is 43.9 secs Computing kpt #: 349 total cpu time spent up to now is 44.0 secs Computing kpt #: 350 total cpu time spent up to now is 44.1 secs Computing kpt #: 351 total cpu time spent up to now is 44.2 secs Computing kpt #: 352 total cpu time spent up to now is 44.3 secs Computing kpt #: 353 total cpu time spent up to now is 44.4 secs Computing kpt #: 354 total cpu time spent up to now is 44.4 secs Computing kpt #: 355 total cpu time spent up to now is 44.5 secs Computing kpt #: 356 total cpu time spent up to now is 44.6 secs Computing kpt #: 357 total cpu time spent up to now is 44.7 secs Computing kpt #: 358 total cpu time spent up to now is 44.8 secs Computing kpt #: 359 total cpu time spent up to now is 44.9 secs Computing kpt #: 360 total cpu time spent up to now is 45.0 secs Computing kpt #: 361 total cpu time spent up to now is 45.1 secs Computing kpt #: 362 total cpu time spent up to now is 45.2 secs Computing kpt #: 363 total cpu time spent up to now is 45.3 secs Computing kpt #: 364 total cpu time spent up to now is 45.4 secs Computing kpt #: 365 total cpu time spent up to now is 45.5 secs Computing kpt #: 366 total cpu time spent up to now is 45.6 secs Computing kpt #: 367 total cpu time spent up to now is 45.7 secs Computing kpt #: 368 total cpu time spent up to now is 45.8 secs Computing kpt #: 369 total cpu time spent up to now is 45.9 secs Computing kpt #: 370 total cpu time spent up to now is 45.9 secs Computing kpt #: 371 total cpu time spent up to now is 46.0 secs Computing kpt #: 372 total cpu time spent up to now is 46.1 secs Computing kpt #: 373 total cpu time spent up to now is 46.2 secs Computing kpt #: 374 total cpu time spent up to now is 46.3 secs Computing kpt #: 375 total cpu time spent up to now is 46.4 secs Computing kpt #: 376 total cpu time spent up to now is 46.5 secs Computing kpt #: 377 total cpu time spent up to now is 46.6 secs Computing kpt #: 378 total cpu time spent up to now is 46.7 secs Computing kpt #: 379 total cpu time spent up to now is 46.8 secs Computing kpt #: 380 total cpu time spent up to now is 46.9 secs Computing kpt #: 381 total cpu time spent up to now is 47.0 secs Computing kpt #: 382 total cpu time spent up to now is 47.1 secs Computing kpt #: 383 total cpu time spent up to now is 47.2 secs Computing kpt #: 384 total cpu time spent up to now is 47.3 secs Computing kpt #: 385 total cpu time spent up to now is 47.3 secs Computing kpt #: 386 total cpu time spent up to now is 47.4 secs Computing kpt #: 387 total cpu time spent up to now is 47.6 secs Computing kpt #: 388 total cpu time spent up to now is 47.7 secs Computing kpt #: 389 total cpu time spent up to now is 47.8 secs Computing kpt #: 390 total cpu time spent up to now is 47.9 secs Computing kpt #: 391 total cpu time spent up to now is 48.0 secs Computing kpt #: 392 total cpu time spent up to now is 48.1 secs Computing kpt #: 393 total cpu time spent up to now is 48.2 secs Computing kpt #: 394 total cpu time spent up to now is 48.3 secs Computing kpt #: 395 total cpu time spent up to now is 48.4 secs Computing kpt #: 396 total cpu time spent up to now is 48.5 secs Computing kpt #: 397 total cpu time spent up to now is 48.6 secs Computing kpt #: 398 total cpu time spent up to now is 48.8 secs Computing kpt #: 399 total cpu time spent up to now is 48.9 secs Computing kpt #: 400 total cpu time spent up to now is 49.0 secs Computing kpt #: 401 total cpu time spent up to now is 49.1 secs Computing kpt #: 402 total cpu time spent up to now is 49.2 secs Computing kpt #: 403 total cpu time spent up to now is 49.4 secs Computing kpt #: 404 total cpu time spent up to now is 49.5 secs Computing kpt #: 405 total cpu time spent up to now is 49.6 secs Computing kpt #: 406 total cpu time spent up to now is 49.7 secs Computing kpt #: 407 total cpu time spent up to now is 49.9 secs Computing kpt #: 408 total cpu time spent up to now is 50.0 secs Computing kpt #: 409 total cpu time spent up to now is 50.1 secs Computing kpt #: 410 total cpu time spent up to now is 50.3 secs Computing kpt #: 411 total cpu time spent up to now is 50.4 secs Computing kpt #: 412 total cpu time spent up to now is 50.5 secs Computing kpt #: 413 total cpu time spent up to now is 50.7 secs Computing kpt #: 414 total cpu time spent up to now is 50.8 secs Computing kpt #: 415 total cpu time spent up to now is 50.9 secs Computing kpt #: 416 total cpu time spent up to now is 51.0 secs Computing kpt #: 417 total cpu time spent up to now is 51.1 secs Computing kpt #: 418 total cpu time spent up to now is 51.3 secs ethr = 8.33E-08, avg # of iterations = 16.2 total cpu time spent up to now is 51.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2336 -0.2336 6.0273 6.0273 6.0697 6.0697 6.5725 6.5725 10.8063 10.8063 10.8732 10.8732 10.9225 10.9225 13.0518 13.0518 k = 0.0104 0.0060-0.0000 ( 3387 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2321 -0.2321 6.0265 6.0265 6.0691 6.0691 6.5727 6.5727 10.7556 10.7556 10.8462 10.8462 11.0017 11.0017 13.0411 13.0411 k = 0.0208 0.0120-0.0000 ( 3391 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2275 -0.2275 6.0229 6.0229 6.0680 6.0680 6.5733 6.5733 10.6579 10.6579 10.8401 10.8401 11.1099 11.1099 13.0097 13.0097 k = 0.0312 0.0180-0.0000 ( 3399 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2198 -0.2198 6.0143 6.0143 6.0690 6.0690 6.5743 6.5743 10.5558 10.5558 10.8370 10.8370 11.2225 11.2225 12.9598 12.9598 k = 0.0417 0.0241-0.0000 ( 3395 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 -0.2090 -0.2090 5.9993 5.9993 6.0735 6.0735 6.5758 6.5758 10.4542 10.4542 10.8337 10.8337 11.3376 11.3376 12.8942 12.8942 k = 0.0521 0.0301-0.0000 ( 3393 PWs) bands (ev): -91.5786 -91.5786 -91.5643 -91.5643 -0.1952 -0.1952 5.9778 5.9778 6.0816 6.0816 6.5776 6.5776 10.3542 10.3542 10.8298 10.8298 11.4546 11.4546 12.8160 12.8160 k = 0.0625 0.0361-0.0000 ( 3397 PWs) bands (ev): -91.5786 -91.5786 -91.5643 -91.5643 -0.1783 -0.1783 5.9507 5.9507 6.0927 6.0927 6.5797 6.5797 10.2561 10.2561 10.8252 10.8252 11.5732 11.5732 12.7279 12.7279 k = 0.0729 0.0421-0.0000 ( 3398 PWs) bands (ev): -91.5785 -91.5785 -91.5644 -91.5644 -0.1585 -0.1585 5.9183 5.9183 6.1065 6.1065 6.5822 6.5822 10.1600 10.1600 10.8199 10.8199 11.6933 11.6933 12.6325 12.6325 k = 0.0833 0.0481-0.0000 ( 3394 PWs) bands (ev): -91.5785 -91.5785 -91.5644 -91.5644 -0.1356 -0.1356 5.8813 5.8813 6.1228 6.1228 6.5850 6.5850 10.0660 10.0660 10.8139 10.8139 11.8147 11.8147 12.5318 12.5318 k = 0.0938 0.0541-0.0000 ( 3394 PWs) bands (ev): -91.5784 -91.5784 -91.5645 -91.5645 -0.1097 -0.1097 5.8398 5.8398 6.1413 6.1413 6.5879 6.5879 9.9741 9.9741 10.8072 10.8072 11.9370 11.9370 12.4276 12.4276 k = 0.1042 0.0601-0.0000 ( 3398 PWs) bands (ev): -91.5783 -91.5783 -91.5645 -91.5645 -0.0809 -0.0809 5.7943 5.7943 6.1620 6.1620 6.5910 6.5910 9.8845 9.8845 10.7998 10.7998 12.0598 12.0598 12.3218 12.3218 k = 0.1146 0.0662-0.0000 ( 3398 PWs) bands (ev): -91.5783 -91.5783 -91.5646 -91.5646 -0.0492 -0.0492 5.7450 5.7450 6.1849 6.1849 6.5941 6.5941 9.7970 9.7970 10.7918 10.7918 12.1726 12.1726 12.2253 12.2254 k = 0.1250 0.0722-0.0000 ( 3398 PWs) bands (ev): -91.5782 -91.5782 -91.5647 -91.5647 -0.0145 -0.0145 5.6922 5.6922 6.2098 6.2098 6.5971 6.5971 9.7119 9.7119 10.7832 10.7832 12.1016 12.1016 12.3001 12.3001 k = 0.1354 0.0782-0.0000 ( 3400 PWs) bands (ev): -91.5781 -91.5781 -91.5648 -91.5648 0.0229 0.0229 5.6363 5.6363 6.2367 6.2367 6.5998 6.5998 9.6290 9.6290 10.7741 10.7741 11.9958 11.9958 12.2209 12.2209 k = 0.1458 0.0842-0.0000 ( 3402 PWs) bands (ev): -91.5780 -91.5780 -91.5648 -91.5648 0.0632 0.0632 5.5774 5.5774 6.2654 6.2654 6.6022 6.6022 9.5484 9.5484 10.7644 10.7644 11.8906 11.8906 12.1276 12.1276 k = 0.1562 0.0902-0.0000 ( 3398 PWs) bands (ev): -91.5779 -91.5779 -91.5649 -91.5649 0.1063 0.1063 5.5159 5.5159 6.2960 6.2960 6.6042 6.6042 9.4702 9.4702 10.7543 10.7543 11.7872 11.7872 12.0348 12.0348 k = 0.1667 0.0962-0.0000 ( 3390 PWs) bands (ev): -91.5778 -91.5778 -91.5650 -91.5650 0.1521 0.1521 5.4521 5.4521 6.3284 6.3284 6.6055 6.6055 9.3942 9.3942 10.7438 10.7438 11.6863 11.6863 11.9432 11.9432 k = 0.1771 0.1022-0.0000 ( 3386 PWs) bands (ev): -91.5777 -91.5777 -91.5651 -91.5651 0.2005 0.2005 5.3860 5.3860 6.3624 6.3624 6.6060 6.6060 9.3206 9.3206 10.7328 10.7328 11.5884 11.5884 11.8528 11.8528 k = 0.1875 0.1083-0.0000 ( 3380 PWs) bands (ev): -91.5776 -91.5776 -91.5653 -91.5653 0.2516 0.2516 5.3181 5.3181 6.3979 6.3979 6.6057 6.6057 9.2494 9.2494 10.7216 10.7216 11.4939 11.4939 11.7638 11.7638 k = 0.1979 0.1143-0.0000 ( 3376 PWs) bands (ev): -91.5775 -91.5775 -91.5654 -91.5654 0.3052 0.3052 5.2483 5.2483 6.4350 6.4350 6.6043 6.6043 9.1805 9.1805 10.7101 10.7101 11.4033 11.4033 11.6763 11.6763 k = 0.2083 0.1203-0.0000 ( 3380 PWs) bands (ev): -91.5774 -91.5774 -91.5655 -91.5655 0.3614 0.3614 5.1770 5.1770 6.4735 6.4735 6.6017 6.6017 9.1139 9.1139 10.6984 10.6984 11.3168 11.3168 11.5905 11.5905 k = 0.2188 0.1263-0.0000 ( 3376 PWs) bands (ev): -91.5772 -91.5772 -91.5656 -91.5656 0.4199 0.4199 5.1043 5.1043 6.5132 6.5132 6.5979 6.5979 9.0497 9.0497 10.6865 10.6865 11.2348 11.2348 11.5063 11.5063 k = 0.2292 0.1323-0.0000 ( 3388 PWs) bands (ev): -91.5771 -91.5771 -91.5658 -91.5658 0.4809 0.4809 5.0303 5.0303 6.5540 6.5540 6.5927 6.5927 8.9879 8.9879 10.6745 10.6745 11.1574 11.1574 11.4239 11.4239 k = 0.2396 0.1383-0.0000 ( 3388 PWs) bands (ev): -91.5770 -91.5770 -91.5659 -91.5659 0.5441 0.5441 4.9551 4.9551 6.5853 6.5853 6.5966 6.5966 8.9284 8.9284 10.6624 10.6624 11.0849 11.0849 11.3434 11.3434 k = 0.2500 0.1443-0.0000 ( 3388 PWs) bands (ev): -91.5768 -91.5768 -91.5660 -91.5660 0.6095 0.6095 4.8789 4.8789 6.5774 6.5774 6.6390 6.6390 8.8714 8.8714 10.6503 10.6503 11.0175 11.0175 11.2648 11.2648 k = 0.2604 0.1504-0.0000 ( 3388 PWs) bands (ev): -91.5767 -91.5767 -91.5662 -91.5662 0.6771 0.6771 4.8017 4.8017 6.5676 6.5676 6.6826 6.6826 8.8166 8.8166 10.6382 10.6382 10.9551 10.9551 11.1882 11.1882 k = 0.2708 0.1564-0.0000 ( 3390 PWs) bands (ev): -91.5765 -91.5765 -91.5663 -91.5663 0.7467 0.7467 4.7236 4.7236 6.5562 6.5562 6.7268 6.7268 8.7643 8.7643 10.6262 10.6262 10.8978 10.8978 11.1137 11.1137 k = 0.2812 0.1624-0.0000 ( 3386 PWs) bands (ev): -91.5764 -91.5764 -91.5665 -91.5665 0.8182 0.8182 4.6447 4.6447 6.5433 6.5433 6.7715 6.7715 8.7143 8.7143 10.6142 10.6142 10.8456 10.8456 11.0416 11.0416 k = 0.2917 0.1684-0.0000 ( 3386 PWs) bands (ev): -91.5762 -91.5762 -91.5666 -91.5666 0.8916 0.8916 4.5650 4.5650 6.5289 6.5289 6.8165 6.8165 8.6667 8.6667 10.6024 10.6024 10.7982 10.7982 10.9721 10.9721 k = 0.3021 0.1744-0.0000 ( 3386 PWs) bands (ev): -91.5761 -91.5761 -91.5668 -91.5668 0.9668 0.9668 4.4847 4.4847 6.5131 6.5131 6.8617 6.8617 8.6214 8.6214 10.5907 10.5907 10.7553 10.7553 10.9056 10.9056 k = 0.3125 0.1804-0.0000 ( 3386 PWs) bands (ev): -91.5759 -91.5759 -91.5669 -91.5669 1.0435 1.0435 4.4037 4.4037 6.4962 6.4962 6.9067 6.9067 8.5785 8.5785 10.5791 10.5791 10.7161 10.7161 10.8427 10.8427 k = 0.3229 0.1864-0.0000 ( 3390 PWs) bands (ev): -91.5758 -91.5758 -91.5671 -91.5671 1.1217 1.1217 4.3221 4.3221 6.4782 6.4782 6.9516 6.9516 8.5380 8.5380 10.5676 10.5676 10.6794 10.6794 10.7849 10.7849 k = 0.3333 0.1925-0.0000 ( 3384 PWs) bands (ev): -91.5756 -91.5756 -91.5672 -91.5672 1.2013 1.2013 4.2400 4.2400 6.4593 6.4593 