Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:34:29 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./BaH2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 11 3 580 430 67 Max 15 12 4 587 448 74 Sum 1029 857 253 41973 31615 5023 bravais-lattice index = 14 lattice parameter (alat) = 8.3968 a.u. unit-cell volume = 751.7139 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.396778 celldm(2)= 1.000000 celldm(3)= 1.530815 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.558577 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.558577 0.829453 0.000000 ) a(3) = ( 0.000000 0.000000 1.530815 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.673428 -0.000000 ) b(2) = ( 0.000000 1.205614 -0.000000 ) b(3) = ( 0.000000 0.000000 0.653247 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients 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 Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7654076 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7654076 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 388 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 2) = ( 0.0065470 0.0123022 -0.0000000), wk = 0.0025773 k( 3) = ( 0.0130941 0.0246044 -0.0000000), wk = 0.0025773 k( 4) = ( 0.0196411 0.0369065 -0.0000000), wk = 0.0025773 k( 5) = ( 0.0261882 0.0492087 -0.0000000), wk = 0.0025773 k( 6) = ( 0.0327353 0.0615109 -0.0000000), wk = 0.0025773 k( 7) = ( 0.0392823 0.0738131 -0.0000000), wk = 0.0025773 k( 8) = ( 0.0458294 0.0861153 -0.0000000), wk = 0.0025773 k( 9) = ( 0.0523764 0.0984175 -0.0000000), wk = 0.0025773 k( 10) = ( 0.0589235 0.1107197 -0.0000000), wk = 0.0025773 k( 11) = ( 0.0654705 0.1230218 -0.0000000), wk = 0.0025773 k( 12) = ( 0.0720176 0.1353240 -0.0000000), wk = 0.0025773 k( 13) = ( 0.0785646 0.1476262 -0.0000000), wk = 0.0025773 k( 14) = ( 0.0851117 0.1599284 -0.0000000), wk = 0.0025773 k( 15) = ( 0.0916587 0.1722306 -0.0000000), wk = 0.0025773 k( 16) = ( 0.0982058 0.1845328 -0.0000000), wk = 0.0025773 k( 17) = ( 0.1047528 0.1968349 -0.0000000), wk = 0.0025773 k( 18) = ( 0.1112999 0.2091371 -0.0000000), wk = 0.0025773 k( 19) = ( 0.1178469 0.2214393 -0.0000000), wk = 0.0025773 k( 20) = ( 0.1243940 0.2337415 -0.0000000), wk = 0.0025773 k( 21) = ( 0.1309410 0.2460437 -0.0000000), wk = 0.0025773 k( 22) = ( 0.1374881 0.2583459 -0.0000000), wk = 0.0025773 k( 23) = ( 0.1440351 0.2706480 -0.0000000), wk = 0.0025773 k( 24) = ( 0.1505822 0.2829502 -0.0000000), wk = 0.0025773 k( 25) = ( 0.1571292 0.2952524 -0.0000000), wk = 0.0025773 k( 26) = ( 0.1636763 0.3075546 -0.0000000), wk = 0.0025773 k( 27) = ( 0.1702233 0.3198568 -0.0000000), wk = 0.0025773 k( 28) = ( 0.1767704 0.3321590 -0.0000000), wk = 0.0025773 k( 29) = ( 0.1833174 0.3444612 -0.0000000), wk = 0.0025773 k( 30) = ( 0.1898645 0.3567633 -0.0000000), wk = 0.0025773 k( 31) = ( 0.1964115 0.3690655 -0.0000000), wk = 0.0025773 k( 32) = ( 0.2029586 0.3813677 -0.0000000), wk = 0.0025773 k( 33) = ( 0.2095056 0.3936699 -0.0000000), wk = 0.0025773 k( 34) = ( 0.2160527 0.4059721 -0.0000000), wk = 0.0025773 k( 35) = ( 0.2225997 0.4182742 -0.0000000), wk = 0.0025773 k( 36) = ( 0.2291468 0.4305764 -0.0000000), wk = 0.0025773 k( 37) = ( 0.2356939 0.4428786 -0.0000000), wk = 0.0025773 k( 38) = ( 0.2422409 0.4551808 -0.0000000), wk = 0.0025773 k( 39) = ( 0.2487880 0.4674830 -0.0000000), wk = 0.0025773 k( 40) = ( 0.2553350 0.4797852 -0.0000000), wk = 0.0025773 k( 41) = ( 0.2618820 0.4920873 -0.0000000), wk = 0.0025773 k( 42) = ( 0.2684291 0.5043895 -0.0000000), wk = 0.0025773 k( 43) = ( 0.2749761 0.5166917 -0.0000000), wk = 0.0025773 k( 44) = ( 0.2815232 0.5289939 -0.0000000), wk = 0.0025773 k( 45) = ( 0.2880703 0.5412961 -0.0000000), wk = 0.0025773 k( 46) = ( 0.2946173 0.5535983 -0.0000000), wk = 0.0025773 k( 47) = ( 0.3011644 0.5659005 -0.0000000), wk = 0.0025773 k( 48) = ( 0.3077114 0.5782026 -0.0000000), wk = 0.0025773 k( 49) = ( 0.3142585 0.5905048 -0.0000000), wk = 0.0025773 k( 50) = ( 0.3208055 0.6028070 -0.0000000), wk = 0.0025773 k( 51) = ( 0.3208055 0.6028070 -0.0000000), wk = 0.0025773 k( 52) = ( 0.3068574 0.6028070 -0.0000000), wk = 0.0025773 k( 53) = ( 0.2929094 0.6028070 -0.0000000), wk = 0.0025773 k( 54) = ( 0.2789613 0.6028070 -0.0000000), wk = 0.0025773 k( 55) = ( 0.2650132 0.6028070 -0.0000000), wk = 0.0025773 k( 56) = ( 0.2510652 0.6028070 -0.0000000), wk = 0.0025773 k( 57) = ( 0.2371171 0.6028070 -0.0000000), wk = 0.0025773 k( 58) = ( 0.2231691 0.6028070 -0.0000000), wk = 0.0025773 k( 59) = ( 0.2092210 0.6028070 -0.0000000), wk = 0.0025773 k( 60) = ( 0.1952729 0.6028070 -0.0000000), wk = 0.0025773 k( 61) = ( 0.1813249 0.6028070 -0.0000000), wk = 0.0025773 k( 62) = ( 0.1673768 0.6028070 -0.0000000), wk = 0.0025773 k( 63) = ( 0.1534287 0.6028070 -0.0000000), wk = 0.0025773 k( 64) = ( 0.1394807 0.6028070 -0.0000000), wk = 0.0025773 k( 65) = ( 0.1255326 0.6028070 -0.0000000), wk = 0.0025773 k( 66) = ( 0.1115845 0.6028070 -0.0000000), wk = 0.0025773 k( 67) = ( 0.0976365 0.6028070 -0.0000000), wk = 0.0025773 k( 68) = ( 0.0836884 0.6028070 -0.0000000), wk = 0.0025773 k( 69) = ( 0.0697403 0.6028070 -0.0000000), wk = 0.0025773 k( 70) = ( 0.0557923 0.6028070 -0.0000000), wk = 0.0025773 k( 71) = ( 0.0418442 0.6028070 -0.0000000), wk = 0.0025773 k( 72) = ( 0.0278961 0.6028070 -0.0000000), wk = 0.0025773 k( 73) = ( 0.0139481 0.6028070 -0.0000000), wk = 0.0025773 k( 74) = ( 0.0000000 0.6028070 -0.0000000), wk = 0.0025773 k( 75) = ( 0.0000000 0.6028070 -0.0000000), wk = 0.0025773 k( 76) = ( 0.0000000 0.6028070 0.0136093), wk = 0.0025773 k( 77) = ( 0.0000000 0.6028070 0.0272186), wk = 0.0025773 k( 78) = ( 0.0000000 0.6028070 0.0408279), wk = 0.0025773 k( 79) = ( 0.0000000 0.6028070 0.0544372), wk = 0.0025773 k( 80) = ( 0.0000000 0.6028070 0.0680465), wk = 0.0025773 k( 81) = ( 0.0000000 0.6028070 0.0816558), wk = 0.0025773 k( 82) = ( 0.0000000 0.6028070 0.0952651), wk = 0.0025773 k( 83) = ( 0.0000000 0.6028070 0.1088745), wk = 0.0025773 k( 84) = ( 0.0000000 0.6028070 0.1224838), wk = 0.0025773 k( 85) = ( 0.0000000 0.6028070 0.1360931), wk = 0.0025773 k( 86) = ( 0.0000000 0.6028070 0.1497024), wk = 0.0025773 k( 87) = ( 0.0000000 0.6028070 0.1633117), wk = 0.0025773 k( 88) = ( 0.0000000 0.6028070 0.1769210), wk = 0.0025773 k( 89) = ( 0.0000000 0.6028070 0.1905303), wk = 0.0025773 k( 90) = ( 0.0000000 0.6028070 0.2041396), wk = 0.0025773 k( 91) = ( 0.0000000 0.6028070 0.2177489), wk = 0.0025773 k( 92) = ( 0.0000000 0.6028070 0.2313582), wk = 0.0025773 k( 93) = ( 0.0000000 0.6028070 0.2449675), wk = 0.0025773 k( 94) = ( 0.0000000 0.6028070 0.2585768), wk = 0.0025773 k( 95) = ( 0.0000000 0.6028070 0.2721861), wk = 0.0025773 k( 96) = ( 0.0000000 0.6028070 0.2857954), wk = 0.0025773 k( 97) = ( 0.0000000 0.6028070 0.2994047), wk = 0.0025773 k( 98) = ( 0.0000000 0.6028070 0.3130141), wk = 0.0025773 k( 99) = ( 0.0000000 0.6028070 0.3266234), wk = 0.0025773 k( 100) = ( 0.0000000 0.6028070 0.3266234), wk = 0.0025773 k( 101) = ( 0.0139481 0.6028070 0.3266234), wk = 0.0025773 k( 102) = ( 0.0278961 0.6028070 0.3266234), wk = 0.0025773 k( 103) = ( 0.0418442 0.6028070 0.3266234), wk = 0.0025773 k( 104) = ( 0.0557923 0.6028070 0.3266234), wk = 0.0025773 k( 105) = ( 0.0697403 0.6028070 0.3266234), wk = 0.0025773 k( 106) = ( 0.0836884 0.6028070 0.3266234), wk = 0.0025773 k( 107) = ( 0.0976365 0.6028070 0.3266234), wk = 0.0025773 k( 108) = ( 0.1115845 0.6028070 0.3266234), wk = 0.0025773 k( 109) = ( 0.1255326 0.6028070 0.3266234), wk = 0.0025773 k( 110) = ( 0.1394807 0.6028070 0.3266234), wk = 0.0025773 k( 111) = ( 0.1534287 0.6028070 0.3266234), wk = 0.0025773 k( 112) = ( 0.1673768 0.6028070 0.3266234), wk = 0.0025773 k( 113) = ( 0.1813249 0.6028070 0.3266234), wk = 0.0025773 k( 114) = ( 0.1952729 0.6028070 0.3266234), wk = 0.0025773 k( 115) = ( 0.2092210 0.6028070 0.3266234), wk = 0.0025773 k( 116) = ( 0.2231691 0.6028070 0.3266234), wk = 0.0025773 k( 117) = ( 0.2371171 0.6028070 0.3266234), wk = 0.0025773 k( 118) = ( 0.2510652 0.6028070 0.3266234), wk = 0.0025773 k( 119) = ( 0.2650132 0.6028070 0.3266234), wk = 0.0025773 k( 120) = ( 0.2789613 0.6028070 0.3266234), wk = 0.0025773 k( 121) = ( 0.2929094 0.6028070 0.3266234), wk = 0.0025773 k( 122) = ( 0.3068574 0.6028070 0.3266234), wk = 0.0025773 k( 123) = ( 0.3208055 0.6028070 0.3266234), wk = 0.0025773 k( 124) = ( 0.3208055 0.6028070 0.3266234), wk = 0.0025773 k( 125) = ( 0.3142585 0.5905048 0.3266234), wk = 0.0025773 k( 126) = ( 0.3077114 0.5782026 0.3266234), wk = 0.0025773 k( 127) = ( 0.3011644 0.5659005 0.3266234), wk = 0.0025773 k( 128) = ( 0.2946173 0.5535983 0.3266234), wk = 0.0025773 k( 129) = ( 0.2880703 0.5412961 0.3266234), wk = 0.0025773 k( 130) = ( 0.2815232 0.5289939 0.3266234), wk = 0.0025773 k( 131) = ( 0.2749761 0.5166917 0.3266234), wk = 0.0025773 k( 132) = ( 0.2684291 0.5043895 0.3266234), wk = 0.0025773 k( 133) = ( 0.2618820 0.4920873 0.3266234), wk = 0.0025773 k( 134) = ( 0.2553350 0.4797852 0.3266234), wk = 0.0025773 k( 135) = ( 0.2487880 0.4674830 0.3266234), wk = 0.0025773 k( 136) = ( 0.2422409 0.4551808 0.3266234), wk = 0.0025773 k( 137) = ( 0.2356939 0.4428786 0.3266234), wk = 0.0025773 k( 138) = ( 0.2291468 0.4305764 0.3266234), wk = 0.0025773 k( 139) = ( 0.2225997 0.4182742 0.3266234), wk = 0.0025773 k( 140) = ( 0.2160527 0.4059721 0.3266234), wk = 0.0025773 k( 141) = ( 0.2095056 0.3936699 0.3266234), wk = 0.0025773 k( 142) = ( 0.2029586 0.3813677 0.3266234), wk = 0.0025773 k( 143) = ( 0.1964115 0.3690655 0.3266234), wk = 0.0025773 k( 144) = ( 0.1898645 0.3567633 0.3266234), wk = 0.0025773 k( 145) = ( 0.1833174 0.3444612 0.3266234), wk = 0.0025773 k( 146) = ( 0.1767704 0.3321590 0.3266234), wk = 0.0025773 k( 147) = ( 0.1702233 0.3198568 0.3266234), wk = 0.0025773 k( 148) = ( 0.1636763 0.3075546 0.3266234), wk = 0.0025773 k( 149) = ( 0.1571292 0.2952524 0.3266234), wk = 0.0025773 k( 150) = ( 0.1505822 0.2829502 0.3266234), wk = 0.0025773 k( 151) = ( 0.1440351 0.2706480 0.3266234), wk = 0.0025773 k( 152) = ( 0.1374881 0.2583459 0.3266234), wk = 0.0025773 k( 153) = ( 0.1309410 0.2460437 0.3266234), wk = 0.0025773 k( 154) = ( 0.1243940 0.2337415 0.3266234), wk = 0.0025773 k( 155) = ( 0.1178469 0.2214393 0.3266234), wk = 0.0025773 k( 156) = ( 0.1112999 0.2091371 0.3266234), wk = 0.0025773 k( 157) = ( 0.1047528 0.1968349 0.3266234), wk = 0.0025773 k( 158) = ( 0.0982058 0.1845328 0.3266234), wk = 0.0025773 k( 159) = ( 0.0916587 0.1722306 0.3266234), wk = 0.0025773 k( 160) = ( 0.0851117 0.1599284 0.3266234), wk = 0.0025773 k( 161) = ( 0.0785646 0.1476262 0.3266234), wk = 0.0025773 k( 162) = ( 0.0720176 0.1353240 0.3266234), wk = 0.0025773 k( 163) = ( 0.0654705 0.1230218 0.3266234), wk = 0.0025773 k( 164) = ( 0.0589235 0.1107197 0.3266234), wk = 0.0025773 k( 165) = ( 0.0523764 0.0984175 0.3266234), wk = 0.0025773 k( 166) = ( 0.0458294 0.0861153 0.3266234), wk = 0.0025773 k( 167) = ( 0.0392823 0.0738131 0.3266234), wk = 0.0025773 k( 168) = ( 0.0327353 0.0615109 0.3266234), wk = 0.0025773 k( 169) = ( 0.0261882 0.0492087 0.3266234), wk = 0.0025773 k( 170) = ( 0.0196411 0.0369065 0.3266234), wk = 0.0025773 k( 171) = ( 0.0130941 0.0246044 0.3266234), wk = 0.0025773 k( 172) = ( 0.0065470 0.0123022 0.3266234), wk = 0.0025773 k( 173) = ( 0.0000000 0.0000000 0.3266234), wk = 0.0025773 k( 174) = ( 0.0000000 0.0000000 0.3266234), wk = 0.0025773 k( 175) = ( 0.0000000 0.0000000 0.3130141), wk = 0.0025773 k( 176) = ( 0.0000000 0.0000000 0.2994047), wk = 0.0025773 k( 177) = ( 0.0000000 0.0000000 0.2857954), wk = 0.0025773 k( 178) = ( 0.0000000 0.0000000 0.2721861), wk = 0.0025773 k( 179) = ( 0.0000000 0.0000000 0.2585768), wk = 0.0025773 k( 180) = ( 0.0000000 0.0000000 0.2449675), wk = 0.0025773 k( 181) = ( 0.0000000 0.0000000 0.2313582), wk = 0.0025773 k( 182) = ( 0.0000000 0.0000000 0.2177489), wk = 0.0025773 k( 183) = ( 0.0000000 0.0000000 0.2041396), wk = 0.0025773 k( 184) = ( 0.0000000 0.0000000 0.1905303), wk = 0.0025773 k( 185) = ( 0.0000000 0.0000000 0.1769210), wk = 0.0025773 k( 186) = ( 0.0000000 0.0000000 0.1633117), wk = 0.0025773 k( 187) = ( 0.0000000 0.0000000 0.1497024), wk = 0.0025773 k( 188) = ( 0.0000000 0.0000000 0.1360931), wk = 0.0025773 k( 189) = ( 0.0000000 0.0000000 0.1224838), wk = 0.0025773 k( 190) = ( 0.0000000 0.0000000 0.1088745), wk = 0.0025773 k( 191) = ( 0.0000000 0.0000000 0.0952651), wk = 0.0025773 k( 192) = ( 0.0000000 0.0000000 0.0816558), wk = 0.0025773 k( 193) = ( 0.0000000 0.0000000 0.0680465), wk = 0.0025773 k( 194) = ( 0.0000000 0.0000000 0.0544372), wk = 0.0025773 k( 195) = ( 0.0000000 0.0000000 0.0408279), wk = 0.0025773 k( 196) = ( 0.0000000 0.0000000 0.0272186), wk = 0.0025773 k( 197) = ( 0.0000000 0.0000000 0.0136093), wk = 0.0025773 k( 198) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 199) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 200) = ( -0.0121951 0.0064901 0.0000000), wk = 0.0025773 k( 201) = ( -0.0243902 0.0129801 0.0000000), wk = 0.0025773 k( 202) = ( -0.0365854 0.0194702 0.0000000), wk = 0.0025773 k( 203) = ( -0.0487805 0.0259603 0.0000000), wk = 0.0025773 k( 204) = ( -0.0609756 0.0324504 0.0000000), wk = 0.0025773 k( 205) = ( -0.0731707 0.0389404 0.0000000), wk = 0.0025773 k( 206) = ( -0.0853658 0.0454305 0.0000000), wk = 0.0025773 k( 207) = ( -0.0975610 0.0519206 0.0000000), wk = 0.0025773 k( 208) = ( -0.1097561 0.0584107 0.0000000), wk = 0.0025773 k( 209) = ( -0.1219512 0.0649007 0.0000000), wk = 0.0025773 k( 210) = ( -0.1341463 0.0713908 0.0000000), wk = 0.0025773 k( 211) = ( -0.1463415 0.0778809 0.0000000), wk = 0.0025773 k( 212) = ( -0.1585366 0.0843710 0.0000000), wk = 0.0025773 k( 213) = ( -0.1707317 0.0908610 0.0000000), wk = 0.0025773 k( 214) = ( -0.1829268 0.0973511 0.0000000), wk = 0.0025773 k( 215) = ( -0.1951219 0.1038412 0.0000000), wk = 0.0025773 k( 216) = ( -0.2073171 0.1103313 0.0000000), wk = 0.0025773 k( 217) = ( -0.2195122 0.1168213 0.0000000), wk = 0.0025773 k( 218) = ( -0.2317073 0.1233114 0.0000000), wk = 0.0025773 k( 219) = ( -0.2439024 0.1298015 0.0000000), wk = 0.0025773 k( 220) = ( -0.2560976 0.1362916 0.0000000), wk = 0.0025773 k( 221) = ( -0.2682927 0.1427816 0.0000000), wk = 0.0025773 k( 222) = ( -0.2804878 0.1492717 0.0000000), wk = 0.0025773 k( 223) = ( -0.2926829 0.1557618 0.0000000), wk = 0.0025773 k( 224) = ( -0.3048781 0.1622519 0.0000000), wk = 0.0025773 k( 225) = ( -0.3170732 0.1687419 0.0000000), wk = 0.0025773 k( 226) = ( -0.3292683 0.1752320 0.0000000), wk = 0.0025773 k( 227) = ( -0.3414634 0.1817221 0.0000000), wk = 0.0025773 k( 228) = ( -0.3536585 0.1882122 0.0000000), wk = 0.0025773 k( 229) = ( -0.3658537 0.1947022 0.0000000), wk = 0.0025773 k( 230) = ( -0.3780488 0.2011923 0.0000000), wk = 0.0025773 k( 231) = ( -0.3902439 0.2076824 0.0000000), wk = 0.0025773 k( 232) = ( -0.4024390 0.2141725 0.0000000), wk = 0.0025773 k( 233) = ( -0.4146341 0.2206625 0.0000000), wk = 0.0025773 k( 234) = ( -0.4268293 0.2271526 0.0000000), wk = 0.0025773 k( 235) = ( -0.4390244 0.2336427 0.0000000), wk = 0.0025773 k( 236) = ( -0.4512195 0.2401328 0.0000000), wk = 0.0025773 k( 237) = ( -0.4634146 0.2466228 0.0000000), wk = 0.0025773 k( 238) = ( -0.4756098 0.2531129 0.0000000), wk = 0.0025773 k( 239) = ( -0.4878049 0.2596030 0.0000000), wk = 0.0025773 k( 240) = ( -0.5000000 0.2660931 0.0000000), wk = 0.0025773 k( 241) = ( -0.5000000 0.2660931 0.0000000), wk = 0.0025773 k( 242) = ( -0.4933632 0.2785639 -0.0000000), wk = 0.0025773 k( 243) = ( -0.4867263 0.2910348 -0.0000000), wk = 0.0025773 k( 244) = ( -0.4800895 0.3035057 -0.0000000), wk = 0.0025773 k( 245) = ( -0.4734527 0.3159766 -0.0000000), wk = 0.0025773 k( 246) = ( -0.4668158 0.3284475 -0.0000000), wk = 0.0025773 k( 247) = ( -0.4601790 0.3409184 -0.0000000), wk = 0.0025773 k( 248) = ( -0.4535422 0.3533893 -0.0000000), wk = 0.0025773 k( 249) = ( -0.4469053 0.3658601 -0.0000000), wk = 0.0025773 k( 250) = ( -0.4402685 0.3783310 -0.0000000), wk = 0.0025773 k( 251) = ( -0.4336317 0.3908019 -0.0000000), wk = 0.0025773 k( 252) = ( -0.4269948 0.4032728 -0.0000000), wk = 0.0025773 k( 253) = ( -0.4203580 0.4157437 -0.0000000), wk = 0.0025773 k( 254) = ( -0.4137212 0.4282146 -0.0000000), wk = 0.0025773 k( 255) = ( -0.4070843 0.4406855 -0.0000000), wk = 0.0025773 k( 256) = ( -0.4004475 0.4531564 -0.0000000), wk = 0.0025773 k( 257) = ( -0.3938107 0.4656273 -0.0000000), wk = 0.0025773 k( 258) = ( -0.3871738 0.4780981 -0.0000000), wk = 0.0025773 k( 259) = ( -0.3805370 0.4905690 -0.0000000), wk = 0.0025773 k( 260) = ( -0.3739002 0.5030399 -0.0000000), wk = 0.0025773 k( 261) = ( -0.3672633 0.5155108 -0.0000000), wk = 0.0025773 k( 262) = ( -0.3606265 0.5279817 -0.0000000), wk = 0.0025773 k( 263) = ( -0.3539897 0.5404526 -0.0000000), wk = 0.0025773 k( 264) = ( -0.3473528 0.5529235 -0.0000000), wk = 0.0025773 k( 265) = ( -0.3407160 0.5653943 -0.0000000), wk = 0.0025773 k( 266) = ( -0.3340792 0.5778652 -0.0000000), wk = 0.0025773 k( 267) = ( -0.3274423 0.5903361 -0.0000000), wk = 0.0025773 k( 268) = ( -0.3208055 0.6028070 -0.0000000), wk = 0.0025773 k( 269) = ( -0.3208055 0.6028070 -0.0000000), wk = 0.0025773 k( 270) = ( -0.3208055 0.6028070 0.0136093), wk = 0.0025773 k( 271) = ( -0.3208055 0.6028070 0.0272186), wk = 0.0025773 k( 272) = ( -0.3208055 0.6028070 0.0408279), wk = 0.0025773 k( 273) = ( -0.3208055 0.6028070 0.0544372), wk = 0.0025773 k( 274) = ( -0.3208055 0.6028070 0.0680465), wk = 0.0025773 k( 275) = ( -0.3208055 0.6028070 0.0816558), wk = 0.0025773 k( 276) = ( -0.3208055 0.6028070 0.0952651), wk = 0.0025773 k( 277) = ( -0.3208055 0.6028070 0.1088745), wk = 0.0025773 k( 278) = ( -0.3208055 0.6028070 0.1224838), wk = 0.0025773 k( 279) = ( -0.3208055 0.6028070 0.1360931), wk = 0.0025773 k( 280) = ( -0.3208055 0.6028070 0.1497024), wk = 0.0025773 k( 281) = ( -0.3208055 0.6028070 0.1633117), wk = 0.0025773 k( 282) = ( -0.3208055 0.6028070 0.1769210), wk = 0.0025773 k( 283) = ( -0.3208055 0.6028070 0.1905303), wk = 0.0025773 k( 284) = ( -0.3208055 0.6028070 0.2041396), wk = 0.0025773 k( 285) = ( -0.3208055 0.6028070 0.2177489), wk = 0.0025773 k( 286) = ( -0.3208055 0.6028070 0.2313582), wk = 0.0025773 k( 287) = ( -0.3208055 0.6028070 0.2449675), wk = 0.0025773 k( 288) = ( -0.3208055 0.6028070 0.2585768), wk = 0.0025773 k( 289) = ( -0.3208055 0.6028070 0.2721861), wk = 0.0025773 k( 290) = ( -0.3208055 0.6028070 0.2857954), wk = 0.0025773 k( 291) = ( -0.3208055 0.6028070 0.2994047), wk = 0.0025773 k( 292) = ( -0.3208055 0.6028070 0.3130141), wk = 0.0025773 k( 293) = ( -0.3208055 0.6028070 0.3266234), wk = 0.0025773 k( 294) = ( -0.3208055 0.6028070 0.3266234), wk = 0.0025773 k( 295) = ( -0.3274423 0.5903361 0.3266234), wk = 0.0025773 k( 296) = ( -0.3340792 0.5778652 0.3266234), wk = 0.0025773 k( 297) = ( -0.3407160 0.5653943 0.3266234), wk = 0.0025773 k( 298) = ( -0.3473528 0.5529235 0.3266234), wk = 0.0025773 k( 299) = ( -0.3539897 0.5404526 0.3266234), wk = 0.0025773 k( 300) = ( -0.3606265 0.5279817 0.3266234), wk = 0.0025773 k( 301) = ( -0.3672633 0.5155108 0.3266234), wk = 0.0025773 k( 302) = ( -0.3739002 0.5030399 0.3266234), wk = 0.0025773 k( 303) = ( -0.3805370 0.4905690 0.3266234), wk = 0.0025773 k( 304) = ( -0.3871738 0.4780981 0.3266234), wk = 0.0025773 k( 305) = ( -0.3938107 0.4656273 0.3266234), wk = 0.0025773 k( 306) = ( -0.4004475 0.4531564 0.3266234), wk = 0.0025773 k( 307) = ( -0.4070843 0.4406855 0.3266234), wk = 0.0025773 k( 308) = ( -0.4137212 0.4282146 0.3266234), wk = 0.0025773 k( 309) = ( -0.4203580 0.4157437 0.3266234), wk = 0.0025773 k( 310) = ( -0.4269948 0.4032728 0.3266234), wk = 0.0025773 k( 311) = ( -0.4336317 0.3908019 0.3266234), wk = 0.0025773 k( 312) = ( -0.4402685 0.3783310 0.3266234), wk = 0.0025773 k( 313) = ( -0.4469053 0.3658601 0.3266234), wk = 0.0025773 k( 314) = ( -0.4535422 0.3533893 0.3266234), wk = 0.0025773 k( 315) = ( -0.4601790 0.3409184 0.3266234), wk = 0.0025773 k( 316) = ( -0.4668158 0.3284475 0.3266234), wk = 0.0025773 k( 317) = ( -0.4734527 0.3159766 0.3266234), wk = 0.0025773 k( 318) = ( -0.4800895 0.3035057 0.3266234), wk = 0.0025773 k( 319) = ( -0.4867263 0.2910348 0.3266234), wk = 0.0025773 k( 320) = ( -0.4933632 0.2785639 0.3266234), wk = 0.0025773 k( 321) = ( -0.5000000 0.2660931 0.3266234), wk = 0.0025773 k( 322) = ( -0.5000000 0.2660931 0.3266234), wk = 0.0025773 k( 323) = ( -0.5000000 0.2660931 0.3130141), wk = 0.0025773 k( 324) = ( -0.5000000 0.2660931 0.2994047), wk = 0.0025773 k( 325) = ( -0.5000000 0.2660931 0.2857954), wk = 0.0025773 k( 326) = ( -0.5000000 0.2660931 0.2721861), wk = 0.0025773 k( 327) = ( -0.5000000 0.2660931 0.2585768), wk = 0.0025773 k( 328) = ( -0.5000000 0.2660931 0.2449675), wk = 0.0025773 k( 329) = ( -0.5000000 0.2660931 0.2313582), wk = 0.0025773 k( 330) = ( -0.5000000 0.2660931 0.2177489), wk = 0.0025773 k( 331) = ( -0.5000000 0.2660931 0.2041396), wk = 0.0025773 k( 332) = ( -0.5000000 0.2660931 0.1905303), wk = 0.0025773 k( 333) = ( -0.5000000 0.2660931 0.1769210), wk = 0.0025773 k( 334) = ( -0.5000000 0.2660931 0.1633117), wk = 0.0025773 k( 335) = ( -0.5000000 0.2660931 0.1497024), wk = 0.0025773 k( 336) = ( -0.5000000 0.2660931 0.1360931), wk = 0.0025773 k( 337) = ( -0.5000000 0.2660931 0.1224838), wk = 0.0025773 k( 338) = ( -0.5000000 0.2660931 0.1088745), wk = 0.0025773 k( 339) = ( -0.5000000 0.2660931 0.0952651), wk = 0.0025773 k( 340) = ( -0.5000000 0.2660931 0.0816558), wk = 0.0025773 k( 341) = ( -0.5000000 0.2660931 0.0680465), wk = 0.0025773 k( 342) = ( -0.5000000 0.2660931 0.0544372), wk = 0.0025773 k( 343) = ( -0.5000000 0.2660931 0.0408279), wk = 0.0025773 k( 344) = ( -0.5000000 0.2660931 0.0272186), wk = 0.0025773 k( 345) = ( -0.5000000 0.2660931 0.0136093), wk = 0.0025773 k( 346) = ( -0.5000000 0.2660931 0.0000000), wk = 0.0025773 k( 347) = ( 0.0000000 0.0000000 0.3266234), wk = 0.0025773 k( 348) = ( -0.0121951 0.0064901 0.3266234), wk = 0.0025773 k( 349) = ( -0.0243902 0.0129801 0.3266234), wk = 0.0025773 k( 350) = ( -0.0365854 0.0194702 0.3266234), wk = 0.0025773 k( 351) = ( -0.0487805 0.0259603 0.3266234), wk = 0.0025773 k( 352) = ( -0.0609756 0.0324504 0.3266234), wk = 0.0025773 k( 353) = ( -0.0731707 0.0389404 0.3266234), wk = 0.0025773 k( 354) = ( -0.0853658 0.0454305 0.3266234), wk = 0.0025773 k( 355) = ( -0.0975610 0.0519206 0.3266234), wk = 0.0025773 k( 356) = ( -0.1097561 0.0584107 0.3266234), wk = 0.0025773 k( 357) = ( -0.1219512 0.0649007 0.3266234), wk = 0.0025773 k( 358) = ( -0.1341463 0.0713908 0.3266234), wk = 0.0025773 k( 359) = ( -0.1463415 0.0778809 0.3266234), wk = 0.0025773 k( 360) = ( -0.1585366 0.0843710 0.3266234), wk = 0.0025773 k( 361) = ( -0.1707317 0.0908610 0.3266234), wk = 0.0025773 k( 362) = ( -0.1829268 0.0973511 0.3266234), wk = 0.0025773 k( 363) = ( -0.1951219 0.1038412 0.3266234), wk = 0.0025773 k( 364) = ( -0.2073171 0.1103313 0.3266234), wk = 0.0025773 k( 365) = ( -0.2195122 0.1168213 0.3266234), wk = 0.0025773 k( 366) = ( -0.2317073 0.1233114 0.3266234), wk = 0.0025773 k( 367) = ( -0.2439024 0.1298015 0.3266234), wk = 0.0025773 k( 368) = ( -0.2560976 0.1362916 0.3266234), wk = 0.0025773 k( 369) = ( -0.2682927 0.1427816 0.3266234), wk = 0.0025773 k( 370) = ( -0.2804878 0.1492717 0.3266234), wk = 0.0025773 k( 371) = ( -0.2926829 0.1557618 0.3266234), wk = 0.0025773 k( 372) = ( -0.3048781 0.1622519 0.3266234), wk = 0.0025773 k( 373) = ( -0.3170732 0.1687419 0.3266234), wk = 0.0025773 k( 374) = ( -0.3292683 0.1752320 0.3266234), wk = 0.0025773 k( 375) = ( -0.3414634 0.1817221 0.3266234), wk = 0.0025773 k( 376) = ( -0.3536585 0.1882122 0.3266234), wk = 0.0025773 k( 377) = ( -0.3658537 0.1947022 0.3266234), wk = 0.0025773 k( 378) = ( -0.3780488 0.2011923 0.3266234), wk = 0.0025773 k( 379) = ( -0.3902439 0.2076824 0.3266234), wk = 0.0025773 k( 380) = ( -0.4024390 0.2141725 0.3266234), wk = 0.0025773 k( 381) = ( -0.4146341 0.2206625 0.3266234), wk = 0.0025773 k( 382) = ( -0.4268293 0.2271526 0.3266234), wk = 0.0025773 k( 383) = ( -0.4390244 0.2336427 0.3266234), wk = 0.0025773 k( 384) = ( -0.4512195 0.2401328 0.3266234), wk = 0.0025773 k( 385) = ( -0.4634146 0.2466228 0.3266234), wk = 0.0025773 k( 386) = ( -0.4756098 0.2531129 0.3266234), wk = 0.0025773 k( 387) = ( -0.4878049 0.2596030 0.3266234), wk = 0.0025773 k( 388) = ( -0.5000000 0.2660931 0.3266234), wk = 0.0025773 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 2) = ( 0.0065470 0.0065470 -0.0000000), wk = 0.0025773 k( 3) = ( 0.0130941 0.0130941 -0.0000000), wk = 0.0025773 k( 4) = ( 0.0196411 0.0196411 -0.0000000), wk = 0.0025773 k( 5) = ( 0.0261882 0.0261882 -0.0000000), wk = 0.0025773 k( 6) = ( 0.0327353 0.0327353 -0.0000000), wk = 0.0025773 k( 7) = ( 0.0392823 0.0392823 0.0000000), wk = 0.0025773 k( 8) = ( 0.0458294 0.0458294 -0.0000000), wk = 0.0025773 k( 9) = ( 0.0523764 0.0523764 -0.0000000), wk = 0.0025773 k( 10) = ( 0.0589235 0.0589235 -0.0000000), wk = 0.0025773 k( 11) = ( 0.0654705 0.0654705 0.0000000), wk = 0.0025773 k( 12) = ( 0.0720176 0.0720176 -0.0000000), wk = 0.0025773 k( 13) = ( 0.0785646 0.0785646 0.0000000), wk = 0.0025773 k( 14) = ( 0.0851117 0.0851117 -0.0000000), wk = 0.0025773 k( 15) = ( 0.0916587 0.0916587 -0.0000000), wk = 0.0025773 k( 16) = ( 0.0982058 0.0982058 -0.0000000), wk = 0.0025773 k( 17) = ( 0.1047528 0.1047528 -0.0000000), wk = 0.0025773 k( 18) = ( 0.1112999 0.1112999 0.0000000), wk = 0.0025773 k( 19) = ( 0.1178469 0.1178469 -0.0000000), wk = 0.0025773 k( 20) = ( 0.1243940 0.1243940 -0.0000000), wk = 0.0025773 k( 21) = ( 0.1309410 0.1309410 0.0000000), wk = 0.0025773 k( 22) = ( 0.1374881 0.1374881 -0.0000000), wk = 0.0025773 k( 23) = ( 0.1440351 0.1440351 -0.0000000), wk = 0.0025773 k( 24) = ( 0.1505822 0.1505822 -0.0000000), wk = 0.0025773 k( 25) = ( 0.1571292 0.1571292 -0.0000000), wk = 0.0025773 k( 26) = ( 0.1636763 0.1636763 -0.0000000), wk = 0.0025773 k( 27) = ( 0.1702233 0.1702233 -0.0000000), wk = 0.0025773 k( 28) = ( 0.1767704 0.1767704 -0.0000000), wk = 0.0025773 k( 29) = ( 0.1833174 0.1833174 -0.0000000), wk = 0.0025773 k( 30) = ( 0.1898645 0.1898645 -0.0000000), wk = 0.0025773 k( 31) = ( 0.1964115 0.1964115 -0.0000000), wk = 0.0025773 k( 32) = ( 0.2029586 0.2029586 -0.0000000), wk = 0.0025773 k( 33) = ( 0.2095056 0.2095056 -0.0000000), wk = 0.0025773 k( 34) = ( 0.2160527 0.2160527 -0.0000000), wk = 0.0025773 k( 35) = ( 0.2225997 0.2225997 0.0000000), wk = 0.0025773 k( 36) = ( 0.2291468 0.2291468 -0.0000000), wk = 0.0025773 k( 37) = ( 0.2356939 0.2356938 0.0000000), wk = 0.0025773 k( 38) = ( 0.2422409 0.2422409 -0.0000000), wk = 0.0025773 k( 39) = ( 0.2487880 0.2487879 0.0000000), wk = 0.0025773 k( 40) = ( 0.2553350 0.2553350 -0.0000000), wk = 0.0025773 k( 41) = ( 0.2618820 0.2618820 0.0000000), wk = 0.0025773 k( 42) = ( 0.2684291 0.2684291 0.0000000), wk = 0.0025773 k( 43) = ( 0.2749761 0.2749761 -0.0000000), wk = 0.0025773 k( 44) = ( 0.2815232 0.2815232 -0.0000000), wk = 0.0025773 k( 45) = ( 0.2880703 0.2880703 -0.0000000), wk = 0.0025773 k( 46) = ( 0.2946173 0.2946173 0.0000000), wk = 0.0025773 k( 47) = ( 0.3011644 0.3011644 -0.0000000), wk = 0.0025773 k( 48) = ( 0.3077114 0.3077114 0.0000000), wk = 0.0025773 k( 49) = ( 0.3142585 0.3142585 -0.0000000), wk = 0.0025773 k( 50) = ( 0.3208055 0.3208055 -0.0000000), wk = 0.0025773 k( 51) = ( 0.3208055 0.3208055 -0.0000000), wk = 0.0025773 k( 52) = ( 0.3068574 0.3285966 0.0000000), wk = 0.0025773 k( 53) = ( 0.2929094 0.3363876 -0.0000000), wk = 0.0025773 k( 54) = ( 0.2789613 0.3441787 -0.0000000), wk = 0.0025773 k( 55) = ( 0.2650132 0.3519698 -0.0000000), wk = 0.0025773 k( 56) = ( 0.2510652 0.3597608 -0.0000000), wk = 0.0025773 k( 57) = ( 0.2371171 0.3675519 -0.0000000), wk = 0.0025773 k( 58) = ( 0.2231691 0.3753430 0.0000000), wk = 0.0025773 k( 59) = ( 0.2092210 0.3831340 0.0000000), wk = 0.0025773 k( 60) = ( 0.1952729 0.3909251 -0.0000000), wk = 0.0025773 k( 61) = ( 0.1813249 0.3987162 -0.0000000), wk = 0.0025773 k( 62) = ( 0.1673768 0.4065072 -0.0000000), wk = 0.0025773 k( 63) = ( 0.1534287 0.4142983 -0.0000000), wk = 0.0025773 k( 64) = ( 0.1394807 0.4220893 -0.0000000), wk = 0.0025773 k( 65) = ( 0.1255326 0.4298804 -0.0000000), wk = 0.0025773 k( 66) = ( 0.1115845 0.4376715 -0.0000000), wk = 0.0025773 k( 67) = ( 0.0976365 0.4454626 -0.0000000), wk = 0.0025773 k( 68) = ( 0.0836884 0.4532536 -0.0000000), wk = 0.0025773 k( 69) = ( 0.0697403 0.4610447 -0.0000000), wk = 0.0025773 k( 70) = ( 0.0557923 0.4688357 0.0000000), wk = 0.0025773 k( 71) = ( 0.0418442 0.4766268 -0.0000000), wk = 0.0025773 k( 72) = ( 0.0278961 0.4844179 0.0000000), wk = 0.0025773 k( 73) = ( 0.0139481 0.4922089 -0.0000000), wk = 0.0025773 k( 74) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025773 k( 75) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025773 k( 76) = ( 0.0000000 0.5000000 0.0208333), wk = 0.0025773 k( 77) = ( 0.0000000 0.5000000 0.0416667), wk = 0.0025773 k( 78) = ( 0.0000000 0.5000000 0.0625000), wk = 0.0025773 k( 79) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0025773 k( 80) = ( 0.0000000 0.5000000 0.1041667), wk = 0.0025773 k( 81) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0025773 k( 82) = ( 0.0000000 0.5000000 0.1458333), wk = 0.0025773 k( 83) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0025773 k( 84) = ( 0.0000000 0.5000000 0.1875000), wk = 0.0025773 k( 85) = ( 0.0000000 0.5000000 0.2083333), wk = 0.0025773 k( 86) = ( 0.0000000 0.5000000 0.2291667), wk = 0.0025773 k( 87) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0025773 k( 88) = ( 0.0000000 0.5000000 0.2708333), wk = 0.0025773 k( 89) = ( 0.0000000 0.5000000 0.2916667), wk = 0.0025773 k( 90) = ( 0.0000000 0.5000000 0.3125000), wk = 0.0025773 k( 91) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0025773 k( 92) = ( 0.0000000 0.5000000 0.3541667), wk = 0.0025773 k( 93) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0025773 k( 94) = ( 0.0000000 0.5000000 0.3958333), wk = 0.0025773 k( 95) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0025773 k( 96) = ( 0.0000000 0.5000000 0.4375000), wk = 0.0025773 k( 97) = ( 0.0000000 0.5000000 0.4583333), wk = 0.0025773 k( 98) = ( 0.0000000 0.5000000 0.4791667), wk = 0.0025773 k( 99) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025773 k( 100) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025773 k( 101) = ( 0.0139481 0.4922089 0.5000000), wk = 0.0025773 k( 102) = ( 0.0278961 0.4844179 0.5000000), wk = 0.0025773 k( 103) = ( 0.0418442 0.4766268 0.5000000), wk = 0.0025773 k( 104) = ( 0.0557923 0.4688357 0.5000000), wk = 0.0025773 k( 105) = ( 0.0697403 0.4610447 0.5000000), wk = 0.0025773 k( 106) = ( 0.0836884 0.4532536 0.5000000), wk = 0.0025773 k( 107) = ( 0.0976365 0.4454626 0.5000000), wk = 0.0025773 k( 108) = ( 0.1115845 0.4376715 0.5000000), wk = 0.0025773 k( 109) = ( 0.1255326 0.4298804 0.5000000), wk = 0.0025773 k( 110) = ( 0.1394807 0.4220893 0.5000000), wk = 0.0025773 k( 111) = ( 0.1534287 0.4142983 0.5000000), wk = 0.0025773 k( 112) = ( 0.1673768 0.4065072 0.5000000), wk = 0.0025773 k( 113) = ( 0.1813249 0.3987162 0.5000000), wk = 0.0025773 k( 114) = ( 0.1952729 0.3909251 0.5000000), wk = 0.0025773 k( 115) = ( 0.2092210 0.3831340 0.5000000), wk = 0.0025773 k( 116) = ( 0.2231691 0.3753430 0.5000000), wk = 0.0025773 k( 117) = ( 0.2371171 0.3675519 0.5000000), wk = 0.0025773 k( 118) = ( 0.2510652 0.3597608 0.5000000), wk = 0.0025773 k( 119) = ( 0.2650132 0.3519698 0.5000000), wk = 0.0025773 k( 120) = ( 0.2789613 0.3441787 0.5000000), wk = 0.0025773 k( 121) = ( 0.2929094 0.3363876 0.5000000), wk = 0.0025773 k( 122) = ( 0.3068574 0.3285966 0.5000000), wk = 0.0025773 k( 123) = ( 0.3208055 0.3208055 0.5000000), wk = 0.0025773 k( 124) = ( 0.3208055 0.3208055 0.5000000), wk = 0.0025773 k( 125) = ( 0.3142585 0.3142585 0.5000000), wk = 0.0025773 k( 126) = ( 0.3077114 0.3077114 0.5000000), wk = 0.0025773 k( 127) = ( 0.3011644 0.3011644 0.5000000), wk = 0.0025773 k( 128) = ( 0.2946173 0.2946173 0.5000000), wk = 0.0025773 k( 129) = ( 0.2880703 0.2880703 0.5000000), wk = 0.0025773 k( 130) = ( 0.2815232 0.2815232 0.5000000), wk = 0.0025773 k( 131) = ( 0.2749761 0.2749761 0.5000000), wk = 0.0025773 k( 132) = ( 0.2684291 0.2684291 0.5000000), wk = 0.0025773 k( 133) = ( 0.2618820 0.2618820 0.5000000), wk = 0.0025773 k( 134) = ( 0.2553350 0.2553350 0.5000000), wk = 0.0025773 k( 135) = ( 0.2487880 0.2487879 0.5000000), wk = 0.0025773 k( 136) = ( 0.2422409 0.2422409 0.5000000), wk = 0.0025773 k( 137) = ( 0.2356939 0.2356938 0.5000000), wk = 0.0025773 k( 138) = ( 0.2291468 0.2291468 0.5000000), wk = 0.0025773 k( 139) = ( 0.2225997 0.2225997 0.5000000), wk = 0.0025773 k( 140) = ( 0.2160527 0.2160527 0.5000000), wk = 0.0025773 k( 141) = ( 0.2095056 0.2095056 0.5000000), wk = 0.0025773 k( 142) = ( 0.2029586 0.2029586 0.5000000), wk = 0.0025773 k( 143) = ( 0.1964115 0.1964115 0.5000000), wk = 0.0025773 k( 144) = ( 0.1898645 0.1898645 0.5000000), wk = 0.0025773 k( 145) = ( 0.1833174 0.1833174 0.5000000), wk = 0.0025773 k( 146) = ( 0.1767704 0.1767704 0.5000000), wk = 0.0025773 k( 147) = ( 0.1702233 0.1702233 0.5000000), wk = 0.0025773 k( 148) = ( 0.1636763 0.1636763 0.5000000), wk = 0.0025773 k( 149) = ( 0.1571292 0.1571292 0.5000000), wk = 0.0025773 k( 150) = ( 0.1505822 0.1505822 0.5000000), wk = 0.0025773 k( 151) = ( 0.1440351 0.1440351 0.5000000), wk = 0.0025773 k( 152) = ( 0.1374881 0.1374881 0.5000000), wk = 0.0025773 k( 153) = ( 0.1309410 0.1309410 0.5000000), wk = 0.0025773 k( 154) = ( 0.1243940 0.1243940 0.5000000), wk = 0.0025773 k( 155) = ( 0.1178469 0.1178469 0.5000000), wk = 0.0025773 k( 156) = ( 0.1112999 0.1112999 0.5000000), wk = 0.0025773 k( 157) = ( 0.1047528 0.1047528 0.5000000), wk = 0.0025773 k( 158) = ( 0.0982058 0.0982058 0.5000000), wk = 0.0025773 k( 159) = ( 0.0916587 0.0916587 0.5000000), wk = 0.0025773 k( 160) = ( 0.0851117 0.0851117 0.5000000), wk = 0.0025773 k( 161) = ( 0.0785646 0.0785646 0.5000000), wk = 0.0025773 k( 162) = ( 0.0720176 0.0720176 0.5000000), wk = 0.0025773 k( 163) = ( 0.0654705 0.0654705 0.5000000), wk = 0.0025773 k( 164) = ( 0.0589235 0.0589235 0.5000000), wk = 0.0025773 k( 165) = ( 0.0523764 0.0523764 0.5000000), wk = 0.0025773 k( 166) = ( 0.0458294 0.0458294 0.5000000), wk = 0.0025773 k( 167) = ( 0.0392823 0.0392823 0.5000000), wk = 0.0025773 k( 168) = ( 0.0327353 0.0327353 0.5000000), wk = 0.0025773 k( 169) = ( 0.0261882 0.0261882 0.5000000), wk = 0.0025773 k( 170) = ( 0.0196411 0.0196411 0.5000000), wk = 0.0025773 k( 171) = ( 0.0130941 0.0130941 0.5000000), wk = 0.0025773 k( 172) = ( 0.0065470 0.0065470 0.5000000), wk = 0.0025773 k( 173) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025773 k( 174) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025773 k( 175) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0025773 k( 176) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0025773 k( 177) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0025773 k( 178) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0025773 k( 179) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0025773 k( 180) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0025773 k( 181) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0025773 k( 182) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0025773 k( 183) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0025773 k( 184) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0025773 k( 185) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0025773 k( 186) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0025773 k( 187) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0025773 k( 188) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0025773 k( 189) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0025773 k( 190) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0025773 k( 191) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0025773 k( 192) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0025773 k( 193) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0025773 k( 194) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0025773 k( 195) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0025773 k( 196) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0025773 k( 197) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0025773 k( 198) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 199) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 200) = ( -0.0121951 0.0121951 0.0000000), wk = 0.0025773 k( 201) = ( -0.0243902 0.0243902 0.0000000), wk = 0.0025773 k( 202) = ( -0.0365854 0.0365854 0.0000000), wk = 0.0025773 k( 203) = ( -0.0487805 0.0487805 0.0000000), wk = 0.0025773 k( 204) = ( -0.0609756 0.0609756 0.0000000), wk = 0.0025773 k( 205) = ( -0.0731707 0.0731707 0.0000000), wk = 0.0025773 k( 206) = ( -0.0853658 0.0853658 0.0000000), wk = 0.0025773 k( 207) = ( -0.0975610 0.0975610 0.0000000), wk = 0.0025773 k( 208) = ( -0.1097561 0.1097561 0.0000000), wk = 0.0025773 k( 209) = ( -0.1219512 0.1219512 0.0000000), wk = 0.0025773 k( 210) = ( -0.1341463 0.1341463 0.0000000), wk = 0.0025773 k( 211) = ( -0.1463415 0.1463415 0.0000000), wk = 0.0025773 k( 212) = ( -0.1585366 0.1585366 0.0000000), wk = 0.0025773 k( 213) = ( -0.1707317 0.1707317 -0.0000000), wk = 0.0025773 k( 214) = ( -0.1829268 0.1829268 0.0000000), wk = 0.0025773 k( 215) = ( -0.1951219 0.1951219 0.0000000), wk = 0.0025773 k( 216) = ( -0.2073171 0.2073171 0.0000000), wk = 0.0025773 k( 217) = ( -0.2195122 0.2195122 0.0000000), wk = 0.0025773 k( 218) = ( -0.2317073 0.2317073 0.0000000), wk = 0.0025773 k( 219) = ( -0.2439024 0.2439024 0.0000000), wk = 0.0025773 k( 220) = ( -0.2560976 0.2560976 0.0000000), wk = 0.0025773 k( 221) = ( -0.2682927 0.2682927 0.0000000), wk = 0.0025773 k( 222) = ( -0.2804878 0.2804878 -0.0000000), wk = 0.0025773 k( 223) = ( -0.2926829 0.2926829 0.0000000), wk = 0.0025773 k( 224) = ( -0.3048781 0.3048781 -0.0000000), wk = 0.0025773 k( 225) = ( -0.3170732 0.3170732 -0.0000000), wk = 0.0025773 k( 226) = ( -0.3292683 0.3292683 0.0000000), wk = 0.0025773 k( 227) = ( -0.3414634 0.3414634 0.0000000), wk = 0.0025773 k( 228) = ( -0.3536585 0.3536585 0.0000000), wk = 0.0025773 k( 229) = ( -0.3658537 0.3658537 0.0000000), wk = 0.0025773 k( 230) = ( -0.3780488 0.3780488 0.0000000), wk = 0.0025773 k( 231) = ( -0.3902439 0.3902439 0.0000000), wk = 0.0025773 k( 232) = ( -0.4024390 0.4024390 0.0000000), wk = 0.0025773 k( 233) = ( -0.4146341 0.4146341 0.0000000), wk = 0.0025773 k( 234) = ( -0.4268293 0.4268293 0.0000000), wk = 0.0025773 k( 235) = ( -0.4390244 0.4390244 0.0000000), wk = 0.0025773 k( 236) = ( -0.4512195 0.4512195 0.0000000), wk = 0.0025773 k( 237) = ( -0.4634146 0.4634146 0.0000000), wk = 0.0025773 k( 238) = ( -0.4756098 0.4756098 0.0000000), wk = 0.0025773 k( 239) = ( -0.4878049 0.4878049 0.0000000), wk = 0.0025773 k( 240) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0025773 k( 241) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0025773 k( 242) = ( -0.4933632 0.5066368 0.0000000), wk = 0.0025773 k( 243) = ( -0.4867263 0.5132737 -0.0000000), wk = 0.0025773 k( 244) = ( -0.4800895 0.5199105 0.0000000), wk = 0.0025773 k( 245) = ( -0.4734527 0.5265473 0.0000000), wk = 0.0025773 k( 246) = ( -0.4668158 0.5331842 -0.0000000), wk = 0.0025773 k( 247) = ( -0.4601790 0.5398210 0.0000000), wk = 0.0025773 k( 248) = ( -0.4535422 0.5464578 0.0000000), wk = 0.0025773 k( 249) = ( -0.4469053 0.5530947 -0.0000000), wk = 0.0025773 k( 250) = ( -0.4402685 0.5597315 0.0000000), wk = 0.0025773 k( 251) = ( -0.4336317 0.5663683 0.0000000), wk = 0.0025773 k( 252) = ( -0.4269948 0.5730052 -0.0000000), wk = 0.0025773 k( 253) = ( -0.4203580 0.5796420 0.0000000), wk = 0.0025773 k( 254) = ( -0.4137212 0.5862788 0.0000000), wk = 0.0025773 k( 255) = ( -0.4070843 0.5929157 -0.0000000), wk = 0.0025773 k( 256) = ( -0.4004475 0.5995525 0.0000000), wk = 0.0025773 k( 257) = ( -0.3938107 0.6061893 0.0000000), wk = 0.0025773 k( 258) = ( -0.3871738 0.6128262 0.0000000), wk = 0.0025773 k( 259) = ( -0.3805370 0.6194630 0.0000000), wk = 0.0025773 k( 260) = ( -0.3739002 0.6260998 0.0000000), wk = 0.0025773 k( 261) = ( -0.3672633 0.6327367 0.0000000), wk = 0.0025773 k( 262) = ( -0.3606265 0.6393735 0.0000000), wk = 0.0025773 k( 263) = ( -0.3539897 0.6460103 0.0000000), wk = 0.0025773 k( 264) = ( -0.3473528 0.6526472 0.0000000), wk = 0.0025773 k( 265) = ( -0.3407160 0.6592840 -0.0000000), wk = 0.0025773 k( 266) = ( -0.3340792 0.6659208 0.0000000), wk = 0.0025773 k( 267) = ( -0.3274423 0.6725576 -0.0000000), wk = 0.0025773 k( 268) = ( -0.3208055 0.6791945 -0.0000000), wk = 0.0025773 k( 269) = ( -0.3208055 0.6791945 -0.0000000), wk = 0.0025773 k( 270) = ( -0.3208055 0.6791945 0.0208333), wk = 0.0025773 k( 271) = ( -0.3208055 0.6791945 0.0416667), wk = 0.0025773 k( 272) = ( -0.3208055 0.6791945 0.0625000), wk = 0.0025773 k( 273) = ( -0.3208055 0.6791945 0.0833333), wk = 0.0025773 k( 274) = ( -0.3208055 0.6791945 0.1041667), wk = 0.0025773 k( 275) = ( -0.3208055 0.6791945 0.1250000), wk = 0.0025773 k( 276) = ( -0.3208055 0.6791945 0.1458333), wk = 0.0025773 k( 277) = ( -0.3208055 0.6791945 0.1666667), wk = 0.0025773 k( 278) = ( -0.3208055 0.6791945 0.1875000), wk = 0.0025773 k( 279) = ( -0.3208055 0.6791945 0.2083333), wk = 0.0025773 k( 280) = ( -0.3208055 0.6791945 0.2291667), wk = 0.0025773 k( 281) = ( -0.3208055 0.6791945 0.2500000), wk = 0.0025773 k( 282) = ( -0.3208055 0.6791945 0.2708333), wk = 0.0025773 k( 283) = ( -0.3208055 0.6791945 0.2916667), wk = 0.0025773 k( 284) = ( -0.3208055 0.6791945 0.3125000), wk = 0.0025773 k( 285) = ( -0.3208055 0.6791945 0.3333333), wk = 0.0025773 k( 286) = ( -0.3208055 0.6791945 0.3541667), wk = 0.0025773 k( 287) = ( -0.3208055 0.6791945 0.3750000), wk = 0.0025773 k( 288) = ( -0.3208055 0.6791945 0.3958333), wk = 0.0025773 k( 289) = ( -0.3208055 0.6791945 0.4166667), wk = 0.0025773 k( 290) = ( -0.3208055 0.6791945 0.4375000), wk = 0.0025773 k( 291) = ( -0.3208055 0.6791945 0.4583333), wk = 0.0025773 k( 292) = ( -0.3208055 0.6791945 0.4791667), wk = 0.0025773 k( 293) = ( -0.3208055 0.6791945 0.5000000), wk = 0.0025773 k( 294) = ( -0.3208055 0.6791945 0.5000000), wk = 0.0025773 k( 295) = ( -0.3274423 0.6725576 0.5000000), wk = 0.0025773 k( 296) = ( -0.3340792 0.6659208 0.5000000), wk = 0.0025773 k( 297) = ( -0.3407160 0.6592840 0.5000000), wk = 0.0025773 k( 298) = ( -0.3473528 0.6526472 0.5000000), wk = 0.0025773 k( 299) = ( -0.3539897 0.6460103 0.5000000), wk = 0.0025773 k( 300) = ( -0.3606265 0.6393735 0.5000000), wk = 0.0025773 k( 301) = ( -0.3672633 0.6327367 0.5000000), wk = 0.0025773 k( 302) = ( -0.3739002 0.6260998 0.5000000), wk = 0.0025773 k( 303) = ( -0.3805370 0.6194630 0.5000000), wk = 0.0025773 k( 304) = ( -0.3871738 0.6128262 0.5000000), wk = 0.0025773 k( 305) = ( -0.3938107 0.6061893 0.5000000), wk = 0.0025773 k( 306) = ( -0.4004475 0.5995525 0.5000000), wk = 0.0025773 k( 307) = ( -0.4070843 0.5929157 0.5000000), wk = 0.0025773 k( 308) = ( -0.4137212 0.5862788 0.5000000), wk = 0.0025773 k( 309) = ( -0.4203580 0.5796420 0.5000000), wk = 0.0025773 k( 310) = ( -0.4269948 0.5730052 0.5000000), wk = 0.0025773 k( 311) = ( -0.4336317 0.5663683 0.5000000), wk = 0.0025773 k( 312) = ( -0.4402685 0.5597315 0.5000000), wk = 0.0025773 k( 313) = ( -0.4469053 0.5530947 0.5000000), wk = 0.0025773 k( 314) = ( -0.4535422 0.5464578 0.5000000), wk = 0.0025773 k( 315) = ( -0.4601790 0.5398210 0.5000000), wk = 0.0025773 k( 316) = ( -0.4668158 0.5331842 0.5000000), wk = 0.0025773 k( 317) = ( -0.4734527 0.5265473 0.5000000), wk = 0.0025773 k( 318) = ( -0.4800895 0.5199105 0.5000000), wk = 0.0025773 k( 319) = ( -0.4867263 0.5132737 0.5000000), wk = 0.0025773 k( 320) = ( -0.4933632 0.5066368 0.5000000), wk = 0.0025773 k( 321) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0025773 k( 322) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0025773 k( 323) = ( -0.5000000 0.5000000 0.4791667), wk = 0.0025773 k( 324) = ( -0.5000000 0.5000000 0.4583333), wk = 0.0025773 k( 325) = ( -0.5000000 0.5000000 0.4375000), wk = 0.0025773 k( 326) = ( -0.5000000 0.5000000 0.4166667), wk = 0.0025773 k( 327) = ( -0.5000000 0.5000000 0.3958333), wk = 0.0025773 k( 328) = ( -0.5000000 0.5000000 0.3750000), wk = 0.0025773 k( 329) = ( -0.5000000 0.5000000 0.3541667), wk = 0.0025773 k( 330) = ( -0.5000000 0.5000000 0.3333333), wk = 0.0025773 k( 331) = ( -0.5000000 0.5000000 0.3125000), wk = 0.0025773 k( 332) = ( -0.5000000 0.5000000 0.2916667), wk = 0.0025773 k( 333) = ( -0.5000000 0.5000000 0.2708333), wk = 0.0025773 k( 334) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0025773 k( 335) = ( -0.5000000 0.5000000 0.2291667), wk = 0.0025773 k( 336) = ( -0.5000000 0.5000000 0.2083333), wk = 0.0025773 k( 337) = ( -0.5000000 0.5000000 0.1875000), wk = 0.0025773 k( 338) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0025773 k( 339) = ( -0.5000000 0.5000000 0.1458333), wk = 0.0025773 k( 340) = ( -0.5000000 0.5000000 0.1250000), wk = 0.0025773 k( 341) = ( -0.5000000 0.5000000 0.1041667), wk = 0.0025773 k( 342) = ( -0.5000000 0.5000000 0.0833333), wk = 0.0025773 k( 343) = ( -0.5000000 0.5000000 0.0625000), wk = 0.0025773 k( 344) = ( -0.5000000 0.5000000 0.0416667), wk = 0.0025773 k( 345) = ( -0.5000000 0.5000000 0.0208333), wk = 0.0025773 k( 346) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0025773 k( 347) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025773 k( 348) = ( -0.0121951 0.0121951 0.5000000), wk = 0.0025773 k( 349) = ( -0.0243902 0.0243902 0.5000000), wk = 0.0025773 k( 350) = ( -0.0365854 0.0365854 0.5000000), wk = 0.0025773 k( 351) = ( -0.0487805 0.0487805 0.5000000), wk = 0.0025773 k( 352) = ( -0.0609756 0.0609756 0.5000000), wk = 0.0025773 k( 353) = ( -0.0731707 0.0731707 0.5000000), wk = 0.0025773 k( 354) = ( -0.0853658 0.0853658 0.5000000), wk = 0.0025773 k( 355) = ( -0.0975610 0.0975610 0.5000000), wk = 0.0025773 k( 356) = ( -0.1097561 0.1097561 0.5000000), wk = 0.0025773 k( 357) = ( -0.1219512 0.1219512 0.5000000), wk = 0.0025773 k( 358) = ( -0.1341463 0.1341463 0.5000000), wk = 0.0025773 k( 359) = ( -0.1463415 0.1463415 0.5000000), wk = 0.0025773 k( 360) = ( -0.1585366 0.1585366 0.5000000), wk = 0.0025773 k( 361) = ( -0.1707317 0.1707317 0.5000000), wk = 0.0025773 k( 362) = ( -0.1829268 0.1829268 0.5000000), wk = 0.0025773 k( 363) = ( -0.1951219 0.1951219 0.5000000), wk = 0.0025773 k( 364) = ( -0.2073171 0.2073171 0.5000000), wk = 0.0025773 k( 365) = ( -0.2195122 0.2195122 0.5000000), wk = 0.0025773 k( 366) = ( -0.2317073 0.2317073 0.5000000), wk = 0.0025773 k( 367) = ( -0.2439024 0.2439024 0.5000000), wk = 0.0025773 k( 368) = ( -0.2560976 0.2560976 0.5000000), wk = 0.0025773 k( 369) = ( -0.2682927 0.2682927 0.5000000), wk = 0.0025773 k( 370) = ( -0.2804878 0.2804878 0.5000000), wk = 0.0025773 k( 371) = ( -0.2926829 0.2926829 0.5000000), wk = 0.0025773 k( 372) = ( -0.3048781 0.3048781 0.5000000), wk = 0.0025773 k( 373) = ( -0.3170732 0.3170732 0.5000000), wk = 0.0025773 k( 374) = ( -0.3292683 0.3292683 0.5000000), wk = 0.0025773 k( 375) = ( -0.3414634 0.3414634 0.5000000), wk = 0.0025773 k( 376) = ( -0.3536585 0.3536585 0.5000000), wk = 0.0025773 k( 377) = ( -0.3658537 0.3658537 0.5000000), wk = 0.0025773 k( 378) = ( -0.3780488 0.3780488 0.5000000), wk = 0.0025773 k( 379) = ( -0.3902439 0.3902439 0.5000000), wk = 0.0025773 k( 380) = ( -0.4024390 0.4024390 0.5000000), wk = 0.0025773 k( 381) = ( -0.4146341 0.4146341 0.5000000), wk = 0.0025773 k( 382) = ( -0.4268293 0.4268293 0.5000000), wk = 0.0025773 k( 383) = ( -0.4390244 0.4390244 0.5000000), wk = 0.0025773 k( 384) = ( -0.4512195 0.4512195 0.5000000), wk = 0.0025773 k( 385) = ( -0.4634146 0.4634146 0.5000000), wk = 0.0025773 k( 386) = ( -0.4756098 0.4756098 0.5000000), wk = 0.0025773 k( 387) = ( -0.4878049 0.4878049 0.5000000), wk = 0.0025773 k( 388) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0025773 Dense grid: 41973 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 31615 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 116, 32) NL pseudopotentials 0.07 Mb ( 58, 78) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 587) G-vector shells 0.00 Mb ( 301) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 116, 128) Each subspace H/S matrix 0.01 Mb ( 21, 21) Each matrix 0.08 Mb ( 78, 2, 32) The potential is recalculated from file : ./BaH2.