Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:56:44 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: ./ZrH.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 16 5 542 460 78 Max 19 17 7 549 479 81 Sum 665 593 185 19637 16803 2871 bravais-lattice index = 14 lattice parameter (alat) = 6.1280 a.u. unit-cell volume = 351.1271 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.127988 celldm(2)= 1.000000 celldm(3)= 1.525846 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.525846 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.655374 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) H 1.00 1.00790 H( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 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 ) ( 0 -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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 439 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022779 k( 2) = ( 0.0000000 0.0102041 -0.0000000), wk = 0.0022779 k( 3) = ( 0.0000000 0.0204082 -0.0000000), wk = 0.0022779 k( 4) = ( 0.0000000 0.0306122 -0.0000000), wk = 0.0022779 k( 5) = ( 0.0000000 0.0408163 -0.0000000), wk = 0.0022779 k( 6) = ( 0.0000000 0.0510204 -0.0000000), wk = 0.0022779 k( 7) = ( 0.0000000 0.0612245 -0.0000000), wk = 0.0022779 k( 8) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0022779 k( 9) = ( 0.0000000 0.0816327 -0.0000000), wk = 0.0022779 k( 10) = ( 0.0000000 0.0918367 -0.0000000), wk = 0.0022779 k( 11) = ( 0.0000000 0.1020408 -0.0000000), wk = 0.0022779 k( 12) = ( 0.0000000 0.1122449 -0.0000000), wk = 0.0022779 k( 13) = ( 0.0000000 0.1224490 -0.0000000), wk = 0.0022779 k( 14) = ( 0.0000000 0.1326531 -0.0000000), wk = 0.0022779 k( 15) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0022779 k( 16) = ( 0.0000000 0.1530612 -0.0000000), wk = 0.0022779 k( 17) = ( 0.0000000 0.1632653 -0.0000000), wk = 0.0022779 k( 18) = ( 0.0000000 0.1734694 -0.0000000), wk = 0.0022779 k( 19) = ( 0.0000000 0.1836735 -0.0000000), wk = 0.0022779 k( 20) = ( 0.0000000 0.1938776 -0.0000000), wk = 0.0022779 k( 21) = ( 0.0000000 0.2040816 -0.0000000), wk = 0.0022779 k( 22) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0022779 k( 23) = ( 0.0000000 0.2244898 -0.0000000), wk = 0.0022779 k( 24) = ( 0.0000000 0.2346939 -0.0000000), wk = 0.0022779 k( 25) = ( 0.0000000 0.2448980 -0.0000000), wk = 0.0022779 k( 26) = ( 0.0000000 0.2551020 -0.0000000), wk = 0.0022779 k( 27) = ( 0.0000000 0.2653061 -0.0000000), wk = 0.0022779 k( 28) = ( 0.0000000 0.2755102 -0.0000000), wk = 0.0022779 k( 29) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0022779 k( 30) = ( 0.0000000 0.2959184 -0.0000000), wk = 0.0022779 k( 31) = ( 0.0000000 0.3061224 -0.0000000), wk = 0.0022779 k( 32) = ( 0.0000000 0.3163265 -0.0000000), wk = 0.0022779 k( 33) = ( 0.0000000 0.3265306 -0.0000000), wk = 0.0022779 k( 34) = ( 0.0000000 0.3367347 -0.0000000), wk = 0.0022779 k( 35) = ( 0.0000000 0.3469388 -0.0000000), wk = 0.0022779 k( 36) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0022779 k( 37) = ( 0.0000000 0.3673469 -0.0000000), wk = 0.0022779 k( 38) = ( 0.0000000 0.3775510 -0.0000000), wk = 0.0022779 k( 39) = ( 0.0000000 0.3877551 -0.0000000), wk = 0.0022779 k( 40) = ( 0.0000000 0.3979592 -0.0000000), wk = 0.0022779 k( 41) = ( 0.0000000 0.4081633 -0.0000000), wk = 0.0022779 k( 42) = ( 0.0000000 0.4183674 -0.0000000), wk = 0.0022779 k( 43) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0022779 k( 44) = ( 0.0000000 0.4387755 -0.0000000), wk = 0.0022779 k( 45) = ( 0.0000000 0.4489796 -0.0000000), wk = 0.0022779 k( 46) = ( 0.0000000 0.4591837 -0.0000000), wk = 0.0022779 k( 47) = ( 0.0000000 0.4693878 -0.0000000), wk = 0.0022779 k( 48) = ( 0.0000000 0.4795918 -0.0000000), wk = 0.0022779 k( 49) = ( 0.0000000 0.4897959 -0.0000000), wk = 0.0022779 k( 50) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0022779 k( 51) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0022779 k( 52) = ( 0.0102041 0.5000000 -0.0000000), wk = 0.0022779 k( 53) = ( 0.0204082 0.5000000 -0.0000000), wk = 0.0022779 k( 54) = ( 0.0306122 0.5000000 -0.0000000), wk = 0.0022779 k( 55) = ( 0.0408163 0.5000000 -0.0000000), wk = 0.0022779 k( 56) = ( 0.0510204 0.5000000 -0.0000000), wk = 0.0022779 k( 57) = ( 0.0612245 0.5000000 -0.0000000), wk = 0.0022779 k( 58) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0022779 k( 59) = ( 0.0816327 0.5000000 -0.0000000), wk = 0.0022779 k( 60) = ( 0.0918367 0.5000000 -0.0000000), wk = 0.0022779 k( 61) = ( 0.1020408 0.5000000 -0.0000000), wk = 0.0022779 k( 62) = ( 0.1122449 0.5000000 -0.0000000), wk = 0.0022779 k( 63) = ( 0.1224490 0.5000000 -0.0000000), wk = 0.0022779 k( 64) = ( 0.1326531 0.5000000 -0.0000000), wk = 0.0022779 k( 65) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0022779 k( 66) = ( 0.1530612 0.5000000 -0.0000000), wk = 0.0022779 k( 67) = ( 0.1632653 0.5000000 -0.0000000), wk = 0.0022779 k( 68) = ( 0.1734694 0.5000000 -0.0000000), wk = 0.0022779 k( 69) = ( 0.1836735 0.5000000 -0.0000000), wk = 0.0022779 k( 70) = ( 0.1938776 0.5000000 -0.0000000), wk = 0.0022779 k( 71) = ( 0.2040816 0.5000000 -0.0000000), wk = 0.0022779 k( 72) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0022779 k( 73) = ( 0.2244898 0.5000000 -0.0000000), wk = 0.0022779 k( 74) = ( 0.2346939 0.5000000 -0.0000000), wk = 0.0022779 k( 75) = ( 0.2448980 0.5000000 -0.0000000), wk = 0.0022779 k( 76) = ( 0.2551020 0.5000000 -0.0000000), wk = 0.0022779 k( 77) = ( 0.2653061 0.5000000 -0.0000000), wk = 0.0022779 k( 78) = ( 0.2755102 0.5000000 -0.0000000), wk = 0.0022779 k( 79) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0022779 k( 80) = ( 0.2959184 0.5000000 -0.0000000), wk = 0.0022779 k( 81) = ( 0.3061224 0.5000000 -0.0000000), wk = 0.0022779 k( 82) = ( 0.3163265 0.5000000 -0.0000000), wk = 0.0022779 k( 83) = ( 0.3265306 0.5000000 -0.0000000), wk = 0.0022779 k( 84) = ( 0.3367347 0.5000000 -0.0000000), wk = 0.0022779 k( 85) = ( 0.3469388 0.5000000 -0.0000000), wk = 0.0022779 k( 86) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0022779 k( 87) = ( 0.3673469 0.5000000 -0.0000000), wk = 0.0022779 k( 88) = ( 0.3775510 0.5000000 -0.0000000), wk = 0.0022779 k( 89) = ( 0.3877551 0.5000000 -0.0000000), wk = 0.0022779 k( 90) = ( 0.3979592 0.5000000 -0.0000000), wk = 0.0022779 k( 91) = ( 0.4081633 0.5000000 -0.0000000), wk = 0.0022779 k( 92) = ( 0.4183674 0.5000000 -0.0000000), wk = 0.0022779 k( 93) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0022779 k( 94) = ( 0.4387755 0.5000000 -0.0000000), wk = 0.0022779 k( 95) = ( 0.4489796 0.5000000 -0.0000000), wk = 0.0022779 k( 96) = ( 0.4591837 0.5000000 -0.0000000), wk = 0.0022779 k( 97) = ( 0.4693878 0.5000000 -0.0000000), wk = 0.0022779 k( 98) = ( 0.4795918 0.5000000 -0.0000000), wk = 0.0022779 k( 99) = ( 0.4897959 0.5000000 -0.0000000), wk = 0.0022779 k( 100) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0022779 k( 101) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0022779 k( 102) = ( 0.4927536 0.4927536 -0.0000000), wk = 0.0022779 k( 103) = ( 0.4855073 0.4855072 -0.0000000), wk = 0.0022779 k( 104) = ( 0.4782609 0.4782609 -0.0000000), wk = 0.0022779 k( 105) = ( 0.4710145 0.4710145 -0.0000000), wk = 0.0022779 k( 106) = ( 0.4637681 0.4637681 -0.0000000), wk = 0.0022779 k( 107) = ( 0.4565217 0.4565217 -0.0000000), wk = 0.0022779 k( 108) = ( 0.4492754 0.4492754 -0.0000000), wk = 0.0022779 k( 109) = ( 0.4420290 0.4420290 -0.0000000), wk = 0.0022779 k( 110) = ( 0.4347826 0.4347826 -0.0000000), wk = 0.0022779 k( 111) = ( 0.4275362 0.4275362 -0.0000000), wk = 0.0022779 k( 112) = ( 0.4202899 0.4202899 -0.0000000), wk = 0.0022779 k( 113) = ( 0.4130435 0.4130435 -0.0000000), wk = 0.0022779 k( 114) = ( 0.4057971 0.4057971 -0.0000000), wk = 0.0022779 k( 115) = ( 0.3985507 0.3985507 -0.0000000), wk = 0.0022779 k( 116) = ( 0.3913044 0.3913043 -0.0000000), wk = 0.0022779 k( 117) = ( 0.3840580 0.3840580 -0.0000000), wk = 0.0022779 k( 118) = ( 0.3768116 0.3768116 -0.0000000), wk = 0.0022779 k( 119) = ( 0.3695652 0.3695652 -0.0000000), wk = 0.0022779 k( 120) = ( 0.3623188 0.3623188 -0.0000000), wk = 0.0022779 k( 121) = ( 0.3550725 0.3550725 -0.0000000), wk = 0.0022779 k( 122) = ( 0.3478261 0.3478261 -0.0000000), wk = 0.0022779 k( 123) = ( 0.3405797 0.3405797 -0.0000000), wk = 0.0022779 k( 124) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0022779 k( 125) = ( 0.3260870 0.3260870 -0.0000000), wk = 0.0022779 k( 126) = ( 0.3188406 0.3188406 -0.0000000), wk = 0.0022779 k( 127) = ( 0.3115942 0.3115942 -0.0000000), wk = 0.0022779 k( 128) = ( 0.3043478 0.3043478 -0.0000000), wk = 0.0022779 k( 129) = ( 0.2971014 0.2971014 -0.0000000), wk = 0.0022779 k( 130) = ( 0.2898551 0.2898551 -0.0000000), wk = 0.0022779 k( 131) = ( 0.2826087 0.2826087 -0.0000000), wk = 0.0022779 k( 132) = ( 0.2753623 0.2753623 -0.0000000), wk = 0.0022779 k( 133) = ( 0.2681159 0.2681159 -0.0000000), wk = 0.0022779 k( 134) = ( 0.2608696 0.2608696 -0.0000000), wk = 0.0022779 k( 135) = ( 0.2536232 0.2536232 -0.0000000), wk = 0.0022779 k( 136) = ( 0.2463768 0.2463768 -0.0000000), wk = 0.0022779 k( 137) = ( 0.2391304 0.2391304 -0.0000000), wk = 0.0022779 k( 138) = ( 0.2318841 0.2318841 -0.0000000), wk = 0.0022779 k( 139) = ( 0.2246377 0.2246377 -0.0000000), wk = 0.0022779 k( 140) = ( 0.2173913 0.2173913 -0.0000000), wk = 0.0022779 k( 141) = ( 0.2101449 0.2101449 -0.0000000), wk = 0.0022779 k( 142) = ( 0.2028986 0.2028985 -0.0000000), wk = 0.0022779 k( 143) = ( 0.1956522 0.1956522 -0.0000000), wk = 0.0022779 k( 144) = ( 0.1884058 0.1884058 -0.0000000), wk = 0.0022779 k( 145) = ( 0.1811594 0.1811594 -0.0000000), wk = 0.0022779 k( 146) = ( 0.1739130 0.1739130 -0.0000000), wk = 0.0022779 k( 147) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0022779 k( 148) = ( 0.1594203 0.1594203 -0.0000000), wk = 0.0022779 k( 149) = ( 0.1521739 0.1521739 -0.0000000), wk = 0.0022779 k( 150) = ( 0.1449275 0.1449275 -0.0000000), wk = 0.0022779 k( 151) = ( 0.1376812 0.1376812 -0.0000000), wk = 0.0022779 k( 152) = ( 0.1304348 0.1304348 -0.0000000), wk = 0.0022779 k( 153) = ( 0.1231884 0.1231884 -0.0000000), wk = 0.0022779 k( 154) = ( 0.1159420 0.1159420 -0.0000000), wk = 0.0022779 k( 155) = ( 0.1086957 0.1086956 -0.0000000), wk = 0.0022779 k( 156) = ( 0.1014493 0.1014493 -0.0000000), wk = 0.0022779 k( 157) = ( 0.0942029 0.0942029 -0.0000000), wk = 0.0022779 k( 158) = ( 0.0869565 0.0869565 -0.0000000), wk = 0.0022779 k( 159) = ( 0.0797101 0.0797101 -0.0000000), wk = 0.0022779 k( 160) = ( 0.0724638 0.0724638 -0.0000000), wk = 0.0022779 k( 161) = ( 0.0652174 0.0652174 -0.0000000), wk = 0.0022779 k( 162) = ( 0.0579710 0.0579710 -0.0000000), wk = 0.0022779 k( 163) = ( 0.0507246 0.0507246 -0.0000000), wk = 0.0022779 k( 164) = ( 0.0434783 0.0434783 -0.0000000), wk = 0.0022779 k( 165) = ( 0.0362319 0.0362319 -0.0000000), wk = 0.0022779 k( 166) = ( 0.0289855 0.0289855 -0.0000000), wk = 0.0022779 k( 167) = ( 0.0217391 0.0217391 -0.0000000), wk = 0.0022779 k( 168) = ( 0.0144928 0.0144927 -0.0000000), wk = 0.0022779 k( 169) = ( 0.0072464 0.0072464 -0.0000000), wk = 0.0022779 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022779 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022779 k( 172) = ( 0.0000000 0.0000000 0.0102402), wk = 0.0022779 k( 173) = ( 0.0000000 0.0000000 0.0204804), wk = 0.0022779 k( 174) = ( 0.0000000 0.0000000 0.0307207), wk = 0.0022779 k( 175) = ( 0.0000000 0.0000000 0.0409609), wk = 0.0022779 k( 176) = ( 0.0000000 0.0000000 0.0512011), wk = 0.0022779 k( 177) = ( 0.0000000 0.0000000 0.0614413), wk = 0.0022779 k( 178) = ( 0.0000000 0.0000000 0.0716816), wk = 0.0022779 k( 179) = ( 0.0000000 0.0000000 0.0819218), wk = 0.0022779 k( 180) = ( 0.0000000 0.0000000 0.0921620), wk = 0.0022779 k( 181) = ( 0.0000000 0.0000000 0.1024022), wk = 0.0022779 k( 182) = ( 0.0000000 0.0000000 0.1126424), wk = 0.0022779 k( 183) = ( 0.0000000 0.0000000 0.1228827), wk = 0.0022779 k( 184) = ( 0.0000000 0.0000000 0.1331229), wk = 0.0022779 k( 185) = ( 0.0000000 0.0000000 0.1433631), wk = 0.0022779 k( 186) = ( 0.0000000 0.0000000 0.1536033), wk = 0.0022779 k( 187) = ( 0.0000000 0.0000000 0.1638436), wk = 0.0022779 k( 188) = ( 0.0000000 0.0000000 0.1740838), wk = 0.0022779 k( 189) = ( 0.0000000 0.0000000 0.1843240), wk = 0.0022779 k( 190) = ( 0.0000000 0.0000000 0.1945642), wk = 0.0022779 k( 191) = ( 0.0000000 0.0000000 0.2048044), wk = 0.0022779 k( 192) = ( 0.0000000 0.0000000 0.2150447), wk = 0.0022779 k( 193) = ( 0.0000000 0.0000000 0.2252849), wk = 0.0022779 k( 194) = ( 0.0000000 0.0000000 0.2355251), wk = 0.0022779 k( 195) = ( 0.0000000 0.0000000 0.2457653), wk = 0.0022779 k( 196) = ( 0.0000000 0.0000000 0.2560056), wk = 0.0022779 k( 197) = ( 0.0000000 0.0000000 0.2662458), wk = 0.0022779 k( 198) = ( 0.0000000 0.0000000 0.2764860), wk = 0.0022779 k( 199) = ( 0.0000000 0.0000000 0.2867262), wk = 0.0022779 k( 200) = ( 0.0000000 0.0000000 0.2969664), wk = 0.0022779 k( 201) = ( 0.0000000 0.0000000 0.3072067), wk = 0.0022779 k( 202) = ( 0.0000000 0.0000000 0.3174469), wk = 0.0022779 k( 203) = ( 0.0000000 0.0000000 0.3276871), wk = 0.0022779 k( 204) = ( 0.0000000 0.0000000 0.3276871), wk = 0.0022779 k( 205) = ( 0.0000000 0.0102041 0.3276871), wk = 0.0022779 k( 206) = ( 0.0000000 0.0204082 0.3276871), wk = 0.0022779 k( 207) = ( 0.0000000 0.0306122 0.3276871), wk = 0.0022779 k( 208) = ( 0.0000000 0.0408163 0.3276871), wk = 0.0022779 k( 209) = ( 0.0000000 0.0510204 0.3276871), wk = 0.0022779 k( 210) = ( 0.0000000 0.0612245 0.3276871), wk = 0.0022779 k( 211) = ( 0.0000000 0.0714286 0.3276871), wk = 0.0022779 k( 212) = ( 0.0000000 0.0816327 0.3276871), wk = 0.0022779 k( 213) = ( 0.0000000 0.0918367 0.3276871), wk = 0.0022779 k( 214) = ( 0.0000000 0.1020408 0.3276871), wk = 0.0022779 k( 215) = ( 0.0000000 0.1122449 0.3276871), wk = 0.0022779 k( 216) = ( 0.0000000 0.1224490 0.3276871), wk = 0.0022779 k( 217) = ( 0.0000000 0.1326531 0.3276871), wk = 0.0022779 k( 218) = ( 0.0000000 0.1428571 0.3276871), wk = 0.0022779 k( 219) = ( 0.0000000 0.1530612 0.3276871), wk = 0.0022779 k( 220) = ( 0.0000000 0.1632653 0.3276871), wk = 0.0022779 k( 221) = ( 0.0000000 0.1734694 0.3276871), wk = 0.0022779 k( 222) = ( 0.0000000 0.1836735 0.3276871), wk = 0.0022779 k( 223) = ( 0.0000000 0.1938776 0.3276871), wk = 0.0022779 k( 224) = ( 0.0000000 0.2040816 0.3276871), wk = 0.0022779 k( 225) = ( 0.0000000 0.2142857 0.3276871), wk = 0.0022779 k( 226) = ( 0.0000000 0.2244898 0.3276871), wk = 0.0022779 k( 227) = ( 0.0000000 0.2346939 0.3276871), wk = 0.0022779 k( 228) = ( 0.0000000 0.2448980 0.3276871), wk = 0.0022779 k( 229) = ( 0.0000000 0.2551020 0.3276871), wk = 0.0022779 k( 230) = ( 0.0000000 0.2653061 0.3276871), wk = 0.0022779 k( 231) = ( 0.0000000 0.2755102 0.3276871), wk = 0.0022779 k( 232) = ( 0.0000000 0.2857143 0.3276871), wk = 0.0022779 k( 233) = ( 0.0000000 0.2959184 0.3276871), wk = 0.0022779 k( 234) = ( 0.0000000 0.3061224 0.3276871), wk = 0.0022779 k( 235) = ( 0.0000000 0.3163265 0.3276871), wk = 0.0022779 k( 236) = ( 0.0000000 0.3265306 0.3276871), wk = 0.0022779 k( 237) = ( 0.0000000 0.3367347 0.3276871), wk = 0.0022779 k( 238) = ( 0.0000000 0.3469388 0.3276871), wk = 0.0022779 k( 239) = ( 0.0000000 0.3571429 0.3276871), wk = 0.0022779 k( 240) = ( 0.0000000 0.3673469 0.3276871), wk = 0.0022779 k( 241) = ( 0.0000000 0.3775510 0.3276871), wk = 0.0022779 k( 242) = ( 0.0000000 0.3877551 0.3276871), wk = 0.0022779 k( 243) = ( 0.0000000 0.3979592 0.3276871), wk = 0.0022779 k( 244) = ( 0.0000000 0.4081633 0.3276871), wk = 0.0022779 k( 245) = ( 0.0000000 0.4183674 0.3276871), wk = 0.0022779 k( 246) = ( 0.0000000 0.4285714 0.3276871), wk = 0.0022779 k( 247) = ( 0.0000000 0.4387755 0.3276871), wk = 0.0022779 k( 248) = ( 0.0000000 0.4489796 0.3276871), wk = 0.0022779 k( 249) = ( 0.0000000 0.4591837 0.3276871), wk = 0.0022779 k( 250) = ( 0.0000000 0.4693878 0.3276871), wk = 0.0022779 k( 251) = ( 0.0000000 0.4795918 0.3276871), wk = 0.0022779 k( 252) = ( 0.0000000 0.4897959 0.3276871), wk = 0.0022779 k( 253) = ( 0.0000000 0.5000000 0.3276871), wk = 0.0022779 k( 254) = ( 0.0000000 0.5000000 0.3276871), wk = 0.0022779 k( 255) = ( 0.0102041 0.5000000 0.3276871), wk = 0.0022779 k( 256) = ( 0.0204082 0.5000000 0.3276871), wk = 0.0022779 k( 257) = ( 0.0306122 0.5000000 0.3276871), wk = 0.0022779 k( 258) = ( 0.0408163 0.5000000 0.3276871), wk = 0.0022779 k( 259) = ( 0.0510204 0.5000000 0.3276871), wk = 0.0022779 k( 260) = ( 0.0612245 0.5000000 0.3276871), wk = 0.0022779 k( 261) = ( 0.0714286 0.5000000 0.3276871), wk = 0.0022779 k( 262) = ( 0.0816327 0.5000000 0.3276871), wk = 0.0022779 k( 263) = ( 0.0918367 0.5000000 0.3276871), wk = 0.0022779 k( 264) = ( 0.1020408 0.5000000 0.3276871), wk = 0.0022779 k( 265) = ( 0.1122449 0.5000000 0.3276871), wk = 0.0022779 k( 266) = ( 0.1224490 0.5000000 0.3276871), wk = 0.0022779 k( 267) = ( 0.1326531 0.5000000 0.3276871), wk = 0.0022779 k( 268) = ( 0.1428571 0.5000000 0.3276871), wk = 0.0022779 k( 269) = ( 0.1530612 0.5000000 0.3276871), wk = 0.0022779 k( 270) = ( 0.1632653 0.5000000 0.3276871), wk = 0.0022779 k( 271) = ( 0.1734694 0.5000000 0.3276871), wk = 0.0022779 k( 272) = ( 0.1836735 0.5000000 0.3276871), wk = 0.0022779 k( 273) = ( 0.1938776 0.5000000 0.3276871), wk = 0.0022779 k( 274) = ( 0.2040816 0.5000000 0.3276871), wk = 0.0022779 k( 275) = ( 0.2142857 0.5000000 0.3276871), wk = 0.0022779 k( 276) = ( 0.2244898 0.5000000 0.3276871), wk = 0.0022779 k( 277) = ( 0.2346939 0.5000000 0.3276871), wk = 0.0022779 k( 278) = ( 0.2448980 0.5000000 0.3276871), wk = 0.0022779 k( 279) = ( 0.2551020 0.5000000 0.3276871), wk = 0.0022779 k( 280) = ( 0.2653061 0.5000000 0.3276871), wk = 0.0022779 k( 281) = ( 0.2755102 0.5000000 0.3276871), wk = 0.0022779 k( 282) = ( 0.2857143 0.5000000 0.3276871), wk = 0.0022779 k( 283) = ( 0.2959184 0.5000000 0.3276871), wk = 0.0022779 k( 284) = ( 0.3061224 0.5000000 0.3276871), wk = 0.0022779 k( 285) = ( 0.3163265 0.5000000 0.3276871), wk = 0.0022779 k( 286) = ( 0.3265306 0.5000000 0.3276871), wk = 0.0022779 k( 287) = ( 0.3367347 0.5000000 0.3276871), wk = 0.0022779 k( 288) = ( 0.3469388 0.5000000 0.3276871), wk = 0.0022779 k( 289) = ( 0.3571429 0.5000000 0.3276871), wk = 0.0022779 k( 290) = ( 0.3673469 0.5000000 0.3276871), wk = 0.0022779 k( 291) = ( 0.3775510 0.5000000 0.3276871), wk = 0.0022779 k( 292) = ( 0.3877551 0.5000000 0.3276871), wk = 0.0022779 k( 293) = ( 0.3979592 0.5000000 0.3276871), wk = 0.0022779 k( 294) = ( 0.4081633 0.5000000 0.3276871), wk = 0.0022779 k( 295) = ( 0.4183674 0.5000000 0.3276871), wk = 0.0022779 k( 296) = ( 0.4285714 0.5000000 0.3276871), wk = 0.0022779 k( 297) = ( 0.4387755 0.5000000 0.3276871), wk = 0.0022779 k( 298) = ( 0.4489796 0.5000000 0.3276871), wk = 0.0022779 k( 299) = ( 0.4591837 0.5000000 0.3276871), wk = 0.0022779 k( 300) = ( 0.4693878 0.5000000 0.3276871), wk = 0.0022779 k( 301) = ( 0.4795918 0.5000000 0.3276871), wk = 0.0022779 k( 302) = ( 0.4897959 0.5000000 0.3276871), wk = 0.0022779 k( 303) = ( 0.5000000 0.5000000 0.3276871), wk = 0.0022779 k( 304) = ( 0.5000000 0.5000000 0.3276871), wk = 0.0022779 k( 305) = ( 0.4927536 0.4927536 0.3276871), wk = 0.0022779 k( 306) = ( 0.4855073 0.4855072 0.3276871), wk = 0.0022779 k( 307) = ( 0.4782609 0.4782609 0.3276871), wk = 0.0022779 k( 308) = ( 0.4710145 0.4710145 0.3276871), wk = 0.0022779 k( 309) = ( 0.4637681 0.4637681 0.3276871), wk = 0.0022779 k( 310) = ( 0.4565217 0.4565217 0.3276871), wk = 0.0022779 k( 311) = ( 0.4492754 0.4492754 0.3276871), wk = 0.0022779 k( 312) = ( 0.4420290 0.4420290 0.3276871), wk = 0.0022779 k( 313) = ( 0.4347826 0.4347826 0.3276871), wk = 0.0022779 k( 314) = ( 0.4275362 0.4275362 0.3276871), wk = 0.0022779 k( 315) = ( 0.4202899 0.4202899 0.3276871), wk = 0.0022779 k( 316) = ( 0.4130435 0.4130435 0.3276871), wk = 0.0022779 k( 317) = ( 0.4057971 0.4057971 0.3276871), wk = 0.0022779 k( 318) = ( 0.3985507 0.3985507 0.3276871), wk = 0.0022779 k( 319) = ( 0.3913044 0.3913043 0.3276871), wk = 0.0022779 k( 320) = ( 0.3840580 0.3840580 0.3276871), wk = 0.0022779 k( 321) = ( 0.3768116 0.3768116 0.3276871), wk = 0.0022779 k( 322) = ( 0.3695652 0.3695652 0.3276871), wk = 0.0022779 k( 323) = ( 0.3623188 0.3623188 0.3276871), wk = 0.0022779 k( 324) = ( 