6.9959 6.9959 8.4997 8.4997 10.5559 10.5559 10.6430 10.6430 10.7343 10.7343 k = 0.3438 0.1985-0.0000 ( 3380 PWs) bands (ev): -91.5754 -91.5754 -91.5674 -91.5674 1.2821 1.2821 4.1575 4.1575 6.4399 6.4399 7.0395 7.0395 8.4639 8.4639 10.5431 10.5431 10.6046 10.6046 10.6940 10.6940 k = 0.3542 0.2045-0.0000 ( 3370 PWs) bands (ev): -91.5753 -91.5753 -91.5676 -91.5676 1.3639 1.3639 4.0745 4.0745 6.4200 6.4200 7.0822 7.0822 8.4304 8.4304 10.5257 10.5257 10.5672 10.5672 10.6645 10.6645 k = 0.3646 0.2105-0.0000 ( 3380 PWs) bands (ev): -91.5751 -91.5751 -91.5677 -91.5677 1.4466 1.4466 3.9913 3.9913 6.4000 6.4000 7.1237 7.1237 8.3992 8.3992 10.4943 10.4943 10.5421 10.5421 10.6436 10.6436 k = 0.3750 0.2165-0.0000 ( 3384 PWs) bands (ev): -91.5750 -91.5750 -91.5679 -91.5679 1.5298 1.5298 3.9079 3.9079 6.3802 6.3802 7.1638 7.1638 8.3703 8.3703 10.4521 10.4521 10.5283 10.5283 10.6289 10.6289 k = 0.3854 0.2225-0.0000 ( 3384 PWs) bands (ev): -91.5748 -91.5748 -91.5680 -91.5680 1.6134 1.6134 3.8245 3.8245 6.3608 6.3608 7.2022 7.2022 8.3438 8.3438 10.4082 10.4082 10.5184 10.5184 10.6186 10.6186 k = 0.3958 0.2285-0.0000 ( 3376 PWs) bands (ev): -91.5747 -91.5747 -91.5682 -91.5682 1.6970 1.6970 3.7415 3.7415 6.3420 6.3420 7.2385 7.2385 8.3196 8.3196 10.3657 10.3657 10.5101 10.5101 10.6116 10.6116 k = 0.4062 0.2345-0.0000 ( 3382 PWs) bands (ev): -91.5745 -91.5745 -91.5683 -91.5683 1.7803 1.7803 3.6590 3.6590 6.3242 6.3242 7.2726 7.2726 8.2977 8.2977 10.3257 10.3257 10.5029 10.5029 10.6071 10.6071 k = 0.4167 0.2406-0.0000 ( 3382 PWs) bands (ev): -91.5744 -91.5744 -91.5684 -91.5684 1.8626 1.8626 3.5775 3.5775 6.3076 6.3076 7.3041 7.3041 8.2782 8.2782 10.2888 10.2888 10.4965 10.4965 10.6046 10.6046 k = 0.4271 0.2466-0.0000 ( 3382 PWs) bands (ev): -91.5743 -91.5743 -91.5686 -91.5686 1.9433 1.9433 3.4978 3.4978 6.2923 6.2923 7.3327 7.3327 8.2609 8.2609 10.2554 10.2554 10.4909 10.4909 10.6036 10.6036 k = 0.4375 0.2526-0.0000 ( 3382 PWs) bands (ev): -91.5742 -91.5742 -91.5687 -91.5687 2.0215 2.0215 3.4205 3.4205 6.2787 6.2787 7.3582 7.3582 8.2460 8.2460 10.2258 10.2258 10.4861 10.4861 10.6036 10.6036 k = 0.4479 0.2586-0.0000 ( 3382 PWs) bands (ev): -91.5741 -91.5741 -91.5688 -91.5688 2.0958 2.0958 3.3471 3.3471 6.2668 6.2668 7.3803 7.3803 8.2333 8.2333 10.2003 10.2003 10.4821 10.4821 10.6043 10.6043 k = 0.4583 0.2646-0.0000 ( 3378 PWs) bands (ev): -91.5740 -91.5740 -91.5689 -91.5689 2.1643 2.1643 3.2794 3.2794 6.2569 6.2569 7.3988 7.3988 8.2230 8.2230 10.1791 10.1791 10.4787 10.4787 10.6054 10.6054 k = 0.4688 0.2706-0.0000 ( 3378 PWs) bands (ev): -91.5739 -91.5739 -91.5689 -91.5689 2.2244 2.2244 3.2200 3.2200 6.2490 6.2490 7.4134 7.4134 8.2149 8.2149 10.1624 10.1624 10.4761 10.4761 10.6065 10.6065 k = 0.4792 0.2766-0.0000 ( 3374 PWs) bands (ev): -91.5739 -91.5739 -91.5690 -91.5690 2.2723 2.2723 3.1725 3.1725 6.2433 6.2433 7.4239 7.4239 8.2092 8.2092 10.1504 10.1504 10.4743 10.4743 10.6074 10.6075 k = 0.4896 0.2827-0.0000 ( 3378 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3038 2.3038 3.1413 3.1413 6.2399 6.2399 7.4303 7.4303 8.2058 8.2058 10.1431 10.1431 10.4732 10.4732 10.6081 10.6081 k = 0.5000 0.2887-0.0000 ( 3372 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3148 2.3148 3.1304 3.1304 6.2387 6.2387 7.4324 7.4324 8.2046 8.2046 10.1407 10.1407 10.4728 10.4728 10.6083 10.6083 k = 0.5000 0.2887-0.0000 ( 3372 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3148 2.3148 3.1304 3.1304 6.2387 6.2387 7.4324 7.4324 8.2046 8.2046 10.1407 10.1407 10.4728 10.4728 10.6083 10.6083 k = 0.4940 0.2990-0.0000 ( 3376 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3167 2.3167 3.1308 3.1308 6.2293 6.2293 7.4405 7.4405 8.2056 8.2056 10.1399 10.1399 10.4686 10.4686 10.6073 10.6073 k = 0.4881 0.3093-0.0000 ( 3372 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3222 2.3222 3.1320 3.1320 6.2018 6.2018 7.4640 7.4640 8.2087 8.2087 10.1377 10.1377 10.4561 10.4561 10.6042 10.6042 k = 0.4821 0.3196-0.0000 ( 3372 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3313 2.3313 3.1341 3.1341 6.1582 6.1582 7.5010 7.5010 8.2139 8.2139 10.1340 10.1340 10.4354 10.4354 10.5990 10.5990 k = 0.4762 0.3299-0.0000 ( 3368 PWs) bands (ev): -91.5738 -91.5738 -91.5691 -91.5691 2.3441 2.3441 3.1370 3.1370 6.1010 6.1010 7.5489 7.5489 8.2211 8.2211 10.1289 10.1289 10.4071 10.4071 10.5919 10.5919 k = 0.4702 0.3402-0.0000 ( 3368 PWs) bands (ev): -91.5737 -91.5737 -91.5691 -91.5691 2.3605 2.3605 3.1407 3.1407 6.0327 6.0327 7.6054 7.6054 8.2303 8.2303 10.1223 10.1223 10.3715 10.3715 10.5829 10.5829 k = 0.4643 0.3505-0.0000 ( 3372 PWs) bands (ev): -91.5737 -91.5737 -91.5691 -91.5691 2.3805 2.3805 3.1452 3.1452 5.9556 5.9556 7.6681 7.6681 8.2416 8.2416 10.1145 10.1145 10.3296 10.3296 10.5718 10.5718 k = 0.4583 0.3608-0.0000 ( 3372 PWs) bands (ev): -91.5737 -91.5737 -91.5692 -91.5692 2.4041 2.4041 3.1506 3.1506 5.8715 5.8715 7.7354 7.7354 8.2549 8.2549 10.1052 10.1052 10.2821 10.2821 10.5586 10.5586 k = 0.4524 0.3712-0.0000 ( 3376 PWs) bands (ev): -91.5736 -91.5736 -91.5692 -91.5692 2.4312 2.4312 3.1568 3.1568 5.7819 5.7819 7.8058 7.8058 8.2702 8.2702 10.0945 10.0945 10.2300 10.2300 10.5432 10.5432 k = 0.4464 0.3815-0.0000 ( 3374 PWs) bands (ev): -91.5736 -91.5736 -91.5693 -91.5693 2.4618 2.4618 3.1639 3.1639 5.6878 5.6878 7.8784 7.8784 8.2875 8.2875 10.0814 10.0814 10.1751 10.1751 10.5256 10.5256 k = 0.4405 0.3918-0.0000 ( 3370 PWs) bands (ev): -91.5735 -91.5735 -91.5693 -91.5693 2.4958 2.4958 3.1718 3.1718 5.5900 5.5900 7.9523 7.9523 8.3069 8.3069 10.0626 10.0626 10.1217 10.1217 10.5057 10.5057 k = 0.4345 0.4021-0.0000 ( 3364 PWs) bands (ev): -91.5734 -91.5734 -91.5694 -91.5694 2.5332 2.5332 3.1806 3.1806 5.4893 5.4893 8.0269 8.0269 8.3282 8.3282 10.0254 10.0254 10.0834 10.0834 10.4834 10.4834 k = 0.4286 0.4124-0.0000 ( 3360 PWs) bands (ev): -91.5733 -91.5733 -91.5695 -91.5695 2.5740 2.5740 3.1904 3.1904 5.3862 5.3862 8.1018 8.1018 8.3515 8.3515 9.9677 9.9677 10.0628 10.0628 10.4587 10.4587 k = 0.4226 0.4227-0.0000 ( 3356 PWs) bands (ev): -91.5733 -91.5733 -91.5696 -91.5696 2.6180 2.6180 3.2010 3.2010 5.2811 5.2811 8.1764 8.1764 8.3769 8.3769 9.9028 9.9028 10.0478 10.0478 10.4317 10.4317 k = 0.4167 0.4330-0.0000 ( 3354 PWs) bands (ev): -91.5732 -91.5732 -91.5697 -91.5697 2.6652 2.6652 3.2126 3.2126 5.1744 5.1744 8.2503 8.2503 8.4043 8.4043 9.8353 9.8353 10.0342 10.0342 10.4022 10.4022 k = 0.4107 0.4433-0.0000 ( 3352 PWs) bands (ev): -91.5731 -91.5731 -91.5697 -91.5697 2.7155 2.7155 3.2251 3.2251 5.0664 5.0664 8.3231 8.3231 8.4341 8.4341 9.7666 9.7666 10.0214 10.0214 10.3705 10.3705 k = 0.4048 0.4536-0.0000 ( 3352 PWs) bands (ev): -91.5730 -91.5730 -91.5698 -91.5698 2.7688 2.7688 3.2386 3.2386 4.9572 4.9572 8.3937 8.3937 8.4668 8.4668 9.6975 9.6975 10.0090 10.0090 10.3367 10.3367 k = 0.3988 0.4639-0.0000 ( 3352 PWs) bands (ev): -91.5729 -91.5729 -91.5700 -91.5700 2.8250 2.8250 3.2531 3.2531 4.8473 4.8473 8.4592 8.4592 8.5049 8.5049 9.6285 9.6285 9.9972 9.9972 10.3009 10.3009 k = 0.3929 0.4743-0.0000 ( 3356 PWs) bands (ev): -91.5728 -91.5728 -91.5701 -91.5701 2.8840 2.8840 3.2686 3.2686 4.7368 4.7368 8.5125 8.5125 8.5552 8.5552 9.5601 9.5601 9.9861 9.9861 10.2635 10.2635 k = 0.3869 0.4846-0.0000 ( 3362 PWs) bands (ev): -91.5727 -91.5727 -91.5702 -91.5702 2.9455 2.9455 3.2852 3.2852 4.6258 4.6258 8.5548 8.5548 8.6161 8.6161 9.4925 9.4925 9.9756 9.9756 10.2249 10.2249 k = 0.3810 0.4949-0.0000 ( 3358 PWs) bands (ev): -91.5725 -91.5725 -91.5703 -91.5703 3.0095 3.0095 3.3029 3.3029 4.5147 4.5147 8.5944 8.5944 8.6787 8.6787 9.4262 9.4262 9.9660 9.9660 10.1856 10.1856 k = 0.3750 0.5052-0.0000 ( 3358 PWs) bands (ev): -91.5724 -91.5724 -91.5704 -91.5704 3.0755 3.0755 3.3218 3.3218 4.4037 4.4037 8.6342 8.6342 8.7392 8.7392 9.3614 9.3614 9.9571 9.9571 10.1464 10.1464 k = 0.3690 0.5155-0.0000 ( 3358 PWs) bands (ev): -91.5723 -91.5723 -91.5706 -91.5706 3.1432 3.1432 3.3422 3.3422 4.2931 4.2931 8.6749 8.6749 8.7962 8.7962 9.2983 9.2983 9.9491 9.9491 10.1081 10.1081 k = 0.3631 0.5258-0.0000 ( 3354 PWs) bands (ev): -91.5722 -91.5722 -91.5707 -91.5707 3.2118 3.2118 3.3643 3.3643 4.1834 4.1834 8.7166 8.7166 8.8484 8.8484 9.2374 9.2374 9.9418 9.9418 10.0721 10.0721 k = 0.3571 0.5361-0.0000 ( 3350 PWs) bands (ev): -91.5720 -91.5720 -91.5708 -91.5708 3.2795 3.2795 3.3891 3.3891 4.0752 4.0752 8.7592 8.7592 8.8943 8.8943 9.1789 9.1789 9.9349 9.9349 10.0399 10.0399 k = 0.3512 0.5464-0.0000 ( 3348 PWs) bands (ev): -91.5719 -91.5719 -91.5710 -91.5710 3.3422 3.3422 3.4193 3.4193 3.9702 3.9702 8.8023 8.8023 8.9323 8.9323 9.1237 9.1237 9.9282 9.9282 10.0134 10.0134 k = 0.3452 0.5567-0.0000 ( 3348 PWs) bands (ev): -91.5717 -91.5717 -91.5711 -91.5711 3.3915 3.3915 3.4596 3.4596 3.8720 3.8720 8.8450 8.8450 8.9604 8.9604 9.0731 9.0731 9.9215 9.9215 9.9945 9.9945 k = 0.3393 0.5670-0.0000 ( 3344 PWs) bands (ev): -91.5716 -91.5716 -91.5713 -91.5713 3.4241 3.4241 3.5024 3.5024 3.7915 3.7915 8.8836 8.8836 8.9749 8.9749 9.0328 9.0328 9.9159 9.9159 9.9839 9.9839 k = 0.3333 0.5774-0.0000 ( 3348 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4394 3.4394 3.5197 3.5197 3.7571 3.7571 8.9035 8.9035 8.9749 8.9749 9.0175 9.0175 9.9135 9.9135 9.9806 9.9806 k = 0.3333 0.5774-0.0000 ( 3348 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4394 3.4394 3.5197 3.5197 3.7571 3.7571 8.9035 8.9035 8.9749 8.9749 9.0175 9.0175 9.9135 9.9135 9.9806 9.9806 k = 0.3273 0.5669-0.0000 ( 3340 PWs) bands (ev): -91.5716 -91.5716 -91.5713 -91.5713 3.4084 3.4084 3.5218 3.5218 3.7878 3.7878 8.8835 8.8835 8.9747 8.9747 9.0329 9.0329 9.9164 9.9164 9.9836 9.9836 k = 0.3212 0.5564-0.0000 ( 3344 PWs) bands (ev): -91.5717 -91.5717 -91.5711 -91.5711 3.3274 3.3274 3.5418 3.5418 3.8540 3.8540 8.8461 8.8461 8.9592 8.9592 9.0720 9.0720 9.9253 9.9253 9.9923 9.9923 k = 0.3152 0.5459-0.0000 ( 3344 PWs) bands (ev): -91.5719 -91.5719 -91.5709 -91.5709 3.2291 3.2291 3.5694 3.5694 3.9334 3.9334 8.8064 8.8064 8.9293 8.9293 9.1200 9.1200 9.9390 9.9390 10.0068 10.0068 k = 0.3091 0.5354-0.0000 ( 3344 PWs) bands (ev): -91.5721 -91.5721 -91.5708 -91.5708 3.1250 3.1250 3.6001 3.6001 4.0187 4.0187 8.7676 8.7676 8.8885 8.8885 9.1712 9.1712 9.9557 9.9557 10.0275 10.0275 k = 0.3030 0.5249-0.0000 ( 3348 PWs) bands (ev): -91.5723 -91.5723 -91.5706 -91.5706 3.0188 3.0188 3.6326 3.6326 4.1074 4.1074 8.7308 8.7308 8.8392 8.8392 9.2241 9.2241 9.9739 9.9739 10.0543 10.0543 k = 0.2970 0.5144-0.0000 ( 3350 PWs) bands (ev): -91.5724 -91.5724 -91.5704 -91.5704 2.9120 2.9120 3.6668 3.6668 4.1983 4.1983 8.6960 8.6960 8.7836 8.7836 9.2783 9.2783 9.9930 9.9930 10.0861 10.0861 k = 0.2909 0.5039-0.0000 ( 3348 PWs) bands (ev): -91.5726 -91.5726 -91.5702 -91.5702 2.8053 2.8053 3.7025 3.7025 4.2907 4.2907 8.6619 8.6619 8.7244 8.7244 9.3333 9.3333 10.0134 10.0134 10.1214 10.1214 k = 0.2848 0.4934-0.0000 ( 3344 PWs) bands (ev): -91.5728 -91.5728 -91.5701 -91.5701 2.6989 2.6989 3.7397 3.7397 4.3840 4.3840 8.6230 8.6230 8.6687 8.6687 9.3889 9.3889 10.0353 10.0353 10.1589 10.1589 k = 0.2788 0.4829-0.0000 ( 3340 PWs) bands (ev): -91.5730 -91.5730 -91.5699 -91.5699 2.5932 2.5932 3.7783 3.7783 4.4781 4.4781 8.5671 8.5671 8.6296 8.6296 9.4449 9.4449 10.0590 10.0590 10.1973 10.1973 k = 0.2727 0.4724-0.0000 ( 3346 PWs) bands (ev): -91.5731 -91.5731 -91.5697 -91.5697 2.4883 2.4883 3.8183 3.8183 4.5725 4.5725 8.4986 8.4986 8.6037 