Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:32:11 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: ./BaGe3.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 30 24 6 856 590 88 Max 31 25 7 861 608 95 Sum 2221 1735 499 61747 43195 6639 bravais-lattice index = 14 lattice parameter (alat) = 12.8766 a.u. unit-cell volume = 1364.0814 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.876593 celldm(2)= 1.000000 celldm(3)= 0.737746 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.737746 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.355480 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 253 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 2) = ( 0.0185185 0.0106917 -0.0000000), wk = 0.0039526 k( 3) = ( 0.0370370 0.0213833 -0.0000000), wk = 0.0039526 k( 4) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0039526 k( 5) = ( 0.0740741 0.0427667 -0.0000000), wk = 0.0039526 k( 6) = ( 0.0925926 0.0534584 -0.0000000), wk = 0.0039526 k( 7) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0039526 k( 8) = ( 0.1296296 0.0748417 -0.0000000), wk = 0.0039526 k( 9) = ( 0.1481482 0.0855334 -0.0000000), wk = 0.0039526 k( 10) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0039526 k( 11) = ( 0.1851852 0.1069167 -0.0000000), wk = 0.0039526 k( 12) = ( 0.2037037 0.1176084 -0.0000000), wk = 0.0039526 k( 13) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0039526 k( 14) = ( 0.2407407 0.1389917 -0.0000000), wk = 0.0039526 k( 15) = ( 0.2592593 0.1496834 -0.0000000), wk = 0.0039526 k( 16) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0039526 k( 17) = ( 0.2962963 0.1710667 -0.0000000), wk = 0.0039526 k( 18) = ( 0.3148148 0.1817584 -0.0000000), wk = 0.0039526 k( 19) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0039526 k( 20) = ( 0.3518519 0.2031418 -0.0000000), wk = 0.0039526 k( 21) = ( 0.3703704 0.2138334 -0.0000000), wk = 0.0039526 k( 22) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0039526 k( 23) = ( 0.4074074 0.2352168 -0.0000000), wk = 0.0039526 k( 24) = ( 0.4259259 0.2459085 -0.0000000), wk = 0.0039526 k( 25) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0039526 k( 26) = ( 0.4629630 0.2672918 -0.0000000), wk = 0.0039526 k( 27) = ( 0.4814815 0.2779835 -0.0000000), wk = 0.0039526 k( 28) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0039526 k( 29) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0039526 k( 30) = ( 0.4895833 0.3067173 -0.0000000), wk = 0.0039526 k( 31) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0039526 k( 32) = ( 0.4687500 0.3428017 -0.0000000), wk = 0.0039526 k( 33) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0039526 k( 34) = ( 0.4479167 0.3788861 -0.0000000), wk = 0.0039526 k( 35) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0039526 k( 36) = ( 0.4270833 0.4149705 -0.0000000), wk = 0.0039526 k( 37) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0039526 k( 38) = ( 0.4062500 0.4510549 -0.0000000), wk = 0.0039526 k( 39) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0039526 k( 40) = ( 0.3854167 0.4871393 -0.0000000), wk = 0.0039526 k( 41) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0039526 k( 42) = ( 0.3645833 0.5232237 -0.0000000), wk = 0.0039526 k( 43) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0039526 k( 44) = ( 0.3437500 0.5593081 -0.0000000), wk = 0.0039526 k( 45) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0039526 k( 46) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0039526 k( 47) = ( 0.3225807 0.5587261 -0.0000000), wk = 0.0039526 k( 48) = ( 0.3118280 0.5401019 -0.0000000), wk = 0.0039526 k( 49) = ( 0.3010753 0.5214777 -0.0000000), wk = 0.0039526 k( 50) = ( 0.2903226 0.5028535 -0.0000000), wk = 0.0039526 k( 51) = ( 0.2795699 0.4842293 -0.0000000), wk = 0.0039526 k( 52) = ( 0.2688172 0.4656050 -0.0000000), wk = 0.0039526 k( 53) = ( 0.2580645 0.4469809 -0.0000000), wk = 0.0039526 k( 54) = ( 0.2473118 0.4283567 -0.0000000), wk = 0.0039526 k( 55) = ( 0.2365591 0.4097324 -0.0000000), wk = 0.0039526 k( 56) = ( 0.2258064 0.3911082 -0.0000000), wk = 0.0039526 k( 57) = ( 0.2150538 0.3724840 -0.0000000), wk = 0.0039526 k( 58) = ( 0.2043011 0.3538599 -0.0000000), wk = 0.0039526 k( 59) = ( 0.1935484 0.3352356 -0.0000000), wk = 0.0039526 k( 60) = ( 0.1827957 0.3166114 -0.0000000), wk = 0.0039526 k( 61) = ( 0.1720430 0.2979872 -0.0000000), wk = 0.0039526 k( 62) = ( 0.1612903 0.2793630 -0.0000000), wk = 0.0039526 k( 63) = ( 0.1505376 0.2607388 -0.0000000), wk = 0.0039526 k( 64) = ( 0.1397849 0.2421146 -0.0000000), wk = 0.0039526 k( 65) = ( 0.1290323 0.2234904 -0.0000000), wk = 0.0039526 k( 66) = ( 0.1182796 0.2048662 -0.0000000), wk = 0.0039526 k( 67) = ( 0.1075269 0.1862420 -0.0000000), wk = 0.0039526 k( 68) = ( 0.0967742 0.1676178 -0.0000000), wk = 0.0039526 k( 69) = ( 0.0860215 0.1489936 -0.0000000), wk = 0.0039526 k( 70) = ( 0.0752688 0.1303694 -0.0000000), wk = 0.0039526 k( 71) = ( 0.0645161 0.1117452 -0.0000000), wk = 0.0039526 k( 72) = ( 0.0537634 0.0931210 -0.0000000), wk = 0.0039526 k( 73) = ( 0.0430108 0.0744968 -0.0000000), wk = 0.0039526 k( 74) = ( 0.0322581 0.0558726 -0.0000000), wk = 0.0039526 k( 75) = ( 0.0215054 0.0372484 -0.0000000), wk = 0.0039526 k( 76) = ( 0.0107527 0.0186242 -0.0000000), wk = 0.0039526 k( 77) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 78) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 79) = ( 0.0000000 0.0000000 0.0211794), wk = 0.0039526 k( 80) = ( 0.0000000 0.0000000 0.0423588), wk = 0.0039526 k( 81) = ( 0.0000000 0.0000000 0.0635381), wk = 0.0039526 k( 82) = ( 0.0000000 0.0000000 0.0847175), wk = 0.0039526 k( 83) = ( 0.0000000 0.0000000 0.1058969), wk = 0.0039526 k( 84) = ( 0.0000000 0.0000000 0.1270763), wk = 0.0039526 k( 85) = ( 0.0000000 0.0000000 0.1482557), wk = 0.0039526 k( 86) = ( 0.0000000 0.0000000 0.1694351), wk = 0.0039526 k( 87) = ( 0.0000000 0.0000000 0.1906144), wk = 0.0039526 k( 88) = ( 0.0000000 0.0000000 0.2117938), wk = 0.0039526 k( 89) = ( 0.0000000 0.0000000 0.2329732), wk = 0.0039526 k( 90) = ( 0.0000000 0.0000000 0.2541526), wk = 0.0039526 k( 91) = ( 0.0000000 0.0000000 0.2753320), wk = 0.0039526 k( 92) = ( 0.0000000 0.0000000 0.2965113), wk = 0.0039526 k( 93) = ( 0.0000000 0.0000000 0.3176907), wk = 0.0039526 k( 94) = ( 0.0000000 0.0000000 0.3388701), wk = 0.0039526 k( 95) = ( 0.0000000 0.0000000 0.3600495), wk = 0.0039526 k( 96) = ( 0.0000000 0.0000000 0.3812289), wk = 0.0039526 k( 97) = ( 0.0000000 0.0000000 0.4024082), wk = 0.0039526 k( 98) = ( 0.0000000 0.0000000 0.4235876), wk = 0.0039526 k( 99) = ( 0.0000000 0.0000000 0.4447670), wk = 0.0039526 k( 100) = ( 0.0000000 0.0000000 0.4659464), wk = 0.0039526 k( 101) = ( 0.0000000 0.0000000 0.4871258), wk = 0.0039526 k( 102) = ( 0.0000000 0.0000000 0.5083052), wk = 0.0039526 k( 103) = ( 0.0000000 0.0000000 0.5294845), wk = 0.0039526 k( 104) = ( 0.0000000 0.0000000 0.5506639), wk = 0.0039526 k( 105) = ( 0.0000000 0.0000000 0.5718433), wk = 0.0039526 k( 106) = ( 0.0000000 0.0000000 0.5930227), wk = 0.0039526 k( 107) = ( 0.0000000 0.0000000 0.6142021), wk = 0.0039526 k( 108) = ( 0.0000000 0.0000000 0.6353814), wk = 0.0039526 k( 109) = ( 0.0000000 0.0000000 0.6565608), wk = 0.0039526 k( 110) = ( 0.0000000 0.0000000 0.6777402), wk = 0.0039526 k( 111) = ( 0.0000000 0.0000000 0.6777402), wk = 0.0039526 k( 112) = ( 0.0185185 0.0106917 0.6777402), wk = 0.0039526 k( 113) = ( 0.0370370 0.0213833 0.6777402), wk = 0.0039526 k( 114) = ( 0.0555556 0.0320750 0.6777402), wk = 0.0039526 k( 115) = ( 0.0740741 0.0427667 0.6777402), wk = 0.0039526 k( 116) = ( 0.0925926 0.0534584 0.6777402), wk = 0.0039526 k( 117) = ( 0.1111111 0.0641500 0.6777402), wk = 0.0039526 k( 118) = ( 0.1296296 0.0748417 0.6777402), wk = 0.0039526 k( 119) = ( 0.1481482 0.0855334 0.6777402), wk = 0.0039526 k( 120) = ( 0.1666667 0.0962250 0.6777402), wk = 0.0039526 k( 121) = ( 0.1851852 0.1069167 0.6777402), wk = 0.0039526 k( 122) = ( 0.2037037 0.1176084 0.6777402), wk = 0.0039526 k( 123) = ( 0.2222222 0.1283001 0.6777402), wk = 0.0039526 k( 124) = ( 0.2407407 0.1389917 0.6777402), wk = 0.0039526 k( 125) = ( 0.2592593 0.1496834 0.6777402), wk = 0.0039526 k( 126) = ( 0.2777778 0.1603751 0.6777402), wk = 0.0039526 k( 127) = ( 0.2962963 0.1710667 0.6777402), wk = 0.0039526 k( 128) = ( 0.3148148 0.1817584 0.6777402), wk = 0.0039526 k( 129) = ( 0.3333333 0.1924501 0.6777402), wk = 0.0039526 k( 130) = ( 0.3518519 0.2031418 0.6777402), wk = 0.0039526 k( 131) = ( 0.3703704 0.2138334 0.6777402), wk = 0.0039526 k( 132) = ( 0.3888889 0.2245251 0.6777402), wk = 0.0039526 k( 133) = ( 0.4074074 0.2352168 0.6777402), wk = 0.0039526 k( 134) = ( 0.4259259 0.2459085 0.6777402), wk = 0.0039526 k( 135) = ( 0.4444444 0.2566001 0.6777402), wk = 0.0039526 k( 136) = ( 0.4629630 0.2672918 0.6777402), wk = 0.0039526 k( 137) = ( 0.4814815 0.2779835 0.6777402), wk = 0.0039526 k( 138) = ( 0.5000000 0.2886751 0.6777402), wk = 0.0039526 k( 139) = ( 0.5000000 0.2886751 0.6777402), wk = 0.0039526 k( 140) = ( 0.4895833 0.3067173 0.6777402), wk = 0.0039526 k( 141) = ( 0.4791667 0.3247595 0.6777402), wk = 0.0039526 k( 142) = ( 0.4687500 0.3428017 0.6777402), wk = 0.0039526 k( 143) = ( 0.4583333 0.3608439 0.6777402), wk = 0.0039526 k( 144) = ( 0.4479167 0.3788861 0.6777402), wk = 0.0039526 k( 145) = ( 0.4375000 0.3969283 0.6777402), wk = 0.0039526 k( 146) = ( 0.4270833 0.4149705 0.6777402), wk = 0.0039526 k( 147) = ( 0.4166667 0.4330127 0.6777402), wk = 0.0039526 k( 148) = ( 0.4062500 0.4510549 0.6777402), wk = 0.0039526 k( 149) = ( 0.3958333 0.4690971 0.6777402), wk = 0.0039526 k( 150) = ( 0.3854167 0.4871393 0.6777402), wk = 0.0039526 k( 151) = ( 0.3750000 0.5051815 0.6777402), wk = 0.0039526 k( 152) = ( 0.3645833 0.5232237 0.6777402), wk = 0.0039526 k( 153) = ( 0.3541667 0.5412659 0.6777402), wk = 0.0039526 k( 154) = ( 0.3437500 0.5593081 0.6777402), wk = 0.0039526 k( 155) = ( 0.3333333 0.5773503 0.6777402), wk = 0.0039526 k( 156) = ( 0.3333333 0.5773503 0.6777402), wk = 0.0039526 k( 157) = ( 0.3225807 0.5587261 0.6777402), wk = 0.0039526 k( 158) = ( 0.3118280 0.5401019 0.6777402), wk = 0.0039526 k( 159) = ( 0.3010753 0.5214777 0.6777402), wk = 0.0039526 k( 160) = ( 0.2903226 0.5028535 0.6777402), wk = 0.0039526 k( 161) = ( 0.2795699 0.4842293 0.6777402), wk = 0.0039526 k( 162) = ( 0.2688172 0.4656050 0.6777402), wk = 0.0039526 k( 163) = ( 0.2580645 0.4469809 0.6777402), wk = 0.0039526 k( 164) = ( 0.2473118 0.4283567 0.6777402), wk = 0.0039526 k( 165) = ( 0.2365591 0.4097324 0.6777402), wk = 0.0039526 k( 166) = ( 0.2258064 0.3911082 0.6777402), wk = 0.0039526 k( 167) = ( 0.2150538 0.3724840 0.6777402), wk = 0.0039526 k( 168) = ( 0.2043011 0.3538599 0.6777402), wk = 0.0039526 k( 169) = ( 0.1935484 0.3352356 0.6777402), wk = 0.0039526 k( 170) = ( 0.1827957 0.3166114 0.6777402), wk = 0.0039526 k( 171) = ( 0.1720430 0.2979872 0.6777402), wk = 0.0039526 k( 172) = ( 0.1612903 0.2793630 0.6777402), wk = 0.0039526 k( 173) = ( 0.1505376 0.2607388 0.6777402), wk = 0.0039526 k( 174) = ( 0.1397849 0.2421146 0.6777402), wk = 0.0039526 k( 175) = ( 0.1290323 0.2234904 0.6777402), wk = 0.0039526 k( 176) = ( 0.1182796 0.2048662 0.6777402), wk = 0.0039526 k( 177) = ( 0.1075269 0.1862420 0.6777402), wk = 0.0039526 k( 178) = ( 0.0967742 0.1676178 0.6777402), wk = 0.0039526 k( 179) = ( 0.0860215 0.1489936 0.6777402), wk = 0.0039526 k( 180) = ( 0.0752688 0.1303694 0.6777402), wk = 0.0039526 k( 181) = ( 0.0645161 0.1117452 0.6777402), wk = 0.0039526 k( 182) = ( 0.0537634 0.0931210 0.6777402), wk = 0.0039526 k( 183) = ( 0.0430108 0.0744968 0.6777402), wk = 0.0039526 k( 184) = ( 0.0322581 0.0558726 0.6777402), wk = 0.0039526 k( 185) = ( 0.0215054 0.0372484 0.6777402), wk = 0.0039526 k( 186) = ( 0.0107527 0.0186242 0.6777402), wk = 0.0039526 k( 187) = ( 0.0000000 0.0000000 0.6777402), wk = 0.0039526 k( 188) = ( 0.5000000 0.2886751 0.6777402), wk = 0.0039526 k( 189) = ( 0.5000000 0.2886751 0.6565608), wk = 0.0039526 k( 190) = ( 0.5000000 0.2886751 0.6353814), wk = 0.0039526 k( 191) = ( 0.5000000 0.2886751 0.6142021), wk = 0.0039526 k( 192) = ( 0.5000000 0.2886751 0.5930227), wk = 0.0039526 k( 193) = ( 0.5000000 0.2886751 0.5718433), wk = 0.0039526 k( 194) = ( 0.5000000 0.2886751 0.5506639), wk = 0.0039526 k( 195) = ( 0.5000000 0.2886751 0.5294845), wk = 0.0039526 k( 196) = ( 0.5000000 0.2886751 0.5083052), wk = 0.0039526 k( 197) = ( 0.5000000 0.2886751 0.4871258), wk = 0.0039526 k( 198) = ( 0.5000000 0.2886751 0.4659464), wk = 0.0039526 k( 199) = ( 0.5000000 0.2886751 0.4447670), wk = 0.0039526 k( 200) = ( 0.5000000 0.2886751 0.4235876), wk = 0.0039526 k( 201) = ( 0.5000000 0.2886751 0.4024082), wk = 0.0039526 k( 202) = ( 0.5000000 0.2886751 0.3812289), wk = 0.0039526 k( 203) = ( 0.5000000 0.2886751 0.3600495), wk = 0.0039526 k( 204) = ( 0.5000000 0.2886751 0.3388701), wk = 0.0039526 k( 205) = ( 0.5000000 0.2886751 0.3176907), wk = 0.0039526 k( 206) = ( 0.5000000 0.2886751 0.2965113), wk = 0.0039526 k( 207) = ( 0.5000000 0.2886751 0.2753320), wk = 0.0039526 k( 208) = ( 0.5000000 0.2886751 0.2541526), wk = 0.0039526 k( 209) = ( 0.5000000 0.2886751 0.2329732), wk = 0.0039526 k( 210) = ( 0.5000000 0.2886751 0.2117938), wk = 0.0039526 k( 211) = ( 0.5000000 0.2886751 0.1906144), wk = 0.0039526 k( 212) = ( 0.5000000 0.2886751 0.1694351), wk = 0.0039526 k( 213) = ( 0.5000000 0.2886751 0.1482557), wk = 0.0039526 k( 214) = ( 0.5000000 0.2886751 0.1270763), wk = 0.0039526 k( 215) = ( 0.5000000 0.2886751 0.1058969), wk = 0.0039526 k( 216) = ( 0.5000000 0.2886751 0.0847175), wk = 0.0039526 k( 217) = ( 0.5000000 0.2886751 0.0635381), wk = 0.0039526 k( 218) = ( 0.5000000 0.2886751 0.0423588), wk = 0.0039526 k( 219) = ( 0.5000000 0.2886751 0.0211794), wk = 0.0039526 k( 220) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0039526 k( 221) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0039526 k( 222) = ( 0.3333333 0.5773503 0.0211794), wk = 0.0039526 k( 223) = ( 0.3333333 0.5773503 0.0423588), wk = 0.0039526 k( 224) = ( 0.3333333 0.5773503 0.0635381), wk = 0.0039526 k( 225) = ( 0.3333333 0.5773503 0.0847175), wk = 0.0039526 k( 226) = ( 0.3333333 0.5773503 0.1058969), wk = 0.0039526 k( 227) = ( 0.3333333 0.5773503 0.1270763), wk = 0.0039526 k( 228) = ( 0.3333333 0.5773503 0.1482557), wk = 0.0039526 k( 229) = ( 0.3333333 0.5773503 0.1694351), wk = 0.0039526 k( 230) = ( 0.3333333 0.5773503 0.1906144), wk = 0.0039526 k( 231) = ( 0.3333333 0.5773503 0.2117938), wk = 0.0039526 k( 232) = ( 0.3333333 0.5773503 0.2329732), wk = 0.0039526 k( 233) = ( 0.3333333 0.5773503 0.2541526), wk = 0.0039526 k( 234) = ( 0.3333333 0.5773503 0.2753320), wk = 0.0039526 k( 235) = ( 0.3333333 0.5773503 0.2965113), wk = 0.0039526 k( 236) = ( 0.3333333 0.5773503 0.3176907), wk = 0.0039526 k( 237) = ( 0.3333333 0.5773503 0.3388701), wk = 0.0039526 k( 238) = ( 0.3333333 0.5773503 0.3600495), wk = 0.0039526 k( 239) = ( 0.3333333 0.5773503 0.3812289), wk = 0.0039526 k( 240) = ( 0.3333333 0.5773503 0.4024082), wk = 0.0039526 k( 241) = ( 0.3333333 0.5773503 0.4235876), wk = 0.0039526 k( 242) = ( 0.3333333 0.5773503 0.4447670), wk = 0.0039526 k( 243) = ( 0.3333333 0.5773503 0.4659464), wk = 0.0039526 k( 244) = ( 0.3333333 0.5773503 0.4871258), wk = 0.0039526 k( 245) = ( 0.3333333 0.5773503 0.5083052), wk = 0.0039526 k( 246) = ( 0.3333333 0.5773503 0.5294845), wk = 0.0039526 k( 247) = ( 0.3333333 0.5773503 0.5506639), wk = 0.0039526 k( 248) = ( 0.3333333 0.5773503 0.5718433), wk = 0.0039526 k( 249) = ( 0.3333333 0.5773503 0.5930227), wk = 0.0039526 k( 250) = ( 0.3333333 0.5773503 0.6142021), wk = 0.0039526 k( 251) = ( 0.3333333 0.5773503 0.6353814), wk = 0.0039526 k( 252) = ( 0.3333333 0.5773503 0.6565608), wk = 0.0039526 k( 253) = ( 0.3333333 0.5773503 0.6777402), wk = 0.0039526 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 2) = ( 0.0185185 0.0000000 0.0000000), wk = 0.0039526 k( 3) = ( 0.0370370 0.0000000 0.0000000), wk = 0.0039526 k( 4) = ( 0.0555556 -0.0000000 0.0000000), wk = 0.0039526 k( 5) = ( 0.0740741 0.0000000 0.0000000), wk = 0.0039526 k( 6) = ( 0.0925926 -0.0000000 -0.0000000), wk = 0.0039526 k( 7) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0039526 k( 8) = ( 0.1296296 0.0000000 0.0000000), wk = 0.0039526 k( 9) = ( 0.1481482 0.0000000 0.0000000), wk = 0.0039526 k( 10) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0039526 k( 11) = ( 0.1851852 -0.0000000 0.0000000), wk = 0.0039526 k( 12) = ( 0.2037037 0.0000000 0.0000000), wk = 0.0039526 k( 13) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0039526 k( 14) = ( 0.2407407 -0.0000000 0.0000000), wk = 0.0039526 k( 15) = ( 0.2592593 0.0000000 0.0000000), wk = 0.0039526 k( 16) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0039526 k( 17) = ( 0.2962963 0.0000000 0.0000000), wk = 0.0039526 k( 18) = ( 0.3148148 0.0000000 0.0000000), wk = 0.0039526 k( 19) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0039526 k( 20) = ( 0.3518519 -0.0000000 0.0000000), wk = 0.0039526 k( 21) = ( 0.3703704 0.0000000 0.0000000), wk = 0.0039526 k( 22) = ( 0.3888889 -0.0000000 0.0000000), wk = 0.0039526 k( 23) = ( 0.4074074 -0.0000000 0.0000000), wk = 0.0039526 k( 24) = ( 0.4259259 -0.0000000 0.0000000), wk = 0.0039526 k( 25) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0039526 k( 26) = ( 0.4629630 -0.0000000 0.0000000), wk = 0.0039526 k( 27) = ( 0.4814815 -0.0000000 0.0000000), wk = 0.0039526 k( 28) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0039526 k( 29) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0039526 k( 30) = ( 0.4895833 0.0208333 0.0000000), wk = 0.0039526 k( 31) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0039526 k( 32) = ( 0.4687500 0.0625000 0.0000000), wk = 0.0039526 k( 33) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0039526 k( 34) = ( 0.4479167 0.1041667 0.0000000), wk = 0.0039526 k( 35) = ( 0.4375000 0.1250000 0.0000000), wk = 0.0039526 k( 36) = ( 0.4270833 0.1458333 0.0000000), wk = 0.0039526 k( 37) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0039526 k( 38) = ( 0.4062500 0.1875000 0.0000000), wk = 0.0039526 k( 39) = ( 0.3958333 0.2083333 0.0000000), wk = 0.0039526 k( 40) = ( 0.3854167 0.2291667 0.0000000), wk = 0.0039526 k( 41) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039526 k( 42) = ( 0.3645833 0.2708333 0.0000000), wk = 0.0039526 k( 43) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0039526 k( 44) = ( 0.3437500 0.3125000 0.0000000), wk = 0.0039526 k( 45) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0039526 k( 46) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0039526 k( 47) = ( 0.3225807 0.3225806 0.0000000), wk = 0.0039526 k( 48) = ( 0.3118280 0.3118280 0.0000000), wk = 0.0039526 k( 49) = ( 0.3010753 0.3010753 0.0000000), wk = 0.0039526 k( 50) = ( 0.2903226 0.2903226 0.0000000), wk = 0.0039526 k( 51) = ( 0.2795699 0.2795699 0.0000000), wk = 0.0039526 k( 52) = ( 0.2688172 0.2688172 0.0000000), wk = 0.0039526 k( 53) = ( 0.2580645 0.2580645 0.0000000), wk = 0.0039526 k( 54) = ( 0.2473118 0.2473118 0.0000000), wk = 0.0039526 k( 55) = ( 0.2365591 0.2365591 -0.0000000), wk = 0.0039526 k( 56) = ( 0.2258064 0.2258064 0.0000000), wk = 0.0039526 k( 57) = ( 0.2150538 0.2150538 0.0000000), wk = 0.0039526 k( 58) = ( 0.2043011 0.2043011 0.0000000), wk = 0.0039526 k( 59) = ( 0.1935484 0.1935484 0.0000000), wk = 0.0039526 k( 60) = ( 0.1827957 0.1827957 0.0000000), wk = 0.0039526 k( 61) = ( 0.1720430 0.1720430 0.0000000), wk = 0.0039526 k( 62) = ( 0.1612903 0.1612903 0.0000000), wk = 0.0039526 k( 63) = ( 0.1505376 0.1505376 -0.0000000), wk = 0.0039526 k( 64) = ( 0.1397849 0.1397849 -0.0000000), wk = 0.0039526 k( 65) = ( 0.1290323 0.1290323 0.0000000), wk = 0.0039526 k( 66) = ( 0.1182796 0.1182796 -0.0000000), wk = 0.0039526 k( 67) = ( 0.1075269 0.1075269 0.0000000), wk = 0.0039526 k( 68) = ( 0.0967742 0.0967742 0.0000000), wk = 0.0039526 k( 69) = ( 0.0860215 0.0860215 0.0000000), wk = 0.0039526 k( 70) = ( 0.0752688 0.0752688 -0.0000000), wk = 0.0039526 k( 71) = ( 0.0645161 0.0645161 0.0000000), wk = 0.0039526 k( 72) = ( 0.0537634 0.0537634 0.0000000), wk = 0.0039526 k( 73) = ( 0.0430108 0.0430108 0.0000000), wk = 0.0039526 k( 74) = ( 