0.3550725 0.3550725 0.3276871), wk = 0.0022779 k( 325) = ( 0.3478261 0.3478261 0.3276871), wk = 0.0022779 k( 326) = ( 0.3405797 0.3405797 0.3276871), wk = 0.0022779 k( 327) = ( 0.3333333 0.3333333 0.3276871), wk = 0.0022779 k( 328) = ( 0.3260870 0.3260870 0.3276871), wk = 0.0022779 k( 329) = ( 0.3188406 0.3188406 0.3276871), wk = 0.0022779 k( 330) = ( 0.3115942 0.3115942 0.3276871), wk = 0.0022779 k( 331) = ( 0.3043478 0.3043478 0.3276871), wk = 0.0022779 k( 332) = ( 0.2971014 0.2971014 0.3276871), wk = 0.0022779 k( 333) = ( 0.2898551 0.2898551 0.3276871), wk = 0.0022779 k( 334) = ( 0.2826087 0.2826087 0.3276871), wk = 0.0022779 k( 335) = ( 0.2753623 0.2753623 0.3276871), wk = 0.0022779 k( 336) = ( 0.2681159 0.2681159 0.3276871), wk = 0.0022779 k( 337) = ( 0.2608696 0.2608696 0.3276871), wk = 0.0022779 k( 338) = ( 0.2536232 0.2536232 0.3276871), wk = 0.0022779 k( 339) = ( 0.2463768 0.2463768 0.3276871), wk = 0.0022779 k( 340) = ( 0.2391304 0.2391304 0.3276871), wk = 0.0022779 k( 341) = ( 0.2318841 0.2318841 0.3276871), wk = 0.0022779 k( 342) = ( 0.2246377 0.2246377 0.3276871), wk = 0.0022779 k( 343) = ( 0.2173913 0.2173913 0.3276871), wk = 0.0022779 k( 344) = ( 0.2101449 0.2101449 0.3276871), wk = 0.0022779 k( 345) = ( 0.2028986 0.2028985 0.3276871), wk = 0.0022779 k( 346) = ( 0.1956522 0.1956522 0.3276871), wk = 0.0022779 k( 347) = ( 0.1884058 0.1884058 0.3276871), wk = 0.0022779 k( 348) = ( 0.1811594 0.1811594 0.3276871), wk = 0.0022779 k( 349) = ( 0.1739130 0.1739130 0.3276871), wk = 0.0022779 k( 350) = ( 0.1666667 0.1666667 0.3276871), wk = 0.0022779 k( 351) = ( 0.1594203 0.1594203 0.3276871), wk = 0.0022779 k( 352) = ( 0.1521739 0.1521739 0.3276871), wk = 0.0022779 k( 353) = ( 0.1449275 0.1449275 0.3276871), wk = 0.0022779 k( 354) = ( 0.1376812 0.1376812 0.3276871), wk = 0.0022779 k( 355) = ( 0.1304348 0.1304348 0.3276871), wk = 0.0022779 k( 356) = ( 0.1231884 0.1231884 0.3276871), wk = 0.0022779 k( 357) = ( 0.1159420 0.1159420 0.3276871), wk = 0.0022779 k( 358) = ( 0.1086957 0.1086956 0.3276871), wk = 0.0022779 k( 359) = ( 0.1014493 0.1014493 0.3276871), wk = 0.0022779 k( 360) = ( 0.0942029 0.0942029 0.3276871), wk = 0.0022779 k( 361) = ( 0.0869565 0.0869565 0.3276871), wk = 0.0022779 k( 362) = ( 0.0797101 0.0797101 0.3276871), wk = 0.0022779 k( 363) = ( 0.0724638 0.0724638 0.3276871), wk = 0.0022779 k( 364) = ( 0.0652174 0.0652174 0.3276871), wk = 0.0022779 k( 365) = ( 0.0579710 0.0579710 0.3276871), wk = 0.0022779 k( 366) = ( 0.0507246 0.0507246 0.3276871), wk = 0.0022779 k( 367) = ( 0.0434783 0.0434783 0.3276871), wk = 0.0022779 k( 368) = ( 0.0362319 0.0362319 0.3276871), wk = 0.0022779 k( 369) = ( 0.0289855 0.0289855 0.3276871), wk = 0.0022779 k( 370) = ( 0.0217391 0.0217391 0.3276871), wk = 0.0022779 k( 371) = ( 0.0144928 0.0144927 0.3276871), wk = 0.0022779 k( 372) = ( 0.0072464 0.0072464 0.3276871), wk = 0.0022779 k( 373) = ( 0.0000000 0.0000000 0.3276871), wk = 0.0022779 k( 374) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0022779 k( 375) = ( 0.0000000 0.5000000 0.0102402), wk = 0.0022779 k( 376) = ( 0.0000000 0.5000000 0.0204804), wk = 0.0022779 k( 377) = ( 0.0000000 0.5000000 0.0307207), wk = 0.0022779 k( 378) = ( 0.0000000 0.5000000 0.0409609), wk = 0.0022779 k( 379) = ( 0.0000000 0.5000000 0.0512011), wk = 0.0022779 k( 380) = ( 0.0000000 0.5000000 0.0614413), wk = 0.0022779 k( 381) = ( 0.0000000 0.5000000 0.0716816), wk = 0.0022779 k( 382) = ( 0.0000000 0.5000000 0.0819218), wk = 0.0022779 k( 383) = ( 0.0000000 0.5000000 0.0921620), wk = 0.0022779 k( 384) = ( 0.0000000 0.5000000 0.1024022), wk = 0.0022779 k( 385) = ( 0.0000000 0.5000000 0.1126424), wk = 0.0022779 k( 386) = ( 0.0000000 0.5000000 0.1228827), wk = 0.0022779 k( 387) = ( 0.0000000 0.5000000 0.1331229), wk = 0.0022779 k( 388) = ( 0.0000000 0.5000000 0.1433631), wk = 0.0022779 k( 389) = ( 0.0000000 0.5000000 0.1536033), wk = 0.0022779 k( 390) = ( 0.0000000 0.5000000 0.1638436), wk = 0.0022779 k( 391) = ( 0.0000000 0.5000000 0.1740838), wk = 0.0022779 k( 392) = ( 0.0000000 0.5000000 0.1843240), wk = 0.0022779 k( 393) = ( 0.0000000 0.5000000 0.1945642), wk = 0.0022779 k( 394) = ( 0.0000000 0.5000000 0.2048044), wk = 0.0022779 k( 395) = ( 0.0000000 0.5000000 0.2150447), wk = 0.0022779 k( 396) = ( 0.0000000 0.5000000 0.2252849), wk = 0.0022779 k( 397) = ( 0.0000000 0.5000000 0.2355251), wk = 0.0022779 k( 398) = ( 0.0000000 0.5000000 0.2457653), wk = 0.0022779 k( 399) = ( 0.0000000 0.5000000 0.2560056), wk = 0.0022779 k( 400) = ( 0.0000000 0.5000000 0.2662458), wk = 0.0022779 k( 401) = ( 0.0000000 0.5000000 0.2764860), wk = 0.0022779 k( 402) = ( 0.0000000 0.5000000 0.2867262), wk = 0.0022779 k( 403) = ( 0.0000000 0.5000000 0.2969664), wk = 0.0022779 k( 404) = ( 0.0000000 0.5000000 0.3072067), wk = 0.0022779 k( 405) = ( 0.0000000 0.5000000 0.3174469), wk = 0.0022779 k( 406) = ( 0.0000000 0.5000000 0.3276871), wk = 0.0022779 k( 407) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0022779 k( 408) = ( 0.5000000 0.5000000 0.0102402), wk = 0.0022779 k( 409) = ( 0.5000000 0.5000000 0.0204804), wk = 0.0022779 k( 410) = ( 0.5000000 0.5000000 0.0307207), wk = 0.0022779 k( 411) = ( 0.5000000 0.5000000 0.0409609), wk = 0.0022779 k( 412) = ( 0.5000000 0.5000000 0.0512011), wk = 0.0022779 k( 413) = ( 0.5000000 0.5000000 0.0614413), wk = 0.0022779 k( 414) = ( 0.5000000 0.5000000 0.0716816), wk = 0.0022779 k( 415) = ( 0.5000000 0.5000000 0.0819218), wk = 0.0022779 k( 416) = ( 0.5000000 0.5000000 0.0921620), wk = 0.0022779 k( 417) = ( 0.5000000 0.5000000 0.1024022), wk = 0.0022779 k( 418) = ( 0.5000000 0.5000000 0.1126424), wk = 0.0022779 k( 419) = ( 0.5000000 0.5000000 0.1228827), wk = 0.0022779 k( 420) = ( 0.5000000 0.5000000 0.1331229), wk = 0.0022779 k( 421) = ( 0.5000000 0.5000000 0.1433631), wk = 0.0022779 k( 422) = ( 0.5000000 0.5000000 0.1536033), wk = 0.0022779 k( 423) = ( 0.5000000 0.5000000 0.1638436), wk = 0.0022779 k( 424) = ( 0.5000000 0.5000000 0.1740838), wk = 0.0022779 k( 425) = ( 0.5000000 0.5000000 0.1843240), wk = 0.0022779 k( 426) = ( 0.5000000 0.5000000 0.1945642), wk = 0.0022779 k( 427) = ( 0.5000000 0.5000000 0.2048044), wk = 0.0022779 k( 428) = ( 0.5000000 0.5000000 0.2150447), wk = 0.0022779 k( 429) = ( 0.5000000 0.5000000 0.2252849), wk = 0.0022779 k( 430) = ( 0.5000000 0.5000000 0.2355251), wk = 0.0022779 k( 431) = ( 0.5000000 0.5000000 0.2457653), wk = 0.0022779 k( 432) = ( 0.5000000 0.5000000 0.2560056), wk = 0.0022779 k( 433) = ( 0.5000000 0.5000000 0.2662458), wk = 0.0022779 k( 434) = ( 0.5000000 0.5000000 0.2764860), wk = 0.0022779 k( 435) = ( 0.5000000 0.5000000 0.2867262), wk = 0.0022779 k( 436) = ( 0.5000000 0.5000000 0.2969664), wk = 0.0022779 k( 437) = ( 0.5000000 0.5000000 0.3072067), wk = 0.0022779 k( 438) = ( 0.5000000 0.5000000 0.3174469), wk = 0.0022779 k( 439) = ( 0.5000000 0.5000000 0.3276871), wk = 0.0022779 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022779 k( 2) = ( 0.0000000 0.0102041 -0.0000000), wk = 0.0022779 k( 3) = ( 0.0000000 0.0204082 -0.0000000), wk = 0.0022779 k( 4) = ( 0.0000000 0.0306122 0.0000000), wk = 0.0022779 k( 5) = ( 0.0000000 0.0408163 -0.0000000), wk = 0.0022779 k( 6) = ( 0.0000000 0.0510204 0.0000000), wk = 0.0022779 k( 7) = ( 0.0000000 0.0612245 -0.0000000), wk = 0.0022779 k( 8) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0022779 k( 9) = ( 0.0000000 0.0816327 -0.0000000), wk = 0.0022779 k( 10) = ( 0.0000000 0.0918367 0.0000000), wk = 0.0022779 k( 11) = ( 0.0000000 0.1020408 0.0000000), wk = 0.0022779 k( 12) = ( 0.0000000 0.1122449 -0.0000000), wk = 0.0022779 k( 13) = ( 0.0000000 0.1224490 -0.0000000), wk = 0.0022779 k( 14) = ( 0.0000000 0.1326531 -0.0000000), wk = 0.0022779 k( 15) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0022779 k( 16) = ( 0.0000000 0.1530612 0.0000000), wk = 0.0022779 k( 17) = ( 0.0000000 0.1632653 -0.0000000), wk = 0.0022779 k( 18) = ( 0.0000000 0.1734694 0.0000000), wk = 0.0022779 k( 19) = ( 0.0000000 0.1836735 0.0000000), wk = 0.0022779 k( 20) = ( 0.0000000 0.1938776 -0.0000000), wk = 0.0022779 k( 21) = ( 0.0000000 0.2040816 -0.0000000), wk = 0.0022779 k( 22) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0022779 k( 23) = ( 0.0000000 0.2244898 -0.0000000), wk = 0.0022779 k( 24) = ( 0.0000000 0.2346939 -0.0000000), wk = 0.0022779 k( 25) = ( 0.0000000 0.2448980 -0.0000000), wk = 0.0022779 k( 26) = ( 0.0000000 0.2551020 -0.0000000), wk = 0.0022779 k( 27) = ( 0.0000000 0.2653061 -0.0000000), wk = 0.0022779 k( 28) = ( 0.0000000 0.2755102 -0.0000000), wk = 0.0022779 k( 29) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0022779 k( 30) = ( 0.0000000 0.2959184 -0.0000000), wk = 0.0022779 k( 31) = ( 0.0000000 0.3061224 -0.0000000), wk = 0.0022779 k( 32) = ( 0.0000000 0.3163265 -0.0000000), wk = 0.0022779 k( 33) = ( 0.0000000 0.3265306 -0.0000000), wk = 0.0022779 k( 34) = ( 0.0000000 0.3367347 -0.0000000), wk = 0.0022779 k( 35) = ( 0.0000000 0.3469388 0.0000000), wk = 0.0022779 k( 36) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0022779 k( 37) = ( 0.0000000 0.3673469 0.0000000), wk = 0.0022779 k( 38) = ( 0.0000000 0.3775510 0.0000000), wk = 0.0022779 k( 39) = ( 0.0000000 0.3877551 -0.0000000), wk = 0.0022779 k( 40) = ( 0.0000000 0.3979592 0.0000000), wk = 0.0022779 k( 41) = ( 0.0000000 0.4081633 -0.0000000), wk = 0.0022779 k( 42) = ( 0.0000000 0.4183674 -0.0000000), wk = 0.0022779 k( 43) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0022779 k( 44) = ( 0.0000000 0.4387755 0.0000000), wk = 0.0022779 k( 45) = ( 0.0000000 0.4489796 0.0000000), wk = 0.0022779 k( 46) = ( 0.0000000 0.4591837 -0.0000000), wk = 0.0022779 k( 47) = ( 0.0000000 0.4693878 -0.0000000), wk = 0.0022779 k( 48) = ( 0.0000000 0.4795918 -0.0000000), wk = 0.0022779 k( 49) = ( 0.0000000 0.4897959 -0.0000000), wk = 0.0022779 k( 50) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0022779 k( 51) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0022779 k( 52) = ( 0.0102041 0.5000000 0.0000000), wk = 0.0022779 k( 53) = ( 0.0204082 0.5000000 -0.0000000), wk = 0.0022779 k( 54) = ( 0.0306122 0.5000000 -0.0000000), wk = 0.0022779 k( 55) = ( 0.0408163 0.5000000 0.0000000), wk = 0.0022779 k( 56) = ( 0.0510204 0.5000000 -0.0000000), wk = 0.0022779 k( 57) = ( 0.0612245 0.5000000 -0.0000000), wk = 0.0022779 k( 58) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0022779 k( 59) = ( 0.0816327 0.5000000 -0.0000000), wk = 0.0022779 k( 60) = ( 0.0918367 0.5000000 -0.0000000), wk = 0.0022779 k( 61) = ( 0.1020408 0.5000000 -0.0000000), wk = 0.0022779 k( 62) = ( 0.1122449 0.5000000 -0.0000000), wk = 0.0022779 k( 63) = ( 0.1224490 0.5000000 -0.0000000), wk = 0.0022779 k( 64) = ( 0.1326531 0.5000000 -0.0000000), wk = 0.0022779 k( 65) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0022779 k( 66) = ( 0.1530612 0.5000000 -0.0000000), wk = 0.0022779 k( 67) = ( 0.1632653 0.5000000 0.0000000), wk = 0.0022779 k( 68) = ( 0.1734694 0.5000000 -0.0000000), wk = 0.0022779 k( 69) = ( 0.1836735 0.5000000 0.0000000), wk = 0.0022779 k( 70) = ( 0.1938776 0.5000000 -0.0000000), wk = 0.0022779 k( 71) = ( 0.2040816 0.5000000 0.0000000), wk = 0.0022779 k( 72) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0022779 k( 73) = ( 0.2244898 0.5000000 0.0000000), wk = 0.0022779 k( 74) = ( 0.2346939 0.5000000 0.0000000), wk = 0.0022779 k( 75) = ( 0.2448980 0.5000000 -0.0000000), wk = 0.0022779 k( 76) = ( 0.2551020 0.5000000 -0.0000000), wk = 0.0022779 k( 77) = ( 0.2653061 0.5000000 0.0000000), wk = 0.0022779 k( 78) = ( 0.2755102 0.5000000 -0.0000000), wk = 0.0022779 k( 79) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0022779 k( 80) = ( 0.2959184 0.5000000 -0.0000000), wk = 0.0022779 k( 81) = ( 0.3061224 0.5000000 -0.0000000), wk = 0.0022779 k( 82) = ( 0.3163265 0.5000000 0.0000000), wk = 0.0022779 k( 83) = ( 0.3265306 0.5000000 -0.0000000), wk = 0.0022779 k( 84) = ( 0.3367347 0.5000000 -0.0000000), wk = 0.0022779 k( 85) = ( 0.3469388 0.5000000 -0.0000000), wk = 0.0022779 k( 86) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0022779 k( 87) = ( 0.3673469 0.5000000 -0.0000000), wk = 0.0022779 k( 88) = ( 0.3775510 0.5000000 -0.0000000), wk = 0.0022779 k( 89) = ( 0.3877551 0.5000000 -0.0000000), wk = 0.0022779 k( 90) = ( 0.3979592 0.5000000 -0.0000000), wk = 0.0022779 k( 91) = ( 0.4081633 0.5000000 -0.0000000), wk = 0.0022779 k( 92) = ( 0.4183674 0.5000000 -0.0000000), wk = 0.0022779 k( 93) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0022779 k( 94) = ( 0.4387755 0.5000000 -0.0000000), wk = 0.0022779 k( 95) = ( 0.4489796 0.5000000 -0.0000000), wk = 0.0022779 k( 96) = ( 0.4591837 0.5000000 -0.0000000), wk = 0.0022779 k( 97) = ( 0.4693878 0.5000000 -0.0000000), wk = 0.0022779 k( 98) = ( 0.4795918 0.5000000 -0.0000000), wk = 0.0022779 k( 99) = ( 0.4897959 0.5000000 -0.0000000), wk = 0.0022779 k( 100) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0022779 k( 101) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0022779 k( 102) = ( 0.4927536 0.4927536 -0.0000000), wk = 0.0022779 k( 103) = ( 0.4855073 0.4855073 0.0000000), wk = 0.0022779 k( 104) = ( 0.4782609 0.4782609 0.0000000), wk = 0.0022779 k( 105) = ( 0.4710145 0.4710145 0.0000000), wk = 0.0022779 k( 106) = ( 0.4637681 0.4637681 -0.0000000), wk = 0.0022779 k( 107) = ( 0.4565217 0.4565217 -0.0000000), wk = 0.0022779 k( 108) = ( 0.4492754 0.4492754 0.0000000), wk = 0.0022779 k( 109) = ( 0.4420290 0.4420290 0.0000000), wk = 0.0022779 k( 110) = ( 0.4347826 0.4347826 0.0000000), wk = 0.0022779 k( 111) = ( 0.4275362 0.4275362 0.0000000), wk = 0.0022779 k( 112) = ( 0.4202899 0.4202899 0.0000000), wk = 0.0022779 k( 113) = ( 0.4130435 0.4130435 -0.0000000), wk = 0.0022779 k( 114) = ( 0.4057971 0.4057971 0.0000000), wk = 0.0022779 k( 115) = ( 0.3985507 0.3985507 -0.0000000), wk = 0.0022779 k( 116) = ( 0.3913044 0.3913044 -0.0000000), wk = 0.0022779 k( 117) = ( 0.3840580 0.3840580 -0.0000000), wk = 0.0022779 k( 118) = ( 0.3768116 0.3768116 0.0000000), wk = 0.0022779 k( 119) = ( 0.3695652 0.3695652 0.0000000), wk = 0.0022779 k( 120) = ( 0.3623188 0.3623188 0.0000000), wk = 0.0022779 k( 121) = ( 0.3550725 0.3550725 -0.0000000), wk = 0.0022779 k( 122) = ( 0.3478261 0.3478261 -0.0000000), wk = 0.0022779 k( 123) = ( 0.3405797 0.3405797 -0.0000000), wk = 0.0022779 k( 124) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0022779 k( 125) = ( 0.3260870 0.3260870 -0.0000000), wk = 0.0022779 k( 126) = ( 0.3188406 0.3188406 -0.0000000), wk = 0.0022779 k( 127) = ( 0.3115942 0.3115942 -0.0000000), wk = 0.0022779 k( 128) = ( 0.3043478 0.3043478 -0.0000000), wk = 0.0022779 k( 129) = ( 0.2971014 0.2971014 -0.0000000), wk = 0.0022779 k( 130) = ( 0.2898551 0.2898551 -0.0000000), wk = 0.0022779 k( 131) = ( 0.2826087 0.2826087 -0.0000000), wk = 0.0022779 k( 132) = ( 0.2753623 0.2753623 0.0000000), wk = 0.0022779 k( 133) = ( 0.2681159 0.2681159 0.0000000), wk = 0.0022779 k( 134) = ( 0.2608696 0.2608696 0.0000000), wk = 0.0022779 k( 135) = ( 0.2536232 0.2536232 0.0000000), wk = 0.0022779 k( 136) = ( 0.2463768 0.2463768 -0.0000000), wk = 0.0022779 k( 137) = ( 0.2391304 0.2391304 -0.0000000), wk = 0.0022779 k( 138) = ( 0.2318841 0.2318841 -0.0000000), wk = 0.0022779 k( 139) = ( 0.2246377 0.2246377 0.0000000), wk = 0.0022779 k( 140) = ( 0.2173913 0.2173913 -0.0000000), wk = 0.0022779 k( 141) = ( 0.2101449 0.2101449 0.0000000), wk = 0.0022779 k( 142) = ( 0.2028986 0.2028986 0.0000000), wk = 0.0022779 k( 143) = ( 0.1956522 0.1956522 0.0000000), wk = 0.0022779 k( 144) = ( 0.1884058 0.1884058 0.0000000), wk = 0.0022779 k( 145) = ( 0.1811594 0.1811594 0.0000000), wk = 0.0022779 k( 146) = ( 0.1739130 0.1739130 -0.0000000), wk = 0.0022779 k( 147) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0022779 k( 148) = ( 0.1594203 0.1594203 -0.0000000), wk = 0.0022779 k( 149) = ( 0.1521739 0.1521739 -0.0000000), wk = 0.0022779 k( 150) = ( 0.1449275 0.1449275 -0.0000000), wk = 0.0022779 k( 151) = ( 0.1376812 0.1376812 0.0000000), wk = 0.0022779 k( 152) = ( 0.1304348 0.1304348 -0.0000000), wk = 0.0022779 k( 153) = ( 0.1231884 0.1231884 0.0000000), wk = 0.0022779 k( 154) = ( 0.1159420 0.1159420 -0.0000000), wk = 0.0022779 k( 155) = ( 0.1086957 0.1086957 -0.0000000), wk = 0.0022779 k( 156) = ( 0.1014493 0.1014493 -0.0000000), wk = 0.0022779 k( 157) = ( 0.0942029 0.0942029 0.0000000), wk = 0.0022779 k( 158) = ( 0.0869565 0.0869565 -0.0000000), wk = 0.0022779 k( 159) = ( 0.0797101 0.0797101 0.0000000), wk = 0.0022779 k( 160) = ( 0.0724638 0.0724638 -0.0000000), wk = 0.0022779 k( 161) = ( 0.0652174 0.0652174 -0.0000000), wk = 0.0022779 k( 162) = ( 0.0579710 0.0579710 0.0000000), wk = 0.0022779 k( 163) = ( 0.0507246 0.0507246 -0.0000000), wk = 0.0022779 k( 164) = ( 0.0434783 0.0434783 -0.0000000), wk = 0.0022779 k( 165) = ( 0.0362319 0.0362319 -0.0000000), wk = 0.0022779 k( 166) = ( 0.0289855 0.0289855 0.0000000), wk = 0.0022779 k( 167) = ( 0.0217391 0.0217391 -0.0000000), wk = 0.0022779 k( 168) = ( 0.0144928 0.0144928 0.0000000), wk = 0.0022779 k( 169) = ( 0.0072464 0.0072464 -0.0000000), wk = 0.0022779 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022779 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022779 k( 172) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0022779 k( 173) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0022779 k( 174) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0022779 k( 175) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0022779 k( 176) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0022779 k( 177) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0022779 k( 178) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0022779 k( 179) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0022779 k( 180) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0022779 k( 181) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0022779 k( 182) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0022779 k( 183) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0022779 k( 184) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0022779 k( 185) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0022779 k( 186) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0022779 k( 187) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0022779 k( 188) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0022779 k( 189) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0022779 k( 190) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0022779 k( 191) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0022779 k( 192) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0022779 k( 193) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0022779 k( 194) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0022779 k( 195) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0022779 k( 196) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0022779 k( 197) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0022779 k( 198) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0022779 k( 199) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0022779 k( 200) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0022779 k( 201) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0022779 k( 202) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0022779 k( 203) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022779 k( 204) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022779 k( 205) = ( 0.0000000 0.0102041 0.5000000), wk = 0.0022779 k( 206) = ( 0.0000000 0.0204082 0.5000000), wk = 0.0022779 k( 207) = ( 0.0000000 0.0306122 0.5000000), wk = 0.0022779 k( 208) = ( 0.0000000 0.0408163 0.5000000), wk = 0.0022779 k( 209) = ( 0.0000000 0.0510204 0.5000000), wk = 0.0022779 k( 210) = ( 0.0000000 0.0612245 0.5000000), wk = 0.0022779 k( 211) = ( 0.0000000 0.0714286 0.5000000), wk = 0.0022779 k( 212) = ( 0.0000000 0.0816327 0.5000000), wk = 0.0022779 k( 213) = ( 0.0000000 0.0918367 0.5000000), wk = 0.0022779 k( 214) = ( 0.0000000 0.1020408 0.5000000), wk = 0.0022779 k( 215) = ( 0.0000000 0.1122449 0.5000000), wk = 0.0022779 k( 216) = ( 0.0000000 0.1224490 0.5000000), wk = 0.0022779 k( 217) = ( 0.0000000 0.1326531 0.5000000), wk = 0.0022779 k( 218) = ( 0.0000000 