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.5 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.9 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.8 secs Computing kpt #: 14 total cpu time spent up to now is 7.1 secs Computing kpt #: 15 total cpu time spent up to now is 7.5 secs Computing kpt #: 16 total cpu time spent up to now is 7.9 secs Computing kpt #: 17 total cpu time spent up to now is 8.3 secs Computing kpt #: 18 total cpu time spent up to now is 8.7 secs Computing kpt #: 19 total cpu time spent up to now is 9.0 secs Computing kpt #: 20 total cpu time spent up to now is 9.4 secs Computing kpt #: 21 total cpu time spent up to now is 9.7 secs Computing kpt #: 22 total cpu time spent up to now is 10.0 secs Computing kpt #: 23 total cpu time spent up to now is 10.4 secs Computing kpt #: 24 total cpu time spent up to now is 10.8 secs Computing kpt #: 25 total cpu time spent up to now is 11.1 secs Computing kpt #: 26 total cpu time spent up to now is 11.4 secs Computing kpt #: 27 total cpu time spent up to now is 11.7 secs Computing kpt #: 28 total cpu time spent up to now is 12.0 secs Computing kpt #: 29 total cpu time spent up to now is 12.3 secs Computing kpt #: 30 total cpu time spent up to now is 12.7 secs Computing kpt #: 31 total cpu time spent up to now is 13.0 secs Computing kpt #: 32 total cpu time spent up to now is 13.3 secs Computing kpt #: 33 total cpu time spent up to now is 13.7 secs Computing kpt #: 34 total cpu time spent up to now is 14.0 secs Computing kpt #: 35 total cpu time spent up to now is 14.3 secs Computing kpt #: 36 total cpu time spent up to now is 14.6 secs Computing kpt #: 37 total cpu time spent up to now is 14.9 secs Computing kpt #: 38 total cpu time spent up to now is 15.1 secs Computing kpt #: 39 total cpu time spent up to now is 15.5 secs Computing kpt #: 40 total cpu time spent up to now is 15.8 secs Computing kpt #: 41 total cpu time spent up to now is 16.1 secs Computing kpt #: 42 total cpu time spent up to now is 16.4 secs Computing kpt #: 43 total cpu time spent up to now is 16.8 secs Computing kpt #: 44 total cpu time spent up to now is 17.1 secs Computing kpt #: 45 total cpu time spent up to now is 17.4 secs Computing kpt #: 46 total cpu time spent up to now is 17.7 secs Computing kpt #: 47 total cpu time spent up to now is 18.0 secs Computing kpt #: 48 total cpu time spent up to now is 18.3 secs Computing kpt #: 49 total cpu time spent up to now is 18.6 secs Computing kpt #: 50 total cpu time spent up to now is 18.9 secs Computing kpt #: 51 total cpu time spent up to now is 19.3 secs Computing kpt #: 52 total cpu time spent up to now is 19.6 secs Computing kpt #: 53 total cpu time spent up to now is 19.9 secs Computing kpt #: 54 total cpu time spent up to now is 20.3 secs Computing kpt #: 55 total cpu time spent up to now is 20.5 secs Computing kpt #: 56 total cpu time spent up to now is 20.8 secs Computing kpt #: 57 total cpu time spent up to now is 21.2 secs Computing kpt #: 58 total cpu time spent up to now is 21.5 secs Computing kpt #: 59 total cpu time spent up to now is 21.8 secs Computing kpt #: 60 total cpu time spent up to now is 22.1 secs Computing kpt #: 61 total cpu time spent up to now is 22.4 secs Computing kpt #: 62 total cpu time spent up to now is 22.7 secs Computing kpt #: 63 total cpu 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Computing kpt #: 79 total cpu time spent up to now is 28.3 secs Computing kpt #: 80 total cpu time spent up to now is 28.6 secs Computing kpt #: 81 total cpu time spent up to now is 28.9 secs Computing kpt #: 82 total cpu time spent up to now is 29.3 secs Computing kpt #: 83 total cpu time spent up to now is 29.6 secs Computing kpt #: 84 total cpu time spent up to now is 30.0 secs Computing kpt #: 85 total cpu time spent up to now is 30.3 secs Computing kpt #: 86 total cpu time spent up to now is 30.7 secs Computing kpt #: 87 total cpu time spent up to now is 31.0 secs Computing kpt #: 88 total cpu time spent up to now is 31.3 secs Computing kpt #: 89 total cpu time spent up to now is 31.6 secs Computing kpt #: 90 total cpu time spent up to now is 31.9 secs Computing kpt #: 91 total cpu time spent up to now is 32.2 secs Computing kpt #: 92 total cpu time spent up to now is 32.5 secs Computing kpt #: 93 total cpu time spent up to now is 32.8 secs Computing kpt #: 94 total cpu time spent up to now is 33.2 secs Computing kpt #: 95 total cpu time spent up to now is 33.5 secs Computing kpt #: 96 total cpu time spent up to now is 33.8 secs Computing kpt #: 97 total cpu time spent up to now is 34.1 secs Computing kpt #: 98 total cpu time spent up to now is 34.4 secs Computing kpt #: 99 total cpu time spent up to now is 34.7 secs Computing kpt #: 100 total cpu time spent up to now is 35.0 secs Computing kpt #: 101 total cpu time spent up to now is 35.3 secs Computing kpt #: 102 total cpu time spent up to now is 35.6 secs Computing kpt #: 103 total cpu time spent up to now is 35.9 secs Computing kpt #: 104 total cpu time spent up to now is 36.2 secs Computing kpt #: 105 total cpu time spent up to now is 36.5 secs Computing kpt #: 106 total cpu time spent up to now is 36.8 secs Computing kpt #: 107 total cpu time spent up to now is 37.1 secs Computing kpt #: 108 total cpu time spent up to now is 37.4 secs Computing kpt #: 109 total cpu time spent up to now is 37.6 secs Computing kpt #: 110 total cpu time spent up to now is 37.9 secs Computing kpt #: 111 total cpu time spent up to now is 38.2 secs Computing kpt #: 112 total cpu time spent up to now is 38.5 secs Computing kpt #: 113 total cpu time spent up to now is 38.8 secs Computing kpt #: 114 total cpu time spent up to now is 39.1 secs Computing kpt #: 115 total cpu time spent up to now is 39.4 secs Computing kpt #: 116 total cpu time spent up to now is 39.7 secs Computing kpt #: 117 total cpu time spent up to now is 40.0 secs Computing kpt #: 118 total cpu time spent up to now is 40.3 secs Computing kpt #: 119 total cpu time spent up to now is 40.7 secs Computing kpt #: 120 total cpu time spent up to now is 41.2 secs Computing kpt #: 121 total cpu time spent up to now is 41.5 secs Computing kpt #: 122 total cpu time spent up to now is 41.8 secs Computing kpt #: 123 total cpu time spent up to now is 42.1 secs Computing kpt #: 124 total cpu time spent up to now is 42.4 secs Computing kpt #: 125 total cpu time spent up to now is 42.7 secs Computing kpt #: 126 total cpu time spent up to now is 43.0 secs Computing kpt #: 127 total cpu time spent up to now is 43.3 secs Computing kpt #: 128 total cpu time spent up to now is 43.6 secs Computing kpt #: 129 total cpu time spent up to now is 43.9 secs Computing kpt #: 130 total cpu time spent up to now is 44.2 secs Computing kpt #: 131 total cpu time spent up to now is 44.5 secs Computing kpt #: 132 total cpu time spent up to now is 44.8 secs Computing kpt #: 133 total cpu time spent up to now is 45.1 secs Computing kpt #: 134 total cpu time spent up to now is 45.4 secs Computing kpt #: 135 total cpu time spent up to now is 45.7 secs Computing kpt #: 136 total cpu time spent up to now is 46.0 secs Computing kpt #: 137 total cpu time spent up to now is 46.3 secs Computing kpt #: 138 total cpu time spent up to now is 46.6 secs Computing kpt #: 139 total cpu time spent up to now is 46.9 secs Computing kpt #: 140 total cpu time spent up to now is 47.2 secs Computing kpt #: 141 total cpu time spent up to now is 47.5 secs Computing kpt #: 142 total cpu time spent up to now is 47.8 secs Computing kpt #: 143 total cpu time spent up to now is 48.2 secs Computing kpt #: 144 total cpu time spent up to now is 48.5 secs Computing kpt #: 145 total cpu time spent up to now is 48.7 secs Computing kpt #: 146 total cpu time spent up to now is 49.0 secs Computing kpt #: 147 total cpu time spent up to now is 49.3 secs Computing kpt #: 148 total cpu time spent up to now is 49.6 secs Computing kpt #: 149 total cpu time spent up to now is 49.9 secs Computing kpt #: 150 total cpu time spent up to now is 50.2 secs Computing kpt #: 151 total cpu time spent up to now is 50.5 secs Computing kpt #: 152 total cpu time spent up to now is 50.8 secs Computing kpt #: 153 total cpu time spent up to now is 51.1 secs Computing kpt #: 154 total cpu time spent up to now is 51.4 secs Computing kpt #: 155 total cpu time spent up to now is 51.7 secs Computing kpt #: 156 total cpu time spent up to now is 52.0 secs Computing kpt #: 157 total cpu time spent up to now is 52.3 secs Computing kpt #: 158 total cpu time spent up to now is 52.6 secs Computing kpt #: 159 total cpu time spent up to now is 53.0 secs Computing kpt #: 160 total cpu time spent up to now is 53.3 secs Computing kpt #: 161 total cpu time spent up to now is 53.7 secs Computing kpt #: 162 total cpu time spent up to now is 54.0 secs Computing kpt #: 163 total cpu time spent up to now is 54.3 secs Computing kpt #: 164 total cpu time spent up to now is 54.6 secs Computing kpt #: 165 total cpu time spent up to now is 54.9 secs Computing kpt #: 166 total cpu time spent up to now is 55.3 secs Computing kpt #: 167 total cpu time spent up to now is 55.6 secs Computing kpt #: 168 total cpu time spent up to now is 56.0 secs Computing kpt #: 169 total cpu time spent up to now is 56.3 secs Computing kpt #: 170 total cpu time spent up to now is 56.7 secs Computing kpt #: 171 total cpu time spent up to now is 57.1 secs Computing kpt #: 172 total cpu time spent up to now is 57.4 secs Computing kpt #: 173 total cpu time spent up to now is 57.8 secs Computing kpt #: 174 total cpu time spent up to now is 58.1 secs Computing kpt #: 175 total cpu time spent up to now is 58.5 secs Computing kpt #: 176 total cpu time spent up to now is 58.8 secs Computing kpt #: 177 total cpu time spent up to now is 59.1 secs Computing kpt #: 178 total cpu time spent up to now is 59.5 secs Computing kpt #: 179 total cpu time spent up to now is 59.9 secs Computing kpt #: 180 total cpu time spent up to now is 60.3 secs Computing kpt #: 181 total cpu time spent up to now is 60.7 secs Computing kpt #: 182 total cpu time spent up to now is 61.0 secs Computing kpt #: 183 total cpu time spent up to now is 61.4 secs Computing kpt #: 184 total cpu time spent up to now is 61.8 secs Computing kpt #: 185 total cpu time spent up to now is 62.1 secs Computing kpt #: 186 total cpu time spent up to now is 62.5 secs Computing kpt #: 187 total cpu time spent up to now is 62.8 secs Computing kpt #: 188 total cpu time spent up to now is 63.2 secs Computing kpt #: 189 total cpu time spent up to now is 63.6 secs Computing kpt #: 190 total cpu time spent up to now is 63.9 secs Computing kpt #: 191 total cpu time spent up to now is 64.3 secs Computing kpt #: 192 total cpu time spent up to now is 64.7 secs Computing kpt #: 193 total cpu time spent up to now is 65.1 secs Computing kpt #: 194 total cpu time spent up to now is 65.5 secs Computing kpt #: 195 total cpu time spent up to now is 65.8 secs Computing kpt #: 196 total cpu time spent up to now is 66.2 secs Computing kpt #: 197 total cpu time spent up to now is 66.6 secs Computing kpt #: 198 total cpu time spent up to now is 66.9 secs Computing kpt #: 199 total cpu time spent up to now is 67.3 secs Computing kpt #: 200 total cpu time spent up to now is 67.6 secs Computing kpt #: 201 total cpu time spent up to now is 68.0 secs Computing kpt #: 202 total cpu time spent up to now is 68.4 secs Computing kpt #: 203 total cpu time spent up to now is 68.8 secs Computing kpt #: 204 total cpu time spent up to now is 69.1 secs Computing kpt #: 205 total cpu time spent up to now is 69.5 secs Computing kpt #: 206 total cpu time spent up to now is 69.9 secs Computing kpt #: 207 total cpu time spent up to now is 70.3 secs Computing kpt #: 208 total cpu time spent up to now is 70.7 secs Computing kpt #: 209 total cpu time spent up to now is 71.1 secs Computing kpt #: 210 total cpu time spent up to now is 71.6 secs Computing kpt #: 211 total cpu time spent up to now is 71.9 secs Computing kpt #: 212 total cpu time spent up to now is 72.3 secs Computing kpt #: 213 total cpu time spent up to now is 72.7 secs Computing kpt #: 214 total cpu time spent up to now is 73.1 secs Computing kpt #: 215 total cpu time spent up to now is 73.5 secs Computing kpt #: 216 total cpu time spent up to now is 73.9 secs Computing kpt #: 217 total cpu time spent up to now is 74.3 secs Computing kpt #: 218 total cpu time spent up to now is 74.6 secs Computing kpt #: 219 total cpu time spent up to now is 75.0 secs Computing kpt #: 220 total cpu time spent up to now is 75.4 secs Computing kpt #: 221 total cpu time spent up to now is 75.7 secs Computing kpt #: 222 total cpu time spent up to now is 76.0 secs Computing kpt #: 223 total cpu time spent up to now is 76.4 secs Computing kpt #: 224 total cpu time spent up to now is 76.8 secs Computing kpt #: 225 total cpu time spent up to now is 77.1 secs Computing kpt #: 226 total cpu time spent up to now is 77.5 secs Computing kpt #: 227 total cpu time spent up to now is 77.9 secs Computing kpt #: 228 total cpu time spent up to now is 78.2 secs Computing kpt #: 229 total cpu time spent up to now is 78.6 secs Computing kpt #: 230 total cpu time spent up to now is 79.0 secs Computing kpt #: 231 total cpu time spent up to now is 79.4 secs Computing kpt #: 232 total cpu time spent up to now is 79.8 secs Computing kpt #: 233 total cpu time spent up to now is 80.2 secs Computing kpt #: 234 total cpu time spent up to now is 80.5 secs Computing kpt #: 235 total cpu time spent up to now is 80.9 secs Computing kpt #: 236 total cpu time spent up to now is 81.3 secs Computing kpt #: 237 total cpu time spent up to now is 81.6 secs Computing kpt #: 238 total cpu time spent up to now is 82.0 secs Computing kpt #: 239 total cpu time spent up to now is 82.3 secs Computing kpt #: 240 total cpu time spent up to now is 82.7 secs Computing kpt #: 241 total cpu time spent up to now is 83.0 secs Computing kpt #: 242 total cpu time spent up to now is 83.4 secs Computing kpt #: 243 total cpu time spent up to now is 83.7 secs Computing kpt #: 244 total cpu time spent up to now is 84.0 secs Computing kpt #: 245 total cpu time spent up to now is 84.3 secs Computing kpt #: 246 total cpu time spent up to now is 84.7 secs Computing kpt #: 247 total cpu time spent up to now is 85.0 secs Computing kpt #: 248 total cpu time spent up to now is 85.4 secs Computing kpt #: 249 total cpu time spent up to now is 85.7 secs Computing kpt #: 250 total cpu time spent up to now is 86.0 secs Computing kpt #: 251 total cpu time spent up to now is 86.4 secs Computing kpt #: 252 total cpu time spent up to now is 86.8 secs Computing kpt #: 253 total cpu time spent up to now is 87.1 secs Computing kpt #: 254 total cpu time spent up to now is 87.5 secs Computing kpt #: 255 total cpu time spent up to now is 87.9 secs Computing kpt #: 256 total cpu time spent up to now is 88.3 secs Computing kpt #: 257 total cpu time spent up to now is 88.7 secs Computing kpt #: 258 total cpu time spent up to now is 89.0 secs Computing kpt #: 259 total cpu time spent up to now is 89.4 secs Computing kpt #: 260 total cpu time spent up to now is 89.7 secs Computing kpt #: 261 total cpu time spent up to now is 90.0 secs Computing kpt #: 262 total cpu time spent up to now is 90.4 secs Computing kpt #: 263 total cpu time spent up to now is 90.7 secs Computing kpt #: 264 total cpu time spent up to now is 91.1 secs Computing kpt #: 265 total cpu time spent up to now is 91.3 secs Computing kpt #: 266 total cpu time spent up to now is 91.6 secs Computing kpt #: 267 total cpu time spent up to now is 91.9 secs Computing kpt #: 268 total cpu time spent up to now is 92.2 secs Computing kpt #: 269 total cpu time spent up to now is 92.4 secs Computing kpt #: 270 total cpu time spent up to now is 92.8 secs Computing kpt #: 271 total cpu time spent up to now is 93.1 secs Computing kpt #: 272 total cpu time spent up to now is 93.4 secs Computing kpt #: 273 total cpu time spent up to now is 93.7 secs Computing kpt #: 274 total cpu time spent up to now is 94.1 secs Computing kpt #: 275 total cpu time spent up to now is 94.4 secs Computing kpt #: 276 total cpu time spent up to now is 94.7 secs Computing kpt #: 277 total cpu time spent up to now is 95.0 secs Computing kpt #: 278 total cpu time spent up to now is 95.3 secs Computing kpt #: 279 total cpu time spent up to now is 95.6 secs Computing kpt #: 280 total cpu time spent up to now is 95.9 secs Computing kpt #: 281 total cpu time spent up to now is 96.3 secs Computing kpt #: 282 total cpu time spent up to now is 96.7 secs Computing kpt #: 283 total cpu time spent up to now is 97.2 secs Computing kpt #: 284 total cpu time spent up to now is 97.5 secs Computing kpt #: 285 total cpu time spent up to now is 97.9 secs Computing kpt #: 286 total cpu time spent up to now is 98.2 secs Computing kpt #: 287 total cpu time spent up to now is 98.5 secs Computing kpt #: 288 total cpu time spent up to now is 98.8 secs Computing kpt #: 289 total cpu time spent up to now is 99.2 secs Computing kpt #: 290 total cpu time spent up to now is 99.5 secs Computing kpt #: 291 total cpu time spent up to now is 99.9 secs Computing kpt #: 292 total cpu time spent up to now is 100.2 secs Computing kpt #: 293 total cpu time spent up to now is 100.5 secs Computing kpt #: 294 total cpu time spent up to now is 100.8 secs Computing kpt #: 295 total cpu time spent up to now is 101.1 secs Computing kpt #: 296 total cpu time spent up to now is 101.5 secs Computing kpt #: 297 total cpu time spent up to now is 101.8 secs Computing kpt #: 298 total cpu time spent up to now is 102.1 secs Computing kpt #: 299 total cpu time spent up to now is 102.4 secs Computing kpt #: 300 total cpu time spent up to now is 102.7 secs Computing kpt #: 301 total cpu time spent up to now is 103.0 secs Computing kpt #: 302 total cpu time spent up to now is 103.3 secs Computing kpt #: 303 total cpu time spent up to now is 103.6 secs Computing kpt #: 304 total cpu time spent up to now is 103.9 secs Computing kpt #: 305 total cpu time spent up to now is 104.2 secs Computing kpt #: 306 total cpu time spent up to now is 104.5 secs Computing kpt #: 307 total cpu time spent up to now is 104.8 secs Computing kpt #: 308 total cpu time spent up to now is 105.1 secs Computing kpt #: 309 total cpu time spent up to now is 105.4 secs Computing kpt #: 310 total cpu time spent up to now is 105.7 secs Computing kpt #: 311 total cpu time spent up to now is 106.0 secs Computing kpt #: 312 total cpu time spent up to now is 106.4 secs Computing kpt #: 313 total cpu time spent up to now is 106.7 secs Computing kpt #: 314 total cpu time spent up to now is 107.1 secs Computing kpt #: 315 total cpu time spent up to now is 107.3 secs Computing kpt #: 316 total cpu time spent up to now is 107.6 secs Computing kpt #: 317 total cpu time spent up to now is 107.9 secs Computing kpt #: 318 total cpu time spent up to now is 108.2 secs Computing kpt #: 319 total cpu time spent up to now is 108.5 secs Computing kpt #: 320 total cpu time spent up to now is 108.8 secs Computing kpt #: 321 total cpu time spent up to now is 109.2 secs Computing kpt #: 322 total cpu time spent up to now is 109.5 secs Computing kpt #: 323 total cpu time spent up to now is 109.8 secs Computing kpt #: 324 total cpu time spent up to now is 110.1 secs Computing kpt #: 325 total cpu time spent up to now is 110.5 secs Computing kpt #: 326 total cpu time spent up to now is 110.8 secs Computing kpt #: 327 total cpu time spent up to now is 111.2 secs Computing kpt #: 328 total cpu time spent up to now is 111.5 secs Computing kpt #: 329 total cpu time spent up to now is 111.8 secs Computing kpt #: 330 total cpu time spent up to now is 112.1 secs Computing kpt #: 331 total cpu time spent up to now is 112.5 secs Computing kpt #: 332 total cpu time spent up to now is 112.8 secs Computing kpt #: 333 total cpu time spent up to now is 113.1 secs Computing kpt #: 334 total cpu time spent up to now is 113.4 secs Computing kpt #: 335 total cpu time spent up to now is 113.7 secs Computing kpt #: 336 total cpu time spent up to now is 114.0 secs Computing kpt #: 337 total cpu time spent up to now is 114.3 secs Computing kpt #: 338 total cpu time spent up to now is 114.6 secs Computing kpt #: 339 total cpu time spent up to now is 115.0 secs Computing kpt #: 340 total cpu time spent up to now is 115.3 secs Computing kpt #: 341 total cpu time spent up to now is 115.6 secs Computing kpt #: 342 total cpu time spent up to now is 115.9 secs Computing kpt #: 343 total cpu time spent up to now is 116.2 secs Computing kpt #: 344 total cpu time spent up to now is 116.6 secs Computing kpt #: 345 total cpu time spent up to now is 116.9 secs Computing kpt #: 346 total cpu time spent up to now is 117.2 secs Computing kpt #: 347 total cpu time spent up to now is 117.5 secs Computing kpt #: 348 total cpu time spent up to now is 117.9 secs Computing kpt #: 349 total cpu time spent up to now is 118.2 secs Computing kpt #: 350 total cpu time spent up to now is 118.5 secs Computing kpt #: 351 total cpu time spent up to now is 118.8 secs Computing kpt #: 352 total cpu time spent up to now is 119.2 secs Computing kpt #: 353 total cpu time spent up to now is 119.5 secs Computing kpt #: 354 total cpu time spent up to now is 119.8 secs Computing kpt #: 355 total cpu time spent up to now is 120.1 secs Computing kpt #: 356 total cpu time spent up to now is 120.4 secs Computing kpt #: 357 total cpu time spent up to now is 120.8 secs Computing kpt #: 358 total cpu time spent up to now is 121.2 secs Computing kpt #: 359 total cpu time spent up to now is 121.6 secs Computing kpt #: 360 total cpu time spent up to now is 122.0 secs Computing kpt #: 361 total cpu time spent up to now is 122.3 secs Computing kpt #: 362 total cpu time spent up to now is 122.6 secs Computing kpt #: 363 total cpu time spent up to now is 123.0 secs Computing kpt #: 364 total cpu time spent up to now is 123.4 secs Computing kpt #: 365 total cpu time spent up to now is 123.7 secs Computing kpt #: 366 total cpu time spent up to now is 124.1 secs Computing kpt #: 367 total cpu time spent up to now is 124.5 secs Computing kpt #: 368 total cpu time spent up to now is 124.8 secs Computing kpt #: 369 total cpu time spent up to now is 125.1 secs Computing kpt #: 370 total cpu time spent up to now is 125.4 secs Computing kpt #: 371 total cpu time spent up to now is 125.7 secs Computing kpt #: 372 total cpu time spent up to now is 126.1 secs Computing kpt #: 373 total cpu time spent up to now is 126.4 secs Computing kpt #: 374 total cpu time spent up to now is 126.8 secs Computing kpt #: 375 total cpu time spent up to now is 127.1 secs Computing kpt #: 376 total cpu time spent up to now is 127.5 secs Computing kpt #: 377 total cpu time spent up to now is 127.8 secs Computing kpt #: 378 total cpu time spent up to now is 128.2 secs Computing kpt #: 379 total cpu time spent up to now is 128.5 secs Computing kpt #: 380 total cpu time spent up to now is 128.9 secs Computing kpt #: 381 total cpu time spent up to now is 129.2 secs Computing kpt #: 382 total cpu time spent up to now is 129.6 secs Computing kpt #: 383 total cpu time spent up to now is 129.9 secs Computing kpt #: 384 total cpu time spent up to now is 130.3 secs Computing kpt #: 385 total cpu time spent up to now is 130.6 secs Computing kpt #: 386 total cpu time spent up to now is 130.9 secs Computing kpt #: 387 total cpu time spent up to now is 131.2 secs Computing kpt #: 388 total cpu time spent up to now is 131.5 secs ethr = 4.17E-08, avg # of iterations = 19.2 total cpu time spent up to now is 131.