0.0322581 0.0322581 0.0000000), wk = 0.0039526 k( 75) = ( 0.0215054 0.0215054 0.0000000), wk = 0.0039526 k( 76) = ( 0.0107527 0.0107527 0.0000000), wk = 0.0039526 k( 77) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 78) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 79) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0039526 k( 80) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0039526 k( 81) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0039526 k( 82) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0039526 k( 83) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0039526 k( 84) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0039526 k( 85) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0039526 k( 86) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039526 k( 87) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0039526 k( 88) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0039526 k( 89) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0039526 k( 90) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0039526 k( 91) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0039526 k( 92) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0039526 k( 93) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0039526 k( 94) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039526 k( 95) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0039526 k( 96) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0039526 k( 97) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0039526 k( 98) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0039526 k( 99) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0039526 k( 100) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0039526 k( 101) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0039526 k( 102) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039526 k( 103) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0039526 k( 104) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0039526 k( 105) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0039526 k( 106) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0039526 k( 107) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0039526 k( 108) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0039526 k( 109) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0039526 k( 110) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0039526 k( 111) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0039526 k( 112) = ( 0.0185185 0.0000000 0.5000000), wk = 0.0039526 k( 113) = ( 0.0370370 0.0000000 0.5000000), wk = 0.0039526 k( 114) = ( 0.0555556 -0.0000000 0.5000000), wk = 0.0039526 k( 115) = ( 0.0740741 0.0000000 0.5000000), wk = 0.0039526 k( 116) = ( 0.0925926 -0.0000000 0.5000000), wk = 0.0039526 k( 117) = ( 0.1111111 -0.0000000 0.5000000), wk = 0.0039526 k( 118) = ( 0.1296296 0.0000000 0.5000000), wk = 0.0039526 k( 119) = ( 0.1481482 0.0000000 0.5000000), wk = 0.0039526 k( 120) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0039526 k( 121) = ( 0.1851852 -0.0000000 0.5000000), wk = 0.0039526 k( 122) = ( 0.2037037 0.0000000 0.5000000), wk = 0.0039526 k( 123) = ( 0.2222222 -0.0000000 0.5000000), wk = 0.0039526 k( 124) = ( 0.2407407 -0.0000000 0.5000000), wk = 0.0039526 k( 125) = ( 0.2592593 0.0000000 0.5000000), wk = 0.0039526 k( 126) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0039526 k( 127) = ( 0.2962963 0.0000000 0.5000000), wk = 0.0039526 k( 128) = ( 0.3148148 0.0000000 0.5000000), wk = 0.0039526 k( 129) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0039526 k( 130) = ( 0.3518519 -0.0000000 0.5000000), wk = 0.0039526 k( 131) = ( 0.3703704 0.0000000 0.5000000), wk = 0.0039526 k( 132) = ( 0.3888889 -0.0000000 0.5000000), wk = 0.0039526 k( 133) = ( 0.4074074 -0.0000000 0.5000000), wk = 0.0039526 k( 134) = ( 0.4259259 -0.0000000 0.5000000), wk = 0.0039526 k( 135) = ( 0.4444444 -0.0000000 0.5000000), wk = 0.0039526 k( 136) = ( 0.4629630 -0.0000000 0.5000000), wk = 0.0039526 k( 137) = ( 0.4814815 -0.0000000 0.5000000), wk = 0.0039526 k( 138) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039526 k( 139) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039526 k( 140) = ( 0.4895833 0.0208333 0.5000000), wk = 0.0039526 k( 141) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0039526 k( 142) = ( 0.4687500 0.0625000 0.5000000), wk = 0.0039526 k( 143) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0039526 k( 144) = ( 0.4479167 0.1041667 0.5000000), wk = 0.0039526 k( 145) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0039526 k( 146) = ( 0.4270833 0.1458333 0.5000000), wk = 0.0039526 k( 147) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0039526 k( 148) = ( 0.4062500 0.1875000 0.5000000), wk = 0.0039526 k( 149) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0039526 k( 150) = ( 0.3854167 0.2291667 0.5000000), wk = 0.0039526 k( 151) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0039526 k( 152) = ( 0.3645833 0.2708333 0.5000000), wk = 0.0039526 k( 153) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0039526 k( 154) = ( 0.3437500 0.3125000 0.5000000), wk = 0.0039526 k( 155) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0039526 k( 156) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0039526 k( 157) = ( 0.3225807 0.3225806 0.5000000), wk = 0.0039526 k( 158) = ( 0.3118280 0.3118280 0.5000000), wk = 0.0039526 k( 159) = ( 0.3010753 0.3010753 0.5000000), wk = 0.0039526 k( 160) = ( 0.2903226 0.2903226 0.5000000), wk = 0.0039526 k( 161) = ( 0.2795699 0.2795699 0.5000000), wk = 0.0039526 k( 162) = ( 0.2688172 0.2688172 0.5000000), wk = 0.0039526 k( 163) = ( 0.2580645 0.2580645 0.5000000), wk = 0.0039526 k( 164) = ( 0.2473118 0.2473118 0.5000000), wk = 0.0039526 k( 165) = ( 0.2365591 0.2365591 0.5000000), wk = 0.0039526 k( 166) = ( 0.2258064 0.2258064 0.5000000), wk = 0.0039526 k( 167) = ( 0.2150538 0.2150538 0.5000000), wk = 0.0039526 k( 168) = ( 0.2043011 0.2043011 0.5000000), wk = 0.0039526 k( 169) = ( 0.1935484 0.1935484 0.5000000), wk = 0.0039526 k( 170) = ( 0.1827957 0.1827957 0.5000000), wk = 0.0039526 k( 171) = ( 0.1720430 0.1720430 0.5000000), wk = 0.0039526 k( 172) = ( 0.1612903 0.1612903 0.5000000), wk = 0.0039526 k( 173) = ( 0.1505376 0.1505376 0.5000000), wk = 0.0039526 k( 174) = ( 0.1397849 0.1397849 0.5000000), wk = 0.0039526 k( 175) = ( 0.1290323 0.1290323 0.5000000), wk = 0.0039526 k( 176) = ( 0.1182796 0.1182796 0.5000000), wk = 0.0039526 k( 177) = ( 0.1075269 0.1075269 0.5000000), wk = 0.0039526 k( 178) = ( 0.0967742 0.0967742 0.5000000), wk = 0.0039526 k( 179) = ( 0.0860215 0.0860215 0.5000000), wk = 0.0039526 k( 180) = ( 0.0752688 0.0752688 0.5000000), wk = 0.0039526 k( 181) = ( 0.0645161 0.0645161 0.5000000), wk = 0.0039526 k( 182) = ( 0.0537634 0.0537634 0.5000000), wk = 0.0039526 k( 183) = ( 0.0430108 0.0430108 0.5000000), wk = 0.0039526 k( 184) = ( 0.0322581 0.0322581 0.5000000), wk = 0.0039526 k( 185) = ( 0.0215054 0.0215054 0.5000000), wk = 0.0039526 k( 186) = ( 0.0107527 0.0107527 0.5000000), wk = 0.0039526 k( 187) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0039526 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039526 k( 189) = ( 0.5000000 0.0000000 0.4843750), wk = 0.0039526 k( 190) = ( 0.5000000 0.0000000 0.4687500), wk = 0.0039526 k( 191) = ( 0.5000000 0.0000000 0.4531250), wk = 0.0039526 k( 192) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0039526 k( 193) = ( 0.5000000 0.0000000 0.4218750), wk = 0.0039526 k( 194) = ( 0.5000000 0.0000000 0.4062500), wk = 0.0039526 k( 195) = ( 0.5000000 0.0000000 0.3906250), wk = 0.0039526 k( 196) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0039526 k( 197) = ( 0.5000000 0.0000000 0.3593750), wk = 0.0039526 k( 198) = ( 0.5000000 0.0000000 0.3437500), wk = 0.0039526 k( 199) = ( 0.5000000 0.0000000 0.3281250), wk = 0.0039526 k( 200) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0039526 k( 201) = ( 0.5000000 0.0000000 0.2968750), wk = 0.0039526 k( 202) = ( 0.5000000 0.0000000 0.2812500), wk = 0.0039526 k( 203) = ( 0.5000000 0.0000000 0.2656250), wk = 0.0039526 k( 204) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0039526 k( 205) = ( 0.5000000 0.0000000 0.2343750), wk = 0.0039526 k( 206) = ( 0.5000000 0.0000000 0.2187500), wk = 0.0039526 k( 207) = ( 0.5000000 0.0000000 0.2031250), wk = 0.0039526 k( 208) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0039526 k( 209) = ( 0.5000000 0.0000000 0.1718750), wk = 0.0039526 k( 210) = ( 0.5000000 0.0000000 0.1562500), wk = 0.0039526 k( 211) = ( 0.5000000 0.0000000 0.1406250), wk = 0.0039526 k( 212) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0039526 k( 213) = ( 0.5000000 0.0000000 0.1093750), wk = 0.0039526 k( 214) = ( 0.5000000 0.0000000 0.0937500), wk = 0.0039526 k( 215) = ( 0.5000000 0.0000000 0.0781250), wk = 0.0039526 k( 216) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0039526 k( 217) = ( 0.5000000 0.0000000 0.0468750), wk = 0.0039526 k( 218) = ( 0.5000000 0.0000000 0.0312500), wk = 0.0039526 k( 219) = ( 0.5000000 0.0000000 0.0156250), wk = 0.0039526 k( 220) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0039526 k( 221) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0039526 k( 222) = ( 0.3333333 0.3333333 0.0156250), wk = 0.0039526 k( 223) = ( 0.3333333 0.3333333 0.0312500), wk = 0.0039526 k( 224) = ( 0.3333333 0.3333333 0.0468750), wk = 0.0039526 k( 225) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0039526 k( 226) = ( 0.3333333 0.3333333 0.0781250), wk = 0.0039526 k( 227) = ( 0.3333333 0.3333333 0.0937500), wk = 0.0039526 k( 228) = ( 0.3333333 0.3333333 0.1093750), wk = 0.0039526 k( 229) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0039526 k( 230) = ( 0.3333333 0.3333333 0.1406250), wk = 0.0039526 k( 231) = ( 0.3333333 0.3333333 0.1562500), wk = 0.0039526 k( 232) = ( 0.3333333 0.3333333 0.1718750), wk = 0.0039526 k( 233) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0039526 k( 234) = ( 0.3333333 0.3333333 0.2031250), wk = 0.0039526 k( 235) = ( 0.3333333 0.3333333 0.2187500), wk = 0.0039526 k( 236) = ( 0.3333333 0.3333333 0.2343750), wk = 0.0039526 k( 237) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0039526 k( 238) = ( 0.3333333 0.3333333 0.2656250), wk = 0.0039526 k( 239) = ( 0.3333333 0.3333333 0.2812500), wk = 0.0039526 k( 240) = ( 0.3333333 0.3333333 0.2968750), wk = 0.0039526 k( 241) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0039526 k( 242) = ( 0.3333333 0.3333333 0.3281250), wk = 0.0039526 k( 243) = ( 0.3333333 0.3333333 0.3437500), wk = 0.0039526 k( 244) = ( 0.3333333 0.3333333 0.3593750), wk = 0.0039526 k( 245) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0039526 k( 246) = ( 0.3333333 0.3333333 0.3906250), wk = 0.0039526 k( 247) = ( 0.3333333 0.3333333 0.4062500), wk = 0.0039526 k( 248) = ( 0.3333333 0.3333333 0.4218750), wk = 0.0039526 k( 249) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0039526 k( 250) = ( 0.3333333 0.3333333 0.4531250), wk = 0.0039526 k( 251) = ( 0.3333333 0.3333333 0.4687500), wk = 0.0039526 k( 252) = ( 0.3333333 0.3333333 0.4843750), wk = 0.0039526 k( 253) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0039526 Dense grid: 61747 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 43195 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 148, 52) NL pseudopotentials 0.17 Mb ( 74, 154) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 859) G-vector shells 0.00 Mb ( 426) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 148, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.24 Mb ( 154, 2, 52) The potential is recalculated from file : ./BaGe3.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.5 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.6 secs Computing kpt #: 6 total cpu time spent up to now is 5.1 secs Computing kpt #: 7 total cpu time spent up to now is 5.7 secs Computing kpt #: 8 total cpu time spent up to now is 6.2 secs Computing kpt #: 9 total cpu time spent up to now is 6.8 secs Computing kpt #: 10 total cpu time spent up to now is 7.4 secs Computing kpt #: 11 total cpu time spent up to now is 8.0 secs Computing kpt #: 12 total cpu time spent up to now is 8.7 secs Computing kpt #: 13 total cpu time spent up to now is 9.4 secs Computing kpt #: 14 total cpu time spent up to now is 10.0 secs Computing kpt #: 15 total cpu time spent up to now is 10.7 secs Computing kpt #: 16 total cpu time spent up to now is 11.4 secs Computing kpt #: 17 total cpu time spent up to now is 12.2 secs Computing kpt #: 18 total cpu time spent up to now is 13.0 secs Computing kpt #: 19 total cpu time spent up to now is 13.8 secs Computing kpt #: 20 total cpu time spent up to now is 14.5 secs Computing kpt #: 21 total cpu time spent up to now is 15.3 secs Computing kpt #: 22 total cpu time spent up to now is 16.1 secs Computing kpt #: 23 total cpu time spent up to now is 16.9 secs Computing kpt #: 24 total cpu time spent up to now is 17.5 secs Computing kpt #: 25 total cpu time spent up to now is 18.1 secs Computing kpt #: 26 total cpu time spent up to now is 18.7 secs Computing kpt #: 27 total cpu time spent up to now is 19.3 secs Computing kpt #: 28 total cpu time spent up to now is 19.9 secs Computing kpt #: 29 total cpu time spent up to now is 20.5 secs Computing kpt #: 30 total cpu time spent up to now is 21.1 secs Computing kpt #: 31 total cpu time spent up to now is 21.7 secs Computing kpt #: 32 total cpu time spent up to now is 22.3 secs Computing kpt #: 33 total cpu time spent up to now is 22.9 secs Computing kpt #: 34 total cpu time spent up to now is 23.5 secs Computing kpt #: 35 total cpu time spent up to now is 24.2 secs Computing kpt #: 36 total cpu time spent up to now is 24.9 secs Computing kpt #: 37 total cpu time spent up to now is 25.5 secs Computing kpt #: 38 total cpu time spent up to now is 26.3 secs Computing kpt #: 39 total cpu time spent up to now is 27.1 secs Computing kpt #: 40 total cpu time spent up to now is 27.9 secs Computing kpt #: 41 total cpu time spent up to now is 28.7 secs Computing kpt #: 42 total cpu time spent up to now is 29.6 secs Computing kpt #: 43 total cpu time spent up to now is 30.3 secs Computing kpt #: 44 total cpu time spent up to now is 31.2 secs Computing kpt #: 45 total cpu time spent up to now is 31.9 secs Computing kpt #: 46 total cpu time spent up to now is 32.5 secs Computing kpt #: 47 total cpu time spent up to now is 33.3 secs Computing kpt #: 48 total cpu time spent up to now is 34.1 secs Computing kpt #: 49 total cpu time spent up to now is 34.9 secs Computing kpt #: 50 total cpu time spent up to now is 35.8 secs Computing kpt #: 51 total cpu time spent up to now is 36.7 secs Computing kpt #: 52 total cpu time spent up to now is 37.5 secs Computing kpt #: 53 total cpu time spent up to now is 38.2 secs Computing kpt #: 54 total cpu time spent up to now is 39.0 secs Computing kpt #: 55 total cpu time spent up to now is 39.8 secs Computing kpt #: 56 total cpu time spent up to now is 40.6 secs Computing kpt #: 57 total cpu time spent up to now is 41.4 secs Computing kpt #: 58 total cpu time spent up to now is 42.1 secs Computing kpt #: 59 total cpu time spent up to now is 42.9 secs Computing kpt #: 60 total cpu time spent up to now is 43.7 secs Computing kpt #: 61 total cpu time spent up to now is 44.4 secs Computing kpt #: 62 total cpu time spent up to now is 45.1 secs Computing kpt #: 63 total cpu time spent up to now is 45.8 secs Computing kpt #: 64 total cpu time spent up to now is 46.4 secs Computing kpt #: 65 total cpu time spent up to now is 47.1 secs Computing kpt #: 66 total cpu time spent up to now is 47.7 secs Computing kpt #: 67 total cpu time spent up to now is 48.3 secs Computing kpt #: 68 total cpu time spent up to now is 48.9 secs Computing kpt #: 69 total cpu time spent up to now is 49.5 secs Computing kpt #: 70 total cpu time spent up to now is 50.0 secs Computing kpt #: 71 total cpu time spent up to now is 50.6 secs Computing kpt #: 72 total cpu time spent up to now is 51.1 secs Computing kpt #: 73 total cpu time spent up to now is 51.7 secs Computing kpt #: 74 total cpu time spent up to now is 52.2 secs Computing kpt #: 75 total cpu time spent up to now is 52.8 secs Computing kpt #: 76 total cpu time spent up to now is 53.3 secs Computing kpt #: 77 total cpu time spent up to now is 53.9 secs Computing kpt #: 78 total cpu time spent up to now is 54.4 secs Computing kpt #: 79 total cpu time spent up to now is 55.0 secs Computing kpt #: 80 total cpu time spent up to now is 55.5 secs Computing kpt #: 81 total cpu time spent up to now is 56.0 secs Computing kpt #: 82 total cpu time spent up to now is 56.6 secs Computing kpt #: 83 total cpu time spent up to now is 57.2 secs Computing kpt #: 84 total cpu time spent up to now is 57.7 secs Computing kpt #: 85 total cpu time spent up to now is 58.3 secs Computing kpt #: 86 total cpu time spent up to now is 58.9 secs Computing kpt #: 87 total cpu time spent up to now is 59.5 secs Computing kpt #: 88 total cpu time spent up to now is 60.1 secs Computing kpt #: 89 total cpu time spent up to now is 60.8 secs Computing kpt #: 90 total cpu time spent up to now is 61.4 secs Computing kpt #: 91 total cpu time spent up to now is 62.1 secs Computing kpt #: 92 total cpu time spent up to now is 62.9 secs Computing kpt #: 93 total cpu time spent up to now is 63.8 secs Computing kpt #: 94 total cpu time spent up to now is 64.8 secs Computing kpt #: 95 total cpu time spent up to now is 65.7 secs Computing kpt #: 96 total cpu time spent up to now is 66.6 secs Computing kpt #: 97 total cpu time spent up to now is 67.5 secs Computing kpt #: 98 total cpu time spent up to now is 68.5 secs Computing kpt #: 99 total cpu time spent up to now is 69.4 secs Computing kpt #: 100 total cpu time spent up to now is 70.3 secs Computing kpt #: 101 total cpu time spent up to now is 71.3 secs Computing kpt #: 102 total cpu time spent up to now is 72.5 secs Computing kpt #: 103 total cpu time spent up to now is 74.2 secs Computing kpt #: 104 total cpu time spent up to now is 76.2 secs Computing kpt #: 105 total cpu time spent up to now is 77.5 secs Computing kpt #: 106 total cpu time spent up to now is 78.8 secs Computing kpt #: 107 total cpu time spent up to now is 80.1 secs Computing kpt #: 108 total cpu time spent up to now is 81.4 secs Computing kpt #: 109 total cpu time spent up to now is 82.2 secs Computing kpt #: 110 total cpu time spent up to now is 83.0 secs Computing kpt #: 111 total cpu time spent up to now is 83.9 secs Computing kpt #: 112 total cpu time spent up to now is 84.7 secs Computing kpt #: 113 total cpu time spent up to now is 85.5 secs Computing kpt #: 114 total cpu time spent up to now is 86.2 secs Computing kpt #: 115 total cpu time spent up to now is 86.9 secs Computing kpt #: 116 total cpu time spent up to now is 87.6 secs Computing kpt #: 117 total cpu time spent up to now is 88.3 secs Computing kpt #: 118 total cpu time spent up to now is 88.9 secs Computing kpt #: 119 total cpu time spent up to now is 89.6 secs Computing kpt #: 120 total cpu time spent up to now is 90.3 secs Computing kpt #: 121 total cpu time spent up to now is 90.9 secs Computing kpt #: 122 total cpu time spent up to now is 91.6 secs Computing kpt #: 123 total cpu time spent up to now is 92.2 secs Computing kpt #: 124 total cpu time spent up to now is 92.9 secs Computing kpt #: 125 total cpu time spent up to now is 93.5 secs Computing kpt #: 126 total cpu time spent up to now is 94.1 secs Computing kpt #: 127 total cpu time spent up to now is 94.7 secs Computing kpt #: 128 total cpu time spent up to now is 95.4 secs Computing kpt #: 129 total cpu time spent up to now is 96.0 secs Computing kpt #: 130 total cpu time spent up to now is 96.6 secs Computing kpt #: 131 total cpu time spent up to now is 97.5 secs Computing kpt #: 132 total cpu time spent up to now is 98.1 secs Computing kpt #: 133 total cpu time spent up to now is 98.7 secs Computing kpt #: 134 total cpu time spent up to now is 99.3 secs Computing kpt #: 135 total cpu time spent up to