0.1428571 0.5000000), wk = 0.0022779 k( 219) = ( 0.0000000 0.1530612 0.5000000), wk = 0.0022779 k( 220) = ( 0.0000000 0.1632653 0.5000000), wk = 0.0022779 k( 221) = ( 0.0000000 0.1734694 0.5000000), wk = 0.0022779 k( 222) = ( 0.0000000 0.1836735 0.5000000), wk = 0.0022779 k( 223) = ( 0.0000000 0.1938776 0.5000000), wk = 0.0022779 k( 224) = ( 0.0000000 0.2040816 0.5000000), wk = 0.0022779 k( 225) = ( 0.0000000 0.2142857 0.5000000), wk = 0.0022779 k( 226) = ( 0.0000000 0.2244898 0.5000000), wk = 0.0022779 k( 227) = ( 0.0000000 0.2346939 0.5000000), wk = 0.0022779 k( 228) = ( 0.0000000 0.2448980 0.5000000), wk = 0.0022779 k( 229) = ( 0.0000000 0.2551020 0.5000000), wk = 0.0022779 k( 230) = ( 0.0000000 0.2653061 0.5000000), wk = 0.0022779 k( 231) = ( 0.0000000 0.2755102 0.5000000), wk = 0.0022779 k( 232) = ( 0.0000000 0.2857143 0.5000000), wk = 0.0022779 k( 233) = ( 0.0000000 0.2959184 0.5000000), wk = 0.0022779 k( 234) = ( 0.0000000 0.3061224 0.5000000), wk = 0.0022779 k( 235) = ( 0.0000000 0.3163265 0.5000000), wk = 0.0022779 k( 236) = ( 0.0000000 0.3265306 0.5000000), wk = 0.0022779 k( 237) = ( 0.0000000 0.3367347 0.5000000), wk = 0.0022779 k( 238) = ( 0.0000000 0.3469388 0.5000000), wk = 0.0022779 k( 239) = ( 0.0000000 0.3571429 0.5000000), wk = 0.0022779 k( 240) = ( 0.0000000 0.3673469 0.5000000), wk = 0.0022779 k( 241) = ( 0.0000000 0.3775510 0.5000000), wk = 0.0022779 k( 242) = ( 0.0000000 0.3877551 0.5000000), wk = 0.0022779 k( 243) = ( 0.0000000 0.3979592 0.5000000), wk = 0.0022779 k( 244) = ( 0.0000000 0.4081633 0.5000000), wk = 0.0022779 k( 245) = ( 0.0000000 0.4183674 0.5000000), wk = 0.0022779 k( 246) = ( 0.0000000 0.4285714 0.5000000), wk = 0.0022779 k( 247) = ( 0.0000000 0.4387755 0.5000000), wk = 0.0022779 k( 248) = ( 0.0000000 0.4489796 0.5000000), wk = 0.0022779 k( 249) = ( 0.0000000 0.4591837 0.5000000), wk = 0.0022779 k( 250) = ( 0.0000000 0.4693878 0.5000000), wk = 0.0022779 k( 251) = ( 0.0000000 0.4795918 0.5000000), wk = 0.0022779 k( 252) = ( 0.0000000 0.4897959 0.5000000), wk = 0.0022779 k( 253) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0022779 k( 254) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0022779 k( 255) = ( 0.0102041 0.5000000 0.5000000), wk = 0.0022779 k( 256) = ( 0.0204082 0.5000000 0.5000000), wk = 0.0022779 k( 257) = ( 0.0306122 0.5000000 0.5000000), wk = 0.0022779 k( 258) = ( 0.0408163 0.5000000 0.5000000), wk = 0.0022779 k( 259) = ( 0.0510204 0.5000000 0.5000000), wk = 0.0022779 k( 260) = ( 0.0612245 0.5000000 0.5000000), wk = 0.0022779 k( 261) = ( 0.0714286 0.5000000 0.5000000), wk = 0.0022779 k( 262) = ( 0.0816327 0.5000000 0.5000000), wk = 0.0022779 k( 263) = ( 0.0918367 0.5000000 0.5000000), wk = 0.0022779 k( 264) = ( 0.1020408 0.5000000 0.5000000), wk = 0.0022779 k( 265) = ( 0.1122449 0.5000000 0.5000000), wk = 0.0022779 k( 266) = ( 0.1224490 0.5000000 0.5000000), wk = 0.0022779 k( 267) = ( 0.1326531 0.5000000 0.5000000), wk = 0.0022779 k( 268) = ( 0.1428571 0.5000000 0.5000000), wk = 0.0022779 k( 269) = ( 0.1530612 0.5000000 0.5000000), wk = 0.0022779 k( 270) = ( 0.1632653 0.5000000 0.5000000), wk = 0.0022779 k( 271) = ( 0.1734694 0.5000000 0.5000000), wk = 0.0022779 k( 272) = ( 0.1836735 0.5000000 0.5000000), wk = 0.0022779 k( 273) = ( 0.1938776 0.5000000 0.5000000), wk = 0.0022779 k( 274) = ( 0.2040816 0.5000000 0.5000000), wk = 0.0022779 k( 275) = ( 0.2142857 0.5000000 0.5000000), wk = 0.0022779 k( 276) = ( 0.2244898 0.5000000 0.5000000), wk = 0.0022779 k( 277) = ( 0.2346939 0.5000000 0.5000000), wk = 0.0022779 k( 278) = ( 0.2448980 0.5000000 0.5000000), wk = 0.0022779 k( 279) = ( 0.2551020 0.5000000 0.5000000), wk = 0.0022779 k( 280) = ( 0.2653061 0.5000000 0.5000000), wk = 0.0022779 k( 281) = ( 0.2755102 0.5000000 0.5000000), wk = 0.0022779 k( 282) = ( 0.2857143 0.5000000 0.5000000), wk = 0.0022779 k( 283) = ( 0.2959184 0.5000000 0.5000000), wk = 0.0022779 k( 284) = ( 0.3061224 0.5000000 0.5000000), wk = 0.0022779 k( 285) = ( 0.3163265 0.5000000 0.5000000), wk = 0.0022779 k( 286) = ( 0.3265306 0.5000000 0.5000000), wk = 0.0022779 k( 287) = ( 0.3367347 0.5000000 0.5000000), wk = 0.0022779 k( 288) = ( 0.3469388 0.5000000 0.5000000), wk = 0.0022779 k( 289) = ( 0.3571429 0.5000000 0.5000000), wk = 0.0022779 k( 290) = ( 0.3673469 0.5000000 0.5000000), wk = 0.0022779 k( 291) = ( 0.3775510 0.5000000 0.5000000), wk = 0.0022779 k( 292) = ( 0.3877551 0.5000000 0.5000000), wk = 0.0022779 k( 293) = ( 0.3979592 0.5000000 0.5000000), wk = 0.0022779 k( 294) = ( 0.4081633 0.5000000 0.5000000), wk = 0.0022779 k( 295) = ( 0.4183674 0.5000000 0.5000000), wk = 0.0022779 k( 296) = ( 0.4285714 0.5000000 0.5000000), wk = 0.0022779 k( 297) = ( 0.4387755 0.5000000 0.5000000), wk = 0.0022779 k( 298) = ( 0.4489796 0.5000000 0.5000000), wk = 0.0022779 k( 299) = ( 0.4591837 0.5000000 0.5000000), wk = 0.0022779 k( 300) = ( 0.4693878 0.5000000 0.5000000), wk = 0.0022779 k( 301) = ( 0.4795918 0.5000000 0.5000000), wk = 0.0022779 k( 302) = ( 0.4897959 0.5000000 0.5000000), wk = 0.0022779 k( 303) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022779 k( 304) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022779 k( 305) = ( 0.4927536 0.4927536 0.5000000), wk = 0.0022779 k( 306) = ( 0.4855073 0.4855073 0.5000000), wk = 0.0022779 k( 307) = ( 0.4782609 0.4782609 0.5000000), wk = 0.0022779 k( 308) = ( 0.4710145 0.4710145 0.5000000), wk = 0.0022779 k( 309) = ( 0.4637681 0.4637681 0.5000000), wk = 0.0022779 k( 310) = ( 0.4565217 0.4565217 0.5000000), wk = 0.0022779 k( 311) = ( 0.4492754 0.4492754 0.5000000), wk = 0.0022779 k( 312) = ( 0.4420290 0.4420290 0.5000000), wk = 0.0022779 k( 313) = ( 0.4347826 0.4347826 0.5000000), wk = 0.0022779 k( 314) = ( 0.4275362 0.4275362 0.5000000), wk = 0.0022779 k( 315) = ( 0.4202899 0.4202899 0.5000000), wk = 0.0022779 k( 316) = ( 0.4130435 0.4130435 0.5000000), wk = 0.0022779 k( 317) = ( 0.4057971 0.4057971 0.5000000), wk = 0.0022779 k( 318) = ( 0.3985507 0.3985507 0.5000000), wk = 0.0022779 k( 319) = ( 0.3913044 0.3913044 0.5000000), wk = 0.0022779 k( 320) = ( 0.3840580 0.3840580 0.5000000), wk = 0.0022779 k( 321) = ( 0.3768116 0.3768116 0.5000000), wk = 0.0022779 k( 322) = ( 0.3695652 0.3695652 0.5000000), wk = 0.0022779 k( 323) = ( 0.3623188 0.3623188 0.5000000), wk = 0.0022779 k( 324) = ( 0.3550725 0.3550725 0.5000000), wk = 0.0022779 k( 325) = ( 0.3478261 0.3478261 0.5000000), wk = 0.0022779 k( 326) = ( 0.3405797 0.3405797 0.5000000), wk = 0.0022779 k( 327) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0022779 k( 328) = ( 0.3260870 0.3260870 0.5000000), wk = 0.0022779 k( 329) = ( 0.3188406 0.3188406 0.5000000), wk = 0.0022779 k( 330) = ( 0.3115942 0.3115942 0.5000000), wk = 0.0022779 k( 331) = ( 0.3043478 0.3043478 0.5000000), wk = 0.0022779 k( 332) = ( 0.2971014 0.2971014 0.5000000), wk = 0.0022779 k( 333) = ( 0.2898551 0.2898551 0.5000000), wk = 0.0022779 k( 334) = ( 0.2826087 0.2826087 0.5000000), wk = 0.0022779 k( 335) = ( 0.2753623 0.2753623 0.5000000), wk = 0.0022779 k( 336) = ( 0.2681159 0.2681159 0.5000000), wk = 0.0022779 k( 337) = ( 0.2608696 0.2608696 0.5000000), wk = 0.0022779 k( 338) = ( 0.2536232 0.2536232 0.5000000), wk = 0.0022779 k( 339) = ( 0.2463768 0.2463768 0.5000000), wk = 0.0022779 k( 340) = ( 0.2391304 0.2391304 0.5000000), wk = 0.0022779 k( 341) = ( 0.2318841 0.2318841 0.5000000), wk = 0.0022779 k( 342) = ( 0.2246377 0.2246377 0.5000000), wk = 0.0022779 k( 343) = ( 0.2173913 0.2173913 0.5000000), wk = 0.0022779 k( 344) = ( 0.2101449 0.2101449 0.5000000), wk = 0.0022779 k( 345) = ( 0.2028986 0.2028986 0.5000000), wk = 0.0022779 k( 346) = ( 0.1956522 0.1956522 0.5000000), wk = 0.0022779 k( 347) = ( 0.1884058 0.1884058 0.5000000), wk = 0.0022779 k( 348) = ( 0.1811594 0.1811594 0.5000000), wk = 0.0022779 k( 349) = ( 0.1739130 0.1739130 0.5000000), wk = 0.0022779 k( 350) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0022779 k( 351) = ( 0.1594203 0.1594203 0.5000000), wk = 0.0022779 k( 352) = ( 0.1521739 0.1521739 0.5000000), wk = 0.0022779 k( 353) = ( 0.1449275 0.1449275 0.5000000), wk = 0.0022779 k( 354) = ( 0.1376812 0.1376812 0.5000000), wk = 0.0022779 k( 355) = ( 0.1304348 0.1304348 0.5000000), wk = 0.0022779 k( 356) = ( 0.1231884 0.1231884 0.5000000), wk = 0.0022779 k( 357) = ( 0.1159420 0.1159420 0.5000000), wk = 0.0022779 k( 358) = ( 0.1086957 0.1086957 0.5000000), wk = 0.0022779 k( 359) = ( 0.1014493 0.1014493 0.5000000), wk = 0.0022779 k( 360) = ( 0.0942029 0.0942029 0.5000000), wk = 0.0022779 k( 361) = ( 0.0869565 0.0869565 0.5000000), wk = 0.0022779 k( 362) = ( 0.0797101 0.0797101 0.5000000), wk = 0.0022779 k( 363) = ( 0.0724638 0.0724638 0.5000000), wk = 0.0022779 k( 364) = ( 0.0652174 0.0652174 0.5000000), wk = 0.0022779 k( 365) = ( 0.0579710 0.0579710 0.5000000), wk = 0.0022779 k( 366) = ( 0.0507246 0.0507246 0.5000000), wk = 0.0022779 k( 367) = ( 0.0434783 0.0434783 0.5000000), wk = 0.0022779 k( 368) = ( 0.0362319 0.0362319 0.5000000), wk = 0.0022779 k( 369) = ( 0.0289855 0.0289855 0.5000000), wk = 0.0022779 k( 370) = ( 0.0217391 0.0217391 0.5000000), wk = 0.0022779 k( 371) = ( 0.0144928 0.0144928 0.5000000), wk = 0.0022779 k( 372) = ( 0.0072464 0.0072464 0.5000000), wk = 0.0022779 k( 373) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022779 k( 374) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0022779 k( 375) = ( 0.0000000 0.5000000 0.0156250), wk = 0.0022779 k( 376) = ( 0.0000000 0.5000000 0.0312500), wk = 0.0022779 k( 377) = ( 0.0000000 0.5000000 0.0468750), wk = 0.0022779 k( 378) = ( 0.0000000 0.5000000 0.0625000), wk = 0.0022779 k( 379) = ( 0.0000000 0.5000000 0.0781250), wk = 0.0022779 k( 380) = ( 0.0000000 0.5000000 0.0937500), wk = 0.0022779 k( 381) = ( 0.0000000 0.5000000 0.1093750), wk = 0.0022779 k( 382) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0022779 k( 383) = ( 0.0000000 0.5000000 0.1406250), wk = 0.0022779 k( 384) = ( 0.0000000 0.5000000 0.1562500), wk = 0.0022779 k( 385) = ( 0.0000000 0.5000000 0.1718750), wk = 0.0022779 k( 386) = ( 0.0000000 0.5000000 0.1875000), wk = 0.0022779 k( 387) = ( 0.0000000 0.5000000 0.2031250), wk = 0.0022779 k( 388) = ( 0.0000000 0.5000000 0.2187500), wk = 0.0022779 k( 389) = ( 0.0000000 0.5000000 0.2343750), wk = 0.0022779 k( 390) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0022779 k( 391) = ( 0.0000000 0.5000000 0.2656250), wk = 0.0022779 k( 392) = ( 0.0000000 0.5000000 0.2812500), wk = 0.0022779 k( 393) = ( 0.0000000 0.5000000 0.2968750), wk = 0.0022779 k( 394) = ( 0.0000000 0.5000000 0.3125000), wk = 0.0022779 k( 395) = ( 0.0000000 0.5000000 0.3281250), wk = 0.0022779 k( 396) = ( 0.0000000 0.5000000 0.3437500), wk = 0.0022779 k( 397) = ( 0.0000000 0.5000000 0.3593750), wk = 0.0022779 k( 398) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0022779 k( 399) = ( 0.0000000 0.5000000 0.3906250), wk = 0.0022779 k( 400) = ( 0.0000000 0.5000000 0.4062500), wk = 0.0022779 k( 401) = ( 0.0000000 0.5000000 0.4218750), wk = 0.0022779 k( 402) = ( 0.0000000 0.5000000 0.4375000), wk = 0.0022779 k( 403) = ( 0.0000000 0.5000000 0.4531250), wk = 0.0022779 k( 404) = ( 0.0000000 0.5000000 0.4687500), wk = 0.0022779 k( 405) = ( 0.0000000 0.5000000 0.4843750), wk = 0.0022779 k( 406) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0022779 k( 407) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0022779 k( 408) = ( 0.5000000 0.5000000 0.0156250), wk = 0.0022779 k( 409) = ( 0.5000000 0.5000000 0.0312500), wk = 0.0022779 k( 410) = ( 0.5000000 0.5000000 0.0468750), wk = 0.0022779 k( 411) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0022779 k( 412) = ( 0.5000000 0.5000000 0.0781250), wk = 0.0022779 k( 413) = ( 0.5000000 0.5000000 0.0937500), wk = 0.0022779 k( 414) = ( 0.5000000 0.5000000 0.1093750), wk = 0.0022779 k( 415) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0022779 k( 416) = ( 0.5000000 0.5000000 0.1406250), wk = 0.0022779 k( 417) = ( 0.5000000 0.5000000 0.1562500), wk = 0.0022779 k( 418) = ( 0.5000000 0.5000000 0.1718750), wk = 0.0022779 k( 419) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0022779 k( 420) = ( 0.5000000 0.5000000 0.2031250), wk = 0.0022779 k( 421) = ( 0.5000000 0.5000000 0.2187500), wk = 0.0022779 k( 422) = ( 0.5000000 0.5000000 0.2343750), wk = 0.0022779 k( 423) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0022779 k( 424) = ( 0.5000000 0.5000000 0.2656250), wk = 0.0022779 k( 425) = ( 0.5000000 0.5000000 0.2812500), wk = 0.0022779 k( 426) = ( 0.5000000 0.5000000 0.2968750), wk = 0.0022779 k( 427) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0022779 k( 428) = ( 0.5000000 0.5000000 0.3281250), wk = 0.0022779 k( 429) = ( 0.5000000 0.5000000 0.3437500), wk = 0.0022779 k( 430) = ( 0.5000000 0.5000000 0.3593750), wk = 0.0022779 k( 431) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0022779 k( 432) = ( 0.5000000 0.5000000 0.3906250), wk = 0.0022779 k( 433) = ( 0.5000000 0.5000000 0.4062500), wk = 0.0022779 k( 434) = ( 0.5000000 0.5000000 0.4218750), wk = 0.0022779 k( 435) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0022779 k( 436) = ( 0.5000000 0.5000000 0.4531250), wk = 0.0022779 k( 437) = ( 0.5000000 0.5000000 0.4687500), wk = 0.0022779 k( 438) = ( 0.5000000 0.5000000 0.4843750), wk = 0.0022779 k( 439) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022779 Dense grid: 19637 G-vectors FFT dimensions: ( 30, 30, 45) Smooth grid: 16803 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 128, 18) NL pseudopotentials 0.04 Mb ( 64, 36) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 544) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 128, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 36, 2, 18) The potential is recalculated from file : ./ZrH.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.7 secs Computing kpt #: 2 total cpu time spent up to now is 0.8 secs Computing kpt #: 3 total cpu time spent up to now is 0.9 secs Computing kpt #: 4 total cpu time spent up to now is 1.0 secs Computing kpt #: 5 total cpu time spent up to now is 1.1 secs Computing kpt #: 6 total cpu time spent up to now is 1.2 secs Computing kpt #: 7 total cpu time spent up to now is 1.3 secs Computing kpt #: 8 total cpu time spent up to now is 1.4 secs Computing kpt #: 9 total cpu time spent up to now is 1.5 secs Computing kpt #: 10 total cpu time spent up to now is 1.6 secs Computing kpt #: 11 total cpu time spent up to now is 1.7 secs Computing kpt #: 12 total cpu time spent up to now is 1.8 secs Computing kpt #: 13 total cpu time spent up to now is 1.9 secs Computing kpt #: 14 total cpu time spent up to now is 2.0 secs Computing kpt #: 15 total cpu time spent up to now is 2.1 secs Computing kpt #: 16 total cpu time spent up to now is 2.2 secs Computing kpt #: 17 total cpu time spent up to now is 2.3 secs Computing kpt #: 18 total cpu time spent up to now is 2.4 secs Computing kpt #: 19 total cpu time spent up to now is 2.5 secs Computing kpt #: 20 total cpu time spent up to now is 2.6 secs Computing kpt #: 21 total cpu time spent up to now is 2.7 secs Computing kpt #: 22 total cpu time spent up to now is 2.9 secs Computing kpt #: 23 total cpu time spent up to now is 3.0 secs Computing kpt #: 24 total cpu time spent up to now is 3.1 secs Computing kpt #: 25 total cpu time spent up to now is 3.3 secs Computing kpt #: 26 total cpu time spent up to now is 3.5 secs Computing kpt #: 27 total cpu time spent up to now is 3.7 secs Computing kpt #: 28 total cpu time spent up to now is 3.8 secs Computing kpt #: 29 total cpu time spent up to now is 3.9 secs Computing kpt #: 30 total cpu time spent up to now is 4.0 secs Computing kpt #: 31 total cpu time spent up to now is 4.0 secs Computing kpt #: 32 total cpu time spent up to now is 4.1 secs Computing kpt #: 33 total cpu time spent up to now is 4.2 secs Computing kpt #: 34 total cpu time spent up to now is 4.3 secs Computing kpt #: 35 total cpu time spent up to now is 4.4 secs Computing kpt #: 36 total cpu time spent up to now is 4.5 secs Computing kpt #: 37 total cpu time spent up to now is 4.6 secs Computing kpt #: 38 total cpu time spent up to now is 4.7 secs Computing kpt #: 39 total cpu time spent up to now is 4.8 secs Computing kpt #: 40 total cpu time spent up to now is 4.8 secs Computing kpt #: 41 total cpu time spent up to now is 4.9 secs Computing kpt #: 42 total cpu time spent up to now is 5.0 secs Computing kpt #: 43 total cpu time spent up to now is 5.1 secs Computing kpt #: 44 total cpu time spent up to now is 5.2 secs Computing kpt #: 45 total cpu time spent up to now is 5.3 secs Computing kpt #: 46 total cpu time spent up to now is 5.4 secs Computing kpt #: 47 total cpu time spent up to now is 5.5 secs Computing kpt #: 48 total cpu time spent up to now is 5.6 secs Computing kpt #: 49 total cpu time spent up to now is 5.7 secs Computing kpt #: 50 total cpu time spent up to now is 5.8 secs Computing kpt #: 51 total cpu time spent up to now is 5.9 secs Computing kpt #: 52 total cpu time spent up to now is 6.0 secs Computing kpt #: 53 total cpu time spent up to now is 6.2 secs Computing kpt #: 54 total cpu time spent up to now is 6.3 secs Computing kpt #: 55 total cpu time spent up to now is 6.4 secs Computing kpt #: 56 total cpu time spent up to now is 6.5 secs Computing kpt #: 57 total cpu time spent up to now is 6.6 secs Computing kpt #: 58 total cpu time spent up to now is 6.7 secs Computing kpt #: 59 total cpu time spent up to now is 6.8 secs Computing kpt #: 60 total cpu time spent up to now is 6.9 secs Computing kpt #: 61 total cpu time spent up to now is 7.0 secs Computing kpt #: 62 total cpu time spent up to now is 7.1 secs Computing kpt #: 63 total cpu time spent up to now is 7.2 secs Computing kpt #: 64 total cpu time spent up to now is 7.3 secs Computing kpt #: 65 total cpu time spent up to now is 7.4 secs Computing kpt #: 66 total cpu time spent up to now is 7.5 secs Computing kpt #: 67 total cpu time spent up to now is 7.7 secs Computing kpt #: 68 total cpu time spent up to now is 7.8 secs Computing kpt #: 69 total cpu time spent up to now is 7.9 secs Computing kpt #: 70 total cpu time spent up to now is 8.0 secs Computing kpt #: 71 total cpu time spent up to now is 8.1 secs Computing kpt #: 72 total cpu time spent up to now is 8.2 secs Computing kpt #: 73 total cpu time spent up to now is 8.3 secs Computing kpt #: 74 total cpu time spent up to now is 8.4 secs Computing kpt #: 75 total cpu time spent up to now is 8.6 secs Computing kpt #: 76 total cpu time spent up to now is 8.7 secs Computing kpt #: 77 total cpu time spent up to now is 8.8 secs Computing kpt #: 78 total cpu time spent up to now is 8.9 secs Computing kpt #: 79 total cpu time spent up to now is 9.0 secs Computing kpt #: 80 total cpu time spent up to now is 9.1 secs Computing kpt #: 81 total cpu time spent up to now is 9.3 secs Computing kpt #: 82 total cpu time spent up to now is 9.4 secs Computing kpt #: 83 total cpu time spent up to now is 9.5 secs Computing kpt #: 84 total cpu time spent up to now is 9.6 secs Computing kpt #: 85 total cpu time spent up to now is 9.8 secs Computing kpt #: 86 total cpu time spent up to now is 9.9 secs Computing kpt #: 87 total cpu time spent up to now is 10.0 secs Computing kpt #: 88 total cpu time spent up to now is 10.2 secs Computing kpt #: 89 total cpu time spent up to now is 10.3 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 10.9 secs Computing kpt #: 94 total cpu time spent up to now is 11.0 secs Computing kpt #: 95 total cpu time spent up to now is 11.2 secs Computing kpt #: 96 total cpu time spent up to now is 11.3 secs Computing kpt #: 97 total cpu time spent up to now is 11.5 secs Computing kpt #: 98 total cpu time spent up to now is 11.6 secs Computing kpt #: 99 total cpu time spent up to now is 11.7 secs Computing kpt #: 100 total cpu time spent up to now is 11.8 secs Computing kpt #: 101 total cpu time spent up to now is 12.0 secs Computing kpt #: 102 total cpu time spent up to now is 12.1 secs Computing kpt #: 103 total cpu time spent up to now is 12.2 secs Computing kpt #: 104 total cpu time spent up to now is 12.3 secs Computing kpt #: 105 total cpu time spent up to now is 12.5 secs Computing kpt #: 106 total cpu time