8.6037 9.5013 9.5013 10.0848 10.0848 10.2360 10.2360 k = 0.2667 0.4619-0.0000 ( 3342 PWs) bands (ev): -91.5733 -91.5733 -91.5695 -91.5695 2.3844 2.3844 3.8597 3.8597 4.6669 4.6669 8.4253 8.4253 8.5838 8.5838 9.5577 9.5577 10.1128 10.1128 10.2742 10.2742 k = 0.2606 0.4514-0.0000 ( 3346 PWs) bands (ev): -91.5735 -91.5735 -91.5693 -91.5693 2.2815 2.2815 3.9026 3.9026 4.7611 4.7611 8.3495 8.3495 8.5680 8.5680 9.6142 9.6142 10.1430 10.1430 10.3117 10.3117 k = 0.2545 0.4409-0.0000 ( 3350 PWs) bands (ev): -91.5737 -91.5737 -91.5691 -91.5691 2.1799 2.1799 3.9469 3.9469 4.8548 4.8548 8.2724 8.2724 8.5559 8.5559 9.6705 9.6705 10.1755 10.1755 10.3482 10.3482 k = 0.2485 0.4304-0.0000 ( 3352 PWs) bands (ev): -91.5739 -91.5739 -91.5690 -91.5690 2.0794 2.0794 3.9926 3.9926 4.9478 4.9478 8.1943 8.1943 8.5472 8.5472 9.7265 9.7265 10.2104 10.2104 10.3837 10.3837 k = 0.2424 0.4199-0.0000 ( 3358 PWs) bands (ev): -91.5741 -91.5741 -91.5688 -91.5688 1.9803 1.9803 4.0398 4.0398 5.0396 5.0396 8.1157 8.1157 8.5420 8.5420 9.7821 9.7821 10.2476 10.2476 10.4182 10.4182 k = 0.2364 0.4094-0.0000 ( 3366 PWs) bands (ev): -91.5743 -91.5743 -91.5686 -91.5686 1.8826 1.8826 4.0883 4.0883 5.1302 5.1302 8.0371 8.0371 8.5401 8.5401 9.8371 9.8371 10.2870 10.2870 10.4520 10.4520 k = 0.2303 0.3989-0.0000 ( 3374 PWs) bands (ev): -91.5744 -91.5744 -91.5684 -91.5684 1.7863 1.7863 4.1382 4.1382 5.2191 5.2191 7.9585 7.9585 8.5417 8.5417 9.8914 9.8914 10.3288 10.3288 10.4853 10.4853 k = 0.2242 0.3884-0.0000 ( 3372 PWs) bands (ev): -91.5746 -91.5746 -91.5682 -91.5682 1.6915 1.6915 4.1895 4.1895 5.3061 5.3061 7.8803 7.8803 8.5465 8.5465 9.9449 9.9449 10.3726 10.3726 10.5184 10.5184 k = 0.2182 0.3779-0.0000 ( 3372 PWs) bands (ev): -91.5748 -91.5748 -91.5681 -91.5681 1.5984 1.5984 4.2421 4.2421 5.3908 5.3908 7.8026 7.8026 8.5547 8.5547 9.9974 9.9974 10.4185 10.4185 10.5519 10.5519 k = 0.2121 0.3674-0.0000 ( 3380 PWs) bands (ev): -91.5750 -91.5750 -91.5679 -91.5679 1.5068 1.5068 4.2961 4.2961 5.4731 5.4731 7.7257 7.7257 8.5663 8.5663 10.0489 10.0489 10.4661 10.4661 10.5865 10.5865 k = 0.2061 0.3569-0.0000 ( 3384 PWs) bands (ev): -91.5752 -91.5752 -91.5677 -91.5677 1.4170 1.4170 4.3513 4.3513 5.5525 5.5525 7.6498 7.6498 8.5812 8.5812 10.0991 10.0991 10.5151 10.5151 10.6229 10.6229 k = 0.2000 0.3464-0.0000 ( 3386 PWs) bands (ev): -91.5753 -91.5753 -91.5675 -91.5675 1.3290 1.3290 4.4078 4.4078 5.6289 5.6289 7.5750 7.5750 8.5994 8.5994 10.1479 10.1479 10.5649 10.5649 10.6621 10.6621 k = 0.1939 0.3359-0.0000 ( 3386 PWs) bands (ev): -91.5755 -91.5755 -91.5673 -91.5673 1.2427 1.2427 4.4654 4.4654 5.7019 5.7019 7.5015 7.5015 8.6209 8.6209 10.1954 10.1954 10.6149 10.6149 10.7052 10.7052 k = 0.1879 0.3254-0.0000 ( 3382 PWs) bands (ev): -91.5757 -91.5757 -91.5672 -91.5672 1.1584 1.1584 4.5241 4.5241 5.7713 5.7713 7.4294 7.4294 8.6457 8.6457 10.2413 10.2413 10.6644 10.6644 10.7534 10.7534 k = 0.1818 0.3149-0.0000 ( 3382 PWs) bands (ev): -91.5758 -91.5758 -91.5670 -91.5670 1.0760 1.0760 4.5839 4.5839 5.8368 5.8368 7.3589 7.3589 8.6737 8.6737 10.2855 10.2855 10.7135 10.7135 10.8069 10.8069 k = 0.1758 0.3044-0.0000 ( 3376 PWs) bands (ev): -91.5760 -91.5760 -91.5668 -91.5668 0.9956 0.9956 4.6447 4.6447 5.8982 5.8982 7.2903 7.2903 8.7050 8.7050 10.3281 10.3281 10.7630 10.7630 10.8655 10.8655 k = 0.1697 0.2939-0.0000 ( 3380 PWs) bands (ev): -91.5762 -91.5762 -91.5667 -91.5667 0.9173 0.9173 4.7064 4.7064 5.9553 5.9553 7.2235 7.2235 8.7396 8.7396 10.3689 10.3689 10.8137 10.8137 10.9285 10.9285 k = 0.1636 0.2834-0.0000 ( 3380 PWs) bands (ev): -91.5763 -91.5763 -91.5665 -91.5665 0.8410 0.8410 4.7689 4.7689 6.0079 6.0079 7.1589 7.1589 8.7774 8.7774 10.4079 10.4079 10.8667 10.8667 10.9953 10.9953 k = 0.1576 0.2729-0.0000 ( 3372 PWs) bands (ev): -91.5765 -91.5765 -91.5664 -91.5664 0.7670 0.7670 4.8321 4.8321 6.0557 6.0557 7.0967 7.0967 8.8183 8.8183 10.4450 10.4450 10.9227 10.9227 11.0654 11.0654 k = 0.1515 0.2624-0.0000 ( 3379 PWs) bands (ev): -91.5766 -91.5766 -91.5662 -91.5662 0.6952 0.6952 4.8958 4.8958 6.0988 6.0988 7.0370 7.0370 8.8624 8.8624 10.4801 10.4801 10.9823 10.9823 11.1385 11.1385 k = 0.1455 0.2519-0.0000 ( 3383 PWs) bands (ev): -91.5768 -91.5768 -91.5661 -91.5661 0.6257 0.6257 4.9600 4.9600 6.1369 6.1369 6.9801 6.9801 8.9097 8.9097 10.5134 10.5134 11.0458 11.0458 11.2143 11.2143 k = 0.1394 0.2414-0.0000 ( 3377 PWs) bands (ev): -91.5769 -91.5769 -91.5659 -91.5659 0.5585 0.5585 5.0245 5.0245 6.1698 6.1698 6.9263 6.9263 8.9601 8.9601 10.5448 10.5448 11.1134 11.1134 11.2926 11.2926 k = 0.1333 0.2309-0.0000 ( 3377 PWs) bands (ev): -91.5771 -91.5771 -91.5658 -91.5658 0.4937 0.4937 5.0891 5.0891 6.1975 6.1975 6.8759 6.8759 9.0135 9.0135 10.5743 10.5743 11.1853 11.1853 11.3734 11.3734 k = 0.1273 0.2204-0.0000 ( 3377 PWs) bands (ev): -91.5772 -91.5772 -91.5656 -91.5656 0.4314 0.4314 5.1537 5.1537 6.2198 6.2198 6.8292 6.8292 9.0699 9.0699 10.6018 10.6018 11.2615 11.2615 11.4565 11.4565 k = 0.1212 0.2099-0.0000 ( 3385 PWs) bands (ev): -91.5773 -91.5773 -91.5655 -91.5655 0.3715 0.3715 5.2181 5.2181 6.2365 6.2365 6.7867 6.7867 9.1294 9.1294 10.6275 10.6275 11.3419 11.3419 11.5418 11.5418 k = 0.1152 0.1994-0.0000 ( 3385 PWs) bands (ev): -91.5775 -91.5775 -91.5654 -91.5654 0.3143 0.3143 5.2820 5.2820 6.2476 6.2476 6.7486 6.7486 9.1918 9.1918 10.6514 10.6514 11.4264 11.4264 11.6292 11.6292 k = 0.1091 0.1890-0.0000 ( 3377 PWs) bands (ev): -91.5776 -91.5776 -91.5653 -91.5653 0.2596 0.2596 5.3453 5.3453 6.2531 6.2531 6.7154 6.7154 9.2572 9.2572 10.6736 10.6736 11.5148 11.5148 11.7186 11.7186 k = 0.1030 0.1785-0.0000 ( 3381 PWs) bands (ev): -91.5777 -91.5777 -91.5652 -91.5652 0.2076 0.2076 5.4077 5.4077 6.2530 6.2530 6.6870 6.6870 9.3254 9.3254 10.6940 10.6940 11.6069 11.6069 11.8099 11.8099 k = 0.0970 0.1680-0.0000 ( 3381 PWs) bands (ev): -91.5778 -91.5778 -91.5650 -91.5650 0.1583 0.1583 5.4689 5.4689 6.2478 6.2478 6.6635 6.6635 9.3964 9.3964 10.7128 10.7128 11.7024 11.7024 11.9030 11.9030 k = 0.0909 0.1575-0.0000 ( 3389 PWs) bands (ev): -91.5779 -91.5779 -91.5649 -91.5649 0.1117 0.1117 5.5287 5.5287 6.2381 6.2381 6.6446 6.6446 9.4703 9.4703 10.7300 10.7300 11.8009 11.8009 11.9976 11.9976 k = 0.0848 0.1470-0.0000 ( 3391 PWs) bands (ev): -91.5780 -91.5780 -91.5649 -91.5649 0.0679 0.0679 5.5868 5.5868 6.2248 6.2248 6.6295 6.6295 9.5469 9.5469 10.7456 10.7456 11.9018 11.9018 12.0936 12.0936 k = 0.0788 0.1365-0.0000 ( 3395 PWs) bands (ev): -91.5781 -91.5781 -91.5648 -91.5648 0.0270 0.0270 5.6428 5.6428 6.2089 6.2089 6.6176 6.6176 9.6261 9.6261 10.7599 10.7599 12.0047 12.0047 12.1905 12.1905 k = 0.0727 0.1260-0.0000 ( 3399 PWs) bands (ev): -91.5782 -91.5782 -91.5647 -91.5647 -0.0111 -0.0111 5.6965 5.6965 6.1914 6.1914 6.6083 6.6083 9.7081 9.7081 10.7727 10.7727 12.1082 12.1082 12.2849 12.2849 k = 0.0667 0.1155-0.0000 ( 3403 PWs) bands (ev): -91.5783 -91.5783 -91.5646 -91.5646 -0.0463 -0.0463 5.7475 5.7475 6.1731 6.1731 6.6010 6.6010 9.7926 9.7926 10.7842 10.7842 12.1841 12.1841 12.2334 12.2334 k = 0.0606 0.1050-0.0000 ( 3403 PWs) bands (ev): -91.5783 -91.5783 -91.5645 -91.5645 -0.0785 -0.0785 5.7955 5.7955 6.1548 6.1548 6.5951 6.5951 9.8796 9.8796 10.7945 10.7945 12.0723 12.0723 12.3244 12.3244 k = 0.0545 0.0945-0.0000 ( 3403 PWs) bands (ev): -91.5784 -91.5784 -91.5645 -91.5645 -0.1078 -0.1078 5.8401 5.8401 6.1371 6.1371 6.5902 6.5902 9.9692 9.9692 10.8036 10.8036 11.9476 11.9476 12.4284 12.4284 k = 0.0485 0.0840-0.0000 ( 3407 PWs) bands (ev): -91.5785 -91.5785 -91.5644 -91.5644 -0.1340 -0.1340 5.8810 5.8810 6.1206 6.1206 6.5862 6.5862 10.0611 10.0611 10.8116 10.8116 11.8234 11.8234 12.5311 12.5311 k = 0.0424 0.0735-0.0000 ( 3401 PWs) bands (ev): -91.5785 -91.5785 -91.5644 -91.5644 -0.1573 -0.1573 5.9178 5.9178 6.1055 6.1055 6.5829 6.5829 10.1554 10.1554 10.8185 10.8185 11.7005 11.7005 12.6308 12.6308 k = 0.0364 0.0630-0.0000 ( 3399 PWs) bands (ev): -91.5786 -91.5786 -91.5643 -91.5643 -0.1775 -0.1775 5.9500 5.9500 6.0924 6.0924 6.5801 6.5801 10.2519 10.2519 10.8244 10.8244 11.5791 11.5791 12.7257 12.7257 k = 0.0303 0.0525-0.0000 ( 3395 PWs) bands (ev): -91.5786 -91.5786 -91.5643 -91.5643 -0.1946 -0.1946 5.9772 5.9772 6.0815 6.0815 6.5777 6.5777 10.3505 10.3505 10.8293 10.8293 11.4593 11.4593 12.8137 12.8137 k = 0.0242 0.0420-0.0000 ( 3397 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 -0.2086 -0.2086 5.9988 5.9988 6.0736 6.0736 6.5758 6.5758 10.4512 10.4512 10.8335 10.8335 11.3412 11.3412 12.8923 12.8923 k = 0.0182 0.0315-0.0000 ( 3395 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2195 -0.2195 6.0141 6.0141 6.0690 6.0690 6.5744 6.5744 10.5534 10.5534 10.8368 10.8368 11.2252 11.2252 12.9585 12.9585 k = 0.0121 0.0210-0.0000 ( 3387 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2274 -0.2274 6.0228 6.0228 6.0680 6.0680 6.5733 6.5733 10.6563 10.6563 10.8400 10.8400 11.1116 11.1116 13.0091 13.0091 k = 0.0061 0.0105-0.0000 ( 3387 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2320 -0.2320 6.0264 6.0264 6.0691 6.0691 6.5727 6.5727 10.7549 10.7549 10.8461 10.8461 11.0025 11.0025 13.0409 13.0409 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2336 -0.2336 6.0273 6.0273 6.0697 6.0697 6.5725 6.5725 10.8063 10.8063 10.8732 10.8732 10.9225 10.9225 13.0518 13.0518 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2336 -0.2336 6.0273 6.0273 6.0697 6.0697 6.5725 6.5725 10.8063 10.8063 10.8732 10.8732 10.9225 10.9225 13.0518 13.0518 k = 0.0000 0.0000 0.0120 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2320 -0.2320 6.0286 6.0286 6.0711 6.0711 6.5723 6.5723 10.7946 10.7946 10.8621 10.8621 10.9208 10.9208 13.0652 13.0653 k = 0.0000 0.0000 0.0241 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2271 -0.2271 6.0326 6.0326 6.0750 6.0750 6.5715 6.5715 10.7607 10.7607 10.8294 10.8294 10.9153 10.9153 13.1047 13.1047 k = 0.0000 0.0000 0.0361 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2190 -0.2190 6.0392 6.0392 6.0817 6.0817 6.5702 6.5702 10.7073 10.7073 10.7772 10.7772 10.9058 10.9058 13.1681 13.1681 k = 0.0000 0.0000 0.0481 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.2076 -0.2076 6.0484 6.0484 6.0910 6.0910 6.5682 6.5682 10.6375 10.6375 10.7084 10.7084 10.8924 10.8924 13.2524 13.2524 k = 0.0000 0.0000 0.0602 ( 3371 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.1930 -0.1930 6.0602 6.0602 6.1029 6.1029 6.5651 6.5651 10.5546 10.5546 10.6261 10.6261 10.8757 10.8757 13.3545 13.3545 k = 0.0000 0.0000 0.0722 ( 3365 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.1751 -0.1751 6.0747 6.0747 6.1175 6.1175 6.5609 6.5609 10.4614 10.4614 10.5333 10.5333 10.8564 10.8564 13.4713 13.4713 k = 0.0000 0.0000 0.0843 ( 3377 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.1541 -0.1541 6.0918 6.0918 6.1347 6.1347 6.5552 6.5552 10.3606 10.3606 10.4325 10.4325 10.8352 10.8352 13.5340 13.6001 k = 0.0000 0.0000 0.0963 ( 3377 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.1300 -0.1300 6.1115 6.1115 6.1545 6.1545 6.5475 6.5475 10.2541 10.2541 10.3258 10.3258 10.8132 10.8132 13.5301 13.5301 k = 0.0000 0.0000 0.1083 ( 3377 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.1026 -0.1026 6.1338 6.1338 6.1770 6.1770 6.5376 6.5376 10.1438 10.1438 10.2150 10.2150 10.7912 10.7912 13.5259 13.5259 k = 0.0000 0.0000 0.1204 ( 3389 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.0722 -0.0722 6.1587 6.1587 