now is 99.9 secs Computing kpt #: 136 total cpu time spent up to now is 100.5 secs Computing kpt #: 137 total cpu time spent up to now is 101.1 secs Computing kpt #: 138 total cpu time spent up to now is 101.7 secs Computing kpt #: 139 total cpu time spent up to now is 102.3 secs Computing kpt #: 140 total cpu time spent up to now is 102.9 secs Computing kpt #: 141 total cpu time spent up to now is 103.5 secs Computing kpt #: 142 total cpu time spent up to now is 104.1 secs Computing kpt #: 143 total cpu time spent up to now is 104.8 secs Computing kpt #: 144 total cpu time spent up to now is 105.4 secs Computing kpt #: 145 total cpu time spent up to now is 106.0 secs Computing kpt #: 146 total cpu time spent up to now is 106.6 secs Computing kpt #: 147 total cpu time spent up to now is 107.3 secs Computing kpt #: 148 total cpu time spent up to now is 107.9 secs Computing kpt #: 149 total cpu time spent up to now is 108.5 secs Computing kpt #: 150 total cpu time spent up to now is 109.1 secs Computing kpt #: 151 total cpu time spent up to now is 109.8 secs Computing kpt #: 152 total cpu time spent up to now is 110.4 secs Computing kpt #: 153 total cpu time spent up to now is 111.0 secs Computing kpt #: 154 total cpu time spent up to now is 111.7 secs Computing kpt #: 155 total cpu time spent up to now is 112.4 secs Computing kpt #: 156 total cpu time spent up to now is 113.0 secs Computing kpt #: 157 total cpu time spent up to now is 113.6 secs Computing kpt #: 158 total cpu time spent up to now is 114.3 secs Computing kpt #: 159 total cpu time spent up to now is 114.9 secs Computing kpt #: 160 total cpu time spent up to now is 115.6 secs Computing kpt #: 161 total cpu time spent up to now is 116.2 secs Computing kpt #: 162 total cpu time spent up to now is 116.9 secs Computing kpt #: 163 total cpu time spent up to now is 117.5 secs Computing kpt #: 164 total cpu time spent up to now is 118.2 secs Computing kpt #: 165 total cpu time spent up to now is 118.8 secs Computing kpt #: 166 total cpu time spent up to now is 119.5 secs Computing kpt #: 167 total cpu time spent up to now is 120.2 secs Computing kpt #: 168 total cpu time spent up to now is 120.9 secs Computing kpt #: 169 total cpu time spent up to now is 121.5 secs Computing kpt #: 170 total cpu time spent up to now is 122.2 secs Computing kpt #: 171 total cpu time spent up to now is 122.9 secs Computing kpt #: 172 total cpu time spent up to now is 123.6 secs Computing kpt #: 173 total cpu time spent up to now is 124.3 secs Computing kpt #: 174 total cpu time spent up to now is 124.9 secs Computing kpt #: 175 total cpu time spent up to now is 125.6 secs Computing kpt #: 176 total cpu time spent up to now is 126.4 secs Computing kpt #: 177 total cpu time spent up to now is 127.2 secs Computing kpt #: 178 total cpu time spent up to now is 128.0 secs Computing kpt #: 179 total cpu time spent up to now is 128.6 secs Computing kpt #: 180 total cpu time spent up to now is 129.3 secs Computing kpt #: 181 total cpu time spent up to now is 130.0 secs Computing kpt #: 182 total cpu time spent up to now is 130.7 secs Computing kpt #: 183 total cpu time spent up to now is 131.4 secs Computing kpt #: 184 total cpu time spent up to now is 132.2 secs Computing kpt #: 185 total cpu time spent up to now is 133.0 secs Computing kpt #: 186 total cpu time spent up to now is 133.8 secs Computing kpt #: 187 total cpu time spent up to now is 134.6 secs Computing kpt #: 188 total cpu time spent up to now is 135.3 secs Computing kpt #: 189 total cpu time spent up to now is 137.7 secs Computing kpt #: 190 total cpu time spent up to now is 138.4 secs Computing kpt #: 191 total cpu time spent up to now is 139.0 secs Computing kpt #: 192 total cpu time spent up to now is 139.6 secs Computing kpt #: 193 total cpu time spent up to now is 140.3 secs Computing kpt #: 194 total cpu time spent up to now is 140.9 secs Computing kpt #: 195 total cpu time spent up to now is 141.6 secs Computing kpt #: 196 total cpu time spent up to now is 142.3 secs Computing kpt #: 197 total cpu time spent up to now is 142.9 secs Computing kpt #: 198 total cpu time spent up to now is 143.6 secs Computing kpt #: 199 total cpu time spent up to now is 144.3 secs Computing kpt #: 200 total cpu time spent up to now is 145.0 secs Computing kpt #: 201 total cpu time spent up to now is 145.7 secs Computing kpt #: 202 total cpu time spent up to now is 146.4 secs Computing kpt #: 203 total cpu time spent up to now is 147.1 secs Computing kpt #: 204 total cpu time spent up to now is 147.8 secs Computing kpt #: 205 total cpu time spent up to now is 148.5 secs Computing kpt #: 206 total cpu time spent up to now is 149.1 secs Computing kpt #: 207 total cpu time spent up to now is 149.7 secs Computing kpt #: 208 total cpu time spent up to now is 150.7 secs Computing kpt #: 209 total cpu time spent up to now is 151.3 secs Computing kpt #: 210 total cpu time spent up to now is 151.8 secs Computing kpt #: 211 total cpu time spent up to now is 152.4 secs Computing kpt #: 212 total cpu time spent up to now is 153.0 secs Computing kpt #: 213 total cpu time spent up to now is 153.6 secs Computing kpt #: 214 total cpu time spent up to now is 154.2 secs Computing kpt #: 215 total cpu time spent up to now is 154.8 secs Computing kpt #: 216 total cpu time spent up to now is 155.4 secs Computing kpt #: 217 total cpu time spent up to now is 156.0 secs Computing kpt #: 218 total cpu time spent up to now is 156.6 secs Computing kpt #: 219 total cpu time spent up to now is 157.2 secs Computing kpt #: 220 total cpu time spent up to now is 157.8 secs Computing kpt #: 221 total cpu time spent up to now is 158.4 secs Computing kpt #: 222 total cpu time spent up to now is 159.2 secs Computing kpt #: 223 total cpu time spent up to now is 160.0 secs Computing kpt #: 224 total cpu time spent up to now is 160.6 secs Computing kpt #: 225 total cpu time spent up to now is 161.3 secs Computing kpt #: 226 total cpu time spent up to now is 161.9 secs Computing kpt #: 227 total cpu time spent up to now is 162.5 secs Computing kpt #: 228 total cpu time spent up to now is 163.2 secs Computing kpt #: 229 total cpu time spent up to now is 163.8 secs Computing kpt #: 230 total cpu time spent up to now is 164.4 secs Computing kpt #: 231 total cpu time spent up to now is 165.0 secs Computing kpt #: 232 total cpu time spent up to now is 165.7 secs Computing kpt #: 233 total cpu time spent up to now is 166.3 secs Computing kpt #: 234 total cpu time spent up to now is 166.9 secs Computing kpt #: 235 total cpu time spent up to now is 167.5 secs Computing kpt #: 236 total cpu time spent up to now is 168.1 secs Computing kpt #: 237 total cpu time spent up to now is 168.7 secs Computing kpt #: 238 total cpu time spent up to now is 169.4 secs Computing kpt #: 239 total cpu time spent up to now is 170.1 secs Computing kpt #: 240 total cpu time spent up to now is 170.7 secs Computing kpt #: 241 total cpu time spent up to now is 171.5 secs Computing kpt #: 242 total cpu time spent up to now is 172.3 secs Computing kpt #: 243 total cpu time spent up to now is 172.9 secs Computing kpt #: 244 total cpu time spent up to now is 173.6 secs Computing kpt #: 245 total cpu time spent up to now is 174.4 secs Computing kpt #: 246 total cpu time spent up to now is 175.1 secs Computing kpt #: 247 total cpu time spent up to now is 175.9 secs Computing kpt #: 248 total cpu time spent up to now is 176.7 secs Computing kpt #: 249 total cpu time spent up to now is 177.4 secs Computing kpt #: 250 total cpu time spent up to now is 178.0 secs Computing kpt #: 251 total cpu time spent up to now is 178.6 secs Computing kpt #: 252 total cpu time spent up to now is 179.3 secs Computing kpt #: 253 total cpu time spent up to now is 179.9 secs ethr = 2.27E-08, avg # of iterations = 20.1 total cpu time spent up to now is 179.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5455 PWs) bands (ev): -19.8616 -19.8616 -19.8318 -19.8318 -6.6432 -6.6432 -6.5314 -6.5314 -4.7696 -4.7696 -4.6514 -4.6514 -4.6233 -4.6233 -4.4905 -4.4905 -4.3603 -4.3603 -0.5198 -0.5198 -0.4456 -0.4456 0.1447 0.1447 2.6538 2.6538 2.6980 2.6980 3.3346 3.3346 3.7139 3.7139 5.5064 5.5064 6.1960 6.1960 6.2171 6.2171 6.2214 6.2214 6.2763 6.2763 7.9945 7.9945 8.1194 8.1194 8.6010 8.6010 8.6257 8.6257 9.4561 9.4561 k = 0.0185 0.0107-0.0000 ( 5447 PWs) bands (ev): -19.8616 -19.8616 -19.8318 -19.8318 -6.6432 -6.6432 -6.5317 -6.5317 -4.7698 -4.7698 -4.6527 -4.6527 -4.6258 -4.6258 -4.4928 -4.4928 -4.3529 -4.3529 -0.5200 -0.5200 -0.4462 -0.4462 0.1453 0.1453 2.6526 2.6526 2.6967 2.6967 3.3340 3.3340 3.7180 3.7180 5.5108 5.5108 6.1938 6.1938 6.2166 6.2166 6.2211 6.2211 6.2741 6.2741 7.9908 7.9908 8.1158 8.1158 8.6050 8.6050 8.6297 8.6297 9.4291 9.4291 k = 0.0370 0.0214-0.0000 ( 5443 PWs) bands (ev): -19.8615 -19.8615 -19.8319 -19.8319 -6.6432 -6.6432 -6.5324 -6.5324 -4.7703 -4.7703 -4.6583 -4.6583 -4.6314 -4.6314 -4.4980 -4.4980 -4.3331 -4.3331 -0.5209 -0.5209 -0.4480 -0.4480 0.1470 0.1470 2.6483 2.6483 2.6934 2.6934 3.3321 3.3321 3.7301 3.7301 5.5239 5.5239 6.1873 6.1873 6.2142 6.2142 6.2209 6.2209 6.2679 6.2679 7.9787 7.9787 8.1062 8.1062 8.6169 8.6169 8.6415 8.6415 9.3580 9.3580 k = 0.0556 0.0321-0.0000 ( 5435 PWs) bands (ev): -19.8614 -19.8614 -19.8320 -19.8320 -6.6430 -6.6430 -6.5336 -6.5336 -4.7713 -4.7713 -4.6713 -4.6713 -4.6356 -4.6356 -4.5029 -4.5029 -4.3053 -4.3053 -0.5229 -0.5229 -0.4502 -0.4502 0.1499 0.1499 2.6396 2.6396 2.6897 2.6897 3.3291 3.3291 3.7502 3.7502 5.5453 5.5453 6.1764 6.1764 6.2091 6.2091 6.2211 6.2211 6.2587 6.2587 7.9558 7.9558 8.0941 8.0941 8.6361 8.6361 8.6615 8.6615 9.2613 9.2613 k = 0.0741 0.0428-0.0000 ( 5424 PWs) bands (ev): -19.8613 -19.8613 -19.8322 -19.8322 -6.6429 -6.6429 -6.5353 -6.5353 -4.7728 -4.7728 -4.6907 -4.6907 -4.6370 -4.6370 -4.5065 -4.5065 -4.2727 -4.2727 -0.5271 -0.5271 -0.4519 -0.4519 0.1539 0.1539 2.6252 2.6252 2.6870 2.6870 3.3250 3.3250 3.7780 3.7780 5.5745 5.5745 6.1603 6.1603 6.2017 6.2017 6.2209 6.2209 6.2484 6.2484 7.9206 7.9206 8.0822 8.0822 8.6622 8.6622 8.6899 8.6899 9.1535 9.1535 k = 0.0926 0.0535-0.0000 ( 5424 PWs) bands (ev): -19.8611 -19.8611 -19.8323 -19.8323 -6.6427 -6.6427 -6.5375 -6.5375 -4.7751 -4.7751 -4.7134 -4.7134 -4.6369 -4.6369 -4.5085 -4.5085 -4.2372 -4.2372 -0.5341 -0.5341 -0.4521 -0.4521 0.1589 0.1589 2.6052 2.6052 2.6859 2.6859 3.3198 3.3198 3.8134 3.8134 5.6107 5.6107 6.1382 6.1382 6.1924 6.1924 6.2197 6.2197 6.2390 6.2390 7.8742 7.8742 8.0706 8.0706 8.6944 8.6944 8.7267 8.7267 9.0443 9.0443 k = 0.1111 0.0642-0.0000 ( 5420 PWs) bands (ev): -19.8608 -19.8608 -19.8326 -19.8326 -6.6424 -6.6424 -6.5401 -6.5401 -4.7795 -4.7795 -4.7362 -4.7362 -4.6360 -4.6360 -4.5094 -4.5094 -4.1999 -4.1999 -0.5444 -0.5444 -0.4501 -0.4501 0.1650 0.1650 2.5803 2.5803 2.6861 2.6861 3.3136 3.3136 3.8558 3.8558 5.6527 5.6527 6.1104 6.1104 6.1815 6.1815 6.2161 6.2161 6.2325 6.2325 7.8192 7.8192 8.0571 8.0571 8.7323 8.7323 8.7712 8.7712 8.9405 8.9405 k = 0.1296 0.0748-0.0000 ( 5416 PWs) bands (ev): -19.8605 -19.8605 -19.8329 -19.8329 -6.6421 -6.6421 -6.5431 -6.5431 -4.7888 -4.7888 -4.7548 -4.7548 -4.6346 -4.6346 -4.5094 -4.5094 -4.1617 -4.1617 -0.5580 -0.5580 -0.4458 -0.4458 0.1721 0.1721 2.5514 2.5514 2.6872 2.6872 3.3064 3.3064 3.9051 3.9051 5.6988 5.6988 6.0782 6.0782 6.1693 6.1693 6.2098 6.2098 6.2298 6.2298 7.7589 7.7589 8.0385 8.0385 8.7753 8.7753 8.8148 8.8148 8.8559 8.8559 k = 0.1481 0.0855-0.0000 ( 5416 PWs) bands (ev): -19.8602 -19.8602 -19.8332 -19.8332 -6.6418 -6.6418 -6.5464 -6.5464 -4.8065 -4.8065 -4.7653 -4.7653 -4.6326 -4.6326 -4.5089 -4.5089 -4.1230 -4.1230 -0.5743 -0.5743 -0.4395 -0.4395 0.1800 0.1800 2.5193 2.5193 2.6889 2.6889 3.2985 3.2985 3.9606 3.9606 5.7462 5.7462 6.0442 6.0442 6.1563 6.1563 6.2021 6.2021 6.2293 6.2293 7.6959 7.6959 8.0116 8.0116 8.7585 8.7585 8.8255 8.8255 8.8907 8.8907 k = 0.1667 0.0962-0.0000 ( 5414 PWs) bands (ev): -19.8598 -19.8598 -19.8335 -19.8335 -6.6414 -6.6414 -6.5501 -6.5501 -4.8290 -4.8290 -4.7706 -4.7706 -4.6303 -4.6303 -4.5080 -4.5080 -4.0842 -4.0842 -0.5927 -0.5927 -0.4317 -0.4317 0.1887 0.1887 2.4848 2.4848 2.6911 2.6911 3.2899 3.2899 4.0218 4.0218 5.7897 5.7897 6.0134 6.0134 6.1429 6.1429 6.1940 6.1940 6.2301 6.2301 7.6326 7.6326 7.9738 7.9738 8.6966 8.6966 8.8789 8.8789 8.9574 8.9574 k = 0.1852 0.1069-0.0000 ( 5420 PWs) bands (ev): -19.8594 -19.8594 -19.8339 -19.8339 -6.6409 -6.6409 -6.5540 -6.5540 -4.8525 -4.8525 -4.7742 -4.7742 -4.6276 -4.6276 -4.5069 -4.5069 -4.0457 -4.0457 -0.6125 -0.6125 -0.4225 -0.4225 0.1982 0.1982 2.4485 2.4485 2.6936 2.6936 3.2807 3.2807 4.0883 4.0883 5.8172 5.8172 5.9967 5.9967 6.1301 6.1301 6.1859 6.1859 6.2317 6.2317 7.5711 7.5711 7.9237 7.9237 8.6523 8.6523 8.9374 8.9374 9.0316 9.0316 k = 0.2037 0.1176-0.0000 ( 5418 PWs) bands (ev): -19.8590 -19.8590 -19.8343 -19.8343 -6.6404 -6.6404 -6.5582 -6.5582 -4.8757 -4.8757 -4.7771 -4.7771 -4.6245 -4.6245 -4.5055 -4.5055 -4.0079 -4.0079 -0.6334 -0.6334 -0.4124 -0.4124 0.2082 0.2082 2.4110 2.4110 2.6963 2.6963 3.2710 3.2710 4.1592 4.1592 5.8142 5.8142 6.0064 6.0064 6.1196 6.1196 6.1778 6.1778 6.2342 6.2342 7.5134 7.5134 7.8625 7.8625 8.6259 8.6259 9.0003 9.0003 9.1120 9.1120 k = 0.2222 0.1283-0.0000 ( 5406 PWs) bands (ev): -19.8585 -19.8585 -19.8348 -19.8348 -6.6399 -6.6399 -6.5626 -6.5626 -4.8979 -4.8979 -4.7799 -4.7799 -4.6212 -4.6212 -4.5041 -4.5041 -3.9709 -3.9709 -0.6547 -0.6547 -0.4016 -0.4016 0.2187 0.2187 2.3729 2.3729 2.6992 2.6992 3.2611 3.2611 4.2340 4.2340 5.7856 5.7856 6.0310 6.0310 6.1170 6.1170 6.1702 6.1702 6.2377 6.2377 7.4615 7.4615 7.7929 7.7929 8.6151 8.6151 9.0672 9.0672 9.1980 9.1980 k = 0.2407 0.1390-0.0000 ( 5402 PWs) bands (ev): -19.8580 -19.8580 -19.8353 -19.8353 -6.6393 -6.6393 -6.5671 -6.5671 -4.9190 -4.9190 -4.7825 -4.7825 -4.6176 -4.6176 -4.5027 -4.5027 -3.9351 -3.9351 -0.6763 -0.6763 -0.3903 -0.3903 0.2295 0.2295 2.3348 2.3348 2.7022 2.7022 3.2510 3.2510 4.3118 4.3118 5.7456 5.7456 6.0441 6.0441 6.1314 6.1314 6.1652 6.1652 6.2425 6.2425 7.4175 7.4175 7.7182 7.7182 8.6165 8.6165 9.1377 9.1377 9.2890 9.2890 k = 0.2593 0.1497-0.0000 ( 5402 PWs) bands (ev): -19.8575 -19.8575 -19.8358 -19.8358 -6.6387 -6.6387 -6.5716 -6.5716 -4.9389 -4.9389 -4.7851 -4.7851 -4.6139 -4.6139 -4.5013 -4.5013 -3.9006 -3.9006 -0.6976 -0.6976 -0.3786 -0.3786 0.2406 0.2406 2.2971 2.2971 2.7053 2.7053 3.2408 3.2408 4.3917 4.3917 5.7020 5.7020 6.0403 6.0403 6.1441 6.1441 6.1772 6.1772 6.2490 6.2490 7.3835 7.3835 7.6415 7.6415 8.6272 8.6272 9.2114 9.2114 9.3844 9.3844 k = 0.2778 0.1604-0.0000 ( 5398 PWs) bands (ev): -19.8569 -19.8569 -19.8363 -19.8363 -6.6380 -6.6380 -6.5763 -6.5763 -4.9573 -4.9573 -4.7876 -4.7876 -4.6100 -4.6100 -4.5000 -4.5000 -3.8677 -3.8677 -0.7184 -0.7184 -0.3669 -0.3669 0.2517 0.2517 2.2603 2.2603 2.7083 2.7083 3.2308 3.2308 4.4728 4.4728 5.6585 5.6585 6.0299 6.0299 6.1400 6.1400 6.2053 6.2053 6.2583 6.2583 7.3615 7.3615 7.5652 7.5652 8.6448 8.6448 9.2877 9.2877 9.4835 9.4835 k = 0.2963 0.1711-0.0000 ( 5394 PWs) bands (ev): -19.8563 -19.8563 -19.8368 -19.8368 -6.6373 -6.6373 -6.5809 -6.5809 -4.9743 -4.9743 -4.7901 -4.7901 -4.6061 -4.6061 -4.4987 -4.4987 -3.8367 -3.8367 -0.7383 -0.7383 -0.3553 -0.3553 0.2627 0.2627 2.2247 2.2247 2.7113 2.7113 3.2209 3.2209 4.5538 4.5538 5.6173 5.6173 6.0176 6.0176 6.1333 6.1333 6.2269 6.2269 6.2709 6.2709 7.3533 7.3533 7.4912 7.4912 8.6671 8.6671 9.3661 9.3661 9.5857 9.5857 k = 0.3148 0.1818-0.0000 ( 5398 PWs) bands (ev): -19.8558 -19.8558 -19.8374 -19.8374 -6.6365 -6.6365 -6.5855 -6.5855 -4.9899 -4.9899 -4.7924 -4.7924 -4.6021 -4.6021 -4.4976 -4.4976 -3.8076 -3.8076 -0.7572 -0.7572 -0.3439 -0.3439 0.2735 0.2735 2.1909 2.1909 2.7142 2.7142 3.2115 3.2115 4.6332 4.6332 5.5801 5.5801 6.0050 6.0050 6.1263 6.1263 6.2400 6.2400 6.2826 6.2826 7.3595 7.3595 7.4208 7.4208 8.6927 8.6927 9.4460 9.4460 9.6898 9.6898 k = 0.3333 0.1925-0.0000 ( 5402 PWs) bands (ev): -19.8552 -19.8552 -19.8380 -19.8380 -6.6356 -6.6356 -6.5899 -6.5899 -5.0039 -5.0039 -4.7946 -4.7946 -4.5983 -4.5983 -4.4965 -4.4965 -3.7808 -3.7808 -0.7749 -0.7749 -0.3330 -0.3330 0.2839 0.2839 2.1592 2.1592 2.7170 2.7170 3.2025 3.2025 4.7094 4.7094 5.5487 5.5487 5.9927 5.9927 6.1196 6.1196 6.2486 6.2486 6.2879 6.2879 7.3543 7.3543 7.3807 7.3807 8.7203 8.7203 9.5267 9.5267 9.7947 9.7947 k = 0.3519 0.2031-0.0000 ( 5390 PWs) bands (ev): -19.8546 -19.8546 -19.8385 -19.8385 -6.6346 -6.6346 -6.5943 -6.5943 -5.0165 -5.0165 -4.7966 -4.7966 -4.5946 -4.5946 -4.4956 -4.4956 -3.7563 -3.7563 -0.7910 -0.7910 -0.3227 -0.3227 0.2937 0.2937 2.1298 2.1298 2.7196 2.7196 3.1942 3.1942 4.7803 4.7803 5.5247 5.5247 5.9812 5.9812 6.1134 6.1134 6.2543 6.2543 6.2848 6.2848 7.2942 7.2942 7.4130 7.4130 8.7487 8.7487 9.6071 9.6071 9.7180 9.7180 k = 0.3704 0.2138-0.0000 ( 5388 PWs) bands (ev): -19.8540 -19.8540 -19.8391 -19.8391 -6.6335 -6.6335 -6.5984 -6.5984 -5.0276 -5.0276 -4.7985 -4.7985 -4.5911 -4.5911 -4.4949 -4.4949 -3.7344 -3.7344 -0.8056 -0.8056 -0.3131 -0.3131 0.3028 0.3028 2.1032 2.1032 2.7219 2.7219 3.1866 3.1866 4.8434 4.8434 5.5102 5.5102 5.9705 5.9705 6.1078 6.1078 6.2552 6.2552 6.2768 6.2768 7.2398 7.2398 7.4550 7.4550 8.7770 8.7770 9.6254 9.6254 9.6862 9.6862 k = 0.3889 0.2245-0.0000 ( 5384 PWs) bands (ev): -19.8535 -19.8535 -19.8396 -19.8396 -6.6323 -6.6323 -6.6024 -6.6024 -5.0372 -5.0372 -4.8001 -4.8001 -4.5879 -4.5879 -4.4942 -4.4942 -3.7150 -3.7150 -0.8184 -0.8184 -0.3046 -0.3046 0.3110 0.3110 2.0795 2.0795 2.7240 2.7240 3.1798 3.1798 4.8964 4.8964 5.5065 5.5065 5.9609 5.9609 6.1029 6.1029 6.2426 6.2426 6.2744 6.2744 7.1918 7.1918 7.5026 7.5026 8.8040 8.8040 9.5460 9.5460 9.7624 9.7624 k = 0.4074 0.2352-0.0000 ( 5380 PWs) bands (ev): -19.8529 -19.8529 -19.8402 -19.8402 -6.6310 -6.6310 -6.6061 -6.6061 -5.0453 -5.0453 -4.8016 -4.8016 -4.5851 -4.5851 -4.4937 -4.4937 -3.6985 -3.6985 -0.8294 -0.8294 -0.2970 -0.2970 0.3182 0.3182 2.0590 2.0590 2.7258 2.7258 3.1738 3.1738 4.9378 4.9378 5.5139 5.5139 5.9523 5.9523 6.0986 6.0986 6.2193 6.2193 6.2771 6.2771 7.1505 7.1505 7.5519 7.5519 8.8289 8.8289 9.4819 9.4819 9.8283 9.8283 k = 0.4259 0.2459-0.0000 ( 5382 PWs) bands (ev): -19.8525 -19.8525 -19.8406 -19.8406 -6.6295 -6.6295 -6.6096 -6.6096 -5.0519 -5.0519 -4.8028 -4.8028 -4.5827 -4.5827 -4.4933 -4.4933 -3.6848 -3.6848 -0.8385 -0.8385 -0.2907 -0.2907 0.3243 0.3243 2.0420 2.0420 2.7273 2.7273 3.1689 3.1689 4.9675 4.9675 5.5311 5.5311 5.9448 5.9448 6.0952 6.0952 6.1923 6.1923 6.2803 6.2803 7.1164 7.1164 7.5990 7.5990 8.8507 8.8507 9.4349 9.4349 9.7357 9.7357 k = 0.4444 0.2566-0.0000 ( 5398 PWs) bands (ev): -19.8521 -19.8521 -19.8410 -19.8410 -6.6279 -6.6279 -6.6127 -6.6127 -5.0570 -5.0570 -4.8037 -4.8037 -4.5807 -4.5807 -4.4930 -4.4930 -3.6741 -3.6741 -0.8456 -0.8456 -0.2857 -0.2857 0.3291 0.3291 2.0285 2.0285 2.7285 2.7285 3.1650 3.1650 4.9868 4.9868 5.5540 5.5540 5.9385 5.9385 6.0926 6.0926 6.1653 6.1653 6.2832 6.2832 7.0896 7.0896 7.6402 7.6402 8.8686 8.8686 9.4068 9.4068 9.6423 9.6423 k = 0.4630 0.2673-0.0000 ( 5396 PWs) bands (ev): -19.8518 -19.8518 -19.8413 -19.8413 -6.6262 -6.6262 -6.6156 -6.6156 -5.0607 -5.0607 -4.8044 -4.8044 -4.5793 -4.5793 -4.4928 -4.4928 -3.6664 -3.6664 -0.8507 -0.8507 -0.2820 -0.2820 0.3327 0.3327 2.0188 2.0188 2.7294 2.7294 3.1622 3.1622 4.9982 4.9982 5.5772 5.5772 5.9336 5.9336 6.0909 6.0909 6.1417 6.1417 6.2854 6.2854 7.0703 7.0703 7.6723 7.6723 8.8819 8.8819 9.3986 9.3986 9.5608 9.5608 k = 0.4815 0.2780-0.0000 ( 5390 PWs) bands (ev): -19.8516 -19.8516 -19.8415 -19.8415 -6.6245 -6.6245 -6.6180 -6.6180 -5.0629 -5.0629 -4.8048 -4.8048 -4.5784 -4.5784 -4.4927 -4.4927 -3.6618 -3.6618 -0.8538 -0.8538 -0.2798 -0.2798 0.3348 0.3348 2.0130 2.0130 2.7299 2.7299 3.1604 3.1604 5.0040 5.0040 5.5945 5.5945 5.9302 5.9302 6.0901 6.0901 6.1253 6.1253 6.2868 6.2868 7.0587 7.0587 7.6926 7.6926 8.8901 8.8901 9.4108 9.4108 9.4935 9.4935 k = 0.5000 0.2887-0.0000 ( 5386 PWs) bands (ev): -19.8515 -19.8515 -19.8416 -19.8416 -6.6236 -6.6236 -6.6192 -6.6192 -5.0636 -5.0636 -4.8050 -4.8050 -4.5781 -4.5781 -4.4927 -4.4927 -3.6603 -3.6603 -0.8548 -0.8548 -0.2791 -0.2791 0.3355 0.3355 2.0110 2.0110 2.7301 2.7301 3.1599 3.1599 5.0057 5.0057 