Program PWSCF v.5.4.0 starts on 12Feb2017 at 3: 0:12 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./HfCuP.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 18 5 1058 636 101 Max 28 19 6 1063 657 108 Sum 955 673 199 38155 23307 3791 bravais-lattice index = 14 lattice parameter (alat) = 7.1791 a.u. unit-cell volume = 519.5728 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.179069 celldm(2)= 1.000000 celldm(3)= 1.621479 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.621479 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616721 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 351 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0028490 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0028490 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0028490 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0028490 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0028490 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0028490 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0028490 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0028490 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0028490 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0028490 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0028490 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0028490 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0028490 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0028490 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0028490 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0028490 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0028490 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0028490 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0028490 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0028490 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0028490 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0028490 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0028490 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028490 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0028490 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0028490 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0028490 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0028490 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0028490 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0028490 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0028490 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0028490 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0028490 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0028490 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0028490 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0028490 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0028490 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0028490 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0028490 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0028490 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0028490 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0028490 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0028490 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0028490 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0028490 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0028490 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0028490 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028490 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028490 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0028490 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0028490 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0028490 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0028490 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0028490 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0028490 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0028490 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0028490 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0028490 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0028490 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0028490 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0028490 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0028490 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028490 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0028490 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0028490 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0028490 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0028490 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0028490 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0028490 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0028490 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0028490 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0028490 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0028490 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0028490 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0028490 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0028490 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028490 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028490 k( 80) = ( 0.3273810 0.5670404 -0.0000000), wk = 0.0028490 k( 81) = ( 0.3214286 0.5567306 -0.0000000), wk = 0.0028490 k( 82) = ( 0.3154762 0.5464208 -0.0000000), wk = 0.0028490 k( 83) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0028490 k( 84) = ( 0.3035714 0.5258011 -0.0000000), wk = 0.0028490 k( 85) = ( 0.2976190 0.5154913 -0.0000000), wk = 0.0028490 k( 86) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0028490 k( 87) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0028490 k( 88) = ( 0.2797619 0.4845618 -0.0000000), wk = 0.0028490 k( 89) = ( 0.2738095 0.4742520 -0.0000000), wk = 0.0028490 k( 90) = ( 0.2678571 0.4639422 -0.0000000), wk = 0.0028490 k( 91) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0028490 k( 92) = ( 0.2559524 0.4433225 -0.0000000), wk = 0.0028490 k( 93) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0028490 k( 94) = ( 0.2440476 0.4227029 -0.0000000), wk = 0.0028490 k( 95) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0028490 k( 96) = ( 0.2321429 0.4020832 -0.0000000), wk = 0.0028490 k( 97) = ( 0.2261905 0.3917734 -0.0000000), wk = 0.0028490 k( 98) = ( 0.2202381 0.3814636 -0.0000000), wk = 0.0028490 k( 99) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0028490 k( 100) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0028490 k( 101) = ( 0.2023810 0.3505341 -0.0000000), wk = 0.0028490 k( 102) = ( 0.1964286 0.3402243 -0.0000000), wk = 0.0028490 k( 103) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0028490 k( 104) = ( 0.1845238 0.3196046 -0.0000000), wk = 0.0028490 k( 105) = ( 0.1785714 0.3092948 -0.0000000), wk = 0.0028490 k( 106) = ( 0.1726190 0.2989850 -0.0000000), wk = 0.0028490 k( 107) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0028490 k( 108) = ( 0.1607143 0.2783653 -0.0000000), wk = 0.0028490 k( 109) = ( 0.1547619 0.2680555 -0.0000000), wk = 0.0028490 k( 110) = ( 0.1488095 0.2577456 -0.0000000), wk = 0.0028490 k( 111) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0028490 k( 112) = ( 0.1369048 0.2371260 -0.0000000), wk = 0.0028490 k( 113) = ( 0.1309524 0.2268162 -0.0000000), wk = 0.0028490 k( 114) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0028490 k( 115) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0028490 k( 116) = ( 0.1130952 0.1958867 -0.0000000), wk = 0.0028490 k( 117) = ( 0.1071429 0.1855769 -0.0000000), wk = 0.0028490 k( 118) = ( 0.1011905 0.1752671 -0.0000000), wk = 0.0028490 k( 119) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0028490 k( 120) = ( 0.0892857 0.1546474 -0.0000000), wk = 0.0028490 k( 121) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0028490 k( 122) = ( 0.0773810 0.1340277 -0.0000000), wk = 0.0028490 k( 123) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0028490 k( 124) = ( 0.0654762 0.1134081 -0.0000000), wk = 0.0028490 k( 125) = ( 0.0595238 0.1030983 -0.0000000), wk = 0.0028490 k( 126) = ( 0.0535714 0.0927884 -0.0000000), wk = 0.0028490 k( 127) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0028490 k( 128) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0028490 k( 129) = ( 0.0357143 0.0618590 -0.0000000), wk = 0.0028490 k( 130) = ( 0.0297619 0.0515491 -0.0000000), wk = 0.0028490 k( 131) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0028490 k( 132) = ( 0.0178571 0.0309295 -0.0000000), wk = 0.0028490 k( 133) = ( 0.0119048 0.0206196 -0.0000000), wk = 0.0028490 k( 134) = ( 0.0059524 0.0103098 -0.0000000), wk = 0.0028490 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 137) = ( 0.0000000 0.0000000 0.0118600), wk = 0.0028490 k( 138) = ( 0.0000000 0.0000000 0.0237200), wk = 0.0028490 k( 139) = ( 0.0000000 0.0000000 0.0355800), wk = 0.0028490 k( 140) = ( 0.0000000 0.0000000 0.0474401), wk = 0.0028490 k( 141) = ( 0.0000000 0.0000000 0.0593001), wk = 0.0028490 k( 142) = ( 0.0000000 0.0000000 0.0711601), wk = 0.0028490 k( 143) = ( 0.0000000 0.0000000 0.0830201), wk = 0.0028490 k( 144) = ( 0.0000000 0.0000000 0.0948801), wk = 0.0028490 k( 145) = ( 0.0000000 0.0000000 0.1067401), wk = 0.0028490 k( 146) = ( 0.0000000 0.0000000 0.1186001), wk = 0.0028490 k( 147) = ( 0.0000000 0.0000000 0.1304602), wk = 0.0028490 k( 148) = ( 0.0000000 0.0000000 0.1423202), wk = 0.0028490 k( 149) = ( 0.0000000 0.0000000 0.1541802), wk = 0.0028490 k( 150) = ( 0.0000000 0.0000000 0.1660402), wk = 0.0028490 k( 151) = ( 0.0000000 0.0000000 0.1779002), wk = 0.0028490 k( 152) = ( 0.0000000 0.0000000 0.1897602), wk = 0.0028490 k( 153) = ( 0.0000000 0.0000000 0.2016203), wk = 0.0028490 k( 154) = ( 0.0000000 0.0000000 0.2134803), wk = 0.0028490 k( 155) = ( 0.0000000 0.0000000 0.2253403), wk = 0.0028490 k( 156) = ( 0.0000000 0.0000000 0.2372003), wk = 0.0028490 k( 157) = ( 0.0000000 0.0000000 0.2490603), wk = 0.0028490 k( 158) = ( 0.0000000 0.0000000 0.2609203), wk = 0.0028490 k( 159) = ( 0.0000000 0.0000000 0.2727803), wk = 0.0028490 k( 160) = ( 0.0000000 0.0000000 0.2846404), wk = 0.0028490 k( 161) = ( 0.0000000 0.0000000 0.2965004), wk = 0.0028490 k( 162) = ( 0.0000000 0.0000000 0.3083604), wk = 0.0028490 k( 163) = ( 0.0000000 0.0000000 0.3083604), wk = 0.0028490 k( 164) = ( 0.0104167 0.0060141 0.3083604), wk = 0.0028490 k( 165) = ( 0.0208333 0.0120281 0.3083604), wk = 0.0028490 k( 166) = ( 0.0312500 0.0180422 0.3083604), wk = 0.0028490 k( 167) = ( 0.0416667 0.0240563 0.3083604), wk = 0.0028490 k( 168) = ( 0.0520833 0.0300703 0.3083604), wk = 0.0028490 k( 169) = ( 0.0625000 0.0360844 0.3083604), wk = 0.0028490 k( 170) = ( 0.0729167 0.0420985 0.3083604), wk = 0.0028490 k( 171) = ( 0.0833333 0.0481125 0.3083604), wk = 0.0028490 k( 172) = ( 0.0937500 0.0541266 0.3083604), wk = 0.0028490 k( 173) = ( 0.1041667 0.0601407 0.3083604), wk = 0.0028490 k( 174) = ( 0.1145833 0.0661547 0.3083604), wk = 0.0028490 k( 175) = ( 0.1250000 0.0721688 0.3083604), wk = 0.0028490 k( 176) = ( 0.1354167 0.0781829 0.3083604), wk = 0.0028490 k( 177) = ( 0.1458333 0.0841969 0.3083604), wk = 0.0028490 k( 178) = ( 0.1562500 0.0902110 0.3083604), wk = 0.0028490 k( 179) = ( 0.1666667 0.0962250 0.3083604), wk = 0.0028490 k( 180) = ( 0.1770833 0.1022391 0.3083604), wk = 0.0028490 k( 181) = ( 0.1875000 0.1082532 0.3083604), wk = 0.0028490 k( 182) = ( 0.1979167 0.1142672 0.3083604), wk = 0.0028490 k( 183) = ( 0.2083333 0.1202813 0.3083604), wk = 0.0028490 k( 184) = ( 0.2187500 0.1262954 0.3083604), wk = 0.0028490 k( 185) = ( 0.2291667 0.1323094 0.3083604), wk = 0.0028490 k( 186) = ( 0.2395833 0.1383235 0.3083604), wk = 0.0028490 k( 187) = ( 0.2500000 0.1443376 0.3083604), wk = 0.0028490 k( 188) = ( 0.2604167 0.1503516 0.3083604), wk = 0.0028490 k( 189) = ( 0.2708333 0.1563657 0.3083604), wk = 0.0028490 k( 190) = ( 0.2812500 0.1623798 0.3083604), wk = 0.0028490 k( 191) = ( 0.2916667 0.1683938 0.3083604), wk = 0.0028490 k( 192) = ( 0.3020833 0.1744079 0.3083604), wk = 0.0028490 k( 193) = ( 0.3125000 0.1804220 0.3083604), wk = 0.0028490 k( 194) = ( 0.3229167 0.1864360 0.3083604), wk = 0.0028490 k( 195) = ( 0.3333333 0.1924501 0.3083604), wk = 0.0028490 k( 196) = ( 0.3437500 0.1984642 0.3083604), wk = 0.0028490 k( 197) = ( 0.3541667 0.2044782 0.3083604), wk = 0.0028490 k( 198) = ( 0.3645833 0.2104923 0.3083604), wk = 0.0028490 k( 199) = ( 0.3750000 0.2165064 0.3083604), wk = 0.0028490 k( 200) = ( 0.3854167 0.2225204 0.3083604), wk = 0.0028490 k( 201) = ( 0.3958333 0.2285345 0.3083604), wk = 0.0028490 k( 202) = ( 0.4062500 0.2345485 0.3083604), wk = 0.0028490 k( 203) = ( 0.4166667 0.2405626 0.3083604), wk = 0.0028490 k( 204) = ( 0.4270833 0.2465767 0.3083604), wk = 0.0028490 k( 205) = ( 0.4375000 0.2525907 0.3083604), wk = 0.0028490 k( 206) = ( 0.4479167 0.2586048 0.3083604), wk = 0.0028490 k( 207) = ( 0.4583333 0.2646189 0.3083604), wk = 0.0028490 k( 208) = ( 0.4687500 0.2706329 0.3083604), wk = 0.0028490 k( 209) = ( 0.4791667 0.2766470 0.3083604), wk = 0.0028490 k( 210) = ( 0.4895833 0.2826611 0.3083604), wk = 0.0028490 k( 211) = ( 0.5000000 0.2886751 0.3083604), wk = 0.0028490 k( 212) = ( 0.5000000 0.2886751 0.3083604), wk = 0.0028490 k( 213) = ( 0.4940476 0.2989850 0.3083604), wk = 0.0028490 k( 214) = ( 0.4880952 0.3092948 0.3083604), wk = 0.0028490 k( 215) = ( 0.4821429 0.3196046 0.3083604), wk = 0.0028490 k( 216) = ( 