6.2021 6.2021 6.5249 6.5249 10.0309 10.0309 10.1015 10.1015 10.7701 10.7701 13.5211 13.5211 k = 0.0000 0.0000 0.1324 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.0387 -0.0387 6.1862 6.1862 6.2298 6.2298 6.5090 6.5090 9.9166 9.9166 9.9864 9.9864 10.7511 10.7511 13.5160 13.5160 k = 0.0000 0.0000 0.1444 ( 3389 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 -0.0022 -0.0022 6.2162 6.2162 6.2601 6.2601 6.4894 6.4894 9.8016 9.8016 9.8704 9.8704 10.7352 10.7352 13.5105 13.5105 k = 0.0000 0.0000 0.1565 ( 3389 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.0374 0.0374 6.2489 6.2489 6.2929 6.2929 6.4657 6.4657 9.6866 9.6866 9.7544 9.7544 10.7231 10.7231 13.5045 13.5045 k = 0.0000 0.0000 0.1685 ( 3395 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.0799 0.0799 6.2840 6.2840 6.3284 6.3284 6.4375 6.4375 9.5723 9.5723 9.6390 9.6390 10.7160 10.7160 13.4983 13.4983 k = 0.0000 0.0000 0.1805 ( 3395 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.1254 0.1254 6.3217 6.3217 6.3664 6.3664 6.4043 6.4043 9.4589 9.4589 9.5245 9.5245 10.7146 10.7146 13.4916 13.4916 k = 0.0000 0.0000 0.1926 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.1737 0.1737 6.3620 6.3620 6.3658 6.3658 6.4070 6.4070 9.3470 9.3470 9.4113 9.4113 10.7196 10.7196 13.4847 13.4847 k = 0.0000 0.0000 0.2046 ( 3395 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.2248 0.2248 6.3218 6.3218 6.4047 6.4047 6.4501 6.4501 9.2368 9.2368 9.2999 9.2999 10.7317 10.7317 13.4775 13.4776 k = 0.0000 0.0000 0.2167 ( 3401 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.2787 0.2787 6.2720 6.2720 6.4499 6.4499 6.4957 6.4957 9.1286 9.1286 9.1904 9.1904 10.7514 10.7514 13.4668 13.4668 k = 0.0000 0.0000 0.2287 ( 3401 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.3354 0.3354 6.2165 6.2165 6.4976 6.4976 6.5438 6.5438 9.0226 9.0226 9.0831 9.0831 10.7791 10.7791 13.3489 13.3489 k = 0.0000 0.0000 0.2407 ( 3401 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.3947 0.3947 6.1551 6.1551 6.5476 6.5476 6.5943 6.5943 8.9189 8.9189 8.9781 8.9781 10.8150 10.8150 13.2280 13.2280 k = 0.0000 0.0000 0.2528 ( 3401 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.4567 0.4567 6.0880 6.0880 6.6001 6.6001 6.6473 6.6473 8.8178 8.8178 8.8757 8.8757 10.8593 10.8593 13.1045 13.1045 k = 0.0000 0.0000 0.2648 ( 3401 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.5212 0.5212 6.0154 6.0154 6.6550 6.6550 6.7027 6.7027 8.7194 8.7194 8.7760 8.7760 10.9118 10.9118 12.9788 12.9788 k = 0.0000 0.0000 0.2768 ( 3401 PWs) bands (ev): -91.5787 -91.5787 -91.5642 -91.5642 0.5883 0.5883 5.9373 5.9373 6.7121 6.7121 6.7605 6.7605 8.6238 8.6238 8.6792 8.6792 10.9726 10.9726 12.8511 12.8511 k = 0.0000 0.0000 0.2889 ( 3377 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 0.6578 0.6578 5.8543 5.8543 6.7716 6.7716 6.8206 6.8206 8.5311 8.5311 8.5853 8.5853 11.0414 11.0414 12.7217 12.7217 k = 0.0000 0.0000 0.3009 ( 3365 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 0.7298 0.7298 5.7664 5.7664 6.8333 6.8333 6.8830 6.8830 8.4414 8.4414 8.4945 8.4945 11.1179 11.1179 12.5910 12.5910 k = 0.0000 0.0000 0.3129 ( 3366 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 0.8041 0.8041 5.6742 5.6742 6.8972 6.8972 6.9476 6.9476 8.3549 8.3549 8.4068 8.4068 11.2016 11.2016 12.4593 12.4593 k = 0.0000 0.0000 0.3250 ( 3366 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 0.8807 0.8807 5.5779 5.5779 6.9632 6.9632 7.0144 7.0144 8.2716 8.2716 8.3224 8.3224 11.2923 11.2923 12.3269 12.3269 k = 0.0000 0.0000 0.3370 ( 3366 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 0.9596 0.9596 5.4780 5.4780 7.0313 7.0313 7.0834 7.0834 8.1915 8.1915 8.2413 8.2413 11.3893 11.3893 12.1940 12.1940 k = 0.0000 0.0000 0.3491 ( 3366 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 1.0408 1.0408 5.3748 5.3748 7.1013 7.1013 7.1544 7.1544 8.1148 8.1148 8.1636 8.1636 11.4921 11.4922 12.0609 12.0609 k = 0.0000 0.0000 0.3611 ( 3366 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 1.1240 1.1240 5.2686 5.2686 7.1732 7.1732 7.2274 7.2274 8.0415 8.0415 8.0894 8.0894 11.6002 11.6002 11.9279 11.9280 k = 0.0000 0.0000 0.3731 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 1.2094 1.2094 5.1599 5.1599 7.2468 7.2468 7.3023 7.3023 7.9717 7.9717 8.0188 8.0188 11.7128 11.7128 11.7953 11.7953 k = 0.0000 0.0000 0.3852 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 1.2968 1.2968 5.0490 5.0490 7.3220 7.3220 7.3789 7.3789 7.9054 7.9054 7.9518 7.9518 11.6634 11.6634 11.7057 11.7057 k = 0.0000 0.0000 0.3972 ( 3384 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 1.3862 1.3862 4.9361 4.9361 7.3986 7.3986 7.4572 7.4572 7.8426 7.8426 7.8886 7.8886 11.5324 11.5324 11.5726 11.5726 k = 0.0000 0.0000 0.4092 ( 3384 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 1.4776 1.4776 4.8217 4.8217 7.4761 7.4761 7.5369 7.5369 7.7834 7.7834 7.8295 7.8295 11.4027 11.4027 11.4408 11.4408 k = 0.0000 0.0000 0.4213 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 1.5708 1.5708 4.7059 4.7059 7.5536 7.5536 7.6179 7.6179 7.7279 7.7279 7.7752 7.7752 11.2746 11.2746 11.3106 11.3106 k = 0.0000 0.0000 0.4333 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 1.6659 1.6659 4.5890 4.5890 7.6267 7.6267 7.6761 7.6761 7.6999 7.6999 7.7300 7.7300 11.1485 11.1485 11.1822 11.1822 k = 0.0000 0.0000 0.4453 ( 3384 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 1.7627 1.7627 4.4713 4.4713 7.6279 7.6279 7.6516 7.6516 7.7372 7.7372 7.7827 7.7827 11.0247 11.0247 11.0561 11.0561 k = 0.0000 0.0000 0.4574 ( 3384 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 1.8612 1.8612 4.3529 4.3529 7.5836 7.5836 7.6171 7.6171 7.8079 7.8079 7.8658 7.8658 10.9039 10.9039 10.9328 10.9328 k = 0.0000 0.0000 0.4694 ( 3384 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 1.9614 1.9614 4.2342 4.2342 7.5430 7.5430 7.5783 7.5783 7.8865 7.8865 7.9489 7.9489 10.7865 10.7865 10.8128 10.8128 k = 0.0000 0.0000 0.4815 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.0631 2.0631 4.1154 4.1154 7.5061 7.5061 7.5420 7.5420 7.9655 7.9655 8.0312 8.0312 10.6732 10.6732 10.6967 10.6967 k = 0.0000 0.0000 0.4935 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.1664 2.1664 3.9965 3.9965 7.4731 7.4731 7.5090 7.5090 8.0433 8.0433 8.1122 8.1122 10.5649 10.5650 10.5855 10.5855 k = 0.0000 0.0000 0.5055 ( 3378 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.2710 2.2710 3.8779 3.8779 7.4440 7.4440 7.4798 7.4798 8.1187 8.1187 8.1907 8.1907 10.4627 10.4627 10.4801 10.4801 k = 0.0000 0.0000 0.5176 ( 3360 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.3769 2.3769 3.7597 3.7597 7.4187 7.4187 7.4543 7.4543 8.1903 8.1903 8.2655 8.2655 10.3678 10.3678 10.3819 10.3819 k = 0.0000 0.0000 0.5296 ( 3360 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.4838 2.4838 3.6422 3.6422 7.3972 7.3972 7.4327 7.4327 8.2566 8.2566 8.3351 8.3351 10.2817 10.2817 10.2924 10.2924 k = 0.0000 0.0000 0.5416 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.5915 2.5915 3.5258 3.5258 7.3797 7.3797 7.4150 7.4150 8.3156 8.3156 8.3974 8.3974 10.2065 10.2065 10.2138 10.2138 k = 0.0000 0.0000 0.5537 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.6994 2.6994 3.4111 3.4111 7.3660 7.3660 7.4012 7.4012 8.3651 8.3651 8.4500 8.4500 10.1444 10.1444 10.1484 10.1484 k = 0.0000 0.0000 0.5657 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.8057 2.8057 3.2998 3.2998 7.3563 7.3563 7.3913 7.3913 8.4028 8.4028 8.4903 8.4903 10.0976 10.0976 10.0990 10.0990 k = 0.0000 0.0000 0.5777 ( 3378 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.9043 2.9043 3.1983 3.1983 7.3504 7.3504 7.3854 7.3854 8.4265 8.4265 8.5158 8.5158 10.0681 10.0681 10.0685 10.0685 k = 0.0000 0.0000 0.5898 ( 3378 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.9589 2.9589 3.1427 3.1427 7.3484 7.3484 7.3834 7.3834 8.4346 8.4346 8.5245 8.5245 10.0576 10.0576 10.0586 10.0586 k = 0.0000 0.0000 0.5898 ( 3378 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.9589 2.9589 3.1427 3.1427 7.3484 7.3484 7.3834 7.3834 8.4346 8.4346 8.5245 8.5245 10.0576 10.0576 10.0586 10.0586 k = 0.0104 0.0060 0.5898 ( 3386 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.9608 2.9608 3.1426 3.1426 7.3442 7.3442 7.3791 7.3791 8.4332 8.4332 8.5233 8.5233 10.0628 10.0628 10.0651 10.0651 k = 0.0208 0.0120 0.5898 ( 3374 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 2.9667 2.9667 3.1420 3.1420 7.3316 7.3316 7.3664 7.3664 8.4280 8.4280 8.5208 8.5208 10.0774 10.0774 10.0858 10.0858 k = 0.0312 0.0180 0.5898 ( 3364 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 2.9765 2.9765 3.1412 3.1412 7.3106 7.3106 7.3460 7.3460 8.4160 8.4160 8.5201 8.5201 10.1014 10.1014 10.1197 10.1197 k = 0.0417 0.0241 0.5898 ( 3356 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 2.9903 2.9903 3.1399 3.1400 7.2814 7.2814 7.3188 7.3188 8.3949 8.3949 8.5243 8.5243 10.1342 10.1342 10.1663 10.1663 k = 0.0521 0.0301 0.5898 ( 3356 PWs) bands (ev): -91.5785 -91.5785 -91.5642 -91.5642 3.0078 3.0078 3.1384 3.1384 7.2446 7.2446 7.2856 7.2856 8.3641 8.3641 8.5341 8.5341 10.1755 10.1755 10.2246 10.2246 k = 0.0625 0.0361 0.5898 ( 3366 PWs) bands (ev): -91.5785 -91.5785 -91.5643 -91.5643 3.0292 3.0292 3.1366 3.1366 7.2008 7.2008 7.2474 7.2474 8.3248 8.3248 8.5490 8.5490 10.2247 10.2247 10.2936 10.2936 k = 0.0729 0.0421 0.5898 ( 3366 PWs) bands (ev): -91.5784 -91.5784 -91.5643 -91.5643 3.0542 3.0542 3.1347 3.1347 7.1510 7.1510 7.2047 7.2047 8.2782 8.2782 8.5685 8.5685 10.2810 10.2810 10.3722 10.3722 k = 0.0833 0.0481 0.5898 ( 3372 PWs) bands (ev): -91.5784 -91.5784 -91.5644 -91.5644 3.0825 3.0825 3.1330 3.1330 7.0963 7.0963 7.1582 7.1582 8.2256 8.2256 8.5920 8.5920 10.3439 10.3439 10.4596 10.4596 k = 0.0938 0.0541 0.5898 ( 3370 PWs) bands (ev): -91.5783 -91.5783 -91.5644 -91.5644 3.1110 3.1110 3.1345 3.1345 7.0376 7.0376 7.1084 7.1084 8.1679 8.1679 8.6192 8.6192 10.4127 10.4127 10.5547 10.5547 k = 0.1042 0.0601 0.5898 ( 3366 PWs) bands (ev): -91.5783 -91.5783 -91.5645 -91.5645 3.1210 3.1210 3.1580 3.1580 6.9758 6.9758 7.0558 7.0558 8.1061 8.1061 8.6499 8.6499 10.4868 10.4868 10.6568 10.6568 k = 0.1146 0.0662 0.5898 ( 3362 PWs) bands (ev): -91.5782 -91.5782 -91.5645 -91.5645 3.1193 3.1193 3.1964 3.1964 6.9117 6.9117 7.0009 7.0009 8.0409 8.0409 8.6839 8.6839 10.5656 10.5656 10.7650 10.7650 k = 0.1250 0.0722 0.5898 ( 3374 PWs) bands (ev): -91.5781 -91.5781 -91.5646 -91.5646 3.1161 3.1161 3.2398 3.2398 6.8460 6.8460 6.9442 6.9442 7.9729 7.9729 8.7213 8.7213 10.6487 10.6487 10.8786 10.8786 k = 0.1354 0.0782 0.5898 ( 3378 PWs) bands (ev): -91.5780 -91.5780 -91.5647 -91.5647 3.1123 3.1123 3.2870 3.2870 6.7792 6.7792 6.8862 6.8862 7.9029 7.9029 8.7618 8.7618 10.7355 10.7355 10.9971 10.9971 k = 0.1458 0.0842 0.5898 ( 3378 PWs) bands (ev): -91.5780 -91.5780 -91.5648 -91.5648 3.1081 3.1081 3.3377 3.3377 6.7118 6.7118 6.8273 6.8273 7.8314 7.8314 8.8054 8.8054 10.8257 10.8257 11.1199 11.1199 k = 0.1562 0.0902 0.5898 ( 3378 PWs) bands (ev): -91.5779 -91.5779 -91.5649 -91.5649 3.1036 3.1036 3.3918 3.3918 6.6443 6.6443 6.7678 6.7678 7.7590 7.7590 8.8520 8.8520 10.9189 10.9189 11.2465 11.2465 k = 0.1667 0.0962 0.5898 ( 3374 PWs) bands (ev): -91.5778 -91.5778 -91.5650 -91.5650 3.0990 3.0990 3.4491 3.4491 6.5769 6.5769 6.7080 6.7080 7.6862 7.6862 8.9015 8.9015 11.0147 11.0147 11.3763 