5.6010 5.6010 5.9290 5.9290 6.0900 6.0900 6.1193 6.1193 6.2872 6.2872 7.0549 7.0549 7.6996 7.6996 8.8929 8.8929 9.4423 9.4423 9.4435 9.4435 k = 0.5000 0.2887-0.0000 ( 5386 PWs) bands (ev): -19.8515 -19.8515 -19.8416 -19.8416 -6.6236 -6.6236 -6.6192 -6.6192 -5.0636 -5.0636 -4.8050 -4.8050 -4.5781 -4.5781 -4.4927 -4.4927 -3.6603 -3.6603 -0.8548 -0.8548 -0.2791 -0.2791 0.3355 0.3355 2.0110 2.0110 2.7301 2.7301 3.1599 3.1599 5.0057 5.0057 5.6010 5.6010 5.9290 5.9290 6.0900 6.0900 6.1193 6.1193 6.2872 6.2872 7.0549 7.0549 7.6996 7.6996 8.8929 8.8929 9.4423 9.4423 9.4435 9.4435 k = 0.4896 0.3067-0.0000 ( 5390 PWs) bands (ev): -19.8515 -19.8515 -19.8416 -19.8416 -6.6247 -6.6247 -6.6181 -6.6181 -5.0641 -5.0641 -4.8043 -4.8043 -4.5782 -4.5782 -4.4927 -4.4927 -3.6601 -3.6601 -0.8535 -0.8535 -0.2807 -0.2807 0.3357 0.3357 2.0124 2.0124 2.7274 2.7274 3.1596 3.1596 5.0083 5.0083 5.6010 5.6010 5.9303 5.9303 6.0831 6.0831 6.1279 6.1279 6.2862 6.2862 7.0550 7.0550 7.6986 7.6986 8.8693 8.8693 9.4445 9.4445 9.4626 9.4626 k = 0.4792 0.3248-0.0000 ( 5388 PWs) bands (ev): -19.8514 -19.8514 -19.8417 -19.8417 -6.6269 -6.6269 -6.6161 -6.6161 -5.0656 -5.0656 -4.8025 -4.8025 -4.5786 -4.5786 -4.4928 -4.4928 -3.6596 -3.6596 -0.8495 -0.8495 -0.2854 -0.2854 0.3363 0.3363 2.0167 2.0167 2.7195 2.7195 3.1590 3.1590 5.0161 5.0161 5.6010 5.6010 5.9340 5.9340 6.0681 6.0681 6.1480 6.1480 6.2832 6.2832 7.0555 7.0555 7.6953 7.6953 8.8063 8.8063 9.4524 9.4524 9.5109 9.5109 k = 0.4688 0.3428-0.0000 ( 5406 PWs) bands (ev): -19.8513 -19.8513 -19.8418 -19.8418 -6.6294 -6.6294 -6.6140 -6.6140 -5.0680 -5.0680 -4.7995 -4.7995 -4.5791 -4.5791 -4.4930 -4.4930 -3.6587 -3.6587 -0.8428 -0.8428 -0.2932 -0.2932 0.3372 0.3372 2.0238 2.0238 2.7065 2.7065 3.1579 3.1579 5.0290 5.0290 5.6010 5.6010 5.9400 5.9400 6.0480 6.0480 6.1771 6.1771 6.2783 6.2783 7.0563 7.0563 7.6896 7.6896 8.7179 8.7179 9.4658 9.4658 9.5758 9.5758 k = 0.4583 0.3608-0.0000 ( 5394 PWs) bands (ev): -19.8511 -19.8511 -19.8419 -19.8419 -6.6319 -6.6319 -6.6120 -6.6120 -5.0712 -5.0712 -4.7957 -4.7957 -4.5798 -4.5798 -4.4933 -4.4933 -3.6576 -3.6576 -0.8336 -0.8336 -0.3039 -0.3039 0.3384 0.3384 2.0337 2.0337 2.6889 2.6889 3.1564 3.1564 5.0469 5.0469 5.6010 5.6010 5.9480 5.9480 6.0230 6.0230 6.2153 6.2153 6.2716 6.2716 7.0577 7.0577 7.6809 7.6809 8.6145 8.6145 9.4850 9.4850 9.6483 9.6483 k = 0.4479 0.3789-0.0000 ( 5394 PWs) bands (ev): -19.8510 -19.8510 -19.8421 -19.8421 -6.6343 -6.6343 -6.6101 -6.6101 -5.0749 -5.0749 -4.7911 -4.7911 -4.5807 -4.5807 -4.4936 -4.4936 -3.6561 -3.6561 -0.8219 -0.8219 -0.3174 -0.3174 0.3400 0.3400 2.0461 2.0461 2.6669 2.6669 3.1546 3.1546 5.0696 5.0696 5.6007 5.6007 5.9575 5.9575 5.9933 5.9933 6.2594 6.2594 6.2667 6.2667 7.0597 7.0597 7.6686 7.6686 8.5022 8.5022 9.5104 9.5104 9.7238 9.7238 k = 0.4375 0.3969-0.0000 ( 5388 PWs) bands (ev): -19.8507 -19.8507 -19.8423 -19.8423 -6.6367 -6.6367 -6.6084 -6.6084 -5.0790 -5.0790 -4.7860 -4.7860 -4.5817 -4.5817 -4.4939 -4.4939 -3.6544 -3.6544 -0.8080 -0.8080 -0.3334 -0.3334 0.3418 0.3418 2.0611 2.0611 2.6413 2.6413 3.1525 3.1525 5.0969 5.0969 5.6002 5.6002 5.9582 5.9582 5.9696 5.9696 6.2526 6.2526 6.3204 6.3204 7.0625 7.0625 7.6524 7.6524 8.3846 8.3846 9.5421 9.5421 9.8006 9.8006 k = 0.4271 0.4150-0.0000 ( 5396 PWs) bands (ev): -19.8505 -19.8505 -19.8426 -19.8426 -6.6390 -6.6390 -6.6069 -6.6069 -5.0834 -5.0834 -4.7807 -4.7807 -4.5827 -4.5827 -4.4942 -4.4942 -3.6524 -3.6524 -0.7920 -0.7920 -0.3517 -0.3517 0.3438 0.3438 2.0785 2.0785 2.6124 2.6124 3.1502 3.1502 5.1285 5.1285 5.5991 5.5991 5.9214 5.9214 5.9813 5.9813 6.2413 6.2413 6.3860 6.3860 7.0664 7.0664 7.6319 7.6319 8.2640 8.2640 9.5803 9.5803 9.8779 9.8779 k = 0.4167 0.4330-0.0000 ( 5386 PWs) bands (ev): -19.8502 -19.8502 -19.8429 -19.8429 -6.6412 -6.6412 -6.6055 -6.6055 -5.0878 -5.0878 -4.7753 -4.7753 -4.5837 -4.5837 -4.4946 -4.4946 -3.6502 -3.6502 -0.7741 -0.7741 -0.3719 -0.3719 0.3459 0.3459 2.0980 2.0980 2.5810 2.5810 3.1477 3.1477 5.1641 5.1641 5.5975 5.5975 5.8814 5.8814 5.9945 5.9945 6.2288 6.2288 6.4600 6.4600 7.0715 7.0715 7.6069 7.6069 8.1424 8.1424 9.6250 9.6250 9.9553 9.9553 k = 0.4062 0.4511-0.0000 ( 5392 PWs) bands (ev): -19.8498 -19.8498 -19.8432 -19.8432 -6.6432 -6.6432 -6.6043 -6.6043 -5.0921 -5.0921 -4.7703 -4.7703 -4.5847 -4.5847 -4.4949 -4.4949 -3.6479 -3.6479 -0.7545 -0.7545 -0.3938 -0.3938 0.3482 0.3482 2.1196 2.1196 2.5477 2.5477 3.1453 3.1453 5.2034 5.2034 5.5950 5.5950 5.8396 5.8396 6.0087 6.0087 6.2153 6.2153 6.5416 6.5416 7.0781 7.0781 7.5773 7.5773 8.0210 8.0210 9.6760 9.6760 10.0326 10.0326 k = 0.3958 0.4691-0.0000 ( 5400 PWs) bands (ev): -19.8494 -19.8494 -19.8436 -19.8436 -6.6450 -6.6450 -6.6034 -6.6034 -5.0961 -5.0961 -4.7656 -4.7656 -4.5856 -4.5856 -4.4952 -4.4952 -3.6456 -3.6456 -0.7337 -0.7337 -0.4168 -0.4168 0.3504 0.3504 2.1429 2.1429 2.5131 2.5131 3.1429 3.1429 5.2460 5.2460 5.5914 5.5914 5.7969 5.7969 6.0234 6.0234 6.2011 6.2011 6.6300 6.6300 7.0865 7.0865 7.5434 7.5434 7.9010 7.9010 9.7326 9.7326 10.1086 10.1086 k = 0.3854 0.4871-0.0000 ( 5388 PWs) bands (ev): -19.8490 -19.8490 -19.8440 -19.8440 -6.6465 -6.6465 -6.6026 -6.6026 -5.0998 -5.0998 -4.7615 -4.7615 -4.5863 -4.5863 -4.4955 -4.4955 -3.6432 -3.6432 -0.7119 -0.7119 -0.4406 -0.4406 0.3525 0.3525 2.1679 2.1679 2.4778 2.4778 3.1406 3.1406 5.2913 5.2913 5.5864 5.5864 5.7542 5.7542 6.0386 6.0386 6.1863 6.1863 6.7245 6.7245 7.0969 7.0969 7.5054 7.5054 7.7836 7.7836 9.7944 9.7944 10.1790 10.1790 k = 0.3750 0.5052-0.0000 ( 5378 PWs) bands (ev): -19.8486 -19.8486 -19.8445 -19.8445 -6.6478 -6.6478 -6.6020 -6.6020 -5.1030 -5.1030 -4.7581 -4.7581 -4.5868 -4.5868 -4.4957 -4.4957 -3.6410 -3.6410 -0.6897 -0.6897 -0.4645 -0.4645 0.3545 0.3545 2.1943 2.1943 2.4423 2.4423 3.1386 3.1386 5.3389 5.3389 5.5795 5.5795 5.7122 5.7122 6.0539 6.0539 6.1714 6.1714 6.8242 6.8242 7.1097 7.1097 7.4635 7.4635 7.6700 7.6700 9.8604 9.8604 10.2239 10.2239 k = 0.3646 0.5232-0.0000 ( 5376 PWs) bands (ev): -19.8481 -19.8481 -19.8449 -19.8449 -6.6489 -6.6489 -6.6016 -6.6016 -5.1056 -5.1056 -4.7554 -4.7554 -4.5872 -4.5872 -4.4959 -4.4959 -3.6390 -3.6390 -0.6679 -0.6679 -0.4878 -0.4878 0.3561 0.3561 2.2219 2.2219 2.4072 2.4072 3.1368 3.1368 5.3882 5.3882 5.5705 5.5705 5.6718 5.6718 6.0692 6.0692 6.1563 6.1563 6.9280 6.9280 7.1252 7.1252 7.4178 7.4178 7.5618 7.5618 9.9297 9.9297 10.2294 10.2294 k = 0.3542 0.5413-0.0000 ( 5374 PWs) bands (ev): -19.8476 -19.8476 -19.8454 -19.8454 -6.6496 -6.6496 -6.6013 -6.6013 -5.1075 -5.1075 -4.7536 -4.7536 -4.5874 -4.5874 -4.4960 -4.4960 -3.6374 -3.6374 -0.6479 -0.6479 -0.5089 -0.5089 0.3575 0.3575 2.2504 2.2504 2.3731 2.3731 3.1355 3.1355 5.4382 5.4382 5.5588 5.5588 5.6340 5.6340 6.0842 6.0842 6.1415 6.1415 7.0332 7.0332 7.1446 7.1446 7.3678 7.3678 7.4617 7.4617 10.0008 10.0008 10.2270 10.2270 k = 0.3438 0.5593-0.0000 ( 5368 PWs) bands (ev): -19.8471 -19.8471 -19.8460 -19.8460 -6.6501 -6.6501 -6.6011 -6.6011 -5.1087 -5.1087 -4.7525 -4.7525 -4.5874 -4.5874 -4.4961 -4.4961 -3.6363 -3.6363 -0.6323 -0.6323 -0.5251 -0.5251 0.3583 0.3583 2.2795 2.2795 2.3405 2.3405 3.1347 3.1347 5.4871 5.4871 5.5443 5.5443 5.6005 5.6005 6.0987 6.0987 6.1271 6.1271 7.1259 7.1259 7.1765 7.1765 7.3143 7.3143 7.3747 7.3747 10.0723 10.0723 10.2106 10.2106 k = 0.3333 0.5774-0.0000 ( 5352 PWs) bands (ev): -19.8465 -19.8465 -19.8465 -19.8465 -6.6502 -6.6502 -6.6011 -6.6011 -5.1091 -5.1091 -4.7522 -4.7522 -4.5874 -4.5874 -4.4961 -4.4961 -3.6359 -3.6359 -0.6261 -0.6261 -0.5315 -0.5315 0.3586 0.3586 2.3057 2.3057 2.3130 2.3130 3.1344 3.1344 5.5199 5.5199 5.5313 5.5313 5.5811 5.5811 6.1101 6.1101 6.1157 6.1157 7.1579 7.1579 7.2199 7.2199 7.2992 7.2992 7.3091 7.3091 10.1346 10.1346 10.1515 10.1515 k = 0.3333 0.5774-0.0000 ( 5352 PWs) bands (ev): -19.8465 -19.8465 -19.8465 -19.8465 -6.6502 -6.6502 -6.6011 -6.6011 -5.1091 -5.1091 -4.7522 -4.7522 -4.5874 -4.5874 -4.4961 -4.4961 -3.6359 -3.6359 -0.6261 -0.6261 -0.5315 -0.5315 0.3586 0.3586 2.3057 2.3057 2.3130 2.3130 3.1344 3.1344 5.5199 5.5199 5.5313 5.5313 5.5811 5.5811 6.1101 6.1101 6.1157 6.1157 7.1579 7.1579 7.2199 7.2199 7.2992 7.2992 7.3091 7.3091 10.1346 10.1346 10.1515 10.1515 k = 0.3226 0.5587-0.0000 ( 5366 PWs) bands (ev): -19.8471 -19.8471 -19.8459 -19.8459 -6.6501 -6.6501 -6.6011 -6.6011 -5.1087 -5.1087 -4.7525 -4.7525 -4.5874 -4.5874 -4.4961 -4.4961 -3.6364 -3.6364 -0.6323 -0.6323 -0.5251 -0.5251 0.3583 0.3583 2.2797 2.2797 2.3404 2.3404 3.1347 3.1347 5.5017 5.5017 5.5203 5.5203 5.6095 5.6095 6.0990 6.0990 6.1268 6.1268 7.1202 7.1202 7.2249 7.2249 7.2427 7.2427 7.4041 7.4041 10.0741 10.0741 10.2095 10.2095 k = 0.3118 0.5401-0.0000 ( 5375 PWs) bands (ev): -19.8477 -19.8477 -19.8453 -19.8453 -6.6496 -6.6496 -6.6012 -6.6012 -5.1073 -5.1073 -4.7534 -4.7534 -4.5876 -4.5876 -4.4960 -4.4960 -3.6380 -3.6380 -0.6467 -0.6467 -0.5099 -0.5099 0.3571 0.3571 2.2531 2.2531 2.3711 2.3711 3.1358 3.1358 5.4752 5.4752 5.4957 5.4957 5.6579 5.6579 6.0865 6.0865 6.1393 6.1393 7.0518 7.0518 7.1852 7.1852 7.2518 7.2518 7.5206 7.5206 10.0129 10.0129 10.2216 10.2216 k = 0.3011 0.5215-0.0000 ( 5377 PWs) bands (ev): -19.8483 -19.8483 -19.8447 -19.8447 -6.6489 -6.6489 -6.6013 -6.6013 -5.1048 -5.1048 -4.7548 -4.7548 -4.5878 -4.5878 -4.4959 -4.4959 -3.6409 -3.6409 -0.6639 -0.6639 -0.4916 -0.4916 0.3552 0.3552 2.2297 2.2297 2.4015 2.4015 3.1376 3.1376 5.4417 5.4417 5.4738 5.4738 5.7075 5.7075 6.0750 6.0750 6.1508 6.1508 6.9859 6.9859 7.1285 7.1285 7.2858 7.2858 7.6383 7.6383 9.9608 9.9608 10.2083 10.2083 k = 0.2903 0.5029-0.0000 ( 5379 PWs) bands (ev): -19.8490 -19.8490 -19.8440 -19.8440 -6.6479 -6.6479 -6.6013 -6.6013 -5.1014 -5.1014 -4.7565 -4.7565 -4.5884 -4.5884 -4.4958 -4.4958 -3.6454 -3.6454 -0.6810 -0.6810 -0.4726 -0.4726 0.3524 0.3524 2.2098 2.2098 2.4312 2.4312 3.1401 3.1401 5.4006 5.4006 5.4572 5.4572 5.7556 5.7556 6.0647 6.0647 6.1612 6.1612 6.9286 6.9286 7.0720 7.0720 7.3242 7.3242 7.7534 7.7534 9.9192 9.9192 10.1695 10.1695 k = 0.2796 0.4842-0.0000 ( 5389 PWs) bands (ev): -19.8497 -19.8497 -19.8434 -19.8434 -6.6467 -6.6467 -6.6011 -6.6011 -5.0968 -5.0968 -4.7585 -4.7585 -4.5892 -4.5892 -4.4957 -4.4957 -3.6516 -3.6516 -0.6968 -0.6968 -0.4545 -0.4545 0.3486 0.3486 2.1938 2.1938 2.4601 2.4601 3.1436 3.1436 5.3522 5.3522 5.4459 5.4459 5.8012 5.8012 6.0558 6.0558 6.1705 6.1705 6.8821 6.8821 7.0154 7.0154 7.3665 7.3665 7.8632 7.8632 9.8891 9.8891 10.1017 10.1017 k = 0.2688 0.4656-0.0000 ( 5383 PWs) bands (ev): -19.8503 -19.8503 -19.8427 -19.8427 -6.6454 -6.6454 -6.6008 -6.6008 -5.0912 -5.0912 -4.7605 -4.7605 -4.5903 -4.5903 -4.4956 -4.4956 -3.6596 -3.6596 -0.7107 -0.7107 -0.4378 -0.4378 0.3438 0.3438 2.1818 2.1818 2.4878 2.4878 3.1478 3.1478 5.2967 5.2967 5.4401 5.4401 5.8438 5.8438 6.0484 6.0484 6.1786 6.1786 6.8468 6.8468 6.9588 6.9588 7.4124 7.4124 7.9647 7.9647 9.8707 9.8707 10.0340 10.0340 k = 0.2581 0.4470-0.0000 ( 5379 PWs) bands (ev): -19.8510 -19.8510 -19.8421 -19.8421 -6.6441 -6.6441 -6.6002 -6.6002 -5.0843 -5.0843 -4.7626 -4.7626 -4.5918 -4.5918 -4.4956 -4.4956 -3.6698 -3.6698 -0.7221 -0.7221 -0.4231 -0.4231 0.3382 0.3382 2.1740 2.1740 2.5141 2.5141 3.1528 3.1528 5.2342 5.2342 5.4398 5.4398 5.8830 5.8830 6.0426 6.0426 6.1857 6.1857 6.8217 6.8217 6.9038 6.9038 7.4617 7.4617 8.0546 8.0546 9.8640 9.8640 9.9811 9.9811 k = 0.2473 0.4284-0.0000 ( 5393 PWs) bands (ev): -19.8517 -19.8517 -19.8414 -19.8414 -6.6428 -6.6428 -6.5993 -6.5993 -5.0763 -5.0763 -4.7646 -4.7646 -4.5935 -4.5935 -4.4957 -4.4957 -3.6821 -3.6821 -0.7308 -0.7308 -0.4105 -0.4105 0.3315 0.3315 2.1705 2.1705 2.5388 2.5388 3.1587 3.1587 5.1655 5.1655 5.4451 5.4451 5.9185 5.9185 6.0384 6.0384 6.1918 6.1918 6.7991 6.7991 6.8576 6.8576 7.5142 7.5142 8.1296 8.1296 9.8677 9.8677 9.9462 9.9462 k = 0.2366 0.4097-0.0000 ( 5405 PWs) bands (ev): -19.8524 -19.8524 -19.8407 -19.8407 -6.6416 -6.6416 -6.5979 -6.5979 -5.0671 -5.0671 -4.7665 -4.7665 -4.5956 -4.5956 -4.4958 -4.4958 -3.6968 -3.6968 -0.7366 -0.7366 -0.4002 -0.4002 0.3240 0.3240 2.1715 2.1715 2.5616 2.5616 3.1653 3.1653 5.0911 5.0911 5.4559 5.4559 5.9506 5.9506 6.0360 6.0360 6.1970 6.1970 6.7584 6.7584 6.8405 6.8405 7.5700 7.5700 8.1871 8.1871 9.8660 9.8660 9.9161 9.9161 k = 0.2258 0.3911-0.0000 ( 5401 PWs) bands (ev): -19.8530 -19.8530 -19.8401 -19.8401 -6.6406 -6.6406 -6.5961 -6.5961 -5.0567 -5.0567 -4.7683 -4.7683 -4.5979 -4.5979 -4.4961 -4.4961 -3.7139 -3.7139 -0.7394 -0.7394 -0.3923 -0.3923 0.3156 0.3156 2.1768 2.1768 2.5826 2.5826 3.1727 3.1727 5.0119 5.0119 5.4721 5.4721 5.9793 5.9793 6.0354 6.0354 6.2013 6.2013 6.7018 6.7018 6.8492 6.8492 7.6288 7.6288 8.2257 8.2257 9.8064 9.8064 9.9307 9.9307 k = 0.2151 0.3725-0.0000 ( 5405 PWs) bands (ev): -19.8537 -19.8537 -19.8394 -19.8394 -6.6398 -6.6398 -6.5938 -6.5938 -5.0449 -5.0449 -4.7698 -4.7698 -4.6005 -4.6005 -4.4964 -4.4964 -3.7334 -3.7334 -0.7392 -0.7392 -0.3869 -0.3869 0.3065 0.3065 2.1864 2.1864 2.6014 2.6014 3.1808 3.1808 4.9291 4.9291 5.4936 5.4936 6.0046 6.0046 6.0368 6.0368 6.2048 6.2048 6.6400 6.6400 6.8721 6.8721 7.6905 7.6905 8.2464 8.2464 9.7266 9.7266 9.9719 9.9719 k = 0.2043 0.3539-0.0000 ( 5403 PWs) bands (ev): -19.8544 -19.8544 -19.8388 -19.8388 -6.6392 -6.6392 -6.5909 -6.5909 -5.0319 -5.0319 -4.7710 -4.7710 -4.6032 -4.6032 -4.4970 -4.4970 -3.7553 -3.7553 -0.7360 -0.7360 -0.3838 -0.3838 0.2967 0.2967 2.2001 2.2001 2.6182 2.6182 3.1895 3.1895 4.8435 4.8435 5.5199 5.5199 6.0257 6.0257 6.0417 6.0417 6.2076 6.2076 6.5758 6.5758 6.9058 6.9058 7.7551 7.7551 8.2516 8.2516 9.6431 9.6431 9.9123 9.9123 k = 0.1935 0.3352-0.0000 ( 5399 PWs) bands (ev): -19.8550 -19.8550 -19.8382 -19.8382 -6.6389 -6.6389 -6.5876 -6.5876 -5.0176 -5.0176 -4.7720 -4.7720 -4.6061 -4.6061 -4.4977 -4.4977 -3.7796 -3.7796 -0.7299 -0.7299 -0.3829 -0.3829 0.2863 0.2863 2.2177 2.2177 2.6328 2.6328 3.1987 3.1987 4.7561 4.7561 5.5508 5.5508 6.0379 6.0379 6.0548 6.0548 6.2095 6.2095 6.5098 6.5098 6.9484 6.9484 7.8225 7.8225 8.2450 8.2450 9.5585 9.5585 9.8017 9.8017 k = 0.1828 0.3166-0.0000 ( 5401 PWs) bands (ev): -19.8556 -19.8556 -19.8375 -19.8375 -6.6388 -6.6388 -6.5840 -6.5840 -5.0019 -5.0019 -4.7727 -4.7727 -4.6091 -4.6091 -4.4985 -4.4985 -3.8062 -3.8062 -0.7212 -0.7212 -0.3840 -0.3840 0.2755 0.2755 2.2390 2.2390 2.6454 2.6454 3.2084 3.2084 4.6679 4.6679 5.5857 5.5857 6.0450 6.0450 6.0726 6.0726 6.2107 6.2107 6.4430 6.4430 6.9990 6.9990 7.8928 7.8928 8.2307 8.2307 9.4741 9.4741 9.6928 9.6928 k = 0.1720 0.2980-0.0000 ( 5405 PWs) bands (ev): -19.8562 -19.8562 -19.8370 -19.8370 -6.6389 -6.6389 -6.5800 -6.5800 -4.9850 -4.9850 -4.7731 -4.7731 -4.6122 -4.6122 -4.4994 -4.4994 -3.8350 -3.8350 -0.7099 -0.7099 -0.3869 -0.3869 0.2644 0.2644 2.2635 2.2635 2.6558 2.6558 3.2184 3.2184 4.5797 4.5797 5.6240 5.6240 6.0520 6.0520 6.0900 6.0900 6.2109 6.2109 6.3762 6.3762 7.0566 7.0566 7.9655 7.9655 8.2124 8.2124 9.3907 9.3907 9.5864 9.5864 k = 0.1613 0.2794-0.0000 ( 5407 PWs) bands (ev): -19.8568 -19.8568 -19.8364 -19.8364 -6.6391 -6.6391 -6.5758 -6.5758 -4.9667 -4.9667 -4.7731 -4.7731 -4.6153 -4.6153 -4.5005 -4.5005 -3.8659 -3.8659 -0.6964 -0.6964 -0.3914 -0.3914 0.2531 0.2531 2.2909 2.2909 2.6644 2.6644 3.2287 3.2287 4.4923 4.4923 5.6649 5.6649 6.0593 6.0593 6.1062 6.1062 6.2088 6.2088 6.3119 6.3119 7.1203 7.1203 8.0396 8.0396 8.1939 8.1939 9.3090 9.3090 9.4832 9.4832 k = 0.1505 0.2607-0.0000 ( 5411 PWs) bands (ev): -19.8574 -19.8574 -19.8358 -19.8358 -6.6394 -6.6394 -6.5714 -6.5714 -4.9471 -4.9471 -4.7729 -4.7729 -4.6183 -4.6183 -4.5017 -4.5017 -3.8985 -3.8985 -0.6810 -0.6810 -0.3972 -0.3972 0.2418 0.2418 2.3208 2.3208 2.6712 2.6712 3.2392 3.2392 4.4066 4.4066 5.7072 5.7072 6.0660 6.0660 6.1206 6.1206 6.1991 6.1991 6.2579 6.2579 7.1893 7.1893 8.1075 8.1075 8.1852 8.1852 9.2297 9.2297 9.3836 9.3836 k = 0.1398 0.2421-0.0000 ( 5429 PWs) bands (ev): -19.8579 -19.8579 -19.8353 -19.8353 -6.6398 -6.6398 -6.5670 -6.5670 -4.9263 -4.9263 -4.7724 -4.7724 -4.6213 -4.6213 -4.5030 -4.5030 -3.9329 -3.9329 -0.6641 -0.6641 -0.4040 -0.4040 0.2305 0.2305 2.3527 2.3527 2.6763 2.6763 3.2497 3.2497 4.3231 4.3231 5.7493 5.7493 6.0683 6.0683 6.1308 6.1308 6.1711 6.1711 6.2330 6.2330 7.2629 7.2629 8.1295 8.1295 8.2272 8.2272 9.1532 9.1532 9.2882 9.2882 k = 0.1290 0.2235-0.0000 ( 5433 PWs) bands (ev): -19.8585 -19.8585 -19.8348 -19.8348 -6.6402 -6.6402 -6.5626 -6.5626 -4.9043 -4.9043 -4.7715 -4.7715 -4.6241 -4.6241 -4.5043 -4.5043 -3.9687 -3.9687 -0.6462 -0.6462 -0.4115 -0.4115 0.2196 0.2196 2.3860 2.3860 2.6800 2.6800 3.2600 3.2600 4.2427 4.2427 5.7879 5.7879 6.0542 6.0542 6.1270 6.1270 6.1593 6.1593 6.2272 6.2272 7.3399 7.3399 8.1192 8.1192 8.3076 8.3076 9.0801 9.0801 9.1974 9.1974 k = 0.1183 0.2049-0.0000 ( 5427 PWs) bands (ev): -19.8589 -19.8589 -19.8344 -19.8344 -6.6406 -6.6406 -6.5583 -6.5583 -4.8813 -4.8813 -4.7704 -4.7704 -4.6267 -4.6267 -4.5057 -4.5057 -4.0057 -4.0057 -0.6275 -0.6275 -0.4193 -0.4193 0.2089 0.2089 2.4201 2.4201 2.6825 2.6825 3.2702 3.2702 4.1660 4.1660 5.8160 5.8160 6.0236 6.0236 6.1270 6.1270 6.1677 6.1677 6.2257 6.2257 7.4195 7.4195 8.1063 8.1063 8.3973 8.3973 9.0108 9.0108 9.1117 9.1117 k = 0.1075 0.1862-0.0000 ( 5423 PWs) bands (ev): -19.8594 -19.8594 -19.8339 -19.8339 -6.6410 -6.6410 -6.5542 -6.5542 -4.8575 -4.8575 -4.7687 -4.7687 -4.6292 -4.6292 -4.5069 -4.5069 -4.0437 -4.0437 -0.6088 -0.6088 -0.4271 -0.4271 0.1988 0.1988 2.4545 2.4545 2.6840 2.6840 3.2800 3.2800 4.0935 4.0935 5.8199 5.8199 6.0066 6.0066 6.1353 6.1353 6.1783 6.1783 6.2255 6.2255 7.5004 7.5004 8.0951 8.0951 8.4923 8.4923 8.9459 8.9459 9.0315 9.0315 k = 0.0968 0.1676-0.0000 ( 5421 PWs) bands (ev): -19.8598 -19.8598 -19.8335 -19.8335 -6.6414 -6.6414 -6.5502 -6.5502 -4.8334 -4.8334 -4.7662 -4.7662 -4.6314 -4.6314 -4.5081 -4.5081 -4.0823 -4.0823 -0.5905 -0.5905 -0.4345 -0.4345 0.1892 0.1892 2.4885 2.4885 2.6847 2.6847 3.2893 3.2893 4.0259 4.0259 5.7931 5.7931 6.0179 6.0179 6.1465 6.1465 6.1887 6.1887 6.2259 6.2259 7.5812 7.5812 8.0863 8.0863 8.5918 8.5918 8.8857 8.8857 8.9573 8.9573 k = 0.0860 0.1490-0.0000 ( 5429 PWs) bands (ev): -19.8602 -19.8602 -19.8332 -19.8332 -6.6418 -6.6418 -6.5465 -6.5465 -4.8102 -4.8102 -4.7619 -4.7619 -4.6334 -4.6334 -4.5090 -4.5090 -4.1212 -4.1212 -0.5732 -0.5732 -0.4412 -0.4412 0.1804 0.1804 2.5214 2.5214 2.6849 2.6849 3.2981 3.2981 3.9636 3.9636 5.7493 5.7493 6.0460 6.0460 6.1585 6.1585 6.1985 6.1985 6.2267 6.2267 7.6602 7.6602 8.0802 8.0802 8.6948 8.6948 8.8311 8.8311 8.8900 8.8900 k = 0.0753 0.1304-0.0000 ( 5413 PWs) bands (ev): -19.8605 -19.8605 -19.8329 -19.8329 -6.6421 -6.6421 -6.5432 -6.5432 -4.7913 -4.7913 -4.7529 -4.7529 -4.6350 -4.6350 -4.5095 -4.5095 -4.1602 -4.1602 -0.5576 -0.5576 -0.4467 -0.4467 0.1724 0.1724 2.5523 2.5523 2.6849 2.6849 3.3061 3.3061 3.9074 3.9074 5.7011 5.7011 6.0787 6.0787 6.1706 6.1706 6.2075 6.2075 6.2283 6.2283 7.7358 7.7358 8.0768 8.0768 8.7722 8.7722 8.8050 8.8050 8.8362 8.8362 k = 0.0645 0.1117-0.0000 ( 5419 PWs) bands (ev): -19.8608 -19.8608 -19.8326 -19.8326 -6.6424 -6.6424 -6.5402 -6.5402 -4.7804 -4.7804 -4.7359 -4.7359 -4.6363 -4.6363 -4.5094 -4.5094 -4.1986 -4.1986 -0.5443 -0.5443 -0.4505 -0.4505 0.1653 0.1653 2.5806 2.5806 2.6849 2.6849 3.3133 3.3133 3.8575 3.8575 5.6544 5.6544 6.1103 6.1103 6.1821 6.1821 6.2148 6.2148 6.2317 6.2317 7.8056 7.8056 8.0763 8.0763 8.7337 8.7337 8.7727 8.7727 8.9211 8.9211 k = 0.0538 0.0931-0.0000 ( 5423 PWs) bands (ev): -19.8611 -19.8611 -19.8324 -19.8324 -6.6427 -6.6427 -6.5376 -6.5376 -4.7754 -4.7754 -4.7137 -4.7137 -4.6371 -4.6371 -4.5086 -4.5086 -4.2361 -4.2361 -0.5341 -0.5341 -0.4523 -0.4523 0.1591 0.1591 2.6051 2.6051 2.6853 2.6853 3.3196 3.3196 3.8145 3.8145 5.6119 5.6119 6.1378 6.1378 6.1926 6.1926 6.2190 6.2190 6.2385 6.2385 7.8671 7.8671 8.0788 8.0788 8.6955 8.6955 8.7277 8.7277 9.0344 9.0344 k = 0.0430 0.0745-0.0000 ( 5427 PWs) bands (ev): -19.8613 -19.8613 -19.8322 -19.8322 -6.6429 -6.6429 -6.5354 -6.5354 -4.7728 -4.7728 -4.6911 -4.6911 -4.6371 -4.6371 -4.5065 -4.5065 -4.2719 -4.2719 -0.5271 -0.5271 -0.4520 -0.4520 0.1540 0.1540 2.6250 2.6250 2.6868 2.6868 3.3249 3.3249 3.7787 3.7787 5.5753 5.5753 6.1599 6.1599 6.2017 6.2017 6.2206 6.2206 6.2481 6.2481 7.9176 7.9176 8.0848 8.0848 8.6629 8.6629 8.6906 8.6906 9.1486 9.1486 k = 0.0323 0.0559-0.0000 ( 5433 PWs) bands (ev): -19.8614 -19.8614 -19.8320 -19.8320 -6.6430 -6.6430 -6.5337 -6.5337 -4.7713 -4.7713 -4.6715 -4.6715 -4.6356 -4.6356 -4.5030 -4.5030 -4.3048 -4.3048 -0.5230 -0.5230 -0.4503 -0.4503 0.1499 0.1499 2.6394 2.6394 2.6896 2.6896 3.3291 3.3291 3.7506 3.7506 5.5458 5.5458 6.1762 6.1762 6.2090 6.2090 6.2210 6.2210 6.2585 6.2585 7.9549 7.9549 8.0945 8.0945 8.6365 8.6365 8.6620 8.6620 9.2589 9.2589 k = 0.0215 0.0372-0.0000 ( 5445 PWs) bands (ev): -19.8615 -19.8615 -19.8319 -19.8319 -6.6432 -6.6432 -6.5324 -6.5324 -4.7703 -4.7703 -4.6584 -4.6584 -4.6315 -4.6315 -4.4980 -4.4980 -4.3328 -4.3328 -0.5209 -0.5209 -0.4480 -0.4480 0.1470 0.1470 2.6482 2.6482 2.6933 2.6933 3.3321 3.3321 3.7303 3.7303 5.5241 5.5241 6.1873 6.1873 6.2141 6.2141 6.2209 6.2209 6.2678 6.2678 7.9785 7.9785 8.1062 8.1062 8.6170 8.6170 8.6417 8.6417 9.3570 9.3570 k = 0.0108 0.0186-0.0000 ( 5447 PWs) bands (ev): -19.8616 -19.8616 -19.8318 -19.8318 -6.6432 -6.6432 -6.5317 -6.5317 -4.7698 -4.7698 -4.6528 -4.6528 -4.6259 -4.6259 -4.4928 -4.4928 -4.3528 -4.3528 -0.5200 -0.5200 -0.4462 -0.4462 0.1453 0.1453 2.6526 2.6526 2.6967 2.6967 3.3340 3.3340 3.7180 3.7180 5.5109 5.5109 6.1938 6.1938 6.2166 6.2166 6.2211 6.2211 6.2741 6.2741 7.9907 7.9907 8.1157 8.1157 8.6050 8.6050 8.6297 8.6297 9.4288 9.4288 k = 0.0000 0.0000 0.0000 ( 5455 PWs) bands (ev): -19.8616 -19.8616 -19.8318 -19.8318 -6.6432 -6.6432 -6.5314 -6.5314 -4.7696 -4.7696 -4.6514 -4.6514 -4.6233 -4.6233 -4.4905 -4.4905 -4.3603 -4.3603 -0.5198 -0.5198 -0.4456 -0.4456 0.1447 0.1447 2.6538 2.6538 2.6980 2.6980 3.3346 3.3346 3.7139 3.7139 5.5064 5.5064 6.1960 6.1960 6.2171 6.2171 6.2214 6.2214 6.2763 6.2763 7.9945 7.9945 8.1194 8.1194 8.6010 8.6010 8.6257 8.6257 9.4561 9.4561 k = 0.0000 0.0000 0.0000 ( 5455 PWs) bands (ev): -19.8616 -19.8616 -19.8318 -19.8318 -6.6432 -6.6432 -6.5314 -6.5314 -4.7696 -4.7696 -4.6514 -4.6514 -4.6233 -4.6233 -4.4905 -4.4905 -4.3603 -4.3603 -0.5198 -0.5198 -0.4456 -0.4456 0.1447 0.1447 2.6538 2.6538 2.6980 2.6980 3.3346 3.3346 3.7139 3.7139 5.5064 5.5064 6.1960 6.1960 6.2171 6.2171 6.2214 6.2214 6.2763 6.2763 7.9945 7.9945 8.1194 8.1194 8.6010 8.6010 8.6257 8.6257 9.4561 9.4561 k = 0.0000 0.0000 0.0212 ( 5443 PWs) bands (ev): -19.8616 -19.8616 -19.8318 -19.8318 -6.6432 -6.6432 -6.5315 -6.5315 -4.7694 -4.7694 -4.6516 -4.6516 -4.6232 -4.6232 -4.4930 -4.4930 -4.3565 -4.3565 -0.5187 -0.5187 -0.4446 -0.4446 0.1364 0.1364 2.6501 2.6501 2.6939 2.6939 3.3448 3.3448 3.7159 3.7159 5.5081 5.5081 6.0955 6.0955 6.1351 6.1351 6.3288 6.3288 6.3653 6.3653 7.9687 7.9687 8.0853 8.0853 8.6377 8.6377 8.6544 8.6544 9.4575 9.4575 k = 0.0000 0.0000 0.0424 ( 5431 PWs) bands (ev): -19.8615 -19.8615 -19.8318 -19.8318 -6.6432 -6.6432 -6.5319 -6.5319 -4.7689 -4.7689 -4.6523 -4.6523 -4.6231 -4.6231 -4.5000 -4.5000 -4.3459 -4.3459 -0.5156 -0.5156 -0.4417 -0.4417 0.1119 0.1119 2.6389 2.6389 2.6817 2.6817 3.3750 3.3750 3.7218 3.7218 5.5130 5.5130 5.9905 5.9905 6.0366 6.0366 6.4545 6.4545 6.4849 6.4849 7.9020 7.9020 8.0032 8.0032 8.7277 8.7277 8.7296 8.7296 9.4618 9.4618 k = 0.0000 0.0000 0.0635 ( 5425 PWs) bands (ev): -19.8614 -19.8614 -19.8319 -19.8319 -6.6430 -6.6430 -6.5325 -6.5325 -4.7679 -4.7679 -4.6533 -4.6533 -4.6229 -4.6229 -4.5099 -4.5099 -4.3299 -4.3299 -0.5103 -0.5103 -0.4369 -0.4369 0.0721 0.0721 2.6204 2.6204 2.6615 2.6615 3.4244 3.4244 3.7316 3.7316 5.5212 5.5212 5.8926 5.8926 5.9442 5.9442 6.5868 6.5868 6.6122 6.6122 7.8126 7.8126 7.9002 7.9002 8.8334 8.8334 8.8439 8.8439 9.4689 9.4689 k = 0.0000 0.0000 0.0847 ( 5413 PWs) bands (ev): -19.8612 -19.8612 -19.8319 -19.8319 -6.6429 -6.6429 -6.5334 -6.5334 -4.7666 -4.7666 -4.6548 -4.6548 -4.6227 -4.6227 -4.5213 -4.5213 -4.3099 -4.3099 -0.5029 -0.5029 -0.4302 -0.4302 0.0184 0.0184 2.5946 2.5946 2.6335 2.6335 3.4915 3.4915 3.7453 3.7453 5.5325 5.5325 5.8020 5.8020 5.8589 5.8589 6.7252 6.7252 6.7457 6.7457 7.7126 7.7126 7.7893 7.7893 8.9536 8.9536 8.9731 8.9731 9.4789 9.4789 k = 0.0000 0.0000 0.1059 ( 5413 PWs) bands (ev): -19.8610 -19.8610 -19.8320 -19.8320 -6.6427 -6.6427 -6.5345 -6.5345 -4.7648 -4.7648 -4.6567 -4.6567 -4.6223 -4.6223 -4.5333 -4.5333 -4.2867 -4.2867 -0.4934 -0.4934 -0.4215 -0.4215 -0.0476 -0.0476 2.5618 2.5618 2.5981 2.5981 3.5747 3.5747 3.7629 3.7629 5.5469 5.5469 5.7189 5.7189 5.7809 5.7809 6.8693 6.8693 6.8845 6.8845 7.6089 7.6089 7.6760 7.6760 9.0838 9.0838 9.1100 9.1100 9.4917 9.4917 k = 0.0000 0.0000 0.1271 ( 5407 PWs) bands (ev): -19.8607 -19.8607 -19.8321 -19.8321 -6.6424 -6.6424 -6.5359 -6.5359 -4.7628 -4.7628 -4.6590 -4.6590 -4.6220 -4.6220 -4.5455 -4.5455 -4.2609 -4.2609 -0.4817 -0.4817 -0.4109 -0.4109 -0.1241 -0.1241 2.5222 2.5222 2.5557 2.5557 3.6721 3.6721 3.7842 3.7842 5.5640 5.5640 5.6434 5.6434 5.7101 5.7101 7.0188 7.0188 7.0269 7.0269 7.5060 7.5060 7.5626 7.5626 9.2209 9.2209 9.2519 9.2519 9.5074 9.5074 k = 0.0000 0.0000 0.1483 ( 5407 PWs) bands (ev): -19.8603 -19.8603 -19.8322 -19.8322 -6.6421 -6.6421 -6.5375 -6.5375 -4.7604 -4.7604 -4.6616 -4.6616 -4.6216 -4.6216 -4.5576 -4.5576 -4.2328 -4.2328 -0.4680 -0.4680 -0.3983 -0.3983 -0.2093 -0.2093 2.4762 2.4762 2.5067 2.5067 3.7818 3.7818 3.8092 3.8092 5.5725 5.5725 5.5866 5.5866 5.6465 5.6465 7.1652 7.1652 7.1734 7.1734 7.4127 7.4127 7.4504 7.4504 9.3628 9.3628 9.3976 9.3976 9.5260 9.5260 k = 0.0000 0.0000 0.1694 ( 5407 PWs) bands (ev): -19.8599 -19.8599 -19.8324 -19.8324 -6.6418 -6.6418 -6.5393 -6.5393 -4.7576 -4.7576 -4.6645 -4.6645 -4.6211 -4.6211 -4.5695 -4.5695 -4.2024 -4.2024 -0.4521 -0.4521 -0.3837 -0.3837 -0.3016 -0.3016 2.4243 2.4243 2.4517 2.4517 3.8379 3.8379 3.9020 3.9020 5.5133 5.5133 5.5897 5.5897 5.6072 5.6072 7.2314 7.2314 7.3327 7.3327 7.3400 7.3400 7.3977 7.3977 9.5086 9.5086 9.5463 9.5463 9.5474 9.5474 k = 0.0000 0.0000 0.1906 ( 5407 PWs) bands (ev): -19.8595 -19.8595 -19.8325 -19.8325 -6.6414 -6.6414 -6.5412 -6.5412 -4.7545 -4.7545 -4.6677 -4.6677 -4.6207 -4.6207 -4.5809 -4.5809 -4.1698 -4.1698 -0.4340 -0.4340 -0.3997 -0.3997 -0.3672 -0.3672 2.3669 2.3669 2.3913 2.3913 3.8701 3.8701 4.0311 4.0311 5.4593 5.4593 5.5396 5.5396 5.6320 5.6320 7.1604 7.1604 7.2318 7.2318 7.4964 7.4964 7.5264 7.5264 9.5716 9.5716 9.6574 9.6574 9.6975 9.6975 k = 0.0000 0.0000 0.2118 ( 5407 PWs) bands (ev): -19.8590 -19.8590 -19.8327 -19.8327 -6.6409 -6.6409 -6.5434 -6.5434 -4.7511 -4.7511 -4.6711 -4.6711 -4.6202 -4.6202 -4.5920 -4.5920 -4.1350 -4.1350 -0.5023 -0.5023 -0.4138 -0.4138 -0.3486 -0.3486 2.3046 2.3046 2.3259 2.3259 3.9056 3.9056 4.1672 4.1672 5.4120 5.4120 5.4957 5.4957 5.6593 5.6593 7.0658 7.0658 7.1261 7.1261 7.6640 7.6640 7.6853 7.6853 9.5987 9.5987 9.8087 9.8087 9.8506 9.8506 k = 0.0000 0.0000 0.2330 ( 5377 PWs) bands (ev): -19.8585 -19.8585 -19.8329 -19.8329 -6.6404 -6.6404 -6.5458 -6.5458 -4.7475 -4.7475 -4.6747 -4.6747 -4.6198 -4.6198 -4.6026 -4.6026 -4.0981 -4.0981 -0.6083 -0.6083 -0.3914 -0.3914 -0.3281 -0.3281 2.2378 2.2378 2.2564 2.2564 3.9445 3.9445 4.3090 4.3090 5.3711 5.3711 5.4578 5.4578 5.6890 5.6890 6.9695 6.9695 7.0230 7.0230 7.8354 7.8354 7.8522 7.8522 9.6285 9.6285 9.9618 9.9618 10.0053 10.0053 k = 0.0000 0.0000 0.2542 ( 5377 PWs) bands (ev): -19.8579 -19.8579 -19.8331 -19.8331 -6.6398 -6.6398 -6.5484 -6.5484 -4.7435 -4.7435 -4.6785 -4.6785 -4.6194 -4.6194 -4.6128 -4.6128 -4.0590 -4.0590 -0.7168 -0.7168 -0.3669 -0.3669 -0.3054 -0.3054 2.1672 2.1672 2.1831 2.1831 3.9865 3.9865 4.4546 4.4546 5.3363 5.3363 5.4255 5.4255 5.7213 5.7213 6.8746 6.8746 6.9226 6.9226 8.0100 8.0100 8.0240 8.0240 9.6613 9.6613 10.1162 10.1162 10.1611 10.1611 k = 0.0000 0.0000 0.2753 ( 5377 PWs) bands (ev): -19.8573 -19.8573 -19.8334 -19.8334 -6.6392 -6.6392 -6.5511 -6.5511 -4.7393 -4.7393 -4.6824 -4.6824 -4.6226 -4.6226 -4.6191 -4.6191 -4.0177 -4.0177 -0.8271 -0.8271 -0.3401 -0.3401 -0.2808 -0.2808 2.0933 2.0933 2.1068 2.1068 4.0315 4.0315 4.6020 4.6020 5.3074 5.3074 5.3984 5.3984 5.7568 5.7568 6.7819 6.7819 6.8251 6.8251 8.1874 8.1874 8.1994 8.1994 9.6968 9.6968 10.2710 10.2710 10.3173 10.3173 k = 0.0000 0.0000 0.2965 ( 5389 PWs) bands (ev): -19.8567 -19.8567 -19.8336 -19.8336 -6.6385 -6.6385 -6.5539 -6.5539 -4.7349 -4.7349 -4.6863 -4.6863 -4.6319 -4.6319 -4.6189 -4.6189 -3.9742 -3.9742 -0.9386 -0.9386 -0.3112 -0.3112 -0.2540 -0.2540 2.0166 2.0166 2.0279 2.0279 4.0794 4.0794 4.7491 4.7491 5.2840 5.2840 5.3763 5.3763 5.7964 5.7964 6.6917 6.6917 6.7304 6.7304 8.3673 8.3673 8.3777 8.3777 9.7352 9.7352 10.4247 10.4247 10.4733 10.4733 k = 0.0000 0.0000 0.3177 ( 5395 PWs) bands (ev): -19.8561 -19.8561 -19.8339 -19.8339 -6.6377 -6.6377 -6.5568 -6.5568 -4.7303 -4.7303 -4.6903 -4.6903 -4.6408 -4.6408 -4.6187 -4.6187 -3.9284 -3.9284 -1.0506 -1.0506 -0.2801 -0.2801 -0.2252 -0.2252 1.9376 1.9376 1.9471 1.9471 4.1299 4.1299 4.8924 4.8924 5.2661 5.2661 5.3586 5.3586 5.8421 5.8421 6.6044 6.6044 6.6387 6.6387 8.5491 8.5491 8.5583 8.5583 9.7763 9.7763 10.5643 10.5643 10.6149 10.6149 k = 0.0000 0.0000 0.3389 ( 5395 PWs) bands (ev): -19.8554 -19.8554 -19.8343 -19.8343 -6.6368 -6.6368 -6.5599 -6.5599 -4.7256 -4.7256 -4.6943 -4.6943 -4.6493 -4.6493 -4.6187 -4.6187 -3.8804 -3.8804 -1.1629 -1.1629 -0.2468 -0.2468 -0.1942 -0.1942 1.8569 1.8569 1.8647 1.8647 4.1829 4.1829 5.0274 5.0274 5.2540 5.2540 5.3453 5.3453 5.8969 5.8969 6.5199 6.5199 6.5499 6.5499 8.7322 8.7322 8.7404 8.7404 9.8203 9.8203 10.6274 10.6274 10.7083 10.7083 k = 0.0000 0.0000 0.3600 ( 5419 PWs) bands (ev): -19.8547 -19.8547 -19.8346 -19.8346 -6.6359 -6.6359 -6.5631 -6.5631 -4.7206 -4.7206 -4.6982 -4.6982 -4.6574 -4.6574 -4.6189 -4.6189 -3.8301 -3.8301 -1.2749 -1.2749 -0.2112 -0.2112 -0.1611 -0.1611 1.7748 1.7748 1.7812 1.7812 4.2383 4.2383 5.1456 5.1456 5.2506 5.2506 5.3359 5.3359 5.9648 5.9648 6.4384 6.4384 6.4641 6.4641 8.9159 8.9159 8.9234 8.9234 9.8672 9.8672 10.6717 10.6717 10.7511 10.7511 k = 0.0000 0.0000 0.3812 ( 5413 PWs) bands (ev): -19.8539 -19.8539 -19.8350 -19.8350 -6.6349 -6.6349 -6.5663 -6.5663 -4.7156 -4.7156 -4.7019 -4.7019 -4.6650 -4.6650 -4.6191 -4.6191 -3.7774 -3.7774 -1.3864 -1.3864 -0.1735 -0.1735 -0.1258 -0.1258 1.6917 1.6917 1.6971 1.6971 4.2957 4.2957 5.2140 5.2140 5.2831 5.2831 5.3303 5.3303 6.0506 6.0506 6.3598 6.3598 6.3813 6.3813 9.0994 9.0994 9.1063 9.1063 9.9168 9.9168 10.7182 10.7182 10.7980 10.7980 k = 0.0000 0.0000 0.4024 ( 5407 PWs) bands (ev): -19.8532 -19.8532 -19.8354 -19.8354 -6.6338 -6.6338 -6.5696 -6.5696 -4.7105 -4.7105 -4.7056 -4.7056 -4.6722 -4.6722 -4.6196 -4.6196 -3.7224 -3.7224 -1.4971 -1.4971 -0.1335 -0.1335 -0.0884 -0.0884 1.6081 1.6081 1.6127 1.6127 4.3550 4.3550 5.2251 5.2251 5.3282 5.3282 5.3548 5.3548 6.1576 6.1576 6.2843 6.2843 6.3014 6.3014 9.2815 9.2815 9.2880 9.2880 9.9694 9.9694 10.7692 10.7692 10.8496 10.8496 k = 0.0000 0.0000 0.4236 ( 5407 PWs) bands (ev): -19.8524 -19.8524 -19.8358 -19.8358 -6.6327 -6.6327 -6.5729 -6.5729 -4.7090 -4.7090 -4.7053 -4.7053 -4.6790 -4.6790 -4.6203 -4.6203 -3.6651 -3.6651 -1.6068 -1.6068 -0.0913 -0.0913 -0.0487 -0.0487 1.5243 1.5243 1.5284 1.5284 4.4159 4.4159 5.2300 5.2300 5.3295 5.3295 5.4132 5.4132 6.2117 6.2117 6.2245 6.2245 6.2862 6.2862 9.4608 9.4608 9.4671 9.4671 10.0248 10.0248 10.8258 10.8258 10.9068 10.9068 k = 0.0000 0.0000 0.4448 ( 5412 PWs) bands (ev): -19.8516 -19.8516 -19.8363 -19.8363 -6.6314 -6.6314 -6.5762 -6.5762 -4.7123 -4.7123 -4.7000 -4.7000 -4.6853 -4.6853 -4.6212 -4.6212 -3.6054 -3.6054 -1.7153 -1.7153 -0.0469 -0.0469 -0.0069 -0.0069 1.4406 1.4406 1.4443 1.4443 4.4782 4.4782 5.2367 5.2367 5.3340 5.3340 5.4524 5.4524 6.1422 6.1422 6.1506 6.1506 6.4337 6.4337 9.6357 9.6357 9.6419 9.6419 10.0834 10.0834 10.8462 10.8462 10.8894 10.8894 k = 0.0000 0.0000 0.4659 ( 5412 PWs) bands (ev): -19.8508 -19.8508 -19.8367 -19.8367 -6.6300 -6.6300 -6.5795 -6.5795 -4.7152 -4.7152 -4.6948 -4.6948 -4.6912 -4.6912 -4.6223 -4.6223 -3.5434 -3.5434 -1.8224 -1.8224 -0.0002 -0.0002 0.0372 0.0372 1.3572 1.3572 1.3609 1.3609 4.5416 4.5416 5.2459 5.2459 5.3416 5.3416 5.4747 5.4747 6.0757 6.0757 6.0797 6.0797 6.5961 6.5961 9.8040 9.8040 9.8102 9.8102 10.1452 10.1452 10.6584 10.6584 10.9616 10.9616 k = 0.0000 0.0000 0.4871 ( 5418 PWs) bands (ev): -19.8500 -19.8500 -19.8372 -19.8372 -6.6285 -6.6285 -6.5829 -6.5829 -4.7179 -4.7179 -4.6967 -4.6967 -4.6896 -4.6896 -4.6237 -4.6237 -3.4790 -3.4790 -1.9279 -1.9279 0.0486 0.0486 0.0835 0.0835 1.2744 1.2744 1.2783 1.2783 4.6059 4.6059 5.2577 5.2577 5.3521 5.3521 5.4835 5.4835 6.0118 6.0118 6.0122 6.0122 6.7698 6.7698 9.9627 9.9627 9.9696 9.9696 10.2108 10.2108 10.4569 10.4569 11.0440 11.0440 k = 0.0000 0.0000 0.5083 ( 5418 PWs) bands (ev): -19.8492 -19.8492 -19.8378 -19.8378 -6.6270 -6.6270 -6.5861 -6.5861 -4.7203 -4.7203 -4.7017 -4.7017 -4.6844 -4.6844 -4.6253 -4.6253 -3.4122 -3.4122 -2.0318 -2.0318 0.0997 0.0997 0.1320 0.1320 1.1925 1.1925 1.1968 1.1968 4.6707 4.6707 5.2718 5.2718 5.3654 5.3654 5.4816 5.4816 5.9468 5.9468 5.9516 5.9516 6.9519 6.9519 10.1085 10.1085 10.1176 10.1176 10.2495 10.2495 10.2812 10.2812 11.1360 11.1360 k = 0.0000 0.0000 0.5295 ( 5418 PWs) bands (ev): -19.8484 -19.8484 -19.8383 -19.8383 -6.6253 -6.6253 -6.5894 -6.5894 -4.7223 -4.7223 -4.7062 -4.7062 -4.6793 -4.6793 -4.6271 -4.6271 -3.3430 -3.3430 -2.1339 -2.1339 0.1530 0.1530 0.1828 0.1828 1.1116 1.1116 1.1165 1.1165 4.7358 4.7358 5.2875 5.2875 5.3816 5.3816 5.4715 5.4715 5.8848 5.8848 5.8940 5.8940 7.1405 7.1405 10.0394 10.0394 10.2372 10.2372 10.2520 10.2520 10.3582 10.3582 11.1612 11.1612 k = 0.0000 0.0000 0.5507 ( 5394 PWs) bands (ev): -19.8476 -19.8476 -19.8389 -19.8389 -6.6234 -6.6234 -6.5926 -6.5926 -4.7240 -4.7240 -4.7103 -4.7103 -4.6743 -4.6743 -4.6293 -4.6293 -3.2714 -3.2714 -2.2342 -2.2342 0.2085 0.2085 0.2358 0.2358 1.0319 1.0319 1.0376 1.0376 4.8007 4.8007 5.3030 5.3030 5.4006 5.4006 5.4562 5.4562 5.8257 5.8257 5.8393 5.8393 7.3340 7.3340 9.8277 9.8277 10.3461 10.3461 10.3716 10.3716 10.4435 10.4435 11.1276 11.1276 k = 0.0000 0.0000 0.5718 ( 5382 PWs) bands (ev): -19.8468 -19.8468 -19.8395 -19.8395 -6.6215 -6.6215 -6.5957 -6.5957 -4.7252 -4.7252 -4.7140 -4.7140 -4.6694 -4.6694 -4.6317 -4.6317 -3.1975 -3.1975 -2.3326 -2.3326 0.2662 0.2662 0.2910 0.2910 0.9535 0.9535 0.9602 0.9602 4.8651 4.8651 5.3145 5.3145 5.4222 5.4222 5.4408 5.4408 5.7697 5.7697 5.7875 5.7875 7.5315 7.5315 9.6153 9.6153 10.4384 10.4384 10.4768 10.4768 10.5332 10.5332 11.0887 11.0887 k = 0.0000 0.0000 0.5930 ( 5394 PWs) bands (ev): -19.8460 -19.8460 -19.8401 -19.8401 -6.6195 -6.6195 -6.5988 -6.5988 -4.7261 -4.7261 -4.7172 -4.7172 -4.6647 -4.6647 -4.6343 -4.6343 -3.1213 -3.1213 -2.4289 -2.4289 0.3260 0.3260 0.3485 0.3485 0.8766 0.8766 0.8845 0.8845 4.9286 4.9286 5.3136 5.3136 5.4345 5.4345 5.4465 5.4465 5.7166 5.7166 5.7385 5.7385 7.7322 7.7322 9.4028 9.4028 10.5226 10.5226 10.5688 10.5688 10.6201 10.6201 11.0465 11.0465 k = 0.0000 0.0000 0.6142 ( 5406 PWs) bands (ev): -19.8452 -19.8452 -19.8408 -19.8408 -6.6173 -6.6173 -6.6017 -6.6017 -4.7266 -4.7266 -4.7199 -4.7199 -4.6601 -4.6601 -4.6373 -4.6373 -3.0427 -3.0427 -2.5232 -2.5232 0.3879 0.3879 0.4081 0.4081 0.8013 0.8013 0.8105 0.8105 4.9907 4.9907 5.2935 5.2935 5.4446 5.4446 5.4736 5.4736 5.6665 5.6665 5.6924 5.6924 7.9355 7.9355 9.1904 9.1904 10.6041 10.6041 10.6499 10.6499 10.7003 10.7003 11.0014 11.0014 k = 0.0000 0.0000 0.6354 ( 5382 PWs) bands (ev): -19.8444 -19.8444 -19.8415 -19.8415 -6.6150 -6.6150 -6.6046 -6.6046 -4.7266 -4.7266 -4.7221 -4.7221 -4.6557 -4.6557 -4.6405 -4.6405 -2.9617 -2.9617 -2.6153 -2.6153 0.4519 0.4519 0.4700 0.4700 0.7277 0.7277 0.7384 0.7384 5.0510 5.0510 5.2582 5.2582 5.4680 5.4680 5.5033 5.5033 5.6195 5.6195 5.6491 5.6491 8.1410 8.1410 8.9785 8.9785 10.6849 10.6849 10.7220 10.7220 10.7737 10.7737 10.9532 10.9532 k = 0.0000 0.0000 0.6566 ( 5382 PWs) bands (ev): -19.8437 -19.8437 -19.8422 -19.8422 -6.6126 -6.6126 -6.6074 -6.6074 -4.7262 -4.7262 -4.7239 -4.7239 -4.6516 -4.6516 -4.6439 -4.6439 -2.8785 -2.8785 -2.7053 -2.7053 0.5179 0.5179 0.5340 0.5340 0.6559 0.6559 0.6682 0.6682 5.1088 5.1088 5.2137 5.2137 5.4992 5.4992 5.5357 5.5357 5.5757 5.5757 5.6086 5.6086 8.3484 8.3484 8.7674 8.7674 10.7651 10.7651 10.7872 10.7872 10.8421 10.8421 10.9018 10.9018 k = 0.0000 0.0000 0.6777 ( 5394 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6100 -6.6100 -6.6100 -6.6100 -4.7253 -4.7253 -4.7253 -4.7253 -4.6476 -4.6476 -4.6476 -4.6476 -2.7930 -2.7930 -2.7930 -2.7930 0.5859 0.5859 0.5859 0.5859 0.6001 0.6001 0.6001 0.6001 5.1634 5.1634 5.1634 5.1634 5.5355 5.5355 5.5355 5.5355 5.5707 5.5707 5.5707 5.5707 8.5572 8.5572 8.5572 8.5572 10.8427 10.8427 10.8427 10.8427 10.8467 10.8467 10.8467 10.8467 k = 0.0000 0.0000 0.6777 ( 5394 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6100 -6.6100 -6.6100 -6.6100 -4.7253 -4.7253 -4.7253 -4.7253 -4.6476 -4.6476 -4.6476 -4.6476 -2.7930 -2.7930 -2.7930 -2.7930 0.5859 0.5859 0.5859 0.5859 0.6001 0.6001 0.6001 0.6001 5.1634 5.1634 5.1634 5.1634 5.5355 5.5355 5.5355 5.5355 5.5707 5.5707 5.5707 5.5707 8.5572 8.5572 8.5572 8.5572 10.8427 10.8427 10.8427 10.8427 10.8467 10.8467 10.8467 10.8467 k = 0.0185 0.0107 0.6777 ( 5390 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6101 -6.6101 -6.6101 -6.6101 -4.7261 -4.7261 -4.7261 -4.7261 -4.6470 -4.6470 -4.6470 -4.6470 -2.7926 -2.7926 -2.7926 -2.7926 0.5861 0.5861 0.5861 0.5861 0.6003 0.6003 0.6003 0.6003 5.1641 5.1641 5.1641 5.1641 5.5348 5.5348 5.5348 5.5348 5.5707 5.5707 5.5707 5.5707 8.5587 8.5587 8.5587 8.5587 10.7336 10.7336 10.7336 10.7336 10.8619 10.8619 10.8619 10.8619 k = 0.0370 0.0214 0.6777 ( 5394 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6103 -6.6103 -6.6103 -6.6103 -4.7283 -4.7283 -4.7283 -4.7283 -4.6453 -4.6453 -4.6453 -4.6453 -2.7914 -2.7914 -2.7914 -2.7914 0.5864 0.5864 0.5864 0.5864 0.6012 0.6012 0.6012 0.6012 5.1663 5.1663 5.1663 5.1663 5.5326 5.5326 5.5326 5.5326 5.5709 5.5709 5.5709 5.5709 8.5631 8.5631 8.5631 8.5631 10.6040 10.6040 10.6040 10.6040 10.8607 10.8607 10.8607 10.8607 k = 0.0556 0.0321 0.6777 ( 5386 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6106 -6.6106 -6.6106 -6.6106 -4.7319 -4.7319 -4.7319 -4.7319 -4.6427 -4.6427 -4.6427 -4.6427 -2.7895 -2.7895 -2.7895 -2.7895 0.5869 0.5869 0.5869 0.5869 0.6028 0.6028 0.6028 0.6028 5.1697 5.1697 5.1697 5.1697 5.5291 5.5291 5.5291 5.5291 5.5716 5.5716 5.5716 5.5716 8.5703 8.5703 8.5703 8.5703 10.4717 10.4717 10.4717 10.4717 10.8569 10.8569 10.8569 10.8569 k = 0.0741 0.0428 0.6777 ( 5402 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6110 -6.6110 -6.6110 -6.6110 -4.7364 -4.7364 -4.7364 -4.7364 -4.6394 -4.6394 -4.6394 -4.6394 -2.7867 -2.7867 -2.7867 -2.7867 0.5873 0.5873 0.5873 0.5873 0.6053 0.6053 0.6053 0.6053 5.1737 5.1737 5.1737 5.1737 5.5245 5.5245 5.5245 5.5245 5.5732 5.5732 5.5732 5.5732 8.5802 8.5802 8.5802 8.5802 10.3393 10.3393 10.3393 10.3393 10.8496 10.8496 10.8496 10.8496 k = 0.0926 0.0535 0.6777 ( 5412 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6116 -6.6116 -6.6116 -6.6116 -4.7417 -4.7417 -4.7417 -4.7417 -4.6358 -4.6358 -4.6358 -4.6358 -2.7833 -2.7833 -2.7833 -2.7833 0.5875 0.5875 0.5875 0.5875 0.6087 0.6087 0.6087 0.6087 5.1777 5.1777 5.1777 5.1777 5.5196 5.5196 5.5196 5.5196 5.5760 5.5760 5.5760 5.5760 8.5924 8.5924 8.5924 8.5924 10.2080 10.2080 10.2080 10.2080 10.8372 10.8372 10.8372 10.8372 k = 0.1111 0.0642 0.6777 ( 5416 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6122 -6.6122 -6.6122 -6.6122 -4.7475 -4.7475 -4.7475 -4.7475 -4.6321 -4.6321 -4.6321 -4.6321 -2.7791 -2.7791 -2.7791 -2.7791 0.5874 0.5874 0.5874 0.5874 0.6130 0.6130 0.6130 0.6130 5.1807 5.1807 5.1807 5.1807 5.5156 5.5156 5.5156 5.5156 5.5798 5.5798 5.5798 5.5798 8.6068 8.6068 8.6068 8.6068 10.0786 10.0786 10.0786 10.0786 10.8177 10.8177 10.8177 10.8177 k = 0.1296 0.0748 0.6777 ( 5408 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6130 -6.6130 -6.6130 -6.6130 -4.7536 -4.7536 -4.7536 -4.7536 -4.6283 -4.6283 -4.6283 -4.6283 -2.7742 -2.7742 -2.7742 -2.7742 0.5870 0.5870 0.5870 0.5870 0.6182 0.6182 0.6182 0.6182 5.1817 5.1817 5.1817 5.1817 5.5139 5.5139 5.5139 5.5139 5.5846 5.5846 5.5846 5.5846 8.6230 8.6230 8.6230 8.6230 9.9518 9.9518 9.9518 9.9518 10.7891 10.7891 10.7891 10.7891 k = 0.1481 0.0855 0.6777 ( 5402 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6138 -6.6138 -6.6138 -6.6138 -4.7598 -4.7598 -4.7598 -4.7598 -4.6246 -4.6246 -4.6246 -4.6246 -2.7687 -2.7687 -2.7687 -2.7687 0.5863 0.5863 0.5863 0.5863 0.6241 0.6241 0.6241 0.6241 5.1794 5.1794 