spent up to now is 12.6 secs Computing kpt #: 107 total cpu time spent up to now is 12.7 secs Computing kpt #: 108 total cpu time spent up to now is 12.9 secs Computing kpt #: 109 total cpu time spent up to now is 13.0 secs Computing kpt #: 110 total cpu time spent up to now is 13.2 secs Computing kpt #: 111 total cpu time spent up to now is 13.3 secs Computing kpt #: 112 total cpu time spent up to now is 13.5 secs Computing kpt #: 113 total cpu time spent up to now is 13.7 secs Computing kpt #: 114 total cpu time spent up to now is 14.0 secs Computing kpt #: 115 total cpu time spent up to now is 14.2 secs Computing kpt #: 116 total cpu time spent up to now is 14.4 secs Computing kpt #: 117 total cpu time spent up to now is 14.6 secs Computing kpt #: 118 total cpu time spent up to now is 14.8 secs Computing kpt #: 119 total cpu time spent up to now is 14.9 secs Computing kpt #: 120 total cpu time spent up to now is 15.0 secs Computing kpt #: 121 total cpu time spent up to now is 15.1 secs Computing kpt #: 122 total cpu time spent up to now is 15.2 secs Computing kpt #: 123 total cpu time spent up to now is 15.4 secs Computing kpt #: 124 total cpu time spent up to now is 15.5 secs Computing kpt #: 125 total cpu time spent up to now is 15.6 secs Computing kpt #: 126 total cpu time spent up to now is 15.7 secs Computing kpt #: 127 total cpu time spent up to now is 15.8 secs Computing kpt #: 128 total cpu time spent up to now is 15.9 secs Computing kpt #: 129 total cpu time spent up to now is 16.0 secs Computing kpt #: 130 total cpu time spent up to now is 16.0 secs Computing kpt #: 131 total cpu time spent up to now is 16.1 secs Computing kpt #: 132 total cpu time spent up to now is 16.2 secs Computing kpt #: 133 total cpu time spent up to now is 16.3 secs Computing kpt #: 134 total cpu time spent up to now is 16.4 secs Computing kpt #: 135 total cpu time spent up to now is 16.5 secs Computing kpt #: 136 total cpu time spent up to now is 16.6 secs Computing kpt #: 137 total cpu time spent up to now is 16.7 secs Computing kpt #: 138 total cpu time spent up to now is 16.8 secs Computing kpt #: 139 total cpu time spent up to now is 16.9 secs Computing kpt #: 140 total cpu time spent up to now is 16.9 secs Computing kpt #: 141 total cpu time spent up to now is 17.0 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 17.2 secs Computing kpt #: 144 total cpu time spent up to now is 17.3 secs Computing kpt #: 145 total cpu time spent up to now is 17.5 secs Computing kpt #: 146 total cpu time spent up to now is 17.6 secs Computing kpt #: 147 total cpu time spent up to now is 17.8 secs Computing kpt #: 148 total cpu time spent up to now is 18.0 secs Computing kpt #: 149 total cpu time spent up to now is 18.2 secs Computing kpt #: 150 total cpu time spent up to now is 18.4 secs Computing kpt #: 151 total cpu time spent up to now is 18.5 secs Computing kpt #: 152 total cpu time spent up to now is 18.6 secs Computing kpt #: 153 total cpu time spent up to now is 18.7 secs Computing kpt #: 154 total cpu time spent up to now is 18.8 secs Computing kpt #: 155 total cpu time spent up to now is 18.9 secs Computing kpt #: 156 total cpu time spent up to now is 19.0 secs Computing kpt #: 157 total cpu time spent up to now is 19.1 secs Computing kpt #: 158 total cpu time spent up to now is 19.2 secs Computing kpt #: 159 total cpu time spent up to now is 19.3 secs Computing kpt #: 160 total cpu time spent up to now is 19.4 secs Computing kpt #: 161 total cpu time spent up to now is 19.4 secs Computing kpt #: 162 total cpu time spent up to now is 19.5 secs Computing kpt #: 163 total cpu time spent up to now is 19.6 secs Computing kpt #: 164 total cpu time spent up to now is 19.7 secs Computing kpt #: 165 total cpu time spent up to now is 19.8 secs Computing kpt #: 166 total cpu time spent up to now is 19.9 secs Computing kpt #: 167 total cpu time spent up to now is 20.0 secs Computing kpt #: 168 total cpu time spent up to now is 20.0 secs Computing kpt #: 169 total cpu time spent up to now is 20.1 secs Computing kpt #: 170 total cpu time spent up to now is 20.2 secs Computing kpt #: 171 total cpu time spent up to now is 20.3 secs Computing kpt #: 172 total cpu time spent up to now is 20.4 secs Computing kpt #: 173 total cpu time spent up to now is 20.5 secs Computing kpt #: 174 total cpu time spent up to now is 20.6 secs Computing kpt #: 175 total cpu time spent up to now is 20.7 secs Computing kpt #: 176 total cpu time spent up to now is 20.7 secs Computing kpt #: 177 total cpu time spent up to now is 20.8 secs Computing kpt #: 178 total cpu time spent up to now is 20.9 secs Computing kpt #: 179 total cpu time spent up to now is 21.0 secs Computing kpt #: 180 total cpu time spent up to now is 21.1 secs Computing kpt #: 181 total cpu time spent up to now is 21.2 secs Computing kpt #: 182 total cpu time spent up to now is 21.3 secs Computing kpt #: 183 total cpu time spent up to now is 21.4 secs Computing kpt #: 184 total cpu time spent up to now is 21.5 secs Computing kpt #: 185 total cpu time spent up to now is 21.5 secs Computing kpt #: 186 total cpu time spent up to now is 21.7 secs Computing kpt #: 187 total cpu time spent up to now is 21.8 secs Computing kpt #: 188 total cpu time spent up to now is 22.0 secs Computing kpt #: 189 total cpu time spent up to now is 22.2 secs Computing kpt #: 190 total cpu time spent up to now is 22.4 secs Computing kpt #: 191 total cpu time spent up to now is 22.6 secs Computing kpt #: 192 total cpu time spent up to now is 22.7 secs Computing kpt #: 193 total cpu time spent up to now is 22.9 secs Computing kpt #: 194 total cpu time spent up to now is 23.1 secs Computing kpt #: 195 total cpu time spent up to now is 23.2 secs Computing kpt #: 196 total cpu time spent up to now is 23.4 secs Computing kpt #: 197 total cpu time spent up to now is 23.6 secs Computing kpt #: 198 total cpu time spent up to now is 23.7 secs Computing kpt #: 199 total cpu time spent up to now is 23.9 secs Computing kpt #: 200 total cpu time spent up to now is 24.1 secs Computing kpt #: 201 total cpu time spent up to now is 24.3 secs Computing kpt #: 202 total cpu time spent up to now is 24.5 secs Computing kpt #: 203 total cpu time spent up to now is 24.6 secs Computing kpt #: 204 total cpu time spent up to now is 24.7 secs Computing kpt #: 205 total cpu time spent up to now is 24.8 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 25.2 secs Computing kpt #: 208 total cpu time spent up to now is 25.4 secs Computing kpt #: 209 total cpu time spent up to now is 25.5 secs Computing kpt #: 210 total cpu time spent up to now is 25.7 secs Computing kpt #: 211 total cpu time spent up to now is 25.8 secs Computing kpt #: 212 total cpu time spent up to now is 25.9 secs Computing kpt #: 213 total cpu time spent up to now is 26.1 secs Computing kpt #: 214 total cpu time spent up to now is 26.2 secs Computing kpt #: 215 total cpu time spent up to now is 26.3 secs Computing kpt #: 216 total cpu time spent up to now is 26.5 secs Computing kpt #: 217 total cpu time spent up to now is 26.6 secs Computing kpt #: 218 total cpu time spent up to now is 26.7 secs Computing kpt #: 219 total cpu time spent up to now is 26.9 secs Computing kpt #: 220 total cpu time spent up to now is 27.1 secs Computing kpt #: 221 total cpu time spent up to now is 27.3 secs Computing kpt #: 222 total cpu time spent up to now is 27.6 secs Computing kpt #: 223 total cpu time spent up to now is 27.8 secs Computing kpt #: 224 total cpu time spent up to now is 28.0 secs Computing kpt #: 225 total cpu time spent up to now is 28.2 secs Computing kpt #: 226 total cpu time spent up to now is 28.3 secs Computing kpt #: 227 total cpu time spent up to now is 28.4 secs Computing kpt #: 228 total cpu time spent up to now is 28.6 secs Computing kpt #: 229 total cpu time spent up to now is 28.7 secs Computing kpt #: 230 total cpu time spent up to now is 28.8 secs Computing kpt #: 231 total cpu time spent up to now is 29.0 secs Computing kpt #: 232 total cpu time spent up to now is 29.1 secs Computing kpt #: 233 total cpu time spent up to now is 29.2 secs Computing kpt #: 234 total cpu time spent up to now is 29.4 secs Computing kpt #: 235 total cpu time spent up to now is 29.5 secs Computing kpt #: 236 total cpu time spent up to now is 29.6 secs Computing kpt #: 237 total cpu time spent up to now is 29.8 secs Computing kpt #: 238 total cpu time spent up to now is 29.9 secs Computing kpt #: 239 total cpu time spent up to now is 30.1 secs Computing kpt #: 240 total cpu time spent up to now is 30.4 secs Computing kpt #: 241 total cpu time spent up to now is 30.5 secs Computing kpt #: 242 total cpu time spent up to now is 30.7 secs Computing kpt #: 243 total cpu time spent up to now is 30.8 secs Computing kpt #: 244 total cpu time spent up to now is 30.9 secs Computing kpt #: 245 total cpu time spent up to now is 31.1 secs Computing kpt #: 246 total cpu time spent up to now is 31.2 secs Computing kpt #: 247 total cpu time spent up to now is 31.4 secs Computing kpt #: 248 total cpu time spent up to now is 31.5 secs Computing kpt #: 249 total cpu time spent up to now is 31.6 secs Computing kpt #: 250 total cpu time spent up to now is 31.8 secs Computing kpt #: 251 total cpu time spent up to now is 31.9 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 32.3 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 32.6 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 33.7 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 34.0 secs Computing kpt #: 267 total cpu time spent up to now is 34.2 secs Computing kpt #: 268 total cpu time spent up to now is 34.4 secs Computing kpt #: 269 total cpu time spent up to now is 34.5 secs Computing kpt #: 270 total cpu time spent up to now is 34.6 secs Computing kpt #: 271 total cpu time spent up to now is 34.8 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 35.1 secs Computing kpt #: 274 total cpu time spent up to now is 35.2 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 35.5 secs Computing kpt #: 277 total cpu time spent up to now is 35.6 secs Computing kpt #: 278 total cpu time spent up to now is 35.7 secs Computing kpt #: 279 total cpu time spent up to now is 35.9 secs Computing kpt #: 280 total cpu time spent up to now is 36.0 secs Computing kpt #: 281 total cpu time spent up to now is 36.1 secs Computing kpt #: 282 total cpu time spent up to now is 36.2 secs Computing kpt #: 283 total cpu time spent up to now is 36.4 secs Computing kpt #: 284 total cpu time spent up to now is 36.5 secs Computing kpt #: 285 total cpu time spent up to now is 36.6 secs Computing kpt #: 286 total cpu time spent up to now is 36.7 secs Computing kpt #: 287 total cpu time spent up to now is 36.8 secs Computing kpt #: 288 total cpu time spent up to now is 37.0 secs Computing kpt #: 289 total cpu time spent up to now is 37.1 secs Computing kpt #: 290 total cpu time spent up to now is 37.2 secs Computing kpt #: 291 total cpu time spent up to now is 37.3 secs Computing kpt #: 292 total cpu time spent up to now is 37.4 secs Computing kpt #: 293 total cpu time spent up to now is 37.6 secs Computing kpt #: 294 total cpu time spent up to now is 37.7 secs Computing kpt #: 295 total cpu time spent up to now is 37.8 secs Computing kpt #: 296 total cpu time spent up to now is 38.0 secs Computing kpt #: 297 total cpu time spent up to now is 38.1 secs Computing kpt #: 298 total cpu time spent up to now is 38.3 secs Computing kpt #: 299 total cpu time spent up to now is 38.5 secs Computing kpt #: 300 total cpu time spent up to now is 38.6 secs Computing kpt #: 301 total cpu time spent up to now is 38.8 secs Computing kpt #: 302 total cpu time spent up to now is 39.1 secs Computing kpt #: 303 total cpu time spent up to now is 39.2 secs Computing kpt #: 304 total cpu time spent up to now is 39.3 secs Computing kpt #: 305 total cpu time spent up to now is 39.4 secs Computing kpt #: 306 total cpu time spent up to now is 39.6 secs Computing kpt #: 307 total cpu time spent up to now is 39.9 secs Computing kpt #: 308 total cpu time spent up to now is 40.1 secs Computing kpt #: 309 total cpu time spent up to now is 40.3 secs Computing kpt #: 310 total cpu time spent up to now is 40.5 secs Computing kpt #: 311 total cpu time spent up to now is 40.7 secs Computing kpt #: 312 total cpu time spent up to now is 40.9 secs Computing kpt #: 313 total cpu time spent up to now is 41.1 secs Computing kpt #: 314 total cpu time spent up to now is 41.3 secs Computing kpt #: 315 total cpu time spent up to now is 41.5 secs Computing kpt #: 316 total cpu time spent up to now is 41.7 secs Computing kpt #: 317 total cpu time spent up to now is 41.9 secs Computing kpt #: 318 total cpu time spent up to now is 42.1 secs Computing kpt #: 319 total cpu time spent up to now is 42.3 secs Computing kpt #: 320 total cpu time spent up to now is 42.5 secs Computing kpt #: 321 total cpu time spent up to now is 42.7 secs Computing kpt #: 322 total cpu time spent up to now is 42.9 secs Computing kpt #: 323 total cpu time spent up to now is 43.2 secs Computing kpt #: 324 total cpu time spent up to now is 43.3 secs Computing kpt #: 325 total cpu time spent up to now is 43.4 secs Computing kpt #: 326 total cpu time spent up to now is 43.5 secs Computing kpt #: 327 total cpu time spent up to now is 43.6 secs Computing kpt #: 328 total cpu time spent up to now is 43.7 secs Computing kpt #: 329 total cpu time spent up to now is 43.9 secs Computing kpt #: 330 total cpu time spent up to now is 44.0 secs Computing kpt #: 331 total cpu time spent up to now is 44.2 secs Computing kpt #: 332 total cpu time spent up to now is 44.3 secs Computing kpt #: 333 total cpu time spent up to now is 44.5 secs Computing kpt #: 334 total cpu time spent up to now is 44.6 secs Computing kpt #: 335 total cpu time spent up to now is 44.7 secs Computing kpt #: 336 total cpu time spent up to now is 44.9 secs Computing kpt #: 337 total cpu time spent up to now is 45.0 secs Computing kpt #: 338 total cpu time spent up to now is 45.2 secs Computing kpt #: 339 total cpu time spent up to now is 45.3 secs Computing kpt #: 340 total cpu time spent up to now is 45.4 secs Computing kpt #: 341 total cpu time spent up to now is 45.6 secs Computing kpt #: 342 total cpu time spent up to now is 45.7 secs Computing kpt #: 343 total cpu time spent up to now is 45.8 secs Computing kpt #: 344 total cpu time spent up to now is 46.0 secs Computing kpt #: 345 total cpu time spent up to now is 46.1 secs Computing kpt #: 346 total cpu time spent up to now is 46.2 secs Computing kpt #: 347 total cpu time spent up to now is 46.4 secs Computing kpt #: 348 total cpu time spent up to now is 46.5 secs Computing kpt #: 349 total cpu time spent up to now is 46.7 secs Computing kpt #: 350 total cpu time spent up to now is 46.9 secs Computing kpt #: 351 total cpu time spent up to now is 47.2 secs Computing kpt #: 352 total cpu time spent up to now is 47.3 secs Computing kpt #: 353 total cpu time spent up to now is 47.5 secs Computing kpt #: 354 total cpu time spent up to now is 47.7 secs Computing kpt #: 355 total cpu time spent up to now is 47.9 secs Computing kpt #: 356 total cpu time spent up to now is 48.0 secs Computing kpt #: 357 total cpu time spent up to now is 48.2 secs Computing kpt #: 358 total cpu time spent up to now is 48.4 secs Computing kpt #: 359 total cpu time spent up to now is 48.6 secs Computing kpt #: 360 total cpu time spent up to now is 48.8 secs Computing kpt #: 361 total cpu time spent up to now is 49.0 secs Computing kpt #: 362 total cpu time spent up to now is 49.3 secs Computing kpt #: 363 total cpu time spent up to now is 49.5 secs Computing kpt #: 364 total cpu time spent up to now is 49.6 secs Computing kpt #: 365 total cpu time spent up to now is 49.9 secs Computing kpt #: 366 total cpu time spent up to now is 50.1 secs Computing kpt #: 367 total cpu time spent up to now is 50.3 secs Computing kpt #: 368 total cpu time spent up to now is 50.4 secs Computing kpt #: 369 total cpu time spent up to now is 50.5 secs Computing kpt #: 370 total cpu time spent up to now is 50.6 secs Computing kpt #: 371 total cpu time spent up to now is 50.7 secs Computing kpt #: 372 total cpu time spent up to now is 50.8 secs Computing kpt #: 373 total cpu time spent up to now is 50.9 secs Computing kpt #: 374 total cpu time spent up to now is 51.1 secs Computing kpt #: 375 total cpu time spent up to now is 51.1 secs Computing kpt #: 376 total cpu time spent up to now is 51.2 secs Computing kpt #: 377 total cpu time spent up to now is 51.3 secs Computing kpt #: 378 total cpu time spent up to now is 51.4 secs Computing kpt #: 379 total cpu time spent up to now is 51.5 secs Computing kpt #: 380 total cpu time spent up to now is 51.6 secs Computing kpt #: 381 total cpu time spent up to now is 51.7 secs Computing kpt #: 382 total cpu time spent up to now is 51.8 secs Computing kpt #: 383 total cpu time spent up to now is 51.9 secs Computing kpt #: 384 total cpu time spent up to now is 52.1 secs Computing kpt #: 385 total cpu time spent up to now is 52.2 secs Computing kpt #: 386 total cpu time spent up to now is 52.3 secs Computing kpt #: 387 total cpu time spent up to now is 52.4 secs Computing kpt #: 388 total cpu time spent up to now is 52.5 secs Computing kpt #: 389 total cpu time spent up to now is 52.6 secs Computing kpt #: 390 total cpu time spent up to now is 52.7 secs Computing kpt #: 391 total cpu time spent up to now is 52.8 secs Computing kpt #: 392 total cpu time spent up to now is 52.9 secs Computing kpt #: 393 total cpu time spent up to now is 53.1 secs Computing kpt #: 394 total cpu time spent up to now is 53.2 secs Computing kpt #: 395 total cpu time spent up to now is 53.3 secs Computing kpt #: 396 total cpu time spent up to now is 53.4 secs Computing kpt #: 397 total cpu time spent up to now is 53.5 secs Computing kpt #: 398 total cpu time spent up to now is 53.6 secs Computing kpt #: 399 total cpu time spent up to now is 53.7 secs Computing kpt #: 400 total cpu time spent up to now is 53.9 secs Computing kpt #: 401 total cpu time spent up to now is 54.0 secs Computing kpt #: 402 total cpu time spent up to now is 54.1 secs Computing kpt #: 403 total cpu time spent up to now is 54.2 secs Computing kpt #: 404 total cpu time spent up to now is 54.3 secs Computing kpt #: 405 total cpu time spent up to now is 54.4 secs Computing kpt #: 406 total cpu time spent up to now is 54.6 secs Computing kpt #: 407 total cpu time spent up to now is 54.7 secs Computing kpt #: 408 total cpu time spent up to now is 54.9 secs Computing kpt #: 409 total cpu time spent up to now is 55.0 secs Computing kpt #: 410 total cpu time spent up to now is 55.2 secs Computing kpt #: 411 total cpu time spent up to now is 55.3 secs Computing kpt #: 412 total cpu time spent up to now is 55.4 secs Computing kpt #: 413 total cpu time spent up to now is 55.5 secs Computing kpt #: 414 total cpu time spent up to now is 55.6 secs Computing kpt #: 415 total cpu time spent up to now is 55.8 secs Computing kpt #: 416 total cpu time spent up to now is 55.9 secs Computing kpt #: 417 total cpu time spent up to now is 56.0 secs Computing kpt #: 418 total cpu time spent up to now is 56.1 secs Computing kpt #: 419 total cpu time spent up to now is 56.3 secs Computing kpt #: 420 total cpu time spent up to now is 56.4 secs Computing kpt #: 421 total cpu time spent up to now is 56.5 secs Computing kpt #: 422 total cpu time spent up to now is 56.7 secs Computing kpt #: 423 total cpu time spent up to now is 56.8 secs Computing kpt #: 424 total cpu time spent up to now is 56.9 secs Computing kpt #: 425 total cpu time spent up to now is 57.1 secs Computing kpt #: 426 total cpu time spent up to now is 57.3 secs Computing kpt #: 427 total cpu time spent up to now is 57.5 secs Computing kpt #: 428 total cpu time spent up to now is 57.7 secs Computing kpt #: 429 total cpu time spent up to now is 57.9 secs Computing kpt #: 430 total cpu time spent up to now is 58.3 secs Computing kpt #: 431 total cpu time spent up to now is 58.5 secs Computing kpt #: 432 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 58.9 secs Computing kpt #: 433 total cpu time spent up to now is 59.1 secs Computing kpt #: 434 total cpu time spent up to now is 59.2 secs Computing kpt #: 435 total cpu time spent up to now is 59.3 secs Computing kpt #: 436 total cpu time spent up to now is 59.5 secs Computing kpt #: 437 total cpu time spent up to now is 59.6 secs Computing kpt #: 438 total cpu time spent up to now is 59.6 secs Computing kpt #: 439 total cpu time spent up to now is 59.7 secs ethr = 1.00E-07, avg # of iterations = 26.6 total cpu time spent up to now is 59.