11.3763 k = 0.1771 0.1022 0.5898 ( 3382 PWs) bands (ev): -91.5777 -91.5777 -91.5651 -91.5651 3.0941 3.0941 3.5096 3.5096 6.5101 6.5101 6.6483 6.6483 7.6133 7.6133 8.9539 8.9539 11.1129 11.1129 11.5092 11.5092 k = 0.1875 0.1083 0.5898 ( 3380 PWs) bands (ev): -91.5775 -91.5775 -91.5652 -91.5652 3.0890 3.0890 3.5731 3.5731 6.4440 6.4440 6.5889 6.5889 7.5408 7.5408 9.0090 9.0090 11.2131 11.2131 11.6445 11.6445 k = 0.1979 0.1143 0.5898 ( 3380 PWs) bands (ev): -91.5774 -91.5774 -91.5653 -91.5653 3.0838 3.0838 3.6394 3.6394 6.3789 6.3789 6.5300 6.5300 7.4691 7.4691 9.0667 9.0667 11.3153 11.3153 11.7821 11.7821 k = 0.2083 0.1203 0.5898 ( 3386 PWs) bands (ev): -91.5773 -91.5773 -91.5655 -91.5655 3.0785 3.0785 3.7084 3.7084 6.3151 6.3151 6.4718 6.4718 7.3984 7.3984 9.1270 9.1270 11.4191 11.4191 11.9215 11.9215 k = 0.2188 0.1263 0.5898 ( 3382 PWs) bands (ev): -91.5772 -91.5772 -91.5656 -91.5656 3.0731 3.0731 3.7799 3.7799 6.2525 6.2525 6.4146 6.4146 7.3292 7.3292 9.1896 9.1896 11.5244 11.5244 12.0624 12.0624 k = 0.2292 0.1323 0.5898 ( 3382 PWs) bands (ev): -91.5771 -91.5771 -91.5657 -91.5657 3.0676 3.0676 3.8537 3.8537 6.1915 6.1915 6.3585 6.3585 7.2616 7.2616 9.2546 9.2546 11.6310 11.6310 12.2045 12.2045 k = 0.2396 0.1383 0.5898 ( 3382 PWs) bands (ev): -91.5769 -91.5769 -91.5659 -91.5659 3.0620 3.0620 3.9295 3.9295 6.1322 6.1322 6.3037 6.3037 7.1960 7.1960 9.3216 9.3216 11.7388 11.7388 12.3474 12.3474 k = 0.2500 0.1443 0.5898 ( 3378 PWs) bands (ev): -91.5768 -91.5768 -91.5660 -91.5660 3.0565 3.0565 4.0072 4.0072 6.0745 6.0745 6.2502 6.2502 7.1326 7.1326 9.3906 9.3906 11.8476 11.8476 12.4907 12.4907 k = 0.2604 0.1504 0.5898 ( 3374 PWs) bands (ev): -91.5766 -91.5766 -91.5661 -91.5661 3.0509 3.0509 4.0864 4.0864 6.0188 6.0188 6.1982 6.1982 7.0716 7.0716 9.4614 9.4614 11.9573 11.9573 12.6341 12.6341 k = 0.2708 0.1564 0.5898 ( 3366 PWs) bands (ev): -91.5765 -91.5765 -91.5663 -91.5663 3.0453 3.0453 4.1669 4.1669 5.9649 5.9649 6.1479 6.1479 7.0133 7.0133 9.5338 9.5338 12.0679 12.0679 12.7765 12.7765 k = 0.2812 0.1624 0.5898 ( 3370 PWs) bands (ev): -91.5763 -91.5763 -91.5664 -91.5664 3.0398 3.0398 4.2483 4.2483 5.9131 5.9131 6.0992 6.0992 6.9578 6.9578 9.6076 9.6076 12.1790 12.1790 12.9140 12.9140 k = 0.2917 0.1684 0.5898 ( 3370 PWs) bands (ev): -91.5762 -91.5762 -91.5666 -91.5666 3.0344 3.0344 4.3302 4.3302 5.8634 5.8634 6.0524 6.0524 6.9055 6.9055 9.6825 9.6825 12.2908 12.2908 12.9635 12.9635 k = 0.3021 0.1744 0.5898 ( 3370 PWs) bands (ev): -91.5760 -91.5760 -91.5667 -91.5667 3.0291 3.0291 4.4123 4.4123 5.8158 5.8158 6.0074 6.0074 6.8565 6.8565 9.7583 9.7583 12.4029 12.4029 12.9140 12.9140 k = 0.3125 0.1804 0.5898 ( 3370 PWs) bands (ev): -91.5759 -91.5759 -91.5669 -91.5669 3.0238 3.0238 4.4940 4.4940 5.7704 5.7704 5.9643 5.9643 6.8111 6.8111 9.8347 9.8347 12.5151 12.5151 12.8540 12.8540 k = 0.3229 0.1864 0.5898 ( 3370 PWs) bands (ev): -91.5757 -91.5757 -91.5670 -91.5670 3.0188 3.0188 4.5749 4.5749 5.7273 5.7273 5.9233 5.9233 6.7694 6.7694 9.9113 9.9113 12.6264 12.6264 12.7892 12.7892 k = 0.3333 0.1925 0.5898 ( 3366 PWs) bands (ev): -91.5756 -91.5756 -91.5672 -91.5672 3.0138 3.0138 4.6544 4.6544 5.6864 5.6864 5.8843 5.8843 6.7317 6.7317 9.9879 9.9879 12.7009 12.7009 12.7561 12.7561 k = 0.3438 0.1985 0.5898 ( 3368 PWs) bands (ev): -91.5754 -91.5754 -91.5674 -91.5674 3.0091 3.0091 4.7319 4.7319 5.6479 5.6479 5.8475 5.8475 6.6982 6.6982 10.0640 10.0640 12.6350 12.6350 12.8589 12.8589 k = 0.3542 0.2045 0.5898 ( 3372 PWs) bands (ev): -91.5753 -91.5753 -91.5675 -91.5675 3.0046 3.0046 4.8069 4.8069 5.6117 5.6117 5.8128 5.8128 6.6689 6.6689 10.1393 10.1393 12.5559 12.5559 12.9710 12.9710 k = 0.3646 0.2105 0.5898 ( 3372 PWs) bands (ev): -91.5751 -91.5751 -91.5677 -91.5677 3.0002 3.0002 4.8787 4.8787 5.5779 5.5779 5.7803 5.7803 6.6442 6.6442 10.2132 10.2132 12.4734 12.4734 13.0835 13.0835 k = 0.3750 0.2165 0.5898 ( 3372 PWs) bands (ev): -91.5749 -91.5749 -91.5678 -91.5678 2.9962 2.9962 4.9467 4.9467 5.5465 5.5465 5.7501 5.7501 6.6240 6.6240 10.2852 10.2852 12.3890 12.3890 13.1959 13.1959 k = 0.3854 0.2225 0.5898 ( 3372 PWs) bands (ev): -91.5748 -91.5748 -91.5680 -91.5680 2.9923 2.9923 5.0102 5.0102 5.5176 5.5176 5.7221 5.7221 6.6084 6.6084 10.3549 10.3549 12.3041 12.3041 13.3077 13.3077 k = 0.3958 0.2285 0.5898 ( 3380 PWs) bands (ev): -91.5747 -91.5747 -91.5681 -91.5681 2.9888 2.9888 5.0688 5.0688 5.4912 5.4912 5.6964 5.6964 6.5973 6.5973 10.4215 10.4215 12.2202 12.2202 13.4185 13.4185 k = 0.4062 0.2345 0.5898 ( 3376 PWs) bands (ev): -91.5745 -91.5745 -91.5683 -91.5683 2.9855 2.9855 5.1219 5.1219 5.4672 5.4672 5.6731 5.6731 6.5904 6.5904 10.4846 10.4846 12.1386 12.1386 13.5280 13.5280 k = 0.4167 0.2406 0.5898 ( 3370 PWs) bands (ev): -91.5744 -91.5744 -91.5684 -91.5684 2.9826 2.9826 5.1692 5.1692 5.4458 5.4458 5.6520 5.6520 6.5873 6.5873 10.5435 10.5435 12.0608 12.0608 13.6355 13.6355 k = 0.4271 0.2466 0.5898 ( 3370 PWs) bands (ev): -91.5743 -91.5743 -91.5685 -91.5685 2.9800 2.9800 5.2106 5.2106 5.4269 5.4269 5.6334 5.6334 6.5875 6.5875 10.5975 10.5975 11.9881 11.9881 13.7403 13.7403 k = 0.4375 0.2526 0.5898 ( 3370 PWs) bands (ev): -91.5742 -91.5742 -91.5686 -91.5686 2.9776 2.9776 5.2458 5.2458 5.4107 5.4107 5.6171 5.6171 6.5902 6.5902 10.6460 10.6460 11.9219 11.9219 13.8413 13.8413 k = 0.4479 0.2586 0.5898 ( 3372 PWs) bands (ev): -91.5741 -91.5741 -91.5687 -91.5687 2.9757 2.9757 5.2750 5.2750 5.3971 5.3971 5.6033 5.6033 6.5946 6.5946 10.6883 10.6883 11.8636 11.8636 13.9369 13.9369 k = 0.4583 0.2646 0.5898 ( 3368 PWs) bands (ev): -91.5740 -91.5740 -91.5688 -91.5688 2.9741 2.9741 5.2982 5.2982 5.3862 5.3862 5.5918 5.5918 6.5998 6.5998 10.7238 10.7238 11.8141 11.8141 14.0247 14.0247 k = 0.4688 0.2706 0.5898 ( 3368 PWs) bands (ev): -91.5739 -91.5739 -91.5689 -91.5689 2.9728 2.9728 5.3155 5.3155 5.3782 5.3782 5.5829 5.5829 6.6050 6.6050 10.7520 10.7520 11.7746 11.7746 14.1015 14.1015 k = 0.4792 0.2766 0.5898 ( 3368 PWs) bands (ev): -91.5739 -91.5739 -91.5689 -91.5689 2.9719 2.9719 5.3270 5.3270 5.3731 5.3731 5.5764 5.5764 6.6093 6.6093 10.7725 10.7725 11.7457 11.7457 14.1627 14.1627 k = 0.4896 0.2827 0.5898 ( 3368 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9713 2.9713 5.3332 5.3332 5.3707 5.3707 5.5725 5.5725 6.6122 6.6122 10.7850 10.7850 11.7282 11.7282 14.2028 14.2028 k = 0.5000 0.2887 0.5898 ( 3368 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9711 2.9711 5.3351 5.3351 5.3701 5.3701 5.5713 5.5713 6.6132 6.6132 10.7891 10.7891 11.7223 11.7223 14.2168 14.2168 k = 0.5000 0.2887 0.5898 ( 3368 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9711 2.9711 5.3351 5.3351 5.3701 5.3701 5.5713 5.5713 6.6132 6.6132 10.7891 10.7891 11.7223 11.7223 14.2168 14.2168 k = 0.4940 0.2990 0.5898 ( 3368 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9720 2.9720 5.3295 5.3295 5.3544 5.3544 5.5934 5.5934 6.6119 6.6119 10.7924 10.7924 11.7203 11.7203 14.2080 14.2080 k = 0.4881 0.3093 0.5898 ( 3368 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9745 2.9745 5.2865 5.2865 5.3503 5.3503 5.6430 5.6430 6.6083 6.6083 10.8021 10.8021 11.7144 11.7144 14.1836 14.1836 k = 0.4821 0.3196 0.5898 ( 3368 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9786 2.9786 5.2237 5.2237 5.3582 5.3582 5.7020 5.7020 6.6023 6.6023 10.8183 10.8183 11.7046 11.7046 14.1484 14.1484 k = 0.4762 0.3299 0.5898 ( 3364 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9844 2.9844 5.1552 5.1552 5.3706 5.3706 5.7638 5.7638 6.5940 6.5940 10.8408 10.8408 11.6909 11.6909 14.1072 14.1072 k = 0.4702 0.3402 0.5898 ( 3360 PWs) bands (ev): -91.5737 -91.5737 -91.5690 -91.5690 2.9919 2.9919 5.0842 5.0842 5.3867 5.3867 5.8258 5.8258 6.5835 6.5835 10.8696 10.8696 11.6733 11.6733 14.0637 14.0638 k = 0.4643 0.3505 0.5898 ( 3364 PWs) bands (ev): -91.5737 -91.5737 -91.5691 -91.5691 3.0011 3.0011 5.0120 5.0120 5.4063 5.4063 5.8868 5.8868 6.5711 6.5711 10.9043 10.9043 11.6521 11.6521 14.0208 14.0208 k = 0.4583 0.3608 0.5898 ( 3364 PWs) bands (ev): -91.5736 -91.5736 -91.5691 -91.5691 3.0118 3.0118 4.9392 4.9392 5.4293 5.4293 5.9462 5.9462 6.5569 6.5569 10.9450 10.9450 11.6271 11.6271 13.9799 13.9799 k = 0.4524 0.3712 0.5898 ( 3364 PWs) bands (ev): -91.5736 -91.5736 -91.5692 -91.5692 3.0243 3.0243 4.8662 4.8662 5.4555 5.4555 6.0036 6.0036 6.5412 6.5412 10.9913 10.9913 11.5987 11.5987 13.9425 13.9425 k = 0.4464 0.3815 0.5898 ( 3366 PWs) bands (ev): -91.5735 -91.5735 -91.5692 -91.5692 3.0384 3.0384 4.7934 4.7934 5.4847 5.4847 6.0584 6.0584 6.5242 6.5242 11.0431 11.0431 11.5669 11.5669 13.9091 13.9091 k = 0.4405 0.3918 0.5898 ( 3370 PWs) bands (ev): -91.5735 -91.5735 -91.5693 -91.5693 3.0542 3.0542 4.7208 4.7208 5.5168 5.5168 6.1105 6.1105 6.5063 6.5063 11.1000 11.1000 11.5319 11.5319 13.8805 13.8805 k = 0.4345 0.4021 0.5898 ( 3366 PWs) bands (ev): -91.5734 -91.5734 -91.5694 -91.5694 3.0716 3.0716 4.6488 4.6488 5.5515 5.5515 6.1594 6.1594 6.4878 6.4878 11.1617 11.1617 11.4942 11.4942 13.8570 13.8570 k = 0.4286 0.4124 0.5898 ( 3374 PWs) bands (ev): -91.5733 -91.5733 -91.5694 -91.5694 3.0907 3.0907 4.5775 4.5775 5.5886 5.5886 6.2047 6.2047 6.4693 6.4693 11.2275 11.2275 11.4544 11.4544 13.8388 13.8388 k = 0.4226 0.4227 0.5898 ( 3362 PWs) bands (ev): -91.5733 -91.5733 -91.5695 -91.5695 3.1114 3.1114 4.5070 4.5070 5.6278 5.6278 6.2454 6.2454 6.4519 6.4519 11.2953 11.2953 11.4149 11.4149 13.8262 13.8262 k = 0.4167 0.4330 0.5898 ( 3360 PWs) bands (ev): -91.5732 -91.5732 -91.5696 -91.5696 3.1338 3.1338 4.4375 4.4375 5.6688 5.6688 6.2800 6.2800 6.4370 6.4370 11.3395 11.3395 11.4011 11.4011 13.8192 13.8192 k = 0.4107 0.4433 0.5898 ( 3360 PWs) bands (ev): -91.5731 -91.5731 -91.5697 -91.5697 3.1579 3.1579 4.3691 4.3691 5.7112 5.7112 6.3051 6.3051 6.4283 6.4283 11.3085 11.3085 11.4651 11.4651 13.8178 13.8178 k = 0.4048 0.4536 0.5898 ( 3360 PWs) bands (ev): -91.5730 -91.5730 -91.5698 -91.5698 3.1835 3.1835 4.3019 4.3019 5.7547 5.7547 6.3164 6.3164 6.4304 6.4304 11.2629 11.2629 11.5465 11.5465 13.8217 13.8217 k = 0.3988 0.4639 0.5898 ( 3360 PWs) bands (ev): -91.5729 -91.5729 -91.5699 -91.5699 3.2109 3.2109 4.2360 4.2360 5.7987 5.7987 6.3133 6.3133 6.4438 6.4438 11.2151 11.2151 11.6331 11.6331 13.8299 13.8299 k = 0.3929 0.4743 0.5898 ( 3364 PWs) bands (ev): -91.5728 -91.5728 -91.5700 -91.5700 3.2398 3.2398 4.1715 4.1715 5.8428 5.8428 6.3016 6.3016 6.4630 6.4630 11.1668 11.1668 11.7238 11.7238 13.8375 13.8375 k = 0.3869 0.4846 0.5898 ( 3372 PWs) bands (ev): -91.5726 -91.5726 -91.5701 -91.5701 3.2704 3.2704 4.1085 4.1085 5.8864 5.8864 6.2863 6.2863 6.4834 6.4834 11.1191 11.1191 11.8179 11.8179 13.8066 13.8066 k = 0.3810 0.4949 0.5898 ( 3376 PWs) bands (ev): -91.5725 -91.5725 -91.5703 -91.5703 3.3026 3.3026 4.0471 4.0471 5.9290 5.9290 6.2696 6.2696 6.5027 6.5027 11.0727 11.0727 11.9152 11.9152 13.7096 13.7096 k = 0.3750 0.5052 0.5898 ( 3376 PWs) bands (ev): -91.5724 -91.5724 -91.5704 -91.5704 3.3365 3.3365 3.9873 3.9873 5.9698 5.9698 6.2529 6.2529 6.5201 6.5201 11.0286 11.0286 12.0154 12.0154 13.5982 13.5982 k = 0.3690 0.5155 0.5898 ( 3380 PWs) bands (ev): -91.5723 -91.5723 -91.5705 -91.5705 3.3720 3.3720 3.9292 3.9292 6.0082 6.0082 6.2369 6.2369 6.5352 6.5352 10.9876 10.9876 12.1184 12.1184 13.4835 13.4835 k = 0.3631 0.5258 0.5898 ( 3384 PWs) bands (ev): -91.5721 -91.5721 -91.5707 -91.5707 3.4091 3.4091 3.8728 3.8728 6.0433 6.0433 6.2220 6.2220 