5.1794 5.1794 5.5161 5.5161 5.5161 5.5161 5.5906 5.5906 5.5906 5.5906 8.6407 8.6407 8.6407 8.6407 9.8282 9.8282 9.8282 9.8282 10.7496 10.7496 10.7496 10.7496 k = 0.1667 0.0962 0.6777 ( 5400 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6147 -6.6147 -6.6147 -6.6147 -4.7661 -4.7661 -4.7661 -4.7661 -4.6212 -4.6212 -4.6212 -4.6212 -2.7626 -2.7626 -2.7626 -2.7626 0.5853 0.5853 0.5853 0.5853 0.6307 0.6307 0.6307 0.6307 5.1733 5.1733 5.1733 5.1733 5.5230 5.5230 5.5230 5.5230 5.5976 5.5976 5.5976 5.5976 8.6596 8.6596 8.6596 8.6596 9.7082 9.7082 9.7082 9.7082 10.6980 10.6980 10.6980 10.6980 k = 0.1852 0.1069 0.6777 ( 5402 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6156 -6.6156 -6.6156 -6.6156 -4.7724 -4.7724 -4.7724 -4.7724 -4.6180 -4.6180 -4.6180 -4.6180 -2.7560 -2.7560 -2.7560 -2.7560 0.5840 0.5840 0.5840 0.5840 0.6378 0.6378 0.6378 0.6378 5.1629 5.1629 5.1629 5.1629 5.5352 5.5352 5.5352 5.5352 5.6059 5.6059 5.6059 5.6059 8.6794 8.6794 8.6794 8.6794 9.5922 9.5922 9.5922 9.5922 10.6341 10.6341 10.6341 10.6341 k = 0.2037 0.1176 0.6777 ( 5400 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6167 -6.6167 -6.6167 -6.6167 -4.7786 -4.7786 -4.7786 -4.7786 -4.6151 -4.6151 -4.6151 -4.6151 -2.7490 -2.7490 -2.7490 -2.7490 0.5824 0.5824 0.5824 0.5824 0.6453 0.6453 0.6453 0.6453 5.1486 5.1486 5.1486 5.1486 5.5518 5.5518 5.5519 5.5519 5.6160 5.6160 5.6160 5.6160 8.6997 8.6997 8.6997 8.6997 9.4807 9.4807 9.4807 9.4807 10.5586 10.5586 10.5586 10.5586 k = 0.2222 0.1283 0.6777 ( 5404 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6177 -6.6177 -6.6177 -6.6177 -4.7846 -4.7846 -4.7846 -4.7846 -4.6125 -4.6125 -4.6125 -4.6125 -2.7415 -2.7415 -2.7415 -2.7415 0.5806 0.5806 0.5806 0.5806 0.6532 0.6532 0.6532 0.6532 5.1311 5.1311 5.1311 5.1311 5.5714 5.5714 5.5714 5.5714 5.6289 5.6289 5.6289 5.6289 8.7203 8.7203 8.7203 8.7203 9.3739 9.3739 9.3739 9.3739 10.4731 10.4731 10.4731 10.4731 k = 0.2407 0.1390 0.6777 ( 5400 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6188 -6.6188 -6.6188 -6.6188 -4.7904 -4.7904 -4.7904 -4.7904 -4.6103 -4.6103 -4.6103 -4.6103 -2.7339 -2.7339 -2.7339 -2.7339 0.5785 0.5785 0.5785 0.5785 0.6613 0.6613 0.6613 0.6613 5.1112 5.1112 5.1112 5.1112 5.5910 5.5910 5.5910 5.5910 5.6469 5.6469 5.6469 5.6469 8.7409 8.7409 8.7409 8.7409 9.2722 9.2722 9.2722 9.2722 10.3800 10.3800 10.3800 10.3800 k = 0.2593 0.1497 0.6777 ( 5404 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6198 -6.6198 -6.6198 -6.6198 -4.7959 -4.7959 -4.7959 -4.7959 -4.6084 -4.6084 -4.6084 -4.6084 -2.7260 -2.7260 -2.7260 -2.7260 0.5762 0.5762 0.5762 0.5762 0.6694 0.6694 0.6694 0.6694 5.0898 5.0898 5.0898 5.0898 5.6078 5.6078 5.6078 5.6078 5.6716 5.6716 5.6716 5.6716 8.7611 8.7611 8.7611 8.7611 9.1760 9.1760 9.1760 9.1760 10.2815 10.2815 10.2815 10.2815 k = 0.2778 0.1604 0.6777 ( 5396 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6209 -6.6209 -6.6209 -6.6209 -4.8011 -4.8011 -4.8011 -4.8011 -4.6068 -4.6068 -4.6068 -4.6068 -2.7180 -2.7180 -2.7180 -2.7180 0.5737 0.5737 0.5737 0.5737 0.6776 0.6776 0.6776 0.6776 5.0677 5.0677 5.0677 5.0677 5.6212 5.6212 5.6212 5.6212 5.7027 5.7027 5.7027 5.7027 8.7806 8.7806 8.7806 8.7806 9.0856 9.0856 9.0856 9.0856 10.1802 10.1802 10.1802 10.1802 k = 0.2963 0.1711 0.6777 ( 5396 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6219 -6.6219 -6.6219 -6.6219 -4.8060 -4.8060 -4.8060 -4.8060 -4.6055 -4.6055 -4.6055 -4.6055 -2.7101 -2.7101 -2.7101 -2.7101 0.5711 0.5711 0.5711 0.5711 0.6855 0.6855 0.6855 0.6855 5.0456 5.0456 5.0456 5.0456 5.6324 5.6324 5.6324 5.6324 5.7382 5.7382 5.7382 5.7382 8.7988 8.7988 8.7988 8.7988 9.0015 9.0015 9.0015 9.0015 10.0784 10.0784 10.0784 10.0784 k = 0.3148 0.1818 0.6777 ( 5392 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6229 -6.6229 -6.6229 -6.6229 -4.8105 -4.8105 -4.8105 -4.8105 -4.6045 -4.6045 -4.6045 -4.6045 -2.7024 -2.7024 -2.7024 -2.7024 0.5684 0.5684 0.5684 0.5684 0.6933 0.6933 0.6933 0.6933 5.0240 5.0240 5.0240 5.0240 5.6423 5.6423 5.6423 5.6423 5.7761 5.7761 5.7761 5.7761 8.8146 8.8146 8.8146 8.8146 8.9250 8.9250 8.9250 8.9250 9.9782 9.9782 9.9782 9.9782 k = 0.3333 0.1925 0.6777 ( 5404 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6238 -6.6238 -6.6238 -6.6238 -4.8147 -4.8147 -4.8147 -4.8147 -4.6037 -4.6037 -4.6037 -4.6037 -2.6949 -2.6949 -2.6949 -2.6949 0.5656 0.5656 0.5656 0.5656 0.7007 0.7007 0.7007 0.7007 5.0034 5.0034 5.0034 5.0034 5.6513 5.6513 5.6513 5.6513 5.8151 5.8151 5.8151 5.8151 8.8192 8.8192 8.8192 8.8192 8.8647 8.8647 8.8647 8.8647 9.8815 9.8815 9.8815 9.8815 k = 0.3519 0.2031 0.6777 ( 5416 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6247 -6.6247 -6.6247 -6.6247 -4.8184 -4.8184 -4.8184 -4.8184 -4.6031 -4.6031 -4.6031 -4.6031 -2.6878 -2.6878 -2.6878 -2.6878 0.5628 0.5628 0.5628 0.5628 0.7076 0.7076 0.7076 0.7076 4.9842 4.9842 4.9842 4.9842 5.6595 5.6595 5.6595 5.6595 5.8539 5.8539 5.8539 5.8539 8.7764 8.7764 8.7764 8.7764 8.8568 8.8568 8.8568 8.8568 9.7903 9.7903 9.7903 9.7903 k = 0.3704 0.2138 0.6777 ( 5408 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6255 -6.6255 -6.6255 -6.6255 -4.8218 -4.8218 -4.8218 -4.8218 -4.6027 -4.6027 -4.6027 -4.6027 -2.6813 -2.6813 -2.6813 -2.6813 0.5602 0.5602 0.5602 0.5602 0.7139 0.7139 0.7139 0.7139 4.9666 4.9666 4.9666 4.9666 5.6670 5.6670 5.6670 5.6670 5.8917 5.8917 5.8917 5.8917 8.7210 8.7210 8.7210 8.7210 8.8666 8.8666 8.8666 8.8666 9.7061 9.7061 9.7061 9.7061 k = 0.3889 0.2245 0.6777 ( 5416 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6262 -6.6262 -6.6262 -6.6262 -4.8247 -4.8247 -4.8247 -4.8247 -4.6024 -4.6024 -4.6024 -4.6024 -2.6753 -2.6753 -2.6753 -2.6753 0.5577 0.5577 0.5577 0.5577 0.7196 0.7196 0.7196 0.7196 4.9510 4.9510 4.9510 4.9510 5.6738 5.6738 5.6738 5.6738 5.9272 5.9272 5.9272 5.9272 8.6708 8.6708 8.6708 8.6708 8.8762 8.8762 8.8762 8.8762 9.6304 9.6304 9.6304 9.6304 k = 0.4074 0.2352 0.6777 ( 5412 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6268 -6.6268 -6.6268 -6.6268 -4.8272 -4.8272 -4.8272 -4.8272 -4.6022 -4.6022 -4.6022 -4.6022 -2.6701 -2.6701 -2.6701 -2.6701 0.5555 0.5555 0.5555 0.5555 0.7246 0.7246 0.7246 0.7246 4.9375 4.9375 4.9375 4.9375 5.6796 5.6796 5.6796 5.6796 5.9594 5.9594 5.9594 5.9594 8.6275 8.6275 8.6275 8.6275 8.8841 8.8841 8.8841 8.8841 9.5647 9.5647 9.5647 9.5647 k = 0.4259 0.2459 0.6777 ( 5418 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6273 -6.6273 -6.6273 -6.6273 -4.8293 -4.8293 -4.8293 -4.8293 -4.6021 -4.6021 -4.6021 -4.6021 -2.6657 -2.6657 -2.6657 -2.6657 0.5536 0.5536 0.5536 0.5536 0.7288 0.7288 0.7288 0.7288 4.9262 4.9262 4.9262 4.9262 5.6846 5.6846 5.6846 5.6846 5.9875 5.9875 5.9875 5.9875 8.5917 8.5917 8.5917 8.5917 8.8899 8.8899 8.8899 8.8899 9.5100 9.5100 9.5100 9.5100 k = 0.4444 0.2566 0.6777 ( 5414 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6277 -6.6277 -6.6277 -6.6277 -4.8309 -4.8309 -4.8309 -4.8309 -4.6021 -4.6021 -4.6021 -4.6021 -2.6622 -2.6622 -2.6622 -2.6622 0.5520 0.5520 0.5520 0.5520 0.7321 0.7321 0.7321 0.7321 4.9173 4.9173 4.9173 4.9173 5.6886 5.6886 5.6886 5.6886 6.0104 6.0104 6.0104 6.0104 8.5635 8.5635 8.5635 8.5635 8.8937 8.8937 8.8937 8.8937 9.4670 9.4670 9.4670 9.4670 k = 0.4630 0.2673 0.6777 ( 5404 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6280 -6.6280 -6.6280 -6.6280 -4.8320 -4.8320 -4.8320 -4.8320 -4.6021 -4.6021 -4.6021 -4.6021 -2.6596 -2.6596 -2.6596 -2.6596 0.5508 0.5508 0.5508 0.5508 0.7345 0.7345 0.7345 0.7345 4.9109 4.9109 4.9109 4.9109 5.6914 5.6914 5.6914 5.6914 6.0275 6.0275 6.0275 6.0275 8.5433 8.5433 8.5433 8.5433 8.8959 8.8959 8.8959 8.8959 9.4362 9.4362 9.4362 9.4362 k = 0.4815 0.2780 0.6777 ( 5404 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6282 -6.6282 -6.6282 -6.6282 -4.8327 -4.8327 -4.8327 -4.8327 -4.6021 -4.6021 -4.6021 -4.6021 -2.6581 -2.6581 -2.6581 -2.6581 0.5501 0.5501 0.5501 0.5501 0.7359 0.7359 0.7359 0.7359 4.9071 4.9071 4.9071 4.9071 5.6932 5.6932 5.6932 5.6932 6.0379 6.0379 6.0379 6.0379 8.5311 8.5311 8.5311 8.5311 8.8969 8.8969 8.8969 8.8969 9.4177 9.4177 9.4177 9.4177 k = 0.5000 0.2887 0.6777 ( 5396 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6283 -6.6283 -6.6283 -6.6283 -4.8329 -4.8329 -4.8329 -4.8329 -4.6021 -4.6021 -4.6021 -4.6021 -2.6575 -2.6575 -2.6575 -2.6575 0.5499 0.5499 0.5499 0.5499 0.7364 0.7364 0.7364 0.7364 4.9058 4.9058 4.9058 4.9058 5.6938 5.6938 5.6938 5.6938 6.0415 6.0415 6.0415 6.0415 8.5271 8.5271 8.5271 8.5271 8.8972 8.8972 8.8972 8.8972 9.4116 9.4116 9.4116 9.4116 k = 0.5000 0.2887 0.6777 ( 5396 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6283 -6.6283 -6.6283 -6.6283 -4.8329 -4.8329 -4.8329 -4.8329 -4.6021 -4.6021 -4.6021 -4.6021 -2.6575 -2.6575 -2.6575 -2.6575 0.5499 0.5499 0.5499 0.5499 0.7364 0.7364 0.7364 0.7364 4.9058 4.9058 4.9058 4.9058 5.6938 5.6938 5.6938 5.6938 6.0415 6.0415 6.0415 6.0415 8.5271 8.5271 8.5271 8.5271 8.8972 8.8972 8.8972 8.8972 9.4116 9.4116 9.4116 9.4116 k = 0.4896 0.3067 0.6777 ( 5404 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6289 -6.6289 -6.6277 -6.6277 -4.8358 -4.8358 -4.8300 -4.8300 -4.6088 -4.6088 -4.5956 -4.5956 -2.6629 -2.6629 -2.6515 -2.6515 0.5475 0.5475 0.5500 0.5500 0.7325 0.7325 0.7422 0.7422 4.9084 4.9084 4.9085 4.9085 5.6890 5.6890 5.6940 5.6940 6.0375 6.0375 6.0461 6.0461 8.5153 8.5153 8.5259 8.5259 8.8986 8.8986 8.9044 8.9044 9.4119 9.4119 9.4123 9.4123 k = 0.4792 0.3248 0.6777 ( 5408 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6295 -6.6295 -6.6272 -6.6272 -4.8386 -4.8386 -4.8272 -4.8272 -4.6157 -4.6157 -4.5893 -4.5893 -2.6677 -2.6677 -2.6450 -2.6450 0.5431 0.5431 0.5476 0.5476 0.7305 0.7305 0.7495 0.7495 4.9164 4.9164 4.9165 4.9165 5.6801 5.6801 5.6896 5.6896 6.0343 6.0343 6.0509 6.0509 8.4927 8.4927 8.5125 8.5125 8.9080 8.9080 8.9182 8.9182 9.4132 9.4132 9.4137 9.4137 k = 0.4688 0.3428 0.6777 ( 5398 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6301 -6.6301 -6.6267 -6.6267 -4.8413 -4.8413 -4.8243 -4.8243 -4.6227 -4.6227 -4.5835 -4.5835 -2.6717 -2.6717 -2.6380 -2.6380 0.5372 0.5372 0.5430 0.5430 0.7306 0.7306 0.7579 0.7579 4.9294 4.9294 4.9297 4.9297 5.6680 5.6680 5.6808 5.6808 6.0312 6.0312 6.0551 6.0551 8.4627 8.4627 8.4902 8.4902 8.9231 8.9231 8.9360 8.9360 9.4149 9.4149 9.4154 9.4154 k = 0.4583 0.3608 0.6777 ( 5400 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6308 -6.6308 -6.6262 -6.6262 -4.8440 -4.8440 -4.8216 -4.8216 -4.6298 -4.6298 -4.5780 -4.5780 -2.6750 -2.6750 -2.6307 -2.6307 0.5301 0.5301 0.5364 0.5364 0.7322 0.7322 0.7669 0.7669 4.9472 4.9472 4.9482 4.9482 5.6536 5.6536 5.6685 5.6685 6.0274 6.0274 6.0576 6.0576 8.4290 8.4290 8.4628 8.4628 8.9410 8.9410 8.9553 8.9553 9.4162 9.4162 9.4164 9.4164 k = 0.4479 0.3789 0.6777 ( 5384 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6314 -6.6314 -6.6258 -6.6258 -4.8465 -4.8465 -4.8189 -4.8189 -4.6367 -4.6367 -4.5730 -4.5730 -2.6777 -2.6777 -2.6232 -2.6232 0.5222 0.5222 0.5284 0.5284 0.7352 0.7352 0.7763 0.7763 4.9692 4.9692 4.9715 4.9715 5.6380 5.6380 5.6535 5.6535 6.0220 6.0220 6.0576 6.0576 8.3949 8.3949 8.4340 8.4340 8.9597 8.9597 8.9744 8.9744 9.4158 9.4158 9.4163 9.4163 k = 0.4375 0.3969 0.6777 ( 5392 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6320 -6.6320 -6.6254 -6.6254 -4.8490 -4.8490 -4.8163 -4.8163 -4.6434 -4.6434 -4.5685 -4.5685 -2.6797 -2.6797 -2.6156 -2.6156 0.5140 0.5140 0.5194 0.5194 0.7391 0.7391 0.7856 0.7856 4.9949 4.9949 4.9993 4.9993 5.6221 5.6221 5.6368 5.6368 6.0140 6.0140 6.0540 6.0540 8.3626 8.3626 8.4066 8.4066 8.9779 8.9779 8.9923 8.9923 9.4125 9.4125 9.4142 9.4142 k = 0.4271 0.4150 0.6777 ( 5380 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6326 -6.6326 -6.6251 -6.6251 -4.8513 -4.8513 -4.8138 -4.8138 -4.6499 -4.6499 -4.5644 -4.5644 -2.6811 -2.6811 -2.6081 -2.6081 0.5057 0.5057 0.5100 0.5100 0.7435 0.7435 0.7945 0.7945 5.0235 5.0235 5.0310 5.0310 5.6071 5.6071 5.6192 5.6192 6.0026 6.0026 6.0463 6.0463 8.3340 8.3340 8.3825 8.3825 8.9948 8.9948 9.0086 9.0086 9.4058 9.4058 9.4091 9.4091 k = 0.4167 0.4330 0.6777 ( 5376 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6332 -6.6332 -6.6249 -6.6249 -4.8534 -4.8534 -4.8115 -4.8115 -4.6560 -4.6560 -4.5608 -4.5608 -2.6819 -2.6819 -2.6009 -2.6009 0.4977 0.4977 0.5006 0.5006 0.7480 0.7480 0.8030 0.8030 5.0540 5.0540 5.0659 5.0659 5.5940 5.5940 5.6018 5.6018 5.9873 5.9873 6.0341 6.0341 8.3104 8.3104 8.3633 8.3633 9.0102 9.0102 9.0231 9.0231 9.3948 9.3948 9.4005 9.4005 k = 0.4062 0.4511 0.6777 ( 5374 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6338 -6.6338 -6.6246 -6.6246 -4.8553 -4.8553 -4.8095 -4.8095 -4.6616 -4.6616 -4.5577 -4.5577 -2.6823 -2.6823 -2.5940 -2.5940 0.4901 0.4901 0.4916 0.4916 0.7525 0.7525 0.8108 0.8108 5.0852 5.0852 5.1032 5.1032 5.5839 5.5839 5.5855 5.5855 5.9679 5.9679 6.0171 6.0171 8.2923 8.2923 8.3495 8.3495 9.0240 9.0240 9.0358 9.0358 9.3795 9.3795 9.3879 9.3879 k = 0.3958 0.4691 0.6777 ( 5374 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6342 -6.6342 -6.6245 -6.6245 -4.8570 -4.8570 -4.8076 -4.8076 -4.6666 -4.6666 -4.5551 -4.5551 -2.6823 -2.6823 -2.5876 -2.5876 0.4832 0.4832 0.4833 0.4833 0.7567 0.7567 0.8177 0.8177 5.1155 5.1155 5.1413 5.1413 5.5713 5.5713 5.5782 5.5782 5.9448 5.9448 5.9958 5.9958 8.2799 8.2799 8.3414 8.3414 9.0360 9.0360 9.0468 9.0468 9.3599 9.3599 9.3717 9.3717 k = 0.3854 0.4871 0.6777 ( 5378 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6347 -6.6347 -6.6243 -6.6243 -4.8586 -4.8586 -4.8061 -4.8061 -4.6710 -4.6710 -4.5529 -4.5529 -2.6820 -2.6820 -2.5820 -2.5820 0.4759 0.4759 0.4771 0.4771 0.7605 0.7605 0.8238 0.8238 5.1432 5.1432 5.1787 5.1787 5.5603 5.5603 5.5778 5.5778 5.9185 5.9185 5.9708 5.9708 8.2727 8.2727 8.3384 8.3384 9.0465 9.0465 9.0561 9.0561 9.3369 9.3369 9.3525 9.3525 k = 0.3750 0.5052 0.6777 ( 5386 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6351 -6.6351 -6.6243 -6.6243 -4.8598 -4.8598 -4.8048 -4.8048 -4.6747 -4.6747 -4.5512 -4.5512 -2.6816 -2.6816 -2.5771 -2.5771 0.4696 0.4696 0.4719 0.4719 0.7637 0.7637 0.8288 0.8288 5.1665 5.1665 5.2130 5.2130 5.5540 5.5540 5.5835 5.5835 5.8902 5.8902 5.9433 5.9433 8.2699 8.2699 8.3397 8.3397 9.0555 9.0555 9.0638 9.0638 9.3118 9.3118 9.3316 9.3316 k = 0.3646 0.5232 0.6777 ( 5382 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6354 -6.6354 -6.6242 -6.6242 -4.8609 -4.8609 -4.8039 -4.8039 -4.6775 -4.6775 -4.5499 -4.5499 -2.6811 -2.6811 -2.5732 -2.5732 0.4646 0.4646 0.4678 0.4678 0.7664 0.7664 0.8328 0.8328 5.1843 5.1843 5.2416 5.2416 5.5534 5.5534 5.5949 5.5949 5.8617 5.8617 5.9151 5.9151 8.2702 8.2702 8.3438 8.3438 9.0632 9.0632 9.0700 9.0700 9.2868 9.2868 9.3108 9.3108 k = 0.3542 0.5413 0.6777 ( 5382 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6356 -6.6356 -6.6242 -6.6242 -4.8616 -4.8616 -4.8033 -4.8033 -4.6796 -4.6796 -4.5490 -4.5490 -2.6807 -2.6807 -2.5703 -2.5703 0.4610 0.4610 0.4649 0.4649 0.7683 0.7683 0.8357 0.8357 5.1961 5.1961 5.2622 5.2622 5.5582 5.5582 5.6097 5.6097 5.8358 5.8358 5.8890 5.8890 8.2721 8.2721 8.3488 8.3488 9.0695 9.0695 9.0749 9.0749 9.2644 9.2644 9.2923 9.2923 k = 0.3438 0.5593 0.6777 ( 5386 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6357 -6.6357 -6.6242 -6.6242 -4.8621 -4.8621 -4.8029 -4.8029 -4.6808 -4.6808 -4.5485 -4.5485 -2.6803 -2.6803 -2.5685 -2.5685 0.4588 0.4588 0.4631 0.4631 0.7695 0.7695 0.8375 0.8375 5.2025 5.2025 5.2739 5.2739 5.5655 5.5655 5.6234 5.6234 5.8166 5.8166 5.8694 5.8694 8.2741 8.2741 8.3529 8.3529 9.0741 9.0741 9.0783 9.0783 9.2482 9.2482 9.2791 9.2791 k = 0.3333 0.5774 0.6777 ( 5382 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6358 -6.6358 -6.6242 -6.6242 -4.8622 -4.8622 -4.8028 -4.8028 -4.6812 -4.6812 -4.5483 -4.5483 -2.6802 -2.6802 -2.5679 -2.5679 0.4581 0.4581 0.4625 0.4625 0.7699 0.7699 0.8381 0.8381 5.2043 5.2043 5.2774 5.2774 5.5693 5.5693 5.6293 5.6293 5.8091 5.8091 5.8618 5.8618 8.2750 8.2750 8.3545 8.3545 9.0759 9.0759 9.0796 9.0796 9.2419 9.2419 9.2740 9.2740 k = 0.3333 0.5774 0.6777 ( 5382 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6358 -6.6358 -6.6242 -6.6242 -4.8622 -4.8622 -4.8028 -4.8028 -4.6812 -4.6812 -4.5483 -4.5483 -2.6802 -2.6802 -2.5679 -2.5679 0.4581 0.4581 0.4625 0.4625 0.7699 0.7699 0.8381 0.8381 5.2043 5.2043 5.2774 5.2774 5.5693 5.5693 5.6293 5.6293 5.8091 5.8091 5.8618 5.8618 8.2750 8.2750 8.3545 8.3545 9.0759 9.0759 9.0796 9.0796 9.2419 9.2419 9.2740 9.2740 k = 0.3226 0.5587 0.6777 ( 5382 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6357 -6.6357 -6.6242 -6.6242 -4.8620 -4.8620 -4.8029 -4.8029 -4.6808 -4.6808 -4.5485 -4.5485 -2.6804 -2.6804 -2.5685 -2.5685 0.4588 0.4588 0.4631 0.4631 0.7695 0.7695 0.8374 0.8374 5.2027 5.2027 5.2744 5.2744 5.5641 5.5641 5.6223 5.6223 5.8175 5.8175 5.8701 5.8701 8.2740 8.2740 8.3526 8.3526 9.0735 9.0735 9.0779 9.0779 9.2497 9.2497 9.2803 9.2803 k = 0.3118 0.5401 0.6777 ( 5390 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6356 -6.6356 -6.6242 -6.6242 -4.8615 -4.8615 -4.8031 -4.8031 -4.6796 -4.6796 -4.5490 -4.5490 -2.6809 -2.6809 -2.5705 -2.5705 0.4611 0.4611 0.4650 0.4650 0.7681 0.7681 0.8355 0.8355 5.1988 5.1988 5.2665 5.2665 5.5493 5.5493 5.6035 5.6035 5.8399 5.8399 5.8919 5.8919 8.2713 8.2713 8.3473 8.3473 9.0664 9.0664 9.0725 9.0725 9.2739 9.2739 9.3005 9.3005 k = 0.3011 0.5215 0.6777 ( 5380 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6353 -6.6353 -6.6241 -6.6241 -4.8606 -4.8606 -4.8034 -4.8034 -4.6778 -4.6778 -4.5498 -4.5498 -2.6819 -2.6819 -2.5738 -2.5738 0.4647 0.4647 0.4680 0.4680 0.7660 0.7660 0.8324 0.8324 5.1933 5.1933 5.2553 5.2553 5.5289 5.5289 5.5779 5.5779 5.8706 5.8706 5.9206 5.9206 8.2683 8.2683 8.3400 8.3400 9.0554 9.0554 9.0637 9.0637 9.3138 9.3138 9.3350 9.3350 k = 0.2903 0.5029 0.6777 ( 5380 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6349 -6.6349 -6.6241 -6.6241 -4.8594 -4.8594 -4.8037 -4.8037 -4.6753 -4.6753 -4.5509 -4.5509 -2.6833 -2.6833 -2.5784 -2.5784 0.4695 0.4695 0.4721 0.4721 0.7629 0.7629 0.8280 0.8280 5.1869 5.1869 5.2418 5.2418 5.5069 5.5069 5.5500 5.5500 5.9036 5.9036 5.9505 5.9505 8.2668 8.2668 8.3331 8.3331 9.0419 9.0419 9.0521 9.0521 9.3675 9.3675 9.3827 9.3827 k = 0.2796 0.4842 0.6777 ( 5384 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6344 -6.6344 -6.6240 -6.6240 -4.8577 -4.8577 -4.8038 -4.8038 -4.6724 -4.6724 -4.5522 -4.5522 -2.6852 -2.6852 -2.5841 -2.5841 0.4755 0.4755 0.4771 0.4771 0.7590 0.7590 0.8224 0.8224 5.1801 5.1801 5.2269 5.2269 5.4860 5.4860 5.5226 5.5226 5.9348 5.9348 5.9775 5.9775 8.2692 8.2692 8.3294 8.3294 9.0267 9.0267 9.0385 9.0385 9.4331 9.4331 9.4421 9.4421 k = 0.2688 0.4656 0.6777 ( 5380 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6338 -6.6338 -6.6239 -6.6239 -4.8557 -4.8557 -4.8038 -4.8038 -4.6691 -4.6691 -4.5538 -4.5538 -2.6876 -2.6876 -2.5911 -2.5911 0.4824 0.4824 0.4830 0.4830 0.7543 0.7543 0.8157 0.8157 5.1733 5.1733 5.2114 5.2114 5.4676 5.4676 5.4973 5.4973 5.9612 5.9612 5.9990 5.9990 8.2781 8.2781 8.3316 8.3316 9.0104 9.0104 9.0236 9.0236 9.5086 9.5086 9.5116 9.5116 k = 0.2581 0.4470 0.6777 ( 5376 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6331 -6.6331 -6.6237 -6.6237 -4.8533 -4.8533 -4.8036 -4.8036 -4.6655 -4.6655 -4.5557 -4.5557 -2.6905 -2.6905 -2.5991 -2.5991 0.4895 0.4895 0.4900 0.4900 0.7488 0.7488 0.8079 0.8079 5.1667 5.1667 5.1960 5.1960 5.4523 5.4523 5.4751 5.4751 5.9807 5.9807 6.0131 6.0131 8.2955 8.2955 8.3422 8.3422 8.9933 8.9933 9.0076 9.0076 9.5899 9.5899 9.5924 9.5924 k = 0.2473 0.4284 0.6777 ( 5366 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6322 -6.6322 -6.6234 -6.6234 -4.8505 -4.8505 -4.8032 -4.8032 -4.6617 -4.6617 -4.5578 -4.5578 -2.6939 -2.6939 -2.6080 -2.6080 0.4966 0.4966 0.4982 0.4982 0.7426 0.7426 0.7990 0.7990 5.1606 5.1606 5.1815 5.1815 5.4402 5.4402 5.4565 5.4565 5.9922 5.9922 6.0188 6.0188 8.3228 8.3228 8.3629 8.3629 8.9756 8.9756 8.9911 8.9911 9.6755 9.6755 9.6834 9.6834 k = 0.2366 0.4097 0.6777 ( 5378 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6313 -6.6313 -6.6231 -6.6231 -4.8472 -4.8472 -4.8024 -4.8024 -4.6578 -4.6578 -4.5601 -4.5601 -2.6977 -2.6977 -2.6178 -2.6178 0.5041 0.5041 0.5067 0.5067 0.7358 0.7358 0.7892 0.7892 5.1553 5.1553 5.1684 5.1684 5.4312 5.4312 5.4417 5.4417 5.9951 5.9951 6.0157 