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2101 PWs) bands (ev): -0.9241 -0.9241 4.2374 4.2374 4.7606 4.7606 4.9139 4.9139 7.8100 7.8100 8.3883 8.3883 8.4414 8.4414 10.0232 10.0232 11.0907 11.0907 k = 0.0000 0.0102-0.0000 ( 2097 PWs) bands (ev): -0.9224 -0.9224 4.2346 4.2346 4.7624 4.7624 4.9152 4.9152 7.8114 7.8114 8.3884 8.3884 8.4415 8.4415 10.0238 10.0238 11.0886 11.0886 k = 0.0000 0.0204-0.0000 ( 2093 PWs) bands (ev): -0.9173 -0.9173 4.2262 4.2262 4.7680 4.7680 4.9192 4.9192 7.8155 7.8155 8.3884 8.3884 8.4419 8.4419 10.0255 10.0255 11.0823 11.0823 k = 0.0000 0.0306-0.0000 ( 2093 PWs) bands (ev): -0.9088 -0.9088 4.2124 4.2124 4.7771 4.7771 4.9259 4.9259 7.8223 7.8223 8.3879 8.3879 8.4431 8.4431 10.0283 10.0283 11.0718 11.0718 k = 0.0000 0.0408-0.0000 ( 2105 PWs) bands (ev): -0.8969 -0.8969 4.1934 4.1934 4.7898 4.7898 4.9353 4.9353 7.8317 7.8317 8.3859 8.3859 8.4458 8.4458 10.0323 10.0323 11.0573 11.0573 k = 0.0000 0.0510-0.0000 ( 2105 PWs) bands (ev): -0.8817 -0.8817 4.1692 4.1692 4.8058 4.8058 4.9477 4.9477 7.8437 7.8437 8.3817 8.3817 8.4507 8.4507 10.0375 10.0375 11.0389 11.0389 k = 0.0000 0.0612-0.0000 ( 2101 PWs) bands (ev): -0.8631 -0.8631 4.1402 4.1402 4.8249 4.8249 4.9630 4.9630 7.8581 7.8581 8.3745 8.3745 8.4581 8.4581 10.0440 10.0440 11.0166 11.0166 k = 0.0000 0.0714-0.0000 ( 2095 PWs) bands (ev): -0.8414 -0.8414 4.1066 4.1066 4.8467 4.8467 4.9814 4.9814 7.8749 7.8749 8.3643 8.3643 8.4681 8.4681 10.0519 10.0519 10.9907 10.9907 k = 0.0000 0.0816-0.0000 ( 2095 PWs) bands (ev): -0.8164 -0.8164 4.0688 4.0688 4.8710 4.8710 5.0032 5.0032 7.8937 7.8937 8.3509 8.3509 8.4806 8.4806 10.0614 10.0614 10.9613 10.9613 k = 0.0000 0.0918-0.0000 ( 2095 PWs) bands (ev): -0.7882 -0.7882 4.0271 4.0271 4.8973 4.8973 5.0287 5.0287 7.9144 7.9144 8.3342 8.3342 8.4954 8.4954 10.0724 10.0724 10.9286 10.9286 k = 0.0000 0.1020-0.0000 ( 2103 PWs) bands (ev): -0.7570 -0.7570 3.9818 3.9818 4.9252 4.9252 5.0579 5.0579 7.9369 7.9369 8.3143 8.3143 8.5122 8.5122 10.0853 10.0853 10.8929 10.8929 k = 0.0000 0.1122-0.0000 ( 2108 PWs) bands (ev): -0.7228 -0.7228 3.9334 3.9334 4.9543 4.9543 5.0912 5.0912 7.9607 7.9607 8.2913 8.2913 8.5312 8.5312 10.1002 10.1002 10.8544 10.8544 k = 0.0000 0.1224-0.0000 ( 2108 PWs) bands (ev): -0.6856 -0.6856 3.8822 3.8822 4.9844 4.9844 5.1284 5.1284 7.9857 7.9857 8.2650 8.2650 8.5521 8.5521 10.1172 10.1172 10.8134 10.8134 k = 0.0000 0.1327-0.0000 ( 2108 PWs) bands (ev): -0.6457 -0.6457 3.8285 3.8285 5.0153 5.0153 5.1695 5.1695 8.0113 8.0113 8.2358 8.2358 8.5749 8.5749 10.1366 10.1366 10.7700 10.7700 k = 0.0000 0.1429-0.0000 ( 2106 PWs) bands (ev): -0.6030 -0.6030 3.7728 3.7728 5.0470 5.0470 5.2142 5.2142 8.0373 8.0373 8.2037 8.2037 8.5995 8.5995 10.1587 10.1587 10.7246 10.7246 k = 0.0000 0.1531-0.0000 ( 2102 PWs) bands (ev): -0.5577 -0.5577 3.7153 3.7153 5.0794 5.0794 5.2622 5.2622 8.0629 8.0629 8.1692 8.1692 8.6259 8.6259 10.1838 10.1838 10.6775 10.6775 k = 0.0000 0.1633-0.0000 ( 2102 PWs) bands (ev): -0.5099 -0.5099 3.6565 3.6565 5.1126 5.1126 5.3131 5.3131 8.0859 8.0859 8.1343 8.1343 8.6541 8.6541 10.2121 10.2121 10.6288 10.6288 k = 0.0000 0.1735-0.0000 ( 2098 PWs) bands (ev): -0.4597 -0.4597 3.5966 3.5966 5.1466 5.1466 5.3666 5.3666 8.0824 8.0824 8.1228 8.1228 8.6841 8.6841 10.2439 10.2439 10.5790 10.5790 k = 0.0000 0.1837-0.0000 ( 2096 PWs) bands (ev): -0.4074 -0.4074 3.5360 3.5360 5.1814 5.1814 5.4222 5.4222 8.0442 8.0442 8.1427 8.1427 8.7157 8.7157 10.2794 10.2794 10.5283 10.5283 k = 0.0000 0.1939-0.0000 ( 2092 PWs) bands (ev): -0.3529 -0.3529 3.4749 3.4749 5.2169 5.2169 5.4796 5.4796 8.0009 8.0009 8.1641 8.1641 8.7489 8.7489 10.3187 10.3187 10.4773 10.4773 k = 0.0000 0.2041-0.0000 ( 2096 PWs) bands (ev): -0.2965 -0.2965 3.4136 3.4136 5.2530 5.2530 5.5385 5.5385 7.9556 7.9556 8.1841 8.1841 8.7838 8.7838 10.3601 10.3601 10.4281 10.4281 k = 0.0000 0.2143-0.0000 ( 2098 PWs) bands (ev): -0.2383 -0.2383 3.3524 3.3524 5.2896 5.2896 5.5984 5.5984 7.9089 7.9089 8.2018 8.2018 8.8202 8.8202 10.3638 10.3638 10.4212 10.4212 k = 0.0000 0.2245-0.0000 ( 2102 PWs) bands (ev): -0.1786 -0.1786 3.2916 3.2916 5.3265 5.3265 5.6591 5.6591 7.8613 7.8613 8.2168 8.2168 8.8581 8.8581 10.3154 10.3154 10.4712 10.4712 k = 0.0000 0.2347-0.0000 ( 2104 PWs) bands (ev): -0.1174 -0.1174 3.2313 3.2313 5.3636 5.3636 5.7203 5.7203 7.8130 7.8130 8.2286 8.2286 8.8975 8.8975 10.2638 10.2638 10.5298 10.5298 k = 0.0000 0.2449-0.0000 ( 2100 PWs) bands (ev): -0.0550 -0.0550 3.1718 3.1718 5.4006 5.4006 5.7818 5.7818 7.7644 7.7644 8.2372 8.2372 8.9383 8.9383 10.2121 10.2121 10.5942 10.5942 k = 0.0000 0.2551-0.0000 ( 2106 PWs) bands (ev): 0.0084 0.0084 3.1132 3.1132 5.4373 5.4373 5.8432 5.8432 7.7157 7.7157 8.2422 8.2422 8.9805 8.9805 10.1608 10.1608 10.6606 10.6607 k = 0.0000 0.2653-0.0000 ( 2102 PWs) bands (ev): 0.0727 0.0727 3.0559 3.0559 5.4733 5.4733 5.9045 5.9045 7.6673 7.6673 8.2434 8.2434 9.0241 9.0241 10.1102 10.1102 10.5892 10.5892 k = 0.0000 0.2755-0.0000 ( 2102 PWs) bands (ev): 0.1375 0.1375 2.9999 2.9999 5.5084 5.5084 5.9655 5.9655 7.6193 7.6193 8.2410 8.2410 9.0689 9.0689 10.0605 10.0605 10.5168 10.5168 k = 0.0000 0.2857-0.0000 ( 2102 PWs) bands (ev): 0.2026 0.2026 2.9454 2.9454 5.5421 5.5421 6.0261 6.0261 7.5721 7.5721 8.2347 8.2347 9.1149 9.1149 10.0119 10.0119 10.4468 10.4468 k = 0.0000 0.2959-0.0000 ( 2106 PWs) bands (ev): 0.2678 0.2678 2.8925 2.8925 5.5742 5.5742 6.0864 6.0864 7.5259 7.5259 8.2246 8.2246 9.1621 9.1621 9.9646 9.9646 10.3793 10.3793 k = 0.0000 0.3061-0.0000 ( 2098 PWs) bands (ev): 0.3329 0.3329 2.8414 2.8414 5.6043 5.6043 6.1463 6.1463 7.4808 7.4808 8.2108 8.2108 9.2103 9.2103 9.9187 9.9187 10.3144 10.3144 k = 0.0000 0.3163-0.0000 ( 2098 PWs) bands (ev): 0.3975 0.3975 2.7923 2.7923 5.6320 5.6320 6.2059 6.2059 7.4370 7.4370 8.1933 8.1933 9.2596 9.2596 9.8744 9.8744 10.2523 10.2523 k = 0.0000 0.3265-0.0000 ( 2094 PWs) bands (ev): 0.4614 0.4614 2.7452 2.7452 5.6571 5.6571 6.2653 6.2653 7.3948 7.3948 8.1724 8.1724 9.3097 9.3097 9.8318 9.8318 10.1931 10.1931 k = 0.0000 0.3367-0.0000 ( 2092 PWs) bands (ev): 0.5243 0.5243 2.7003 2.7003 5.6794 5.6794 6.3247 6.3247 7.3542 7.3542 8.1481 8.1481 9.3606 9.3606 9.7911 9.7911 10.1369 10.1369 k = 0.0000 0.3469-0.0000 ( 2092 PWs) bands (ev): 0.5858 0.5858 2.6576 2.6576 5.6986 5.6986 6.3841 6.3841 7.3154 7.3154 8.1205 8.1205 9.4122 9.4122 9.7525 9.7525 10.0836 10.0836 k = 0.0000 0.3571-0.0000 ( 2092 PWs) bands (ev): 0.6456 0.6456 2.6172 2.6172 5.7146 5.7146 6.4436 6.4436 7.2786 7.2786 8.0899 8.0899 9.4641 9.4641 9.7160 9.7160 10.0336 10.0336 k = 0.0000 0.3673-0.0000 ( 2088 PWs) bands (ev): 0.7035 0.7035 2.5793 2.5793 5.7276 5.7276 6.5032 6.5032 7.2439 7.2439 8.0564 8.0564 9.5159 9.5159 9.6822 9.6822 9.9867 9.9867 k = 0.0000 0.3776-0.0000 ( 2092 PWs) bands (ev): 0.7589 0.7589 2.5439 2.5439 5.7376 5.7376 6.5631 6.5631 7.2113 7.2113 8.0202 8.0202 9.5662 9.5662 9.6524 9.6524 9.9432 9.9432 k = 0.0000 0.3878-0.0000 ( 2092 PWs) bands (ev): 0.8117 0.8117 2.5111 2.5111 5.7447 5.7447 6.6231 6.6231 7.1810 7.1810 7.9816 7.9816 9.5994 9.5994 9.6419 9.6419 9.9032 9.9032 k = 0.0000 0.3980-0.0000 ( 2094 PWs) bands (ev): 0.8614 0.8614 2.4809 2.4809 5.7494 5.7494 6.6832 6.6832 7.1531 7.1531 7.9407 7.9407 9.5843 9.5843 9.6815 9.6815 9.8668 9.8668 k = 0.0000 0.4082-0.0000 ( 2094 PWs) bands (ev): 0.9078 0.9078 2.4535 2.4535 5.7518 5.7518 6.7431 6.7431 7.1277 7.1277 7.8978 7.8978 9.5611 9.5611 9.7300 9.7300 9.8351 9.8351 k = 0.0000 0.4184-0.0000 ( 2094 PWs) bands (ev): 0.9504 0.9504 2.4288 2.4288 5.7525 5.7525 6.8027 6.8027 7.1048 7.1048 7.8533 7.8533 9.5390 9.5390 9.7704 9.7704 9.8153 9.8153 k = 0.0000 0.4286-0.0000 ( 2104 PWs) bands (ev): 0.9889 0.9889 2.4069 2.4069 5.7517 5.7517 6.8614 6.8614 7.0845 7.0845 7.8077 7.8077 9.5191 9.5191 9.7670 9.7670 9.8417 9.8417 k = 0.0000 0.4388-0.0000 ( 2108 PWs) bands (ev): 1.0230 1.0230 2.3878 2.3878 5.7501 5.7501 6.9187 6.9187 7.0672 7.0672 7.7614 7.7614 9.5017 9.5017 9.7470 9.7470 9.8862 9.8862 k = 0.0000 0.4490-0.0000 ( 2108 PWs) bands (ev): 1.0524 1.0524 2.3716 2.3716 5.7478 5.7478 6.9731 6.9731 7.0532 7.0532 7.7154 7.7154 9.4868 9.4868 9.7282 9.7282 9.9299 9.9299 k = 0.0000 0.4592-0.0000 ( 2108 PWs) bands (ev): 1.0769 1.0769 2.3583 2.3583 5.7454 5.7454 7.0181 7.0181 7.0482 7.0482 7.6709 7.6709 9.4746 9.4746 9.7125 9.7125 9.9697 9.9698 k = 0.0000 0.4694-0.0000 ( 2104 PWs) bands (ev): 1.0962 1.0962 2.3480 2.3480 5.7432 5.7432 7.0244 7.0244 7.0794 7.0794 7.6297 7.6297 9.4651 9.4651 9.7002 9.7002 10.0040 10.0040 k = 0.0000 0.4796-0.0000 ( 2104 PWs) bands (ev): 1.1101 1.1101 2.3406 2.3406 5.7414 5.7414 7.0193 7.0193 7.1167 7.1167 7.5949 7.5949 9.4583 9.4583 9.6913 9.6913 10.0305 10.0305 k = 0.0000 0.4898-0.0000 ( 2102 PWs) bands (ev): 1.1185 1.1185 2.3361 2.3361 5.7402 5.7402 7.0156 7.0156 7.1429 7.1429 7.5708 7.5708 9.4542 9.4542 9.6860 9.6860 10.0475 10.0475 k = 0.0000 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.1213 1.1213 2.3346 2.3346 5.7398 5.7398 7.0143 7.0143 7.1524 7.1524 7.5621 7.5621 9.4528 9.4528 9.6842 9.6842 10.0534 10.0534 k = 0.0000 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.1213 1.1213 2.3346 2.3346 5.7398 5.7398 7.0143 7.0143 7.1524 7.1524 7.5621 7.5621 9.4528 9.4528 9.6842 9.6842 10.0534 10.0534 k = 0.0102 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.1232 1.1232 2.3332 2.3332 5.7404 5.7404 7.0131 7.0131 7.1515 7.1515 7.5615 7.5615 9.4528 9.4528 9.6870 9.6870 10.0548 10.0548 k = 0.0204 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.1287 1.1287 2.3288 2.3288 5.7423 5.7423 7.0093 7.0093 7.1485 7.1485 7.5601 7.5601 9.4529 9.4529 9.6954 9.6954 10.0590 10.0590 k = 0.0306 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.1380 1.1380 2.3216 2.3216 5.7453 5.7453 7.0030 7.0030 7.1435 7.1435 7.5579 7.5579 9.4533 9.4533 9.7092 9.7092 10.0660 10.0660 k = 0.0408 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.1510 1.1510 2.3115 2.3115 5.7493 5.7493 6.9942 6.9942 7.1363 7.1363 7.5554 7.5554 9.4542 9.4542 9.7284 9.7284 10.0757 10.0757 k = 0.0510 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.1677 1.1677 2.2987 2.2987 5.7538 5.7538 6.9830 6.9830 7.1269 7.1269 7.5532 7.5532 9.4558 9.4558 9.7526 9.7526 10.0883 10.0883 k = 0.0612 0.5000-0.0000 ( 2104 PWs) bands (ev): 1.1879 1.1879 2.2832 2.2832 5.7586 5.7586 6.9695 6.9695 7.1150 7.1150 7.5518 7.5518 9.4586 9.4586 9.7815 9.7815 10.1035 10.1035 k = 0.0714 0.5000-0.0000 ( 2100 PWs) bands (ev): 1.2117 1.2117 2.2651 2.2651 5.7633 5.7633 6.9537 6.9537 7.1005 7.1005 7.5520 7.5520 9.4629 9.4629 9.8149 9.8149 10.1214 10.1214 k = 0.0816 0.5000-0.0000 ( 2104 PWs) bands (ev): 1.2391 1.2391 2.2445 2.2445 5.7673 5.7673 6.9357 6.9357 7.0832 7.0832 7.5546 7.5546 9.4693 9.4693 9.8525 9.8525 10.1418 10.1418 k = 0.0918 0.5000-0.0000 ( 2096 PWs) bands (ev): 1.2698 1.2698 2.2216 2.2216 5.7701 5.7701 6.9155 6.9155 7.0628 7.0628 7.5606 7.5606 9.4782 9.4782 9.8939 9.8939 10.1649 10.1649 k = 0.1020 0.5000-0.0000 ( 2100 PWs) bands (ev): 1.3039 1.3039 2.1964 2.1964 5.7712 5.7712 6.8934 6.8934 7.0392 7.0392 7.5706 7.5706 9.4901 9.4901 9.9388 9.9388 10.1904 10.1904 k = 0.1122 0.5000-0.0000 ( 2100 PWs) bands (ev): 1.3413 1.3413 2.1692 2.1692 5.7702 5.7702 6.8695 6.8695 7.0123 7.0123 7.5855 7.5855 9.5055 9.5055 9.9868 9.9868 10.2183 10.2183 k = 0.1224 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.3819 1.3819 2.1401 2.1401 5.7664 5.7664 6.8438 6.8438 6.9819 6.9819 7.6061 7.6061 9.5249 9.5249 10.0378 10.0378 10.2486 10.2486 k = 0.1327 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.4255 1.4255 2.1092 2.1092 5.7597 5.7597 6.8165 6.8165 6.9480 6.9480 7.6330 7.6330 9.5485 9.5485 10.0914 10.0914 10.2812 10.2812 k = 0.1429 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.4721 1.4721 2.0768 2.0768 5.7497 5.7497 6.7878 6.7878 6.9104 6.9104 7.6666 7.6666 9.5769 9.5769 10.1474 10.1474 10.3160 10.3160 k = 0.1531 0.5000-0.0000 ( 2106 PWs) bands (ev): 1.5216 1.5216 2.0429 2.0429 5.7362 5.7362 6.7577 6.7577 6.8692 6.8692 7.7073 7.7073 9.6102 9.6102 10.2055 10.2055 10.3529 10.3529 k = 0.1633 0.5000-0.0000 ( 2108 PWs) bands (ev): 1.5737 1.5737 2.0079 2.0079 5.7193 5.7193 6.7265 6.7265 6.8245 6.8245 7.7552 7.7552 9.6487 9.6487 10.2655 10.2656 10.3920 10.3920 k = 0.1735 0.5000-0.0000 ( 2108 PWs) bands (ev): 1.6285 1.6285 1.9718 1.9718 5.6990 5.6990 6.6943 6.6943 6.7764 6.7764 7.8105 7.8105 9.6925 9.6925 10.3272 10.3272 10.4331 10.4331 k = 0.1837 0.5000-0.0000 ( 2108 PWs) bands (ev): 1.6856 1.6856 1.9349 1.9349 5.6755 5.6755 6.6612 6.6612 6.7250 6.7250 7.8729 7.8729 9.7418 9.7418 10.3903 10.3903 10.4763 10.4763 k = 0.1939 0.5000-0.0000 ( 2104 PWs) bands (ev): 1.7447 1.7447 1.8977 1.8977 5.6490 5.6490 6.6274 6.6274 6.6706 6.6706 7.9423 7.9423 9.7966 9.7966 10.4542 10.4542 10.5219 10.5219 k = 0.2041 0.5000-0.0000 ( 2100 PWs) bands (ev): 1.8040 1.8040 1.8620 1.8620 5.6199 5.6199 6.5928 6.5928 6.6135 6.6135 8.0184 8.0184 9.8568 9.8568 10.5183 10.5183 10.5703 10.5703 k = 0.2143 0.5000-0.0000 ( 2100 PWs) bands (ev): 1.8154 1.8154 1.8758 1.8758 5.5886 5.5886 6.5516 6.5516 6.5600 6.5600 8.1007 8.1007 9.9224 9.9224 10.5810 10.5810 10.6228 10.6228 k = 0.2245 0.5000-0.0000 ( 2100 PWs) bands (ev): 1.7790 1.7790 1.9392 1.9392 5.5554 5.5554 6.4902 6.4902 6.5240 6.5240 8.1890 8.1890 9.9933 9.9933 10.6402 10.6402 10.6815 10.6815 k = 0.2347 0.5000-0.0000 ( 2094 PWs) bands (ev): 1.7406 1.7406 2.0063 2.0063 5.5206 5.5206 6.4258 6.4258 6.4889 6.4889 8.2826 8.2826 10.0694 10.0694 10.6957 10.6957 10.7461 10.7461 k = 0.2449 0.5000-0.0000 ( 2090 PWs) bands (ev): 1.7020 1.7020 2.0753 2.0753 5.4847 5.4847 6.3593 6.3593 6.4539 6.4539 8.3812 8.3812 10.1503 10.1503 10.7494 10.7494 10.8145 10.8145 k = 0.2551 0.5000-0.0000 ( 2094 PWs) bands (ev): 1.6636 1.6636 2.1458 2.1458 5.4480 5.4480 6.2912 6.2912 6.4192 6.4192 8.4842 8.4842 10.2360 10.2360 10.8027 10.8027 10.8851 10.8851 k = 0.2653 0.5000-0.0000 ( 2094 PWs) bands (ev): 1.6256 1.6256 2.2176 2.2176 5.4107 5.4107 6.2217 6.2217 6.3847 6.3847 8.5911 8.5911 10.3262 10.3262 10.8563 10.8563 10.9570 10.9570 k = 0.2755 0.5000-0.0000 ( 2096 PWs) bands (ev): 1.5882 1.5882 2.2905 2.2905 5.3733 5.3733 6.1510 6.1510 6.3508 6.3508 8.7013 8.7013 10.4204 10.4204 10.9101 10.9101 11.0299 11.0299 k = 0.2857 0.5000-0.0000 ( 2104 PWs) bands (ev): 1.5514 1.5514 2.3643 2.3643 5.3360 5.3360 6.0793 6.0793 6.3175 6.3175 8.8144 8.8144 10.5184 10.5184 10.9643 10.9643 11.1033 11.1033 k = 0.2959 0.5000-0.0000 ( 2100 PWs) bands (ev): 1.5155 1.5155 2.4389 2.4389 5.2990 5.2990 6.0070 6.0070 6.2848 6.2848 8.9297 8.9297 10.6199 10.6199 11.0188 11.0188 11.1771 11.1771 k = 0.3061 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.4805 1.4805 2.5141 2.5141 5.2627 5.2627 5.9341 5.9341 6.2531 6.2531 9.0467 9.0467 10.7241 10.7241 11.0735 11.0735 11.2510 11.2510 k = 0.3163 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.4467 1.4467 2.5896 2.5896 5.2271 5.2271 5.8610 5.8610 6.2222 6.2222 9.1649 9.1649 10.8307 10.8307 11.1282 11.1282 11.3247 11.3247 k = 0.3265 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.4140 1.4140 2.6653 2.6653 5.1925 5.1925 5.7877 5.7877 6.1925 6.1925 9.2835 9.2835 10.9388 10.9388 11.1829 11.1829 11.3979 11.3979 k = 0.3367 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.3826 1.3826 2.7410 2.7410 5.1591 5.1591 5.7146 5.7146 6.1638 6.1638 9.4020 9.4020 11.0474 11.0474 11.2379 11.2379 11.4703 11.4703 k = 0.3469 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.3527 1.3527 2.8164 2.8164 5.1270 5.1270 5.6418 5.6418 6.1365 6.1365 9.5197 9.5197 11.1547 11.1547 11.2937 11.2937 11.5414 11.5414 k = 0.3571 0.5000-0.0000 ( 2106 PWs) bands (ev): 1.3242 1.3242 2.8913 2.8913 5.0963 5.0963 5.5696 5.5696 6.1105 6.1105 9.6359 9.6359 11.2569 11.2569 11.3530 11.3530 11.6108 11.6108 k = 0.3673 0.5000-0.0000 ( 2098 PWs) bands (ev): 1.2974 1.2974 2.9655 2.9655 5.0673 5.0673 5.4982 5.4982 6.0859 6.0859 9.7500 9.7500 11.3447 11.3447 11.4237 11.4237 11.6779 11.6779 k = 0.3776 0.5000-0.0000 ( 2098 PWs) bands (ev): 1.2722 1.2722 3.0385 3.0385 5.0400 5.0400 5.4278 5.4278 6.0628 6.0628 9.8612 9.8612 11.4107 11.4107 11.5116 11.5116 11.7422 11.7422 k = 0.3878 0.5000-0.0000 ( 2098 PWs) bands (ev): 1.2487 1.2487 3.1101 3.1101 5.0146 5.0146 5.3589 5.3589 6.0414 6.0414 9.9688 9.9688 11.4636 11.4636 11.6061 11.6061 11.8029 11.8029 k = 0.3980 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.2271 1.2271 3.1799 3.1799 4.9910 4.9910 5.2917 5.2917 6.0215 6.0215 10.0718 10.0718 11.5102 11.5102 11.6983 11.6983 11.8593 11.8593 k = 0.4082 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.2074 1.2074 3.2473 3.2473 4.9695 4.9695 5.2267 5.2267 6.0034 6.0034 10.1696 10.1696 11.5527 11.5527 11.7839 11.7840 11.9108 11.9108 k = 0.4184 0.5000-0.0000 ( 2106 PWs) bands (ev): 1.1895 1.1895 3.3118 3.3118 4.9500 4.9500 5.1645 5.1645 5.9870 5.9870 10.2611 10.2611 11.5914 11.5914 11.8605 11.8605 11.9566 11.9566 k = 0.4286 0.5000-0.0000 ( 2104 PWs) bands (ev): 1.1737 1.1737 3.3728 3.3728 4.9327 4.9327 5.1058 5.1058 5.9725 5.9725 10.3454 10.3454 11.6263 11.6263 11.9262 11.9262 11.9963 11.9964 k = 0.4388 0.5000-0.0000 ( 2104 PWs) bands (ev): 1.1599 1.1599 3.4292 3.4292 4.9176 4.9176 5.0513 5.0513 5.9597 5.9597 10.4216 10.4216 11.6573 11.6573 11.9801 11.9801 12.0297 12.0297 k = 0.4490 0.5000-0.0000 ( 2104 PWs) bands (ev): 1.1481 1.1481 3.4802 3.4802 4.9047 4.9047 5.0020 5.0020 5.9489 5.9489 10.4885 10.4885 11.6840 11.6840 12.0224 12.0224 12.0566 12.0566 k = 0.4592 0.5000-0.0000 ( 2096 PWs) bands (ev): 1.1384 1.1384 3.5246 3.5246 4.8941 4.8941 4.9590 4.9590 5.9400 5.9400 10.5452 10.5452 11.7063 11.7063 12.0538 12.0538 12.0776 12.0776 k = 0.4694 0.5000-0.0000 ( 2100 PWs) bands (ev): 1.1309 1.1309 3.5611 3.5611 4.8859 4.8859 4.9237 4.9237 5.9331 5.9331 10.5906 10.5906 11.7239 11.7239 12.0755 12.0755 12.0933 12.0933 k = 0.4796 0.5000-0.0000 ( 2108 PWs) bands (ev): 1.1255 1.1255 3.5884 3.5884 4.8799 4.8799 4.8973 4.8973 5.9281 5.9281 10.6238 10.6238 11.7366 11.7366 12.0892 12.0892 12.1045 12.1045 k = 0.4898 0.5000-0.0000 ( 2108 PWs) bands (ev): 1.1222 1.1222 3.6053 3.6053 4.8763 4.8763 4.8809 4.8809 5.9251 5.9251 10.6441 10.6441 11.7443 11.7443 12.0965 12.0965 12.1112 12.1112 k = 0.5000 0.5000-0.0000 ( 2116 PWs) bands (ev): 1.1211 1.1211 3.6110 3.6110 4.8744 4.8744 4.8760 4.8760 5.9241 5.9241 10.6509 10.6509 11.7469 11.7469 12.0988 12.0988 12.1134 12.1134 k = 0.5000 0.5000-0.0000 ( 2116 PWs) bands (ev): 1.1211 1.1211 3.6110 3.6110 4.8744 4.8744 4.8760 4.8760 5.9241 5.9241 10.6509 10.6509 11.7469 11.7469 12.0988 12.0988 12.1134 12.1134 k = 0.4928 0.4928-0.0000 ( 2108 PWs) bands (ev): 1.1222 1.1222 3.6052 3.6052 4.8768 4.8768 4.8805 4.8805 5.9252 5.9252 10.6440 10.6440 11.7442 11.7442 12.0964 12.0964 12.1113 12.1113 k = 0.4855 0.4855-0.0000 ( 2106 PWs) bands (ev): 1.1255 1.1255 3.5881 3.5881 4.8822 4.8822 4.8952 4.8952 5.9282 5.9282 10.6237 10.6237 11.7363 11.7363 12.0877 12.0877 12.1063 12.1063 k = 0.4783 0.4783-0.0000 ( 2100 PWs) bands (ev): 1.1310 1.1310 3.5604 3.5604 4.8911 4.8911 4.9192 4.9192 5.9332 5.9332 10.5904 10.5904 11.7229 11.7229 12.0708 12.0708 12.1003 12.1003 k = 0.4710 0.4710-0.0000 ( 2106 PWs) bands (ev): 1.1386 1.1386 3.5231 3.5231 4.9034 4.9034 4.9514 4.9514 5.9402 5.9402 10.5452 10.5452 11.7034 11.7034 12.0453 12.0453 12.0934 12.0934 k = 0.4638 0.4638-0.0000 ( 2102 PWs) bands (ev): 1.1484 1.1484 3.4773 3.4773 4.9192 4.9192 4.9906 4.9906 5.9493 5.9493 10.4892 10.4892 11.6775 11.6775 12.0116 12.0116 12.0849 12.0849 k = 0.4565 0.4565-0.0000 ( 2106 PWs) bands (ev): 1.1604 1.1604 3.4241 3.4241 4.9384 4.9384 5.0356 5.0356 5.9603 5.9603 10.4238 10.4238 11.6446 11.6446 11.9695 11.9695 12.0746 12.0746 k = 0.4493 0.4493-0.0000 ( 2106 