6.5477 6.5477 10.9505 10.9505 12.2239 12.2239 13.3677 13.3677 k = 0.3571 0.5361 0.5898 ( 3380 PWs) bands (ev): -91.5720 -91.5720 -91.5708 -91.5708 3.4478 3.4478 3.8183 3.8183 6.0742 6.0742 6.2087 6.2087 6.5578 6.5578 10.9183 10.9183 12.3317 12.3317 13.2514 13.2514 k = 0.3512 0.5464 0.5898 ( 3384 PWs) bands (ev): -91.5718 -91.5718 -91.5709 -91.5709 3.4881 3.4881 3.7656 3.7656 6.0997 6.0997 6.1977 6.1977 6.5655 6.5655 10.8919 10.8919 12.4417 12.4417 13.1350 13.1350 k = 0.3452 0.5567 0.5898 ( 3386 PWs) bands (ev): -91.5717 -91.5717 -91.5711 -91.5711 3.5300 3.5300 3.7149 3.7149 6.1185 6.1185 6.1900 6.1900 6.5708 6.5708 10.8721 10.8721 12.5536 12.5536 13.0186 13.0186 k = 0.3393 0.5670 0.5898 ( 3390 PWs) bands (ev): -91.5716 -91.5716 -91.5712 -91.5712 3.5733 3.5733 3.6662 3.6662 6.1290 6.1290 6.1864 6.1864 6.5739 6.5739 10.8597 10.8597 12.6667 12.6667 12.9028 12.9028 k = 0.3333 0.5774 0.5898 ( 3390 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6129 3.6129 3.6249 3.6249 6.1319 6.1319 6.1859 6.1859 6.5749 6.5749 10.8555 10.8555 12.7632 12.7632 12.8054 12.8054 k = 0.3333 0.5774 0.5898 ( 3390 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6129 3.6129 3.6249 3.6249 6.1319 6.1319 6.1859 6.1859 6.5749 6.5749 10.8555 10.8555 12.7632 12.7632 12.8054 12.8054 k = 0.3273 0.5669 0.5898 ( 3386 PWs) bands (ev): -91.5716 -91.5716 -91.5712 -91.5712 3.5728 3.5728 3.6668 3.6668 6.1300 6.1300 6.1851 6.1851 6.5739 6.5739 10.8601 10.8601 12.6639 12.6639 12.9056 12.9056 k = 0.3212 0.5564 0.5898 ( 3386 PWs) bands (ev): -91.5717 -91.5717 -91.5711 -91.5711 3.5293 3.5293 3.7159 3.7159 6.1260 6.1260 6.1812 6.1812 6.5711 6.5711 10.8742 10.8742 12.5464 12.5464 13.0255 13.0255 k = 0.3152 0.5459 0.5898 ( 3382 PWs) bands (ev): -91.5719 -91.5719 -91.5709 -91.5709 3.4878 3.4878 3.7667 3.7667 6.1202 6.1202 6.1735 6.1735 6.5666 6.5666 10.8980 10.8980 12.4287 12.4287 13.1473 13.1473 k = 0.3091 0.5354 0.5898 ( 3378 PWs) bands (ev): -91.5721 -91.5721 -91.5707 -91.5707 3.4483 3.4483 3.8191 3.8191 6.1102 6.1102 6.1642 6.1642 6.5606 6.5606 10.9317 10.9317 12.3112 12.3112 13.2703 13.2703 k = 0.3030 0.5249 0.5898 ( 3378 PWs) bands (ev): -91.5722 -91.5722 -91.5706 -91.5706 3.4110 3.4110 3.8732 3.8732 6.0919 6.0919 6.1578 6.1578 6.5534 6.5534 10.9749 10.9749 12.1944 12.1944 13.3941 13.3941 k = 0.2970 0.5144 0.5898 ( 3382 PWs) bands (ev): -91.5724 -91.5724 -91.5704 -91.5704 3.3757 3.3757 3.9288 3.9288 6.0627 6.0627 6.1567 6.1567 6.5452 6.5452 11.0272 11.0272 12.0785 12.0785 13.5183 13.5183 k = 0.2909 0.5039 0.5898 ( 3382 PWs) bands (ev): -91.5726 -91.5726 -91.5702 -91.5702 3.3425 3.3425 3.9861 3.9861 6.0238 6.0238 6.1604 6.1604 6.5362 6.5362 11.0876 11.0876 11.9643 11.9643 13.6414 13.6414 k = 0.2848 0.4934 0.5898 ( 3382 PWs) bands (ev): -91.5728 -91.5728 -91.5700 -91.5700 3.3115 3.3115 4.0449 4.0449 5.9765 5.9765 6.1677 6.1677 6.5267 6.5267 11.1544 11.1544 11.8529 11.8529 13.7060 13.7060 k = 0.2788 0.4829 0.5898 ( 3382 PWs) bands (ev): -91.5729 -91.5729 -91.5698 -91.5698 3.2824 3.2824 4.1052 4.1052 5.9220 5.9220 6.1781 6.1781 6.5169 6.5169 11.2238 11.2238 11.7476 11.7476 13.6318 13.6318 k = 0.2727 0.4724 0.5898 ( 3384 PWs) bands (ev): -91.5731 -91.5731 -91.5697 -91.5697 3.2554 3.2554 4.1671 4.1671 5.8609 5.8609 6.1913 6.1913 6.5070 6.5070 11.2864 11.2864 11.6570 11.6570 13.5509 13.5509 k = 0.2667 0.4619 0.5898 ( 3388 PWs) bands (ev): -91.5733 -91.5733 -91.5695 -91.5695 3.2304 3.2304 4.2305 4.2305 5.7940 5.7940 6.2072 6.2072 6.4972 6.4972 11.3150 11.3150 11.6074 11.6074 13.4684 13.4684 k = 0.2606 0.4514 0.5898 ( 3392 PWs) bands (ev): -91.5735 -91.5735 -91.5693 -91.5693 3.2074 3.2074 4.2955 4.2955 5.7219 5.7219 6.2258 6.2258 6.4878 6.4878 11.2764 11.2764 11.6311 11.6311 13.3850 13.3850 k = 0.2545 0.4409 0.5898 ( 3388 PWs) bands (ev): -91.5737 -91.5737 -91.5691 -91.5691 3.1864 3.1864 4.3619 4.3619 5.6453 5.6453 6.2470 6.2470 6.4790 6.4790 11.1923 11.1923 11.7055 11.7055 13.3006 13.3006 k = 0.2485 0.4304 0.5898 ( 3388 PWs) bands (ev): -91.5739 -91.5739 -91.5689 -91.5689 3.1672 3.1672 4.4297 4.4297 5.5648 5.5648 6.2706 6.2706 6.4710 6.4710 11.0922 11.0922 11.8001 11.8001 13.2155 13.2155 k = 0.2424 0.4199 0.5898 ( 3384 PWs) bands (ev): -91.5740 -91.5740 -91.5687 -91.5687 3.1499 3.1499 4.4990 4.4990 5.4809 5.4809 6.2967 6.2967 6.4641 6.4641 10.9868 10.9868 11.9029 11.9029 13.1297 13.1297 k = 0.2364 0.4094 0.5898 ( 3388 PWs) bands (ev): -91.5742 -91.5742 -91.5686 -91.5686 3.1343 3.1343 4.5697 4.5697 5.3942 5.3942 6.3248 6.3248 6.4589 6.4589 10.8797 10.8797 12.0094 12.0094 13.0433 13.0433 k = 0.2303 0.3989 0.5898 ( 3388 PWs) bands (ev): -91.5744 -91.5744 -91.5684 -91.5684 3.1206 3.1206 4.6418 4.6418 5.3052 5.3052 6.3542 6.3542 6.4560 6.4560 10.7724 10.7724 12.1168 12.1168 12.9563 12.9563 k = 0.2242 0.3884 0.5898 ( 3380 PWs) bands (ev): -91.5746 -91.5746 -91.5682 -91.5682 3.1084 3.1084 4.7152 4.7152 5.2144 5.2144 6.3830 6.3830 6.4578 6.4578 10.6656 10.6656 12.2232 12.2232 12.8690 12.8690 k = 0.2182 0.3779 0.5898 ( 3376 PWs) bands (ev): -91.5748 -91.5748 -91.5680 -91.5680 3.0979 3.0979 4.7898 4.7898 5.1222 5.1222 6.4061 6.4061 6.4693 6.4693 10.5599 10.5599 12.3269 12.3269 12.7815 12.7815 k = 0.2121 0.3674 0.5898 ( 3388 PWs) bands (ev): -91.5749 -91.5749 -91.5678 -91.5678 3.0889 3.0889 4.8656 4.8656 5.0293 5.0293 6.4187 6.4187 6.4955 6.4955 10.4556 10.4556 12.4258 12.4258 12.6946 12.6946 k = 0.2061 0.3569 0.5898 ( 3386 PWs) bands (ev): -91.5751 -91.5751 -91.5677 -91.5677 3.0814 3.0814 4.9298 4.9298 4.9486 4.9486 6.4249 6.4249 6.5325 6.5325 10.3528 10.3528 12.5125 12.5125 12.6149 12.6149 k = 0.2000 0.3464 0.5898 ( 3386 PWs) bands (ev): -91.5753 -91.5753 -91.5675 -91.5675 3.0753 3.0753 4.8408 4.8408 5.0222 5.0222 6.4295 6.4295 6.5752 6.5752 10.2518 10.2518 12.5002 12.5002 12.6283 12.6283 k = 0.1939 0.3359 0.5898 ( 3382 PWs) bands (ev): -91.5755 -91.5755 -91.5673 -91.5673 3.0705 3.0705 4.7471 4.7471 5.1016 5.1016 6.4348 6.4348 6.6219 6.6219 10.1528 10.1528 12.4165 12.4165 12.7065 12.7065 k = 0.1879 0.3254 0.5898 ( 3382 PWs) bands (ev): -91.5756 -91.5756 -91.5671 -91.5671 3.0668 3.0668 4.6538 4.6538 5.1823 5.1823 6.4414 6.4414 6.6718 6.6718 10.0558 10.0558 12.3277 12.3277 12.7828 12.7828 k = 0.1818 0.3149 0.5898 ( 3378 PWs) bands (ev): -91.5758 -91.5758 -91.5670 -91.5670 3.0644 3.0644 4.5611 4.5611 5.2640 5.2640 6.4497 6.4497 6.7245 6.7245 9.9610 9.9610 12.2377 12.2377 12.8533 12.8533 k = 0.1758 0.3044 0.5898 ( 3382 PWs) bands (ev): -91.5760 -91.5760 -91.5668 -91.5668 3.0629 3.0629 4.4694 4.4694 5.3467 5.3467 6.4600 6.4600 6.7798 6.7798 9.8686 9.8686 12.1471 12.1471 12.9172 12.9172 k = 0.1697 0.2939 0.5898 ( 3382 PWs) bands (ev): -91.5761 -91.5761 -91.5666 -91.5666 3.0624 3.0624 4.3789 4.3789 5.4304 5.4304 6.4724 6.4724 6.8376 6.8376 9.7785 9.7785 12.0561 12.0561 12.9743 12.9743 k = 0.1636 0.2834 0.5898 ( 3378 PWs) bands (ev): -91.5763 -91.5763 -91.5665 -91.5665 3.0628 3.0628 4.2898 4.2898 5.5149 5.5149 6.4871 6.4871 6.8978 6.8978 9.6910 9.6910 11.9648 11.9648 13.0232 13.0232 k = 0.1576 0.2729 0.5898 ( 3370 PWs) bands (ev): -91.5764 -91.5764 -91.5663 -91.5663 3.0640 3.0640 4.2024 4.2024 5.6001 5.6001 6.5041 6.5041 6.9601 6.9601 9.6060 9.6060 11.8734 11.8734 13.0046 13.0046 k = 0.1515 0.2624 0.5898 ( 3362 PWs) bands (ev): -91.5766 -91.5766 -91.5662 -91.5662 3.0658 3.0658 4.1168 4.1168 5.6861 5.6861 6.5235 6.5235 7.0246 7.0246 9.5238 9.5238 11.7818 11.7818 12.8464 12.8464 k = 0.1455 0.2519 0.5898 ( 3364 PWs) bands (ev): -91.5767 -91.5767 -91.5660 -91.5660 3.0683 3.0683 4.0333 4.0333 5.7726 5.7726 6.5454 6.5454 7.0910 7.0910 9.4443 9.4443 11.6901 11.6901 12.6826 12.6826 k = 0.1394 0.2414 0.5898 ( 3368 PWs) bands (ev): -91.5769 -91.5769 -91.5659 -91.5659 3.0712 3.0712 3.9520 3.9520 5.8595 5.8595 6.5698 6.5698 7.1593 7.1593 9.3676 9.3676 11.5985 11.5985 12.5198 12.5198 k = 0.1333 0.2309 0.5898 ( 3368 PWs) bands (ev): -91.5770 -91.5770 -91.5657 -91.5657 3.0746 3.0746 3.8731 3.8731 5.9468 5.9468 6.5966 6.5966 7.2292 7.2292 9.2939 9.2939 11.5070 11.5070 12.3586 12.3586 k = 0.1273 0.2204 0.5898 ( 3368 PWs) bands (ev): -91.5772 -91.5772 -91.5656 -91.5656 3.0783 3.0783 3.7967 3.7967 6.0343 6.0343 6.6259 6.6259 7.3005 7.3005 9.2231 9.2231 11.4157 11.4157 12.1995 12.1995 k = 0.1212 0.2099 0.5898 ( 3372 PWs) bands (ev): -91.5773 -91.5773 -91.5655 -91.5655 3.0823 3.0823 3.7230 3.7230 6.1218 6.1218 6.6576 6.6576 7.3731 7.3731 9.1553 9.1553 11.3248 11.3248 12.0427 12.0427 k = 0.1152 0.1994 0.5898 ( 3372 PWs) bands (ev): -91.5774 -91.5774 -91.5654 -91.5654 3.0865 3.0865 3.6521 3.6521 6.2093 6.2093 6.6916 6.6916 7.4468 7.4468 9.0906 9.0906 11.2343 11.2343 11.8887 11.8887 k = 0.1091 0.1890 0.5898 ( 3372 PWs) bands (ev): -91.5775 -91.5775 -91.5652 -91.5652 3.0909 3.0909 3.5841 3.5841 6.2963 6.2963 6.7279 6.7279 7.5212 7.5212 9.0290 9.0290 11.1445 11.1445 11.7376 11.7376 k = 0.1030 0.1785 0.5898 ( 3372 PWs) bands (ev): -91.5776 -91.5776 -91.5651 -91.5651 3.0953 3.0953 3.5192 3.5192 6.3829 6.3829 6.7664 6.7664 7.5961 7.5961 8.9706 8.9706 11.0555 11.0555 11.5897 11.5897 k = 0.0970 0.1680 0.5898 ( 3372 PWs) bands (ev): -91.5777 -91.5777 -91.5650 -91.5650 3.0997 3.0997 3.4574 3.4574 6.4687 6.4687 6.8068 6.8068 7.6711 7.6711 8.9153 8.9153 10.9676 10.9676 11.4455 11.4455 k = 0.0909 0.1575 0.5898 ( 3364 PWs) bands (ev): -91.5778 -91.5778 -91.5649 -91.5649 3.1040 3.1040 3.3989 3.3989 6.5533 6.5533 6.8490 6.8490 7.7459 7.7459 8.8633 8.8633 10.8810 10.8810 11.3052 11.3052 k = 0.0848 0.1470 0.5898 ( 3360 PWs) bands (ev): -91.5779 -91.5779 -91.5648 -91.5648 3.1082 3.1082 3.3438 3.3438 6.6366 6.6366 6.8927 6.8927 7.8200 7.8200 8.8146 8.8146 10.7959 10.7959 11.1691 11.1691 k = 0.0788 0.1365 0.5898 ( 3362 PWs) bands (ev): -91.5780 -91.5780 -91.5647 -91.5647 3.1122 3.1122 3.2922 3.2922 6.7182 6.7182 6.9377 6.9377 7.8931 7.8931 8.7692 8.7692 10.7128 10.7128 11.0379 11.0379 k = 0.0727 0.1260 0.5898 ( 3370 PWs) bands (ev): -91.5781 -91.5781 -91.5646 -91.5646 3.1160 3.1160 3.2442 3.2442 6.7975 6.7975 6.9835 6.9835 7.9645 7.9645 8.7272 8.7272 10.6320 10.6320 10.9118 10.9118 k = 0.0667 0.1155 0.5898 ( 3374 PWs) bands (ev): -91.5782 -91.5782 -91.5646 -91.5646 3.1192 3.1192 3.2001 3.2001 6.8742 6.8742 7.0297 7.0297 8.0338 8.0338 8.6886 8.6886 10.5539 10.5539 10.7915 10.7915 k = 0.0606 0.1050 0.5898 ( 3370 PWs) bands (ev): -91.5783 -91.5783 -91.5645 -91.5645 3.1211 3.1211 3.1607 3.1607 6.9476 6.9476 7.0759 7.0759 8.1002 8.1002 8.6535 8.6535 10.4791 10.4791 10.6775 10.6775 k = 0.0545 0.0945 0.5898 ( 3372 PWs) bands (ev): -91.5783 -91.5783 -91.5644 -91.5644 3.1127 3.1127 3.1352 3.1352 7.0172 7.0172 7.1216 7.1216 8.1631 8.1631 8.6219 8.6219 10.4082 10.4082 10.5705 10.5705 k = 0.0485 0.0840 0.5898 ( 3364 PWs) bands (ev): -91.5784 -91.5784 -91.5644 -91.5644 3.0844 3.0844 3.1329 3.1329 7.0823 7.0823 7.1660 7.1660 8.2218 8.2218 8.5940 8.5940 10.3417 10.3417 10.4712 10.4712 k = 0.0424 0.0735 0.5898 ( 3368 PWs) bands (ev): -91.5784 -91.5784 -91.5643 -91.5643 3.0557 3.0557 3.1346 3.1346 7.1420 7.1420 7.2087 7.2087 8.2753 8.2753 8.5699 8.5699 10.2803 10.2803 10.3805 10.3805 k = 0.0364 0.0630 0.5898 ( 3364 PWs) bands (ev): -91.5785 -91.5785 -91.5643 -91.5643 3.0303 3.0303 3.1366 3.1366 7.1954 7.1954 7.2488 7.2488 8.3226 8.3226 8.5500 8.5500 10.2249 10.2249 10.2992 10.2992 k = 0.0303 0.0525 0.5898 ( 3360 PWs) bands (ev): -91.5785 -91.5785 -91.5642 -91.5642 3.0086 3.0086 