6.0157 8.3608 8.3608 8.3948 8.3948 8.9577 8.9577 8.9743 8.9743 9.7673 9.7673 9.7801 9.7801 k = 0.2258 0.3911 0.6777 ( 5384 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6303 -6.6303 -6.6228 -6.6228 -4.8436 -4.8436 -4.8013 -4.8013 -4.6539 -4.6539 -4.5627 -4.5627 -2.7020 -2.7020 -2.6283 -2.6283 0.5118 0.5118 0.5154 0.5154 0.7283 0.7283 0.7787 0.7787 5.1511 5.1511 5.1575 5.1575 5.4249 5.4249 5.4308 5.4308 5.9895 5.9895 6.0042 6.0042 8.4094 8.4094 8.4381 8.4381 8.9398 8.9398 8.9579 8.9579 9.8642 9.8642 9.8818 9.8818 k = 0.2151 0.3725 0.6777 ( 5380 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6292 -6.6292 -6.6223 -6.6223 -4.8395 -4.8395 -4.7999 -4.7999 -4.6500 -4.6500 -4.5655 -4.5655 -2.7066 -2.7066 -2.6393 -2.6393 0.5195 0.5195 0.5241 0.5241 0.7204 0.7204 0.7673 0.7673 5.1482 5.1482 5.1490 5.1490 5.4212 5.4212 5.4235 5.4235 5.9759 5.9759 5.9850 5.9850 8.4679 8.4679 8.4923 8.4923 8.9224 8.9224 8.9423 8.9423 9.9654 9.9654 9.9873 9.9873 k = 0.2043 0.3539 0.6777 ( 5380 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6280 -6.6280 -6.6218 -6.6218 -4.8350 -4.8350 -4.7981 -4.7981 -4.6462 -4.6462 -4.5686 -4.5686 -2.7115 -2.7115 -2.6507 -2.6507 0.5273 0.5273 0.5325 0.5325 0.7120 0.7120 0.7555 0.7555 5.1433 5.1433 5.1469 5.1469 5.4195 5.4195 5.4196 5.4196 5.9553 5.9553 5.9591 5.9591 8.5341 8.5341 8.5559 8.5559 8.9066 8.9066 8.9290 8.9290 10.0698 10.0698 10.0957 10.0957 k = 0.1935 0.3352 0.6777 ( 5384 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6267 -6.6267 -6.6212 -6.6212 -4.8301 -4.8301 -4.7959 -4.7959 -4.6426 -4.6426 -4.5720 -4.5720 -2.7168 -2.7168 -2.6623 -2.6623 0.5348 0.5348 0.5407 0.5407 0.7033 0.7033 0.7432 0.7432 5.1403 5.1403 5.1472 5.1472 5.4187 5.4187 5.4197 5.4197 5.9278 5.9278 5.9289 5.9289 8.6046 8.6046 8.6256 8.6256 8.8946 8.8946 8.9207 8.9207 10.1764 10.1764 10.2059 10.2059 k = 0.1828 0.3166 0.6777 ( 5396 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6254 -6.6254 -6.6206 -6.6206 -4.8248 -4.8248 -4.7933 -4.7933 -4.6394 -4.6394 -4.5756 -4.5756 -2.7222 -2.7222 -2.6741 -2.6741 0.5420 0.5420 0.5483 0.5483 0.6944 0.6944 0.7306 0.7306 5.1401 5.1401 5.1491 5.1491 5.4204 5.4204 5.4214 5.4214 5.8926 5.8926 5.8981 5.8981 8.6715 8.6715 8.6938 8.6938 8.8932 8.8932 8.9239 8.9239 10.2839 10.2839 10.3163 10.3163 k = 0.1720 0.2980 0.6777 ( 5404 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6241 -6.6241 -6.6199 -6.6199 -4.8192 -4.8192 -4.7904 -4.7904 -4.6364 -4.6364 -4.5794 -4.5794 -2.7278 -2.7278 -2.6859 -2.6859 0.5489 0.5489 0.5554 0.5554 0.6854 0.6854 0.7179 0.7179 5.1424 5.1424 5.1525 5.1525 5.4244 5.4244 5.4246 5.4246 5.8548 5.8548 5.8642 5.8642 8.7210 8.7210 8.7422 8.7422 8.9195 8.9195 8.9517 8.9517 10.3903 10.3903 10.4247 10.4247 k = 0.1613 0.2794 0.6777 ( 5412 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6228 -6.6228 -6.6192 -6.6192 -4.8132 -4.8132 -4.7871 -4.7871 -4.6339 -4.6339 -4.5835 -4.5835 -2.7336 -2.7336 -2.6975 -2.6975 0.5552 0.5552 0.5619 0.5619 0.6764 0.6764 0.7052 0.7052 5.1468 5.1468 5.1571 5.1571 5.4285 5.4285 5.4307 5.4307 5.8158 5.8158 5.8287 5.8287 8.7421 8.7421 8.7564 8.7564 8.9867 8.9867 9.0139 9.0139 10.4924 10.4924 10.5267 10.5267 k = 0.1505 0.2607 0.6777 ( 5404 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6214 -6.6214 -6.6184 -6.6184 -4.8068 -4.8068 -4.7835 -4.7835 -4.6319 -4.6319 -4.5879 -4.5879 -2.7393 -2.7393 -2.7088 -2.7088 0.5610 0.5610 0.5676 0.5676 0.6675 0.6675 0.6927 0.6927 5.1528 5.1528 5.1627 5.1627 5.4335 5.4335 5.4385 5.4385 5.7767 5.7767 5.7928 5.7928 8.7418 8.7418 8.7498 8.7498 9.0807 9.0807 9.1026 9.1026 10.5849 10.5849 10.6154 10.6154 k = 0.1398 0.2421 0.6777 ( 5406 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6201 -6.6201 -6.6176 -6.6176 -4.8002 -4.8002 -4.7795 -4.7795 -4.6303 -4.6303 -4.5925 -4.5925 -2.7451 -2.7451 -2.7197 -2.7197 0.5663 0.5663 0.5726 0.5726 0.6588 0.6588 0.6805 0.6805 5.1598 5.1598 5.1687 5.1687 5.4394 5.4394 5.4477 5.4477 5.7388 5.7388 5.7577 5.7577 8.7310 8.7310 8.7352 8.7352 9.1877 9.1877 9.2061 9.2061 10.6606 10.6606 10.6831 10.6831 k = 0.1290 0.2235 0.6777 ( 5402 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6188 -6.6188 -6.6168 -6.6168 -4.7933 -4.7933 -4.7752 -4.7752 -4.6294 -4.6294 -4.5973 -4.5973 -2.7508 -2.7508 -2.7302 -2.7302 0.5709 0.5709 0.5768 0.5768 0.6504 0.6504 0.6688 0.6688 5.1670 5.1670 5.1745 5.1745 5.4460 5.4460 5.4579 5.4579 5.7030 5.7030 5.7243 5.7243 8.7154 8.7154 8.7174 8.7174 9.3023 9.3023 9.3183 9.3183 10.7158 10.7158 10.7297 10.7297 k = 0.1183 0.2049 0.6777 ( 5410 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6175 -6.6175 -6.6159 -6.6159 -4.7861 -4.7861 -4.7707 -4.7707 -4.6289 -4.6289 -4.6023 -4.6023 -2.7564 -2.7564 -2.7400 -2.7400 0.5749 0.5749 0.5803 0.5803 0.6424 0.6424 0.6578 0.6578 5.1738 5.1738 5.1798 5.1798 5.4534 5.4534 5.4688 5.4688 5.6702 5.6702 5.6936 5.6936 8.6976 8.6976 8.6983 8.6983 9.4220 9.4220 9.4360 9.4360 10.7543 10.7543 10.7619 10.7619 k = 0.1075 0.1862 0.6777 ( 5406 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6163 -6.6163 -6.6151 -6.6151 -4.7788 -4.7788 -4.7659 -4.7659 -4.6291 -4.6291 -4.6075 -4.6075 -2.7618 -2.7618 -2.7491 -2.7491 0.5782 0.5782 0.5831 0.5831 0.6349 0.6349 0.6474 0.6474 5.1793 5.1793 5.1838 5.1838 5.4615 5.4615 5.4800 5.4800 5.6414 5.6414 5.6662 5.6662 8.6787 8.6787 8.6788 8.6788 9.5455 9.5455 9.5578 9.5578 10.7822 10.7822 10.7858 10.7858 k = 0.0968 0.1676 0.6777 ( 5404 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6152 -6.6152 -6.6143 -6.6143 -4.7715 -4.7715 -4.7609 -4.7609 -4.6299 -4.6299 -4.6128 -4.6128 -2.7670 -2.7670 -2.7574 -2.7574 0.5810 0.5810 0.5852 0.5852 0.6280 0.6280 0.6379 0.6379 5.1830 5.1830 5.1862 5.1862 5.4703 5.4703 5.4912 5.4912 5.6171 5.6171 5.6427 5.6427 8.6595 8.6595 8.6598 8.6598 9.6722 9.6722 9.6827 9.6827 10.8034 10.8034 10.8042 10.8042 k = 0.0860 0.1490 0.6777 ( 5412 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6142 -6.6142 -6.6135 -6.6135 -4.7641 -4.7641 -4.7557 -4.7557 -4.6312 -4.6312 -4.6181 -4.6181 -2.7718 -2.7718 -2.7650 -2.7650 0.5832 0.5832 0.5867 0.5867 0.6218 0.6218 0.6294 0.6294 5.1846 5.1846 5.1867 5.1867 5.4798 5.4798 5.5018 5.5018 5.5977 5.5977 5.6230 5.6230 8.6409 8.6409 8.6412 8.6412 9.8013 9.8013 9.8100 9.8100 10.8188 10.8188 10.8198 10.8198 k = 0.0753 0.1304 0.6777 ( 5406 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6132 -6.6132 -6.6128 -6.6128 -4.7569 -4.7569 -4.7505 -4.7505 -4.6330 -4.6330 -4.6235 -4.6235 -2.7763 -2.7763 -2.7716 -2.7716 0.5849 0.5849 0.5877 0.5877 0.6163 0.6163 0.6218 0.6218 5.1841 5.1841 5.1853 5.1853 5.4898 5.4898 5.5114 5.5114 5.5835 5.5835 5.6072 5.6072 8.6232 8.6232 8.6236 8.6236 9.9324 9.9324 9.9394 9.9394 10.8306 10.8306 10.8327 10.8327 k = 0.0645 0.1117 0.6777 ( 5414 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6124 -6.6124 -6.6121 -6.6121 -4.7499 -4.7499 -4.7454 -4.7454 -4.6353 -4.6353 -4.6287 -4.6287 -2.7804 -2.7804 -2.7774 -2.7774 0.5860 0.5860 0.5881 0.5881 0.6116 0.6116 0.6154 0.6154 5.1817 5.1817 5.1824 5.1824 5.5000 5.5000 5.5192 5.5192 5.5743 5.5743 5.5949 5.5949 8.6071 8.6071 8.6073 8.6073 10.0650 10.0650 10.0704 10.0704 10.8399 10.8399 10.8427 10.8427 k = 0.0538 0.0931 0.6777 ( 5406 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6117 -6.6117 -6.6115 -6.6115 -4.7433 -4.7433 -4.7404 -4.7404 -4.6378 -4.6378 -4.6337 -4.6337 -2.7840 -2.7840 -2.7823 -2.7823 0.5867 0.5867 0.5880 0.5880 0.6077 0.6077 0.6101 0.6101 5.1780 5.1780 5.1784 5.1784 5.5099 5.5099 5.5251 5.5251 5.5696 5.5696 5.5855 5.5855 8.5927 8.5927 8.5928 8.5928 10.1989 10.1989 10.2027 10.2027 10.8473 10.8473 10.8502 10.8502 k = 0.0430 0.0745 0.6777 ( 5398 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6111 -6.6111 -6.6110 -6.6110 -4.7374 -4.7374 -4.7357 -4.7357 -4.6406 -4.6406 -4.6382 -4.6382 -2.7871 -2.7871 -2.7862 -2.7862 0.5869 0.5869 0.5877 0.5877 0.6048 0.6048 0.6061 0.6061 5.1738 5.1738 5.1740 5.1740 5.5190 5.5190 5.5290 5.5290 5.5684 5.5684 5.5788 5.5788 8.5803 8.5803 8.5805 8.5805 10.3336 10.3336 10.3359 10.3359 10.8530 10.8530 10.8557 10.8557 k = 0.0323 0.0559 0.6777 ( 5386 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6106 -6.6106 -6.6106 -6.6106 -4.7324 -4.7324 -4.7316 -4.7316 -4.6432 -4.6432 -4.6421 -4.6421 -2.7896 -2.7896 -2.7892 -2.7892 0.5867 0.5867 0.5871 0.5871 0.6026 0.6026 0.6032 0.6032 5.1697 5.1697 5.1698 5.1698 5.5264 5.5264 5.5316 5.5316 5.5690 5.5690 5.5743 5.5743 8.5704 8.5704 8.5705 8.5705 10.4683 10.4683 10.4695 10.4695 10.8572 10.8572 10.8595 10.8595 k = 0.0215 0.0372 0.6777 ( 5398 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6103 -6.6103 -6.6103 -6.6103 -4.7285 -4.7285 -4.7283 -4.7283 -4.6455 -4.6455 -4.6451 -4.6451 -2.7915 -2.7915 -2.7914 -2.7914 0.5864 0.5864 0.5865 0.5865 0.6012 0.6012 0.6013 0.6013 5.1664 5.1664 5.1664 5.1664 5.5317 5.5317 5.5335 5.5335 5.5700 5.5700 5.5718 5.5718 8.5632 8.5632 8.5632 8.5632 10.6022 10.6022 10.6025 10.6025 10.8602 10.8602 10.8618 10.8618 k = 0.0108 0.0186 0.6777 ( 5394 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6101 -6.6101 -6.6101 -6.6101 -4.7261 -4.7261 -4.7261 -4.7261 -4.6470 -4.6470 -4.6470 -4.6470 -2.7926 -2.7926 -2.7926 -2.7926 0.5861 0.5861 0.5861 0.5861 0.6003 0.6003 0.6004 0.6004 5.1642 5.1642 5.1642 5.1642 5.5346 5.5346 5.5349 5.5349 5.5706 5.5706 5.5709 5.5709 8.5587 8.5587 8.5587 8.5587 10.7328 10.7328 10.7329 10.7329 10.8616 10.8616 10.8623 10.8623 k = 0.0000 0.0000 0.6777 ( 5394 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6100 -6.6100 -6.6100 -6.6100 -4.7253 -4.7253 -4.7253 -4.7253 -4.6476 -4.6476 -4.6476 -4.6476 -2.7930 -2.7930 -2.7930 -2.7930 0.5859 0.5859 0.5859 0.5859 0.6001 0.6001 0.6001 0.6001 5.1634 5.1634 5.1634 5.1634 5.5355 5.5355 5.5355 5.5355 5.5707 5.5707 5.5707 5.5707 8.5572 8.5572 8.5572 8.5572 10.8427 10.8427 10.8427 10.8427 10.8467 10.8467 10.8467 10.8467 k = 0.5000 0.2887 0.6777 ( 5396 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6283 -6.6283 -6.6283 -6.6283 -4.8329 -4.8329 -4.8329 -4.8329 -4.6021 -4.6021 -4.6021 -4.6021 -2.6575 -2.6575 -2.6575 -2.6575 0.5499 0.5499 0.5499 0.5499 0.7364 0.7364 0.7364 0.7364 4.9058 4.9058 4.9058 4.9058 5.6938 5.6938 5.6938 5.6938 6.0415 6.0415 6.0415 6.0415 8.5271 8.5271 8.5271 8.5271 8.8972 8.8972 8.8972 8.8972 9.4116 9.4116 9.4116 9.4116 k = 0.5000 0.2887 0.6566 ( 5412 PWs) bands (ev): -19.8430 -19.8430 -19.8425 -19.8425 -6.6288 -6.6288 -6.6277 -6.6277 -4.8412 -4.8412 -4.8246 -4.8246 -4.6093 -4.6093 -4.5950 -4.5950 -2.7304 -2.7304 -2.5816 -2.5816 0.4761 0.4761 0.6155 0.6155 0.6847 0.6847 0.7992 0.7992 4.8360 4.8360 4.9769 4.9769 5.6449 5.6449 5.7446 5.7446 5.9997 5.9997 6.0857 6.0857 8.4900 8.4900 8.5627 8.5627 8.6794 8.6794 9.1077 9.1077 9.3520 9.3520 9.4676 9.4676 k = 0.5000 0.2887 0.6354 ( 5412 PWs) bands (ev): -19.8433 -19.8433 -19.8423 -19.8423 -6.6292 -6.6292 -6.6271 -6.6271 -4.8496 -4.8496 -4.8164 -4.8164 -4.6166 -4.6166 -4.5882 -4.5882 -2.8000 -2.8000 -2.5026 -2.5026 0.4022 0.4022 0.6001 0.6001 0.7168 0.7168 0.8652 0.8652 4.7680 4.7680 5.0489 5.0489 5.5981 5.5981 5.7971 5.7971 5.9604 5.9604 6.1324 6.1324 8.4378 8.4378 8.4635 8.4635 8.6083 8.6083 9.2701 9.2701 9.3114 9.3114 9.5293 9.5293 k = 0.5000 0.2887 0.6142 ( 5410 PWs) bands (ev): -19.8435 -19.8435 -19.8421 -19.8421 -6.6296 -6.6296 -6.6265 -6.6265 -4.8580 -4.8580 -4.8082 -4.8082 -4.6241 -4.6241 -4.5816 -4.5816 -2.8666 -2.8666 -2.4206 -2.4206 0.3292 0.3292 0.5455 0.5455 0.7909 0.7909 0.9333 0.9333 4.7022 4.7022 5.1214 5.1214 5.5535 5.5535 5.8503 5.8503 5.9244 5.9244 6.1814 6.1814 8.2191 8.2191 8.4216 8.4216 8.6460 8.6460 9.2143 9.2143 9.4155 9.4155 9.6364 9.6364 k = 0.5000 0.2887 0.5930 ( 5400 PWs) bands (ev): -19.8438 -19.8438 -19.8419 -19.8419 -6.6299 -6.6299 -6.6258 -6.6258 -4.8665 -4.8665 -4.8002 -4.8002 -4.6315 -4.6315 -4.5753 -4.5753 -2.9300 -2.9300 -2.3356 -2.3356 0.2576 0.2576 0.4898 0.4898 0.8683 0.8683 1.0033 1.0033 4.6390 4.6390 5.1939 5.1939 5.5112 5.5112 5.8797 5.8797 5.9161 5.9161 6.2327 6.2327 7.9910 7.9910 8.3884 8.3884 8.6850 8.6850 9.1441 9.1441 9.4470 9.4470 9.7958 9.7958 k = 0.5000 0.2887 0.5718 ( 5396 PWs) bands (ev): -19.8442 -19.8442 -19.8417 -19.8417 -6.6301 -6.6301 -6.6252 -6.6252 -4.8751 -4.8751 -4.7923 -4.7923 -4.6389 -4.6389 -4.5691 -4.5691 -2.9903 -2.9903 -2.2476 -2.2476 0.1875 0.1875 0.4355 0.4355 0.9465 0.9465 1.0752 1.0752 4.5789 4.5789 5.2659 5.2659 5.4715 5.4715 5.8514 5.8514 5.9692 5.9692 6.2860 6.2860 7.7627 7.7627 8.3572 8.3572 8.7236 8.7236 9.0728 9.0728 9.4342 9.4342 9.9570 9.9570 k = 0.5000 0.2887 0.5507 ( 5386 PWs) bands (ev): -19.8445 -19.8445 -19.8416 -19.8416 -6.6303 -6.6303 -6.6244 -6.6244 -4.8837 -4.8837 -4.7846 -4.7846 -4.6462 -4.6462 -4.5632 -4.5632 -3.0474 -3.0474 -2.1568 -2.1568 0.1189 0.1189 0.3830 0.3830 1.0247 1.0247 1.1486 1.1486 4.5223 4.5223 5.3364 5.3364 5.4349 5.4349 5.8211 5.8211 6.0278 6.0278 6.3410 6.3410 7.5356 7.5356 8.3280 8.3280 8.7606 8.7606 9.0023 9.0023 9.3923 9.3923 10.0856 10.0856 k = 0.5000 0.2887 0.5295 ( 5386 PWs) bands (ev): -19.8448 -19.8448 -19.8415 -19.8415 -6.6304 -6.6304 -6.6237 -6.6237 -4.8924 -4.8924 -4.7772 -4.7772 -4.6531 -4.6531 -4.5576 -4.5576 -3.1015 -3.1015 -2.0631 -2.0631 0.0522 0.0522 0.3325 0.3325 1.1026 1.1026 1.2236 1.2236 4.4697 4.4697 5.3892 5.3892 5.4172 5.4172 5.7923 5.7923 6.0881 6.0881 6.3964 6.3964 7.3112 7.3112 8.3010 8.3010 8.7946 8.7946 8.9341 8.9341 9.3267 9.3267 10.1499 10.1499 k = 0.5000 0.2887 0.5083 ( 5382 PWs) bands (ev): -19.8452 -19.8452 -19.8414 -19.8414 -6.6305 -6.6305 -6.6230 -6.6230 -4.9012 -4.9012 -4.7703 -4.7703 -4.6595 -4.6595 -4.5522 -4.5522 -3.1525 -3.1525 -1.9668 -1.9668 -0.0127 -0.0127 0.2840 0.2840 1.1796 1.1796 1.2999 1.2999 4.4215 4.4215 5.3644 5.3644 5.4777 5.4777 5.7655 5.7655 6.1495 6.1495 6.4498 6.4498 7.0927 7.0927 8.2763 8.2763 8.8229 8.8229 8.8698 8.8698 9.2416 9.2416 10.1556 10.1556 k = 0.5000 0.2887 0.4871 ( 5386 PWs) bands (ev): -19.8455 -19.8455 -19.8413 -19.8413 -6.6305 -6.6305 -6.6223 -6.6223 -4.9101 -4.9101 -4.7642 -4.7642 -4.6651 -4.6651 -4.5470 -4.5470 -3.2005 -3.2005 -1.8679 -1.8679 -0.0756 -0.0756 0.2375 0.2375 1.2555 1.2555 1.3775 1.3775 4.3783 4.3783 5.3358 5.3358 5.5421 5.5421 5.7411 5.7411 6.2118 6.2118 6.4914 6.4914 6.8898 6.8898 8.2542 8.2542 8.8063 8.8063 8.8467 8.8467 9.1408 9.1408 10.1359 10.1359 k = 0.5000 0.2887 0.4659 ( 5386 PWs) bands (ev): -19.8459 -19.8459 -19.8412 -19.8412 -6.6305 -6.6305 -6.6216 -6.6216 -4.9191 -4.9191 -4.7590 -4.7590 -4.6696 -4.6696 -4.5420 -4.5420 -3.2456 -3.2456 -1.7665 -1.7665 -0.1364 -0.1364 0.1931 0.1931 1.3296 1.3296 1.4561 1.4561 4.3405 4.3405 5.3096 5.3096 5.6022 5.6022 5.7205 5.7205 6.2746 6.2746 6.4762 6.4762 6.7477 6.7477 8.2350 8.2350 8.7521 8.7521 8.8540 8.8540 9.0279 9.0279 10.1041 10.1041 k = 0.5000 0.2887 0.4448 ( 5394 PWs) bands (ev): -19.8463 -19.8463 -19.8412 -19.8412 -6.6304 -6.6304 -6.6210 -6.6210 -4.9282 -4.9282 -4.7553 -4.7553 -4.6725 -4.6725 -4.5373 -4.5373 -3.2878 -3.2878 -1.6628 -1.6628 -0.1950 -0.1950 0.1507 0.1507 1.4016 1.4016 1.5356 1.5356 4.3088 4.3088 5.2865 5.2865 5.6485 5.6485 5.7121 5.7121 6.3353 6.3353 6.3394 6.3394 6.7336 6.7336 8.2190 8.2190 8.7037 8.7037 8.8429 8.8429 8.9059 8.9059 10.0220 10.0220 k = 0.5000 0.2887 0.4236 ( 5394 PWs) bands (ev): -19.8467 -19.8467 -19.8411 -19.8411 -6.6302 -6.6302 -6.6204 -6.6204 -4.9373 -4.9373 -4.7532 -4.7532 -4.6735 -4.6735 -4.5328 -4.5328 -3.3272 -3.3272 -1.5569 -1.5569 -0.2513 -0.2513 0.1104 0.1104 1.4709 1.4709 1.6157 1.6157 4.2837 4.2837 5.2666 5.2666 5.6553 5.6553 5.7407 5.7407 6.1424 6.1424 6.4006 6.4006 6.7795 6.7795 8.2064 8.2064 8.6627 8.6627 8.7764 8.7764 8.8068 8.8068 9.9289 9.9289 k = 0.5000 0.2887 0.4024 ( 5392 PWs) bands (ev): -19.8470 -19.8470 -19.8411 -19.8411 -6.6300 -6.6300 -6.6198 -6.6198 -4.9465 -4.9465 -4.7530 -4.7530 -4.6725 -4.6725 -4.5285 -4.5285 -3.3639 -3.3639 -1.4491 -1.4491 -0.3052 -0.3052 0.0722 0.0722 1.5370 1.5370 1.6962 1.6962 4.2657 4.2657 5.2502 5.2502 5.6416 5.6416 5.7823 5.7823 5.9420 5.9420 6.4628 6.4628 6.8397 6.8397 8.1977 8.1977 8.6280 8.6280 8.6450 8.6450 8.7393 8.7393 9.8678 9.8678 k = 0.5000 0.2887 0.3812 ( 5382 PWs) bands (ev): -19.8474 -19.8474 -19.8411 -19.8411 -6.6298 -6.6298 -6.6193 -6.6193 -4.9558 -4.9558 -4.7545 -4.7545 -4.6695 -4.6695 -4.5245 -4.5245 -3.3979 -3.3979 -1.3396 -1.3396 -0.3566 -0.3566 0.0360 0.0360 1.5994 1.5994 1.7768 1.7768 4.2552 4.2552 5.2374 5.2374 5.6251 5.6251 5.7111 5.7111 5.8534 5.8534 6.5240 6.5240 6.9043 6.9043 8.1929 8.1929 8.5040 8.5040 8.6085 8.6085 8.6419 8.6419 9.8406 9.8406 k = 0.5000 0.2887 0.3600 ( 5378 PWs) bands (ev): -19.8478 -19.8478 -19.8411 -19.8411 -6.6295 -6.6295 -6.6188 -6.6188 -4.9650 -4.9650 -4.7572 -4.7572 -4.6650 -4.6650 -4.5206 -4.5206 -3.4294 -3.4294 -1.2288 -1.2288 -0.4051 -0.4051 0.0018 0.0018 1.6578 1.6578 1.8571 1.8571 4.2529 4.2529 5.2284 5.2284 5.5114 5.5114 5.6103 5.6103 5.8905 5.8905 6.5837 6.5837 6.9701 6.9701 8.1914 8.1914 8.3650 8.3650 8.5192 8.5192 8.5962 8.5962 9.8428 9.8428 k = 0.5000 0.2887 0.3389 ( 5390 PWs) bands (ev): -19.8481 -19.8481 -19.8411 -19.8411 -6.6292 -6.6292 -6.6184 -6.6184 -4.9742 -4.9742 -4.7609 -4.7609 -4.6593 -4.6593 -4.5171 -4.5171 -3.4584 -3.4584 -1.1172 -1.1172 -0.4504 -0.4504 -0.0303 -0.0303 1.7116 1.7116 1.9369 1.9369 4.2590 4.2590 5.2220 5.2220 5.3112 5.3112 5.5951 5.5951 5.9296 5.9296 6.6412 6.6412 7.0356 7.0356 8.1785 8.1785 8.2404 8.2404 8.3788 8.3788 8.5948 8.5948 9.8640 9.8640 k = 0.5000 0.2887 0.3177 ( 5392 PWs) bands (ev): -19.8485 -19.8485 -19.8411 -19.8411 -6.6289 -6.6289 -6.6181 -6.6181 -4.9832 -4.9832 -4.7650 -4.7650 -4.6529 -4.6529 -4.5137 -4.5137 -3.4851 -3.4851 -1.0059 -1.0059 -0.4918 -0.4918 -0.0604 -0.0604 1.7605 1.7605 2.0157 2.0157 4.2738 4.2738 5.1061 5.1061 5.2274 5.2274 5.5814 5.5814 5.9651 5.9651 6.6960 6.6960 7.0997 7.0997 8.0645 8.0645 8.2149 8.2149 8.2334 8.2334 8.6050 8.6050 9.8415 9.8415 k = 0.5000 0.2887 0.2965 ( 5394 PWs) bands (ev): -19.8488 -19.8488 -19.8412 -19.8412 -6.6285 -6.6285 -6.6179 -6.6179 -4.9921 -4.9921 -4.7694 -4.7694 -4.6460 -4.6460 -4.5106 -4.5106 -3.5096 -3.5096 -0.8969 -0.8969 -0.5275 -0.5275 -0.0884 -0.0884 1.8044 1.8044 2.0930 2.0930 4.2973 4.2973 4.9115 4.9115 5.2310 5.2310 5.5691 5.5691 5.9962 5.9962 6.7475 6.7475 7.1617 7.1617 7.9219 7.9219 8.0665 8.0665 8.2383 8.2383 8.6267 8.6267 9.8001 9.8001 k = 0.5000 0.2887 0.2753 ( 5396 PWs) bands (ev): -19.8492 -19.8492 -19.8412 -19.8412 -6.6281 -6.6281 -6.6177 -6.6177 -5.0007 -5.0007 -4.7738 -4.7738 -4.6389 -4.6389 -4.5077 -4.5077 -3.5318 -3.5318 -0.7961 -0.7961 -0.5520 -0.5520 -0.1144 -0.1144 1.8432 1.8432 2.1684 2.1684 4.3293 4.3293 4.7206 4.7206 5.2409 5.2409 5.5581 5.5581 6.0227 6.0227 6.7952 6.7952 7.2206 7.2206 7.7777 7.7777 7.9040 7.9040 8.2625 8.2625 8.6597 8.6597 9.7583 9.7583 k = 0.5000 0.2887 0.2542 ( 5400 PWs) bands (ev): -19.8495 -19.8495 -19.8412 -19.8412 -6.6277 -6.6277 -6.6176 -6.6176 -5.0090 -5.0090 -4.7781 -4.7781 -4.6317 -4.6317 -4.5051 -4.5051 -3.5520 -3.5520 -0.7235 -0.7235 -0.5457 -0.5457 -0.1383 -0.1383 1.8768 1.8768 2.2413 2.2413 4.3689 4.3689 4.5357 4.5357 5.2566 5.2566 5.5487 5.5487 6.0446 6.0446 6.8386 6.8386 7.2746 7.2746 7.6355 7.6355 7.7402 7.7402 8.2943 8.2943 8.7036 8.7036 9.7173 9.7173 k = 0.5000 0.2887 0.2330 ( 5400 PWs) bands (ev): -19.8498 -19.8498 -19.8413 -19.8413 -6.6273 -6.6273 -6.6175 -6.6175 -5.0170 -5.0170 -4.7822 -4.7822 -4.6246 -4.6246 -4.5028 -4.5028 -3.5703 -3.5703 -0.7058 -0.7058 -0.4828 -0.4828 -0.1599 -0.1599 1.9056 1.9056 2.3113 2.3113 4.3489 4.3489 4.4242 4.4242 5.2782 5.2782 5.5411 5.5411 6.0623 6.0623 6.8774 6.8774 7.3162 7.3162 7.5036 7.5036 7.5769 7.5769 8.3333 8.3333 8.7573 8.7573 9.6778 9.6778 k = 0.5000 0.2887 0.2118 ( 5394 PWs) bands (ev): -19.8501 -19.8501 -19.8413 -19.8413 -6.6269 -6.6269 -6.6175 -6.6175 -5.0245 -5.0245 -4.7860 -4.7860 -4.6176 -4.6176 -4.5007 -4.5007 -3.5866 -3.5866 -0.7194 -0.7194 -0.3879 -0.3879 -0.1790 -0.1790 1.9297 1.9297 2.3777 2.3777 4.1792 4.1792 4.4764 4.4764 5.3060 5.3060 5.5353 5.5353 6.0760 6.0760 6.9113 6.9113 7.2915 7.2915 7.4142 7.4142 7.4380 7.4380 8.3791 8.3791 8.8197 8.8197 9.6402 9.6402 k = 0.5000 0.2887 0.1906 ( 5386 PWs) bands (ev): -19.8503 -19.8503 -19.8414 -19.8414 -6.6265 -6.6265 -6.6176 -6.6176 -5.0315 -5.0315 -4.7895 -4.7895 -4.6110 -4.6110 -4.4989 -4.4989 -3.6011 -3.6011 -0.7406 -0.7406 -0.2880 -0.2880 -0.1930 -0.1930 1.9497 1.9497 2.4399 2.4399 4.0143 4.0143 4.5377 4.5377 5.3402 5.3402 5.5319 5.5319 6.0862 6.0862 6.9395 6.9395 7.1743 7.1743 7.2567 7.2567 7.4622 7.4622 8.4313 8.4313 8.8892 8.8892 9.6051 9.6051 k = 0.5000 0.2887 0.1694 ( 5388 PWs) bands (ev): -19.8506 -19.8506 -19.8414 -19.8414 -6.6260 -6.6260 -6.6177 -6.6177 -5.0379 -5.0379 -4.7927 -4.7927 -4.6048 -4.6048 -4.4974 -4.4974 -3.6139 -3.6139 -0.7625 -0.7625 -0.2291 -0.2291 -0.1639 -0.1639 1.9659 1.9659 2.4974 2.4974 3.8582 3.8582 4.6039 4.6039 5.3809 5.3809 5.5315 5.5315 6.0934 6.0934 6.9580 6.9580 7.0432 7.0432 7.1050 7.1050 7.5029 7.5029 8.4891 8.4891 8.9642 8.9642 9.5728 9.5728 k = 0.5000 0.2887 0.1483 ( 5400 PWs) bands (ev): -19.8508 -19.8508 -19.8414 -19.8414 -6.6256 -6.6256 -6.6179 -6.6179 -5.0437 -5.0437 -4.7956 -4.7956 -4.5990 -4.5990 -4.4961 -4.4961 -3.6250 -3.6250 -0.7832 -0.7832 -0.2352 -0.2352 -0.0711 -0.0711 1.9787 1.9787 2.5496 2.5496 3.7125 3.7125 4.6733 4.6733 5.4273 5.4273 5.5354 5.5354 6.0983 6.0983 6.8994 6.8994 6.9320 6.9320 7.0105 7.0105 7.5437 7.5437 8.5512 8.5512 9.0428 9.0428 9.5436 9.5436 k = 0.5000 0.2887 0.1271 ( 5396 PWs) bands (ev): -19.8510 -19.8510 -19.8415 -19.8415 -6.6252 -6.6252 -6.6181 -6.6181 -5.0489 -5.0489 -4.7981 -4.7981 -4.5938 -4.5938 -4.4951 -4.4951 -3.6345 -3.6345 -0.8017 -0.8017 -0.2460 -0.2460 0.0226 0.0226 1.9888 1.9888 2.5960 2.5960 3.5789 3.5789 4.7434 4.7434 5.4762 5.4762 5.5477 5.5477 6.1012 6.1012 6.7733 6.7733 6.7936 6.7936 7.0155 7.0155 7.5817 7.5817 8.6162 8.6162 9.1226 9.1226 9.5178 9.5178 k = 0.5000 0.2887 0.1059 ( 5392 PWs) bands (ev): -19.8511 -19.8511 -19.8415 -19.8415 -6.6248 -6.6248 -6.6183 -6.6183 -5.0533 -5.0533 -4.8002 -4.8002 -4.5892 -4.5892 -4.4942 -4.4942 -3.6425 -3.6425 -0.8177 -0.8177 -0.2559 -0.2559 0.1091 0.1091 1.9965 1.9965 2.6361 2.6361 3.4596 3.4596 4.8117 4.8117 5.5155 5.5155 5.5810 5.5810 6.1027 6.1027 6.6481 6.6481 6.6560 6.6560 7.0273 7.0273 7.6157 7.6157 8.6819 8.6819 9.2013 9.2013 9.4956 9.4956 k = 0.5000 0.2887 0.0847 ( 5402 PWs) bands (ev): -19.8512 -19.8512 -19.8415 -19.8415 -6.6244 -6.6244 -6.6186 -6.6186 -5.0570 -5.0570 -4.8019 -4.8019 -4.5853 -4.5853 -4.4936 -4.4936 -3.6489 -3.6489 -0.8309 -0.8309 -0.2642 -0.2642 0.1853 0.1853 2.0022 2.0022 2.6695 2.6695 3.3569 3.3569 4.8748 4.8748 5.5395 5.5395 5.6414 5.6414 6.1033 6.1033 6.5157 6.5157 6.5398 6.5398 7.0374 7.0374 7.6448 7.6448 8.7455 8.7455 9.2755 9.2755 9.4773 9.4773 k = 0.5000 0.2887 0.0635 ( 5406 PWs) bands (ev): -19.8514 -19.8514 -19.8416 -19.8416 -6.6241 -6.6241 -6.6188 -6.6188 -5.0599 -5.0599 -4.8032 -4.8032 -4.5822 -4.5822 -4.4932 -4.4932 -3.6539 -3.6539 -0.8413 -0.8413 -0.2707 -0.2707 0.2485 0.2485 2.0062 2.0062 2.6958 2.6958 3.2732 3.2732 4.9289 4.9289 5.5597 5.5597 5.7163 5.7163 6.1032 6.1032 6.3871 6.3871 6.4399 6.4399 7.0451 7.0451 7.6682 7.6682 8.8032 8.8032 9.3415 9.3415 9.4628 9.4628 k = 0.5000 0.2887 0.0424 ( 5390 PWs) bands (ev): -19.8514 -19.8514 -19.8416 -19.8416 -6.6238 -6.6238 -6.6190 -6.6190 -5.0619 -5.0619 -4.8042 -4.8042 -4.5800 -4.5800 -4.4929 -4.4929 -3.6575 -3.6575 -0.8488 -0.8488 -0.2753 -0.2753 0.2960 0.2960 2.0089 2.0089 2.7148 2.7148 3.2111 3.2111 4.9706 4.9706 5.5793 5.5793 5.7987 5.7987 6.1026 6.1026 6.2673 6.2673 6.3596 6.3596 7.0506 7.0506 7.6855 7.6855 8.8505 8.8505 9.3946 9.3946 9.4525 9.4525 k = 0.5000 0.2887 0.0212 ( 5390 PWs) bands (ev): -19.8515 -19.8515 -19.8416 -19.8416 -6.6236 -6.6236 -6.6191 -6.6191 -5.0632 -5.0632 -4.8048 -4.8048 -4.5786 -4.5786 -4.4927 -4.4927 -3.6596 -3.6596 -0.8533 -0.8533 -0.2781 -0.2781 0.3255 0.3255 2.0105 2.0105 2.7263 2.7263 3.1728 3.1728 4.9968 4.9968 5.5948 5.5948 5.8812 5.8812 6.1004 6.1004 6.1642 6.1642 6.3062 6.3062 7.0538 7.0538 7.6960 7.6960 8.8818 8.8818 9.4295 9.4295 9.4462 9.4462 k = 0.5000 0.2887-0.0000 ( 5386 PWs) bands (ev): -19.8515 -19.8515 -19.8416 -19.8416 -6.6236 -6.6236 -6.6192 -6.6192 -5.0636 -5.0636 -4.8050 -4.8050 -4.5781 -4.5781 -4.4927 -4.4927 -3.6603 -3.6603 -0.8548 -0.8548 -0.2791 -0.2791 0.3355 0.3355 2.0110 2.0110 2.7301 2.7301 3.1599 3.1599 5.0057 5.0057 5.6010 5.6010 5.9290 5.9290 6.0900 6.0900 6.1193 6.1193 6.2872 6.2872 7.0549 7.0549 7.6996 7.6996 8.8929 8.8929 9.4423 9.4423 9.4435 9.4435 k = 0.3333 0.5774-0.0000 ( 5352 PWs) bands (ev): -19.8465 -19.8465 -19.8465 -19.8465 -6.6502 -6.6502 -6.6011 -6.6011 -5.1091 -5.1091 -4.7522 -4.7522 -4.5874 -4.5874 -4.4961 -4.4961 -3.6359 -3.6359 -0.6261 -0.6261 -0.5315 -0.5315 0.3586 0.3586 2.3057 2.3057 2.3130 2.3130 3.1344 3.1344 5.5199 5.5199 5.5313 5.5313 5.5811 5.5811 6.1101 6.1101 6.1157 6.1157 7.1579 7.1579 7.2199 7.2199 7.2992 7.2992 7.3091 7.3091 10.1346 10.1346 10.1515 10.1515 k = 0.3333 0.5774 0.0212 ( 5370 PWs) bands (ev): -19.8465 -19.8465 -19.8465 -19.8465 -6.6502 -6.6502 -6.6011 -6.6011 -5.1087 -5.1087 -4.7522 -4.7522 -4.5877 -4.5877 -4.4963 -4.4963 -3.6351 -3.6351 -0.6248 -0.6248 -0.5303 -0.5303 0.3483 0.3483 2.3041 2.3041 2.3113 2.3113 3.1476 3.1476 5.5063 5.5063 5.5195 5.5195 5.5554 5.5554 6.1401 6.1401 6.1470 6.1470 7.1585 7.1585 7.2195 7.2195 7.2951 7.2951 7.3089 7.3089 10.1169 10.1169 10.1343 10.1343 k = 0.3333 0.5774 0.0424 ( 5376 PWs) bands (ev): -19.8465 -19.8465 -19.8465 -19.8465 -6.6500 -6.6500 -6.6013 -6.6013 -5.1074 -5.1074 -4.7521 -4.7521 -4.5884 -4.5884 -4.4968 -4.4968 -3.6329 -3.6329 -0.6209 -0.6209 -0.5267 -0.5267 0.3178 0.3178 2.2992 2.2992 2.3062 2.3062 3.1869 3.1869 5.4430 5.4430 5.4877 5.4877 5.5226 5.5226 6.2181 6.2181 6.2272 6.2272 7.1602 7.1602 7.2181 7.2181 7.2836 7.2836 7.3078 7.3078 10.0684 10.0684 10.0867 10.0867 k = 0.3333 0.5774 0.0635 ( 5376 PWs) bands (ev): -19.8464 -19.8464 -19.8464 -19.8464 -6.6498 -6.6498 -6.6015 -6.6015 -5.1053 -5.1053 -4.7520 -4.7520 -4.5896 -4.5896 -4.4976 -4.4976 -3.6291 -3.6291 -0.6144 -0.6144 -0.5206 -0.5206 0.2689 0.2689 2.2910 2.2910 2.2976 2.2976 3.2504 3.2504 5.3609 5.3609 5.4058 5.4058 5.5223 5.5223 6.3243 6.3243 6.3350 6.3350 7.1625 7.1625 7.2158 7.2158 7.2658 7.2658 7.3055 7.3055 9.9997 9.9997 10.0187 10.0187 k = 0.3333 0.5774 0.0847 ( 5370 PWs) bands (ev): -19.8464 -19.8464 -19.8464 -19.8464 -6.6494 -6.6494 -6.6019 -6.6019 -5.1023 -5.1023 -4.7518 -4.7518 -4.5913 -4.5913 -4.4987 -4.4987 -3.6237 -3.6237 -0.6053 -0.6053 -0.5122 -0.5122 0.2038 0.2038 2.2792 2.2792 2.2853 2.2853 3.3359 3.3359 5.2725 5.2725 5.3178 5.3178 5.5231 5.5231 6.4457 6.4457 6.4575 6.4575 7.1635 7.1635 7.2132 7.2132 7.2443 7.2443 7.3023 7.3023 9.9209 9.9209 9.9404 9.9404 k = 0.3333 0.5774 0.1059 ( 5364 PWs) bands (ev): -19.8463 -19.8463 -19.8463 -19.8463 -6.6490 -6.6490 -6.6023 -6.6023 -5.0984 -5.0984 -4.7516 -4.7516 -4.5934 -4.5934 -4.5001 -4.5001 -3.6168 -3.6168 -0.5936 -0.5936 -0.5014 -0.5014 0.1252 0.1252 2.2638 2.2638 2.2693 2.2693 3.4407 3.4407 5.1843 5.1843 5.2305 5.2305 5.5243 5.5243 6.5746 6.5746 6.5875 6.5875 7.1577 7.1577 7.2111 7.2111 7.2254 7.2254 7.2988 7.2988 9.8396 9.8396 9.8593 9.8593 k = 0.3333 0.5774 0.1271 ( 5385 PWs) bands (ev): -19.8462 -19.8462 -19.8462 -19.8462 -6.6485 -6.6485 -6.6029 -6.6029 -5.0938 -5.0938 -4.7515 -4.7515 -4.5960 -4.5960 -4.5018 -4.5018 -3.6083 -3.6083 -0.5794 -0.5794 -0.4882 -0.4882 0.0357 0.0357 2.2445 2.2445 2.2494 2.2494 3.5623 3.5623 5.0995 5.0995 5.1471 5.1471 5.5258 5.5258 6.7045 6.7045 6.7191 6.7191 7.1365 7.1365 7.2124 7.2124 7.2190 7.2190 7.2965 7.2965 9.7605 9.7605 9.7802 9.7802 k = 0.3333 0.5774 0.1483 ( 5379 PWs) bands (ev): -19.8461 -19.8461 -19.8461 -19.8461 -6.6479 -6.6479 -6.6035 -6.6035 -5.0884 -5.0884 -4.7513 -4.7513 -4.5989 -4.5989 -4.5038 -4.5038 -3.5981 -3.5981 -0.5626 -0.5626 -0.4726 -0.4726 -0.0623 -0.0623 2.2211 2.2211 2.2253 2.2253 3.6981 3.6981 5.0201 5.0201 5.0695 5.0695 5.5277 5.5277 6.8258 6.8258 6.8443 6.8443 7.1026 7.1026 7.2239 7.2239 7.2245 7.2245 7.3001 7.3001 9.6867 9.6867 9.7063 9.7063 k = 0.3333 0.5774 0.1694 ( 5379 PWs) bands (ev): -19.8460 -19.8460 -19.8460 -19.8460 -6.6473 -6.6473 -6.6042 -6.6042 -5.0822 -5.0822 -4.7511 -4.7511 -4.6022 -4.6022 -4.5059 -4.5059 -3.5863 -3.5863 -0.5433 -0.5433 -0.4548 -0.4548 -0.1669 -0.1669 2.1933 2.1933 2.1970 2.1970 3.8462 3.8462 4.9475 4.9475 4.9988 4.9988 5.5299 5.5299 6.9203 6.9203 6.9431 6.9431 7.0685 7.0685 7.2365 7.2365 7.2623 7.2623 7.3215 7.3215 9.6205 9.6205 9.6395 9.6395 k = 0.3333 0.5774 0.1906 ( 5403 PWs) bands (ev): -19.8458 -19.8458 -19.8458 -19.8458 -6.6466 -6.6466 -6.6050 -6.6050 -5.0753 -5.0753 -4.7510 -4.7510 -4.6059 -4.6059 -4.5083 -4.5083 -3.5728 -3.5728 -0.5215 -0.5215 -0.4346 -0.4346 -0.2761 -0.2761 2.1611 2.1611 2.1642 2.1642 4.0048 4.0048 4.8824 4.8824 4.9359 4.9359 5.5325 5.5325 6.9676 6.9676 6.9681 6.9681 7.0625 7.0625 7.2519 7.2519 7.3460 7.3460 7.3827 7.3827 9.5634 9.5634 9.5814 9.5814 k = 0.3333 0.5774 0.2118 ( 5391 PWs) bands (ev): -19.8457 -19.8457 -19.8457 -19.8457 -6.6458 -6.6458 -6.6059 -6.6059 -5.0677 -5.0677 -4.7510 -4.7510 -4.6097 -4.6097 -4.5108 -4.5108 -3.5575 -3.5575 -0.4972 -0.4972 -0.4131 -0.4131 -0.3878 -0.3878 2.1244 2.1244 2.1270 2.1270 4.1723 4.1723 4.8255 4.8255 4.8811 4.8811 5.5355 5.5355 6.9297 6.9297 6.9737 6.9737 7.0663 7.0663 7.2699 7.2699 7.4693 7.4693 7.4907 7.4907 9.5163 9.5163 9.5329 9.5329 k = 0.3333 0.5774 0.2330 ( 5391 PWs) bands (ev): -19.8455 -19.8455 -19.8455 -19.8455 -6.6451 -6.6451 -6.6068 -6.6068 -5.0594 -5.0594 -4.7511 -4.7511 -4.6139 -4.6139 -4.5134 -4.5134 -3.5403 -3.5403 -0.5040 -0.5040 -0.4705 -0.4705 -0.3869 -0.3869 2.0829 2.0829 2.0853 2.0853 4.3474 4.3474 4.7770 4.7770 4.8351 4.8351 5.5389 5.5389 6.8780 6.8780 6.9543 6.9543 7.0489 7.0489 7.2905 7.2905 7.6139 7.6139 7.6276 7.6276 9.4801 9.4801 9.4946 9.4946 k = 0.3333 0.5774 0.2542 ( 5397 PWs) bands (ev): -19.8453 -19.8453 -19.8453 -19.8453 -6.6443 -6.6443 -6.6078 -6.6078 -5.0506 -5.0506 -4.7513 -4.7513 -4.6182 -4.6182 -4.5161 -4.5161 -3.5213 -3.5213 -0.6201 -0.6201 -0.4414 -0.4414 -0.3600 -0.3600 2.0369 2.0369 2.0392 2.0392 4.5285 4.5285 4.7372 4.7372 4.7987 4.7987 5.5428 5.5428 6.8224 6.8224 6.9203 6.9203 7.0153 7.0153 7.3138 7.3138 7.7689 7.7689 7.7782 7.7782 9.4549 9.4549 9.4667 9.4667 k = 0.3333 0.5774 0.2753 ( 5397 PWs) bands (ev): -19.8452 -19.8452 -19.8452 -19.8452 -6.6435 -6.6435 -6.6089 -6.6089 -5.0411 -5.0411 -4.7517 -4.7517 -4.6226 -4.6226 -4.5188 -4.5188 -3.5003 -3.5003 -0.7367 -0.7367 -0.4099 -0.4099 -0.3308 -0.3308 1.9864 1.9864 1.9888 1.9888 4.7052 4.7052 4.7061 4.7061 4.7812 4.7812 5.5472 5.5472 6.7652 6.7652 6.8760 6.8760 6.9706 6.9706 7.3397 7.3397 7.9290 7.9290 7.9354 7.9354 9.4403 9.4403 9.4488 9.4488 k = 0.3333 0.5774 0.2965 ( 5385 PWs) bands (ev): -19.8450 -19.8450 -19.8450 -19.8450 -6.6428 -6.6428 -6.6099 -6.6099 -5.0312 -5.0312 -4.7522 -4.7522 -4.6272 -4.6272 -4.5216 -4.5216 -3.4772 -3.4772 -0.8533 -0.8533 -0.3761 -0.3761 -0.2994 -0.2994 1.9317 1.9317 1.9345 1.9345 4.6836 4.6836 4.7394 4.7394 4.9200 4.9200 5.5522 5.5522 6.7075 6.7075 6.8237 6.8237 6.9171 6.9171 7.3682 7.3682 8.0917 8.0917 8.0957 8.0957 9.4356 9.4356 9.4402 9.4402 k = 0.3333 0.5774 0.3177 ( 5376 PWs) bands (ev): -19.8448 -19.8448 -19.8448 -19.8448 -6.6420 -6.6420 -6.6110 -6.6110 -5.0209 -5.0209 -4.7530 -4.7530 -4.6318 -4.6318 -4.5243 -4.5243 -3.4520 -3.4520 -0.9693 -0.9693 -0.3400 -0.3400 -0.2658 -0.2658 1.8731 1.8731 1.8766 1.8766 4.6695 4.6695 4.7295 4.7295 5.1157 5.1157 5.5579 5.5579 6.6501 6.6501 6.7645 6.7645 6.8565 6.8565 7.3993 7.3993 8.2550 8.2550 8.2569 8.2569 9.4392 9.4392 9.4397 9.4397 k = 0.3333 0.5774 0.3389 ( 5376 PWs) bands (ev): -19.8446 -19.8446 -19.8446 -19.8446 -6.6413 -6.6413 -6.6122 -6.6122 -5.0102 -5.0102 -4.7541 -4.7541 -4.6364 -4.6364 -4.5269 -4.5269 -3.4247 -3.4247 -1.0843 -1.0843 -0.3016 -0.3016 -0.2302 -0.2302 1.8109 1.8109 1.8153 1.8153 4.6636 4.6636 4.7255 4.7255 5.3173 5.3173 5.5643 5.5643 6.5938 6.5938 6.6997 6.6997 6.7900 6.7900 7.4330 7.4330 8.4172 8.4172 8.4172 8.4172 9.4456 9.4456 9.4491 9.4491 k = 0.3333 0.5774 0.3600 ( 5400 PWs) bands (ev): -19.8444 -19.8444 -19.8444 -19.8444 -6.6406 -6.6406 -6.6133 -6.6133 -4.9992 -4.9992 -4.7554 -4.7554 -4.6410 -4.6410 -4.5295 -4.5295 -3.3950 -3.3950 -1.1979 -1.1979 -0.2611 -0.2611 -0.1925 -0.1925 1.7455 1.7455 1.7512 1.7512 4.6653 4.6653 4.7286 4.7286 5.5216 5.5216 5.5721 5.5721 6.5396 6.5396 6.6299 6.6299 6.7185 6.7185 7.4693 7.4693 8.5751 8.5751 8.5767 8.5767 9.4557 9.4557 9.4623 9.4623 k = 0.3333 0.5774 0.3812 ( 5388 PWs) bands (ev): -19.8442 -19.8442 -19.8442 -19.8442 -6.6400 -6.6400 -6.6144 -6.6144 -4.9879 -4.9879 -4.7570 -4.7570 -4.6455 -4.6455 -4.5319 -4.5319 -3.3630 -3.3630 -1.3100 -1.3100 -0.2183 -0.2183 -0.1527 -0.1527 1.6774 1.6774 1.6846 1.6846 4.6743 4.6743 4.7387 4.7387 5.5788 5.5788 5.7289 5.7289 6.4892 6.4892 6.5562 6.5562 6.6430 6.6430 7.5084 7.5084 8.7284 8.7284 8.7311 8.7311 9.4682 9.4682 9.4757 9.4757 k = 0.3333 0.5774 0.4024 ( 5376 PWs) bands (ev): -19.8441 -19.8441 -19.8440 -19.8440 -6.6394 -6.6394 -6.6156 -6.6156 -4.9765 -4.9765 -4.7590 -4.7590 -4.6498 -4.6498 -4.5342 -4.5342 -3.3286 -3.3286 -1.4201 -1.4201 -0.1735 -0.1735 -0.1111 -0.1111 1.6070 1.6070 1.6161 1.6161 4.6901 4.6901 4.7555 4.7555 5.5879 5.5879 5.9311 5.9311 6.4475 6.4475 6.4792 6.4792 6.5643 6.5643 7.5500 7.5500 8.8747 8.8747 8.8771 8.8771 9.4826 9.4826 9.4831 9.4831 k = 0.3333 0.5774 0.4236 ( 5373 PWs) bands (ev): -19.8439 -19.8439 -19.8439 -19.8439 -6.6388 -6.6388 -6.6166 -6.6166 -4.9651 -4.9651 -4.7612 -4.7612 -4.6540 -4.6540 -4.5364 -4.5364 -3.2917 -3.2917 -1.5282 -1.5282 -0.1266 -0.1266 -0.0675 -0.0675 1.5349 1.5349 1.5460 1.5460 4.7123 4.7123 4.7784 4.7784 5.5978 5.5978 6.1110 6.1110 6.3998 6.3998 6.4322 6.4322 6.4840 6.4840 7.5944 7.5944 9.0097 9.0097 9.0101 9.0101 9.4176 9.4176 9.5015 9.5015 k = 0.3333 0.5774 0.4448 ( 5373 PWs) bands (ev): -19.8437 -19.8437 -19.8437 -19.8437 -6.6383 -6.6383 -6.6177 -6.6177 -4.9536 -4.9536 -4.7639 -4.7639 -4.6580 -4.6580 -4.5383 -4.5383 -3.2521 -3.2521 -1.6340 -1.6340 -0.0778 -0.0778 -0.0222 -0.0222 1.4614 1.4614 1.4749 1.4749 4.7404 4.7404 4.8071 4.8071 5.6088 5.6088 6.2052 6.2052 6.3185 6.3185 6.3990 6.3990 6.5105 6.5105 7.6414 7.6414 9.1205 9.1205 9.1277 9.1277 9.3236 9.3236 9.5238 9.5238 k = 0.3333 0.5774 0.4659 ( 5370 PWs) bands (ev): -19.8435 -19.8435 -19.8435 -19.8435 -6.6378 -6.6378 -6.6187 -6.6187 -4.9422 -4.9422 -4.7669 -4.7669 -4.6618 -4.6618 -4.5401 -4.5401 -3.2100 -3.2100 -1.7374 -1.7374 -0.0271 -0.0271 0.0249 0.0249 1.3870 1.3870 1.4033 1.4033 4.7739 4.7739 4.8411 4.8411 5.6209 5.6209 6.2022 6.2022 6.2361 6.2361 6.3157 6.3157 6.6878 6.6878 7.6911 7.6911 9.1996 9.1996 9.2169 9.2169 9.2297 9.2297 9.5602 9.5602 k = 0.3333 0.5774 0.4871 ( 5370 PWs) bands (ev): -19.8434 -19.8434 -19.8434 -19.8434 -6.6374 -6.6374 -6.6197 -6.6197 -4.9310 -4.9310 -4.7702 -4.7702 -4.6653 -4.6653 -4.5418 -4.5418 -3.1651 -3.1651 -1.8383 -1.8383 0.0254 0.0254 0.0734 0.0734 1.3122 1.3122 1.3314 1.3314 4.8123 4.8123 4.8799 4.8799 5.6343 5.6343 6.1532 6.1532 6.1691 6.1691 6.2317 6.2317 6.8999 6.8999 7.7435 7.7435 9.1362 9.1362 9.2443 9.2443 9.2700 9.2700 9.6243 9.6243 k = 0.3333 0.5774 0.5083 ( 5370 PWs) bands (ev): -19.8433 -19.8433 -19.8433 -19.8433 -6.6371 -6.6371 -6.6206 -6.6206 -4.9201 -4.9201 -4.7740 -4.7740 -4.6685 -4.6685 -4.5432 -4.5432 -3.1174 -3.1174 -1.9365 -1.9365 0.0794 0.0794 0.1234 0.1234 1.2373 1.2373 1.2600 1.2600 4.8550 4.8550 4.9231 4.9231 5.6488 5.6488 6.0704 6.0704 6.1284 6.1284 6.1485 6.1485 7.1232 7.1232 7.7984 7.7984 9.0447 9.0447 9.2634 9.2634 9.2920 9.2920 9.7120 9.7120 k = 0.3333 0.5774 0.5295 ( 5388 PWs) bands (ev): -19.8431 -19.8431 -19.8431 -19.8431 -6.6367 -6.6367 -6.6214 -6.6214 -4.9095 -4.9095 -4.7780 -4.7780 -4.6714 -4.6714 -4.5444 -4.5444 -3.0670 -3.0670 -2.0319 -2.0319 0.1349 0.1349 0.1743 0.1743 1.1630 1.1630 1.1894 1.1894 4.9016 4.9016 4.9701 4.9701 5.6647 5.6647 5.9884 5.9884 6.0636 6.0636 6.0892 6.0892 7.3515 7.3515 7.8558 7.8558 8.9552 8.9552 9.2683 9.2683 9.2966 9.2966 9.8109 9.8109 k = 0.3333 0.5774 0.5507 ( 5376 PWs) bands (ev): -19.8430 -19.8430 -19.8430 -19.8430 -6.6365 -6.6365 -6.6221 -6.6221 -4.8994 -4.8994 -4.7823 -4.7823 -4.6739 -4.6739 -4.5455 -4.5455 -3.0137 -3.0137 -2.1244 -2.1244 0.1914 0.1914 0.2260 0.2260 1.0897 1.0897 1.1204 1.1204 4.9513 4.9513 5.0203 5.0203 5.6817 5.6817 5.9079 5.9079 5.9830 5.9830 6.0481 6.0481 7.5824 7.5824 7.9158 7.9158 8.8686 8.8686 9.2662 9.2662 9.2932 9.2932 9.9126 9.9126 k = 0.3333 0.5774 0.5718 ( 5379 PWs) bands (ev): -19.8429 -19.8429 -19.8429 -19.8429 -6.6363 -6.6363 -6.6227 -6.6227 -4.8900 -4.8900 -4.7867 -4.7867 -4.6761 -4.6761 -4.5464 -4.5464 -2.9577 -2.9577 -2.2138 -2.2138 0.2484 0.2484 0.2776 0.2776 1.0180 1.0180 1.0537 1.0537 5.0033 5.0033 5.0728 5.0728 5.6996 5.6996 5.8298 5.8298 5.9052 5.9052 6.0087 6.0087 7.8133 7.8133 7.9785 7.9785 8.7862 8.7862 9.2611 9.2611 9.2866 9.2866 10.0121 10.0121 k = 0.3333 0.5774 0.5930 ( 5391 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6361 -6.6361 -6.6232 -6.6232 -4.8813 -4.8813 -4.7912 -4.7912 -4.6779 -4.6779 -4.5471 -4.5471 -2.8990 -2.8990 -2.3000 -2.3000 0.3052 0.3052 0.3282 0.3282 0.9491 0.9491 0.9906 0.9906 5.0563 5.0563 5.1264 5.1264 5.7166 5.7166 5.7554 5.7554 5.8333 5.8333 5.9711 5.9711 8.0283 8.0283 8.0555 8.0555 8.7116 8.7116 9.2553 9.2553 9.2793 9.2793 10.0306 10.0306 k = 0.3333 0.5774 0.6142 ( 5394 PWs) bands (ev): -19.8428 -19.8428 -19.8428 -19.8428 -6.6360 -6.6360 -6.6236 -6.6236 -4.8737 -4.8737 -4.7955 -4.7955 -4.6793 -4.6793 -4.5477 -4.5477 -2.8379 -2.8379 -2.3825 -2.3825 0.3601 0.3601 0.3758 0.3758 0.8847 0.8847 0.9332 0.9332 5.1082 5.1082 5.1790 5.1790 5.6868 5.6868 5.7210 5.7210 5.7811 5.7811 5.9358 5.9358 8.1059 8.1059 8.2541 8.2541 8.6583 8.6583 9.2498 9.2498 9.2725 9.2725 9.7958 9.7958 k = 0.3333 0.5774 0.6354 ( 5394 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6359 -6.6359 -6.6239 -6.6239 -4.8677 -4.8677 -4.7992 -4.7992 -4.6803 -4.6803 -4.5480 -4.5480 -2.7754 -2.7754 -2.4604 -2.4604 0.4098 0.4098 0.4172 0.4172 0.8282 0.8282 0.8846 0.8846 5.1553 5.1553 5.2270 5.2270 5.6278 5.6278 5.6845 5.6845 5.7803 5.7803 5.9033 5.9033 8.1728 8.1728 8.3850 8.3850 8.6885 8.6885 9.2455 9.2455 9.2663 9.2663 9.5591 9.5591 k = 0.3333 0.5774 0.6566 ( 5394 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6358 -6.6358 -6.6241 -6.6241 -4.8636 -4.8636 -4.8018 -4.8018 -4.6810 -4.6810 -4.5483 -4.5483 -2.7151 -2.7151 -2.5299 -2.5299 0.4470 0.4470 0.4476 0.4476 0.7862 0.7862 0.8506 0.8506 5.1906 5.1906 5.2633 5.2633 5.5854 5.5854 5.6450 5.6450 5.7981 5.7981 5.8756 5.8756 8.2364 8.2364 8.3829 8.3829 8.8579 8.8579 9.2428 9.2428 9.2525 9.2525 9.3324 9.3324 k = 0.3333 0.5774 0.6777 ( 5382 PWs) bands (ev): -19.8427 -19.8427 -19.8427 -19.8427 -6.6358 -6.6358 -6.6242 -6.6242 -4.8622 -4.8622 -4.8028 -4.8028 -4.6812 -4.6812 -4.5483 -4.5483 -2.6802 -2.6802 -2.5679 -2.5679 0.4581 0.4581 0.4625 0.4625 0.7699 0.7699 0.8381 0.8381 5.2043 5.2043 5.2774 5.2774 5.5693 5.5693 5.6293 5.6293 5.8091 5.8091 5.8618 5.8618 8.2750 8.2750 8.3545 8.3545 9.0759 9.0759 9.0796 9.0796 9.2419 9.2419 9.2740 9.2740 Writing output data file BaGe3.save init_run : 0.19s CPU 0.32s WALL ( 1 calls) electrons : 175.87s CPU 178.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 175.87s CPU 178.24s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 253 calls) cegterg : 159.63s CPU 161.44s WALL ( 333 calls) Called by sum_band: Called by *egterg: h_psi : 91.93s CPU 94.02s WALL ( 5669 calls) s_psi : 2.98s CPU 3.13s WALL ( 5669 calls) g_psi : 0.13s CPU 0.11s WALL ( 5083 calls) cdiaghg : 63.28s CPU 63.26s WALL ( 5336 calls) cegterg:over : 5.91s CPU 5.74s WALL ( 5083 calls) cegterg:upda : 3.34s CPU 3.16s WALL ( 5083 calls) cegterg:last : 1.95s CPU 1.98s WALL ( 873 calls) cdiaghg:chol : 2.60s CPU 2.57s WALL ( 5336 calls) cdiaghg:inve : 1.45s CPU 1.51s WALL ( 5336 calls) cdiaghg:para : 3.36s CPU 3.43s WALL ( 10672 calls) Called by h_psi: h_psi:vloc : 83.56s CPU 85.89s WALL ( 5669 calls) h_psi:vnl : 8.28s CPU 8.02s WALL ( 5669 calls) add_vuspsi : 4.20s CPU 3.79s WALL ( 5669 calls) General routines calbec : 4.08s CPU 4.22s WALL ( 5669 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 80.83s CPU 83.11s WALL ( 612580 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.14s WALL ( 506 calls) Parallel routines fft_scatter : 50.64s CPU 52.09s WALL ( 612603 calls) PWSCF : 3m18.87s CPU 3m32.60s WALL This run was terminated on: 23:35:44 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=