PWs) bands (ev): 1.1746 1.1746 3.3647 3.3647 4.9610 4.9610 5.0855 5.0855 5.9734 5.9734 10.3501 10.3501 11.6046 11.6046 11.9190 11.9190 12.0623 12.0623 k = 0.4420 0.4420-0.0000 ( 2112 PWs) bands (ev): 1.1909 1.1909 3.2999 3.2999 4.9869 4.9869 5.1394 5.1394 5.9884 5.9884 10.2696 10.2696 11.5573 11.5573 11.8597 11.8597 12.0479 12.0479 k = 0.4348 0.4348-0.0000 ( 2112 PWs) bands (ev): 1.2094 1.2094 3.2305 3.2305 5.0159 5.0159 5.1966 5.1966 6.0055 6.0055 10.1834 10.1834 11.5030 11.5030 11.7915 11.7915 12.0311 12.0311 k = 0.4275 0.4275-0.0000 ( 2108 PWs) bands (ev): 1.2300 1.2300 3.1571 3.1571 5.0481 5.0481 5.2563 5.2563 6.0245 6.0245 10.0926 10.0926 11.4421 11.4421 11.7144 11.7144 12.0119 12.0119 k = 0.4203 0.4203-0.0000 ( 2112 PWs) bands (ev): 1.2527 1.2527 3.0802 3.0802 5.0832 5.0832 5.3180 5.3180 6.0455 6.0455 9.9983 9.9983 11.3755 11.3755 11.6286 11.6286 11.9896 11.9896 k = 0.4130 0.4130-0.0000 ( 2108 PWs) bands (ev): 1.2775 1.2775 3.0003 3.0003 5.1213 5.1213 5.3814 5.3814 6.0684 6.0684 9.9016 9.9016 11.3037 11.3037 11.5347 11.5347 11.9613 11.9615 k = 0.4058 0.4058-0.0000 ( 2108 PWs) bands (ev): 1.3044 1.3044 2.9177 2.9177 5.1620 5.1620 5.4459 5.4459 6.0933 6.0933 9.8032 9.8032 11.2277 11.2277 11.4335 11.4335 11.9087 11.9087 k = 0.3986 0.3986-0.0000 ( 2104 PWs) bands (ev): 1.3334 1.3334 2.8328 2.8328 5.2053 5.2053 5.5112 5.5112 6.1202 6.1202 9.7040 9.7040 11.1482 11.1482 11.3262 11.3262 11.8191 11.8191 k = 0.3913 0.3913-0.0000 ( 2108 PWs) bands (ev): 1.3644 1.3644 2.7458 2.7458 5.2510 5.2510 5.5769 5.5769 6.1490 6.1490 9.6049 9.6049 11.0657 11.0657 11.2141 11.2141 11.7205 11.7205 k = 0.3841 0.3841-0.0000 ( 2108 PWs) bands (ev): 1.3975 1.3975 2.6569 2.6569 5.2988 5.2988 5.6426 5.6426 6.1797 6.1797 9.5066 9.5066 10.9807 10.9807 11.0989 11.0989 11.6199 11.6199 k = 0.3768 0.3768-0.0000 ( 2110 PWs) bands (ev): 1.4326 1.4326 2.5664 2.5664 5.3485 5.3485 5.7079 5.7079 6.2123 6.2123 9.4100 9.4100 10.8929 10.8929 10.9825 10.9825 11.5183 11.5183 k = 0.3696 0.3696-0.0000 ( 2102 PWs) bands (ev): 1.4697 1.4697 2.4745 2.4745 5.3997 5.3997 5.7723 5.7723 6.2468 6.2468 9.3157 9.3157 10.8010 10.8010 10.8678 10.8678 11.4161 11.4161 k = 0.3623 0.3623-0.0000 ( 2102 PWs) bands (ev): 1.5088 1.5088 2.3813 2.3813 5.4523 5.4523 5.8353 5.8353 6.2832 6.2832 9.2246 9.2246 10.7013 10.7013 10.7599 10.7599 11.3135 11.3135 k = 0.3551 0.3551-0.0000 ( 2100 PWs) bands (ev): 1.5498 1.5498 2.2871 2.2871 5.5058 5.5058 5.8964 5.8964 6.3214 6.3214 9.1375 9.1375 10.5918 10.5918 10.6621 10.6621 11.2107 11.2107 k = 0.3478 0.3478-0.0000 ( 2106 PWs) bands (ev): 1.5927 1.5927 2.1920 2.1920 5.5599 5.5599 5.9549 5.9549 6.3614 6.3614 9.0553 9.0553 10.4770 10.4770 10.5709 10.5709 11.1081 11.1081 k = 0.3406 0.3406-0.0000 ( 2106 PWs) bands (ev): 1.6374 1.6374 2.0962 2.0962 5.6140 5.6140 6.0102 6.0102 6.4032 6.4032 8.9788 8.9788 10.3614 10.3614 10.4831 10.4831 11.0059 11.0059 k = 0.3333 0.3333-0.0000 ( 2102 PWs) bands (ev): 1.6838 1.6838 1.9999 1.9999 5.6677 5.6677 6.0614 6.0614 6.4467 6.4467 8.9090 8.9090 10.2471 10.2471 10.3972 10.3972 10.9046 10.9046 k = 0.3261 0.3261-0.0000 ( 2106 PWs) bands (ev): 1.7316 1.7316 1.9037 1.9037 5.7204 5.7204 6.1077 6.1077 6.4919 6.4919 8.8469 8.8469 10.1355 10.1355 10.3128 10.3128 10.8046 10.8046 k = 0.3188 0.3188-0.0000 ( 2112 PWs) bands (ev): 1.7746 1.7746 1.8138 1.8138 5.7715 5.7715 6.1482 6.1482 6.5388 6.5388 8.7934 8.7934 10.0273 10.0273 10.2299 10.2299 10.7065 10.7065 k = 0.3116 0.3116-0.0000 ( 2106 PWs) bands (ev): 1.7054 1.7054 1.8376 1.8376 5.8203 5.8203 6.1823 6.1823 6.5873 6.5873 8.7495 8.7495 9.9233 9.9233 10.1486 10.1486 10.6109 10.6109 k = 0.3043 0.3043-0.0000 ( 2106 PWs) bands (ev): 1.6092 1.6092 1.8902 1.8902 5.8661 5.8661 6.2089 6.2089 6.6373 6.6373 8.7159 8.7159 9.8241 9.8241 10.0688 10.0688 10.5183 10.5183 k = 0.2971 0.2971-0.0000 ( 2106 PWs) bands (ev): 1.5123 1.5123 1.9452 1.9452 5.9082 5.9082 6.2276 6.2276 6.6888 6.6888 8.6933 8.6933 9.7299 9.7299 9.9906 9.9906 10.4295 10.4295 k = 0.2899 0.2899-0.0000 ( 2112 PWs) bands (ev): 1.4155 1.4155 2.0021 2.0021 5.9457 5.9457 6.2379 6.2379 6.7418 6.7418 8.6822 8.6822 9.6412 9.6412 9.9141 9.9141 10.3454 10.3454 k = 0.2826 0.2826-0.0000 ( 2112 PWs) bands (ev): 1.3192 1.3192 2.0605 2.0605 5.9778 5.9778 6.2397 6.2397 6.7961 6.7961 8.6826 8.6826 9.5579 9.5579 9.8395 9.8395 10.2670 10.2670 k = 0.2754 0.2754-0.0000 ( 2112 PWs) bands (ev): 1.2233 1.2233 2.1204 2.1204 6.0039 6.0039 6.2329 6.2329 6.8517 6.8517 8.6944 8.6944 9.4800 9.4800 9.7667 9.7667 10.1955 10.1955 k = 0.2681 0.2681-0.0000 ( 2108 PWs) bands (ev): 1.1282 1.1282 2.1818 2.1818 6.0232 6.0232 6.2181 6.2181 6.9086 6.9086 8.7171 8.7171 9.4070 9.4070 9.6957 9.6957 10.1323 10.1323 k = 0.2609 0.2609-0.0000 ( 2108 PWs) bands (ev): 1.0339 1.0339 2.2446 2.2446 6.0351 6.0351 6.1959 6.1959 6.9665 6.9665 8.7498 8.7498 9.3382 9.3382 9.6268 9.6268 10.0788 10.0788 k = 0.2536 0.2536-0.0000 ( 2112 PWs) bands (ev): 0.9405 0.9405 2.3086 2.3086 6.0392 6.0392 6.1672 6.1672 7.0255 7.0255 8.7915 8.7915 9.2730 9.2730 9.5598 9.5598 10.0365 10.0365 k = 0.2464 0.2464-0.0000 ( 2104 PWs) bands (ev): 0.8483 0.8483 2.3739 2.3739 6.0352 6.0352 6.1328 6.1328 7.0854 7.0854 8.8407 8.8407 9.2106 9.2106 9.4948 9.4948 10.0068 10.0068 k = 0.2391 0.2391-0.0000 ( 2100 PWs) bands (ev): 0.7572 0.7572 2.4403 2.4403 6.0227 6.0227 6.0942 6.0942 7.1460 7.1460 8.8951 8.8951 9.1513 9.1513 9.4319 9.4319 9.9908 9.9908 k = 0.2319 0.2319-0.0000 ( 2088 PWs) bands (ev): 0.6676 0.6676 2.5078 2.5078 6.0014 6.0014 6.0527 6.0527 7.2074 7.2074 8.9483 8.9483 9.0992 9.0992 9.3714 9.3714 9.9890 9.9890 k = 0.2246 0.2246-0.0000 ( 2086 PWs) bands (ev): 0.5794 0.5794 2.5762 2.5762 5.9705 5.9705 6.0104 6.0104 7.2693 7.2693 8.9711 8.9711 9.0815 9.0815 9.3139 9.3139 10.0016 10.0016 k = 0.2174 0.2174-0.0000 ( 2094 PWs) bands (ev): 0.4928 0.4928 2.6455 2.6455 5.9303 5.9303 5.9683 5.9683 7.3315 7.3315 8.9341 8.9341 9.1232 9.1232 9.2626 9.2626 10.0281 10.0282 k = 0.2101 0.2101-0.0000 ( 2094 PWs) bands (ev): 0.4079 0.4079 2.7155 2.7155 5.8833 5.8833 5.9252 5.9252 7.3939 7.3939 8.8777 8.8777 9.1580 9.1580 9.2424 9.2424 10.0678 10.0678 k = 0.2029 0.2029-0.0000 ( 2090 PWs) bands (ev): 0.3248 0.3248 2.7862 2.7862 5.8327 5.8327 5.8795 5.8795 7.4564 7.4564 8.8174 8.8174 9.1280 9.1280 9.2952 9.2952 10.1195 10.1195 k = 0.1957 0.1957-0.0000 ( 2090 PWs) bands (ev): 0.2436 0.2436 2.8574 2.8574 5.7802 5.7802 5.8305 5.8305 7.5186 7.5187 8.7560 8.7560 9.0811 9.0811 9.3695 9.3695 10.1821 10.1821 k = 0.1884 0.1884-0.0000 ( 2086 PWs) bands (ev): 0.1645 0.1645 2.9289 2.9289 5.7270 5.7270 5.7786 5.7786 7.5805 7.5805 8.6946 8.6946 9.0330 9.0330 9.4478 9.4478 10.2544 10.2544 k = 0.1812 0.1812-0.0000 ( 2078 PWs) bands (ev): 0.0875 0.0875 3.0007 3.0007 5.6736 5.6736 5.7242 5.7242 7.6418 7.6418 8.6339 8.6339 8.9861 8.9861 9.5267 9.5267 10.3350 10.3350 k = 0.1739 0.1739-0.0000 ( 2078 PWs) bands (ev): 0.0128 0.0128 3.0726 3.0726 5.6205 5.6205 5.6679 5.6679 7.7022 7.7022 8.5743 8.5743 8.9408 8.9408 9.6046 9.6046 10.4229 10.4229 k = 0.1667 0.1667-0.0000 ( 2084 PWs) bands (ev): -0.0597 -0.0597 3.1444 3.1444 5.5680 5.5680 5.6105 5.6105 7.7614 7.7614 8.5160 8.5160 8.8973 8.8973 9.6803 9.6803 10.5168 10.5168 k = 0.1594 0.1594-0.0000 ( 2084 PWs) bands (ev): -0.1297 -0.1297 3.2160 3.2160 5.5163 5.5163 5.5525 5.5525 7.8193 7.8193 8.4593 8.4593 8.8556 8.8556 9.7524 9.7524 10.6157 10.6157 k = 0.1522 0.1522-0.0000 ( 2082 PWs) bands (ev): -0.1972 -0.1972 3.2871 3.2871 5.4656 5.4656 5.4948 5.4948 7.8754 7.8754 8.4044 8.4044 8.8159 8.8159 9.8197 9.8197 10.6616 10.6616 k = 0.1449 0.1449-0.0000 ( 2088 PWs) bands (ev): -0.2621 -0.2621 3.3576 3.3576 5.4154 5.4154 5.4382 5.4382 7.9296 7.9296 8.3516 8.3516 8.7782 8.7782 9.8807 9.8808 10.6519 10.6519 k = 0.1377 0.1377-0.0000 ( 2094 PWs) bands (ev): -0.3244 -0.3244 3.4273 3.4273 5.3650 5.3650 5.3842 5.3842 7.9815 7.9815 8.3009 8.3009 8.7423 8.7423 9.9343 9.9343 10.6490 10.6490 k = 0.1304 0.1304-0.0000 ( 2090 PWs) bands (ev): -0.3840 -0.3840 3.4960 3.4960 5.3131 5.3131 5.3347 5.3347 8.0307 8.0307 8.2527 8.2527 8.7085 8.7085 9.9792 9.9792 10.6537 10.6537 k = 0.1232 0.1232-0.0000 ( 2089 PWs) bands (ev): -0.4407 -0.4407 3.5633 3.5633 5.2604 5.2604 5.2894 5.2894 8.0764 8.0764 8.2074 8.2074 8.6766 8.6766 10.0147 10.0147 10.6663 10.6663 k = 0.1159 0.1159-0.0000 ( 2089 PWs) bands (ev): -0.4945 -0.4945 3.6291 3.6291 5.2085 5.2085 5.2472 5.2472 8.1151 8.1151 8.1687 8.1687 8.6466 8.6466 10.0409 10.0409 10.6866 10.6866 k = 0.1087 0.1087-0.0000 ( 2089 PWs) bands (ev): -0.5454 -0.5454 3.6930 3.6930 5.1581 5.1581 5.2076 5.2076 8.1116 8.1116 8.1713 8.1713 8.6186 8.6186 10.0584 10.0584 10.7136 10.7136 k = 0.1014 0.1014-0.0000 ( 2091 PWs) bands (ev): -0.5933 -0.5933 3.7549 3.7549 5.1099 5.1099 5.1705 5.1705 8.0766 8.0766 8.2047 8.2047 8.5925 8.5925 10.0686 10.0686 10.7457 10.7457 k = 0.0942 0.0942-0.0000 ( 2091 PWs) bands (ev): -0.6381 -0.6381 3.8144 3.8144 5.0641 5.0641 5.1357 5.1357 8.0410 8.0410 8.2376 8.2376 8.5683 8.5683 10.0731 10.0731 10.7813 10.7813 k = 0.0870 0.0870-0.0000 ( 2091 PWs) bands (ev): -0.6798 -0.6798 3.8712 3.8712 5.0210 5.0210 5.1034 5.1034 8.0074 8.0074 8.2676 8.2676 8.5461 8.5461 10.0733 10.0733 10.8185 10.8185 k = 0.0797 0.0797-0.0000 ( 2095 PWs) bands (ev): -0.7184 -0.7184 3.9251 3.9251 4.9807 4.9807 5.0735 5.0735 7.9763 7.9763 8.2942 8.2942 8.5259 8.5259 10.0706 10.0706 10.8561 10.8561 k = 0.0725 0.0725-0.0000 ( 2091 PWs) bands (ev): -0.7538 -0.7538 3.9756 3.9756 4.9435 4.9435 5.0461 5.0461 7.9477 7.9477 8.3174 8.3174 8.5077 8.5077 10.0660 10.0660 10.8928 10.8928 k = 0.0652 0.0652-0.0000 ( 2091 PWs) bands (ev): -0.7859 -0.7859 4.0226 4.0226 4.9095 4.9095 5.0212 5.0212 7.9217 7.9217 8.3371 8.3371 8.4916 8.4916 10.0603 10.0603 10.9277 10.9277 k = 0.0580 0.0580-0.0000 ( 2095 PWs) bands (ev): -0.8147 -0.8147 4.0656 4.0656 4.8787 4.8787 4.9988 4.9988 7.8983 7.8983 8.3533 8.3533 8.4776 8.4776 10.0541 10.0541 10.9602 10.9602 k = 0.0507 0.0507-0.0000 ( 2095 PWs) bands (ev): -0.8402 -0.8402 4.1044 4.1044 4.8514 4.8514 4.9790 4.9790 7.8777 7.8777 8.3663 8.3663 8.4659 8.4659 10.0478 10.0478 10.9897 10.9897 k = 0.0435 0.0435-0.0000 ( 2099 PWs) bands (ev): -0.8624 -0.8624 4.1388 4.1388 4.8275 4.8275 4.9618 4.9618 7.8598 7.8598 8.3759 8.3759 8.4566 8.4566 10.0419 10.0419 11.0158 11.0158 k = 0.0362 0.0362-0.0000 ( 2107 PWs) bands (ev): -0.8812 -0.8812 4.1683 4.1683 4.8072 4.8072 4.9472 4.9472 7.8446 7.8446 8.3825 8.3825 8.4498 8.4498 10.0365 10.0365 11.0383 11.0383 k = 0.0290 0.0290-0.0000 ( 2107 PWs) bands (ev): -0.8966 -0.8966 4.1929 4.1929 4.7905 4.7905 4.9352 4.9352 7.8321 7.8321 8.3863 8.3863 8.4454 8.4454 10.0319 10.0319 11.0570 11.0570 k = 0.0217 0.0217-0.0000 ( 2103 PWs) bands (ev): -0.9086 -0.9086 4.2122 4.2122 4.7774 4.7774 4.9259 4.9259 7.8224 7.8224 8.3880 8.3880 8.4430 8.4430 10.0282 10.0282 11.0717 11.0717 k = 0.0145 0.0145-0.0000 ( 2099 PWs) bands (ev): -0.9172 -0.9172 4.2261 4.2261 4.7681 4.7681 4.9192 4.9192 7.8155 7.8155 8.3884 8.3884 8.4418 8.4418 10.0255 10.0255 11.0822 11.0822 k = 0.0072 0.0072-0.0000 ( 2095 PWs) bands (ev): -0.9224 -0.9224 4.2345 4.2345 4.7625 4.7625 4.9152 4.9152 7.8114 7.8114 8.3884 8.3884 8.4415 8.4415 10.0238 10.0238 11.0886 11.0886 k = 0.0000 0.0000 0.0000 ( 2101 PWs) bands (ev): -0.9241 -0.9241 4.2374 4.2374 4.7606 4.7606 4.9139 4.9139 7.8100 7.8100 8.3883 8.3883 8.4414 8.4414 10.0232 10.0232 11.0907 11.0907 k = 0.0000 0.0000 0.0000 ( 2101 PWs) bands (ev): -0.9241 -0.9241 4.2374 4.2374 4.7606 4.7606 4.9139 4.9139 7.8100 7.8100 8.3883 8.3883 8.4414 8.4414 10.0232 10.0232 11.0907 11.0907 k = 0.0000 0.0000 0.0102 ( 2093 PWs) bands (ev): -0.9222 -0.9222 4.2180 4.2180 4.7779 4.7779 4.9153 4.9153 7.8094 7.8094 8.3897 8.3897 8.4428 8.4428 10.0201 10.0201 11.0913 11.0913 k = 0.0000 0.0000 0.0205 ( 2097 PWs) bands (ev): -0.9166 -0.9166 4.1660 4.1660 4.8237 4.8237 4.9195 4.9195 7.8076 7.8076 8.3938 8.3938 8.4470 8.4470 10.0107 10.0107 11.0933 11.0933 k = 0.0000 0.0000 0.0307 ( 2113 PWs) bands (ev): -0.9073 -0.9073 4.0926 4.0926 4.8870 4.8870 4.9264 4.9264 7.8044 7.8044 8.4007 8.4007 8.4540 8.4540 9.9950 9.9950 11.0966 11.0966 k = 0.0000 0.0000 0.0410 ( 2113 PWs) bands (ev): -0.8942 -0.8942 4.0060 4.0060 4.9361 4.9361 4.9595 4.9595 7.7998 7.7998 8.4103 8.4103 8.4638 8.4638 9.9732 9.9732 11.1012 11.1012 k = 0.0000 0.0000 0.0512 ( 2109 PWs) bands (ev): -0.8775 -0.8775 3.9112 3.9112 4.9485 4.9485 5.0365 5.0365 7.7936 7.7936 8.4227 8.4227 8.4765 8.4765 9.9453 9.9453 11.1071 11.1071 k = 0.0000 0.0000 0.0614 ( 2109 PWs) bands (ev): -0.8570 -0.8570 3.8106 3.8106 4.9637 4.9637 5.1157 5.1157 7.7856 7.7856 8.4378 8.4378 8.4919 8.4919 9.9115 9.9115 11.1142 11.1142 k = 0.0000 0.0000 0.0717 ( 2109 PWs) bands (ev): -0.8329 -0.8329 3.7059 3.7059 4.9816 4.9816 5.1957 5.1957 7.7757 7.7757 8.4557 8.4557 8.5101 8.5101 9.8720 9.8720 11.1227 11.1227 k = 0.0000 0.0000 0.0819 ( 2109 PWs) bands (ev): -0.8051 -0.8051 3.5979 3.5979 5.0022 5.0022 5.2758 5.2758 7.7635 7.7635 8.4762 8.4762 8.5311 8.5311 9.8269 9.8269 11.1324 11.1324 k = 0.0000 0.0000 0.0922 ( 2109 PWs) bands (ev): -0.7736 -0.7736 3.4874 3.4874 5.0255 5.0255 5.3556 5.3556 7.7489 7.7489 8.4994 8.4994 8.5548 8.5548 9.7765 9.7765 11.1433 11.1433 k = 0.0000 0.0000 0.1024 ( 2109 PWs) bands (ev): -0.7386 -0.7386 3.3748 3.3748 5.0514 5.0514 5.4347 5.4347 7.7318 7.7318 8.5253 8.5253 8.5813 8.5813 9.7210 9.7210 11.1555 11.1555 k = 0.0000 0.0000 0.1126 ( 2109 PWs) bands (ev): -0.7000 -0.7000 3.2605 3.2605 5.0799 5.0799 5.5132 5.5132 7.7122 7.7122 8.5538 8.5538 8.6105 8.6105 9.6607 9.6607 11.1689 11.1689 k = 0.0000 0.0000 0.1229 ( 2109 PWs) bands (ev): -0.6578 -0.6578 3.1447 3.1447 5.1110 5.1110 5.5907 5.5907 7.6900 7.6900 8.5849 8.5849 8.6424 8.6424 9.5959 9.5959 11.1834 11.1834 k = 0.0000 0.0000 0.1331 ( 2097 PWs) bands (ev): -0.6121 -0.6121 3.0278 3.0278 5.1446 5.1446 5.6673 5.6673 7.6652 7.6652 8.6184 8.6184 8.6770 8.6770 9.5269 9.5269 11.1991 11.1991 k = 0.0000 0.0000 0.1434 ( 2097 PWs) bands (ev): -0.5629 -0.5629 2.9100 2.9100 5.1806 5.1806 5.7427 5.7427 7.6382 7.6382 8.6545 8.6545 8.7141 8.7141 9.4541 9.4541 11.2160 11.2160 k = 0.0000 0.0000 0.1536 ( 2097 PWs) bands (ev): -0.5104 -0.5104 2.7915 2.7915 5.2190 5.2190 5.8166 5.8166 7.6093 7.6093 8.6928 8.6928 8.7539 8.7539 9.3778 9.3778 11.2339 11.2339 k = 0.0000 0.0000 0.1638 ( 2085 PWs) bands (ev): -0.4544 -0.4544 2.6726 2.6726 5.2597 5.2597 5.8889 5.8889 7.5790 7.5790 8.7332 8.7332 8.7963 8.7963 9.2987 9.2987 11.2527 11.2527 k = 0.0000 0.0000 0.1741 ( 2085 PWs) bands (ev): -0.3951 -0.3951 2.5535 2.5535 5.3027 5.3027 5.9589 5.9589 7.5478 7.5478 8.7752 8.7752 8.8411 8.8411 9.2173 9.2173 11.2718 11.2718 k = 0.0000 0.0000 0.1843 ( 2085 PWs) bands (ev): -0.3325 -0.3325 2.4343 2.4343 5.3479 5.3479 6.0261 6.0261 7.5169 7.5169 8.8177 8.8177 8.8883 8.8883 9.1353 9.1353 11.2043 11.2043 k = 0.0000 0.0000 0.1946 ( 2081 PWs) bands (ev): -0.2666 -0.2666 2.3152 2.3152 5.3951 5.3951 6.0896 6.0896 7.4872 7.4872 8.8564 8.8564 8.9378 8.9378 9.0568 9.0568 11.1051 11.1051 k = 0.0000 0.0000 0.2048 ( 2077 PWs) bands (ev): -0.1977 -0.1977 2.1964 2.1964 5.4442 5.4442 6.1483 6.1483 7.4602 7.4602 8.8712 8.8712 8.9895 8.9895 9.0026 9.0026 11.0064 11.0064 k = 0.0000 0.0000 0.2150 ( 2077 PWs) bands (ev): -0.1256 -0.1256 2.0781 2.0781 5.4952 5.4952 6.2009 6.2009 7.4376 7.4376 8.8230 8.8230 9.0118 9.0118 9.0433 9.0433 10.9087 10.9087 k = 0.0000 0.0000 0.2253 ( 2077 PWs) bands (ev): -0.0504 -0.0504 1.9605 1.9605 5.5478 5.5478 6.2456 6.2456 7.4215 7.4215 8.7414 8.7414 9.0551 9.0551 9.0989 9.0989 10.8125 10.8125 k = 0.0000 0.0000 0.2355 ( 2069 PWs) bands (ev): 0.0277 0.0277 1.8437 1.8437 5.6019 5.6019 6.2808 6.2808 7.4138 7.4138 8.6515 8.6515 9.1074 9.1074 9.1561 9.1561 10.7182 10.7182 k = 0.0000 0.0000 0.2458 ( 2069 PWs) bands (ev): 0.1087 0.1087 1.7278 1.7278 5.6574 5.6574 6.3048 6.3048 7.4165 7.4165 8.5586 8.5586 9.1635 9.1635 9.2145 9.2145 10.6263 10.6263 k = 0.0000 0.0000 0.2560 ( 2077 PWs) bands (ev): 0.1926 0.1926 1.6130 1.6130 5.7139 5.7139 6.3165 6.3165 7.4310 7.4310 8.4646 8.4646 9.2216 9.2216 9.2736 9.2736 10.5376 10.5376 k = 0.0000 0.0000 0.2662 ( 2081 PWs) bands (ev): 0.2792 0.2792 1.4995 1.4995 5.7712 5.7712 6.3157 6.3157 7.4580 7.4580 8.3702 8.3702 9.2808 9.2808 9.3326 9.3326 10.4528 10.4528 k = 0.0000 0.0000 0.2765 ( 2077 PWs) bands (ev): 0.3685 0.3685 1.3874 1.3874 5.8291 5.8291 6.3028 6.3028 7.4971 7.4971 8.2761 8.2761 9.3399 9.3399 9.3902 9.3902 10.3735 10.3736 k = 0.0000 0.0000 0.2867 ( 2081 PWs) bands (ev): 0.4603 0.4603 1.2767 1.2767 5.8871 5.8871 6.2792 6.2792 7.5473 7.5473 8.1827 8.1827 9.3976 9.3976 9.4447 9.4447 10.3013 10.3013 k = 0.0000 0.0000 0.2970 ( 2073 PWs) bands (ev): 0.5547 0.5547 1.1677 1.1677 5.9449 5.9449 6.2465 6.2465 7.6071 7.6071 8.0908 8.0908 9.4517 9.4517 9.4931 9.4931 10.2395 10.2395 k = 0.0000 0.0000 0.3072 ( 2073 PWs) bands (ev): 0.6515 0.6515 1.0605 1.0605 6.0018 6.0018 6.2064 6.2064 7.6749 7.6749 8.0007 8.0007 9.4992 9.4992 9.5310 9.5310 10.1923 10.1923 k = 0.0000 0.0000 0.3174 ( 2070 PWs) bands (ev): 0.7505 0.7505 0.9551 0.9551 6.0573 6.0573 6.1607 6.1607 7.7494 7.7494 7.9133 7.9133 9.5353 9.5353 9.5530 9.5530 10.1652 10.1652 k = 0.0000 0.0000 0.3277 ( 2070 PWs) bands (ev): 0.8518 0.8518 0.8518 0.8518 6.1106 6.1106 6.1106 6.1106 7.8292 7.8292 7.8292 7.8292 9.5545 9.5545 9.5545 9.5545 10.1628 10.1628 k = 0.0000 0.0000 0.3277 ( 2070 PWs) bands (ev): 0.8518 0.8518 0.8518 0.8518 6.1106 6.1106 6.1106 6.1106 7.8292 7.8292 7.8292 7.8292 9.5545 9.5545 9.5545 9.5545 10.1628 10.1628 k = 0.0000 0.0102 0.3277 ( 2070 PWs) bands (ev): 0.8512 0.8512 0.8541 0.8541 6.1106 6.1106 6.1122 6.1122 7.8269 7.8269 7.8292 7.8292 9.5527 9.5527 9.5589 9.5589 10.1615 10.1623 k = 0.0000 0.0204 0.3277 ( 2074 PWs) bands (ev): 0.8504 0.8504 0.8602 0.8602 6.1109 6.1109 6.1169 6.1169 7.8210 7.8210 7.8284 7.8284 9.5489 9.5489 9.5703 9.5703 10.1567 10.1567 k = 0.0000 0.0306 0.3277 ( 2078 PWs) bands (ev): 0.8490 0.8490 0.8703 0.8703 6.1113 6.1113 6.1246 6.1246 7.8114 7.8114 7.8270 7.8270 9.5425 9.5425 9.5891 9.5891 10.1492 10.1492 k = 0.0000 0.0408 0.3277 ( 2080 PWs) bands (ev): 0.8471 0.8471 0.8845 0.8845 6.1119 6.1119 6.1354 6.1354 7.7986 7.7986 7.8249 7.8249 9.5336 9.5336 9.6148 9.6148 10.1388 10.1388 k = 0.0000 0.0510 0.3277 ( 2076 PWs) bands (ev): 0.8446 0.8446 0.9026 0.9026 6.1126 6.1126 6.1493 6.1493 7.7829 7.7829 7.8223 7.8223 9.5222 9.5222 9.6470 9.6470 10.1255 10.1255 k = 0.0000 0.0612 0.3277 ( 2076 PWs) bands (ev): 0.8415 0.8415 0.9247 0.9247 6.1132 6.1132 6.1662 6.1662 7.7650 7.7650 7.8192 7.8192 9.5084 9.5084 9.6851 9.6851 10.1094 10.1094 k = 0.0000 0.0714 0.3277 ( 2074 PWs) bands (ev): 0.8378 0.8378 0.9506 0.9506 6.1138 6.1138 6.1862 6.1862 7.7454 7.7454 7.8154 7.8154 9.4921 9.4921 9.7285 9.7285 10.0906 10.0906 k = 0.0000 0.0816 0.3277 ( 2074 PWs) bands (ev): 0.8334 0.8334 0.9804 0.9804 6.1141 6.1141 6.2091 6.2091 7.7247 7.7247 7.8111 7.8111 9.4735 9.4735 9.7765 9.7765 10.0694 10.0694 k = 0.0000 0.0918 0.3277 ( 2074 PWs) bands (ev): 0.8284 0.8284 1.0140 1.0140 6.1141 6.1141 6.2349 6.2349 7.7035 7.7035 7.8063 7.8063 9.4525 9.4525 9.8282 9.8282 10.0462 10.0462 k = 0.0000 0.1020 0.3277 ( 2070 PWs) bands (ev): 0.8227 0.8227 1.0512 1.0512 6.1136 6.1136 6.2635 6.2635 7.6823 7.6823 7.8010 7.8010 9.4294 9.4294 9.8820 9.8820 10.0222 10.0222 k = 0.0000 0.1122 0.3277 ( 2072 PWs) bands (ev): 0.8162 0.8162 1.0920 1.0920 6.1125 6.1125 6.2950 6.2950 7.6615 7.6615 7.7954 7.7954 9.4041 9.4041 9.9311 9.9311 10.0040 10.0040 k = 0.0000 0.1224 0.3277 ( 2074 PWs) bands (ev): 0.8090 0.8090 1.1364 1.1364 6.1105 6.1105 6.3291 6.3291 7.6416 7.6416 7.7894 7.7894 9.3768 9.3768 9.9399 9.9399 10.0267 10.0267 k = 0.0000 0.1327 0.3277 ( 2066 PWs) bands (ev): 0.8010 0.8010 1.1841 1.1841 6.1075 6.1075 6.3659 6.3659 7.6230 7.6230 7.7834 7.7834 9.3475 9.3475 9.9141 9.9141 10.0845 10.0845 k = 0.0000 0.1429 0.3277 ( 2066 PWs) bands (ev): 0.7923 0.7923 1.2351 1.2351 6.1033 6.1033 6.4051 6.4051 7.6060 7.6060 7.7773 7.7773 9.3165 9.3165 9.8811 9.8811 10.1499 10.1499 k = 0.0000 0.1531 0.3277 ( 2066 PWs) bands (ev): 0.7828 0.7828 1.2893 1.2893 6.0976 6.0976 6.4466 6.4466 7.5909 7.5909 7.7713 7.7713 9.2838 9.2838 9.8452 9.8452 10.2185 10.2185 k = 0.0000 0.1633 0.3277 ( 2060 PWs) bands (ev): 0.7725 0.7725 1.3465 1.3465 6.0903 6.0903 6.4903 6.4903 7.5779 7.5779 7.7657 