0.4761905 0.3299144 0.3083604), wk = 0.0028490 k( 217) = ( 0.4702381 0.3402243 0.3083604), wk = 0.0028490 k( 218) = ( 0.4642857 0.3505341 0.3083604), wk = 0.0028490 k( 219) = ( 0.4583333 0.3608439 0.3083604), wk = 0.0028490 k( 220) = ( 0.4523810 0.3711537 0.3083604), wk = 0.0028490 k( 221) = ( 0.4464286 0.3814636 0.3083604), wk = 0.0028490 k( 222) = ( 0.4404762 0.3917734 0.3083604), wk = 0.0028490 k( 223) = ( 0.4345238 0.4020832 0.3083604), wk = 0.0028490 k( 224) = ( 0.4285714 0.4123930 0.3083604), wk = 0.0028490 k( 225) = ( 0.4226190 0.4227029 0.3083604), wk = 0.0028490 k( 226) = ( 0.4166667 0.4330127 0.3083604), wk = 0.0028490 k( 227) = ( 0.4107143 0.4433225 0.3083604), wk = 0.0028490 k( 228) = ( 0.4047619 0.4536324 0.3083604), wk = 0.0028490 k( 229) = ( 0.3988095 0.4639422 0.3083604), wk = 0.0028490 k( 230) = ( 0.3928571 0.4742520 0.3083604), wk = 0.0028490 k( 231) = ( 0.3869048 0.4845618 0.3083604), wk = 0.0028490 k( 232) = ( 0.3809524 0.4948717 0.3083604), wk = 0.0028490 k( 233) = ( 0.3750000 0.5051815 0.3083604), wk = 0.0028490 k( 234) = ( 0.3690476 0.5154913 0.3083604), wk = 0.0028490 k( 235) = ( 0.3630952 0.5258011 0.3083604), wk = 0.0028490 k( 236) = ( 0.3571429 0.5361110 0.3083604), wk = 0.0028490 k( 237) = ( 0.3511905 0.5464208 0.3083604), wk = 0.0028490 k( 238) = ( 0.3452381 0.5567306 0.3083604), wk = 0.0028490 k( 239) = ( 0.3392857 0.5670404 0.3083604), wk = 0.0028490 k( 240) = ( 0.3333333 0.5773503 0.3083604), wk = 0.0028490 k( 241) = ( 0.3333333 0.5773503 0.3083604), wk = 0.0028490 k( 242) = ( 0.3273810 0.5670404 0.3083604), wk = 0.0028490 k( 243) = ( 0.3214286 0.5567306 0.3083604), wk = 0.0028490 k( 244) = ( 0.3154762 0.5464208 0.3083604), wk = 0.0028490 k( 245) = ( 0.3095238 0.5361110 0.3083604), wk = 0.0028490 k( 246) = ( 0.3035714 0.5258011 0.3083604), wk = 0.0028490 k( 247) = ( 0.2976190 0.5154913 0.3083604), wk = 0.0028490 k( 248) = ( 0.2916667 0.5051815 0.3083604), wk = 0.0028490 k( 249) = ( 0.2857143 0.4948717 0.3083604), wk = 0.0028490 k( 250) = ( 0.2797619 0.4845618 0.3083604), wk = 0.0028490 k( 251) = ( 0.2738095 0.4742520 0.3083604), wk = 0.0028490 k( 252) = ( 0.2678571 0.4639422 0.3083604), wk = 0.0028490 k( 253) = ( 0.2619048 0.4536324 0.3083604), wk = 0.0028490 k( 254) = ( 0.2559524 0.4433225 0.3083604), wk = 0.0028490 k( 255) = ( 0.2500000 0.4330127 0.3083604), wk = 0.0028490 k( 256) = ( 0.2440476 0.4227029 0.3083604), wk = 0.0028490 k( 257) = ( 0.2380952 0.4123931 0.3083604), wk = 0.0028490 k( 258) = ( 0.2321429 0.4020832 0.3083604), wk = 0.0028490 k( 259) = ( 0.2261905 0.3917734 0.3083604), wk = 0.0028490 k( 260) = ( 0.2202381 0.3814636 0.3083604), wk = 0.0028490 k( 261) = ( 0.2142857 0.3711537 0.3083604), wk = 0.0028490 k( 262) = ( 0.2083333 0.3608439 0.3083604), wk = 0.0028490 k( 263) = ( 0.2023810 0.3505341 0.3083604), wk = 0.0028490 k( 264) = ( 0.1964286 0.3402243 0.3083604), wk = 0.0028490 k( 265) = ( 0.1904762 0.3299144 0.3083604), wk = 0.0028490 k( 266) = ( 0.1845238 0.3196046 0.3083604), wk = 0.0028490 k( 267) = ( 0.1785714 0.3092948 0.3083604), wk = 0.0028490 k( 268) = ( 0.1726190 0.2989850 0.3083604), wk = 0.0028490 k( 269) = ( 0.1666667 0.2886751 0.3083604), wk = 0.0028490 k( 270) = ( 0.1607143 0.2783653 0.3083604), wk = 0.0028490 k( 271) = ( 0.1547619 0.2680555 0.3083604), wk = 0.0028490 k( 272) = ( 0.1488095 0.2577456 0.3083604), wk = 0.0028490 k( 273) = ( 0.1428571 0.2474358 0.3083604), wk = 0.0028490 k( 274) = ( 0.1369048 0.2371260 0.3083604), wk = 0.0028490 k( 275) = ( 0.1309524 0.2268162 0.3083604), wk = 0.0028490 k( 276) = ( 0.1250000 0.2165064 0.3083604), wk = 0.0028490 k( 277) = ( 0.1190476 0.2061965 0.3083604), wk = 0.0028490 k( 278) = ( 0.1130952 0.1958867 0.3083604), wk = 0.0028490 k( 279) = ( 0.1071429 0.1855769 0.3083604), wk = 0.0028490 k( 280) = ( 0.1011905 0.1752671 0.3083604), wk = 0.0028490 k( 281) = ( 0.0952381 0.1649572 0.3083604), wk = 0.0028490 k( 282) = ( 0.0892857 0.1546474 0.3083604), wk = 0.0028490 k( 283) = ( 0.0833333 0.1443376 0.3083604), wk = 0.0028490 k( 284) = ( 0.0773810 0.1340277 0.3083604), wk = 0.0028490 k( 285) = ( 0.0714286 0.1237179 0.3083604), wk = 0.0028490 k( 286) = ( 0.0654762 0.1134081 0.3083604), wk = 0.0028490 k( 287) = ( 0.0595238 0.1030983 0.3083604), wk = 0.0028490 k( 288) = ( 0.0535714 0.0927884 0.3083604), wk = 0.0028490 k( 289) = ( 0.0476191 0.0824786 0.3083604), wk = 0.0028490 k( 290) = ( 0.0416667 0.0721688 0.3083604), wk = 0.0028490 k( 291) = ( 0.0357143 0.0618590 0.3083604), wk = 0.0028490 k( 292) = ( 0.0297619 0.0515491 0.3083604), wk = 0.0028490 k( 293) = ( 0.0238095 0.0412393 0.3083604), wk = 0.0028490 k( 294) = ( 0.0178571 0.0309295 0.3083604), wk = 0.0028490 k( 295) = ( 0.0119048 0.0206196 0.3083604), wk = 0.0028490 k( 296) = ( 0.0059524 0.0103098 0.3083604), wk = 0.0028490 k( 297) = ( 0.0000000 0.0000000 0.3083604), wk = 0.0028490 k( 298) = ( 0.5000000 0.2886751 0.3083604), wk = 0.0028490 k( 299) = ( 0.5000000 0.2886751 0.2965004), wk = 0.0028490 k( 300) = ( 0.5000000 0.2886751 0.2846404), wk = 0.0028490 k( 301) = ( 0.5000000 0.2886751 0.2727803), wk = 0.0028490 k( 302) = ( 0.5000000 0.2886751 0.2609203), wk = 0.0028490 k( 303) = ( 0.5000000 0.2886751 0.2490603), wk = 0.0028490 k( 304) = ( 0.5000000 0.2886751 0.2372003), wk = 0.0028490 k( 305) = ( 0.5000000 0.2886751 0.2253403), wk = 0.0028490 k( 306) = ( 0.5000000 0.2886751 0.2134803), wk = 0.0028490 k( 307) = ( 0.5000000 0.2886751 0.2016203), wk = 0.0028490 k( 308) = ( 0.5000000 0.2886751 0.1897602), wk = 0.0028490 k( 309) = ( 0.5000000 0.2886751 0.1779002), wk = 0.0028490 k( 310) = ( 0.5000000 0.2886751 0.1660402), wk = 0.0028490 k( 311) = ( 0.5000000 0.2886751 0.1541802), wk = 0.0028490 k( 312) = ( 0.5000000 0.2886751 0.1423202), wk = 0.0028490 k( 313) = ( 0.5000000 0.2886751 0.1304602), wk = 0.0028490 k( 314) = ( 0.5000000 0.2886751 0.1186001), wk = 0.0028490 k( 315) = ( 0.5000000 0.2886751 0.1067401), wk = 0.0028490 k( 316) = ( 0.5000000 0.2886751 0.0948801), wk = 0.0028490 k( 317) = ( 0.5000000 0.2886751 0.0830201), wk = 0.0028490 k( 318) = ( 0.5000000 0.2886751 0.0711601), wk = 0.0028490 k( 319) = ( 0.5000000 0.2886751 0.0593001), wk = 0.0028490 k( 320) = ( 0.5000000 0.2886751 0.0474401), wk = 0.0028490 k( 321) = ( 0.5000000 0.2886751 0.0355800), wk = 0.0028490 k( 322) = ( 0.5000000 0.2886751 0.0237200), wk = 0.0028490 k( 323) = ( 0.5000000 0.2886751 0.0118600), wk = 0.0028490 k( 324) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028490 k( 325) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028490 k( 326) = ( 0.3333333 0.5773503 0.0118600), wk = 0.0028490 k( 327) = ( 0.3333333 0.5773503 0.0237200), wk = 0.0028490 k( 328) = ( 0.3333333 0.5773503 0.0355800), wk = 0.0028490 k( 329) = ( 0.3333333 0.5773503 0.0474401), wk = 0.0028490 k( 330) = ( 0.3333333 0.5773503 