3.1384 3.1384 7.2416 7.2416 7.2856 7.2856 8.3627 8.3627 8.5346 8.5346 10.1762 10.1762 10.2282 10.2282 k = 0.0242 0.0420 0.5898 ( 3360 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 2.9907 2.9907 3.1399 3.1399 7.2800 7.2800 7.3182 7.3182 8.3941 8.3941 8.5245 8.5245 10.1349 10.1349 10.1684 10.1684 k = 0.0182 0.0315 0.5898 ( 3368 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 2.9768 2.9768 3.1411 3.1411 7.3099 7.3099 7.3455 7.3455 8.4157 8.4157 8.5202 8.5202 10.1019 10.1019 10.1208 10.1208 k = 0.0121 0.0210 0.5898 ( 3372 PWs) bands (ev): -91.5786 -91.5786 -91.5642 -91.5642 2.9668 2.9668 3.1420 3.1420 7.3313 7.3313 7.3662 7.3662 8.4278 8.4278 8.5208 8.5208 10.0777 10.0777 10.0862 10.0862 k = 0.0061 0.0105 0.5898 ( 3382 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.9609 2.9609 3.1426 3.1426 7.3442 7.3442 7.3791 7.3791 8.4332 8.4332 8.5232 8.5232 10.0629 10.0629 10.0652 10.0652 k = 0.0000 0.0000 0.5898 ( 3378 PWs) bands (ev): -91.5786 -91.5786 -91.5641 -91.5641 2.9589 2.9589 3.1427 3.1427 7.3484 7.3484 7.3834 7.3834 8.4346 8.4346 8.5245 8.5245 10.0576 10.0576 10.0586 10.0586 k = 0.5000 0.2887 0.5898 ( 3368 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9711 2.9711 5.3351 5.3351 5.3701 5.3701 5.5713 5.5713 6.6132 6.6132 10.7891 10.7891 11.7223 11.7223 14.2168 14.2168 k = 0.5000 0.2887 0.5777 ( 3372 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9714 2.9714 5.3048 5.3048 5.3679 5.3679 5.6043 5.6043 6.6143 6.6143 10.7884 10.7884 11.7207 11.7207 14.1729 14.1729 k = 0.5000 0.2887 0.5657 ( 3372 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9721 2.9721 5.2338 5.2338 5.3707 5.3707 5.6746 5.6746 6.6179 6.6179 10.7861 10.7861 11.7160 11.7160 14.0704 14.0704 k = 0.5000 0.2887 0.5537 ( 3376 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9732 2.9732 5.1488 5.1488 5.3776 5.3776 5.7558 5.7558 6.6237 6.6237 10.7824 10.7824 11.7082 11.7082 13.9452 13.9452 k = 0.5000 0.2887 0.5416 ( 3376 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9748 2.9748 5.0589 5.0589 5.3877 5.3877 5.8400 5.8400 6.6320 6.6320 10.7771 10.7771 11.6972 11.6972 13.8131 13.8131 k = 0.5000 0.2887 0.5296 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9769 2.9769 4.9669 4.9669 5.4008 5.4008 5.9242 5.9242 6.6425 6.6425 10.7705 10.7705 11.6830 11.6830 13.6808 13.6808 k = 0.5000 0.2887 0.5176 ( 3374 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9794 2.9794 4.8738 4.8738 5.4168 5.4168 6.0073 6.0073 6.6554 6.6554 10.7624 10.7624 11.6654 11.6654 13.5514 13.5514 k = 0.5000 0.2887 0.5055 ( 3370 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9822 2.9822 4.7804 4.7804 5.4358 5.4358 6.0885 6.0885 6.6707 6.6707 10.7530 10.7530 11.6444 11.6444 13.4270 13.4270 k = 0.5000 0.2887 0.4935 ( 3376 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9855 2.9855 4.6870 4.6870 5.4576 5.4576 6.1671 6.1671 6.6883 6.6883 10.7423 10.7423 11.6199 11.6199 13.3090 13.3090 k = 0.5000 0.2887 0.4815 ( 3368 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9891 2.9891 4.5938 4.5938 5.4822 5.4822 6.2427 6.2427 6.7082 6.7082 10.7303 10.7303 11.5919 11.5919 13.1985 13.1985 k = 0.5000 0.2887 0.4694 ( 3364 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9930 2.9930 4.5011 4.5011 5.5095 5.5095 6.3148 6.3148 6.7305 6.7305 10.7172 10.7172 11.5604 11.5604 13.0966 13.0966 k = 0.5000 0.2887 0.4574 ( 3378 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9972 2.9972 4.4090 4.4090 5.5397 5.5397 6.3830 6.3830 6.7550 6.7550 10.7030 10.7030 11.5256 11.5256 13.0040 13.0040 k = 0.5000 0.2887 0.4453 ( 3376 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0017 3.0017 4.3177 4.3177 5.5725 5.5725 6.4468 6.4468 6.7817 6.7817 10.6877 10.6877 11.4875 11.4875 12.9213 12.9213 k = 0.5000 0.2887 0.4333 ( 3376 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0064 3.0064 4.2272 4.2272 5.6079 5.6079 6.5059 6.5059 6.8106 6.8106 10.6715 10.6715 11.4466 11.4466 12.8490 12.8490 k = 0.5000 0.2887 0.4213 ( 3386 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0113 3.0113 4.1377 4.1377 5.6460 5.6460 6.5599 6.5599 6.8415 6.8415 10.6545 10.6545 11.4034 11.4034 12.7874 12.7874 k = 0.5000 0.2887 0.4092 ( 3376 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0164 3.0164 4.0493 4.0493 5.6865 5.6865 6.6085 6.6085 6.8743 6.8743 10.6366 10.6366 11.3585 11.3585 12.7364 12.7364 k = 0.5000 0.2887 0.3972 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0216 3.0216 3.9622 3.9622 5.7295 5.7295 6.6515 6.6515 6.9090 6.9090 10.6181 10.6181 11.3125 11.3125 12.6962 12.6962 k = 0.5000 0.2887 0.3852 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0268 3.0268 3.8763 3.8763 5.7749 5.7749 6.6886 6.6886 6.9454 6.9454 10.5990 10.5990 11.2662 11.2662 12.6664 12.6664 k = 0.5000 0.2887 0.3731 ( 3384 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0322 3.0322 3.7918 3.7918 5.8226 5.8226 6.7196 6.7196 6.9836 6.9836 10.5793 10.5793 11.2203 11.2203 12.6468 12.6468 k = 0.5000 0.2887 0.3611 ( 3386 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0375 3.0375 3.7088 3.7088 5.8726 5.8726 6.7444 6.7444 7.0234 7.0234 10.5593 10.5593 11.1755 11.1755 12.6371 12.6371 k = 0.5000 0.2887 0.3491 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0429 3.0429 3.6274 3.6274 5.9246 5.9246 6.7628 6.7628 7.0650 7.0650 10.5389 10.5389 11.1321 11.1321 12.6366 12.6366 k = 0.5000 0.2887 0.3370 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0481 3.0481 3.5476 3.5476 5.9787 5.9787 6.7748 6.7748 7.1082 7.1082 10.5183 10.5183 11.0907 11.0907 12.6146 12.6146 k = 0.5000 0.2887 0.3250 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0533 3.0533 3.4696 3.4696 6.0346 6.0346 6.7806 6.7806 7.1531 7.1531 10.4976 10.4976 11.0514 11.0514 12.5033 12.5033 k = 0.5000 0.2887 0.3129 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0584 3.0584 3.3935 3.3935 6.0924 6.0924 6.7805 6.7805 7.1995 7.1995 10.4768 10.4768 11.0145 11.0145 12.3909 12.3909 k = 0.5000 0.2887 0.3009 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0633 3.0633 3.3194 3.3194 6.1518 6.1518 6.7747 6.7747 7.2474 7.2474 10.4560 10.4560 10.9798 10.9798 12.2799 12.2799 k = 0.5000 0.2887 0.2889 ( 3370 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0678 3.0678 3.2475 3.2475 6.2128 6.2128 6.7638 6.7638 7.2965 7.2965 10.4354 10.4354 10.9475 10.9475 12.1704 12.1704 k = 0.5000 0.2887 0.2768 ( 3370 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0714 3.0714 3.1784 3.1784 6.2751 6.2751 6.7483 6.7483 7.3467 7.3467 10.4150 10.4150 10.9173 10.9173 12.0625 12.0625 k = 0.5000 0.2887 0.2648 ( 3370 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0707 3.0707 3.1156 3.1156 6.3386 6.3386 6.7288 6.7288 7.3978 7.3978 10.3948 10.3948 10.8891 10.8891 11.9564 11.9564 k = 0.5000 0.2887 0.2528 ( 3370 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 3.0350 3.0350 3.0899 3.0899 6.4032 6.4032 6.7057 6.7057 7.4495 7.4495 10.3750 10.3750 10.8627 10.8627 11.8520 11.8520 k = 0.5000 0.2887 0.2407 ( 3366 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9750 2.9750 3.0907 3.0907 6.4686 6.4686 6.6798 6.6798 7.5017 7.5017 10.3557 10.3557 10.8381 10.8381 11.7496 11.7496 k = 0.5000 0.2887 0.2287 ( 3366 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.9148 2.9148 3.0938 3.0938 6.5346 6.5346 6.6516 6.6516 7.5540 7.5540 10.3369 10.3369 10.8150 10.8150 11.6492 11.6492 k = 0.5000 0.2887 0.2167 ( 3370 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.8566 2.8566 3.0973 3.0973 6.6010 6.6010 6.6217 6.6217 7.6064 7.6064 10.3186 10.3186 10.7933 10.7933 11.5509 11.5509 k = 0.5000 0.2887 0.2046 ( 3374 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.8007 2.8007 3.1008 3.1008 6.5906 6.5906 6.6675 6.6675 7.6584 7.6584 10.3009 10.3009 10.7730 10.7730 11.4550 11.4550 k = 0.5000 0.2887 0.1926 ( 3370 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.7475 2.7475 3.1042 3.1042 6.5588 6.5588 6.7339 6.7339 7.7097 7.7097 10.2840 10.2840 10.7539 10.7539 11.3616 11.3616 k = 0.5000 0.2887 0.1805 ( 3378 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.6970 2.6970 3.1074 3.1074 6.5269 6.5269 6.7998 6.7998 7.7602 7.7602 10.2678 10.2678 10.7359 10.7359 11.2708 11.2708 k = 0.5000 0.2887 0.1685 ( 3378 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.6492 2.6492 3.1104 3.1104 6.4952 6.4952 6.8650 6.8650 7.8095 7.8095 10.2523 10.2523 10.7191 10.7191 11.1831 11.1831 k = 0.5000 0.2887 0.1565 ( 3374 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.6044 2.6044 3.1131 3.1131 6.4641 6.4641 6.9289 6.9289 7.8573 7.8573 10.2377 10.2377 10.7034 10.7034 11.0985 11.0985 k = 0.5000 0.2887 0.1444 ( 3374 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.5626 2.5626 3.1157 3.1157 6.4341 6.4341 6.9913 6.9913 7.9032 7.9032 10.2241 10.2241 10.6887 10.6887 11.0176 11.0176 k = 0.5000 0.2887 0.1324 ( 3378 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.5238 2.5238 3.1181 3.1181 6.4054 6.4054 7.0517 7.0517 7.9470 7.9470 10.2113 10.2113 10.6750 10.6750 10.9406 10.9406 k = 0.5000 0.2887 0.1204 ( 3372 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.4881 2.4881 3.1203 3.1203 6.3783 6.3783 7.1097 7.1097 7.9883 7.9883 10.1995 10.1995 10.6623 10.6623 10.8681 10.8681 k = 0.5000 0.2887 0.1083 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.4556 2.4556 3.1222 3.1222 6.3532 6.3532 7.1646 7.1646 8.0269 8.0269 10.1887 10.1887 10.6503 10.6503 10.8006 10.8006 k = 0.5000 0.2887 0.0963 ( 3384 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.4264 2.4264 3.1239 3.1239 6.3301 6.3301 7.2159 7.2159 8.0623 8.0623 10.1789 10.1789 10.6386 10.6386 10.7391 10.7391 k = 0.5000 0.2887 0.0843 ( 3388 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.4004 2.4004 3.1255 3.1255 6.3093 6.3093 7.2632 7.2632 8.0944 8.0944 10.1701 10.1701 10.6257 10.6257 10.6857 10.6857 k = 0.5000 0.2887 0.0722 ( 3388 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3779 2.3779 3.1268 3.1268 6.2910 6.2910 7.3057 7.3057 8.1228 8.1228 10.1625 10.1625 10.6052 10.6052 10.6473 10.6473 k = 0.5000 0.2887 0.0602 ( 3380 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3587 2.3587 3.1279 3.1279 6.2752 6.2752 7.3430 7.3430 8.1473 8.1473 10.1559 10.1559 10.5722 10.5722 10.6293 10.6293 k = 0.5000 0.2887 0.0481 ( 3378 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3429 2.3429 3.1288 3.1288 6.2622 6.2622 7.3744 7.3744 8.1677 8.1677 10.1505 10.1505 10.5385 10.5385 10.6204 10.6204 k = 0.5000 0.2887 0.0361 ( 3378 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3307 2.3307 3.1295 3.1295 6.2520 6.2520 7.3994 7.3994 8.1837 8.1837 10.1462 10.1462 10.5104 10.5104 10.6148 10.6148 k = 0.5000 0.2887 0.0241 ( 3378 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3219 2.3219 3.1300 3.1300 6.2446 6.2446 7.4176 7.4176 8.1953 8.1953 10.1432 10.1432 10.4897 10.4897 10.6111 10.6111 k = 0.5000 0.2887 0.0120 ( 3378 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3166 2.3166 3.1303 3.1303 6.2402 6.2402 7.4287 7.4287 8.2023 8.2023 10.1413 10.1413 10.4770 10.4770 10.6090 10.6090 k = 0.5000 0.2887-0.0000 ( 3372 PWs) bands (ev): -91.5738 -91.5738 -91.5690 -91.5690 2.3148 2.3148 3.1304 3.1304 6.2387 6.2387 7.4324 7.4324 8.2046 8.2046 10.1407 10.1407 10.4728 10.4728 10.6083 10.6083 k = 0.3333 0.5774-0.0000 ( 3348 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4394 3.4394 3.5197 3.5197 3.7571 3.7571 8.9035 8.9035 8.9749 8.9749 