7.7657 9.2496 9.2496 9.8073 9.8073 10.2891 10.2891 k = 0.0000 0.1735 0.3277 ( 2060 PWs) bands (ev): 0.7614 0.7614 1.4066 1.4066 6.0812 6.0812 6.5361 6.5361 7.5674 7.5674 7.7607 7.7607 9.2141 9.2141 9.7679 9.7679 10.3614 10.3615 k = 0.0000 0.1837 0.3277 ( 2062 PWs) bands (ev): 0.7496 0.7496 1.4695 1.4695 6.0700 6.0700 6.5835 6.5835 7.5593 7.5593 7.7564 7.7564 9.1773 9.1773 9.7273 9.7273 10.4351 10.4351 k = 0.0000 0.1939 0.3277 ( 2058 PWs) bands (ev): 0.7370 0.7370 1.5349 1.5349 6.0567 6.0567 6.6325 6.6325 7.5541 7.5541 7.7531 7.7531 9.1396 9.1396 9.6858 9.6858 10.4994 10.4995 k = 0.0000 0.2041 0.3277 ( 2054 PWs) bands (ev): 0.7238 0.7238 1.6028 1.6028 6.0409 6.0409 6.6828 6.6828 7.5517 7.5517 7.7509 7.7509 9.1011 9.1011 9.6435 9.6435 10.5471 10.5471 k = 0.0000 0.2143 0.3277 ( 2066 PWs) bands (ev): 0.7099 0.7099 1.6730 1.6730 6.0226 6.0226 6.7341 6.7341 7.5523 7.5523 7.7501 7.7501 9.0619 9.0619 9.6007 9.6007 10.5985 10.5985 k = 0.0000 0.2245 0.3277 ( 2070 PWs) bands (ev): 0.6954 0.6954 1.7453 1.7453 6.0018 6.0018 6.7859 6.7859 7.5560 7.5560 7.7507 7.7507 9.0222 9.0222 9.5575 9.5575 10.6534 10.6534 k = 0.0000 0.2347 0.3277 ( 2072 PWs) bands (ev): 0.6804 0.6804 1.8194 1.8194 5.9782 5.9782 6.8381 6.8381 7.5629 7.5629 7.7530 7.7530 8.9823 8.9823 9.5143 9.5143 10.7117 10.7118 k = 0.0000 0.2449 0.3277 ( 2072 PWs) bands (ev): 0.6649 0.6649 1.8953 1.8953 5.9520 5.9520 6.8901 6.8901 7.5732 7.5732 7.7569 7.7569 8.9423 8.9423 9.4711 9.4711 10.7734 10.7735 k = 0.0000 0.2551 0.3277 ( 2072 PWs) bands (ev): 0.6490 0.6490 1.9727 1.9727 5.9231 5.9231 6.9416 6.9416 7.5868 7.5868 7.7624 7.7624 8.9023 8.9023 9.4282 9.4282 10.8383 10.8384 k = 0.0000 0.2653 0.3277 ( 2080 PWs) bands (ev): 0.6328 0.6328 2.0514 2.0514 5.8915 5.8915 6.9921 6.9921 7.6038 7.6038 7.7697 7.7697 8.8627 8.8627 9.3857 9.3857 10.9062 10.9062 k = 0.0000 0.2755 0.3277 ( 2088 PWs) bands (ev): 0.6164 0.6164 2.1313 2.1313 5.8575 5.8575 7.0413 7.0413 7.6242 7.6242 7.7786 7.7786 8.8234 8.8234 9.3439 9.3439 10.9768 10.9768 k = 0.0000 0.2857 0.3277 ( 2096 PWs) bands (ev): 0.5998 0.5998 2.2120 2.2120 5.8210 5.8210 7.0887 7.0887 7.6480 7.6480 7.7891 7.7891 8.7848 8.7848 9.3028 9.3028 11.0499 11.0499 k = 0.0000 0.2959 0.3277 ( 2096 PWs) bands (ev): 0.5833 0.5833 2.2934 2.2934 5.7822 5.7822 7.1342 7.1342 7.6750 7.6750 7.8010 7.8010 8.7469 8.7469 9.2626 9.2626 11.1252 11.1252 k = 0.0000 0.3061 0.3277 ( 2098 PWs) bands (ev): 0.5667 0.5667 2.3752 2.3752 5.7413 5.7413 7.1774 7.1774 7.7049 7.7049 7.8142 7.8142 8.7099 8.7099 9.2235 9.2235 11.2024 11.2024 k = 0.0000 0.3163 0.3277 ( 2098 PWs) bands (ev): 0.5503 0.5503 2.4572 2.4572 5.6986 5.6986 7.2181 7.2181 7.7375 7.7375 7.8285 7.8285 8.6739 8.6739 9.1856 9.1856 11.2812 11.2812 k = 0.0000 0.3265 0.3277 ( 2098 PWs) bands (ev): 0.5342 0.5342 2.5391 2.5391 5.6541 5.6541 7.2565 7.2565 7.7721 7.7721 7.8437 7.8437 8.6392 8.6392 9.1490 9.1490 11.3610 11.3610 k = 0.0000 0.3367 0.3277 ( 2094 PWs) bands (ev): 0.5184 0.5184 2.6206 2.6206 5.6083 5.6083 7.2923 7.2923 7.8084 7.8084 7.8598 7.8598 8.6058 8.6058 9.1139 9.1139 11.4415 11.4415 k = 0.0000 0.3469 0.3277 ( 2098 PWs) bands (ev): 0.5030 0.5030 2.7014 2.7014 5.5612 5.5612 7.3258 7.3258 7.8456 7.8456 7.8765 7.8765 8.5738 8.5738 9.0804 9.0804 11.5220 11.5220 k = 0.0000 0.3571 0.3277 ( 2102 PWs) bands (ev): 0.4882 0.4882 2.7813 2.7813 5.5133 5.5133 7.3571 7.3571 7.8821 7.8821 7.8945 7.8945 8.5434 8.5434 9.0486 9.0486 11.6016 11.6016 k = 0.0000 0.3673 0.3277 ( 2102 PWs) bands (ev): 0.4739 0.4739 2.8598 2.8598 5.4649 5.4649 7.3861 7.3861 7.9076 7.9076 7.9236 7.9236 8.5146 8.5146 9.0185 9.0185 11.6767 11.6767 k = 0.0000 0.3776 0.3277 ( 2102 PWs) bands (ev): 0.4604 0.4604 2.9365 2.9365 5.4161 5.4161 7.4132 7.4132 7.9250 7.9250 7.9598 7.9598 8.4876 8.4876 8.9904 8.9904 11.7220 11.7220 k = 0.0000 0.3878 0.3277 ( 2098 PWs) bands (ev): 0.4476 0.4476 3.0111 3.0111 5.3676 5.3676 7.4382 7.4382 7.9414 7.9414 7.9955 7.9955 8.4625 8.4625 8.9641 8.9641 11.7361 11.7361 k = 0.0000 0.3980 0.3277 ( 2098 PWs) bands (ev): 0.4357 0.4357 3.0831 3.0831 5.3196 5.3196 7.4612 7.4612 7.9571 7.9571 8.0295 8.0295 8.4393 8.4393 8.9400 8.9400 11.7447 11.7447 k = 0.0000 0.4082 0.3277 ( 2098 PWs) bands (ev): 0.4247 0.4247 3.1519 3.1519 5.2728 5.2728 7.4822 7.4822 7.9718 7.9718 8.0615 8.0615 8.4181 8.4181 8.9179 8.9179 11.7515 11.7515 k = 0.0000 0.4184 0.3277 ( 2098 PWs) bands (ev): 0.4147 0.4147 3.2168 3.2168 5.2276 5.2276 7.5013 7.5013 7.9856 7.9856 8.0911 8.0911 8.3989 8.3989 8.8979 8.8979 11.7573 11.7573 k = 0.0000 0.4286 0.3277 ( 2092 PWs) bands (ev): 0.4057 0.4057 3.2773 3.2773 5.1847 5.1847 7.5183 7.5183 7.9982 7.9982 8.1178 8.1178 8.3819 8.3819 8.8802 8.8802 11.7624 11.7624 k = 0.0000 0.4388 0.3277 ( 2092 PWs) bands (ev): 0.3978 0.3978 3.3324 3.3324 5.1449 5.1449 7.5332 7.5332 8.0094 8.0094 8.1415 8.1415 8.3671 8.3671 8.8648 8.8648 11.7667 11.7667 k = 0.0000 0.4490 0.3277 ( 2092 PWs) bands (ev): 0.3910 0.3910 3.3814 3.3814 5.1089 5.1089 7.5460 7.5460 8.0191 8.0191 8.1620 8.1620 8.3544 8.3544 8.8517 8.8517 11.7704 11.7704 k = 0.0000 0.4592 0.3277 ( 2086 PWs) bands (ev): 0.3855 0.3855 3.4233 3.4233 5.0778 5.0778 7.5565 7.5565 8.0272 8.0272 8.1789 8.1789 8.3440 8.3440 8.8409 8.8409 11.7734 11.7734 k = 0.0000 0.4694 0.3277 ( 2090 PWs) bands (ev): 0.3811 0.3811 3.4572 3.4572 5.0523 5.0523 7.5648 7.5648 8.0336 8.0336 8.1923 8.1923 8.3359 8.3359 8.8325 8.8325 11.7758 11.7758 k = 0.0000 0.4796 0.3277 ( 2098 PWs) bands (ev): 0.3779 0.3779 3.4821 3.4821 5.0333 5.0333 7.5707 7.5707 8.0383 8.0383 8.2019 8.2019 8.3301 8.3301 8.8264 8.8264 11.7775 11.7775 k = 0.0000 0.4898 0.3277 ( 2102 PWs) bands (ev): 0.3760 0.3760 3.4974 3.4974 5.0216 5.0216 7.5743 7.5743 8.0411 8.0411 8.2078 8.2078 8.3265 8.3265 8.8228 8.8228 11.7785 11.7785 k = 0.0000 0.5000 0.3277 ( 2108 PWs) bands (ev): 0.3754 0.3754 3.5026 3.5026 5.0177 5.0177 7.5755 7.5755 8.0420 8.0420 8.2097 8.2097 8.3254 8.3254 8.8216 8.8216 11.7788 11.7788 k = 0.0000 0.5000 0.3277 ( 2108 PWs) bands (ev): 0.3754 0.3754 3.5026 3.5026 5.0177 5.0177 7.5755 7.5755 8.0420 8.0420 8.2097 8.2097 8.3254 8.3254 8.8216 8.8216 11.7788 11.7788 k = 0.0102 0.5000 0.3277 ( 2104 PWs) bands (ev): 0.3770 0.3770 3.5010 3.5010 5.0196 5.0196 7.5778 7.5778 8.0441 8.0441 8.2034 8.2034 8.3209 8.3209 8.8228 8.8228 11.7803 11.7803 k = 0.0204 0.5000 0.3277 ( 2104 PWs) bands (ev): 0.3820 0.3820 3.4963 3.4963 5.0254 5.0254 7.5846 7.5846 8.0504 8.0504 8.1850 8.1850 8.3075 8.3075 8.8259 8.8259 11.7847 11.7847 k = 0.0306 0.5000 0.3277 ( 2100 PWs) bands (ev): 0.3902 0.3902 3.4886 3.4886 5.0351 5.0351 7.5959 7.5959 8.0606 8.0606 8.1556 8.1556 8.2856 8.2856 8.8300 8.8300 11.7922 11.7922 k = 0.0408 0.5000 0.3277 ( 2100 PWs) bands (ev): 0.4016 0.4016 3.4777 3.4777 5.0486 5.0486 7.6118 7.6118 8.0741 8.0741 8.1173 8.1173 8.2556 8.2556 8.8339 8.8339 11.8027 11.8027 k = 0.0510 0.5000 0.3277 ( 2092 PWs) bands (ev): 0.4163 0.4163 3.4640 3.4640 5.0658 5.0658 7.6321 7.6321 8.0653 8.0653 8.0964 8.0964 8.2187 8.2187 8.8362 8.8362 11.8165 11.8165 k = 0.0612 0.5000 0.3277 ( 2092 PWs) bands (ev): 0.4342 0.4342 3.4473 3.4473 5.0868 5.0868 7.6569 7.6569 8.0129 8.0129 8.1123 8.1123 8.1789 8.1789 8.8359 8.8359 11.8334 11.8334 k = 0.0714 0.5000 0.3277 ( 2096 PWs) bands (ev): 0.4551 0.4551 3.4279 3.4279 5.1115 5.1115 7.6859 7.6859 7.9536 7.9536 8.1025 8.1025 8.1642 8.1642 8.8322 8.8322 11.8536 11.8536 k = 0.0816 0.5000 0.3277 ( 2096 PWs) bands (ev): 0.4791 0.4791 3.4058 3.4058 5.1398 5.1398 7.7191 7.7191 7.8896 7.8896 8.0526 8.0526 8.1883 8.1883 8.8245 8.8245 11.8771 11.8771 k = 0.0918 0.5000 0.3277 ( 2092 PWs) bands (ev): 0.5061 0.5061 3.3811 3.3811 5.1715 5.1715 7.7558 7.7558 7.8222 7.8222 7.9921 7.9921 8.2228 8.2228 8.8124 8.8124 11.9037 11.9037 k = 0.1020 0.5000 0.3277 ( 2092 PWs) bands (ev): 0.5360 0.5360 3.3541 3.3541 5.2067 5.2067 7.7510 7.7510 7.7953 7.7953 7.9285 7.9285 8.2625 8.2625 8.7958 8.7958 11.9332 11.9332 k = 0.1122 0.5000 0.3277 ( 2092 PWs) bands (ev): 0.5687 0.5687 3.3249 3.3249 5.2452 5.2452 7.6787 7.6787 7.8164 7.8164 7.8822 7.8822 8.3067 8.3067 8.7749 8.7749 11.9650 11.9650 k = 0.1224 0.5000 0.3277 ( 2092 PWs) bands (ev): 0.6041 0.6041 3.2937 3.2937 5.2869 5.2869 7.6046 7.6046 7.7650 7.7650 7.9096 7.9096 8.3549 8.3549 8.7497 8.7497 11.9963 11.9964 k = 0.1327 0.5000 0.3277 ( 2092 PWs) bands (ev): 0.6421 0.6421 3.2605 3.2605 5.3316 5.3316 7.5293 7.5293 7.6912 7.6912 7.9610 7.9610 8.4069 8.4069 8.7207 8.7207 12.0133 12.0134 k = 0.1429 0.5000 0.3277 ( 2096 PWs) bands (ev): 0.6826 0.6826 3.2256 3.2256 5.3793 5.3793 7.4533 7.4533 7.6129 7.6129 8.0188 8.0188 8.4622 8.4622 8.6885 8.6885 11.9958 11.9959 k = 0.1531 0.5000 0.3277 ( 2088 PWs) bands (ev): 0.7254 0.7254 3.1893 3.1893 5.4299 5.4299 7.3770 7.3770 7.5326 7.5326 8.0811 8.0811 8.5192 8.5192 8.6550 8.6550 11.9637 11.9637 k = 0.1633 0.5000 0.3277 ( 2084 PWs) bands (ev): 0.7705 0.7705 3.1516 3.1516 5.4831 5.4831 7.3006 7.3006 7.4510 7.4510 8.1473 8.1473 8.5664 8.5664 8.6317 8.6317 11.9268 11.9268 k = 0.1735 0.5000 0.3277 ( 2084 PWs) bands (ev): 0.8176 0.8176 3.1127 3.1127 5.5389 5.5389 7.2244 7.2244 7.3690 7.3690 8.2170 8.2170 8.5555 8.5555 8.6674 8.6674 11.8873 11.8873 k = 0.1837 0.5000 0.3277 ( 2088 PWs) bands (ev): 0.8666 0.8666 3.0729 3.0729 5.5970 5.5970 7.1488 7.1488 7.2868 7.2868 8.2892 8.2892 8.5169 8.5169 8.7323 8.7323 11.8460 11.8460 k = 0.1939 0.5000 0.3277 ( 2100 PWs) bands (ev): 0.9174 0.9174 3.0323 3.0323 5.6574 5.6574 7.0739 7.0739 7.2049 7.2049 8.3611 8.3611 8.4764 8.4764 8.8032 8.8032 11.8032 11.8032 k = 0.2041 0.5000 0.3277 ( 2100 PWs) bands (ev): 0.9698 0.9698 2.9912 2.9912 5.7199 5.7199 6.9999 6.9999 7.1237 7.1237 8.3992 8.3992 8.4703 8.4703 8.8772 8.8772 11.7595 11.7595 k = 0.2143 0.5000 0.3277 ( 2088 PWs) bands (ev): 1.0236 1.0236 2.9497 2.9497 5.7843 5.7843 6.9271 6.9271 7.0434 7.0434 8.3637 8.3637 8.5388 8.5388 8.9533 8.9533 11.7154 11.7154 k = 0.2245 0.5000 0.3277 ( 2084 PWs) bands (ev): 1.0787 1.0787 2.9079 2.9079 5.8505 5.8505 6.8556 6.8556 6.9644 6.9644 8.3160 8.3160 8.6205 8.6205 9.0307 9.0307 11.6716 11.6716 k = 0.2347 0.5000 0.3277 ( 2088 PWs) bands (ev): 1.1347 1.1347 2.8661 2.8661 5.9183 5.9183 6.7856 6.7856 6.8870 6.8870 8.2662 8.2662 8.7054 8.7054 9.1087 9.1087 11.6285 11.6285 k = 0.2449 0.5000 0.3277 ( 2088 PWs) bands (ev): 1.1916 1.1916 2.8244 2.8244 5.9876 5.9876 6.7172 6.7172 6.8112 6.8112 8.2156 8.2156 8.7917 8.7917 9.1866 9.1866 11.5870 11.5870 k = 0.2551 0.5000 0.3277 ( 2088 PWs) bands (ev): 1.2492 1.2492 2.7831 2.7831 6.0581 6.0581 6.6506 6.6506 6.7373 6.7373 8.1649 8.1649 8.8784 8.8784 9.2633 9.2633 11.5481 11.5481 k = 0.2653 0.5000 0.3277 ( 2088 PWs) bands (ev): 1.3071 1.3071 2.7421 2.7421 6.1298 6.1298 6.5859 6.5859 6.6655 6.6655 8.1145 8.1145 8.9647 8.9647 9.3378 9.3378 11.5126 11.5126 k = 0.2755 0.5000 0.3277 ( 2088 PWs) bands (ev): 1.3652 1.3652 2.7018 2.7018 6.2023 6.2023 6.5232 6.5232 6.5960 6.5960 8.0646 8.0646 9.0494 9.0494 9.4091 9.4091 11.4819 11.4819 k = 0.2857 0.5000 0.3277 ( 2092 PWs) bands (ev): 1.4233 1.4233 2.6623 2.6623 6.2755 6.2755 6.4628 6.4628 6.5288 6.5288 8.0155 8.0155 9.1314 9.1314 9.4759 9.4759 11.4571 11.4571 k = 0.2959 0.5000 0.3277 ( 2100 PWs) bands (ev): 1.4811 1.4811 2.6237 2.6237 6.3484 6.3484 6.4054 6.4054 6.4642 6.4642 7.9675 7.9675 9.2095 9.2095 9.5369 9.5369 11.4398 11.4398 k = 0.3061 0.5000 0.3277 ( 2104 PWs) bands (ev): 1.5383 1.5383 2.5861 2.5861 6.3469 6.3469 6.4013 6.4013 6.4261 6.4261 7.9208 7.9208 9.2823 9.2823 9.5911 9.5911 11.4314 11.4314 k = 0.3163 0.5000 0.3277 ( 2104 PWs) bands (ev): 1.5949 1.5949 2.5496 2.5496 6.2938 6.2938 6.3425 6.3425 6.4994 6.4994 7.8755 7.8755 9.3484 9.3484 9.6373 9.6373 11.4335 11.4335 k = 0.3265 0.5000 0.3277 ( 2104 PWs) bands (ev): 1.6504 1.6504 2.5145 2.5145 6.2428 6.2428 6.2860 6.2860 6.5737 6.5737 7.8318 7.8318 9.4066 9.4066 9.6746 9.6746 11.4475 11.4475 k = 0.3367 0.5000 0.3277 ( 2100 PWs) bands (ev): 1.7046 1.7046 2.4808 2.4808 6.1942 6.1942 6.2324 6.2324 6.6477 6.6477 7.7899 7.7899 9.4559 9.4559 9.7026 9.7026 11.4744 11.4744 k = 0.3469 0.5000 0.3277 ( 2100 PWs) bands (ev): 1.7573 1.7573 2.4485 2.4485 6.1482 6.1482 6.1816 6.1816 6.7213 6.7213 7.7499 7.7499 9.4957 9.4957 9.7211 9.7211 11.5149 11.5149 k = 0.3571 0.5000 0.3277 ( 2096 PWs) bands (ev): 1.8082 1.8082 2.4179 2.4179 6.1048 6.1048 6.1339 6.1339 6.7939 6.7939 7.7120 7.7120 9.5260 9.5260 9.7304 9.7304 11.5692 11.5692 k = 0.3673 0.5000 0.3277 ( 2096 PWs) bands (ev): 1.8570 1.8570 2.3890 2.3890 6.0643 6.0643 6.0893 6.0893 6.8654 6.8654 7.6762 7.6762 9.5470 9.5470 9.7311 9.7311 11.6369 11.6369 k = 0.3776 0.5000 0.3277 ( 2096 PWs) bands (ev): 1.9035 1.9035 2.3619 2.3619 6.0265 6.0265 6.0478 6.0478 6.9352 6.9352 7.6426 7.6426 9.5598 9.5598 9.7241 9.7241 11.7171 11.7171 k = 0.3878 0.5000 0.3277 ( 2100 PWs) bands (ev): 1.9475 1.9475 2.3367 2.3367 5.9915 5.9915 6.0095 6.0095 7.0030 7.0030 7.6115 7.6115 9.5655 9.5655 9.7105 9.7105 11.8085 11.8085 k = 0.3980 0.5000 0.3277 ( 2100 PWs) bands (ev): 1.9886 1.9886 2.3134 2.3134 5.9595 5.9595 5.9743 5.9743 7.0683 7.0683 7.5827 7.5827 9.5654 9.5654 9.6916 9.6916 11.9095 11.9095 k = 0.4082 0.5000 0.3277 ( 2104 PWs) bands (ev): 2.0266 2.0266 2.2921 2.2921 5.9304 5.9304 5.9424 5.9424 7.1305 7.1305 7.5565 7.5565 9.5610 9.5610 9.6688 9.6688 12.0184 12.0184 k = 0.4184 0.5000 0.3277 ( 2104 PWs) bands (ev): 2.0614 2.0614 2.2729 2.2729 5.9042 5.9042 5.9138 5.9138 7.1891 7.1891 7.5329 7.5329 9.5535 9.5535 9.6434 9.6434 12.1334 12.1334 k = 0.4286 0.5000 0.3277 ( 2100 PWs) bands (ev): 2.0926 2.0926 2.2559 2.2559 5.8811 5.8811 5.8885 5.8885 7.2434 7.2434 7.5119 7.5119 9.5442 9.5442 9.6168 9.6168 12.2527 12.2527 k = 0.4388 0.5000 0.3277 ( 2100 PWs) bands (ev): 2.1202 2.1202 2.2410 2.2410 5.8609 5.8609 5.8666 5.8666 7.2926 7.2926 7.4936 7.4936 9.5341 9.5341 9.5903 9.5903 12.3740 12.3740 k = 0.4490 0.5000 0.3277 ( 2104 PWs) bands (ev): 2.1438 2.1438 2.2283 2.2283 5.8439 5.8439 5.8479 5.8479 7.3360 7.3360 7.4781 7.4781 9.5241 9.5241 9.5652 9.5652 12.4948 12.4949 k = 0.4592 0.5000 0.3277 ( 2104 PWs) bands (ev): 2.1633 2.1633 2.2179 2.2179 5.8299 5.8299 5.8327 5.8327 7.3729 7.3729 7.4653 7.4653 9.5150 9.5150 9.5428 9.5428 12.6119 12.6119 k = 0.4694 0.5000 0.3277 ( 2104 PWs) bands (ev): 2.1787 2.1787 2.2098 2.2098 5.8190 5.8190 5.8208 5.8208 7.4026 7.4026 7.4554 7.4554 9.5073 9.5073 9.5240 9.5240 12.7201 12.7201 k = 0.4796 0.5000 0.3277 ( 2104 PWs) bands (ev): 2.1897 2.1897 2.2040 2.2040 5.8113 5.8113 5.8122 5.8122 7.4243 7.4243 7.4482 7.4482 9.5015 9.5015 9.5099 9.5099 12.8121 12.8121 k = 0.4898 0.5000 0.3277 ( 2096 PWs) bands (ev): 2.1964 2.1964 2.2005 2.2005 5.8066 5.8066 5.8071 5.8071 7.4375 7.4375 7.4439 7.4439 9.4981 9.4981 9.5010 9.5010 12.8765 12.8765 k = 0.5000 0.5000 0.3277 ( 2096 PWs) bands (ev): 2.1990 2.1990 2.1990 2.1990 5.8052 5.8052 5.8052 5.8052 7.4422 7.4422 7.4423 7.4423 9.4974 9.4974 9.4974 9.4974 12.9014 12.9014 k = 0.5000 0.5000 0.3277 ( 2096 PWs) bands (ev): 2.1990 2.1990 2.1990 2.1990 5.8052 5.8052 5.8052 5.8052 7.4422 7.4422 7.4423 7.4423 9.4974 9.4974 9.4974 9.4974 12.9013 12.9014 k = 0.4928 0.4928 0.3277 ( 2096 PWs) bands (ev): 2.1973 2.1973 2.1995 2.1995 5.8067 5.8067 5.8071 5.8071 7.4394 7.4394 7.4420 7.4420 9.4984 9.4984 9.5007 9.5007 12.8815 12.8816 k = 0.4855 0.4855 0.3277 ( 2104 PWs) bands (ev): 2.1946 2.1946 2.1990 2.1990 5.8114 5.8114 5.8122 5.8122 7.4335 7.4335 7.4388 7.4388 9.5035 9.5035 9.5082 9.5082 12.8352 12.8352 k = 0.4783 0.4783 0.3277 ( 2108 PWs) bands (ev): 2.1909 2.1909 2.1974 2.1974 5.8194 5.8194 5.8206 5.8206 7.4248 7.4248 7.4327 7.4327 9.5126 9.5126 9.5196 9.5196 12.7682 12.7682 k = 0.4710 0.4710 0.3277 ( 2104 PWs) bands (ev): 2.1861 2.1861 2.1948 2.1948 5.8306 5.8306 5.8323 5.8323 7.4135 7.4135 7.4238 7.4238 9.5254 9.5254 9.5346 9.5346 12.6868 12.6868 k = 0.4638 0.4638 0.3277 ( 2104 PWs) bands (ev): 2.1802 2.1802 2.1910 2.1910 5.8451 5.8451 5.8471 5.8471 7.3997 7.3997 7.4123 7.4123 9.5415 9.5415 9.5527 9.5527 12.5954 12.5954 k = 0.4565 0.4565 0.3277 ( 2096 PWs) bands (ev): 2.1733 2.1733 2.1862 2.1862 5.8627 5.8627 5.8651 5.8651 7.3839 7.3839 7.3987 7.3987 9.5603 9.5603 9.5734 9.5734 12.4975 12.4975 k = 0.4493 0.4493 0.3277 ( 2096 PWs) bands (ev): 2.1653 2.1653 2.1803 2.1803 5.8834 5.8834 5.8863 5.8863 7.3663 7.3663 7.3832 7.3832 9.5812 9.5812 9.5961 9.5961 12.3953 12.3953 k = 0.4420 0.4420 0.3277 ( 2100 PWs) bands (ev): 2.1563 2.1563 2.1734 2.1734 5.9072 5.9072 5.9105 5.9105 7.3473 7.3473 7.3660 7.3660 9.6035 9.6035 9.6201 9.6201 12.2907 12.2907 k = 0.4348 0.4348 0.3277 ( 2104 PWs) bands (ev): 2.1463 2.1463 2.1653 2.1653 5.9339 5.9339 5.9377 5.9377 7.3272 7.3272 7.3477 7.3477 9.6265 9.6265 9.6446 9.6446 12.1846 12.1846 k = 0.4275 0.4275 0.3277 ( 2104 PWs) bands (ev): 2.1352 2.1352 2.1562 2.1562 5.9635 5.9635 5.9677 5.9677 7.3065 7.3065 7.3285 7.3285 9.6494 9.6494 9.6689 9.6689 12.0781 12.0781 k = 0.4203 0.4203 0.3277 ( 2102 PWs) bands (ev): 2.1231 2.1231 2.1461 2.1461 5.9959 5.9959 6.0005 6.0005 7.2853 7.2853 7.3087 7.3087 9.6714 9.6714 9.6922 9.6922 11.9718 11.9718 k = 0.4130 0.4130 0.3277 ( 2102 PWs) bands (ev): 2.1101 2.1101 2.1348 2.1348 6.0309 6.0309 6.0360 6.0360 7.2640 7.2640 7.2886 7.2886 9.6918 9.6918 9.7138 9.7138 11.8662 11.8663 k = 0.4058 0.4058 0.3277 ( 2108 PWs) bands (ev): 2.0960 2.0960 2.1225 2.1225 6.0683 6.0683 6.0740 6.0740 7.2429 7.2429 7.2685 7.2685 9.7099 9.7099 9.7327 9.7327 11.7619 11.7619 k = 0.3986 0.3986 0.3277 ( 2106 PWs) bands (ev): 2.0809 2.0809 2.1092 2.1092 6.1081 6.1081 6.1143 6.1143 7.2223 7.2223 7.2487 7.2487 9.7248 9.7248 9.7485 9.7485 11.6590 11.6590 k = 0.3913 0.3913 0.3277 ( 2110 PWs) bands (ev): 2.0649 2.0649 2.0948 2.0948 6.1500 6.1500 6.1568 6.1568 7.2023 7.2023 7.2295 7.2295 9.7359 9.7359 9.7603 9.7603 11.5580 11.5580 k = 0.3841 0.3841 0.3277 ( 2114 PWs) bands (ev): 2.0479 2.0479 2.0794 2.0794 6.1937 6.1937 6.2012 6.2012 7.1833 7.1833 7.2110 7.2110 9.7428 9.7428 9.7678 9.7678 11.4589 11.4590 k = 0.3768 0.3768 0.3277 ( 2118 PWs) bands (ev): 2.0299 2.0299 2.0630 2.0630 6.2390 6.2390 6.2472 6.2472 7.1656 7.1656 7.1935 7.1935 9.7450 9.7450 9.7704 9.7704 11.3620 11.3621 k = 0.3696 0.3696 0.3277 ( 2106 PWs) bands (ev): 2.0111 2.0111 2.0456 2.0456 6.2855 6.2855 6.2946 6.2946 7.1492 7.1492 7.1772 7.1772 9.7422 9.7422 9.7680 9.7680 11.2674 11.2675 k = 0.3623 0.3623 0.3277 ( 2106 PWs) bands (ev): 1.9913 1.9913 2.0272 2.0272 6.3328 6.3328 6.3429 6.3429 7.1346 7.1346 7.1623 7.1623 9.7345 9.7345 9.7604 9.7604 11.1752 11.1752 k = 0.3551 0.3551 0.3277 ( 2102 PWs) bands (ev): 1.9707 1.9707 2.0079 2.0079 6.3805 6.3805 6.3918 6.3918 7.1220 7.1220 7.1492 7.1492 9.7218 9.7218 9.7478 9.7478 11.0854 11.0909 k = 0.3478 0.3478 0.3277 ( 2098 PWs) bands (ev): 1.9492 1.9492 1.9875 1.9875 6.4279 6.4279 6.4406 6.4406 7.1118 7.1118 7.1380 7.1380 9.7046 9.7046 9.7305 9.7305 10.9979 11.0008 k = 0.3406 0.3406 0.3277 ( 2102 PWs) bands (ev): 1.9268 1.9268 1.9663 1.9663 6.4744 6.4744 6.4888 6.4888 7.1044 7.1044 7.1293 7.1293 9.6832 9.6833 9.7088 9.7088 10.9128 10.9130 k = 0.3333 0.3333 0.3277 ( 2098 PWs) bands (ev): 1.9036 1.9036 1.9441 1.9441 6.5189 6.5189 6.5354 6.5354 7.1004 7.1004 7.1235 7.1235 9.6584 9.6584 9.6836 9.6836 10.8281 10.8288 k = 0.3261 0.3261 0.3277 ( 2102 PWs) bands (ev): 1.8797 1.8797 1.9211 1.9211 6.5606 6.5606 6.5796 6.5796 7.1004 7.1004 7.1212 7.1212 9.6309 9.6309 9.6554 9.6554 10.7455 10.7461 k = 0.3188 0.3188 0.3277 ( 2100 PWs) bands (ev): 1.8550 1.8550 1.8972 1.8972 6.5983 6.5983 6.6201 6.6201 7.1052 7.1052 7.1231 7.1231 9.6014 9.6014 9.6252 9.6252 10.6658 10.6663 k = 0.3116 0.3116 0.3277 ( 2100 PWs) bands (ev): 1.8295 1.8295 1.8724 1.8724 6.6309 6.6309 6.6559 6.6559 7.1154 7.1154 7.1299 7.1299 9.5711 9.5711 9.5939 9.5939 10.5887 10.5888 k = 0.3043 0.3043 0.3277 ( 2092 PWs) bands (ev): 1.8034 1.8034 1.8469 1.8469 6.6576 6.6576 6.6858 6.6858 7.1313 7.1313 7.1422 7.1422 9.5407 9.5407 9.5624 9.5624 10.5146 10.5149 k = 0.2971 0.2971 0.3277 ( 2092 PWs) bands (ev): 1.7766 1.7766 1.8206 1.8206 6.6778 6.6778 6.7092 6.7092 7.1528 7.1528 7.1602 7.1602 9.5112 9.5112 9.5318 9.5318 10.4434 10.4437 k = 0.2899 0.2899 0.3277 ( 2100 PWs) bands (ev): 1.7492 1.7492 1.7936 1.7936 6.6917 6.6917 6.7257 6.7257 7.1794 7.1794 7.1835 7.1835 9.4836 9.4836 9.5028 9.5028 10.3753 10.3753 k = 0.2826 0.2826 0.3277 ( 2100 PWs) bands (ev): 1.7212 1.7212 1.7659 1.7659 6.6999 