0.0593001), wk = 0.0028490 k( 331) = ( 0.3333333 0.5773503 0.0711601), wk = 0.0028490 k( 332) = ( 0.3333333 0.5773503 0.0830201), wk = 0.0028490 k( 333) = ( 0.3333333 0.5773503 0.0948801), wk = 0.0028490 k( 334) = ( 0.3333333 0.5773503 0.1067401), wk = 0.0028490 k( 335) = ( 0.3333333 0.5773503 0.1186001), wk = 0.0028490 k( 336) = ( 0.3333333 0.5773503 0.1304602), wk = 0.0028490 k( 337) = ( 0.3333333 0.5773503 0.1423202), wk = 0.0028490 k( 338) = ( 0.3333333 0.5773503 0.1541802), wk = 0.0028490 k( 339) = ( 0.3333333 0.5773503 0.1660402), wk = 0.0028490 k( 340) = ( 0.3333333 0.5773503 0.1779002), wk = 0.0028490 k( 341) = ( 0.3333333 0.5773503 0.1897602), wk = 0.0028490 k( 342) = ( 0.3333333 0.5773503 0.2016203), wk = 0.0028490 k( 343) = ( 0.3333333 0.5773503 0.2134803), wk = 0.0028490 k( 344) = ( 0.3333333 0.5773503 0.2253403), wk = 0.0028490 k( 345) = ( 0.3333333 0.5773503 0.2372003), wk = 0.0028490 k( 346) = ( 0.3333333 0.5773503 0.2490603), wk = 0.0028490 k( 347) = ( 0.3333333 0.5773503 0.2609203), wk = 0.0028490 k( 348) = ( 0.3333333 0.5773503 0.2727803), wk = 0.0028490 k( 349) = ( 0.3333333 0.5773503 0.2846404), wk = 0.0028490 k( 350) = ( 0.3333333 0.5773503 0.2965004), wk = 0.0028490 k( 351) = ( 0.3333333 0.5773503 0.3083604), wk = 0.0028490 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 2) = ( 0.0104167 -0.0000000 -0.0000000), wk = 0.0028490 k( 3) = ( 0.0208333 -0.0000000 -0.0000000), wk = 0.0028490 k( 4) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0028490 k( 5) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0028490 k( 6) = ( 0.0520833 0.0000000 -0.0000000), wk = 0.0028490 k( 7) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0028490 k( 8) = ( 0.0729167 0.0000000 0.0000000), wk = 0.0028490 k( 9) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0028490 k( 10) = ( 0.0937500 0.0000000 -0.0000000), wk = 0.0028490 k( 11) = ( 0.1041667 0.0000000 -0.0000000), wk = 0.0028490 k( 12) = ( 0.1145833 -0.0000000 -0.0000000), wk = 0.0028490 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0028490 k( 14) = ( 0.1354167 0.0000000 -0.0000000), wk = 0.0028490 k( 15) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0028490 k( 16) = ( 0.1562500 -0.0000000 -0.0000000), wk = 0.0028490 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0028490 k( 18) = ( 0.1770833 -0.0000000 -0.0000000), wk = 0.0028490 k( 19) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0028490 k( 20) = ( 0.1979167 0.0000000 -0.0000000), wk = 0.0028490 k( 21) = ( 0.2083333 0.0000000 -0.0000000), wk = 0.0028490 k( 22) = ( 0.2187500 0.0000000 -0.0000000), wk = 0.0028490 k( 23) = ( 0.2291667 0.0000000 -0.0000000), wk = 0.0028490 k( 24) = ( 0.2395833 -0.0000000 -0.0000000), wk = 0.0028490 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0028490 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0028490 k( 27) = ( 0.2708333 0.0000000 0.0000000), wk = 0.0028490 k( 28) = ( 0.2812500 0.0000000 -0.0000000), wk = 0.0028490 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0028490 k( 30) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0028490 k( 31) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0028490 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0028490 k( 33) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0028490 k( 34) = ( 0.3437500 -0.0000000 -0.0000000), wk = 0.0028490 k( 35) = ( 0.3541667 -0.0000000 -0.0000000), wk = 0.0028490 k( 36) = ( 0.3645833 -0.0000000 0.0000000), wk = 0.0028490 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0028490 k( 38) = ( 0.3854167 0.0000000 -0.0000000), wk = 0.0028490 k( 39) = ( 0.3958333 0.0000000 -0.0000000), wk = 0.0028490 k( 40) = ( 0.4062500 0.0000000 -0.0000000), wk = 0.0028490 k( 41) = ( 0.4166667 0.0000000 -0.0000000), wk = 0.0028490 k( 42) = ( 0.4270833 -0.0000000 0.0000000), wk = 0.0028490 k( 43) = ( 0.4375000 0.0000000 -0.0000000), wk = 0.0028490 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0028490 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0028490 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0028490 k( 47) = ( 0.4791667 -0.0000000 -0.0000000), wk = 0.0028490 k( 48) = ( 0.4895833 -0.0000000 -0.0000000), wk = 0.0028490 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028490 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028490 k( 51) = ( 0.4940476 0.0119048 -0.0000000), wk = 0.0028490 k( 52) = ( 0.4880952 0.0238095 -0.0000000), wk = 0.0028490 k( 53) = ( 0.4821429 0.0357143 -0.0000000), wk = 0.0028490 k( 54) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0028490 k( 55) = ( 0.4702381 0.0595238 -0.0000000), wk = 0.0028490 k( 56) = ( 0.4642857 0.0714286 -0.0000000), wk = 0.0028490 k( 57) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0028490 k( 58) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0028490 k( 59) = ( 0.4464286 0.1071429 -0.0000000), wk = 0.0028490 k( 60) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0028490 k( 61) = ( 0.4345238 0.1309524 -0.0000000), wk = 0.0028490 k( 62) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0028490 k( 63) = ( 0.4226190 0.1547619 0.0000000), wk = 0.0028490 k( 64) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0028490 k( 65) = ( 0.4107143 0.1785714 -0.0000000), wk = 0.0028490 k( 66) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0028490 k( 67) = ( 0.3988095 0.2023810 0.0000000), wk = 0.0028490 k( 68) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0028490 k( 69) = ( 0.3869048 0.2261905 -0.0000000), wk = 0.0028490 k( 70) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0028490 k( 71) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0028490 k( 72) = ( 0.3690476 0.2619048 -0.0000000), wk = 0.0028490 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0028490 k( 74) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0028490 k( 75) = ( 0.3511905 0.2976191 -0.0000000), wk = 0.0028490 k( 76) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0028490 k( 77) = ( 0.3392857 0.3214286 0.0000000), wk = 0.0028490 k( 78) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028490 k( 79) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028490 k( 80) = ( 0.3273810 0.3273810 -0.0000000), wk = 0.0028490 k( 81) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0028490 k( 82) = ( 0.3154762 0.3154762 0.0000000), wk = 0.0028490 k( 83) = ( 0.3095238 0.3095238 0.0000000), wk = 0.0028490 k( 84) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0028490 k( 85) = ( 0.2976190 0.2976190 -0.0000000), wk = 0.0028490 k( 86) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0028490 k( 87) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0028490 k( 88) = ( 0.2797619 0.2797619 -0.0000000), wk = 0.0028490 k( 89) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0028490 k( 90) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0028490 k( 91) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0028490 k( 92) = ( 0.2559524 0.2559524 -0.0000000), wk = 0.0028490 k( 93) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0028490 k( 94) = ( 0.2440476 0.2440476 0.0000000), wk = 0.0028490 k( 95) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0028490 k( 96) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0028490 k( 97) = ( 0.2261905 0.2261905 -0.0000000), wk = 0.0028490 k( 98) = ( 0.2202381 0.2202381 -0.0000000), wk = 0.0028490 k( 99) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0028490 k( 100) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0028490 k( 101) = ( 0.2023810 0.2023810 -0.0000000), wk = 0.0028490 k( 102) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0028490 k( 103) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0028490 k( 104) = ( 0.1845238 0.1845238 0.0000000), wk = 0.0028490 k( 105) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0028490 k( 106) = ( 0.1726190 0.1726191 0.0000000), wk = 0.0028490 k( 107) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0028490 k( 108) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0028490 k( 109) = ( 0.1547619 0.1547619 0.0000000), wk = 0.0028490 k( 110) = ( 0.1488095 0.1488095 -0.0000000), wk = 0.0028490 k( 111) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0028490 k( 112) = ( 0.1369048 0.1369048 0.0000000), wk = 0.0028490 k( 113) = ( 0.1309524 0.1309524 -0.0000000), wk = 0.0028490 k( 114) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0028490 k( 115) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0028490 k( 116) = ( 0.1130952 0.1130952 -0.0000000), wk = 0.0028490 k( 117) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0028490 k( 118) = ( 0.1011905 0.1011905 0.0000000), wk = 0.0028490 k( 119) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0028490 k( 120) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0028490 k( 121) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0028490 k( 122) = ( 0.0773810 0.0773810 0.0000000), wk = 0.0028490 k( 123) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0028490 k( 124) = ( 0.0654762 0.0654762 -0.0000000), wk = 0.0028490 k( 125) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0028490 k( 126) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0028490 k( 127) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0028490 k( 128) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0028490 k( 129) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0028490 k( 130) = ( 0.0297619 0.0297619 -0.0000000), wk = 0.0028490 k( 131) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0028490 k( 132) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0028490 k( 133) = ( 0.0119048 0.0119048 0.0000000), wk = 0.0028490 k( 134) = ( 0.0059524 0.0059524 0.0000000), wk = 0.0028490 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 137) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0028490 k( 138) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0028490 k( 139) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0028490 k( 140) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0028490 k( 141) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0028490 k( 142) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0028490 k( 143) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0028490 k( 144) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0028490 k( 145) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0028490 k( 146) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0028490 k( 147) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0028490 k( 148) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0028490 k( 149) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028490 k( 150) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0028490 k( 151) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0028490 k( 152) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0028490 k( 153) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0028490 k( 154) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0028490 k( 155) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0028490 k( 156) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0028490 k( 157) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0028490 k( 158) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0028490 k( 159) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0028490 k( 160) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0028490 k( 161) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0028490 k( 162) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 163) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 164) = ( 0.0104167 -0.0000000 0.5000000), wk = 0.0028490 k( 165) = ( 0.0208333 -0.0000000 0.5000000), wk = 0.0028490 k( 166) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0028490 k( 167) = ( 0.0416667 -0.0000000 0.5000000), wk = 0.0028490 k( 168) = ( 0.0520833 0.0000000 0.5000000), wk = 0.0028490 k( 169) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0028490 k( 170) = ( 0.0729167 0.0000000 0.5000000), wk = 0.0028490 k( 171) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0028490 k( 172) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0028490 k( 173) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0028490 k( 174) = ( 0.1145833 -0.0000000 0.5000000), wk = 0.0028490 k( 175) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0028490 k( 176) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0028490 k( 177) = ( 0.1458333 -0.0000000 0.5000000), wk = 0.0028490 k( 178) = ( 0.1562500 -0.0000000 0.5000000), wk = 0.0028490 k( 179) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0028490 k( 180) = ( 0.1770833 -0.0000000 0.5000000), wk = 0.0028490 k( 181) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0028490 k( 182) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0028490 k( 183) = ( 0.2083333 0.0000000 0.5000000), wk = 0.0028490 k( 184) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0028490 k( 185) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0028490 k( 186) = ( 0.2395833 -0.0000000 0.5000000), wk = 0.0028490 k( 187) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0028490 k( 188) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0028490 k( 189) = ( 0.2708333 0.0000000 0.5000000), wk = 0.0028490 k( 190) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0028490 k( 191) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0028490 k( 192) = ( 0.3020833 0.0000000 0.5000000), wk = 0.0028490 k( 193) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0028490 k( 194) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0028490 k( 195) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0028490 k( 196) = ( 0.3437500 -0.0000000 0.5000000), wk = 0.0028490 k( 197) = ( 0.3541667 -0.0000000 0.5000000), wk = 0.0028490 k( 198) = ( 0.3645833 -0.0000000 0.5000000), wk = 0.0028490 k( 199) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0028490 k( 200) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0028490 k( 201) = ( 0.3958333 0.0000000 0.5000000), wk = 0.0028490 k( 202) = ( 0.4062500 0.0000000 0.5000000), wk = 0.0028490 k( 203) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0028490 k( 204) = ( 0.4270833 -0.0000000 0.5000000), wk = 0.0028490 k( 205) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0028490 k( 206) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0028490 k( 207) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0028490 k( 208) = ( 0.4687500 -0.0000000 0.5000000), wk = 0.0028490 k( 209) = ( 0.4791667 -0.0000000 0.5000000), wk = 0.0028490 k( 210) = ( 0.4895833 -0.0000000 0.5000000), wk = 0.0028490 k( 211) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028490 k( 212) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028490 k( 213) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0028490 k( 214) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0028490 k( 215) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0028490 k( 216) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0028490 k( 217) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0028490 k( 218) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0028490 k( 219) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0028490 k( 220) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0028490 k( 221) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0028490 k( 222) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0028490 k( 223) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0028490 k( 224) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0028490 k( 225) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0028490 k( 226) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028490 k( 227) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0028490 k( 228) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0028490 k( 229) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0028490 k( 230) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0028490 k( 231) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0028490 k( 232) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0028490 k( 233) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0028490 k( 234) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0028490 k( 235) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0028490 k( 236) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0028490 k( 237) = ( 0.3511905 0.2976191 0.5000000), wk = 0.0028490 k( 238) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0028490 k( 239) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0028490 k( 240) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028490 k( 241) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028490 k( 242) = ( 0.3273810 0.3273810 0.5000000), wk = 0.0028490 k( 243) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0028490 k( 244) = ( 0.3154762 0.3154762 0.5000000), wk = 0.0028490 k( 245) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0028490 k( 246) = ( 0.3035714 0.3035714 0.5000000), wk = 0.0028490 k( 247) = ( 0.2976190 0.2976190 0.5000000), wk = 0.0028490 k( 248) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0028490 k( 249) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0028490 k( 250) = ( 0.2797619 0.2797619 0.5000000), wk = 0.0028490 k( 251) = ( 0.2738095 0.2738095 0.5000000), wk = 0.0028490 k( 252) = ( 0.2678571 0.2678571 0.5000000), wk = 0.0028490 k( 253) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0028490 k( 254) = ( 0.2559524 0.2559524 0.5000000), wk = 0.0028490 k( 255) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028490 k( 256) = ( 0.2440476 0.2440476 0.5000000), wk = 0.0028490 k( 257) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0028490 k( 258) = ( 0.2321429 0.2321429 0.5000000), wk = 0.0028490 k( 259) = ( 0.2261905 0.2261905 0.5000000), wk = 0.0028490 k( 260) = ( 0.2202381 0.2202381 0.5000000), wk = 0.0028490 k( 261) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0028490 k( 262) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0028490 k( 263) = ( 0.2023810 0.2023810 0.5000000), wk = 0.0028490 k( 264) = ( 0.1964286 0.1964286 0.5000000), wk = 0.0028490 k( 265) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0028490 k( 266) = ( 0.1845238 0.1845238 0.5000000), wk = 0.0028490 k( 267) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0028490 k( 268) = ( 0.1726190 0.1726191 0.5000000), wk = 0.0028490 k( 269) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0028490 k( 270) = ( 0.1607143 0.1607143 0.5000000), wk = 0.0028490 k( 271) = ( 0.1547619 0.1547619 0.5000000), wk = 0.0028490 k( 272) = ( 0.1488095 0.1488095 0.5000000), wk = 0.0028490 k( 273) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0028490 k( 274) = ( 0.1369048 0.1369048 0.5000000), wk = 0.0028490 k( 275) = ( 0.1309524 0.1309524 0.5000000), wk = 0.0028490 k( 276) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0028490 k( 277) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0028490 k( 278) = ( 0.1130952 0.1130952 0.5000000), wk = 0.0028490 k( 279) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0028490 k( 280) = ( 0.1011905 0.1011905 0.5000000), wk = 0.0028490 k( 281) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0028490 k( 282) = ( 0.0892857 0.0892857 0.5000000), wk = 0.0028490 k( 283) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0028490 k( 284) = ( 0.0773810 0.0773810 0.5000000), wk = 0.0028490 k( 285) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0028490 k( 286) = ( 0.0654762 0.0654762 0.5000000), wk = 0.0028490 k( 287) = ( 0.0595238 0.0595238 0.5000000), wk = 0.0028490 k( 288) = ( 0.0535714 0.0535714 0.5000000), wk = 0.0028490 k( 289) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0028490 k( 290) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0028490 k( 291) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0028490 k( 292) = ( 0.0297619 0.0297619 0.5000000), wk = 0.0028490 k( 293) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0028490 k( 294) = ( 0.0178571 0.0178571 0.5000000), wk = 0.0028490 k( 295) = ( 0.0119048 0.0119048 0.5000000), wk = 0.0028490 k( 296) = ( 0.0059524 0.0059524 0.5000000), wk = 0.0028490 k( 297) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 298) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028490 k( 299) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0028490 k( 300) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0028490 k( 301) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0028490 k( 302) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0028490 k( 303) = ( 0.5000000 0.0000000 0.4038462), wk = 0.0028490 k( 304) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0028490 k( 305) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0028490 k( 306) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0028490 k( 307) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0028490 k( 308) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0028490 k( 309) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0028490 k( 310) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0028490 k( 311) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028490 k( 312) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0028490 k( 313) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0028490 k( 314) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0028490 k( 315) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0028490 k( 316) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0028490 k( 317) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0028490 k( 318) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0028490 k( 319) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0028490 k( 320) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0028490 k( 321) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0028490 k( 322) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0028490 k( 323) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0028490 k( 324) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028490 k( 325) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028490 k( 326) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0028490 k( 327) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0028490 k( 328) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0028490 k( 329) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0028490 k( 330) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0028490 k( 331) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0028490 k( 332) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0028490 k( 333) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0028490 k( 334) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0028490 k( 335) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0028490 k( 336) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0028490 k( 337) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0028490 k( 338) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028490 k( 339) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0028490 k( 340) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0028490 k( 341) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0028490 k( 342) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0028490 k( 343) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0028490 k( 344) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0028490 k( 345) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0028490 k( 346) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0028490 k( 347) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0028490 k( 348) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0028490 k( 349) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0028490 k( 350) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0028490 k( 351) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028490 Dense grid: 38155 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 23307 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 168, 36) NL pseudopotentials 0.13 Mb ( 84, 102) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1060) G-vector shells 0.00 Mb ( 520) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 168, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./HfCuP.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.5 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.1 secs Computing kpt #: 8 total cpu time spent up to now is 5.3 secs Computing kpt #: 9 total cpu time spent up to now is 5.6 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.2 secs Computing kpt #: 12 total cpu time spent up to now is 6.5 secs Computing kpt #: 13 total cpu time spent up to now is 6.8 secs Computing kpt #: 14 total cpu time spent up to now is 7.1 secs Computing kpt #: 15 total cpu time spent up to now is 7.3 secs Computing kpt #: 16 total cpu time spent up to now is 7.6 secs Computing kpt #: 17 total cpu time spent up to now is 7.9 secs Computing kpt #: 18 total cpu time spent up to now is 8.2 secs Computing kpt #: 19 total cpu time spent up to now is 8.5 secs Computing kpt #: 20 total cpu time spent up to now is 8.8 secs Computing kpt #: 21 total cpu time spent up to now is 9.1 secs Computing kpt #: 22 total cpu time spent up to now is 9.4 secs Computing kpt #: 23 total cpu time spent up to now is 9.7 secs Computing kpt #: 24 total cpu time spent up to now is 10.0 secs Computing kpt #: 25 total cpu time spent up to now is 10.3 secs Computing kpt #: 26 total cpu time spent up to now is 10.6 secs Computing kpt #: 27 total cpu time spent up to now is 10.8 secs Computing kpt #: 28 total cpu time spent up to now is 11.2 secs Computing kpt #: 29 total cpu time spent up to now is 11.5 secs Computing kpt #: 30 total cpu time spent up to now is 11.8 secs Computing kpt #: 31 total cpu time spent up to now is 12.1 secs Computing kpt #: 32 total cpu time spent up to now is 12.4 secs Computing kpt #: 33 total cpu time spent up to now is 12.7 secs Computing kpt #: 34 total cpu time spent up to now is 13.0 secs Computing kpt #: 35 total cpu time spent up to now is 13.4 secs Computing kpt #: 36 total cpu time spent up to now is 13.7 secs Computing kpt #: 37 total cpu time spent up to now is 14.0 secs Computing kpt #: 38 total cpu time spent up to now is 14.3 secs Computing kpt #: 39 total cpu time spent up to now is 14.6 secs Computing kpt #: 40 total cpu time spent up to now is 14.9 secs Computing kpt #: 41 total cpu time spent up to now is 15.2 secs Computing kpt #: 42 total cpu time spent up to now is 15.6 secs Computing kpt #: 43 total cpu time spent up to now is 15.9 secs Computing kpt #: 44 total cpu time spent up to now is 16.2 secs Computing kpt #: 45 total cpu time spent up to now is 16.5 secs Computing kpt #: 46 total cpu time spent up to now is 16.8 secs Computing kpt #: 47 total cpu time spent up to now is 17.5 secs Computing kpt #: 48 total cpu time spent up to now is 17.8 secs Computing kpt #: 49 total cpu time spent up to now is 18.2 secs Computing kpt #: 50 total cpu time spent up to now is 18.5 secs Computing kpt #: 51 total cpu time spent up to now is 18.8 secs Computing kpt #: 52 total cpu time spent