9.0175 9.0175 9.9135 9.9135 9.9806 9.9806 k = 0.3333 0.5774 0.0120 ( 3342 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4396 3.4396 3.5199 3.5199 3.7595 3.7595 8.8961 8.8961 8.9628 8.9628 9.0157 9.0157 9.9254 9.9254 9.9913 9.9913 k = 0.3333 0.5774 0.0241 ( 3348 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4402 3.4402 3.5204 3.5204 3.7664 3.7664 8.8724 8.8724 8.9283 8.9283 9.0132 9.0132 9.9593 9.9593 10.0220 10.0220 k = 0.3333 0.5774 0.0361 ( 3348 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4412 3.4412 3.5212 3.5212 3.7780 3.7780 8.8308 8.8308 8.8754 8.8754 9.0149 9.0149 10.0112 10.0112 10.0696 10.0696 k = 0.3333 0.5774 0.0481 ( 3342 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4426 3.4426 3.5224 3.5224 3.7942 3.7942 8.7736 8.7736 8.8090 8.8090 9.0222 9.0222 10.0763 10.0763 10.1301 10.1301 k = 0.3333 0.5774 0.0602 ( 3342 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4443 3.4443 3.5239 3.5239 3.8149 3.8149 8.7047 8.7047 8.7330 8.7330 9.0347 9.0347 10.1506 10.1506 10.2002 10.2002 k = 0.3333 0.5774 0.0722 ( 3342 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4465 3.4465 3.5257 3.5257 3.8401 3.8401 8.6277 8.6277 8.6505 8.6505 9.0517 9.0517 10.2312 10.2312 10.2770 10.2770 k = 0.3333 0.5774 0.0843 ( 3342 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4490 3.4490 3.5278 3.5278 3.8698 3.8698 8.5451 8.5451 8.5635 8.5635 9.0727 9.0727 10.3160 10.3160 10.3584 10.3584 k = 0.3333 0.5774 0.0963 ( 3348 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4519 3.4519 3.5301 3.5301 3.9038 3.9038 8.4586 8.4586 8.4736 8.4736 9.0975 9.0975 10.4034 10.4034 10.4430 10.4430 k = 0.3333 0.5774 0.1083 ( 3348 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4552 3.4552 3.5328 3.5328 3.9420 3.9420 8.3697 8.3697 8.3818 8.3818 9.1258 9.1258 10.4924 10.4924 10.5296 10.5296 k = 0.3333 0.5774 0.1204 ( 3348 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4588 3.4588 3.5356 3.5356 3.9845 3.9845 8.2792 8.2792 8.2891 8.2891 9.1575 9.1575 10.5822 10.5822 10.6174 10.6174 k = 0.3333 0.5774 0.1324 ( 3348 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4627 3.4627 3.5388 3.5388 4.0310 4.0310 8.1879 8.1879 8.1960 8.1960 9.1926 9.1926 10.6724 10.6724 10.7058 10.7058 k = 0.3333 0.5774 0.1444 ( 3360 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4669 3.4669 3.5421 3.5421 4.0814 4.0814 8.0963 8.0963 8.1030 8.1030 9.2309 9.2309 10.7624 10.7624 10.7943 10.7943 k = 0.3333 0.5774 0.1565 ( 3354 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4714 3.4714 3.5456 3.5456 4.1357 4.1357 8.0049 8.0049 8.0104 8.0104 9.2723 9.2723 10.8519 10.8519 10.8826 10.8826 k = 0.3333 0.5774 0.1685 ( 3354 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4762 3.4762 3.5493 3.5493 4.1937 4.1937 7.9139 7.9139 7.9186 7.9186 9.3168 9.3168 10.9407 10.9407 10.9703 10.9703 k = 0.3333 0.5774 0.1805 ( 3351 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4812 3.4812 3.5531 3.5531 4.2552 4.2552 7.8237 7.8237 7.8279 7.8279 9.3642 9.3642 11.0285 11.0285 11.0573 11.0573 k = 0.3333 0.5774 0.1926 ( 3339 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4864 3.4864 3.5570 3.5570 4.3201 4.3201 7.7346 7.7346 7.7385 7.7385 9.4145 9.4145 11.1152 11.1152 11.1434 11.1434 k = 0.3333 0.5774 0.2046 ( 3351 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4918 3.4918 3.5610 3.5610 4.3882 4.3882 7.6468 7.6468 7.6506 7.6506 9.4674 9.4674 11.2006 11.2006 11.2283 11.2283 k = 0.3333 0.5774 0.2167 ( 3351 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.4973 3.4973 3.5650 3.5650 4.4594 4.4594 7.5605 7.5605 7.5644 7.5644 9.5229 9.5229 11.2846 11.2846 11.3120 11.3120 k = 0.3333 0.5774 0.2287 ( 3357 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5030 3.5030 3.5691 3.5691 4.5334 4.5334 7.4759 7.4759 7.4800 7.4800 9.5809 9.5809 11.3671 11.3671 11.3943 11.3943 k = 0.3333 0.5774 0.2407 ( 3366 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5088 3.5088 3.5731 3.5731 4.6100 4.6100 7.3930 7.3930 7.3976 7.3976 9.6410 9.6410 11.4480 11.4480 11.4751 11.4751 k = 0.3333 0.5774 0.2528 ( 3366 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5146 3.5146 3.5772 3.5772 4.6890 4.6890 7.3122 7.3122 7.3173 7.3173 9.7031 9.7031 11.5272 11.5272 11.5543 11.5543 k = 0.3333 0.5774 0.2648 ( 3354 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5205 3.5205 3.5812 3.5812 4.7702 4.7702 7.2334 7.2334 7.2393 7.2393 9.7670 9.7670 11.6047 11.6047 11.6319 11.6319 k = 0.3333 0.5774 0.2768 ( 3354 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5263 3.5263 3.5851 3.5851 4.8534 4.8534 7.1569 7.1569 7.1636 7.1636 9.8323 9.8323 11.6803 11.6803 11.7077 11.7077 k = 0.3333 0.5774 0.2889 ( 3354 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5321 3.5321 3.5888 3.5888 4.9382 4.9382 7.0827 7.0827 7.0904 7.0904 9.8989 9.8989 11.7539 11.7539 11.7817 11.7817 k = 0.3333 0.5774 0.3009 ( 3354 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5379 3.5379 3.5925 3.5925 5.0245 5.0245 7.0109 7.0109 7.0198 7.0198 9.9663 9.9663 11.8256 11.8256 11.8538 11.8538 k = 0.3333 0.5774 0.3129 ( 3375 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5436 3.5436 3.5960 3.5960 5.1118 5.1118 6.9417 6.9417 6.9518 6.9518 10.0341 10.0341 11.8953 11.8953 11.9239 11.9239 k = 0.3333 0.5774 0.3250 ( 3375 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5492 3.5492 3.5993 3.5993 5.2000 5.2000 6.8751 6.8751 6.8864 6.8864 10.1021 10.1021 11.9628 11.9628 11.9920 11.9920 k = 0.3333 0.5774 0.3370 ( 3378 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5546 3.5546 3.6024 3.6024 5.2887 5.2887 6.8112 6.8112 6.8239 6.8239 10.1696 10.1696 12.0282 12.0282 12.0580 12.0580 k = 0.3333 0.5774 0.3491 ( 3372 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5599 3.5599 3.6053 3.6053 5.3776 5.3776 6.7500 6.7500 6.7642 6.7642 10.2363 10.2363 12.0913 12.0913 12.1218 12.1218 k = 0.3333 0.5774 0.3611 ( 3372 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5650 3.5650 3.6081 3.6081 5.4662 5.4662 6.6917 6.6917 6.7073 6.7073 10.3016 10.3016 12.1521 12.1521 12.1833 12.1833 k = 0.3333 0.5774 0.3731 ( 3360 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5699 3.5699 3.6105 3.6105 5.5543 5.5543 6.6364 6.6364 6.6534 6.6534 10.3650 10.3650 12.2105 12.2105 12.2425 12.2425 k = 0.3333 0.5774 0.3852 ( 3360 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5745 3.5745 3.6128 3.6128 5.6414 5.6414 6.5840 6.5840 6.6023 6.6023 10.4260 10.4260 12.2665 12.2665 12.2992 12.2992 k = 0.3333 0.5774 0.3972 ( 3378 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5790 3.5790 3.6148 3.6148 5.7271 5.7271 6.5347 6.5347 6.5543 6.5543 10.4839 10.4839 12.3199 12.3199 12.3534 12.3534 k = 0.3333 0.5774 0.4092 ( 3384 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5831 3.5831 3.6166 3.6166 5.8108 5.8108 6.4887 6.4887 6.5092 6.5092 10.5384 10.5384 12.3708 12.3708 12.4051 12.4051 k = 0.3333 0.5774 0.4213 ( 3384 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5870 3.5870 3.6182 3.6182 5.8920 5.8920 6.4460 6.4460 6.4671 6.4671 10.5889 10.5889 12.4189 12.4189 12.4540 12.4540 k = 0.3333 0.5774 0.4333 ( 3390 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5907 3.5907 3.6195 3.6195 5.9700 5.9700 6.4070 6.4070 6.4279 6.4279 10.6350 10.6350 12.4643 12.4643 12.5002 12.5002 k = 0.3333 0.5774 0.4453 ( 3384 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5940 3.5940 3.6207 3.6207 6.0437 6.0437 6.3723 6.3723 6.3918 6.3918 10.6764 10.6764 12.5068 12.5068 12.5435 12.5435 k = 0.3333 0.5774 0.4574 ( 3390 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5971 3.5971 3.6216 3.6216 6.1111 6.1111 6.3433 6.3433 6.3586 6.3586 10.7129 10.7129 12.5464 12.5464 12.5838 12.5838 k = 0.3333 0.5774 0.4694 ( 3384 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.5999 3.5999 3.6224 3.6224 6.1674 6.1674 6.3245 6.3245 6.3284 6.3284 10.7445 10.7445 12.5829 12.5829 12.6211 12.6211 k = 0.3333 0.5774 0.4815 ( 3384 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6024 3.6024 3.6231 3.6231 6.2009 6.2009 6.3012 6.3012 6.3270 6.3270 10.7713 10.7713 12.6163 12.6163 12.6552 12.6552 k = 0.3333 0.5774 0.4935 ( 3390 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6046 3.6046 3.6236 3.6236 6.2047 6.2047 6.2768 6.2768 6.3571 6.3571 10.7934 10.7934 12.6466 12.6466 12.6861 12.6861 k = 0.3333 0.5774 0.5055 ( 3384 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6066 3.6066 3.6240 3.6240 6.1937 6.1937 6.2554 6.2554 6.3995 6.3995 10.8113 10.8113 12.6735 12.6735 12.7135 12.7135 k = 0.3333 0.5774 0.5176 ( 3384 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6083 3.6083 3.6243 3.6243 6.1795 6.1795 6.2369 6.2369 6.4422 6.4422 10.8253 10.8253 12.6970 12.6970 12.7376 12.7376 k = 0.3333 0.5774 0.5296 ( 3381 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6097 3.6097 3.6245 3.6245 6.1657 6.1657 6.2213 6.2213 6.4809 6.4809 10.8360 10.8360 12.7171 12.7171 12.7581 12.7581 k = 0.3333 0.5774 0.5416 ( 3381 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6108 3.6108 3.6247 3.6247 6.1539 6.1539 6.2085 6.2085 6.5139 6.5139 10.8438 10.8438 12.7336 12.7336 12.7750 12.7750 k = 0.3333 0.5774 0.5537 ( 3387 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6117 3.6117 3.6248 3.6248 6.1443 6.1443 6.1986 6.1986 6.5402 6.5402 10.8492 10.8492 12.7465 12.7465 12.7883 12.7883 k = 0.3333 0.5774 0.5657 ( 3387 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6124 3.6124 3.6248 3.6248 6.1374 6.1374 6.1916 6.1916 6.5594 6.5594 10.8528 10.8528 12.7558 12.7558 12.7978 12.7978 k = 0.3333 0.5774 0.5777 ( 3384 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6127 3.6127 3.6249 3.6249 6.1333 6.1333 6.1873 6.1873 6.5710 6.5710 10.8548 10.8548 12.7614 12.7614 12.8035 12.8035 k = 0.3333 0.5774 0.5898 ( 3390 PWs) bands (ev): -91.5714 -91.5714 -91.5714 -91.5714 3.6129 3.6129 3.6249 3.6249 6.1319 6.1319 6.1859 6.1859 6.5749 6.5749 10.8555 10.8555 12.7632 12.7632 12.8054 12.8054 Writing output data file ZrBe2.save init_run : 0.14s CPU 0.25s WALL ( 1 calls) electrons : 49.10s CPU 50.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 49.10s CPU 50.33s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 418 calls) cegterg : 43.24s CPU 44.05s WALL ( 520 calls) Called by sum_band: Called by *egterg: h_psi : 27.65s CPU 28.45s WALL ( 7700 calls) s_psi : 0.35s CPU 0.40s WALL ( 7700 calls) g_psi : 0.08s CPU 0.10s WALL ( 6762 calls) cdiaghg : 16.32s CPU 16.52s WALL ( 7180 calls) cegterg:over : 1.32s CPU 1.34s WALL ( 6762 calls) cegterg:upda : 1.12s CPU 1.10s WALL ( 6762 calls) cegterg:last : 0.58s CPU 0.62s WALL ( 1473 calls) cdiaghg:chol : 1.00s CPU 0.89s WALL ( 7180 calls) cdiaghg:inve : 0.19s CPU 0.18s WALL ( 7180 calls) cdiaghg:para : 1.11s CPU 1.18s WALL ( 14360 calls) Called by h_psi: h_psi:vloc : 26.27s CPU 27.05s WALL ( 7700 calls) h_psi:vnl : 1.31s CPU 1.36s WALL ( 7700 calls) add_vuspsi : 0.48s CPU 0.56s WALL ( 7700 calls) General routines calbec : 0.82s CPU 0.78s WALL ( 7700 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 23.68s CPU 24.40s WALL ( 394840 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.13s WALL ( 836 calls) Parallel routines fft_scatter : 9.58s CPU 10.16s WALL ( 394863 calls) PWSCF : 0m56.65s CPU 1m 8.11s WALL This run was terminated on: 14:24:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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