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3939 PWs) bands (ev): -21.3375 -21.3375 -21.2504 -21.2504 -8.0222 -8.0222 -7.6937 -7.6937 -6.1856 -6.1856 -5.6492 -5.6492 -5.6255 -5.6255 -5.5434 -5.5434 1.5754 1.5754 2.9597 2.9597 4.6758 4.6758 5.5562 5.5562 8.4097 8.4097 8.8741 8.8741 9.3862 9.3862 9.4975 9.4975 k = 0.0065 0.0123-0.0000 ( 3943 PWs) bands (ev): -21.3374 -21.3374 -21.2504 -21.2504 -8.0222 -8.0222 -7.6940 -7.6940 -6.1856 -6.1856 -5.6499 -5.6499 -5.6256 -5.6256 -5.5443 -5.5443 1.5780 1.5780 2.9612 2.9612 4.6742 4.6742 5.5524 5.5524 8.4124 8.4124 8.8738 8.8738 9.3850 9.3850 9.4953 9.4953 k = 0.0131 0.0246-0.0000 ( 3935 PWs) bands (ev): -21.3372 -21.3372 -21.2502 -21.2502 -8.0223 -8.0223 -7.6950 -7.6950 -6.1856 -6.1856 -5.6522 -5.6522 -5.6259 -5.6259 -5.5469 -5.5469 1.5857 1.5857 2.9656 2.9656 4.6695 4.6695 5.5411 5.5411 8.4205 8.4205 8.8730 8.8730 9.3821 9.3821 9.4886 9.4886 k = 0.0196 0.0369-0.0000 ( 3939 PWs) bands (ev): -21.3367 -21.3367 -21.2499 -21.2499 -8.0225 -8.0225 -7.6966 -7.6966 -6.1857 -6.1857 -5.6559 -5.6559 -5.6265 -5.6265 -5.5511 -5.5511 1.5986 1.5986 2.9729 2.9729 4.6618 4.6618 5.5225 5.5225 8.4339 8.4339 8.8718 8.8718 9.3794 9.3794 9.4776 9.4776 k = 0.0262 0.0492-0.0000 ( 3933 PWs) bands (ev): -21.3361 -21.3361 -21.2496 -21.2496 -8.0227 -8.0227 -7.6988 -7.6988 -6.1858 -6.1858 -5.6609 -5.6609 -5.6276 -5.6276 -5.5568 -5.5568 1.6165 1.6165 2.9830 2.9830 4.6509 4.6509 5.4969 5.4969 8.4524 8.4524 8.8706 8.8706 9.3785 9.3785 9.4629 9.4629 k = 0.0327 0.0615-0.0000 ( 3947 PWs) bands (ev): -21.3353 -21.3353 -21.2491 -21.2491 -8.0229 -8.0229 -7.7016 -7.7016 -6.1859 -6.1859 -5.6671 -5.6671 -5.6293 -5.6293 -5.5639 -5.5639 1.6393 1.6393 2.9959 2.9959 4.6372 4.6372 5.4647 5.4647 8.4759 8.4759 8.8697 8.8697 9.3789 9.3789 9.4460 9.4460 k = 0.0393 0.0738-0.0000 ( 3959 PWs) bands (ev): -21.3343 -21.3343 -21.2485 -21.2485 -8.0233 -8.0233 -7.7051 -7.7051 -6.1861 -6.1861 -5.6745 -5.6745 -5.6319 -5.6319 -5.5720 -5.5720 1.6669 1.6669 3.0113 3.0113 4.6206 4.6206 5.4264 5.4264 8.5038 8.5038 8.8696 8.8696 9.3723 9.3723 9.4322 9.4322 k = 0.0458 0.0861-0.0000 ( 3943 PWs) bands (ev): -21.3332 -21.3332 -21.2478 -21.2478 -8.0236 -8.0236 -7.7091 -7.7091 -6.1863 -6.1863 -5.6829 -5.6829 -5.6356 -5.6356 -5.5808 -5.5808 1.6993 1.6993 3.0293 3.0293 4.6013 4.6013 5.3827 5.3827 8.5355 8.5355 8.8707 8.8707 9.3377 9.3377 9.4237 9.4237 k = 0.0524 0.0984-0.0000 ( 3949 PWs) bands (ev): -21.3319 -21.3319 -21.2471 -21.2471 -8.0241 -8.0241 -7.7138 -7.7138 -6.1866 -6.1866 -5.6923 -5.6923 -5.6411 -5.6411 -5.5895 -5.5895 1.7361 1.7361 3.0495 3.0495 4.5793 4.5793 5.3341 5.3341 8.5698 8.5698 8.8735 8.8735 9.2807 9.2807 9.3947 9.3947 k = 0.0589 0.1107-0.0000 ( 3951 PWs) bands (ev): -21.3305 -21.3305 -21.2462 -21.2462 -8.0247 -8.0247 -7.7190 -7.7190 -6.1870 -6.1870 -5.7025 -5.7025 -5.6488 -5.6488 -5.5976 -5.5976 1.7774 1.7774 3.0718 3.0718 4.5550 4.5550 5.2813 5.2813 8.6048 8.6048 8.8782 8.8782 9.2210 9.2210 9.3713 9.3713 k = 0.0655 0.1230-0.0000 ( 3957 PWs) bands (ev): -21.3289 -21.3289 -21.2453 -21.2453 -8.0253 -8.0253 -7.7248 -7.7248 -6.1874 -6.1874 -5.7135 -5.7135 -5.6591 -5.6591 -5.6046 -5.6046 1.8228 1.8228 3.0961 3.0961 4.5284 4.5284 5.2249 5.2249 8.6371 8.6371 8.8850 8.8850 9.1690 9.1690 9.3505 9.3505 k = 0.0720 0.1353-0.0000 ( 3957 PWs) bands (ev): -21.3272 -21.3272 -21.2443 -21.2443 -8.0260 -8.0260 -7.7311 -7.7311 -6.1879 -6.1879 -5.7251 -5.7251 -5.6719 -5.6719 -5.6103 -5.6103 1.8721 1.8721 3.1220 3.1220 4.4997 4.4997 5.1655 5.1655 8.6614 8.6614 8.8939 8.8939 9.1324 9.1324 9.3319 9.3319 k = 0.0786 0.1476-0.0000 ( 3953 PWs) bands (ev): -21.3253 -21.3253 -21.2433 -21.2433 -8.0269 -8.0269 -7.7380 -7.7380 -6.1885 -6.1885 -5.7374 -5.7374 -5.6868 -5.6868 -5.6151 -5.6151 1.9253 1.9253 3.1495 3.1495 4.4691 4.4691 5.1037 5.1037 8.6710 8.6710 8.9054 8.9054 9.1191 9.1191 9.3154 9.3154 k = 0.0851 0.1599-0.0000 ( 3949 PWs) bands (ev): -21.3234 -21.3234 -21.2421 -21.2421 -8.0278 -8.0278 -7.7453 -7.7453 -6.1892 -6.1892 -5.7501 -5.7501 -5.7033 -5.7033 -5.6194 -5.6194 1.9819 1.9819 3.1782 3.1782 4.4369 4.4369 5.0402 5.0402 8.6618 8.6618 8.9196 8.9196 9.1332 9.1332 9.3015 9.3015 k = 0.0917 0.1722-0.0000 ( 3937 PWs) bands (ev): -21.3213 -21.3213 -21.2410 -21.2410 -8.0288 -8.0288 -7.7531 -7.7531 -6.1900 -6.1900 -5.7632 -5.7632 -5.7209 -5.7209 -5.6233 -5.6233 2.0418 2.0418 3.2080 3.2080 4.4032 4.4032 4.9754 4.9754 8.6364 8.6364 8.9366 8.9366 9.1718 9.1718 9.2911 9.2911 k = 0.0982 0.1845-0.0000 ( 3945 PWs) bands (ev): -21.3191 -21.3191 -21.2398 -21.2398 -8.0299 -8.0299 -7.7613 -7.7613 -6.1909 -6.1909 -5.7766 -5.7766 -5.7394 -5.7394 -5.6271 -5.6271 2.1048 2.1048 3.2386 3.2386 4.3683 4.3683 4.9098 4.9098 8.6010 8.6010 8.9563 8.9563 9.2241 9.2241 9.2893 9.2893 k = 0.1048 0.1968-0.0000 ( 3949 PWs) bands (ev): -21.3168 -21.3168 -21.2385 -21.2385 -8.0311 -8.0311 -7.7699 -7.7699 -6.1919 -6.1919 -5.7902 -5.7902 -5.7584 -5.7584 -5.6308 -5.6308 2.1705 2.1705 3.2698 3.2698 4.3324 4.3324 4.8440 4.8440 8.5613 8.5613 8.9782 8.9782 9.2532 9.2532 9.3276 9.3276 k = 0.1113 0.2091-0.0000 ( 3953 PWs) bands (ev): -21.3145 -21.3145 -21.2372 -21.2372 -8.0324 -8.0324 -7.7789 -7.7789 -6.1930 -6.1930 -5.8041 -5.8041 -5.7776 -5.7776 -5.6347 -5.6347 2.2389 2.2389 3.3014 3.3014 4.2956 4.2956 4.7783 4.7783 8.5211 8.5211 9.0020 9.0020 9.2544 9.2544 9.4074 9.4074 k = 0.1178 0.2214-0.0000 ( 3957 PWs) bands (ev): -21.3120 -21.3120 -21.2360 -21.2360 -8.0338 -8.0338 -7.7881 -7.7881 -6.1941 -6.1941 -5.8183 -5.8183 -5.7966 -5.7966 -5.6388 -5.6388 2.3094 2.3094 3.3332 3.3332 4.2584 4.2584 4.7132 4.7132 8.4827 8.4827 9.0274 9.0274 9.2524 9.2524 9.4062 9.4062 k = 0.1244 0.2337-0.0000 ( 3951 PWs) bands (ev): -21.3095 -21.3095 -21.2347 -21.2347 -8.0353 -8.0353 -7.7977 -7.7977 -6.1954 -6.1954 -5.8332 -5.8332 -5.8149 -5.8149 -5.6430 -5.6430 2.3821 2.3821 3.3650 3.3650 4.2208 4.2208 4.6489 4.6489 8.4475 8.4475 9.0538 9.0538 9.2508 9.2508 9.3281 9.3281 k = 0.1309 0.2460-0.0000 ( 3951 PWs) bands (ev): -21.3070 -21.3070 -21.2334 -21.2334 -8.0368 -8.0368 -7.8074 -7.8074 -6.1967 -6.1967 -5.8491 -5.8491 -5.8318 -5.8318 -5.6474 -5.6474 2.4565 2.4565 3.3966 3.3966 4.1831 4.1831 4.5858 4.5858 8.4163 8.4163 9.0795 9.0795 9.2418 9.2418 9.2634 9.2634 k = 0.1375 0.2583-0.0000 ( 3943 PWs) bands (ev): -21.3044 -21.3044 -21.2321 -21.2321 -8.0384 -8.0384 -7.8173 -7.8173 -6.1981 -6.1981 -5.8662 -5.8662 -5.8471 -5.8471 -5.6521 -5.6521 2.5325 2.5325 3.4279 3.4279 4.1455 4.1455 4.5242 4.5242 8.3898 8.3898 9.0968 9.0968 9.1882 9.1882 9.2572 9.2572 k = 0.1440 0.2706-0.0000 ( 3945 PWs) bands (ev): -21.3018 -21.3018 -21.2308 -21.2308 -8.0401 -8.0401 -7.8274 -7.8274 -6.1995 -6.1995 -5.8841 -5.8841 -5.8610 -5.8610 -5.6571 -5.6571 2.6098 2.6098 3.4587 3.4587 4.1082 4.1082 4.4643 4.4643 8.3682 8.3682 9.0727 9.0727 9.1714 9.1714 9.2609 9.2609 k = 0.1506 0.2830-0.0000 ( 3957 PWs) bands (ev): -21.2992 -21.2992 -21.2296 -21.2296 -8.0418 -8.0418 -7.8375 -7.8375 -6.2009 -6.2009 -5.9023 -5.9023 -5.8738 -5.8738 -5.6623 -5.6623 2.6880 2.6880 3.4889 3.4889 4.0714 4.0714 4.4063 4.4063 8.3518 8.3518 9.0137 9.0137 9.1915 9.1915 9.2677 9.2677 k = 0.1571 0.2953-0.0000 ( 3957 PWs) bands (ev): -21.2966 -21.2966 -21.2284 -21.2284 -8.0436 -8.0436 -7.8476 -7.8476 -6.2023 -6.2023 -5.9203 -5.9203 -5.8860 -5.8860 -5.6678 -5.6678 2.7670 2.7670 3.5185 3.5185 4.0353 4.0353 4.3505 4.3505 8.3408 8.3408 8.9500 8.9500 9.2164 9.2164 9.2788 9.2788 k = 0.1637 0.3076-0.0000 ( 3961 PWs) bands (ev): -21.2940 -21.2940 -21.2272 -21.2272 -8.0453 -8.0453 -7.8576 -7.8576 -6.2036 -6.2036 -5.9378 -5.9378 -5.8975 -5.8975 -5.6736 -5.6736 2.8465 2.8465 3.5473 3.5473 4.0001 4.0001 4.2970 4.2970 8.3353 8.3353 8.8875 8.8875 9.2370 9.2370 9.2971 9.2971 k = 0.1702 0.3199-0.0000 ( 3949 PWs) bands (ev): -21.2914 -21.2914 -21.2261 -21.2261 -8.0470 -8.0470 -7.8675 -7.8675 -6.2048 -6.2048 -5.9549 -5.9549 -5.9086 -5.9086 -5.6798 -5.6798 2.9262 2.9262 3.5753 3.5753 3.9661 3.9661 4.2460 4.2460 8.3352 8.3352 8.8274 8.8274 9.2507 9.2507 9.3237 9.3237 k = 0.1768 0.3322-0.0000 ( 3949 PWs) bands (ev): -21.2889 -21.2889 -21.2251 -21.2251 -8.0487 -8.0487 -7.8773 -7.8773 -6.2058 -6.2058 -5.9712 -5.9712 -5.9192 -5.9192 -5.6862 -5.6862 3.0058 3.0058 3.6025 3.6025 3.9333 3.9333 4.1976 4.1976 8.3405 8.3405 8.7701 8.7701 9.2593 9.2593 9.3556 9.3556 k = 0.1833 0.3445-0.0000 ( 3955 PWs) bands (ev): -21.2864 -21.2864 -21.2241 -21.2241 -8.0504 -8.0504 -7.8868 -7.8868 -6.2067 -6.2067 -5.9868 -5.9868 -5.9294 -5.9294 -5.6929 -5.6929 3.0849 3.0849 3.6287 3.6287 3.9019 3.9019 4.1519 4.1519 8.3511 8.3511 8.7159 8.7159 9.2649 9.2649 9.3901 9.3901 k = 0.1899 0.3568-0.0000 ( 3951 PWs) bands (ev): -21.2839 -21.2839 -21.2232 -21.2232 -8.0519 -8.0519 -7.8961 -7.8961 -6.2075 -6.2075 -6.0015 -6.0015 -5.9392 -5.9392 -5.6999 -5.6999 3.1633 3.1633 3.6541 3.6541 3.8723 3.8723 4.1091 4.1091 8.3669 8.3669 8.6649 8.6649 9.2683 9.2683 9.4256 9.4256 k = 0.1964 0.3691-0.0000 ( 3943 PWs) bands (ev): -21.2815 -21.2815 -21.2224 -21.2224 -8.0534 -8.0534 -7.9050 -7.9050 -6.2079 -6.2079 -6.0153 -6.0153 -5.9487 -5.9487 -5.7072 -5.7072 3.2406 3.2406 3.6784 3.6784 3.8446 3.8446 4.0693 4.0693 8.3873 8.3873 8.6174 8.6174 9.2696 9.2696 9.4614 9.4614 k = 0.2030 0.3814-0.0000 ( 3951 PWs) bands (ev): -21.2792 -21.2792 -21.2217 -21.2217 -8.0547 -8.0547 -7.9136 -7.9136 -6.2082 -6.2082 -6.0281 -6.0281 -5.9578 -5.9578 -5.7148 -5.7148 3.3161 3.3161 3.7015 3.7015 3.8194 3.8194 4.0325 4.0325 8.4116 8.4116 8.5743 8.5743 9.2688 9.2688 9.4969 9.4969 k = 0.2095 0.3937-0.0000 ( 3951 PWs) bands (ev): -21.2769 -21.2769 -21.2211 -21.2211 -8.0560 -8.0560 -7.9217 -7.9217 -6.2082 -6.2082 -6.0398 -6.0398 -5.9667 -5.9667 -5.7227 -5.7227 3.3896 3.3896 3.7222 3.7222 3.7980 3.7980 3.9991 3.9991 8.4367 8.4367 8.5383 8.5383 9.2656 9.2656 9.5316 9.5316 k = 0.2161 0.4060-0.0000 ( 3949 PWs) bands (ev): -21.2748 -21.2748 -21.2206 -21.2206 -8.0570 -8.0570 -7.9294 -7.9294 -6.2078 -6.2078 -6.0505 -6.0505 -5.9753 -5.9753 -5.7309 -5.7309 3.4601 3.4601 3.7362 3.7362 3.7852 3.7852 3.9692 3.9692 8.4491 8.4491 8.5228 8.5228 9.2599 9.2599 9.5653 9.5653 k = 0.2226 0.4183-0.0000 ( 3945 PWs) bands (ev): -21.2727 -21.2727 -21.2202 -21.2202 -8.0579 -8.0579 -7.9366 -7.9366 -6.2072 -6.2072 -6.0600 -6.0600 -5.9836 -5.9836 -5.7393 -5.7393 3.5266 3.5266 3.7336 3.7336 3.7914 3.7914 3.9431 3.9431 8.4320 8.4320 8.5443 8.5443 9.2516 9.2516 9.5977 9.5977 k = 0.2291 0.4306-0.0000 ( 3939 PWs) bands (ev): -21.2708 -21.2708 -21.2199 -21.2199 -8.0587 -8.0587 -7.9433 -7.9433 -6.2063 -6.2063 -6.0683 -6.0683 -5.9918 -5.9918 -5.7479 -5.7479 3.5875 3.5875 3.7210 3.7210 3.8108 3.8108 3.9214 3.9214 8.4037 8.4037 8.5842 8.5842 9.2408 9.2408 9.6284 9.6284 k = 0.2357 0.4429-0.0000 ( 3943 PWs) bands (ev): -21.2689 -21.2689 -21.2197 -21.2197 -8.0592 -8.0592 -7.9495 -7.9495 -6.2051 -6.2051 -6.0754 -6.0754 -5.9997 -5.9997 -5.7568 -5.7568 3.6399 3.6399 3.7081 3.7081 3.8350 3.8350 3.9055 3.9055 8.3748 8.3748 8.6315 8.6315 9.2273 9.2273 9.6573 9.6573 k = 0.2422 0.4552-0.0000 ( 3937 PWs) bands (ev): -21.2672 -21.2672 -21.2196 -21.2196 -8.0596 -8.0596 -7.9551 -7.9551 -6.2037 -6.2037 -6.0812 -6.0812 -6.0076 -6.0076 -5.7658 -5.7658 3.6750 3.6750 3.7033 3.7033 3.8595 3.8595 3.8999 3.8999 8.3474 8.3474 8.6838 8.6838 9.2115 9.2115 9.6844 9.6844 k = 0.2488 0.4675-0.0000 ( 3947 PWs) bands (ev): -21.2655 -21.2655 -21.2196 -21.2196 -8.0597 -8.0597 -7.9601 -7.9601 -6.2019 -6.2019 -6.0857 -6.0857 -6.0152 -6.0152 -5.7751 -5.7751 3.6759 3.6759 3.7219 3.7219 3.8721 3.8721 3.9181 3.9181 8.3222 8.3222 8.7400 8.7400 9.1934 9.1934 9.7094 9.7094 k = 0.2553 0.4798-0.0000 ( 3957 PWs) bands (ev): -21.2640 -21.2640 -21.2198 -21.2198 -8.0597 -8.0597 -7.9646 -7.9646 -6.1998 -6.1998 -6.0889 -6.0889 -6.0227 -6.0227 -5.7844 -5.7844 3.6683 3.6683 3.7385 3.7385 3.8776 3.8776 3.9546 3.9546 8.2993 8.2993 8.7994 8.7994 9.1736 9.1736 9.7326 9.7326 k = 0.2619 0.4921-0.0000 ( 3956 PWs) bands (ev): -21.2626 -21.2626 -21.2201 -21.2201 -8.0594 -8.0594 -7.9684 -7.9684 -6.1975 -6.1975 -6.0907 -6.0907 -6.0301 -6.0301 -5.7939 -5.7939 3.6615 3.6615 3.7468 3.7468 3.8857 3.8857 3.9964 3.9964 8.2786 8.2786 8.8613 8.8613 9.1527 9.1527 9.7541 9.7541 k = 0.2684 0.5044-0.0000 ( 3952 PWs) bands (ev): -21.2614 -21.2614 -21.2204 -21.2204 -8.0590 -8.0590 -7.9718 -7.9718 -6.1948 -6.1948 -6.0913 -6.0913 -6.0372 -6.0372 -5.8034 -5.8034 3.6566 3.6566 3.7499 3.7499 3.8965 3.8965 4.0387 4.0387 8.2602 8.2602 8.9242 8.9242 9.1316 9.1316 9.7742 9.7742 k = 0.2750 0.5167-0.0000 ( 3960 PWs) bands (ev): -21.2602 -21.2602 -21.2209 -21.2209 -8.0583 -8.0583 -7.9746 -7.9746 -6.1918 -6.1918 -6.0907 -6.0907 -6.0441 -6.0441 -5.8130 -5.8130 3.6537 3.6537 3.7507 3.7507 3.9087 3.9087 4.0794 4.0794 8.2439 8.2439 8.9849 8.9849 9.1138 9.1138 9.7932 9.7932 k = 0.2815 0.5290-0.0000 ( 3956 PWs) bands (ev): -21.2592 -21.2592 -21.2215 -21.2215 -8.0575 -8.0575 -7.9768 -7.9768 -6.1884 -6.1884 -6.0892 -6.0892 -6.0507 -6.0507 -5.8225 -5.8225 3.6529 3.6529 3.7510 3.7510 3.9213 3.9213 4.1170 4.1170 8.2296 8.2296 9.0281 9.0281 9.1141 9.1141 9.8117 9.8117 k = 0.2881 0.5413-0.0000 ( 3960 PWs) bands (ev): -21.2583 -21.2583 -21.2222 -21.2222 -8.0564 -8.0564 -7.9786 -7.9786 -6.1846 -6.1846 -6.0871 -6.0871 -6.0565 -6.0565 -5.8319 -5.8319 3.6540 3.6540 3.7520 3.7520 3.9336 3.9336 4.1507 4.1507 8.2173 8.2173 9.0294 9.0294 9.1567 9.1567 9.8302 9.8302 k = 0.2946 0.5536-0.0000 ( 3956 PWs) bands (ev): -21.2576 -21.2576 -21.2230 -21.2230 -8.0552 -8.0552 -7.9799 -7.9799 -6.1803 -6.1803 -6.0854 -6.0854 -6.0607 -6.0607 -5.8412 -5.8412 3.6572 3.6572 3.7542 3.7542 3.9452 3.9452 4.1800 4.1800 8.2067 8.2067 9.0111 9.0111 9.2186 9.2186 9.8491 9.8491 k = 0.3012 0.5659-0.0000 ( 3960 PWs) bands (ev): -21.2569 -21.2569 -21.2239 -21.2239 -8.0538 -8.0538 -7.9809 -7.9809 -6.1756 -6.1756 -6.0857 -6.0857 -6.0618 -6.0618 -5.8502 -5.8502 3.6623 3.6623 3.7578 3.7578 3.9559 3.9559 4.2044 4.2044 8.1977 8.1977 8.9888 8.9888 9.2836 9.2836 9.8693 9.8693 k = 0.3077 0.5782-0.0000 ( 3956 PWs) bands (ev): -21.2564 -21.2564 -21.2249 -21.2249 -8.0522 -8.0522 -7.9814 -7.9814 -6.1703 -6.1703 -6.0889 -6.0889 -6.0590 -6.0590 -5.8590 -5.8590 3.6691 3.6691 3.7629 3.7629 3.9656 3.9656 4.2238 4.2238 8.1903 8.1903 8.9659 8.9659 9.3471 9.3471 9.8910 9.8910 k = 0.3143 0.5905-0.0000 ( 3950 PWs) bands (ev): -21.2560 -21.2560 -21.2259 -21.2259 -8.0505 -8.0505 -7.9816 -7.9816 -6.1645 -6.1645 -6.0940 -6.0940 -6.0536 -6.0536 -5.8672 -5.8672 3.6777 3.6777 3.7694 3.7694 3.9739 3.9739 4.2380 4.2380 8.1842 8.1842 8.9436 8.9436 9.4066 9.4066 9.9149 9.9149 k = 0.3208 0.6028-0.0000 ( 3952 PWs) bands (ev): -21.2556 -21.2556 -21.2271 -21.2271 -8.0487 -8.0487 -7.9815 -7.9815 -6.1581 -6.1581 -6.0999 -6.0999 -6.0466 -6.0466 -5.8749 -5.8749 3.6879 3.6879 3.7774 3.7774 3.9809 3.9809 4.2471 4.2471 8.1793 8.1793 8.9225 8.9225 9.4599 9.4599 9.9414 9.9414 k = 0.3208 0.6028-0.0000 ( 3952 PWs) bands (ev): -21.2556 -21.2556 -21.2271 -21.2271 -8.0487 -8.0487 -7.9815 -7.9815 -6.1581 -6.1581 -6.0999 -6.0999 -6.0466 -6.0466 -5.8749 -5.8749 3.6879 3.6879 3.7774 3.7774 3.9809 3.9809 4.2471 4.2471 8.1793 8.1793 8.9225 8.9225 9.4599 9.4599 9.9414 9.9414 k = 0.3069 0.6028-0.0000 ( 3951 PWs) bands (ev): -21.2558 -21.2558 -21.2265 -21.2265 -8.0496 -8.0496 -7.9815 -7.9815 -6.1612 -6.1612 -6.0970 -6.0970 -6.0502 -6.0502 -5.8707 -5.8707 3.6831 3.6831 3.7719 3.7719 3.9766 3.9766 4.2440 4.2440 8.1824 8.1824 8.9330 8.9330 9.4368 9.4368 9.9275 9.9275 k = 0.2929 0.6028-0.0000 ( 3958 PWs) bands (ev): -21.2561 -21.2561 -21.2259 -21.2259 -8.0504 -8.0504 -7.9814 -7.9814 -6.1641 -6.1641 -6.0943 -6.0943 -6.0537 -6.0537 -5.8653 -5.8653 3.6790 3.6790 3.7634 3.7634 3.9694 3.9694 4.2413 4.2413 8.1879 8.1879 8.9452 8.9452 9.4147 9.4147 9.9124 9.9124 k = 0.2790 0.6028-0.0000 ( 3959 PWs) bands (ev): -21.2565 -21.2565 -21.2254 -21.2254 -8.0511 -8.0511 -7.9811 -7.9811 -6.1668 -6.1668 -6.0921 -6.0921 -6.0565 -6.0565 -5.8587 -5.8587 3.6755 3.6755 3.7519 3.7519 3.9591 3.9591 4.2396 4.2396 8.1958 8.1958 8.9588 8.9588 9.3949 9.3949 9.8960 9.8960 k = 0.2650 0.6028-0.0000 ( 3961 PWs) bands (ev): -21.2569 -21.2569 -21.2248 -21.2248 -8.0518 -8.0518 -7.9808 -7.9808 -6.1694 -6.1694 -6.0913 -6.0913 -6.0579 -6.0579 -5.8513 -5.8513 3.6725 3.6725 3.7374 3.7374 3.9458 3.9458 4.2391 4.2391 8.2062 8.2062 8.9734 8.9734 9.3784 9.3784 9.8787 9.8787 k = 0.2511 0.6028-0.0000 ( 3963 PWs) bands (ev): -21.2574 -21.2574 -21.2243 -21.2243 -8.0524 -8.0524 -7.9805 -7.9805 -6.1718 -6.1718 -6.0924 -6.0924 -6.0571 -6.0571 -5.8431 -5.8431 3.6701 3.6701 3.7202 3.7202 3.9296 3.9296 4.2403 4.2403 8.2191 8.2191 8.9887 8.9887 9.3657 9.3657 9.8608 9.8608 k = 0.2371 0.6028-0.0000 ( 3959 PWs) bands (ev): -21.2580 -21.2580 -21.2238 -21.2238 -8.0530 -8.0530 -7.9801 -7.9801 -6.1741 -6.1741 -6.0953 -6.0953 -6.0543 -6.0543 -5.8344 -5.8344 3.6679 3.6679 3.7006 3.7006 3.9108 3.9108 4.2432 4.2432 8.2346 8.2346 9.0045 9.0045 9.3573 9.3573 9.8425 9.8425 k = 0.2232 0.6028-0.0000 ( 3957 PWs) bands (ev): -21.2586 -21.2586 -21.2233 -21.2233 -8.0534 -8.0534 -7.9798 -7.9798 -6.1762 -6.1762 -6.0995 -6.0995 -6.0498 -6.0498 -5.8254 -5.8254 3.6651 3.6651 3.6797 3.6797 3.8898 3.8898 4.2476 4.2476 8.2526 8.2526 9.0205 9.0205 9.3534 9.3534 9.8241 9.8241 k = 0.2092 0.6028-0.0000 ( 3953 PWs) bands (ev): -21.2592 -21.2592 -21.2229 -21.2229 -8.0538 -8.0538 -7.9794 -7.9794 -6.1782 -6.1782 -6.1043 -6.1043 -6.0444 -6.0444 -5.8161 -5.8161 3.6516 3.6516 3.6681 3.6681 3.8671 3.8671 4.2535 4.2535 8.2731 8.2731 9.0366 9.0366 9.3539 9.3539 9.8059 9.8059 k = 0.1953 0.6028-0.0000 ( 3953 PWs) bands (ev): -21.2598 -21.2598 -21.2224 -21.2224 -8.0541 -8.0541 -7.9791 -7.9791 -6.1801 -6.1801 -6.1094 -6.1094 -6.0384 -6.0384 -5.8068 -5.8068 3.6272 3.6272 3.6662 3.6662 3.8432 3.8432 4.2604 4.2604 8.2960 8.2960 9.0525 9.0525 9.3586 9.3586 9.7882 9.7882 k = 0.1813 0.6028-0.0000 ( 3949 PWs) bands (ev): -21.2604 -21.2604 -21.2220 -21.2220 -8.0544 -8.0544 -7.9788 -7.9788 -6.1818 -6.1818 -6.1146 -6.1146 -6.0320 -6.0320 -5.7976 -5.7976 3.6009 3.6009 3.6655 3.6655 3.8187 3.8187 4.2681 4.2681 8.3209 8.3209 9.0682 9.0682 9.3670 9.3670 9.7715 9.7715 k = 0.1674 0.6028-0.0000 ( 3946 PWs) bands (ev): -21.2610 -21.2610 -21.2217 -21.2217 -8.0546 -8.0546 -7.9785 -7.9785 -6.1834 -6.1834 -6.1196 -6.1196 -6.0254 -6.0254 -5.7886 -5.7886 3.5741 3.5741 3.6651 3.6651 3.7941 3.7941 4.2764 4.2764 8.3478 8.3478 9.0834 9.0834 9.3786 9.3786 9.7561 9.7561 k = 0.1534 0.6028-0.0000 ( 3946 PWs) bands (ev): -21.2616 -21.2616 -21.2214 -21.2214 -8.0548 -8.0548 -7.9783 -7.9783 -6.1848 -6.1848 -6.1245 -6.1245 -6.0189 -6.0189 -5.7798 -5.7798 3.5472 3.5472 3.6649 3.6649 3.7698 3.7698 4.2849 4.2849 8.3763 8.3763 9.0982 9.0982 9.3928 9.3928 9.7424 9.7424 k = 0.1395 0.6028-0.0000 ( 3946 PWs) bands (ev): -21.2622 -21.2622 -21.2211 -21.2211 -8.0550 -8.0550 -7.9781 -7.9781 -6.1862 -6.1862 -6.1290 -6.1290 -6.0125 -6.0125 -5.7715 -5.7715 3.5209 3.5209 3.6648 3.6648 3.7462 3.7462 4.2935 4.2935 8.4059 8.4059 9.1122 9.1122 9.4087 9.4087 9.7307 9.7307 k = 0.1255 0.6028-0.0000 ( 3938 PWs) bands (ev): -21.2627 -21.2627 -21.2208 -21.2208 -8.0551 -8.0551 -7.9780 -7.9780 -6.1874 -6.1874 -6.1331 -6.1331 -6.0064 -6.0064 -5.7637 -5.7637 3.4955 3.4955 3.6648 3.6648 3.7238 3.7238 4.3019 4.3019 8.4363 8.4363 9.1255 9.1255 9.4254 9.4254 9.7214 9.7214 k = 0.1116 0.6028-0.0000 ( 3934 PWs) bands (ev): -21.2632 -21.2632 -21.2206 -21.2206 -8.0552 -8.0552 -7.9779 -7.9779 -6.1886 -6.1886 -6.1369 -6.1369 -6.0006 -6.0006 -5.7564 -5.7564 3.4716 3.4716 3.6647 3.6647 3.7030 3.7030 4.3098 4.3098 8.4667 8.4667 9.1378 9.1378 9.4419 9.4419 9.7150 9.7150 k = 0.0976 0.6028-0.0000 ( 3938 PWs) bands (ev): -21.2636 -21.2636 -21.2204 -21.2204 -8.0552 -8.0552 -7.9778 -7.9778 -6.1896 -6.1896 -6.1402 -6.1402 -5.9952 -5.9952 -5.7498 -5.7498 3.4495 3.4495 3.6638 3.6638 3.6847 3.6847 4.3173 4.3173 8.4967 8.4967 9.1491 9.1491 9.4571 9.4571 9.7117 9.7117 k = 0.0837 0.6028-0.0000 ( 3936 PWs) bands (ev): -21.2640 -21.2640 -21.2202 -21.2202 -8.0553 -8.0553 -7.9778 -7.9778 -6.1906 -6.1906 -6.1431 -6.1431 -5.9904 -5.9904 -5.7440 -5.7440 3.4296 3.4296 3.6592 3.6592 3.6722 3.6722 4.3240 4.3240 8.5252 8.5252 9.1592 9.1592 9.4703 9.4703 9.7115 9.7115 k = 0.0697 0.6028-0.0000 ( 3940 PWs) bands (ev): -21.2644 -21.2644 -21.2201 -21.2201 -8.0553 -8.0553 -7.9777 -7.9777 -6.1914 -6.1914 -6.1456 -6.1456 -5.9862 -5.9862 -5.7389 -5.7389 3.4122 3.4122 3.6477 3.6477 3.6689 3.6689 4.3299 4.3299 8.5516 8.5516 9.1679 9.1679 9.4810 9.4810 9.7141 9.7141 k = 0.0558 0.6028-0.0000 ( 3944 PWs) bands (ev): -21.2646 -21.2646 -21.2199 -21.2199 -8.0553 -8.0553 -7.9777 -7.9777 -6.1921 -6.1921 -6.1476 -6.1476 -5.9826 -5.9826 -5.7347 -5.7347 3.3976 3.3976 3.6358 3.6358 3.6683 3.6683 4.3349 4.3349 8.5750 8.5750 9.1753 9.1753 9.4890 9.4890 9.7187 9.7187 k = 0.0418 0.6028-0.0000 ( 3943 PWs) bands (ev): -21.2649 -21.2649 -21.2199 -21.2199 -8.0553 -8.0553 -7.9777 -7.9777 -6.1926 -6.1926 -6.1491 -6.1491 -5.9798 -5.9798 -5.7314 -5.7314 3.3860 3.3860 3.6261 3.6261 3.6682 3.6682 4.3388 4.3388 8.5943 8.5943 9.1811 9.1811 9.4946 9.4946 9.7241 9.7241 k = 0.0279 0.6028-0.0000 ( 3946 PWs) bands (ev): -21.2650 -21.2650 -21.2198 -21.2198 -8.0553 -8.0553 -7.9777 -7.9777 -6.1930 -6.1930 -6.1502 -6.1502 -5.9778 -5.9778 -5.7290 -5.7290 3.3776 3.3776 3.6190 3.6190 3.6682 3.6682 4.3417 4.3417 8.6088 8.6088 9.1853 9.1853 9.4981 9.4981 9.7290 9.7290 k = 0.0139 0.6028-0.0000 ( 3952 PWs) bands (ev): -21.2651 -21.2651 -21.2198 -21.2198 -8.0553 -8.0553 -7.9777 -7.9777 -6.1933 -6.1933 -6.1509 -6.1509 -5.9765 -5.9765 -5.7275 -5.7275 3.3725 3.3725 3.6146 3.6146 3.6682 3.6682 4.3434 4.3434 8.6179 8.6179 9.1879 9.1879 9.5001 9.5001 9.7325 9.7325 k = 0.0000 0.6028-0.0000 ( 3954 PWs) bands (ev): -21.2652 -21.2652 -21.2197 -21.2197 -8.0553 -8.0553 -7.9777 -7.9777 -6.1934 -6.1934 -6.1511 -6.1511 -5.9761 -5.9761 -5.7270 -5.7270 3.3708 3.3708 3.6132 3.6132 3.6682 3.6682 4.3440 4.3440 8.6209 8.6209 9.1887 9.1887 9.5007 9.5007 9.7337 9.7337 k = 0.0000 0.6028-0.0000 ( 3954 PWs) bands (ev): -21.2652 -21.2652 -21.2197 -21.2197 -8.0553 -8.0553 -7.9777 -7.9777 -6.1934 -6.1934 -6.1511 -6.1511 -5.9761 -5.9761 -5.7270 -5.7270 3.3708 3.3708 3.6132 3.6132 3.6682 3.6682 4.3440 4.3440 8.6209 8.6209 9.1887 9.1887 9.5007 9.5007 9.7337 9.7337 k = 0.0000 0.6028 0.0136 ( 3948 PWs) bands (ev): -21.2651 -21.2651 -21.2198 -21.2198 -8.0553 -8.0553 -7.9778 -7.9778 -6.1935 -6.1935 -6.1513 -6.1513 -5.9757 -5.9757 -5.7271 -5.7271 3.3711 3.3711 3.6042 3.6042 3.6783 3.6783 4.3437 4.3437 8.6231 8.6231 9.1833 9.1833 9.4886 9.4886 9.7253 9.7253 k = 0.0000 0.6028 0.0272 ( 3948 PWs) bands (ev): -21.2650 -21.2650 -21.2199 -21.2199 -8.0551 -8.0551 -7.9781 -7.9781 -6.1937 -6.1937 -6.1519 -6.1519 -5.9743 -5.9743 -5.7274 -5.7274 3.3720 3.3720 3.5863 3.5863 3.6995 3.6995 4.3429 4.3429 8.6295 8.6295 9.1674 9.1674 9.4508 9.4508 9.7093 9.7093 k = 0.0000 0.6028 0.0408 ( 3950 PWs) bands (ev): -21.2647 -21.2647 -21.2202 -21.2202 -8.0549 -8.0549 -7.9786 -7.9786 -6.1942 -6.1942 -6.1528 -6.1528 -5.9720 -5.9720 -5.7279 -5.7279 3.3735 3.3735 3.5668 3.5668 3.7244 3.7244 4.3416 4.3416 8.6401 8.6401 9.1413 9.1413 9.3879 9.3879 9.6992 9.6992 k = 0.0000 0.6028 0.0544 ( 3948 PWs) bands (ev): -21.2644 -21.2644 -21.2205 -21.2205 -8.0546 -8.0546 -7.9793 -7.9793 -6.1947 -6.1947 -6.1541 -6.1541 -5.9689 -5.9689 -5.7286 -5.7286 3.3755 3.3755 3.5477 3.5477 3.7512 3.7512 4.3397 4.3397 8.6547 8.6547 9.1062 9.1062 9.3067 9.3067 9.6996 9.6996 k = 0.0000 0.6028 0.0680 ( 3946 PWs) bands (ev): -21.2640 -21.2640 -21.2209 -21.2209 -8.0541 -8.0541 -7.9802 -7.9802 -6.1955 -6.1955 -6.1557 -6.1557 -5.9650 -5.9650 -5.7296 -5.7296 3.3780 3.3780 3.5295 3.5295 3.7789 3.7789 4.3374 4.3374 8.6731 8.6731 9.0631 9.0631 9.2159 9.2159 9.7090 9.7090 k = 0.0000 0.6028 0.0817 ( 3944 PWs) bands (ev): -21.2634 -21.2634 -21.2215 -21.2215 -8.0536 -8.0536 -7.9813 -7.9813 -6.1963 -6.1963 -6.1575 -6.1575 -5.9603 -5.9603 -5.7308 -5.7308 3.3809 3.3809 3.5126 3.5126 3.8073 3.8073 4.3346 4.3346 8.6945 8.6945 9.0137 9.0137 9.1216 9.1216 9.7256 9.7256 k = 0.0000 0.6028 0.0953 ( 3944 PWs) bands (ev): -21.2628 -21.2628 -21.2221 -21.2221 -8.0529 -8.0529 -7.9826 -7.9826 -6.1972 -6.1972 -6.1596 -6.1596 -5.9549 -5.9549 -5.7322 -5.7322 3.3842 3.3842 3.4971 3.4971 3.8361 3.8361 4.3314 4.3314 8.7173 8.7173 8.9597 8.9597 9.0287 9.0287 9.7484 9.7484 k = 0.0000 0.6028 0.1089 ( 3948 PWs) bands (ev): -21.2621 -21.2621 -21.2228 -21.2228 -8.0522 -8.0522 -7.9840 -7.9840 -6.1982 -6.1982 -6.1619 -6.1619 -5.9489 -5.9489 -5.7340 -5.7340 3.3878 3.3878 3.4830 3.4830 3.8651 3.8651 4.3278 4.3278 8.7369 8.7369 8.9001 8.9001 8.9464 8.9464 9.7766 9.7766 k = 0.0000 0.6028 0.1225 ( 3950 PWs) bands (ev): -21.2613 -21.2613 -21.2236 -21.2236 -8.0513 -8.0513 -7.9856 -7.9856 -6.1991 -6.1991 -6.1644 -6.1644 -5.9423 -5.9423 -5.7361 -5.7361 3.3915 3.3915 3.4704 3.4704 3.8940 3.8940 4.3238 4.3238 8.7393 8.7393 8.8266 8.8266 8.8997 8.8997 9.8099 9.8099 k = 0.0000 0.6028 0.1361 ( 3948 PWs) bands (ev): -21.2605 -21.2605 -21.2244 -21.2244 -8.0503 -8.0503 -7.9874 -7.9874 -6.2001 -6.2001 -6.1670 -6.1670 -5.9352 -5.9352 -5.7385 -5.7385 3.3954 3.3954 3.4593 3.4593 3.9227 3.9227 4.3195 4.3195 8.7052 8.7052 8.7493 8.7493 8.8999 8.8999 9.8479 9.8479 k = 0.0000 0.6028 0.1497 ( 3956 PWs) bands (ev): -21.2595 -21.2595 -21.2254 -21.2254 -8.0491 -8.0491 -7.9894 -7.9894 -6.2011 -6.2011 -6.1696 -6.1696 -5.9277 -5.9277 -5.7413 -5.7413 3.3992 3.3992 3.4497 3.4497 3.9510 3.9510 4.3149 4.3149 8.6412 8.6412 8.6808 8.6808 8.9298 8.9298 9.8905 9.8905 k = 0.0000 0.6028 0.1633 ( 3952 PWs) bands (ev): -21.2585 -21.2585 -21.2264 -21.2264 -8.0479 -8.0479 -7.9915 -7.9915 -6.2019 -6.2019 -6.1723 -6.1723 -5.9197 -5.9197 -5.7445 -5.7445 3.4030 3.4030 3.4415 3.4415 3.9787 3.9787 4.3101 4.3101 8.5685 8.5685 8.6173 8.6173 8.9732 8.9732 9.9375 9.9375 k = 0.0000 0.6028 0.1769 ( 3954 PWs) bands (ev): -21.2574 -21.2574 -21.2275 -21.2275 -8.0465 -8.0465 -7.9937 -7.9937 -6.2027 -6.2027 -6.1751 -6.1751 -5.9115 -5.9115 -5.7480 -5.7480 3.4065 3.4065 3.4347 3.4347 4.0056 4.0056 4.3050 4.3050 8.4977 8.4977 8.5555 8.5555 9.0244 9.0244 9.9887 9.9887 k = 0.0000 0.6028 0.1905 ( 3948 PWs) bands (ev): -21.2563 -21.2563 -21.2287 -21.2287 -8.0449 -8.0449 -7.9960 -7.9960 -6.2033 -6.2033 -6.1778 -6.1778 -5.9029 -5.9029 -5.7520 -5.7520 3.4097 3.4097 3.4293 3.4293 4.0316 4.0316 4.2996 4.2996 8.4317 8.4317 8.4955 8.4955 9.0813 9.0813 10.0439 10.0439 k = 0.0000 0.6028 0.2041 ( 3950 PWs) bands (ev): -21.2551 -21.2551 -21.2299 -21.2299 -8.0433 -8.0433 -7.9985 -7.9985 -6.2038 -6.2038 -6.1805 -6.1805 -5.8942 -5.8942 -5.7564 -5.7564 3.4125 3.4125 3.4251 3.4251 4.0566 4.0566 4.2940 4.2940 8.3714 8.3714 8.4382 8.4382 9.1432 9.1432 10.1028 10.1028 k = 0.0000 0.6028 0.2177 ( 3948 PWs) bands (ev): -21.2538 -21.2538 -21.2311 -21.2311 -8.0415 -8.0415 -8.0011 -8.0011 -6.2042 -6.2042 -6.1831 -6.1831 -5.8853 -5.8853 -5.7613 -5.7613 3.4146 3.4146 3.4222 3.4222 4.0803 4.0803 4.2881 4.2881 8.3174 8.3174 8.3843 8.3843 9.2094 9.2094 10.1647 10.1647 k = 0.0000 0.6028 0.2314 ( 3950 PWs) bands (ev): -21.2525 -21.2525 -21.2324 -21.2324 -8.0395 -8.0395 -8.0037 -8.0037 -6.2044 -6.2044 -6.1857 -6.1857 -5.8763 -5.8763 -5.7666 -5.7666 3.4158 3.4158 3.4208 3.4208 4.1028 4.1028 4.2818 4.2818 8.2700 8.2700 8.3344 8.3344 9.2799 9.2799 10.2281 10.2281 k = 0.0000 0.6028 0.2450 ( 3948 PWs) bands (ev): -21.2512 -21.2512 -21.2338 -21.2338 -8.0375 -8.0375 -8.0064 -8.0064 -6.2043 -6.2043 -6.1881 -6.1881 -5.8673 -5.8673 -5.7723 -5.7723 3.4160 3.4160 3.4208 3.4208 4.1239 4.1239 4.2751 4.2751 8.2296 8.2296 8.2890 8.2890 9.3543 9.3543 10.2877 10.2877 k = 0.0000 0.6028 0.2586 ( 3948 PWs) bands (ev): -21.2498 -21.2498 -21.2352 -21.2352 -8.0353 -8.0353 -8.0091 -8.0091 -6.2041 -6.2041 -6.1905 -6.1905 -5.8582 -5.8582 -5.7784 -5.7784 3.4160 3.4160 3.4213 3.4213 4.1435 4.1435 4.2679 4.2679 8.1961 8.1961 8.2488 8.2488 9.4326 9.4326 10.3167 10.3167 k = 0.0000 0.6028 0.2722 ( 3950 PWs) bands (ev): -21.2484 -21.2484 -21.2366 -21.2366 -8.0330 -8.0330 -8.0119 -8.0119 -6.2037 -6.2037 -6.1927 -6.1927 -5.8492 -5.8492 -5.7850 -5.7850 3.4162 3.4162 3.4215 3.4215 4.1618 4.1618 4.2600 4.2600 8.1699 8.1699 8.2140 8.2140 9.5146 9.5146 10.2647 10.2647 k = 0.0000 0.6028 0.2858 ( 3950 PWs) bands (ev): -21.2469 -21.2469 -21.2381 -21.2381 -8.0306 -8.0306 -8.0147 -8.0147 -6.2030 -6.2030 -6.1947 -6.1947 -5.8404 -5.8404 -5.7919 -5.7919 3.4167 3.4167 3.4215 3.4215 4.1785 4.1785 4.2515 4.2515 8.1508 8.1508 8.1851 8.1851 9.6001 9.6001 10.1724 10.1724 k = 0.0000 0.6028 0.2994 ( 3948 PWs) bands (ev): -21.2455 -21.2455 -21.2395 -21.2395 -8.0281 -8.0281 -8.0174 -8.0174 -6.2021 -6.2021 -6.1966 -6.1966 -5.8317 -5.8317 -5.7992 -5.7992 3.4176 3.4176 3.4211 3.4211 4.1938 4.1938 4.2422 4.2422 8.1390 8.1390 8.1624 8.1624 9.6890 9.6890 10.0731 10.0731 k = 0.0000 0.6028 0.3130 ( 3948 PWs) bands (ev): -21.2440 -21.2440 -21.2410 -21.2410 -8.0255 -8.0255 -8.0202 -8.0202 -6.2011 -6.2011 -6.1983 -6.1983 -5.8232 -5.8232 -5.8069 -5.8069 3.4185 3.4185 3.4204 3.4204 4.2077 4.2077 4.2318 4.2318 8.1344 8.1344 8.1463 8.1463 9.7811 9.7811 9.9737 9.9737 k = 0.0000 0.6028 0.3266 ( 3948 PWs) bands (ev): -21.2425 -21.2425 -21.2425 -21.2425 -8.0229 -8.0229 -8.0229 -8.0229 -6.1998 -6.1998 -6.1998 -6.1998 -5.8149 -5.8149 -5.8149 -5.8149 3.4195 3.4195 3.4195 3.4195 4.2204 4.2204 4.2204 4.2204 8.1369 8.1369 8.1369 8.1369 9.8761 9.8761 9.8761 9.8761 k = 0.0000 0.6028 0.3266 ( 3948 PWs) bands (ev): -21.2425 -21.2425 -21.2425 -21.2425 -8.0229 -8.0229 -8.0229 -8.0229 -6.1998 -6.1998 -6.1998 -6.1998 -5.8149 -5.8149 -5.8149 -5.8149 3.4195 3.4195 3.4195 3.4195 4.2204 4.2204 4.2204 4.2204 8.1369 8.1369 8.1369 8.1369 9.8761 9.8761 9.8761 9.8761 k = 0.0139 0.6028 0.3266 ( 3952 PWs) bands (ev): -21.2425 -21.2425 -21.2425 -21.2425 -8.0249 -8.0249 -8.0208 -8.0208 -6.2052 -6.2052 -6.1942 -6.1942 -5.8177 -5.8177 -5.8127 -5.8127 3.4210 3.4210 3.4214 3.4214 4.2174 4.2174 4.2229 4.2229 8.1296 8.1296 8.1351 8.1351 9.8665 9.8665 9.8871 9.8871 k = 0.0279 0.6028 0.3266 ( 3958 PWs) bands (ev): -21.2425 -21.2425 -21.2425 -21.2425 -8.0270 -8.0270 -8.0189 -8.0189 -6.2106 -6.2106 -6.1886 -6.1886 -5.8212 -5.8212 -5.8112 -5.8112 3.4259 3.4259 3.4267 3.4267 4.2141 4.2141 4.2251 4.2251 8.1137 8.1137 8.1242 8.1242 9.8588 9.8588 9.8988 9.8988 k = 0.0418 0.6028 0.3266 ( 3948 PWs) bands (ev): -21.2424 -21.2424 -21.2424 -21.2424 -8.0290 -8.0290 -8.0169 -8.0169 -6.2158 -6.2158 -6.1829 -6.1829 -5.8253 -5.8253 -5.8102 -5.8102 3.4342 3.4342 3.4352 3.4352 4.2105 4.2105 4.2270 4.2270 8.0896 8.0896 8.1047 8.1047 9.8527 9.8527 9.9101 9.9101 k = 0.0558 0.6028 0.3266 ( 3954 PWs) bands (ev): -21.2423 -21.2423 -21.2423 -21.2423 -8.0310 -8.0310 -8.0150 -8.0150 -6.2210 -6.2210 -6.1771 -6.1771 -5.8301 -5.8301 -5.8098 -5.8098 3.4458 3.4458 3.4468 3.4468 4.2064 4.2064 4.2286 4.2286 8.0585 8.0585 8.0774 8.0774 9.8479 9.8479 9.9197 9.9197 k = 0.0697 0.6028 0.3266 ( 3954 PWs) bands (ev): -21.2422 -21.2422 -21.2422 -21.2422 -8.0330 -8.0330 -8.0131 -8.0131 -6.2260 -6.2260 -6.1712 -6.1712 -5.8355 -5.8355 -5.8099 -5.8099 3.4605 3.4605 3.4614 3.4614 4.2019 4.2019 4.2300 4.2300 8.0213 8.0213 8.0432 8.0432 9.8439 9.8439 9.9266 9.9266 k = 0.0837 0.6028 0.3266 ( 3958 PWs) bands (ev): -21.2421 -21.2421 -21.2421 -21.2421 -8.0350 -8.0350 -8.0113 -8.0113 -6.2310 -6.2310 -6.1652 -6.1652 -5.8415 -5.8415 -5.8105 -5.8105 3.4782 3.4782 3.4786 3.4786 4.1971 4.1971 4.2311 4.2311 7.9792 7.9792 8.0032 8.0032 9.8403 9.8403 9.9304 9.9304 k = 0.0976 0.6028 0.3266 ( 3964 PWs) bands (ev): -21.2420 -21.2420 -21.2420 -21.2420 -8.0370 -8.0370 -8.0096 -8.0096 -6.2358 -6.2358 -6.1591 -6.1591 -5.8480 -5.8480 -5.8115 -5.8115 3.4983 3.4983 3.4987 3.4987 4.1919 4.1919 4.2322 4.2322 7.9333 7.9333 7.9587 7.9587 9.8368 9.8368 9.9308 9.9308 k = 0.1116 0.6028 0.3266 ( 3964 PWs) bands (ev): -21.2419 -21.2419 -21.2419 -21.2419 -8.0389 -8.0389 -8.0079 -8.0079 -6.2405 -6.2405 -6.1529 -6.1529 -5.8550 -5.8550 -5.8128 -5.8128 3.5201 3.5201 3.5217 3.5217 4.1863 4.1863 4.2331 4.2331 7.8847 7.8847 7.9108 7.9108 9.8334 9.8334 9.9286 9.9286 k = 0.1255 0.6028 0.3266 ( 3962 PWs) bands (ev): -21.2418 -21.2418 -21.2418 -21.2418 -8.0408 -8.0408 -8.0064 -8.0064 -6.2451 -6.2451 -6.1467 -6.1467 -5.8624 -5.8624 -5.8144 -5.8144 3.5436 3.5436 3.5469 3.5469 4.1804 4.1804 4.2341 4.2341 7.8343 7.8343 7.8607 7.8607 9.8304 9.8304 9.9244 9.9244 k = 0.1395 0.6028 0.3266 ( 3964 PWs) bands (ev): -21.2416 -21.2416 -21.2416 -21.2416 -8.0426 -8.0426 -8.0049 -8.0049 -6.2495 -6.2495 -6.1404 -6.1404 -5.8701 -5.8701 -5.8162 -5.8162 3.5684 3.5684 3.5741 3.5741 4.1743 4.1743 4.2352 4.2352 7.7830 7.7830 7.8092 7.8092 9.8279 9.8279 9.9192 9.9192 k = 0.1534 0.6028 0.3266 ( 3964 PWs) bands (ev): -21.2415 -21.2415 -21.2415 -21.2415 -8.0443 -8.0443 -8.0036 -8.0036 -6.2538 -6.2538 -6.1341 -6.1341 -5.8782 -5.8782 -5.8181 -5.8181 3.5940 3.5940 3.6027 3.6027 4.1680 4.1680 4.2365 4.2365 7.7316 7.7316 7.7573 7.7573 9.8266 9.8266 9.9142 9.9142 k = 0.1674 0.6028 0.3266 ( 3968 PWs) bands (ev): -21.2414 -21.2414 -21.2414 -21.2414 -8.0460 -8.0460 -8.0023 -8.0023 -6.2578 -6.2578 -6.1278 -6.1278 -5.8863 -5.8863 -5.8202 -5.8202 3.6201 3.6201 3.6324 3.6324 4.1616 4.1616 4.2381 4.2381 7.6810 7.6810 7.7059 7.7059 9.8269 9.8269 9.9102 9.9102 k = 0.1813 0.6028 0.3266 ( 3970 PWs) bands (ev): -21.2412 -21.2412 -21.2412 -21.2412 -8.0475 -8.0475 -8.0012 -8.0012 -6.2616 -6.2616 -6.1216 -6.1216 -5.8946 -5.8946 -5.8223 -5.8223 3.6460 3.6460 3.6626 3.6626 4.1551 4.1551 4.2402 4.2402 7.6316 7.6316 7.6556 7.6556 9.8292 9.8292 9.9080 9.9080 k = 0.1953 0.6028 0.3266 ( 3970 PWs) bands (ev): -21.2411 -21.2411 -21.2411 -21.2411 -8.0490 -8.0490 -8.0001 -8.0001 -6.2652 -6.2652 -6.1154 -6.1154 -5.9028 -5.9028 -5.8243 -5.8243 3.6713 3.6713 3.6930 3.6930 4.1488 4.1488 4.2429 4.2429 7.5841 7.5841 7.6072 7.6072 9.8339 9.8339 9.9082 9.9082 k = 0.2092 0.6028 0.3266 ( 3972 PWs) bands (ev): -21.2410 -21.2410 -21.2410 -21.2410 -8.0503 -8.0503 -7.9992 -7.9992 -6.2685 -6.2685 -6.1094 -6.1094 -5.9108 -5.9108 -5.8263 -5.8263 3.6955 3.6955 3.7229 3.7229 4.1428 4.1428 4.2463 4.2463 7.5390 7.5390 7.5612 7.5612 9.8411 9.8411 9.9111 9.9111 k = 0.2232 0.6028 0.3266 ( 3966 PWs) bands (ev): -21.2409 -21.2409 -21.2409 -21.2409 -8.0516 -8.0516 -7.9984 -7.9984 -6.2715 -6.2715 -6.1036 -6.1036 -5.9185 -5.9185 -5.8281 -5.8281 3.7180 3.7180 3.7518 3.7518 4.1372 4.1372 4.2504 4.2504 7.4969 7.4969 7.5182 7.5182 9.8508 9.8508 9.9170 9.9170 k = 0.2371 0.6028 0.3266 ( 3958 PWs) bands (ev): -21.2409 -21.2409 -21.2409 -21.2409 -8.0526 -8.0526 -7.9977 -7.9977 -6.2741 -6.2741 -6.0982 -6.0982 -5.9256 -5.9256 -5.8298 -5.8298 3.7385 3.7385 3.7791 3.7791 4.1323 4.1323 4.2552 4.2552 7.4581 7.4581 7.4786 7.4786 9.8630 9.8630 9.9258 9.9258 k = 0.2511 0.6028 0.3266 ( 3960 PWs) bands (ev): -21.2409 -21.2409 -21.2409 -21.2409 -8.0536 -8.0536 -7.9970 -7.9970 -6.2763 -6.2763 -6.0932 -6.0932 -5.9321 -5.9321 -5.8313 -5.8313 3.7566 3.7566 3.8040 3.8040 4.1283 4.1283 4.2607 4.2607 7.4230 7.4230 7.4428 7.4428 9.8772 9.8772 9.9372 9.9372 k = 0.2650 0.6028 0.3266 ( 3962 PWs) bands (ev): -21.2409 -21.2409 -21.2409 -21.2409 -8.0543 -8.0543 -7.9965 -7.9965 -6.2781 -6.2781 -6.0887 -6.0887 -5.9378 -5.9378 -5.8325 -5.8325 3.7722 3.7722 3.8261 3.8261 4.1254 4.1254 4.2666 4.2666 7.3921 7.3921 7.4113 7.4113 9.8930 9.8930 9.9507 9.9507 k = 0.2790 0.6028 0.3266 ( 3958 PWs) bands (ev): -21.2409 -21.2409 -21.2409 -21.2409 -8.0549 -8.0549 -7.9961 -7.9961 -6.2794 -6.2794 -6.0849 -6.0849 -5.9424 -5.9424 -5.8335 -5.8335 3.7850 3.7850 3.8449 3.8449 4.1236 4.1236 4.2728 4.2728 7.3656 7.3656 7.3844 7.3844 9.9094 9.9094 9.9654 9.9654 k = 0.2929 0.6028 0.3266 ( 3952 PWs) bands (ev): -21.2410 -21.2410 -21.2410 -21.2410 -8.0553 -8.0553 -7.9957 -7.9957 -6.2803 -6.2803 -6.0820 -6.0820 -5.9457 -5.9457 -5.8343 -5.8343 3.7953 3.7953 3.8601 3.8601 4.1231 4.1231 4.2788 4.2788 7.3438 7.3438 7.3624 7.3624 9.9254 9.9254 9.9803 9.9803 k = 0.3069 0.6028 0.3266 ( 3952 PWs) bands (ev): -21.2411 -21.2411 -21.2411 -21.2411 -8.0554 -8.0554 -7.9953 -7.9953 -6.2806 -6.2806 -6.0801 -6.0801 -5.9477 -5.9477 -5.8348 -5.8348 3.8030 3.8030 3.8715 3.8715 4.1236 4.1236 4.2842 4.2842 7.3270 7.3270 7.3454 7.3454 9.9398 9.9398 9.9940 9.9940 k = 0.3208 0.6028 0.3266 ( 3966 PWs) bands (ev): -21.2413 -21.2413 -21.2413 -21.2413 -8.0553 -8.0553 -7.9949 -7.9949 -6.2803 -6.2803 -6.0791 -6.0791 -5.9481 -5.9481 -5.8350 -5.8350 3.8084 3.8084 3.8793 3.8793 4.1248 4.1248 4.2886 4.2886 7.3153 7.3153 7.3336 7.3336 9.9511 9.9511 10.0050 10.0050 k = 0.3208 0.6028 0.3266 ( 3966 PWs) bands (ev): -21.2413 -21.2413 -21.2413 -21.2413 -8.0553 -8.0553 -7.9949 -7.9949 -6.2803 -6.2803 -6.0791 -6.0791 -5.9481 -5.9481 -5.8350 -5.8350 3.8084 3.8084 3.8793 3.8793 4.1248 4.1248 4.2886 4.2886 7.3153 7.3153 7.3336 7.3336 9.9511 9.9511 10.0050 10.0050 k = 0.3143 0.5905 0.3266 ( 3954 PWs) bands (ev): -21.2409 -21.2409 -21.2409 -21.2409 -8.0557 -8.0557 -7.9956 -7.9956 -6.2812 -6.2812 -6.0805 -6.0805 -5.9479 -5.9479 -5.8346 -5.8346 3.7991 3.7991 3.8664 3.8664 4.1206 4.1206 4.2792 4.2792 7.3373 7.3373 7.3556 7.3556 9.9266 9.9266 9.9806 9.9806 k = 0.3077 0.5782 0.3266 ( 3954 PWs) bands (ev): -21.2406 -21.2406 -21.2406 -21.2406 -8.0557 -8.0557 -7.9962 -7.9962 -6.2815 -6.2815 -6.0826 -6.0826 -5.9464 -5.9464 -5.8338 -5.8338 3.7899 3.7899 3.8539 3.8539 4.1135 4.1135 4.2670 4.2670 7.3644 7.3644 7.3827 7.3827 9.8938 9.8938 9.9473 9.9473 k = 0.3012 0.5659 0.3266 ( 3966 PWs) bands (ev): -21.2404 -21.2404 -21.2404 -21.2404 -8.0554 -8.0554 -7.9967 -7.9967 -6.2811 -6.2811 -6.0850 -6.0850 -5.9436 -5.9436 -5.8326 -5.8326 3.7811 3.7811 3.8422 3.8422 4.1032 4.1032 4.2518 4.2518 7.3966 7.3966 7.4150 7.4150 9.8544 9.8544 9.9071 9.9071 k = 0.2946 0.5536 0.3266 ( 3966 PWs) bands (ev): -21.2403 -21.2403 -21.2403 -21.2403 -8.0547 -8.0547 -7.9970 -7.9970 -6.2801 -6.2801 -6.0876 -6.0876 -5.9398 -5.9398 -5.8311 -5.8311 3.7729 3.7729 3.8317 3.8317 4.0897 4.0897 4.2336 4.2336 7.4336 7.4336 7.4522 7.4522 9.8101 9.8101 9.8620 9.8620 k = 0.2881 0.5413 0.3266 ( 3966 PWs) bands (ev): -21.2403 -21.2403 -21.2403 -21.2403 -8.0537 -8.0537 -7.9971 -7.9971 -6.2783 -6.2783 -6.0901 -6.0901 -5.9353 -5.9353 -5.8292 -5.8292 3.7655 3.7655 3.8226 3.8226 4.0729 4.0729 4.2126 4.2126 7.4752 7.4752 7.4941 7.4941 9.7626 9.7626 9.8137 9.8137 k = 0.2815 0.5290 0.3266 ( 3966 PWs) bands (ev): -21.2404 -21.2404 -21.2404 -21.2404 -8.0523 -8.0523 -7.9970 -7.9970 -6.2759 -6.2759 -6.0924 -6.0924 -5.9303 -5.9303 -5.8270 -5.8270 3.7592 3.7592 3.8150 3.8150 4.0530 4.0530 4.1889 4.1889 7.5211 7.5211 7.5404 7.5404 9.7132 9.7132 9.7638 9.7638 k = 0.2750 0.5167 0.3266 ( 3966 PWs) bands (ev): -21.2406 -21.2406 -21.2406 -21.2406 -8.0505 -8.0505 -7.9966 -7.9966 -6.2726 -6.2726 -6.0943 -6.0943 -5.9247 -5.9247 -5.8246 -5.8246 3.7539 3.7539 3.8091 3.8091 4.0302 4.0302 4.1627 4.1627 7.5711 7.5711 7.5908 7.5908 9.6632 9.6632 9.7132 9.7132 k = 0.2684 0.5044 0.3266 ( 3970 PWs) bands (ev): -21.2409 -21.2409 -21.2409 -21.2409 -8.0483 -8.0483 -7.9959 -7.9959 -6.2687 -6.2687 -6.0957 -6.0957 -5.9189 -5.9189 -5.8219 -5.8219 3.7497 3.7497 3.8049 3.8049 4.0048 4.0048 4.1343 4.1343 7.6247 7.6247 7.6450 7.6450 9.6133 9.6133 9.6631 9.6631 k = 0.2619 0.4921 0.3266 ( 3970 PWs) bands (ev): -21.2414 -21.2414 -21.2414 -21.2414 -8.0456 -8.0456 -7.9950 -7.9950 -6.2640 -6.2640 -6.0966 -6.0966 -5.9128 -5.9128 -5.8190 -5.8190 3.7464 3.7464 3.8023 3.8023 3.9771 3.9771 4.1042 4.1042 7.6816 7.6816 7.7026 7.7026 9.5644 9.5644 9.6142 9.6142 k = 0.2553 0.4798 0.3266 ( 3972 PWs) bands (ev): -21.2419 -21.2419 -21.2419 -21.2419 -8.0426 -8.0426 -7.9937 -7.9937 -6.2585 -6.2585 -6.0969 -6.0969 -5.9066 -5.9066 -5.8160 -5.8160 3.7438 3.7438 3.8009 3.8009 3.9477 3.9477 4.0730 4.0730 7.7414 7.7414 7.7631 7.7631 9.5170 9.5170 9.5670 9.5670 k = 0.2488 0.4675 0.3266 ( 3972 PWs) bands (ev): -21.2426 -21.2426 -21.2426 -21.2426 -8.0391 -8.0391 -7.9920 -7.9920 -6.2523 -6.2523 -6.0965 -6.0965 -5.9003 -5.9003 -5.8128 -5.8128 3.7413 3.7413 3.7997 3.7997 3.9181 3.9181 4.0415 4.0415 7.8036 7.8036 7.8262 7.8262 9.4717 9.4717 9.5220 9.5220 k = 0.2422 0.4552 0.3266 ( 3972 PWs) bands (ev): -21.2434 -21.2434 -21.2434 -21.2434 -8.0351 -8.0351 -7.9901 -7.9901 -6.2454 -6.2454 -6.0955 -6.0955 -5.8939 -5.8939 -5.8095 -5.8095 3.7379 3.7379 3.7959 3.7959 3.8912 3.8912 4.0110 4.0110 7.8678 7.8678 7.8913 7.8913 9.4289 9.4289 9.4798 9.4798 k = 0.2357 0.4429 0.3266 ( 3962 PWs) bands (ev): -21.2444 -21.2444 -21.2444 -21.2444 -8.0308 -8.0308 -7.9877 -7.9877 -6.2378 -6.2378 -6.0937 -6.0937 -5.8874 -5.8874 -5.8060 -5.8060 3.7322 3.7322 3.7836 3.7836 3.8731 3.8731 3.9831 3.9831 7.9335 7.9335 7.9580 7.9580 9.3889 9.3889 9.4405 9.4405 k = 0.2291 0.4306 0.3266 ( 3948 PWs) bands (ev): -21.2454 -21.2454 -21.2454 -21.2454 -8.0261 -8.0261 -7.9851 -7.9851 -6.2295 -6.2295 -6.0913 -6.0913 -5.8810 -5.8810 -5.8025 -5.8025 3.7220 3.7220 3.7584 3.7584 3.8685 3.8685 3.9603 3.9603 8.0001 8.0001 8.0257 8.0257 9.3522 9.3522 9.4047 9.4047 k = 0.2226 0.4183 0.3266 ( 3948 PWs) bands (ev): -21.2465 -21.2465 -21.2465 -21.2465 -8.0210 -8.0210 -7.9820 -7.9820 -6.2205 -6.2205 -6.0882 -6.0882 -5.8745 -5.8745 -5.7988 -5.7988 3.7050 3.7050 3.7233 3.7233 3.8744 3.8744 3.9450 3.9450 8.0670 8.0670 8.0938 8.0938 9.3189 9.3189 9.3724 9.3724 k = 0.2161 0.4060 0.3266 ( 3942 PWs) bands (ev): -21.2478 -21.2478 -21.2478 -21.2478 -8.0155 -8.0155 -7.9787 -7.9787 -6.2110 -6.2110 -6.0843 -6.0843 -5.8681 -5.8681 -5.7950 -5.7950 3.6799 3.6799 3.6828 3.6828 3.8867 3.8867 3.9386 3.9386 8.1337 8.1337 8.1616 8.1616 9.2894 9.2894 9.3439 9.3439 k = 0.2095 0.3937 0.3266 ( 3942 PWs) bands (ev): -21.2491 -21.2491 -21.2491 -21.2491 -8.0097 -8.0097 -7.9750 -7.9750 -6.2008 -6.2008 -6.0798 -6.0798 -5.8616 -5.8616 -5.7911 -5.7911 3.6389 3.6389 3.6472 3.6472 3.9034 3.9034 3.9409 3.9409 8.1993 8.1993 8.2283 8.2283 9.2639 9.2639 9.3194 9.3194 k = 0.2030 0.3814 0.3266 ( 3942 PWs) bands (ev): -21.2506 -21.2506 -21.2506 -21.2506 -8.0036 -8.0036 -7.9710 -7.9710 -6.1902 -6.1902 -6.0747 -6.0747 -5.8551 -5.8551 -5.7871 -5.7871 3.5927 3.5927 3.6082 3.6082 3.9235 3.9235 3.9506 3.9506 8.2632 8.2632 8.2931 8.2931 9.2426 9.2426 9.2991 9.2991 k = 0.1964 0.3691 0.3266 ( 3942 PWs) bands (ev): -21.2521 -21.2521 -21.2521 -21.2521 -7.9972 -7.9972 -7.9667 -7.9667 -6.1790 -6.1790 -6.0690 -6.0690 -5.8485 -5.8485 -5.7830 -5.7830 3.5447 3.5447 3.5645 3.5645 3.9467 3.9467 3.9664 3.9664 8.3245 8.3245 8.3552 8.3552 9.2257 9.2257 9.2829 9.2829 k = 0.1899 0.3568 0.3266 ( 3946 PWs) bands (ev): -21.2537 -21.2537 -21.2537 -21.2537 -7.9905 -7.9905 -7.9622 -7.9622 -6.1674 -6.1674 -6.0628 -6.0628 -5.8419 -5.8419 -5.7787 -5.7787 3.4952 3.4952 3.5174 3.5174 3.9726 3.9726 3.9870 3.9870 8.3826 8.3826 8.4137 8.4137 9.2133 9.2133 9.2708 9.2708 k = 0.1833 0.3445 0.3266 ( 3948 PWs) bands (ev): -21.2554 -21.2554 -21.2554 -21.2554 -7.9837 -7.9837 -7.9574 -7.9574 -6.1554 -6.1554 -6.0560 -6.0560 -5.8352 -5.8352 -5.7742 -5.7742 3.4446 3.4446 3.4678 3.4678 4.0011 4.0011 4.0116 4.0116 8.4368 8.4368 8.4677 8.4677 9.2051 9.2051 9.2624 9.2624 k = 0.1768 0.3322 0.3266 ( 3944 PWs) bands (ev): -21.2571 -21.2571 -21.2571 -21.2571 -7.9767 -7.9767 -7.9524 -7.9524 -6.1431 -6.1431 -6.0488 -6.0488 -5.8284 -5.8284 -5.7696 -5.7696 3.3931 3.3931 3.4163 3.4163 4.0322 4.0322 4.0396 4.0396 8.4865 8.4865 8.5165 8.5165 9.2010 9.2010 9.2573 9.2573 k = 0.1702 0.3199 0.3266 ( 3948 PWs) bands (ev): -21.2589 -21.2589 -21.2589 -21.2589 -7.9696 -7.9696 -7.9473 -7.9473 -6.1306 -6.1306 -6.0413 -6.0413 -5.8214 -5.8214 -5.7647 -5.7647 3.3407 3.3407 3.3635 3.3635 4.0655 4.0655 4.0706 4.0706 8.5313 8.5313 8.5597 8.5597 9.2000 9.2000 9.2545 9.2545 k = 0.1637 0.3076 0.3266 ( 3960 PWs) bands (ev): -21.2608 -21.2608 -21.2608 -21.2608 -7.9625 -7.9625 -7.9420 -7.9420 -6.1179 -6.1179 -6.0336 -6.0336 -5.8141 -5.8141 -5.7595 -5.7595 3.2877 3.2877 3.3096 3.3096 4.1011 4.1011 4.1043 4.1043 8.5711 8.5711 8.5972 8.5972 9.2012 9.2012 9.2529 9.2529 k = 0.1571 0.2953 0.3266 ( 3964 PWs) bands (ev): -21.2627 -21.2627 -21.2627 -21.2627 -7.9553 -7.9553 -7.9367 -7.9367 -6.1052 -6.1052 -6.0257 -6.0257 -5.8066 -5.8066 -5.7541 -5.7541 3.2344 3.2344 3.2551 3.2551 4.1386 4.1386 4.1404 4.1404 8.6062 8.6062 8.6291 8.6291 9.2031 9.2031 9.2511 9.2511 k = 0.1506 0.2830 0.3266 ( 3966 PWs) bands (ev): -21.2646 -21.2646 -21.2646 -21.2646 -7.9481 -7.9481 -7.9312 -7.9312 -6.0925 -6.0925 -6.0177 -6.0177 -5.7987 -5.7987 -5.7483 -5.7483 3.1808 3.1808 3.2002 3.2002 4.1781 4.1781 4.1786 4.1786 8.6369 8.6369 8.6560 8.6560 9.2040 9.2040 9.2474 9.2474 k = 0.1440 0.2706 0.3266 ( 3962 PWs) bands (ev): -21.2665 -21.2665 -21.2665 -21.2665 -7.9409 -7.9409 -7.9258 -7.9258 -6.0800 -6.0800 -6.0098 -6.0098 -5.7904 -5.7904 -5.7422 -5.7422 3.1271 3.1271 3.1452 3.1452 4.2187 4.2187 4.2192 4.2192 8.6639 8.6639 8.6787 8.6787 9.2024 9.2024 9.2406 9.2406 k = 0.1375 0.2583 0.3266 ( 3958 PWs) bands (ev): -21.2685 -21.2685 -21.2685 -21.2685 -7.9339 -7.9339 -7.9203 -7.9203 -6.0677 -6.0677 -6.0020 -6.0020 -5.7817 -5.7817 -5.7356 -5.7356 3.0737 3.0737 3.0903 3.0903 4.2605 4.2605 4.2618 4.2618 8.6877 8.6877 8.6980 8.6980 9.1968 9.1968 9.2293 9.2293 k = 0.1309 0.2460 0.3266 ( 3946 PWs) bands (ev): -21.2704 -21.2704 -21.2704 -21.2704 -7.9270 -7.9270 -7.9149 -7.9149 -6.0557 -6.0557 -5.9945 -5.9945 -5.7725 -5.7725 -5.7287 -5.7287 3.0206 3.0206 3.0358 3.0358 4.3036 4.3036 4.3056 4.3056 8.7092 8.7092 8.7148 8.7148 9.1867 9.1867 9.2130 9.2130 k = 0.1244 0.2337 0.3266 ( 3938 PWs) bands (ev): -21.2723 -21.2723 -21.2723 -21.2723 -7.9202 -7.9202 -7.9095 -7.9095 -6.0441 -6.0441 -5.9873 -5.9873 -5.7628 -5.7628 -5.7213 -5.7213 2.9681 2.9681 2.9818 2.9818 4.3479 4.3479 4.3505 4.3505 8.7290 8.7290 8.7297 8.7297 9.1716 9.1716 9.1915 9.1915 k = 0.1178 0.2214 0.3266 ( 3940 PWs) bands (ev): -21.2742 -21.2742 -21.2742 -21.2742 -7.9137 -7.9137 -7.9043 -7.9043 -6.0330 -6.0330 -5.9805 -5.9805 -5.7527 -5.7527 -5.7135 -5.7135 2.9163 2.9163 2.9287 2.9287 4.3930 4.3930 4.3961 4.3961 8.7433 8.7433 8.7477 8.7477 9.1519 9.1519 9.1651 9.1651 k = 0.1113 0.2091 0.3266 ( 3936 PWs) bands (ev): -21.2761 -21.2761 -21.2761 -21.2761 -7.9074 -7.9074 -7.8992 -7.8992 -6.0225 -6.0225 -5.9742 -5.9742 -5.7421 -5.7421 -5.7052 -5.7052 2.8656 2.8656 2.8766 2.8766 4.4387 4.4387 4.4422 4.4422 8.7560 8.7560 8.7657 8.7657 9.1284 9.1284 9.1348 9.1348 k = 0.1048 0.1968 0.3266 ( 3936 PWs) bands (ev): -21.2779 -21.2779 -21.2779 -21.2779 -7.9013 -7.9013 -7.8942 -7.8942 -6.0127 -6.0127 -5.9684 -5.9684 -5.7311 -5.7311 -5.6966 -5.6966 2.8161 2.8161 2.8258 2.8258 4.4847 4.4847 4.4885 4.4885 8.7679 8.7679 8.7834 8.7834 9.1013 9.1013 9.1021 9.1021 k = 0.0982 0.1845 0.3266 ( 3942 PWs) bands (ev): -21.2797 -21.2797 -21.2797 -21.2797 -7.8955 -7.8955 -7.8895 -7.8895 -6.0035 -6.0035 -5.9631 -5.9631 -5.7198 -5.7198 -5.6877 -5.6877 2.7681 2.7681 2.7766 2.7766 4.5305 4.5305 4.5346 4.5346 8.7791 8.7791 8.8010 8.8010 9.0659 9.0659 9.0746 9.0746 k = 0.0917 0.1722 0.3266 ( 3946 PWs) bands (ev): -21.2814 -21.2814 -21.2814 -21.2814 -7.8901 -7.8901 -7.8849 -7.8849 -5.9950 -5.9950 -5.9584 -5.9584 -5.7083 -5.7083 -5.6786 -5.6786 2.7217 2.7217 2.7291 2.7291 4.5760 4.5760 4.5802 4.5802 8.7890 8.7890 8.8185 8.8185 9.0299 9.0299 9.0473 9.0473 k = 0.0851 0.1599 0.3266 ( 3944 PWs) bands (ev): -21.2830 -21.2830 -21.2830 -21.2830 -7.8850 -7.8850 -7.8806 -7.8806 -5.9873 -5.9873 -5.9542 -5.9542 -5.6966 -5.6966 -5.6693 -5.6693 2.6773 2.6773 2.6837 2.6837 4.6206 4.6206 4.6250 4.6250 8.7968 8.7968 8.8353 8.8353 8.9950 8.9950 9.0225 9.0225 k = 0.0786 0.1476 0.3266 ( 3932 PWs) bands (ev): -21.2846 -21.2846 -21.2846 -21.2846 -7.8802 -7.8802 -7.8765 -7.8765 -5.9803 -5.9803 -5.9506 -5.9506 -5.6850 -5.6850 -5.6600 -5.6600 2.6351 2.6351 2.6405 2.6405 4.6642 4.6642 4.6686 4.6686 8.8011 8.8011 8.8495 8.8495 8.9643 8.9643 9.0027 9.0027 k = 0.0720 0.1353 0.3266 ( 3940 PWs) bands (ev): -21.2861 -21.2861 -21.2861 -21.2861 -7.8757 -7.8757 -7.8727 -7.8727 -5.9739 -5.9739 -5.9475 -5.9475 -5.6736 -5.6736 -5.6509 -5.6509 2.5952 2.5952 2.5998 2.5998 4.7062 4.7062 4.7106 4.7106 8.7999 8.7999 8.8551 8.8551 8.9444 8.9444 8.9905 8.9905 k = 0.0655 0.1230 0.3266 ( 3944 PWs) bands (ev): -21.2874 -21.2874 -21.2874 -21.2874 -7.8717 -7.8717 -7.8692 -7.8692 -5.9682 -5.9682 -5.9448 -5.9448 -5.6624 -5.6624 -5.6419 -5.6419 2.5580 2.5580 2.5618 2.5618 4.7463 4.7463 4.7506 4.7506 8.7923 8.7923 8.8443 8.8443 8.9441 8.9441 8.9876 8.9876 k = 0.0589 0.1107 0.3266 ( 3940 PWs) bands (ev): -21.2887 -21.2887 -21.2887 -21.2887 -7.8680 -7.8680 -7.8660 -7.8660 -5.9631 -5.9631 -5.9426 -5.9426 -5.6517 -5.6517 -5.6334 -5.6334 2.5235 2.5235 2.5267 2.5267 4.7841 4.7841 4.7883 4.7883 8.7791 8.7791 8.8216 8.8216 8.9591 8.9591 8.9939 8.9939 k = 0.0524 0.0984 0.3266 ( 3940 PWs) bands (ev): -21.2898 -21.2898 -21.2898 -21.2898 -7.8647 -7.8647 -7.8631 -7.8631 -5.9586 -5.9586 -5.9408 -5.9408 -5.6416 -5.6416 -5.6254 -5.6254 2.4921 2.4921 2.4948 2.4948 4.8193 4.8193 4.8232 4.8232 8.7625 8.7625 8.7957 8.7957 8.9812 8.9812 9.0074 9.0074 k = 0.0458 0.0861 0.3266 ( 3944 PWs) bands (ev): -21.2909 -21.2909 -21.2908 -21.2908 -7.8617 -7.8617 -7.8605 -7.8605 -5.9547 -5.9547 -5.9394 -5.9394 -5.6322 -5.6322 -5.6181 -5.6181 2.4639 2.4639 2.4660 2.4660 4.8513 4.8513 4.8549 4.8549 8.7448 8.7448 8.7704 8.7704 9.0066 9.0066 9.0260 9.0260 k = 0.0393 0.0738 0.3266 ( 3948 PWs) bands (ev): -21.2918 -21.2918 -21.2918 -21.2918 -7.8592 -7.8592 -7.8582 -7.8582 -5.9512 -5.9512 -5.9384 -5.9384 -5.6236 -5.6236 -5.6117 -5.6117 2.4391 2.4391 2.4408 2.4408 4.8800 4.8800 4.8833 4.8833 8.7275 8.7275 8.7473 8.7473 9.0337 9.0337 9.0480 9.0480 k = 0.0327 0.0615 0.3266 ( 3944 PWs) bands (ev): -21.2925 -21.2925 -21.2925 -21.2925 -7.8570 -7.8570 -7.8563 -7.8563 -5.9482 -5.9482 -5.9377 -5.9377 -5.6160 -5.6160 -5.6061 -5.6061 2.4179 2.4179 2.4192 2.4192 4.9050 4.9050 4.9078 4.9078 8.7118 8.7118 8.7270 8.7270 9.0614 9.0614 9.0718 9.0718 k = 0.0262 0.0492 0.3266 ( 3946 PWs) bands (ev): -21.2932 -21.2932 -21.2932 -21.2932 -7.8553 -7.8553 -7.8547 -7.8547 -5.9457 -5.9457 -5.9374 -5.9374 -5.6095 -5.6095 -5.6016 -5.6016 2.4003 2.4003 2.4013 2.4013 4.9259 4.9259 4.9282 4.9282 8.6985 8.6985 8.7098 8.7098 9.0883 9.0883 9.0958 9.0958 k = 0.0196 0.0369 0.3266 ( 3938 PWs) bands (ev): -21.2937 -21.2937 -21.2937 -21.2937 -7.8539 -7.8539 -7.8535 -7.8535 -5.9435 -5.9435 -5.9373 -5.9373 -5.6041 -5.6041 -5.5982 -5.5982 2.3865 2.3865 2.3872 2.3872 4.9425 4.9425 4.9443 4.9443 8.6880 8.6880 8.6960 8.6960 9.1130 9.1130 9.1181 9.1181 k = 0.0131 0.0246 0.3266 ( 3932 PWs) bands (ev): -21.2940 -21.2940 -21.2940 -21.2940 -7.8529 -7.8529 -7.8526 -7.8526 -5.9416 -5.9416 -5.9376 -5.9376 -5.5999 -5.5999 -5.5960 -5.5960 2.3766 2.3766 2.3771 2.3771 4.9547 4.9547 4.9559 4.9559 8.6806 8.6806 8.6858 8.6858 9.1333 9.1333 9.1365 9.1365 k = 0.0065 0.0123 0.3266 ( 3920 PWs) bands (ev): -21.2942 -21.2942 -21.2942 -21.2942 -7.8523 -7.8523 -7.8521 -7.8521 -5.9401 -5.9401 -5.9381 -5.9381 -5.5970 -5.5970 -5.5950 -5.5950 2.3707 2.3707 2.3709 2.3709 4.9622 4.9622 4.9628 4.9628 8.6766 8.6766 8.6791 8.6791 9.1472 9.1472 9.1487 9.1487 k = 0.0000 0.0000 0.3266 ( 3920 PWs) bands (ev): -21.2943 -21.2943 -21.2943 -21.2943 -7.8520 -7.8520 -7.8520 -7.8520 -5.9390 -5.9390 -5.9390 -5.9390 -5.5954 -5.5954 -5.5954 -5.5954 2.3688 2.3688 2.3688 2.3688 4.9649 4.9649 4.9649 4.9649 8.6761 8.6761 8.6761 8.6761 9.1525 9.1525 9.1525 9.1525 k = 0.0000 0.0000 0.3266 ( 3920 PWs) bands (ev): -21.2943 -21.2943 -21.2943 -21.2943 -7.8520 -7.8520 -7.8520 -7.8520 -5.9390 -5.9390 -5.9390 -5.9390 -5.5954 -5.5954 -5.5954 -5.5954 2.3688 2.3688 2.3688 2.3688 4.9649 4.9649 4.9649 4.9649 8.6761 8.6761 8.6761 8.6761 9.1525 9.1525 9.1525 9.1525 k = 0.0000 0.0000 0.3130 ( 3926 PWs) bands (ev): -21.2972 -21.2972 -21.2915 -21.2915 -7.8628 -7.8628 -7.8413 -7.8413 -5.9568 -5.9568 -5.9209 -5.9209 -5.5987 -5.5987 -5.5921 -5.5921 2.3203 2.3203 2.4166 2.4166 4.9314 4.9314 4.9995 4.9995 8.6526 8.6526 8.6991 8.6991 9.1452 9.1452 9.1623 9.1623 k = 0.0000 0.0000 0.2994 ( 3930 PWs) bands (ev): -21.3000 -21.3000 -21.2886 -21.2886 -7.8736 -7.8736 -7.8306 -7.8306 -5.9742 -5.9742 -5.9027 -5.9027 -5.6019 -5.6019 -5.5888 -5.5888 2.2714 2.2714 2.4634 2.4634 4.8995 4.8995 5.0350 5.0350 8.6290 8.6290 8.7211 8.7211 9.1404 9.1404 9.1744 9.1744 k = 0.0000 0.0000 0.2858 ( 3938 PWs) bands (ev): -21.3028 -21.3028 -21.2858 -21.2858 -7.8843 -7.8843 -7.8201 -7.8201 -5.9913 -5.9913 -5.8843 -5.8843 -5.6051 -5.6051 -5.5855 -5.5855 2.2223 2.2223 2.5090 2.5090 4.8692 4.8692 5.0712 5.0712 8.6058 8.6058 8.7414 8.7414 9.1381 9.1381 9.1890 9.1890 k = 0.0000 0.0000 0.2722 ( 3936 PWs) bands (ev): -21.3056 -21.3056 -21.2830 -21.2830 -7.8950 -7.8950 -7.8098 -7.8098 -6.0079 -6.0079 -5.8659 -5.8659 -5.6083 -5.6083 -5.5823 -5.5823 2.1734 2.1734 2.5531 2.5531 4.8409 4.8409 5.1078 5.1078 8.5834 8.5834 8.7597 8.7597 9.1382 9.1382 9.2058 9.2058 k = 0.0000 0.0000 0.2586 ( 3936 PWs) bands (ev): -21.3083 -21.3083 -21.2803 -21.2803 -7.9055 -7.9055 -7.7997 -7.7997 -6.0240 -6.0240 -5.8476 -5.8476 -5.6114 -5.6114 -5.5791 -5.5791 2.1248 2.1248 2.5954 2.5954 4.8146 4.8146 5.1445 5.1445 8.5619 8.5619 8.7753 8.7753 9.1406 9.1406 9.2249 9.2249 k = 0.0000 0.0000 0.2450 ( 3940 PWs) bands (ev): -21.3109 -21.3109 -21.2776 -21.2776 -7.9158 -7.9158 -7.7899 -7.7899 -6.0396 -6.0396 -5.8294 -5.8294 -5.6144 -5.6144 -5.5759 -5.5759 2.0769 2.0769 2.6359 2.6359 4.7906 4.7906 5.1808 5.1808 8.5416 8.5416 8.7882 8.7882 9.1454 9.1454 9.2462 9.2462 k = 0.0000 0.0000 0.2314 ( 3952 PWs) bands (ev): -21.3135 -21.3135 -21.2750 -21.2750 -7.9259 -7.9259 -7.7804 -7.7804 -6.0545 -6.0545 -5.8114 -5.8114 -5.6173 -5.6173 -5.5728 -5.5728 2.0299 2.0299 2.6741 2.6741 4.7689 4.7689 5.2167 5.2167 8.5227 8.5227 8.7982 8.7982 9.1524 9.1524 9.2694 9.2694 k = 0.0000 0.0000 0.2177 ( 3948 PWs) bands (ev): -21.3160 -21.3160 -21.2724 -21.2724 -7.9358 -7.9358 -7.7713 -7.7713 -6.0688 -6.0688 -5.7938 -5.7938 -5.6201 -5.6201 -5.5699 -5.5699 1.9841 1.9841 2.7101 2.7101 4.7497 4.7497 5.2519 5.2519 8.5052 8.5052 8.8057 8.8057 9.1616 9.1616 9.2947 9.2947 k = 0.0000 0.0000 0.2041 ( 3948 PWs) bands (ev): -21.3184 -21.3184 -21.2700 -21.2700 -7.9452 -7.9452 -7.7625 -7.7625 -6.0824 -6.0824 -5.7767 -5.7767 -5.6228 -5.6228 -5.5670 -5.5670 1.9397 1.9397 2.7436 2.7436 4.7329 4.7329 5.2859 5.2859 8.4893 8.4893 8.8113 8.8113 9.1727 9.1727 9.3218 9.3218 k = 0.0000 0.0000 0.1905 ( 3944 PWs) bands (ev): -21.3207 -21.3207 -21.2677 -21.2677 -7.9543 -7.9543 -7.7541 -7.7541 -6.0952 -6.0952 -5.7600 -5.7600 -5.6253 -5.6253 -5.5642 -5.5642 1.8970 1.8970 2.7745 2.7745 4.7186 4.7186 5.3186 5.3186 8.4751 8.4751 8.8155 8.8155 9.1857 9.1857 9.3506 9.3506 k = 0.0000 0.0000 0.1769 ( 3938 PWs) bands (ev): -21.3229 -21.3229 -21.2654 -21.2654 -7.9630 -7.9630 -7.7462 -7.7462 -6.1073 -6.1073 -5.7440 -5.7440 -5.6277 -5.6277 -5.5616 -5.5616 1.8561 1.8561 2.8029 2.8029 4.7066 4.7066 5.3498 5.3498 8.4624 8.4624 8.8190 8.8190 9.2003 9.2003 9.3809 9.3809 k = 0.0000 0.0000 0.1633 ( 3940 PWs) bands (ev): -21.3249 -21.3249 -21.2633 -21.2633 -7.9713 -7.9713 -7.7387 -7.7387 -6.1186 -6.1186 -5.7288 -5.7288 -5.6299 -5.6299 -5.5591 -5.5591 1.8173 1.8173 2.8286 2.8286 4.6968 4.6968 5.3793 5.3793 8.4514 8.4514 8.8224 8.8224 9.2164 9.2164 9.4124 9.4124 k = 0.0000 0.0000 0.1497 ( 3942 PWs) bands (ev): -21.3269 -21.3269 -21.2614 -21.2614 -7.9790 -7.9790 -7.7318 -7.7318 -6.1291 -6.1291 -5.7144 -5.7144 -5.6320 -5.6320 -5.5567 -5.5567 1.7808 1.7808 2.8517 2.8517 4.6892 4.6892 5.4068 5.4068 8.4420 8.4420 8.8261 8.8261 9.2337 9.2337 9.4448 9.4448 k = 0.0000 0.0000 0.1361 ( 3946 PWs) bands (ev): -21.3286 -21.3286 -21.2595 -21.2595 -7.9862 -7.9862 -7.7254 -7.7254 -6.1388 -6.1388 -5.7010 -5.7010 -5.6337 -5.6337 -5.5545 -5.5545 1.7467 1.7467 2.8722 2.8722 4.6834 4.6834 5.4323 5.4323 8.4340 8.4340 8.8303 8.8303 9.2518 9.2518 9.4776 9.4776 k = 0.0000 0.0000 0.1225 ( 3950 PWs) bands (ev): -21.3303 -21.3303 -21.2579 -21.2579 -7.9928 -7.9928 -7.7195 -7.7195 -6.1475 -6.1475 -5.6886 -5.6886 -5.6353 -5.6353 -5.5525 -5.5525 1.7154 1.7154 2.8902 2.8902 4.6792 4.6792 5.4555 5.4555 8.4275 8.4275 8.8351 8.8351 9.2706 9.2706 9.5100 9.5100 k = 0.0000 0.0000 0.1089 ( 3946 PWs) bands (ev): -21.3318 -21.3318 -21.2563 -21.2563 -7.9988 -7.9988 -7.7142 -7.7142 -6.1554 -6.1554 -5.6776 -5.6776 -5.6364 -5.6364 -5.5507 -5.5507 1.6869 1.6869 2.9059 2.9059 4.6765 4.6765 5.4765 5.4765 8.4223 8.4223 8.8405 8.8405 9.2895 9.2895 9.5406 9.5406 k = 0.0000 0.0000 0.0953 ( 3944 PWs) bands (ev): -21.3331 -21.3331 -21.2550 -21.2550 -8.0042 -8.0042 -7.7094 -7.7094 -6.1625 -6.1625 -5.6680 -5.6680 -5.6371 -5.6371 -5.5490 -5.5490 1.6613 1.6613 2.9193 2.9193 4.6750 4.6750 5.4951 5.4951 8.4183 8.4183 8.8462 8.8462 9.3081 9.3081 9.5659 9.5659 k = 0.0000 0.0000 0.0817 ( 3942 PWs) bands (ev): -21.3343 -21.3343 -21.2538 -21.2538 -8.0089 -8.0089 -7.7053 -7.7053 -6.1686 -6.1686 -5.6602 -5.6602 -5.6370 -5.6370 -5.5476 -5.5476 1.6389 1.6389 2.9305 2.9305 4.6742 4.6742 5.5113 5.5113 8.4153 8.4153 8.8522 8.8522 9.3260 9.3260 9.5755 9.5755 k = 0.0000 0.0000 0.0680 ( 3937 PWs) bands (ev): -21.3352 -21.3352 -21.2528 -21.2528 -8.0129 -8.0129 -7.7018 -7.7018 -6.1737 -6.1737 -5.6547 -5.6547 -5.6358 -5.6358 -5.5463 -5.5463 1.6197 1.6197 2.9397 2.9397 4.6741 4.6741 5.5250 5.5250 8.4131 8.4131 8.8579 8.8579 9.3425 9.3425 9.5628 9.5628 k = 0.0000 0.0000 0.0544 ( 3945 PWs) bands (ev): -21.3361 -21.3361 -21.2519 -21.2519 -8.0162 -8.0162 -7.6989 -7.6989 -6.1780 -6.1780 -5.6515 -5.6515 -5.6333 -5.6333 -5.5453 -5.5453 1.6039 1.6039 2.9471 2.9471 4.6744 4.6744 5.5362 5.5362 8.4116 8.4116 8.8632 8.8632 9.3571 9.3571 9.5424 9.5424 k = 0.0000 0.0000 0.0408 ( 3941 PWs) bands (ev): -21.3367 -21.3367 -21.2513 -21.2513 -8.0188 -8.0188 -7.6966 -7.6966 -6.1813 -6.1813 -5.6500 -5.6500 -5.6304 -5.6304 -5.5445 -5.5445 1.5915 1.5915 2.9527 2.9527 4.6749 4.6749 5.5450 5.5450 8.4107 8.4107 8.8677 8.8677 9.3693 9.3693 9.5237 9.5237 k = 0.0000 0.0000 0.0272 ( 3937 PWs) bands (ev): -21.3372 -21.3372 -21.2508 -21.2508 -8.0207 -8.0207 -7.6950 -7.6950 -6.1837 -6.1837 -5.6494 -5.6494 -5.6278 -5.6278 -5.5439 -5.5439 1.5826 1.5826 2.9566 2.9566 4.6753 4.6753 5.5512 5.5512 8.4101 8.4101 8.8712 8.8712 9.3785 9.3785 9.5094 9.5094 k = 0.0000 0.0000 0.0136 ( 3941 PWs) bands (ev): -21.3374 -21.3374 -21.2505 -21.2505 -8.0218 -8.0218 -7.6940 -7.6940 -6.1851 -6.1851 -5.6492 -5.6492 -5.6261 -5.6261 -5.5436 -5.5436 1.5772 1.5772 2.9590 2.9590 4.6756 4.6756 5.5549 5.5549 8.4098 8.4098 8.8733 8.8733 9.3842 9.3842 9.5005 9.5005 k = 0.0000 0.0000 0.0000 ( 3939 PWs) bands (ev): -21.3375 -21.3375 -21.2504 -21.2504 -8.0222 -8.0222 -7.6937 -7.6937 -6.1856 -6.1856 -5.6492 -5.6492 -5.6255 -5.6255 -5.5434 -5.5434 1.5754 1.5754 2.9597 2.9597 4.6758 4.6758 5.5562 5.5562 8.4097 8.4097 8.8741 8.8741 9.3862 9.3862 9.4975 9.4975 k = 0.0000 0.0000 0.0000 ( 3939 PWs) bands (ev): -21.3375 -21.3375 -21.2504 -21.2504 -8.0222 -8.0222 -7.6937 -7.6937 -6.1856 -6.1856 -5.6492 -5.6492 -5.6255 -5.6255 -5.5434 -5.5434 1.5754 1.5754 2.9597 2.9597 4.6758 4.6758 5.5562 5.5562 8.4097 8.4097 8.8741 8.8741 9.3862 9.3862 9.4975 9.4975 k =-0.0122 0.0065 0.0000 ( 3944 PWs) bands (ev): -21.3374 -21.3374 -21.2504 -21.2504 -8.0222 -8.0222 -7.6940 -7.6940 -6.1857 -6.1857 -5.6497 -5.6497 -5.6259 -5.6259 -5.5440 -5.5440 1.5779 1.5779 2.9616 2.9616 4.6749 4.6749 5.5522 5.5522 8.4120 8.4120 8.8749 8.8749 9.3884 9.3884 9.4937 9.4937 k =-0.0244 0.0130 0.0000 ( 3942 PWs) bands (ev): -21.3372 -21.3372 -21.2503 -21.2503 -8.0222 -8.0222 -7.6950 -7.6950 -6.1860 -6.1860 -5.6512 -5.6512 -5.6271 -5.6271 -5.5455 -5.5455 1.5851 1.5851 2.9673 2.9673 4.6723 4.6723 5.5405 5.5405 8.4187 8.4187 8.8772 8.8772 9.3951 9.3951 9.4825 9.4825 k =-0.0366 0.0195 0.0000 ( 3962 PWs) bands (ev): -21.3368 -21.3368 -21.2502 -21.2502 -8.0222 -8.0222 -7.6966 -7.6966 -6.1866 -6.1866 -5.6538 -5.6538 -5.6291 -5.6291 -5.5480 -5.5480 1.5971 1.5971 2.9768 2.9768 4.6680 4.6680 5.5212 5.5212 8.4295 8.4295 8.8804 8.8804 9.4061 9.4061 9.4640 9.4640 k =-0.0488 0.0260 0.0000 ( 3958 PWs) bands (ev): -21.3362 -21.3362 -21.2501 -21.2501 -8.0222 -8.0222 -7.6988 -7.6988 -6.1874 -6.1874 -5.6573 -5.6573 -5.6322 -5.6322 -5.5513 -5.5513 1.6140 1.6140 2.9899 2.9899 4.6620 4.6620 5.4950 5.4950 8.4439 8.4439 8.8837 8.8837 9.4211 9.4211 9.4392 9.4392 k =-0.0610 0.0325 0.0000 ( 3956 PWs) bands (ev): -21.3355 -21.3355 -21.2499 -21.2499 -8.0222 -8.0222 -7.7017 -7.7017 -6.1884 -6.1884 -5.6617 -5.6617 -5.6362 -5.6362 -5.5553 -5.5553 1.6355 1.6355 3.0067 3.0067 4.6544 4.6544 5.4623 5.4623 8.4612 8.4612 8.8861 8.8861 9.4065 9.4065 9.4421 9.4421 k =-0.0732 0.0389 0.0000 ( 3950 PWs) bands (ev): -21.3346 -21.3346 -21.2498 -21.2498 -8.0222 -8.0222 -7.7052 -7.7052 -6.1896 -6.1896 -5.6668 -5.6668 -5.6415 -5.6415 -5.5599 -5.5599 1.6615 1.6615 3.0269 3.0269 4.6452 4.6452 5.4239 5.4239 8.4806 8.4806 8.8868 8.8868 9.3697 9.3697 9.4661 9.4661 k =-0.0854 0.0454 0.0000 ( 3948 PWs) bands (ev): -21.3336 -21.3336 -21.2495 -21.2495 -8.0222 -8.0222 -7.7092 -7.7092 -6.1910 -6.1910 -5.6728 -5.6728 -5.6481 -5.6481 -5.5648 -5.5648 1.6920 1.6920 3.0503 3.0503 4.6345 4.6345 5.3805 5.3805 8.5013 8.5013 8.8852 8.8852 9.3280 9.3280 9.4946 9.4946 k =-0.0976 0.0519 0.0000 ( 3956 PWs) bands (ev): -21.3324 -21.3324 -21.2493 -21.2493 -8.0222 -8.0222 -7.7139 -7.7139 -6.1926 -6.1926 -5.6794 -5.6794 -5.6560 -5.6560 -5.5700 -5.5700 1.7267 1.7267 3.0769 3.0769 4.6222 4.6222 5.3330 5.3330 8.5222 8.5222 8.8816 8.8816 9.2823 9.2823 9.5273 9.5273 k =-0.1098 0.0584 0.0000 ( 3960 PWs) bands (ev): -21.3311 -21.3311 -21.2490 -21.2490 -8.0222 -8.0222 -7.7191 -7.7191 -6.1944 -6.1944 -5.6867 -5.6867 -5.6652 -5.6652 -5.5753 -5.5753 1.7656 1.7656 3.1064 3.1064 4.6086 4.6086 5.2819 5.2819 8.5422 8.5422 8.8769 8.8769 9.2336 9.2336 9.5643 9.5643 k =-0.1220 0.0649 0.0000 ( 3960 PWs) bands (ev): -21.3296 -21.3296 -21.2487 -21.2487 -8.0223 -8.0223 -7.7249 -7.7249 -6.1964 -6.1964 -5.6948 -5.6948 -5.6755 -5.6755 -5.5806 -5.5806 1.8083 1.8083 3.1385 3.1385 4.5936 4.5936 5.2282 5.2282 8.5597 8.5597 8.8730 8.8730 9.1826 9.1826 9.6055 9.6055 k =-0.1341 0.0714 0.0000 ( 3958 PWs) bands (ev): -21.3281 -21.3281 -21.2484 -21.2484 -8.0224 -8.0224 -7.7312 -7.7312 -6.1985 -6.1985 -5.7037 -5.7037 -5.6867 -5.6867 -5.5858 -5.5858 1.8548 1.8548 3.1731 3.1731 4.5774 4.5774 5.1724 5.1724 8.5729 8.5729 8.8723 8.8723 9.1302 9.1302 9.6508 9.6508 k =-0.1463 0.0779 0.0000 ( 3954 PWs) bands (ev): -21.3264 -21.3264 -21.2481 -21.2481 -8.0224 -8.0224 -7.7380 -7.7380 -6.2007 -6.2007 -5.7140 -5.7140 -5.6982 -5.6982 -5.5910 -5.5910 1.9048 1.9048 3.2098 3.2098 4.5601 4.5601 5.1152 5.1152 8.5804 8.5804 8.8771 8.8771 9.0772 9.0772 9.7003 9.7003 k =-0.1585 0.0844 0.0000 ( 3954 PWs) bands (ev): -21.3245 -21.3245 -21.2478 -21.2478 -8.0225 -8.0225 -7.7452 -7.7452 -6.2030 -6.2030 -5.7260 -5.7260 -5.7091 -5.7091 -5.5963 -5.5963 1.9580 1.9580 3.2483 3.2483 4.5416 4.5416 5.0571 5.0571 8.5815 8.5815 8.8883 8.8883 9.0251 9.0251 9.7537 9.7537 k =-0.1707 0.0909 0.0000 ( 3954 PWs) bands (ev): -21.3226 -21.3226 -21.2474 -21.2474 -8.0226 -8.0226 -7.7529 -7.7529 -6.2054 -6.2054 -5.7401 -5.7401 -5.7192 -5.7192 -5.6015 -5.6015 2.0142 2.0142 3.2883 3.2883 4.5223 4.5223 4.9987 4.9987 8.5769 8.5769 8.9018 8.9018 8.9789 8.9789 9.8104 9.8104 k =-0.1829 0.0974 0.0000 ( 3954 PWs) bands (ev): -21.3205 -21.3205 -21.2471 -21.2471 -8.0228 -8.0228 -7.7610 -7.7610 -6.2079 -6.2079 -5.7557 -5.7557 -5.7286 -5.7286 -5.6067 -5.6067 2.0731 2.0731 3.3295 3.3295 4.5021 4.5021 4.9403 4.9403 8.5682 8.5682 8.8911 8.8911 8.9648 8.9648 9.8647 9.8647 k =-0.1951 0.1038 0.0000 ( 3960 PWs) bands (ev): -21.3184 -21.3184 -21.2468 -21.2468 -8.0229 -8.0229 -7.7695 -7.7695 -6.2104 -6.2104 -5.7724 -5.7724 -5.7375 -5.7375 -5.6120 -5.6120 2.1345 2.1345 3.3715 3.3715 4.4812 4.4812 4.8825 4.8825 8.5574 8.5574 8.8479 8.8479 8.9902 8.9902 9.8474 9.8474 k =-0.2073 0.1103 0.0000 ( 3966 PWs) bands (ev): -21.3162 -21.3162 -21.2465 -21.2465 -8.0231 -8.0231 -7.7783 -7.7783 -6.2128 -6.2128 -5.7899 -5.7899 -5.7460 -5.7460 -5.6174 -5.6174 2.1981 2.1981 3.4140 3.4140 4.4596 4.4596 4.8255 4.8255 8.5464 8.5464 8.7986 8.7986 9.0282 9.0282 9.7999 9.7999 k =-0.2195 0.1168 0.0000 ( 3972 PWs) bands (ev): -21.3139 -21.3139 -21.2463 -21.2463 -8.0232 -8.0232 -7.7874 -7.7874 -6.2153 -6.2153 -5.8080 -5.8080 -5.7542 -5.7542 -5.6228 -5.6228 2.2635 2.2635 3.4566 3.4566 4.4375 4.4375 4.7698 4.7698 8.5363 8.5363 8.7491 8.7491 9.0720 9.0720 9.7523 9.7523 k =-0.2317 0.1233 0.0000 ( 3970 PWs) bands (ev): -21.3115 -21.3115 -21.2460 -21.2460 -8.0234 -8.0234 -7.7968 -7.7968 -6.2177 -6.2177 -5.8264 -5.8264 -5.7621 -5.7621 -5.6283 -5.6283 2.3305 2.3305 3.4988 3.4988 4.4151 4.4151 4.7157 4.7157 8.5284 8.5284 8.7009 8.7009 9.1202 9.1202 9.7060 9.7060 k =-0.2439 0.1298 0.0000 ( 3974 PWs) bands (ev): -21.3091 -21.3091 -21.2458 -21.2458 -8.0235 -8.0235 -7.8064 -7.8064 -6.2200 -6.2200 -5.8451 -5.8451 -5.7696 -5.7696 -5.6339 -5.6339 2.3986 2.3986 3.5404 3.5404 4.3923 4.3923 4.6635 4.6635 8.5230 8.5230 8.6546 8.6546 9.1719 9.1719 9.6615 9.6615 k =-0.2561 0.1363 0.0000 ( 3970 PWs) bands (ev): -21.3066 -21.3066 -21.2457 -21.2457 -8.0236 -8.0236 -7.8161 -7.8161 -6.2222 -6.2222 -5.8639 -5.8639 -5.7767 -5.7767 -5.6395 -5.6395 2.4677 2.4677 3.5808 3.5808 4.3693 4.3693 4.6135 4.6135 8.5202 8.5202 8.6109 8.6109 9.2266 9.2266 9.6187 9.6187 k =-0.2683 0.1428 0.0000 ( 3972 PWs) bands (ev): -21.3041 -21.3041 -21.2456 -21.2456 -8.0237 -8.0237 -7.8260 -7.8260 -6.2242 -6.2242 -5.8826 -5.8826 -5.7834 -5.7834 -5.6452 -5.6452 2.5373 2.5373 3.6199 3.6199 4.3461 4.3461 4.5659 4.5659 8.5182 8.5182 8.5724 8.5724 9.2841 9.2841 9.5779 9.5779 k =-0.2805 0.1493 0.0000 ( 3968 PWs) bands (ev): -21.3015 -21.3015 -21.2455 -21.2455 -8.0237 -8.0237 -7.8360 -7.8360 -6.2260 -6.2260 -5.9013 -5.9013 -5.7896 -5.7896 -5.6510 -5.6510 2.6070 2.6070 3.6571 3.6571 4.3228 4.3228 4.5212 4.5212 8.5058 8.5058 8.5504 8.5504 9.3439 9.3439 9.5391 9.5391 k =-0.2927 0.1558 0.0000 ( 3968 PWs) bands (ev): -21.2989 -21.2989 -21.2455 -21.2455 -8.0237 -8.0237 -7.8460 -7.8460 -6.2276 -6.2276 -5.9197 -5.9197 -5.7954 -5.7954 -5.6567 -5.6567 2.6765 2.6765 3.6920 3.6920 4.2996 4.2996 4.4795 4.4795 8.4757 8.4757 8.5526 8.5526 9.4054 9.4054 9.5028 9.5028 k =-0.3049 0.1623 0.0000 ( 3960 PWs) bands (ev): -21.2963 -21.2963 -21.2456 -21.2456 -8.0235 -8.0235 -7.8560 -7.8560 -6.2289 -6.2289 -5.9379 -5.9379 -5.8006 -5.8006 -5.6625 -5.6625 2.7454 2.7454 3.7245 3.7245 4.2764 4.2764 4.4412 4.4412 8.4415 8.4415 8.5652 8.5652 9.4556 9.4556 9.4819 9.4819 k =-0.3171 0.1687 0.0000 ( 3960 PWs) bands (ev): -21.2937 -21.2937 -21.2457 -21.2457 -8.0232 -8.0232 -7.8660 -7.8660 -6.2299 -6.2299 -5.9557 -5.9557 -5.8054 -5.8054 -5.6682 -5.6682 2.8133 2.8133 3.7540 3.7540 4.2533 4.2533 4.4065 4.4065 8.4081 8.4081 8.5832 8.5832 9.4313 9.4313 9.5393 9.5393 k =-0.3293 0.1752 0.0000 ( 3970 PWs) bands (ev): -21.2912 -21.2912 -21.2459 -21.2459 -8.0228 -8.0228 -7.8758 -7.8758 -6.2305 -6.2305 -5.9730 -5.9730 -5.8096 -5.8096 -5.6739 -5.6739 2.8799 2.8799 3.7802 3.7802 4.2306 4.2306 4.3756 4.3756 8.3766 8.3766 8.6054 8.6054 9.4010 9.4010 9.6064 9.6064 k =-0.3415 0.1817 0.0000 ( 3972 PWs) bands (ev): -21.2886 -21.2886 -21.2462 -21.2462 -8.0223 -8.0223 -7.8856 -7.8856 -6.2308 -6.2308 -5.9899 -5.9899 -5.8134 -5.8134 -5.6795 -5.6795 2.9446 2.9446 3.8029 3.8029 4.2084 4.2084 4.3486 4.3486 8.3473 8.3473 8.6312 8.6312 9.3723 9.3723 9.6754 9.6754 k =-0.3537 0.1882 0.0000 ( 3976 PWs) bands (ev): -21.2861 -21.2861 -21.2466 -21.2466 -8.0215 -8.0215 -7.8951 -7.8951 -6.2307 -6.2307 -6.0062 -6.0062 -5.8166 -5.8166 -5.6849 -5.6849 3.0071 3.0071 3.8219 3.8219 4.1871 4.1871 4.3255 4.3255 8.3201 8.3201 8.6599 8.6599 9.3455 9.3455 9.7455 9.7455 k =-0.3659 0.1947 0.0000 ( 3968 PWs) bands (ev): -21.2835 -21.2835 -21.2470 -21.2470 -8.0206 -8.0206 -7.9044 -7.9044 -6.2302 -6.2302 -6.0218 -6.0218 -5.8194 -5.8194 -5.6902 -5.6902 3.0670 3.0670 3.8371 3.8371 4.1671 4.1671 4.3060 4.3060 8.2952 8.2952 8.6910 8.6910 9.3209 9.3209 9.8163 9.8163 k =-0.3780 0.2012 0.0000 ( 3968 PWs) bands (ev): -21.2811 -21.2811 -21.2476 -21.2476 -8.0194 -8.0194 -7.9135 -7.9135 -6.2293 -6.2293 -6.0368 -6.0368 -5.8218 -5.8218 -5.6953 -5.6953 3.1238 3.1238 3.8483 3.8483 4.1486 4.1486 4.2900 4.2900 8.2726 8.2726 8.7237 8.7237 9.2984 9.2984 9.8875 9.8875 k =-0.3902 0.2077 0.0000 ( 3972 PWs) bands (ev): -21.2787 -21.2787 -21.2482 -21.2482 -8.0180 -8.0180 -7.9223 -7.9223 -6.2280 -6.2280 -6.0510 -6.0510 -5.8237 -5.8237 -5.7001 -5.7001 3.1771 3.1771 3.8559 3.8559 4.1320 4.1320 4.2772 4.2772 8.2522 8.2522 8.7572 8.7572 9.2780 9.2780 9.9585 9.9585 k =-0.4024 0.2142 0.0000 ( 3968 PWs) bands (ev): -21.2763 -21.2763 -21.2489 -21.2489 -8.0163 -8.0163 -7.9307 -7.9307 -6.2262 -6.2262 -6.0644 -6.0644 -5.8252 -5.8252 -5.7047 -5.7047 3.2265 3.2265 3.8601 3.8601 4.1173 4.1173 4.2672 4.2672 8.2340 8.2340 8.7907 8.7907 9.2599 9.2599 10.0288 10.0288 k =-0.4146 0.2207 0.0000 ( 3956 PWs) bands (ev): -21.2741 -21.2741 -21.2497 -21.2497 -8.0143 -8.0143 -7.9387 -7.9387 -6.2242 -6.2242 -6.0769 -6.0769 -5.8264 -5.8264 -5.7089 -5.7089 3.2716 3.2716 3.8616 3.8616 4.1047 4.1047 4.2596 4.2596 8.2181 8.2181 8.8232 8.8232 9.2440 9.2440 10.0977 10.0977 k =-0.4268 0.2272 0.0000 ( 3952 PWs) bands (ev): -21.2719 -21.2719 -21.2506 -21.2506 -8.0121 -8.0121 -7.9464 -7.9464 -6.2218 -6.2218 -6.0884 -6.0884 -5.8273 -5.8273 -5.7126 -5.7126 3.3118 3.3118 3.8609 3.8609 4.0940 4.0940 4.2539 4.2539 8.2044 8.2044 8.8538 8.8538 9.2303 9.2303 10.1643 10.1643 k =-0.4390 0.2336 0.0000 ( 3948 PWs) bands (ev): -21.2699 -21.2699 -21.2516 -21.2516 -8.0095 -8.0095 -7.9535 -7.9535 -6.2192 -6.2192 -6.0988 -6.0988 -5.8279 -5.8279 -5.7160 -5.7160 3.3468 3.3468 3.8589 3.8589 4.0851 4.0851 4.2499 4.2499 8.1928 8.1928 8.8815 8.8815 9.2188 9.2188 10.2276 10.2276 k =-0.4512 0.2401 0.0000 ( 3950 PWs) bands (ev): -21.2679 -21.2679 -21.2526 -21.2526 -8.0068 -8.0068 -7.9601 -7.9601 -6.2165 -6.2165 -6.1078 -6.1078 -5.8284 -5.8284 -5.7188 -5.7188 3.3762 3.3762 3.8561 3.8561 4.0780 4.0780 4.2471 4.2471 8.1834 8.1834 8.9056 8.9056 9.2096 9.2096 10.2862 10.2862 k =-0.4634 0.2466 0.0000 ( 3954 PWs) bands (ev): -21.2662 -21.2662 -21.2537 -21.2537 -8.0039 -8.0039 -7.9660 -7.9660 -6.2140 -6.2140 -6.1153 -6.1153 -5.8287 -5.8287 -5.7210 -5.7210 3.3995 3.3995 3.8531 3.8531 4.0726 4.0726 4.2453 4.2453 8.1761 8.1761 8.9251 8.9251 9.2026 9.2026 10.3379 10.3379 k =-0.4756 0.2531 0.0000 ( 3948 PWs) bands (ev): -21.2647 -21.2647 -21.2547 -21.2547 -8.0010 -8.0010 -7.9710 -7.9710 -6.2119 -6.2119 -6.1211 -6.1211 -5.8288 -5.8288 -5.7226 -5.7226 3.4165 3.4165 3.8507 3.8507 4.0687 4.0687 4.2441 4.2441 8.1709 8.1709 8.9395 8.9395 9.1976 9.1976 10.3799 10.3799 k =-0.4878 0.2596 0.0000 ( 3944 PWs) bands (ev): -21.2636 -21.2636 -21.2554 -21.2554 -7.9988 -7.9988 -7.9746 -7.9746 -6.2104 -6.2104 -6.1247 -6.1247 -5.8289 -5.8289 -5.7236 -5.7236 3.4268 3.4268 3.8490 3.8490 4.0664 4.0664 4.2434 4.2434 8.1678 8.1678 8.9483 8.9483 9.1947 9.1947 10.4080 10.4080 k =-0.5000 0.2661 0.0000 ( 3948 PWs) bands (ev): -21.2632 -21.2632 -21.2558 -21.2558 -7.9978 -7.9978 -7.9760 -7.9760 -6.2099 -6.2099 -6.1259 -6.1259 -5.8290 -5.8290 -5.7240 -5.7240 3.4303 3.4303 3.8485 3.8485 4.0656 4.0656 4.2432 4.2432 8.1667 8.1667 8.9513 8.9513 9.1938 9.1938 10.4181 10.4181 k =-0.5000 0.2661 0.0000 ( 3948 PWs) bands (ev): -21.2632 -21.2632 -21.2558 -21.2558 -7.9978 -7.9978 -7.9760 -7.9760 -6.2099 -6.2099 -6.1259 -6.1259 -5.8290 -5.8290 -5.7240 -5.7240 3.4303 3.4303 3.8485 3.8485 4.0656 4.0656 4.2432 4.2432 8.1667 8.1667 8.9513 8.9513 9.1938 9.1938 10.4181 10.4181 k =-0.4934 0.2786-0.0000 ( 3948 PWs) bands (ev): -21.2632 -21.2632 -21.2557 -21.2557 -7.9980 -7.9980 -7.9759 -7.9759 -6.2097 -6.2097 -6.1257 -6.1257 -5.8297 -5.8297 -5.7246 -5.7246 3.4324 3.4324 3.8493 3.8493 4.0649 4.0649 4.2424 4.2424 8.1668 8.1668 8.9523 8.9523 9.1904 9.1904 10.4179 10.4179 k =-0.4867 0.2910-0.0000 ( 3954 PWs) bands (ev): -21.2631 -21.2631 -21.2555 -21.2555 -7.9984 -7.9984 -7.9757 -7.9757 -6.2092 -6.2092 -6.1250 -6.1250 -5.8319 -5.8319 -5.7266 -5.7266 3.4389 3.4389 3.8518 3.8518 4.0626 4.0626 4.2398 4.2398 8.1669 8.1669 8.9555 8.9555 9.1807 9.1807 10.4173 10.4173 k =-0.4801 0.3035-0.0000 ( 3962 PWs) bands (ev): -21.2629 -21.2629 -21.2552 -21.2552 -7.9991 -7.9991 -7.9754 -7.9754 -6.2083 -6.2083 -6.1239 -6.1239 -5.8356 -5.8356 -5.7299 -5.7299 3.4495 3.4495 3.8559 3.8559 4.0589 4.0589 4.2356 4.2356 8.1670 8.1670 8.9607 8.9607 9.1654 9.1654 10.4165 10.4165 k =-0.4735 0.3160-0.0000 ( 3968 PWs) bands (ev): -21.2627 -21.2627 -21.2548 -21.2548 -8.0001 -8.0001 -7.9750 -7.9750 -6.2070 -6.2070 -6.1223 -6.1223 -5.8407 -5.8407 -5.7345 -5.7345 3.4642 3.4642 3.8615 3.8615 4.0537 4.0537 4.2299 4.2299 8.1673 8.1673 8.9678 8.9678 9.1458 9.1458 10.4158 10.4158 k =-0.4668 0.3284-0.0000 ( 3964 PWs) bands (ev): -21.2625 -21.2625 -21.2543 -21.2543 -8.0013 -8.0013 -7.9746 -7.9746 -6.2054 -6.2054 -6.1204 -6.1204 -5.8471 -5.8471 -5.7403 -5.7403 3.4827 3.4827 3.8683 3.8683 4.0471 4.0471 4.2227 4.2227 8.1675 8.1675 8.9763 8.9763 9.1237 9.1237 10.4155 10.4155 k =-0.4602 0.3409-0.0000 ( 3956 PWs) bands (ev): -21.2622 -21.2622 -21.2536 -21.2536 -8.0027 -8.0027 -7.9742 -7.9742 -6.2034 -6.2034 -6.1181 -6.1181 -5.8547 -5.8547 -5.7472 -5.7472 3.5049 3.5049 3.8760 3.8760 4.0393 4.0393 4.2142 4.2142 8.1678 8.1678 8.9849 8.9849 9.1018 9.1018 10.4158 10.4158 k =-0.4535 0.3534-0.0000 ( 3954 PWs) bands (ev): -21.2618 -21.2618 -21.2529 -21.2529 -8.0042 -8.0042 -7.9738 -7.9738 -6.2011 -6.2011 -6.1154 -6.1154 -5.8634 -5.8634 -5.7552 -5.7552 3.5302 3.5302 3.8844 3.8844 4.0304 4.0304 4.2048 4.2048 8.1681 8.1681 8.9904 8.9904 9.0845 9.0845 10.4170 10.4170 k =-0.4469 0.3659-0.0000 ( 3958 PWs) bands (ev): -21.2615 -21.2615 -21.2521 -21.2521 -8.0059 -8.0059 -7.9734 -7.9734 -6.1985 -6.1985 -6.1125 -6.1125 -5.8730 -5.8730 -5.7642 -5.7642 3.5585 3.5585 3.8929 3.8929 4.0207 4.0207 4.1945 4.1945 8.1683 8.1683 8.9868 8.9868 9.0791 9.0791 10.4196 10.4196 k =-0.4403 0.3783-0.0000 ( 3958 PWs) bands (ev): -21.2610 -21.2610 -21.2511 -21.2511 -8.0077 -8.0077 -7.9731 -7.9731 -6.1955 -6.1955 -6.1094 -6.1094 -5.8834 -5.8834 -5.7741 -5.7741 3.5891 3.5891 3.9009 3.9009 4.0104 4.0104 4.1839 4.1839 8.1686 8.1686 8.9720 8.9720 9.0886 9.0886 10.4238 10.4238 k =-0.4336 0.3908-0.0000 ( 3974 PWs) bands (ev): -21.2606 -21.2606 -21.2501 -21.2501 -8.0097 -8.0097 -7.9729 -7.9729 -6.1922 -6.1922 -6.1062 -6.1062 -5.8944 -5.8944 -5.7847 -5.7847 3.6216 3.6216 3.9075 3.9075 4.0000 4.0000 4.1734 4.1734 8.1687 8.1687 8.9512 8.9512 9.1088 9.1088 10.4299 10.4299 k =-0.4270 0.4033-0.0000 ( 3966 PWs) bands (ev): -21.2601 -21.2601 -21.2490 -21.2490 -8.0117 -8.0117 -7.9727 -7.9727 -6.1885 -6.1885 -6.1030 -6.1030 -5.9058 -5.9058 -5.7960 -5.7960 3.6552 3.6552 3.9117 3.9117 3.9904 3.9904 4.1636 4.1636 8.1688 8.1688 8.9290 8.9290 9.1357 9.1357 10.4382 10.4382 k =-0.4204 0.4157-0.0000 ( 3966 PWs) bands (ev): -21.2596 -21.2596 -21.2478 -21.2478 -8.0138 -8.0138 -7.9727 -7.9727 -6.1846 -6.1846 -6.1000 -6.1000 -5.9174 -5.9174 -5.8077 -5.8077 3.6893 3.6893 3.9122 3.9122 3.9823 3.9823 4.1553 4.1553 8.1689 8.1689 8.9076 8.9076 9.1676 9.1676 10.4488 10.4488 k =-0.4137 0.4282-0.0000 ( 3962 PWs) bands (ev): -21.2591 -21.2591 -21.2465 -21.2465 -8.0160 -8.0160 -7.9728 -7.9728 -6.1804 -6.1804 -6.0973 -6.0973 -5.9289 -5.9289 -5.8198 -5.8198 3.7228 3.7228 3.9081 3.9081 3.9763 3.9763 4.1492 4.1492 8.1688 8.1688 8.8880 8.8880 9.2036 9.2036 10.4620 10.4620 k =-0.4071 0.4407-0.0000 ( 3960 PWs) bands (ev): -21.2586 -21.2586 -21.2452 -21.2452 -8.0183 -8.0183 -7.9730 -7.9730 -6.1759 -6.1759 -6.0952 -6.0952 -5.9400 -5.9400 -5.8319 -5.8319 3.7544 3.7544 3.9000 3.9000 3.9718 3.9718 4.1462 4.1462 8.1686 8.1686 8.8709 8.8709 9.2432 9.2432 10.4768 10.4768 k =-0.4004 0.4532-0.0000 ( 3958 PWs) bands (ev): -21.2581 -21.2581 -21.2439 -21.2439 -8.0206 -8.0206 -7.9734 -7.9734 -6.1712 -6.1712 -6.0939 -6.0939 -5.9506 -5.9506 -5.8440 -5.8440 3.7824 3.7824 3.8895 3.8895 3.9680 3.9680 4.1468 4.1468 8.1684 8.1684 8.8566 8.8566 9.2857 9.2857 10.4431 10.4431 k =-0.3938 0.4656-0.0000 ( 3958 PWs) bands (ev): -21.2577 -21.2577 -21.2425 -21.2425 -8.0230 -8.0230 -7.9739 -7.9739 -6.1661 -6.1661 -6.0937 -6.0937 -5.9603 -5.9603 -5.8556 -5.8556 3.8041 3.8041 3.8787 3.8787 3.9648 3.9648 4.1512 4.1512 8.1681 8.1681 8.8454 8.8454 9.3304 9.3304 10.3981 10.3981 k =-0.3872 0.4781-0.0000 ( 3966 PWs) bands (ev): -21.2572 -21.2572 -21.2410 -21.2410 -8.0254 -8.0254 -7.9744 -7.9744 -6.1609 -6.1609 -6.0948 -6.0948 -5.9690 -5.9690 -5.8665 -5.8665 3.8152 3.8152 3.8706 3.8706 3.9633 3.9633 4.1591 4.1591 8.1678 8.1678 8.8374 8.8374 9.3763 9.3763 10.3518 10.3518 k =-0.3805 0.4906-0.0000 ( 3974 PWs) bands (ev): -21.2568 -21.2568 -21.2396 -21.2396 -8.0279 -8.0279 -7.9751 -7.9751 -6.1554 -6.1554 -6.0974 -6.0974 -5.9769 -5.9769 -5.8763 -5.8763 3.8133 3.8133 3.8664 3.8664 3.9649 3.9649 4.1699 4.1699 8.1675 8.1675 8.8326 8.8326 9.4218 9.4218 10.3045 10.3045 k =-0.3739 0.5030-0.0000 ( 3974 PWs) bands (ev): -21.2564 -21.2564 -21.2381 -21.2381 -8.0304 -8.0304 -7.9759 -7.9759 -6.1498 -6.1498 -6.1016 -6.1016 -5.9840 -5.9840 -5.8845 -5.8845 3.8028 3.8028 3.8620 3.8620 3.9698 3.9698 4.1830 4.1830 8.1673 8.1673 8.8310 8.8310 9.4652 9.4652 10.2571 10.2571 k =-0.3673 0.5155-0.0000 ( 3974 PWs) bands (ev): -21.2560 -21.2560 -21.2366 -21.2366 -8.0328 -8.0328 -7.9767 -7.9767 -6.1439 -6.1439 -6.1070 -6.1070 -5.9908 -5.9908 -5.8907 -5.8907 3.7886 3.7886 3.8546 3.8546 3.9764 3.9764 4.1973 4.1973 8.1673 8.1673 8.8327 8.8327 9.5040 9.5040 10.2101 10.2101 k =-0.3606 0.5280-0.0000 ( 3966 PWs) bands (ev): -21.2558 -21.2558 -21.2352 -21.2352 -8.0353 -8.0353 -7.9775 -7.9775 -6.1379 -6.1379 -6.1136 -6.1136 -5.9978 -5.9978 -5.8946 -5.8946 3.7730 3.7730 3.8446 3.8446 3.9828 3.9828 4.2118 4.2118 8.1674 8.1674 8.8374 8.8374 9.5355 9.5355 10.1643 10.1643 k =-0.3540 0.5405-0.0000 ( 3966 PWs) bands (ev): -21.2555 -21.2555 -21.2337 -21.2337 -8.0377 -8.0377 -7.9784 -7.9784 -6.1318 -6.1318 -6.1208 -6.1208 -6.0053 -6.0053 -5.8961 -5.8961 3.7572 3.7572 3.8331 3.8331 3.9877 3.9877 4.2253 4.2253 8.1679 8.1679 8.8452 8.8452 9.5568 9.5568 10.1204 10.1204 k =-0.3474 0.5529-0.0000 ( 3966 PWs) bands (ev): -21.2554 -21.2554 -21.2323 -21.2323 -8.0401 -8.0401 -7.9792 -7.9792 -6.1285 -6.1285 -6.1255 -6.1255 -6.0133 -6.0133 -5.8952 -5.8952 3.7416 3.7416 3.8210 3.8210 3.9905 3.9905 4.2369 4.2369 8.1688 8.1688 8.8557 8.8557 9.5653 9.5653 10.0787 10.0787 k =-0.3407 0.5654-0.0000 ( 3962 PWs) bands (ev): -21.2553 -21.2553 -21.2309 -21.2309 -8.0424 -8.0424 -7.9800 -7.9800 -6.1362 -6.1362 -6.1191 -6.1191 -6.0217 -6.0217 -5.8923 -5.8923 3.7266 3.7266 3.8090 3.8090 3.9912 3.9912 4.2456 4.2456 8.1703 8.1703 8.8690 8.8690 9.5594 9.5594 10.0398 10.0398 k =-0.3341 0.5779-0.0000 ( 3958 PWs) bands (ev): -21.2553 -21.2553 -21.2296 -21.2296 -8.0446 -8.0446 -7.9807 -7.9807 -6.1439 -6.1439 -6.1127 -6.1127 -6.0302 -6.0302 -5.8878 -5.8878 3.7125 3.7125 3.7975 3.7975 3.9897 3.9897 4.2506 4.2506 8.1724 8.1724 8.8847 8.8847 9.5390 9.5390 10.0039 10.0039 k =-0.3274 0.5903-0.0000 ( 3956 PWs) bands (ev): -21.2554 -21.2554 -21.2283 -21.2283 -8.0467 -8.0467 -7.9812 -7.9812 -6.1512 -6.1512 -6.1062 -6.1062 -6.0386 -6.0386 -5.8818 -5.8818 3.6996 3.6996 3.7869 3.7869 3.9862 3.9862 4.2512 4.2512 8.1754 8.1754 8.9026 8.9026 9.5052 9.5052 9.9711 9.9711 k =-0.3208 0.6028-0.0000 ( 3952 PWs) bands (ev): -21.2556 -21.2556 -21.2271 -21.2271 -8.0487 -8.0487 -7.9815 -7.9815 -6.1581 -6.1581 -6.0999 -6.0999 -6.0466 -6.0466 -5.8749 -5.8749 3.6879 3.6879 3.7774 3.7774 3.9809 3.9809 4.2471 4.2471 8.1793 8.1793 8.9225 8.9225 9.4599 9.4599 9.9414 9.9414 k =-0.3208 0.6028-0.0000 ( 3952 PWs) bands (ev): -21.2556 -21.2556 -21.2271 -21.2271 -8.0487 -8.0487 -7.9815 -7.9815 -6.1581 -6.1581 -6.0999 -6.0999 -6.0466 -6.0466 -5.8749 -5.8749 3.6879 3.6879 3.7774 3.7774 3.9809 3.9809 4.2471 4.2471 8.1793 8.1793 8.9225 8.9225 9.4599 9.4599 9.9414 9.9414 k =-0.3208 0.6028 0.0136 ( 3951 PWs) bands (ev): -21.2556 -21.2556 -21.2271 -21.2271 -8.0487 -8.0487 -7.9816 -7.9816 -6.1598 -6.1598 -6.0985 -6.0985 -6.0464 -6.0464 -5.8747 -5.8747 3.6883 3.6883 3.7780 3.7780 3.9814 3.9814 4.2472 4.2472 8.1714 8.1714 8.9107 8.9107 9.4634 9.4634 9.9522 9.9522 k =-0.3208 0.6028 0.0272 ( 3955 PWs) bands (ev): -21.2555 -21.2555 -21.2272 -21.2272 -8.0488 -8.0488 -7.9817 -7.9817 -6.1642 -6.1642 -6.0948 -6.0948 -6.0457 -6.0457 -5.8742 -5.8742 3.6896 3.6896 3.7796 3.7796 3.9828 3.9828 4.2475 4.2475 8.1485 8.1485 8.8771 8.8771 9.4726 9.4726 9.9837 9.9837 k =-0.3208 0.6028 0.0408 ( 3959 PWs) bands (ev): -21.2554 -21.2554 -21.2273 -21.2273 -8.0489 -8.0489 -7.9820 -7.9820 -6.1705 -6.1705 -6.0898 -6.0898 -6.0444 -6.0444 -5.8734 -5.8734 3.6918 3.6918 3.7822 3.7822 3.9853 3.9853 4.2480 4.2480 8.1124 8.1124 8.8251 8.8251 9.4853 9.4853 10.0341 10.0341 k =-0.3208 0.6028 0.0544 ( 3951 PWs) bands (ev): -21.2552 -21.2552 -21.2275 -21.2275 -8.0491 -8.0491 -7.9824 -7.9824 -6.1779 -6.1779 -6.0846 -6.0846 -6.0422 -6.0422 -5.8723 -5.8723 3.6948 3.6948 3.7859 3.7859 3.9887 3.9887 4.2487 4.2487 8.0654 8.0654 8.7592 8.7592 9.4992 9.4992 10.1005 10.1005 k =-0.3208 0.6028 0.0680 ( 3953 PWs) bands (ev): -21.2549 -21.2549 -21.2278 -21.2278 -8.0494 -8.0494 -7.9829 -7.9829 -6.1859 -6.1859 -6.0799 -6.0799 -6.0390 -6.0390 -5.8709 -5.8709 3.6987 3.6987 3.7905 3.7905 3.9931 3.9931 4.2497 4.2497 8.0103 8.0103 8.6830 8.6830 9.5128 9.5128 10.1797 10.1797 k =-0.3208 0.6028 0.0817 ( 3949 PWs) bands (ev): -21.2546 -21.2546 -21.2281 -21.2281 -8.0497 -8.0497 -7.9835 -7.9835 -6.1941 -6.1941 -6.0763 -6.0763 -6.0346 -6.0346 -5.8692 -5.8692 3.7033 3.7033 3.7958 3.7958 3.9983 3.9983 4.2509 4.2509 7.9495 7.9495 8.5996 8.5996 9.5255 9.5255 10.2682 10.2682 k =-0.3208 0.6028 0.0953 ( 3951 PWs) bands (ev): -21.2542 -21.2542 -21.2285 -21.2285 -8.0500 -8.0500 -7.9841 -7.9841 -6.2023 -6.2023 -6.0737 -6.0737 -6.0290 -6.0290 -5.8673 -5.8673 3.7085 3.7085 3.8019 3.8019 4.0043 4.0043 4.2523 4.2523 7.8853 7.8853 8.5114 8.5114 9.5373 9.5373 10.3624 10.3624 k =-0.3208 0.6028 0.1089 ( 3948 PWs) bands (ev): -21.2537 -21.2537 -21.2290 -21.2290 -8.0504 -8.0504 -7.9849 -7.9849 -6.2103 -6.2103 -6.0722 -6.0722 -6.0226 -6.0226 -5.8651 -5.8651 3.7145 3.7145 3.8085 3.8085 4.0111 4.0111 4.2539 4.2539 7.8196 7.8196 8.4202 8.4202 9.5486 9.5486 10.4580 10.4580 k =-0.3208 0.6028 0.1225 ( 3952 PWs) bands (ev): -21.2532 -21.2532 -21.2295 -21.2295 -8.0508 -8.0508 -7.9856 -7.9856 -6.2181 -6.2181 -6.0715 -6.0715 -6.0157 -6.0157 -5.8628 -5.8628 3.7209 3.7209 3.8155 3.8155 4.0186 4.0186 4.2559 4.2559 7.7539 7.7539 8.3276 8.3276 9.5597 9.5597 10.5493 10.5493 k =-0.3208 0.6028 0.1361 ( 3953 PWs) bands (ev): -21.2527 -21.2527 -21.2300 -21.2300 -8.0512 -8.0512 -7.9865 -7.9865 -6.2256 -6.2256 -6.0713 -6.0713 -6.0085 -6.0085 -5.8603 -5.8603 3.7278 3.7278 3.8227 3.8227 4.0267 4.0267 4.2580 4.2580 7.6896 7.6896 8.2349 8.2349 9.5713 9.5713 10.6277 10.6277 k =-0.3208 0.6028 0.1497 ( 3950 PWs) bands (ev): -21.2521 -21.2521 -21.2306 -21.2306 -8.0516 -8.0516 -7.9873 -7.9873 -6.2328 -6.2328 -6.0715 -6.0715 -6.0013 -6.0013 -5.8578 -5.8578 3.7351 3.7351 3.8300 3.8300 4.0353 4.0353 4.2604 4.2604 7.6276 7.6276 8.1430 8.1430 9.5837 9.5837 10.6795 10.6795 k =-0.3208 0.6028 0.1633 ( 3957 PWs) bands (ev): -21.2514 -21.2514 -21.2312 -21.2312 -8.0521 -8.0521 -7.9882 -7.9882 -6.2396 -6.2396 -6.0720 -6.0720 -5.9943 -5.9943 -5.8552 -5.8552 3.7427 3.7427 3.8372 3.8372 4.0443 4.0443 4.2630 4.2630 7.5690 7.5690 8.0529 8.0529 9.5976 9.5976 10.6909 10.6909 k =-0.3208 0.6028 0.1769 ( 3947 PWs) bands (ev): -21.2508 -21.2508 -21.2319 -21.2319 -8.0525 -8.0525 -7.9891 -7.9891 -6.2459 -6.2459 -6.0726 -6.0726 -5.9875 -5.9875 -5.8525 -5.8525 3.7504 3.7504 3.8441 3.8441 4.0535 4.0535 4.2658 4.2658 7.5145 7.5145 7.9653 7.9653 9.6133 9.6133 10.6631 10.6631 k =-0.3208 0.6028 0.1905 ( 3953 PWs) bands (ev): -21.2500 -21.2500 -21.2326 -21.2326 -8.0529 -8.0529 -7.9900 -7.9900 -6.2517 -6.2517 -6.0734 -6.0734 -5.9811 -5.9811 -5.8499 -5.8499 3.7581 3.7581 3.8506 3.8506 4.0629 4.0629 4.2687 4.2687 7.4648 7.4648 7.8809 7.8809 9.6312 9.6312 10.6111 10.6111 k =-0.3208 0.6028 0.2041 ( 3954 PWs) bands (ev): -21.2493 -21.2493 -21.2334 -21.2334 -8.0533 -8.0533 -7.9908 -7.9908 -6.2570 -6.2570 -6.0742 -6.0742 -5.9752 -5.9752 -5.8474 -5.8474 3.7658 3.7658 3.8565 3.8565 4.0723 4.0723 4.2717 4.2717 7.4204 7.4204 7.8004 7.8004 9.6515 9.6515 10.5479 10.5479 k =-0.3208 0.6028 0.2177 ( 3953 PWs) bands (ev): -21.2485 -21.2485 -21.2342 -21.2342 -8.0537 -8.0537 -7.9916 -7.9916 -6.2618 -6.2618 -6.0750 -6.0750 -5.9697 -5.9697 -5.8451 -5.8451 3.7733 3.7733 3.8618 3.8618 4.0815 4.0815 4.2747 4.2747 7.3819 7.3819 7.7242 7.7242 9.6746 9.6746 10.4801 10.4801 k =-0.3208 0.6028 0.2314 ( 3949 PWs) bands (ev): -21.2477 -21.2477 -21.2350 -21.2350 -8.0541 -8.0541 -7.9923 -7.9923 -6.2661 -6.2661 -6.0759 -6.0759 -5.9648 -5.9648 -5.8429 -5.8429 3.7804 3.7804 3.8664 3.8664 4.0903 4.0903 4.2775 4.2775 7.3496 7.3496 7.6529 7.6529 9.7006 9.7006 10.4111 10.4111 k =-0.3208 0.6028 0.2450 ( 3956 PWs) bands (ev): -21.2468 -21.2468 -21.2359 -21.2359 -8.0544 -8.0544 -7.9930 -7.9930 -6.2699 -6.2699 -6.0766 -6.0766 -5.9605 -5.9605 -5.8409 -5.8409 3.7871 3.7871 3.8702 3.8702 4.0986 4.0986 4.2802 4.2802 7.3241 7.3241 7.5870 7.5870 9.7298 9.7298 10.3427 10.3427 k =-0.3208 0.6028 0.2586 ( 3958 PWs) bands (ev): -21.2459 -21.2459 -21.2367 -21.2367 -8.0547 -8.0547 -7.9936 -7.9936 -6.2730 -6.2730 -6.0773 -6.0773 -5.9568 -5.9568 -5.8391 -5.8391 3.7931 3.7931 3.8733 3.8733 4.1060 4.1060 4.2826 4.2826 7.3055 7.3055 7.5268 7.5268 9.7622 9.7622 10.2758 10.2758 k =-0.3208 0.6028 0.2722 ( 3960 PWs) bands (ev): -21.2450 -21.2450 -21.2376 -21.2376 -8.0549 -8.0549 -7.9940 -7.9940 -6.2756 -6.2756 -6.0779 -6.0779 -5.9537 -5.9537 -5.8377 -5.8377 3.7983 3.7983 3.8756 3.8756 4.1124 4.1124 4.2847 4.2847 7.2941 7.2941 7.4729 7.4729 9.7978 9.7978 10.2112 10.2112 k =-0.3208 0.6028 0.2858 ( 3960 PWs) bands (ev): -21.2441 -21.2441 -21.2385 -21.2385 -8.0551 -8.0551 -7.9944 -7.9944 -6.2777 -6.2777 -6.0784 -6.0784 -5.9513 -5.9513 -5.8365 -5.8365 3.8026 3.8026 3.8773 3.8773 4.1177 4.1177 4.2864 4.2864 7.2901 7.2901 7.4256 7.4256 9.8367 9.8367 10.1494 10.1494 k =-0.3208 0.6028 0.2994 ( 3956 PWs) bands (ev): -21.2432 -21.2432 -21.2395 -21.2395 -8.0552 -8.0552 -7.9947 -7.9947 -6.2791 -6.2791 -6.0788 -6.0788 -5.9495 -5.9495 -5.8356 -5.8356 3.8058 3.8058 3.8785 3.8785 4.1216 4.1216 4.2876 4.2876 7.2935 7.2935 7.3852 7.3852 9.8784 9.8784 10.0911 10.0911 k =-0.3208 0.6028 0.3130 ( 3954 PWs) bands (ev): -21.2423 -21.2423 -21.2404 -21.2404 -8.0553 -8.0553 -7.9949 -7.9949 -6.2800 -6.2800 -6.0790 -6.0790 -5.9485 -5.9485 -5.8351 -5.8351 3.8077 3.8077 3.8791 3.8791 4.1240 4.1240 4.2884 4.2884 7.3039 7.3039 7.3525 7.3525 9.9216 9.9216 10.0379 10.0379 k =-0.3208 0.6028 0.3266 ( 3966 PWs) bands (ev): -21.2413 -21.2413 -21.2413 -21.2413 -8.0553 -8.0553 -7.9949 -7.9949 -6.2803 -6.2803 -6.0791 -6.0791 -5.9481 -5.9481 -5.8350 -5.8350 3.8084 3.8084 3.8793 3.8793 4.1248 4.1248 4.2886 4.2886 7.3153 7.3153 7.3336 7.3336 9.9511 9.9511 10.0050 10.0050 k =-0.3208 0.6028 0.3266 ( 3966 PWs) bands (ev): -21.2413 -21.2413 -21.2413 -21.2413 -8.0553 -8.0553 -7.9949 -7.9949 -6.2803 -6.2803 -6.0791 -6.0791 -5.9481 -5.9481 -5.8350 -5.8350 3.8084 3.8084 3.8793 3.8793 4.1248 4.1248 4.2886 4.2886 7.3153 7.3153 7.3336 7.3336 9.9511 9.9511 10.0050 10.0050 k =-0.3274 0.5903 0.3266 ( 3942 PWs) bands (ev): -21.2418 -21.2418 -21.2418 -21.2418 -8.0548 -8.0548 -7.9942 -7.9942 -6.2788 -6.2788 -6.0785 -6.0785 -5.9467 -5.9467 -5.8348 -5.8348 3.8174 3.8174 3.8923 3.8923 4.1264 4.1264 4.2954 4.2954 7.2983 7.2983 7.3167 7.3167 9.9659 9.9659 10.0192 10.0192 k =-0.3341 0.5779 0.3266 ( 3938 PWs) bands (ev): -21.2424 -21.2424 -21.2424 -21.2424 -8.0539 -8.0539 -7.9934 -7.9934 -6.2767 -6.2767 -6.0788 -6.0788 -5.9435 -5.9435 -5.8341 -5.8341 3.8256 3.8256 3.9044 3.9044 4.1260 4.1260 4.2998 4.2998 7.2866 7.2866 7.3053 7.3053 9.9701 9.9701 10.0219 10.0219 k =-0.3407 0.5654 0.3266 ( 3946 PWs) bands (ev): -21.2431 -21.2431 -21.2431 -21.2431 -8.0529 -8.0529 -7.9926 -7.9926 -6.2742 -6.2742 -6.0802 -6.0802 -5.9385 -5.9385 -5.8328 -5.8328 3.8324 3.8324 3.9144 3.9144 4.1246 4.1246 4.3022 4.3022 7.2801 7.2801 7.2991 7.2991 9.9639 9.9639 10.0136 10.0136 k =-0.3474 0.5529 0.3266 ( 3954 PWs) bands (ev): -21.2438 -21.2438 -21.2438 -21.2438 -8.0516 -8.0516 -7.9919 -7.9919 -6.2712 -6.2712 -6.0826 -6.0826 -5.9318 -5.9318 -5.8309 -5.8309 3.8374 3.8374 3.9210 3.9210 4.1237 4.1237 4.3032 4.3032 7.2786 7.2786 7.2981 7.2981 9.9488 9.9488 9.9962 9.9962 k =-0.3540 0.5405 0.3266 ( 3954 PWs) bands (ev): -21.2446 -21.2446 -21.2446 -21.2446 -8.0502 -8.0502 -7.9912 -7.9912 -6.2680 -6.2680 -6.0858 -6.0858 -5.9236 -5.9236 -5.8283 -5.8283 3.8398 3.8398 3.9228 3.9228 4.1247 4.1247 4.3034 4.3034 7.2820 7.2820 7.3020 7.3020 9.9270 9.9270 9.9720 9.9720 k =-0.3606 0.5280 0.3266 ( 3954 PWs) bands (ev): -21.2454 -21.2454 -21.2454 -21.2454 -8.0487 -8.0487 -7.9906 -7.9906 -6.2644 -6.2644 -6.0898 -6.0898 -5.9141 -5.9141 -5.8251 -5.8251 3.8391 3.8391 3.9184 3.9184 4.1291 4.1291 4.3034 4.3034 7.2898 7.2898 7.3104 7.3104 9.9009 9.9009 9.9440 9.9440 k =-0.3673 0.5155 0.3266 ( 3952 PWs) bands (ev): -21.2463 -21.2463 -21.2463 -21.2463 -8.0470 -8.0470 -7.9901 -7.9901 -6.2607 -6.2607 -6.0943 -6.0943 -5.9035 -5.9035 -5.8212 -5.8212 3.8350 3.8350 3.9076 3.9076 4.1373 4.1373 4.3040 4.3040 7.3017 7.3017 7.3231 7.3231 9.8730 9.8730 9.9147 9.9147 k =-0.3739 0.5030 0.3266 ( 3952 PWs) bands (ev): -21.2472 -21.2472 -21.2472 -21.2472 -8.0453 -8.0453 -7.9897 -7.9897 -6.2568 -6.2568 -6.0992 -6.0992 -5.8919 -5.8919 -5.8167 -5.8167 3.8270 3.8270 3.8906 3.8906 4.1492 4.1492 4.3055 4.3055 7.3173 7.3173 7.3396 7.3396 9.8454 9.8454 9.8863 9.8863 k =-0.3805 0.4906 0.3266 ( 3956 PWs) bands (ev): -21.2481 -21.2481 -21.2481 -21.2481 -8.0434 -8.0434 -7.9895 -7.9895 -6.2528 -6.2528 -6.1045 -6.1045 -5.8797 -5.8797 -5.8115 -5.8115 3.8150 3.8150 3.8687 3.8687 4.1639 4.1639 4.3083 4.3083 7.3360 7.3360 7.3593 7.3593 9.8199 9.8199 9.8608 9.8608 k =-0.3872 0.4781 0.3266 ( 3954 PWs) bands (ev): -21.2490 -21.2490 -21.2490 -21.2490 -8.0415 -8.0415 -7.9894 -7.9894 -6.2488 -6.2488 -6.1099 -6.1099 -5.8670 -5.8670 -5.8057 -5.8057 3.7993 3.7993 3.8428 3.8428 4.1806 4.1806 4.3127 4.3127 7.3575 7.3575 7.3818 7.3818 9.7980 9.7980 9.8396 9.8396 k =-0.3938 0.4656 0.3266 ( 3974 PWs) bands (ev): -21.2500 -21.2500 -21.2500 -21.2500 -8.0396 -8.0396 -7.9895 -7.9895 -6.2448 -6.2448 -6.1154 -6.1154 -5.8539 -5.8539 -5.7994 -5.7994 3.7800 3.7800 3.8142 3.8142 4.1984 4.1984 4.3184 4.3184 7.3812 7.3812 7.4066 7.4066 9.7809 9.7809 9.8237 9.8237 k =-0.4004 0.4532 0.3266 ( 3962 PWs) bands (ev): -21.2509 -21.2509 -21.2509 -21.2509 -8.0376 -8.0376 -7.9897 -7.9897 -6.2409 -6.2409 -6.1210 -6.1210 -5.8406 -5.8406 -5.7925 -5.7925 3.7579 3.7579 3.7836 3.7836 4.2169 4.2169 4.3255 4.3255 7.4066 7.4066 7.4330 7.4330 9.7694 9.7694 9.8139 9.8139 k =-0.4071 0.4407 0.3266 ( 3958 PWs) bands (ev): -21.2519 -21.2519 -21.2519 -21.2519 -8.0357 -8.0357 -7.9901 -7.9901 -6.2371 -6.2371 -6.1266 -6.1266 -5.8273 -5.8273 -5.7853 -5.7853 3.7334 3.7334 3.7519 3.7519 4.2355 4.2355 4.3334 4.3334 7.4332 7.4332 7.4605 7.4605 9.7643 9.7643 9.8109 9.8109 k =-0.4137 0.4282 0.3266 ( 3974 PWs) bands (ev): -21.2528 -21.2528 -21.2528 -21.2528 -8.0337 -8.0337 -7.9907 -7.9907 -6.2334 -6.2334 -6.1322 -6.1322 -5.8142 -5.8142 -5.7778 -5.7778 3.7072 3.7072 3.7197 3.7197 4.2538 4.2538 4.3420 4.3420 7.4605 7.4605 7.4885 7.4885 9.7660 9.7660 9.8148 9.8148 k =-0.4204 0.4157 0.3266 ( 3972 PWs) bands (ev): -21.2536 -21.2536 -21.2536 -21.2536 -8.0317 -8.0317 -7.9914 -7.9914 -6.2298 -6.2298 -6.1377 -6.1377 -5.8013 -5.8013 -5.7700 -5.7700 3.6800 3.6800 3.6877 3.6877 4.2718 4.2718 4.3508 4.3508 7.4880 7.4880 7.5165 7.5165 9.7747 9.7747 9.8260 9.8260 k =-0.4270 0.4033 0.3266 ( 3968 PWs) bands (ev): -21.2545 -21.2545 -21.2545 -21.2545 -8.0297 -8.0297 -7.9923 -7.9923 -6.2264 -6.2264 -6.1430 -6.1430 -5.7889 -5.7889 -5.7623 -5.7623 3.6525 3.6525 3.6563 3.6563 4.2891 4.2891 4.3597 4.3597 7.5153 7.5153 7.5440 7.5440 9.7906 9.7906 9.8442 9.8442 k =-0.4336 0.3908 0.3266 ( 3976 PWs) bands (ev): -21.2553 -21.2553 -21.2553 -21.2553 -8.0277 -8.0277 -7.9933 -7.9933 -6.2230 -6.2230 -6.1482 -6.1482 -5.7770 -5.7770 -5.7546 -5.7546 3.6252 3.6252 3.6261 3.6261 4.3054 4.3054 4.3683 4.3683 7.5420 7.5420 7.5705 7.5705 9.8136 9.8136 9.8692 9.8692 k =-0.4403 0.3783 0.3266 ( 3988 PWs) bands (ev): -21.2560 -21.2560 -21.2560 -21.2560 -8.0257 -8.0257 -7.9944 -7.9944 -6.2198 -6.2198 -6.1533 -6.1533 -5.7658 -5.7658 -5.7471 -5.7471 3.5976 3.5976 3.5988 3.5988 4.3208 4.3208 4.3763 4.3763 7.5677 7.5677 7.5955 7.5955 9.8434 9.8434 9.9007 9.9007 k =-0.4469 0.3659 0.3266 ( 3988 PWs) bands (ev): -21.2567 -21.2567 -21.2567 -21.2567 -8.0238 -8.0238 -7.9957 -7.9957 -6.2166 -6.2166 -6.1582 -6.1582 -5.7554 -5.7554 -5.7400 -5.7400 3.5710 3.5710 3.5736 3.5736 4.3351 4.3351 4.3837 4.3837 7.5921 7.5921 7.6186 7.6186 9.8796 9.8796 9.9380 9.9380 k =-0.4535 0.3534 0.3266 ( 3984 PWs) bands (ev): -21.2573 -21.2573 -21.2573 -21.2573 -8.0218 -8.0218 -7.9970 -7.9970 -6.2135 -6.2135 -6.1629 -6.1629 -5.7459 -5.7459 -5.7334 -5.7334 3.5468 3.5468 3.5503 3.5503 4.3482 4.3482 4.3902 4.3902 7.6147 7.6147 7.6395 7.6395 9.9216 9.9216 9.9801 9.9801 k =-0.4602 0.3409 0.3266 ( 3992 PWs) bands (ev): -21.2578 -21.2578 -21.2578 -21.2578 -8.0199 -8.0199 -7.9985 -7.9985 -6.2104 -6.2104 -6.1675 -6.1675 -5.7375 -5.7375 -5.7274 -5.7274 3.5253 3.5253 3.5291 3.5291 4.3600 4.3600 4.3956 4.3956 7.6354 7.6354 7.6579 7.6579 9.9683 9.9683 10.0258 10.0258 k =-0.4668 0.3284 0.3266 ( 3992 PWs) bands (ev): -21.2583 -21.2583 -21.2583 -21.2583 -8.0179 -8.0179 -8.0000 -8.0000 -6.2073 -6.2073 -6.1719 -6.1719 -5.7301 -5.7301 -5.7222 -5.7222 3.5068 3.5068 3.5105 3.5105 4.3705 4.3705 4.3999 4.3999 7.6537 7.6537 7.6734 7.6734 10.0184 10.0184 10.0734 10.0734 k =-0.4735 0.3160 0.3266 ( 4000 PWs) bands (ev): -21.2587 -21.2587 -21.2587 -21.2587 -8.0160 -8.0160 -8.0016 -8.0016 -6.2042 -6.2042 -6.1761 -6.1761 -5.7238 -5.7238 -5.7178 -5.7178 3.4914 3.4914 3.4948 3.4948 4.3797 4.3797 4.4030 4.4030 7.6696 7.6696 7.6860 7.6860 10.0699 10.0699 10.1204 10.1204 k =-0.4801 0.3035 0.3266 ( 4000 PWs) bands (ev): -21.2590 -21.2590 -21.2590 -21.2590 -8.0141 -8.0141 -8.0033 -8.0033 -6.2011 -6.2011 -6.1801 -6.1801 -5.7188 -5.7188 -5.7145 -5.7145 3.4794 3.4794 3.4821 3.4821 4.3875 4.3875 4.4049 4.4049 7.6827 7.6827 7.6954 7.6954 10.1201 10.1201 10.1632 10.1632 k =-0.4867 0.2910 0.3266 ( 4008 PWs) bands (ev): -21.2592 -21.2592 -21.2592 -21.2592 -8.0122 -8.0122 -8.0050 -8.0050 -6.1979 -6.1979 -6.1839 -6.1839 -5.7149 -5.7149 -5.7122 -5.7122 3.4708 3.4708 3.4728 3.4728 4.3939 4.3939 4.4054 4.4054 7.6929 7.6929 7.7015 7.7015 10.1650 10.1650 10.1972 10.1972 k =-0.4934 0.2786 0.3266 ( 4012 PWs) bands (ev): -21.2594 -21.2594 -21.2594 -21.2594 -8.0104 -8.0104 -8.0067 -8.0067 -6.1946 -6.1946 -6.1876 -6.1876 -5.7124 -5.7124 -5.7110 -5.7110 3.4659 3.4659 3.4669 3.4669 4.3988 4.3988 4.4046 4.4046 7.6999 7.6999 7.7043 7.7043 10.1994 10.1994 10.2169 10.2169 k =-0.5000 0.2661 0.3266 ( 4004 PWs) bands (ev): -21.2594 -21.2594 -21.2594 -21.2594 -8.0085 -8.0085 -8.0085 -8.0085 -6.1912 -6.1912 -6.1912 -6.1912 -5.7111 -5.7111 -5.7111 -5.7111 3.4646 3.4646 3.4646 3.4646 4.4024 4.4024 4.4024 4.4024 7.7038 7.7038 7.7038 7.7038 10.2179 10.2179 10.2179 10.2179 k =-0.5000 0.2661 0.3266 ( 4004 PWs) bands (ev): -21.2594 -21.2594 -21.2594 -21.2594 -8.0085 -8.0085 -8.0085 -8.0085 -6.1912 -6.1912 -6.1912 -6.1912 -5.7111 -5.7111 -5.7111 -5.7111 3.4646 3.4646 3.4646 3.4646 4.4024 4.4024 4.4024 4.4024 7.7038 7.7038 7.7038 7.7038 10.2179 10.2179 10.2179 10.2179 k =-0.5000 0.2661 0.3130 ( 4000 PWs) bands (ev): -21.2596 -21.2596 -21.2592 -21.2592 -8.0092 -8.0092 -8.0077 -8.0077 -6.1942 -6.1942 -6.1880 -6.1880 -5.7146 -5.7146 -5.7082 -5.7082 3.4586 3.4586 3.4715 3.4715 4.3974 4.3974 4.4058 4.4058 7.6803 7.6803 7.7333 7.7333 10.1366 10.1366 10.3021 10.3021 k =-0.5000 0.2661 0.2994 ( 4004 PWs) bands (ev): -21.2599 -21.2599 -21.2589 -21.2589 -8.0096 -8.0096 -8.0068 -8.0068 -6.1970 -6.1970 -6.1846 -6.1846 -5.7185 -5.7185 -5.7058 -5.7058 3.4536 3.4536 3.4794 3.4794 4.3909 4.3909 4.4075 4.4075 7.6631 7.6631 7.7690 7.7690 10.0582 10.0582 10.3890 10.3890 k =-0.5000 0.2661 0.2858 ( 4016 PWs) bands (ev): -21.2601 -21.2601 -21.2587 -21.2587 -8.0098 -8.0098 -8.0056 -8.0056 -6.1996 -6.1996 -6.1812 -6.1812 -5.7230 -5.7230 -5.7039 -5.7039 3.4492 3.4492 3.4883 3.4883 4.3829 4.3829 4.4074 4.4074 7.6520 7.6520 7.8105 7.8105 9.9829 9.9829 10.4776 10.4776 k =-0.5000 0.2661 0.2722 ( 4012 PWs) bands (ev): -21.2604 -21.2604 -21.2584 -21.2584 -8.0099 -8.0099 -8.0043 -8.0043 -6.2020 -6.2020 -6.1776 -6.1776 -5.7280 -5.7280 -5.7026 -5.7026 3.4456 3.4456 3.4984 3.4984 4.3736 4.3736 4.4057 4.4057 7.6470 7.6470 7.8577 7.8577 9.9107 9.9107 10.5596 10.5596 k =-0.5000 0.2661 0.2586 ( 4016 PWs) bands (ev): -21.2606 -21.2606 -21.2582 -21.2582 -8.0098 -8.0098 -8.0028 -8.0028 -6.2041 -6.2041 -6.1740 -6.1740 -5.7334 -5.7334 -5.7017 -5.7017 3.4427 3.4427 3.5096 3.5096 4.3630 4.3630 4.4022 4.4022 7.6481 7.6481 7.9103 7.9103 9.8417 9.8417 10.5291 10.5291 k =-0.5000 0.2661 0.2450 ( 4012 PWs) bands (ev): -21.2608 -21.2608 -21.2580 -21.2580 -8.0096 -8.0096 -8.0013 -8.0013 -6.2061 -6.2061 -6.1703 -6.1703 -5.7391 -5.7391 -5.7014 -5.7014 3.4402 3.4402 3.5221 3.5221 4.3514 4.3514 4.3971 4.3971 7.6549 7.6549 7.9680 7.9680 9.7760 9.7760 10.4557 10.4557 k =-0.5000 0.2661 0.2314 ( 4006 PWs) bands (ev): -21.2611 -21.2611 -21.2578 -21.2578 -8.0092 -8.0092 -7.9996 -7.9996 -6.2077 -6.2077 -6.1665 -6.1665 -5.7452 -5.7452 -5.7014 -5.7014 3.4382 3.4382 3.5357 3.5357 4.3389 4.3389 4.3904 4.3904 7.6674 7.6674 8.0304 8.0304 9.7135 9.7135 10.3843 10.3843 k =-0.5000 0.2661 0.2177 ( 4010 PWs) bands (ev): -21.2613 -21.2613 -21.2576 -21.2576 -8.0086 -8.0086 -7.9978 -7.9978 -6.2091 -6.2091 -6.1628 -6.1628 -5.7516 -5.7516 -5.7019 -5.7019 3.4366 3.4366 3.5506 3.5506 4.3254 4.3254 4.3821 4.3821 7.6851 7.6851 8.0970 8.0970 9.6544 9.6544 10.3172 10.3172 k =-0.5000 0.2661 0.2041 ( 3990 PWs) bands (ev): -21.2615 -21.2615 -21.2574 -21.2574 -8.0080 -8.0080 -7.9959 -7.9959 -6.2103 -6.2103 -6.1591 -6.1591 -5.7582 -5.7582 -5.7028 -5.7028 3.4354 3.4354 3.5667 3.5667 4.3113 4.3113 4.3726 4.3726 7.7078 7.7078 8.1673 8.1673 9.5987 9.5987 10.2553 10.2553 k =-0.5000 0.2661 0.1905 ( 3990 PWs) bands (ev): -21.2617 -21.2617 -21.2572 -21.2572 -8.0072 -8.0072 -7.9940 -7.9940 -6.2112 -6.2112 -6.1555 -6.1555 -5.7650 -5.7650 -5.7040 -5.7040 3.4344 3.4344 3.5840 3.5840 4.2964 4.2964 4.3618 4.3618 7.7349 7.7349 8.2406 8.2406 9.5464 9.5464 10.1993 10.1993 k =-0.5000 0.2661 0.1769 ( 3982 PWs) bands (ev): -21.2619 -21.2619 -21.2570 -21.2570 -8.0064 -8.0064 -7.9920 -7.9920 -6.2118 -6.2118 -6.1520 -6.1520 -5.7718 -5.7718 -5.7055 -5.7055 3.4336 3.4336 3.6025 3.6025 4.2808 4.2808 4.3502 4.3502 7.7661 7.7661 8.3162 8.3162 9.4975 9.4975 10.1500 10.1500 k =-0.5000 0.2661 0.1633 ( 3982 PWs) bands (ev): -21.2621 -21.2621 -21.2568 -21.2568 -8.0055 -8.0055 -7.9901 -7.9901 -6.2123 -6.2123 -6.1485 -6.1485 -5.7786 -5.7786 -5.7071 -5.7071 3.4330 3.4330 3.6220 3.6220 4.2646 4.2646 4.3380 4.3380 7.8008 7.8008 8.3930 8.3930 9.4522 9.4522 10.1082 10.1082 k =-0.5000 0.2661 0.1497 ( 3980 PWs) bands (ev): -21.2622 -21.2622 -21.2566 -21.2566 -8.0046 -8.0046 -7.9882 -7.9882 -6.2125 -6.2125 -6.1453 -6.1453 -5.7853 -5.7853 -5.7090 -5.7090 3.4325 3.4325 3.6426 3.6426 4.2476 4.2476 4.3254 4.3254 7.8383 7.8383 8.4699 8.4699 9.4105 9.4105 10.0748 10.0748 k =-0.5000 0.2661 0.1361 ( 3974 PWs) bands (ev): -21.2624 -21.2624 -21.2565 -21.2565 -8.0036 -8.0036 -7.9864 -7.9864 -6.2126 -6.2126 -6.1422 -6.1422 -5.7918 -5.7918 -5.7109 -5.7109 3.4321 3.4321 3.6640 3.6640 4.2299 4.2299 4.3129 4.3129 7.8779 7.8779 8.5456 8.5456 9.3723 9.3723 10.0509 10.0509 k =-0.5000 0.2661 0.1225 ( 3966 PWs) bands (ev): -21.2625 -21.2625 -21.2564 -21.2564 -8.0027 -8.0027 -7.9846 -7.9846 -6.2125 -6.2125 -6.1393 -6.1393 -5.7981 -5.7981 -5.7129 -5.7129 3.4317 3.4317 3.6862 3.6862 4.2114 4.2114 4.3008 4.3008 7.9187 7.9187 8.6187 8.6187 9.3379 9.3379 10.0377 10.0377 k =-0.5000 0.2661 0.1089 ( 3968 PWs) bands (ev): -21.2627 -21.2627 -21.2562 -21.2562 -8.0018 -8.0018 -7.9829 -7.9829 -6.2122 -6.2122 -6.1366 -6.1366 -5.8040 -5.8040 -5.7148 -5.7148 3.4314 3.4314 3.7089 3.7089 4.1922 4.1922 4.2894 4.2894 7.9599 7.9599 8.6874 8.6874 9.3071 9.3071 10.0365 10.0365 k =-0.5000 0.2661 0.0953 ( 3956 PWs) bands (ev): -21.2628 -21.2628 -21.2561 -21.2561 -8.0010 -8.0010 -7.9814 -7.9814 -6.2119 -6.2119 -6.1342 -6.1342 -5.8094 -5.8094 -5.7167 -5.7167 3.4312 3.4312 3.7319 3.7319 4.1723 4.1723 4.2790 4.2790 8.0003 8.0003 8.7500 8.7500 9.2800 9.2800 10.0485 10.0485 k =-0.5000 0.2661 0.0817 ( 3956 PWs) bands (ev): -21.2629 -21.2629 -21.2560 -21.2560 -8.0002 -8.0002 -7.9800 -7.9800 -6.2115 -6.2115 -6.1320 -6.1320 -5.8143 -5.8143 -5.7185 -5.7185 3.4309 3.4309 3.7549 3.7549 4.1520 4.1520 4.2697 4.2697 8.0388 8.0388 8.8052 8.8052 9.2566 9.2566 10.0745 10.0745 k =-0.5000 0.2661 0.0680 ( 3956 PWs) bands (ev): -21.2630 -21.2630 -21.2559 -21.2559 -7.9995 -7.9995 -7.9789 -7.9789 -6.2111 -6.2111 -6.1302 -6.1302 -5.8186 -5.8186 -5.7201 -5.7201 3.4307 3.4307 3.7774 3.7774 4.1318 4.1318 4.2617 4.2617 8.0744 8.0744 8.8516 8.8516 9.2371 9.2371 10.1150 10.1150 k =-0.5000 0.2661 0.0544 ( 3956 PWs) bands (ev): -21.2631 -21.2631 -21.2559 -21.2559 -7.9989 -7.9989 -7.9778 -7.9778 -6.2107 -6.2107 -6.1287 -6.1287 -5.8223 -5.8223 -5.7214 -5.7214 3.4306 3.4306 3.7988 3.7988 4.1122 4.1122 4.2551 4.2551 8.1056 8.1056 8.8889 8.8889 9.2212 9.2212 10.1693 10.1693 k =-0.5000 0.2661 0.0408 ( 3958 PWs) bands (ev): -21.2631 -21.2631 -21.2558 -21.2558 -7.9984 -7.9984 -7.9771 -7.9771 -6.2104 -6.2104 -6.1275 -6.1275 -5.8251 -5.8251 -5.7225 -5.7225 3.4304 3.4304 3.8181 3.8181 4.0943 4.0943 4.2499 4.2499 8.1314 8.1314 8.9169 8.9169 9.2091 9.2091 10.2356 10.2356 k =-0.5000 0.2661 0.0272 ( 3954 PWs) bands (ev): -21.2632 -21.2632 -21.2558 -21.2558 -7.9981 -7.9981 -7.9765 -7.9765 -6.2101 -6.2101 -6.1266 -6.1266 -5.8272 -5.8272 -5.7233 -5.7233 3.4303 3.4303 3.8340 3.8340 4.0794 4.0794 4.2462 4.2462 8.1507 8.1507 8.9363 8.9363 9.2005 9.2005 10.3100 10.3100 k =-0.5000 0.2661 0.0136 ( 3946 PWs) bands (ev): -21.2632 -21.2632 -21.2558 -21.2558 -7.9979 -7.9979 -7.9761 -7.9761 -6.2100 -6.2100 -6.1261 -6.1261 -5.8285 -5.8285 -5.7238 -5.7238 3.4303 3.4303 3.8447 3.8447 4.0693 4.0693 4.2440 4.2440 8.1627 8.1627 8.9476 8.9476 9.1954 9.1954 10.3818 10.3818 k =-0.5000 0.2661 0.0000 ( 3948 PWs) bands (ev): -21.2632 -21.2632 -21.2558 -21.2558 -7.9978 -7.9978 -7.9760 -7.9760 -6.2099 -6.2099 -6.1259 -6.1259 -5.8290 -5.8290 -5.7240 -5.7240 3.4303 3.4303 3.8485 3.8485 4.0656 4.0656 4.2432 4.2432 8.1667 8.1667 8.9513 8.9513 9.1938 9.1938 10.4181 10.4181 k = 0.0000 0.0000 0.3266 ( 3920 PWs) bands (ev): -21.2943 -21.2943 -21.2943 -21.2943 -7.8520 -7.8520 -7.8520 -7.8520 -5.9390 -5.9390 -5.9390 -5.9390 -5.5954 -5.5954 -5.5954 -5.5954 2.3688 2.3688 2.3688 2.3688 4.9649 4.9649 4.9649 4.9649 8.6761 8.6761 8.6761 8.6761 9.1525 9.1525 9.1525 9.1525 k =-0.0122 0.0065 0.3266 ( 3914 PWs) bands (ev): -21.2943 -21.2943 -21.2943 -21.2943 -7.8522 -7.8522 -7.8522 -7.8522 -5.9393 -5.9393 -5.9393 -5.9393 -5.5957 -5.5957 -5.5957 -5.5957 2.3709 2.3709 2.3709 2.3709 4.9629 4.9629 4.9629 4.9629 8.6767 8.6767 8.6767 8.6767 9.1543 9.1543 9.1543 9.1543 k =-0.0244 0.0130 0.3266 ( 3930 PWs) bands (ev): -21.2941 -21.2941 -21.2941 -21.2941 -7.8528 -7.8528 -7.8528 -7.8528 -5.9403 -5.9403 -5.9403 -5.9403 -5.5967 -5.5967 -5.5967 -5.5967 2.3770 2.3770 2.3770 2.3770 4.9570 4.9570 4.9570 4.9570 8.6785 8.6785 8.6785 8.6785 9.1595 9.1595 9.1595 9.1595 k =-0.0366 0.0195 0.3266 ( 3938 PWs) bands (ev): -21.2938 -21.2938 -21.2938 -21.2938 -7.8538 -7.8538 -7.8538 -7.8538 -5.9419 -5.9419 -5.9419 -5.9419 -5.5983 -5.5983 -5.5983 -5.5983 2.3871 2.3871 2.3871 2.3871 4.9472 4.9472 4.9472 4.9472 8.6810 8.6810 8.6810 8.6810 9.1681 9.1681 9.1681 9.1681 k =-0.0488 0.0260 0.3266 ( 3936 PWs) bands (ev): -21.2935 -21.2935 -21.2935 -21.2935 -7.8552 -7.8552 -7.8552 -7.8552 -5.9441 -5.9441 -5.9441 -5.9441 -5.6005 -5.6005 -5.6005 -5.6005 2.4013 2.4013 2.4013 2.4013 4.9338 4.9338 4.9338 4.9338 8.6836 8.6836 8.6836 8.6836 9.1802 9.1802 9.1802 9.1802 k =-0.0610 0.0325 0.3266 ( 3928 PWs) bands (ev): -21.2930 -21.2930 -21.2930 -21.2930 -7.8570 -7.8570 -7.8570 -7.8570 -5.9470 -5.9470 -5.9470 -5.9470 -5.6033 -5.6033 -5.6033 -5.6033 2.4193 2.4193 2.4193 2.4193 4.9170 4.9170 4.9170 4.9170 8.6855 8.6855 8.6855 8.6855 9.1956 9.1956 9.1956 9.1956 k =-0.0732 0.0389 0.3266 ( 3930 PWs) bands (ev): -21.2925 -21.2925 -21.2925 -21.2925 -7.8592 -7.8592 -7.8592 -7.8592 -5.9505 -5.9505 -5.9505 -5.9505 -5.6065 -5.6065 -5.6065 -5.6065 2.4410 2.4410 2.4410 2.4410 4.8970 4.8970 4.8970 4.8970 8.6856 8.6856 8.6856 8.6856 9.2142 9.2142 9.2142 9.2142 k =-0.0854 0.0454 0.3266 ( 3942 PWs) bands (ev): -21.2919 -21.2919 -21.2919 -21.2919 -7.8617 -7.8617 -7.8617 -7.8617 -5.9547 -5.9547 -5.9547 -5.9547 -5.6103 -5.6103 -5.6103 -5.6103 2.4664 2.4664 2.4664 2.4664 4.8740 4.8740 4.8740 4.8740 8.6830 8.6830 8.6830 8.6830 9.2361 9.2361 9.2361 9.2361 k =-0.0976 0.0519 0.3266 ( 3934 PWs) bands (ev): -21.2911 -21.2911 -21.2911 -21.2911 -7.8647 -7.8647 -7.8647 -7.8647 -5.9595 -5.9595 -5.9595 -5.9595 -5.6144 -5.6144 -5.6144 -5.6144 2.4953 2.4953 2.4953 2.4953 4.8485 4.8485 4.8485 4.8485 8.6764 8.6764 8.6764 8.6764 9.2610 9.2610 9.2610 9.2610 k =-0.1098 0.0584 0.3266 ( 3934 PWs) bands (ev): -21.2903 -21.2903 -21.2903 -21.2903 -7.8680 -7.8680 -7.8680 -7.8680 -5.9649 -5.9649 -5.9649 -5.9649 -5.6188 -5.6188 -5.6188 -5.6188 2.5274 2.5274 2.5274 2.5274 4.8208 4.8208 4.8208 4.8208 8.6651 8.6651 8.6651 8.6651 9.2888 9.2888 9.2888 9.2888 k =-0.1220 0.0649 0.3266 ( 3938 PWs) bands (ev): -21.2895 -21.2895 -21.2895 -21.2895 -7.8716 -7.8716 -7.8716 -7.8716 -5.9710 -5.9710 -5.9710 -5.9710 -5.6236 -5.6236 -5.6236 -5.6236 2.5626 2.5626 2.5626 2.5626 4.7912 4.7912 4.7912 4.7912 8.6485 8.6485 8.6485 8.6485 9.3195 9.3195 9.3195 9.3195 k =-0.1341 0.0714 0.3266 ( 3948 PWs) bands (ev): -21.2885 -21.2885 -21.2885 -21.2885 -7.8755 -7.8755 -7.8755 -7.8755 -5.9776 -5.9776 -5.9776 -5.9776 -5.6285 -5.6285 -5.6285 -5.6285 2.6005 2.6005 2.6005 2.6005 4.7601 4.7601 4.7601 4.7601 8.6263 8.6263 8.6263 8.6263 9.3528 9.3528 9.3528 9.3528 k =-0.1463 0.0779 0.3266 ( 3952 PWs) bands (ev): -21.2875 -21.2875 -21.2875 -21.2875 -7.8798 -7.8798 -7.8798 -7.8798 -5.9847 -5.9847 -5.9847 -5.9847 -5.6335 -5.6335 -5.6335 -5.6335 2.6411 2.6411 2.6411 2.6411 4.7278 4.7278 4.7278 4.7278 8.5990 8.5990 8.5990 8.5990 9.3887 9.3887 9.3887 9.3887 k =-0.1585 0.0844 0.3266 ( 3958 PWs) bands (ev): -21.2864 -21.2864 -21.2864 -21.2864 -7.8844 -7.8844 -7.8844 -7.8844 -5.9924 -5.9924 -5.9924 -5.9924 -5.6386 -5.6386 -5.6386 -5.6386 2.6839 2.6839 2.6839 2.6839 4.6949 4.6949 4.6949 4.6949 8.5669 8.5669 8.5669 8.5669 9.4268 9.4268 9.4268 9.4268 k =-0.1707 0.0909 0.3266 ( 3952 PWs) bands (ev): -21.2852 -21.2852 -21.2852 -21.2852 -7.8892 -7.8892 -7.8892 -7.8892 -6.0006 -6.0006 -6.0006 -6.0006 -5.6436 -5.6436 -5.6436 -5.6436 2.7286 2.7286 2.7286 2.7286 4.6615 4.6615 4.6615 4.6615 8.5308 8.5308 8.5308 8.5308 9.4669 9.4669 9.4669 9.4669 k =-0.1829 0.0974 0.3266 ( 3956 PWs) bands (ev): -21.2840 -21.2840 -21.2840 -21.2840 -7.8943 -7.8943 -7.8943 -7.8943 -6.0092 -6.0092 -6.0092 -6.0092 -5.6487 -5.6487 -5.6487 -5.6487 2.7750 2.7750 2.7750 2.7750 4.6282 4.6282 4.6282 4.6282 8.4915 8.4915 8.4915 8.4915 9.5089 9.5089 9.5089 9.5089 k =-0.1951 0.1038 0.3266 ( 3960 PWs) bands (ev): -21.2828 -21.2828 -21.2828 -21.2828 -7.8996 -7.8996 -7.8996 -7.8996 -6.0182 -6.0182 -6.0182 -6.0182 -5.6536 -5.6536 -5.6536 -5.6536 2.8227 2.8227 2.8227 2.8227 4.5951 4.5951 4.5951 4.5951 8.4497 8.4497 8.4497 8.4497 9.5524 9.5524 9.5524 9.5524 k =-0.2073 0.1103 0.3266 ( 3964 PWs) bands (ev): -21.2815 -21.2815 -21.2815 -21.2815 -7.9051 -7.9051 -7.9051 -7.9051 -6.0276 -6.0276 -6.0276 -6.0276 -5.6584 -5.6584 -5.6584 -5.6584 2.8712 2.8712 2.8712 2.8712 4.5628 4.5628 4.5628 4.5628 8.4062 8.4062 8.4062 8.4062 9.5971 9.5971 9.5971 9.5971 k =-0.2195 0.1168 0.3266 ( 3972 PWs) bands (ev): -21.2802 -21.2802 -21.2802 -21.2802 -7.9108 -7.9108 -7.9108 -7.9108 -6.0372 -6.0372 -6.0372 -6.0372 -5.6630 -5.6630 -5.6630 -5.6630 2.9202 2.9202 2.9202 2.9202 4.5315 4.5315 4.5315 4.5315 8.3615 8.3615 8.3615 8.3615 9.6427 9.6427 9.6427 9.6427 k =-0.2317 0.1233 0.3266 ( 3982 PWs) bands (ev): -21.2789 -21.2789 -21.2789 -21.2789 -7.9166 -7.9166 -7.9166 -7.9166 -6.0470 -6.0470 -6.0470 -6.0470 -5.6675 -5.6675 -5.6675 -5.6675 2.9692 2.9692 2.9692 2.9692 4.5015 4.5015 4.5015 4.5015 8.3163 8.3163 8.3163 8.3163 9.6887 9.6887 9.6887 9.6887 k =-0.2439 0.1298 0.3266 ( 3982 PWs) bands (ev): -21.2776 -21.2776 -21.2776 -21.2776 -7.9225 -7.9225 -7.9225 -7.9225 -6.0569 -6.0569 -6.0569 -6.0569 -5.6717 -5.6717 -5.6717 -5.6717 3.0179 3.0179 3.0179 3.0179 4.4733 4.4733 4.4733 4.4733 8.2709 8.2709 8.2709 8.2709 9.7348 9.7348 9.7348 9.7348 k =-0.2561 0.1363 0.3266 ( 3978 PWs) bands (ev): -21.2762 -21.2762 -21.2762 -21.2762 -7.9285 -7.9285 -7.9285 -7.9285 -6.0669 -6.0669 -6.0669 -6.0669 -5.6757 -5.6757 -5.6757 -5.6757 3.0657 3.0657 3.0657 3.0657 4.4471 4.4471 4.4471 4.4471 8.2258 8.2258 8.2258 8.2258 9.7804 9.7804 9.7804 9.7804 k =-0.2683 0.1428 0.3266 ( 3980 PWs) bands (ev): -21.2749 -21.2749 -21.2749 -21.2749 -7.9346 -7.9346 -7.9346 -7.9346 -6.0769 -6.0769 -6.0769 -6.0769 -5.6795 -5.6795 -5.6795 -5.6795 3.1121 3.1121 3.1121 3.1121 4.4233 4.4233 4.4233 4.4233 8.1814 8.1814 8.1814 8.1814 9.8252 9.8252 9.8252 9.8252 k =-0.2805 0.1493 0.3266 ( 3990 PWs) bands (ev): -21.2736 -21.2736 -21.2736 -21.2736 -7.9406 -7.9406 -7.9406 -7.9406 -6.0868 -6.0868 -6.0868 -6.0868 -5.6830 -5.6830 -5.6830 -5.6830 3.1568 3.1568 3.1568 3.1568 4.4020 4.4020 4.4020 4.4020 8.1379 8.1379 8.1379 8.1379 9.8688 9.8688 9.8688 9.8688 k =-0.2927 0.1558 0.3266 ( 3994 PWs) bands (ev): -21.2723 -21.2723 -21.2723 -21.2723 -7.9466 -7.9466 -7.9466 -7.9466 -6.0966 -6.0966 -6.0966 -6.0966 -5.6863 -5.6863 -5.6863 -5.6863 3.1992 3.1992 3.1992 3.1992 4.3837 4.3837 4.3837 4.3837 8.0955 8.0955 8.0955 8.0955 9.9106 9.9106 9.9106 9.9106 k =-0.3049 0.1623 0.3266 ( 3994 PWs) bands (ev): -21.2710 -21.2710 -21.2710 -21.2710 -7.9526 -7.9526 -7.9526 -7.9526 -6.1061 -6.1061 -6.1061 -6.1061 -5.6894 -5.6894 -5.6894 -5.6894 3.2388 3.2388 3.2388 3.2388 4.3685 4.3685 4.3685 4.3685 8.0546 8.0546 8.0546 8.0546 9.9502 9.9502 9.9502 9.9502 k =-0.3171 0.1687 0.3266 ( 3982 PWs) bands (ev): -21.2698 -21.2698 -21.2698 -21.2698 -7.9584 -7.9584 -7.9584 -7.9584 -6.1154 -6.1154 -6.1154 -6.1154 -5.6922 -5.6922 -5.6922 -5.6922 3.2754 3.2754 3.2754 3.2754 4.3566 4.3566 4.3566 4.3566 8.0152 8.0152 8.0152 8.0152 9.9873 9.9873 9.9873 9.9873 k =-0.3293 0.1752 0.3266 ( 3984 PWs) bands (ev): -21.2686 -21.2686 -21.2686 -21.2686 -7.9640 -7.9640 -7.9640 -7.9640 -6.1244 -6.1244 -6.1244 -6.1244 -5.6948 -5.6948 -5.6948 -5.6948 3.3086 3.3086 3.3086 3.3086 4.3479 4.3479 4.3479 4.3479 7.9776 7.9776 7.9776 7.9776 10.0217 10.0217 10.0217 10.0217 k =-0.3415 0.1817 0.3266 ( 3976 PWs) bands (ev): -21.2674 -21.2674 -21.2674 -21.2674 -7.9695 -7.9695 -7.9695 -7.9695 -6.1329 -6.1329 -6.1329 -6.1329 -5.6972 -5.6972 -5.6972 -5.6972 3.3381 3.3381 3.3381 3.3381 4.3427 4.3427 4.3427 4.3427 7.9420 7.9420 7.9420 7.9420 10.0531 10.0531 10.0531 10.0531 k =-0.3537 0.1882 0.3266 ( 3978 PWs) bands (ev): -21.2663 -21.2663 -21.2663 -21.2663 -7.9748 -7.9748 -7.9748 -7.9748 -6.1410 -6.1410 -6.1410 -6.1410 -5.6994 -5.6994 -5.6994 -5.6994 3.3639 3.3639 3.3639 3.3639 4.3406 4.3406 4.3406 4.3406 7.9084 7.9084 7.9084 7.9084 10.0813 10.0813 10.0813 10.0813 k =-0.3659 0.1947 0.3266 ( 3990 PWs) bands (ev): -21.2653 -21.2653 -21.2653 -21.2653 -7.9797 -7.9797 -7.9797 -7.9797 -6.1486 -6.1486 -6.1486 -6.1486 -5.7013 -5.7013 -5.7013 -5.7013 3.3860 3.3860 3.3860 3.3860 4.3414 4.3414 4.3414 4.3414 7.8770 7.8770 7.8770 7.8770 10.1065 10.1065 10.1065 10.1065 k =-0.3780 0.2012 0.3266 ( 3990 PWs) bands (ev): -21.2643 -21.2643 -21.2643 -21.2643 -7.9844 -7.9844 -7.9844 -7.9844 -6.1557 -6.1557 -6.1557 -6.1557 -5.7031 -5.7031 -5.7031 -5.7031 3.4045 3.4045 3.4045 3.4045 4.3448 4.3448 4.3448 4.3448 7.8479 7.8479 7.8479 7.8479 10.1285 10.1285 10.1285 10.1285 k =-0.3902 0.2077 0.3266 ( 3998 PWs) bands (ev): -21.2634 -21.2634 -21.2634 -21.2634 -7.9888 -7.9888 -7.9888 -7.9888 -6.1622 -6.1622 -6.1622 -6.1622 -5.7047 -5.7047 -5.7047 -5.7047 3.4197 3.4197 3.4197 3.4197 4.3502 4.3502 4.3502 4.3502 7.8212 7.8212 7.8212 7.8212 10.1477 10.1477 10.1477 10.1477 k =-0.4024 0.2142 0.3266 ( 4002 PWs) bands (ev): -21.2626 -21.2626 -21.2626 -21.2626 -7.9927 -7.9927 -7.9927 -7.9927 -6.1682 -6.1682 -6.1682 -6.1682 -5.7061 -5.7061 -5.7061 -5.7061 3.4319 3.4319 3.4319 3.4319 4.3571 4.3571 4.3571 4.3571 7.7971 7.7971 7.7971 7.7971 10.1640 10.1640 10.1640 10.1640 k =-0.4146 0.2207 0.3266 ( 4006 PWs) bands (ev): -21.2619 -21.2619 -21.2619 -21.2619 -7.9963 -7.9963 -7.9963 -7.9963 -6.1735 -6.1735 -6.1735 -6.1735 -5.7073 -5.7073 -5.7073 -5.7073 3.4415 3.4415 3.4415 3.4415 4.3649 4.3649 4.3649 4.3649 7.7755 7.7755 7.7755 7.7755 10.1778 10.1778 10.1778 10.1778 k =-0.4268 0.2272 0.3266 ( 4010 PWs) bands (ev): -21.2612 -21.2612 -21.2612 -21.2612 -7.9995 -7.9995 -7.9995 -7.9995 -6.1781 -6.1781 -6.1781 -6.1781 -5.7083 -5.7083 -5.7083 -5.7083 3.4489 3.4489 3.4489 3.4489 4.3730 4.3730 4.3730 4.3730 7.7567 7.7567 7.7567 7.7567 10.1892 10.1892 10.1892 10.1892 k =-0.4390 0.2336 0.3266 ( 4008 PWs) bands (ev): -21.2607 -21.2607 -21.2607 -21.2607 -8.0022 -8.0022 -8.0022 -8.0022 -6.1820 -6.1820 -6.1820 -6.1820 -5.7092 -5.7092 -5.7092 -5.7092 3.4545 3.4545 3.4545 3.4545 4.3809 4.3809 4.3809 4.3809 7.7407 7.7407 7.7407 7.7407 10.1984 10.1984 10.1984 10.1984 k =-0.4512 0.2401 0.3266 ( 4004 PWs) bands (ev): -21.2602 -21.2602 -21.2602 -21.2602 -8.0045 -8.0045 -8.0045 -8.0045 -6.1853 -6.1853 -6.1853 -6.1853 -5.7099 -5.7099 -5.7099 -5.7099 3.4585 3.4585 3.4585 3.4585 4.3881 4.3881 4.3881 4.3881 7.7275 7.7275 7.7275 7.7275 10.2057 10.2057 10.2057 10.2057 k =-0.4634 0.2466 0.3266 ( 4000 PWs) bands (ev): -21.2599 -21.2599 -21.2599 -21.2599 -8.0062 -8.0062 -8.0062 -8.0062 -6.1879 -6.1879 -6.1879 -6.1879 -5.7104 -5.7104 -5.7104 -5.7104 3.4614 3.4614 3.4614 3.4614 4.3941 4.3941 4.3941 4.3941 7.7171 7.7171 7.7171 7.7171 10.2111 10.2111 10.2111 10.2111 k =-0.4756 0.2531 0.3266 ( 4002 PWs) bands (ev): -21.2596 -21.2596 -21.2596 -21.2596 -8.0075 -8.0075 -8.0075 -8.0075 -6.1897 -6.1897 -6.1897 -6.1897 -5.7108 -5.7108 -5.7108 -5.7108 3.4632 3.4632 3.4632 3.4632 4.3986 4.3986 4.3986 4.3986 7.7097 7.7097 7.7097 7.7097 10.2149 10.2149 10.2149 10.2149 k =-0.4878 0.2596 0.3266 ( 4004 PWs) bands (ev): -21.2595 -21.2595 -21.2595 -21.2595 -8.0083 -8.0083 -8.0083 -8.0083 -6.1908 -6.1908 -6.1908 -6.1908 -5.7110 -5.7110 -5.7110 -5.7110 3.4643 3.4643 3.4643 3.4643 4.4015 4.4015 4.4015 4.4015 7.7052 7.7052 7.7052 7.7052 10.2172 10.2172 10.2172 10.2172 k =-0.5000 0.2661 0.3266 ( 4004 PWs) bands (ev): -21.2594 -21.2594 -21.2594 -21.2594 -8.0085 -8.0085 -8.0085 -8.0085 -6.1912 -6.1912 -6.1912 -6.1912 -5.7111 -5.7111 -5.7111 -5.7111 3.4646 3.4646 3.4646 3.4646 4.4024 4.4024 4.4024 4.4024 7.7038 7.7038 7.7038 7.7038 10.2179 10.2179 10.2179 10.2179 Writing output data file BaH2.save init_run : 0.15s CPU 0.27s WALL ( 1 calls) electrons : 128.38s CPU 129.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 128.38s CPU 129.95s 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 : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 388 calls) cegterg : 120.60s CPU 121.73s WALL ( 511 calls) Called by sum_band: Called by *egterg: h_psi : 52.36s CPU 53.25s WALL ( 8358 calls) s_psi : 1.52s CPU 1.45s WALL ( 8358 calls) g_psi : 0.08s CPU 0.08s WALL ( 7459 calls) cdiaghg : 62.14s CPU 62.47s WALL ( 7847 calls) cegterg:over : 4.50s CPU 4.59s WALL ( 7459 calls) cegterg:upda : 2.52s CPU 2.48s WALL ( 7459 calls) cegterg:last : 1.50s CPU 1.59s WALL ( 1426 calls) cdiaghg:chol : 1.97s CPU 2.07s WALL ( 7847 calls) cdiaghg:inve : 0.33s CPU 0.39s WALL ( 7847 calls) cdiaghg:para : 4.01s CPU 3.95s WALL ( 15694 calls) Called by h_psi: h_psi:vloc : 48.35s CPU 49.21s WALL ( 8358 calls) h_psi:vnl : 3.98s CPU 3.99s WALL ( 8358 calls) add_vuspsi : 1.98s CPU 1.88s WALL ( 8358 calls) General routines calbec : 1.98s CPU 2.09s WALL ( 8358 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 46.98s CPU 47.76s WALL ( 558680 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.10s WALL ( 776 calls) Parallel routines fft_scatter : 32.49s CPU 33.46s WALL ( 558703 calls) PWSCF : 2m33.07s CPU 2m55.03s WALL This run was terminated on: 23:37:25 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=