6.6999 6.7358 6.7358 7.2100 7.2100 7.2113 7.2113 9.4588 9.4588 9.4765 9.4765 10.3105 10.3105 k = 0.2754 0.2754 0.3277 ( 2096 PWs) bands (ev): 1.6926 1.6926 1.7376 1.7376 6.7029 6.7029 6.7402 6.7402 7.2422 7.2422 7.2432 7.2432 9.4375 9.4375 9.4537 9.4537 10.2490 10.2490 k = 0.2681 0.2681 0.3277 ( 2108 PWs) bands (ev): 1.6636 1.6636 1.7086 1.7086 6.7017 6.7017 6.7397 6.7397 7.2748 7.2748 7.2776 7.2776 9.4206 9.4206 9.4351 9.4351 10.1910 10.1910 k = 0.2609 0.2609 0.3277 ( 2106 PWs) bands (ev): 1.6341 1.6341 1.6792 1.6792 6.6970 6.6970 6.7352 6.7352 7.3079 7.3079 7.3121 7.3121 9.4085 9.4085 9.4214 9.4214 10.1366 10.1366 k = 0.2536 0.2536 0.3277 ( 2102 PWs) bands (ev): 1.6043 1.6043 1.6492 1.6492 6.6892 6.6892 6.7273 6.7273 7.3403 7.3403 7.3457 7.3457 9.4019 9.4019 9.4130 9.4130 10.0859 10.0859 k = 0.2464 0.2464 0.3277 ( 2102 PWs) bands (ev): 1.5741 1.5741 1.6188 1.6188 6.6790 6.6790 6.7165 6.7165 7.3712 7.3712 7.3776 7.3776 9.4009 9.4009 9.4103 9.4103 10.0389 10.0389 k = 0.2391 0.2391 0.3277 ( 2106 PWs) bands (ev): 1.5436 1.5436 1.5880 1.5880 6.6665 6.6665 6.7034 6.7034 7.4000 7.4000 7.4073 7.4073 9.4059 9.4059 9.4135 9.4135 9.9958 9.9958 k = 0.2319 0.2319 0.3277 ( 2102 PWs) bands (ev): 1.5129 1.5129 1.5569 1.5569 6.6522 6.6522 6.6881 6.6881 7.4263 7.4263 7.4344 7.4344 9.4167 9.4167 9.4225 9.4225 9.9566 9.9566 k = 0.2246 0.2246 0.3277 ( 2102 PWs) bands (ev): 1.4820 1.4820 1.5255 1.5255 6.6361 6.6361 6.6709 6.6709 7.4500 7.4500 7.4587 7.4587 9.4331 9.4331 9.4371 9.4371 9.9213 9.9215 k = 0.2174 0.2174 0.3277 ( 2094 PWs) bands (ev): 1.4511 1.4511 1.4939 1.4939 6.6185 6.6185 6.6521 6.6521 7.4711 7.4711 7.4803 7.4803 9.4546 9.4546 9.4569 9.4569 9.8900 9.8901 k = 0.2101 0.2101 0.3277 ( 2098 PWs) bands (ev): 1.4201 1.4201 1.4623 1.4623 6.5995 6.5995 6.6319 6.6319 7.4897 7.4897 7.4994 7.4994 9.4806 9.4806 9.4812 9.4812 9.8629 9.8630 k = 0.2029 0.2029 0.3277 ( 2098 PWs) bands (ev): 1.3891 1.3891 1.4306 1.4306 6.5793 6.5793 6.6103 6.6103 7.5061 7.5061 7.5162 7.5162 9.5090 9.5090 9.5103 9.5103 9.8399 9.8399 k = 0.1957 0.1957 0.3277 ( 2098 PWs) bands (ev): 1.3583 1.3583 1.3989 1.3989 6.5580 6.5580 6.5876 6.5876 7.5206 7.5206 7.5310 7.5310 9.5393 9.5393 9.5426 9.5426 9.8216 9.8216 k = 0.1884 0.1884 0.3277 ( 2098 PWs) bands (ev): 1.3276 1.3276 1.3673 1.3673 6.5358 6.5358 6.5640 6.5640 7.5335 7.5335 7.5442 7.5442 9.5706 9.5706 9.5762 9.5762 9.8083 9.8083 k = 0.1812 0.1812 0.3277 ( 2098 PWs) bands (ev): 1.2973 1.2973 1.3359 1.3359 6.5129 6.5129 6.5397 6.5397 7.5453 7.5453 7.5562 7.5562 9.6007 9.6007 9.6092 9.6092 9.8012 9.8013 k = 0.1739 0.1739 0.3277 ( 2094 PWs) bands (ev): 1.2673 1.2673 1.3049 1.3049 6.4894 6.4894 6.5147 6.5147 7.5562 7.5562 7.5674 7.5674 9.6270 9.6270 9.6393 9.6393 9.8019 9.8019 k = 0.1667 0.1667 0.3277 ( 2092 PWs) bands (ev): 1.2377 1.2377 1.2741 1.2741 6.4655 6.4655 6.4894 6.4894 7.5667 7.5667 7.5781 7.5781 9.6470 9.6470 9.6638 9.6638 9.8118 9.8118 k = 0.1594 0.1594 0.3277 ( 2082 PWs) bands (ev): 1.2086 1.2086 1.2439 1.2439 6.4413 6.4413 6.4638 6.4638 7.5769 7.5769 7.5885 7.5885 9.6597 9.6597 9.6808 9.6808 9.8309 9.8310 k = 0.1522 0.1522 0.3277 ( 2076 PWs) bands (ev): 1.1801 1.1801 1.2141 1.2141 6.4171 6.4171 6.4382 6.4382 7.5872 7.5872 7.5989 7.5989 9.6663 9.6663 9.6907 9.6907 9.8568 9.8569 k = 0.1449 0.1449 0.3277 ( 2072 PWs) bands (ev): 1.1524 1.1524 1.1850 1.1850 6.3930 6.3930 6.4127 6.4127 7.5977 7.5977 7.6096 7.6096 9.6692 9.6692 9.6958 9.6958 9.8864 9.8865 k = 0.1377 0.1377 0.3277 ( 2076 PWs) bands (ev): 1.1253 1.1253 1.1566 1.1566 6.3691 6.3691 6.3875 6.3875 7.6087 7.6087 7.6207 7.6207 9.6698 9.6698 9.6979 9.6979 9.9172 9.9175 k = 0.1304 0.1304 0.3277 ( 2088 PWs) bands (ev): 1.0991 1.0991 1.1290 1.1290 6.3456 6.3456 6.3628 6.3628 7.6201 7.6201 7.6323 7.6323 9.6692 9.6692 9.6982 9.6982 9.9474 9.9474 k = 0.1232 0.1232 0.3277 ( 2084 PWs) bands (ev): 1.0739 1.0739 1.1023 1.1023 6.3227 6.3227 6.3386 6.3386 7.6322 7.6322 7.6444 7.6444 9.6676 9.6676 9.6972 9.6972 9.9759 9.9760 k = 0.1159 0.1159 0.3277 ( 2072 PWs) bands (ev): 1.0496 1.0496 1.0765 1.0765 6.3004 6.3004 6.3151 6.3151 7.6449 7.6449 7.6572 7.6572 9.6651 9.6651 9.6951 9.6951 10.0023 10.0023 k = 0.1087 0.1087 0.3277 ( 2068 PWs) bands (ev): 1.0265 1.0265 1.0518 1.0518 6.2790 6.2790 6.2925 6.2925 7.6582 7.6582 7.6705 7.6705 9.6617 9.6617 9.6919 9.6919 10.0262 10.0270 k = 0.1014 0.1014 0.3277 ( 2068 PWs) bands (ev): 1.0045 1.0045 1.0283 1.0283 6.2584 6.2584 6.2709 6.2709 7.6721 7.6721 7.6843 7.6843 9.6573 9.6573 9.6873 9.6873 10.0472 10.0474 k = 0.0942 0.0942 0.3277 ( 2070 PWs) bands (ev): 0.9837 0.9837 1.0059 1.0059 6.2389 6.2389 6.2503 6.2503 7.6865 7.6865 7.6986 7.6986 9.6516 9.6516 9.6813 9.6813 10.0657 10.0665 k = 0.0870 0.0870 0.3277 ( 2074 PWs) bands (ev): 0.9642 0.9642 0.9848 0.9848 6.2205 6.2205 6.2309 6.2309 7.7013 7.7013 7.7131 7.7131 9.6447 9.6447 9.6738 9.6738 10.0818 10.0819 k = 0.0797 0.0797 0.3277 ( 2070 PWs) bands (ev): 0.9461 0.9461 0.9651 0.9651 6.2033 6.2033 6.2127 6.2127 7.7162 7.7162 7.7278 7.7278 9.6365 9.6365 9.6648 9.6648 10.0958 10.0958 k = 0.0725 0.0725 0.3277 ( 2070 PWs) bands (ev): 0.9295 0.9295 0.9467 0.9467 6.1874 6.1874 6.1958 6.1958 7.7312 7.7312 7.7424 7.7424 9.6272 9.6272 9.6543 9.6543 10.1080 10.1085 k = 0.0652 0.0652 0.3277 ( 2074 PWs) bands (ev): 0.9143 0.9143 0.9299 0.9299 6.1729 6.1729 6.1803 6.1803 7.7461 7.7461 7.7567 7.7567 9.6171 9.6171 9.6427 9.6427 10.1184 10.1186 k = 0.0580 0.0580 0.3277 ( 2078 PWs) bands (ev): 0.9006 0.9006 0.9146 0.9146 6.1597 6.1597 6.1663 6.1663 7.7605 7.7605 7.7704 7.7704 9.6064 9.6064 9.6302 9.6302 10.1276 10.1285 k = 0.0507 0.0507 0.3277 ( 2078 PWs) bands (ev): 0.8886 0.8886 0.9008 0.9008 6.1481 6.1481 6.1537 6.1537 7.7742 7.7742 7.7833 7.7833 9.5956 9.5956 9.6172 9.6172 10.1355 10.1355 k = 0.0435 0.0435 0.3277 ( 2074 PWs) bands (ev): 0.8782 0.8782 0.8887 0.8887 6.1379 6.1379 6.1427 6.1427 7.7870 7.7870 7.7951 7.7951 9.5852 9.5852 9.6043 9.6043 10.1424 10.1424 k = 0.0362 0.0362 0.3277 ( 2074 PWs) bands (ev): 0.8695 0.8695 0.8782 0.8782 6.1293 6.1293 6.1333 6.1333 7.7985 7.7985 7.8056 7.8056 9.5755 9.5755 9.5919 9.5919 10.1483 10.1520 k = 0.0290 0.0290 0.3277 ( 2078 PWs) bands (ev): 0.8624 0.8624 0.8694 0.8694 6.1223 6.1223 6.1254 6.1254 7.8085 7.8085 7.8144 7.8144 9.5672 9.5672 9.5806 9.5807 10.1532 10.1560 k = 0.0217 0.0217 0.3277 ( 2078 PWs) bands (ev): 0.8571 0.8571 0.8624 0.8624 6.1169 6.1169 6.1192 6.1192 7.8168 7.8168 7.8213 7.8213 9.5606 9.5606 9.5709 9.5709 10.1578 10.1594 k = 0.0145 0.0145 0.3277 ( 2074 PWs) bands (ev): 0.8536 0.8536 0.8571 0.8571 6.1131 6.1131 6.1147 6.1147 7.8231 7.8231 7.8262 7.8262 9.5561 9.5561 9.5631 9.5631 10.1602 10.1610 k = 0.0072 0.0072 0.3277 ( 2074 PWs) bands (ev): 0.8518 0.8518 0.8535 0.8535 6.1110 6.1110 6.1118 6.1118 7.8273 7.8273 7.8288 7.8288 9.5541 9.5541 9.5576 9.5576 10.1620 10.1623 k = 0.0000 0.0000 0.3277 ( 2070 PWs) bands (ev): 0.8518 0.8518 0.8518 0.8518 6.1106 6.1106 6.1106 6.1106 7.8292 7.8292 7.8292 7.8292 9.5545 9.5545 9.5545 9.5545 10.1628 10.1628 k = 0.0000 0.5000-0.0000 ( 2102 PWs) bands (ev): 1.1213 1.1213 2.3346 2.3346 5.7398 5.7398 7.0143 7.0143 7.1524 7.1524 7.5621 7.5621 9.4528 9.4528 9.6842 9.6842 10.0534 10.0534 k = 0.0000 0.5000 0.0102 ( 2102 PWs) bands (ev): 1.1180 1.1180 2.3389 2.3389 5.7368 5.7368 7.0179 7.0179 7.1534 7.1534 7.5636 7.5636 9.4431 9.4431 9.6799 9.6799 10.0642 10.0642 k = 0.0000 0.5000 0.0205 ( 2104 PWs) bands (ev): 1.1081 1.1081 2.3515 2.3515 5.7279 5.7279 7.0282 7.0282 7.1562 7.1562 7.5680 7.5680 9.4160 9.4160 9.6672 9.6672 10.0949 10.0950 k = 0.0000 0.5000 0.0307 ( 2100 PWs) bands (ev): 1.0923 1.0923 2.3719 2.3719 5.7134 5.7134 7.0451 7.0451 7.1610 7.1610 7.5755 7.5755 9.3759 9.3759 9.6469 9.6469 10.1412 10.1412 k = 0.0000 0.5000 0.0410 ( 2104 PWs) bands (ev): 1.0711 1.0711 2.3995 2.3995 5.6940 5.6940 7.0678 7.0678 7.1676 7.1676 7.5858 7.5858 9.3273 9.3273 9.6199 9.6199 10.1985 10.1985 k = 0.0000 0.5000 0.0512 ( 2102 PWs) bands (ev): 1.0454 1.0454 2.4334 2.4334 5.6702 5.6702 7.0956 7.0956 7.1762 7.1762 7.5990 7.5990 9.2736 9.2736 9.5876 9.5876 10.2634 10.2634 k = 0.0000 0.5000 0.0614 ( 2102 PWs) bands (ev): 1.0159 1.0159 2.4726 2.4726 5.6428 5.6428 7.1275 7.1275 7.1868 7.1868 7.6151 7.6151 9.2171 9.2171 9.5512 9.5512 10.3335 10.3335 k = 0.0000 0.5000 0.0717 ( 2106 PWs) bands (ev): 0.9836 0.9836 2.5163 2.5163 5.6125 5.6125 7.1620 7.1620 7.2002 7.2002 7.6338 7.6338 9.1593 9.1593 9.5118 9.5118 10.4072 10.4072 k = 0.0000 0.5000 0.0819 ( 2110 PWs) bands (ev): 0.9492 0.9492 2.5637 2.5637 5.5801 5.5801 7.1946 7.1946 7.2200 7.2200 7.6552 7.6552 9.1014 9.1014 9.4703 9.4703 10.4832 10.4832 k = 0.0000 0.5000 0.0922 ( 2102 PWs) bands (ev): 0.9134 0.9134 2.6139 2.6139 5.5460 5.5460 7.2176 7.2176 7.2532 7.2532 7.6790 7.6790 9.0440 9.0440 9.4277 9.4277 10.5607 10.5607 k = 0.0000 0.5000 0.1024 ( 2102 PWs) bands (ev): 0.8766 0.8766 2.6664 2.6664 5.5109 5.5109 7.2358 7.2358 7.2943 7.2943 7.7050 7.7050 8.9876 8.9876 9.3845 9.3845 10.6392 10.6392 k = 0.0000 0.5000 0.1126 ( 2086 PWs) bands (ev): 0.8395 0.8395 2.7204 2.7204 5.4752 5.4752 7.2537 7.2537 7.3381 7.3381 7.7331 7.7331 8.9325 8.9325 9.3412 9.3412 10.7179 10.7179 k = 0.0000 0.5000 0.1229 ( 2094 PWs) bands (ev): 0.8024 0.8024 2.7754 2.7754 5.4393 5.4393 7.2722 7.2722 7.3831 7.3831 7.7629 7.7629 8.8791 8.8791 9.2984 9.2984 10.7966 10.7966 k = 0.0000 0.5000 0.1331 ( 2096 PWs) bands (ev): 0.7657 0.7657 2.8309 2.8309 5.4037 5.4037 7.2914 7.2914 7.4287 7.4287 7.7943 7.7943 8.8275 8.8275 9.2563 9.2563 10.8747 10.8747 k = 0.0000 0.5000 0.1434 ( 2092 PWs) bands (ev): 0.7298 0.7298 2.8864 2.8864 5.3687 5.3687 7.3113 7.3113 7.4745 7.4745 7.8267 7.8267 8.7780 8.7780 9.2154 9.2154 10.9519 10.9519 k = 0.0000 0.5000 0.1536 ( 2092 PWs) bands (ev): 0.6947 0.6947 2.9416 2.9416 5.3344 5.3344 7.3317 7.3317 7.5203 7.5203 7.8600 7.8600 8.7307 8.7307 9.1757 9.1757 11.0277 11.0277 k = 0.0000 0.5000 0.1638 ( 2092 PWs) bands (ev): 0.6609 0.6609 2.9959 2.9959 5.3012 5.3012 7.3524 7.3524 7.5657 7.5657 7.8936 7.8936 8.6856 8.6856 9.1376 9.1376 11.1018 11.1018 k = 0.0000 0.5000 0.1741 ( 2096 PWs) bands (ev): 0.6284 0.6284 3.0491 3.0491 5.2692 5.2692 7.3734 7.3734 7.6105 7.6105 7.9271 7.9271 8.6430 8.6430 9.1011 9.1011 11.1739 11.1739 k = 0.0000 0.5000 0.1843 ( 2094 PWs) bands (ev): 0.5974 0.5974 3.1008 3.1008 5.2387 5.2387 7.3943 7.3943 7.6546 7.6546 7.9602 7.9602 8.6028 8.6028 9.0665 9.0665 11.2436 11.2436 k = 0.0000 0.5000 0.1946 ( 2098 PWs) bands (ev): 0.5681 0.5681 3.1506 3.1506 5.2097 5.2097 7.4150 7.4150 7.6978 7.6978 7.9924 7.9924 8.5651 8.5651 9.0339 9.0339 11.3105 11.3105 k = 0.0000 0.5000 0.2048 ( 2102 PWs) bands (ev): 0.5406 0.5406 3.1982 3.1982 5.1824 5.1824 7.4353 7.4353 7.7398 7.7398 8.0233 8.0233 8.5301 8.5301 9.0034 9.0034 11.3742 11.3742 k = 0.0000 0.5000 0.2150 ( 2102 PWs) bands (ev): 0.5150 0.5150 3.2432 3.2432 5.1570 5.1570 7.4549 7.4549 7.7804 7.7804 8.0526 8.0526 8.4977 8.4977 8.9750 8.9750 11.4344 11.4345 k = 0.0000 0.5000 0.2253 ( 2102 PWs) bands (ev): 0.4913 0.4913 3.2855 3.2855 5.1334 5.1334 7.4737 7.4737 7.8194 7.8194 8.0799 8.0799 8.4680 8.4680 8.9489 8.9489 11.4908 11.4908 k = 0.0000 0.5000 0.2355 ( 2104 PWs) bands (ev): 0.4697 0.4697 3.3247 3.3247 5.1119 5.1119 7.4914 7.4914 7.8565 7.8565 8.1050 8.1050 8.4411 8.4411 8.9250 8.9250 11.5430 11.5430 k = 0.0000 0.5000 0.2458 ( 2100 PWs) bands (ev): 0.4502 0.4502 3.3606 3.3606 5.0924 5.0924 7.5079 7.5079 7.8913 7.8913 8.1275 8.1275 8.4170 8.4170 8.9036 8.9036 11.5907 11.5907 k = 0.0000 0.5000 0.2560 ( 2096 PWs) bands (ev): 0.4328 0.4328 3.3929 3.3929 5.0751 5.0751 7.5230 7.5230 7.9236 7.9236 8.1474 8.1474 8.3956 8.3956 8.8845 8.8845 11.6336 11.6336 k = 0.0000 0.5000 0.2662 ( 2092 PWs) bands (ev): 0.4177 0.4177 3.4214 3.4214 5.0600 5.0600 7.5364 7.5364 7.9528 7.9528 8.1644 8.1644 8.3771 8.3771 8.8679 8.8679 11.6713 11.6714 k = 0.0000 0.5000 0.2765 ( 2092 PWs) bands (ev): 0.4049 0.4049 3.4458 3.4458 5.0472 5.0472 7.5480 7.5480 7.9786 7.9786 8.1787 8.1787 8.3614 8.3614 8.8538 8.8538 11.7037 11.7037 k = 0.0000 0.5000 0.2867 ( 2096 PWs) bands (ev): 0.3943 0.3943 3.4660 3.4660 5.0366 5.0366 7.5578 7.5578 8.0006 8.0006 8.1901 8.1901 8.3485 8.3485 8.8423 8.8423 11.7305 11.7305 k = 0.0000 0.5000 0.2970 ( 2092 PWs) bands (ev): 0.3861 0.3861 3.4819 3.4819 5.0283 5.0283 7.5655 7.5655 8.0184 8.0184 8.1988 8.1988 8.3384 8.3384 8.8332 8.8332 11.7515 11.7516 k = 0.0000 0.5000 0.3072 ( 2100 PWs) bands (ev): 0.3801 0.3801 3.4934 3.4934 5.0224 5.0224 7.5710 7.5710 8.0314 8.0314 8.2049 8.2049 8.3312 8.3312 8.8268 8.8268 11.7667 11.7667 k = 0.0000 0.5000 0.3174 ( 2110 PWs) bands (ev): 0.3766 0.3766 3.5003 3.5003 5.0189 5.0189 7.5744 7.5744 8.0393 8.0393 8.2085 8.2085 8.3268 8.3268 8.8229 8.8229 11.7758 11.7758 k = 0.0000 0.5000 0.3277 ( 2108 PWs) bands (ev): 0.3754 0.3754 3.5026 3.5026 5.0177 5.0177 7.5755 7.5755 8.0420 8.0420 8.2097 8.2097 8.3254 8.3254 8.8216 8.8216 11.7788 11.7788 k = 0.5000 0.5000-0.0000 ( 2116 PWs) bands (ev): 1.1211 1.1211 3.6110 3.6110 4.8744 4.8744 4.8760 4.8760 5.9241 5.9241 10.6509 10.6509 11.7469 11.7469 12.0988 12.0988 12.1134 12.1134 k = 0.5000 0.5000 0.0102 ( 2104 PWs) bands (ev): 1.1223 1.1223 3.6090 3.6090 4.8761 4.8761 4.8777 4.8777 5.9257 5.9257 10.6390 10.6390 11.7494 11.7494 12.0916 12.0916 12.1057 12.1057 k = 0.5000 0.5000 0.0205 ( 2104 PWs) bands (ev): 1.1258 1.1258 3.6028 3.6028 4.8811 4.8811 4.8827 4.8827 5.9303 5.9303 10.6043 10.6043 11.7571 11.7571 12.0699 12.0699 12.0826 12.0826 k = 0.5000 0.5000 0.0307 ( 2092 PWs) bands (ev): 1.1317 1.1317 3.5926 3.5926 4.8894 4.8894 4.8910 4.8910 5.9380 5.9380 10.5495 10.5495 11.7697 11.7697 12.0336 12.0336 12.0449 12.0449 k = 0.5000 0.5000 0.0410 ( 2088 PWs) bands (ev): 1.1399 1.1399 3.5785 3.5785 4.9010 4.9010 4.9026 4.9026 5.9488 5.9488 10.4779 10.4779 11.7868 11.7868 11.9831 11.9831 11.9938 11.9938 k = 0.5000 0.5000 0.0512 ( 2088 PWs) bands (ev): 1.1505 1.1505 3.5603 3.5603 4.9158 4.9158 4.9174 4.9174 5.9627 5.9627 10.3931 10.3931 11.8066 11.8066 11.9195 11.9195 11.9321 11.9321 k = 0.5000 0.5000 0.0614 ( 2104 PWs) bands (ev): 1.1633 1.1633 3.5384 3.5384 4.9338 4.9338 4.9354 4.9354 5.9796 5.9796 10.2982 10.2982 11.8132 11.8132 11.8441 11.8441 11.8771 11.8771 k = 0.5000 0.5000 0.0717 ( 2104 PWs) bands (ev): 1.1785 1.1785 3.5128 3.5128 4.9549 4.9549 4.9565 4.9565 5.9996 5.9996 10.1957 10.1957 11.7511 11.7511 11.7581 11.7581 11.8853 11.8853 k = 0.5000 0.5000 0.0819 ( 2104 PWs) bands (ev): 1.1959 1.1959 3.4836 3.4836 4.9791 4.9791 4.9807 4.9807 6.0226 6.0226 10.0877 10.0877 11.6591 11.6591 11.6631 11.6631 11.9193 11.9193 k = 0.5000 0.5000 0.0922 ( 2104 PWs) bands (ev): 1.2156 1.2156 3.4511 3.4511 5.0061 5.0061 5.0077 5.0077 6.0487 6.0487 9.9755 9.9755 11.5570 11.5570 11.5604 11.5604 11.9605 11.9605 k = 0.5000 0.5000 0.1024 ( 2104 PWs) bands (ev): 1.2376 1.2376 3.4153 3.4153 5.0360 5.0360 5.0376 5.0376 6.0778 6.0778 9.8605 9.8605 11.4481 11.4481 11.4514 11.4514 12.0069 12.0069 k = 0.5000 0.5000 0.1126 ( 2104 PWs) bands (ev): 1.2617 1.2617 3.3765 3.3765 5.0685 5.0685 5.0702 5.0702 6.1099 6.1099 9.7435 9.7435 11.3340 11.3340 11.3374 11.3374 12.0577 12.0577 k = 0.5000 0.5000 0.1229 ( 2104 PWs) bands (ev): 1.2880 1.2880 3.3348 3.3348 5.1036 5.1036 5.1052 5.1052 6.1451 6.1451 9.6253 9.6253 11.2161 11.2161 11.2197 11.2197 12.1127 12.1127 k = 0.5000 0.5000 0.1331 ( 2104 PWs) bands (ev): 1.3165 1.3165 3.2905 3.2905 5.1410 5.1410 5.1426 5.1426 6.1832 6.1832 9.5063 9.5063 11.0955 11.0955 11.0992 11.0992 12.1716 12.1716 k = 0.5000 0.5000 0.1434 ( 2104 PWs) bands (ev): 1.3471 1.3471 3.2437 3.2437 5.1805 5.1805 5.1821 5.1821 6.2243 6.2243 9.3872 9.3872 10.9734 10.9734 10.9772 10.9772 12.2341 12.2341 k = 0.5000 0.5000 0.1536 ( 2112 PWs) bands (ev): 1.3798 1.3798 3.1947 3.1947 5.2219 5.2219 5.2235 5.2235 6.2683 6.2683 9.2681 9.2681 10.8507 10.8507 10.8545 10.8545 12.3000 12.3000 k = 0.5000 0.5000 0.1638 ( 2104 PWs) bands (ev): 1.4145 1.4145 3.1436 3.1436 5.2649 5.2649 5.2665 5.2665 6.3152 6.3152 9.1495 9.1495 10.7284 10.7284 10.7321 10.7321 12.3690 12.3690 k = 0.5000 0.5000 0.1741 ( 2104 PWs) bands (ev): 1.4512 1.4512 3.0906 3.0906 5.3092 5.3092 5.3108 5.3108 6.3651 6.3651 9.0315 9.0315 10.6072 10.6072 10.6109 10.6109 12.4408 12.4408 k = 0.5000 0.5000 0.1843 ( 2104 PWs) bands (ev): 1.4898 1.4898 3.0360 3.0360 5.3545 5.3545 5.3561 5.3561 6.4178 6.4178 8.9144 8.9144 10.4882 10.4882 10.4917 10.4917 12.5153 12.5153 k = 0.5000 0.5000 0.1946 ( 2104 PWs) bands (ev): 1.5304 1.5304 2.9799 2.9799 5.4004 5.4004 5.4019 5.4019 6.4734 6.4734 8.7985 8.7985 10.3720 10.3720 10.3755 10.3755 12.5918 12.5918 k = 0.5000 0.5000 0.2048 ( 2096 PWs) bands (ev): 1.5727 1.5727 2.9226 2.9226 5.4465 5.4465 5.4479 5.4479 6.5319 6.5319 8.6837 8.6837 10.2596 10.2596 10.2629 10.2629 12.6700 12.6700 k = 0.5000 0.5000 0.2150 ( 2092 PWs) bands (ev): 1.6169 1.6169 2.8642 2.8642 5.4922 5.4922 5.4936 5.4936 6.5931 6.5931 8.5703 8.5703 10.1517 10.1517 10.1549 10.1549 12.7483 12.7483 k = 0.5000 0.5000 0.2253 ( 2100 PWs) bands (ev): 1.6627 1.6627 2.8048 2.8048 5.5371 5.5371 5.5384 5.5384 6.6571 6.6571 8.4584 8.4584 10.0492 10.0492 10.0522 10.0522 12.8219 12.8219 k = 0.5000 0.5000 0.2355 ( 2100 PWs) bands (ev): 1.7102 1.7102 2.7448 2.7448 5.5806 5.5806 5.5818 5.5818 6.7239 6.7239 8.3481 8.3481 9.9529 9.9529 9.9557 9.9557 12.8720 12.8720 k = 0.5000 0.5000 0.2458 ( 2108 PWs) bands (ev): 1.7593 1.7593 2.6842 2.6842 5.6221 5.6221 5.6232 5.6232 6.7934 6.7934 8.2396 8.2396 9.8637 9.8637 9.8662 9.8662 12.8891 12.8894 k = 0.5000 0.5000 0.2560 ( 2108 PWs) bands (ev): 1.8099 1.8099 2.6233 2.6233 5.6609 5.6609 5.6619 5.6619 6.8655 6.8655 8.1328 8.1328 9.7823 9.7823 9.7846 9.7846 12.8955 12.8994 k = 0.5000 0.5000 0.2662 ( 2108 PWs) bands (ev): 1.8619 1.8619 2.5621 2.5621 5.6964 5.6964 5.6973 5.6973 6.9403 6.9403 8.0279 8.0279 9.7097 9.7097 9.7117 9.7117 12.8979 12.8985 k = 0.5000 0.5000 0.2765 ( 2108 PWs) bands (ev): 1.9153 1.9153 2.5009 2.5009 5.7279 5.7279 5.7287 5.7287 7.0177 7.0177 7.9250 7.9250 9.6466 9.6466 9.6483 9.6483 12.8991 12.9013 k = 0.5000 0.5000 0.2867 ( 2092 PWs) bands (ev): 1.9699 1.9699 2.4398 2.4398 5.7547 5.7547 5.7554 5.7554 7.0976 7.0976 7.8241 7.8241 9.5938 9.5938 9.5952 9.5952 12.8997 12.9019 k = 0.5000 0.5000 0.2970 ( 2092 PWs) bands (ev): 2.0257 2.0257 2.3789 2.3789 5.7763 5.7763 5.7768 5.7768 7.1801 7.1801 7.7253 7.7253 9.5520 9.5520 9.5530 9.5530 12.9005 12.9008 k = 0.5000 0.5000 0.3072 ( 2096 PWs) bands (ev): 2.0825 2.0825 2.3184 2.3184 5.7922 5.7922 5.7925 5.7925 7.2651 7.2651 7.6287 7.6287 9.5217 9.5217 9.5224 9.5224 12.9011 12.9016 k = 0.5000 0.5000 0.3174 ( 2096 PWs) bands (ev): 2.1403 2.1403 2.2584 2.2584 5.8019 5.8019 5.8021 5.8021 7.3525 7.3525 7.5343 7.5343 9.5034 9.5034 9.5038 9.5038 12.9013 12.9015 k = 0.5000 0.5000 0.3277 ( 2096 PWs) bands (ev): 2.1990 2.1990 2.1990 2.1990 5.8052 5.8052 5.8052 5.8052 7.4422 7.4422 7.4423 7.4423 9.4974 9.4974 9.4974 9.4974 12.9013 12.9014 Writing output data file ZrH.save init_run : 0.04s CPU 0.13s WALL ( 1 calls) electrons : 57.68s CPU 59.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 57.67s CPU 59.09s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 439 calls) cegterg : 52.45s CPU 53.47s WALL ( 810 calls) Called by sum_band: Called by *egterg: h_psi : 27.59s CPU 29.29s WALL ( 12939 calls) s_psi : 0.20s CPU 0.20s WALL ( 12939 calls) g_psi : 0.05s CPU 0.08s WALL ( 11690 calls) cdiaghg : 24.62s CPU 23.99s WALL ( 12129 calls) cegterg:over : 1.51s CPU 1.52s WALL ( 11690 calls) cegterg:upda : 1.18s CPU 1.26s WALL ( 11690 calls) cegterg:last : 0.60s CPU 0.65s WALL ( 2195 calls) cdiaghg:chol : 1.32s CPU 1.31s WALL ( 12129 calls) cdiaghg:inve : 0.33s CPU 0.29s WALL ( 12129 calls) cdiaghg:para : 1.82s CPU 1.77s WALL ( 24258 calls) Called by h_psi: h_psi:vloc : 26.22s CPU 27.89s WALL ( 12939 calls) h_psi:vnl : 1.31s CPU 1.35s WALL ( 12939 calls) add_vuspsi : 0.51s CPU 0.50s WALL ( 12939 calls) General routines calbec : 0.77s CPU 0.82s WALL ( 12939 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.00s CPU 26.60s WALL ( 505824 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.09s WALL ( 878 calls) Parallel routines fft_scatter : 11.50s CPU 12.73s WALL ( 505847 calls) PWSCF : 1m 3.80s CPU 1m15.13s WALL This run was terminated on: 19:57:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=