up to now is 19.1 secs Computing kpt #: 53 total cpu time spent up to now is 19.4 secs Computing kpt #: 54 total cpu time spent up to now is 19.7 secs Computing kpt #: 55 total cpu time spent up to now is 20.1 secs Computing kpt #: 56 total cpu time spent up to now is 20.4 secs Computing kpt #: 57 total cpu time spent up to now is 20.7 secs Computing kpt #: 58 total cpu time spent up to now is 21.0 secs Computing kpt #: 59 total cpu time spent up to now is 21.3 secs Computing kpt #: 60 total cpu time spent up to now is 21.6 secs Computing kpt #: 61 total cpu time spent up to now is 21.9 secs Computing kpt #: 62 total cpu time spent up to now is 22.2 secs Computing kpt #: 63 total cpu time spent up to now is 22.5 secs Computing kpt #: 64 total cpu time spent up to now is 22.8 secs Computing kpt #: 65 total cpu time spent up to now is 23.1 secs Computing kpt #: 66 total cpu time spent up to now is 23.5 secs Computing kpt #: 67 total cpu time spent up to now is 23.8 secs Computing kpt #: 68 total cpu time spent up to now is 24.1 secs Computing kpt #: 69 total cpu time spent up to now is 24.4 secs Computing kpt #: 70 total cpu time spent up to now is 24.7 secs Computing kpt #: 71 total cpu time spent up to now is 25.0 secs Computing kpt #: 72 total cpu time spent up to now is 25.3 secs Computing kpt #: 73 total cpu time spent up to now is 25.6 secs Computing kpt #: 74 total cpu time spent up to now is 25.9 secs Computing kpt #: 75 total cpu time spent up to now is 26.2 secs Computing kpt #: 76 total cpu time spent up to now is 26.5 secs Computing kpt #: 77 total cpu time spent up to now is 26.8 secs Computing kpt #: 78 total cpu time spent up to now is 27.1 secs Computing kpt #: 79 total cpu time spent up to now is 27.3 secs Computing kpt #: 80 total cpu time spent up to now is 27.6 secs Computing kpt #: 81 total cpu time spent up to now is 27.9 secs Computing kpt #: 82 total cpu time spent up to now is 28.2 secs Computing kpt #: 83 total cpu time spent up to now is 28.5 secs Computing kpt #: 84 total cpu time spent up to now is 28.8 secs Computing kpt #: 85 total cpu time spent up to now is 29.1 secs Computing kpt #: 86 total cpu time spent up to now is 29.4 secs Computing kpt #: 87 total cpu time spent up to now is 29.7 secs Computing kpt #: 88 total cpu time spent up to now is 30.0 secs Computing kpt #: 89 total cpu time spent up to now is 30.3 secs Computing kpt #: 90 total cpu time spent up to now is 30.6 secs Computing kpt #: 91 total cpu time spent up to now is 30.9 secs Computing kpt #: 92 total cpu time spent up to now is 31.3 secs Computing kpt #: 93 total cpu time spent up to now is 31.6 secs Computing kpt #: 94 total cpu time spent up to now is 31.9 secs Computing kpt #: 95 total cpu time spent up to now is 32.2 secs Computing kpt #: 96 total cpu time spent up to now is 32.6 secs Computing kpt #: 97 total cpu time spent up to now is 32.9 secs Computing kpt #: 98 total cpu time spent up to now is 33.2 secs Computing kpt #: 99 total cpu time spent up to now is 33.6 secs Computing kpt #: 100 total cpu time spent up to now is 33.9 secs Computing kpt #: 101 total cpu time spent up to now is 34.2 secs Computing kpt #: 102 total cpu time spent up to now is 34.6 secs Computing kpt #: 103 total cpu time spent up to now is 34.9 secs Computing kpt #: 104 total cpu time spent up to now is 35.2 secs Computing kpt #: 105 total cpu time spent up to now is 35.5 secs Computing kpt #: 106 total cpu time spent up to now is 35.8 secs Computing kpt #: 107 total cpu time spent up to now is 36.1 secs Computing kpt #: 108 total cpu time spent up to now is 36.4 secs Computing kpt #: 109 total cpu time spent up to now is 36.7 secs Computing kpt #: 110 total cpu time spent up to now is 37.0 secs Computing kpt #: 111 total cpu time spent up to now is 37.2 secs Computing kpt #: 112 total cpu time spent up to now is 37.5 secs Computing kpt #: 113 total cpu time spent up to now is 37.8 secs Computing kpt #: 114 total cpu time spent up to now is 38.1 secs Computing kpt #: 115 total cpu time spent up to now is 38.4 secs Computing kpt #: 116 total cpu time spent up to now is 38.7 secs Computing kpt #: 117 total cpu time spent up to now is 39.0 secs Computing kpt #: 118 total cpu time spent up to now is 39.3 secs Computing kpt #: 119 total cpu time spent up to now is 39.6 secs Computing kpt #: 120 total cpu time spent up to now is 39.9 secs Computing kpt #: 121 total cpu time spent up to now is 40.2 secs Computing kpt #: 122 total cpu time spent up to now is 40.4 secs Computing kpt #: 123 total cpu time spent up to now is 40.7 secs Computing kpt #: 124 total cpu time spent up to now is 41.0 secs Computing kpt #: 125 total cpu time spent up to now is 41.3 secs Computing kpt #: 126 total cpu time spent up to now is 41.6 secs Computing kpt #: 127 total cpu time spent up to now is 41.9 secs Computing kpt #: 128 total cpu time spent up to now is 42.2 secs Computing kpt #: 129 total cpu time spent up to now is 42.5 secs Computing kpt #: 130 total cpu time spent up to now is 42.8 secs Computing kpt #: 131 total cpu time spent up to now is 43.1 secs Computing kpt #: 132 total cpu time spent up to now is 43.4 secs Computing kpt #: 133 total cpu time spent up to now is 43.7 secs Computing kpt #: 134 total cpu time spent up to now is 44.0 secs Computing kpt #: 135 total cpu time spent up to now is 44.3 secs Computing kpt #: 136 total cpu time spent up to now is 44.6 secs Computing kpt #: 137 total cpu time spent up to now is 44.9 secs Computing kpt #: 138 total cpu time spent up to now is 45.2 secs Computing kpt #: 139 total cpu time spent up to now is 45.5 secs Computing kpt #: 140 total cpu time spent up to now is 45.8 secs Computing kpt #: 141 total cpu time spent up to now is 46.1 secs Computing kpt #: 142 total cpu time spent up to now is 46.4 secs Computing kpt #: 143 total cpu time spent up to now is 46.7 secs Computing kpt #: 144 total cpu time spent up to now is 47.0 secs Computing kpt #: 145 total cpu time spent up to now is 47.3 secs Computing kpt #: 146 total cpu time spent up to now is 47.7 secs Computing kpt #: 147 total cpu time spent up to now is 48.0 secs Computing kpt #: 148 total cpu time spent up to now is 48.4 secs Computing kpt #: 149 total cpu time spent up to now is 48.7 secs Computing kpt #: 150 total cpu time spent up to now is 49.1 secs Computing kpt #: 151 total cpu time spent up to now is 49.4 secs Computing kpt #: 152 total cpu time spent up to now is 50.1 secs Computing kpt #: 153 total cpu time spent up to now is 50.4 secs Computing kpt #: 154 total cpu time spent up to now is 50.9 secs Computing kpt #: 155 total cpu time spent up to now is 51.3 secs Computing kpt #: 156 total cpu time spent up to now is 51.6 secs Computing kpt #: 157 total cpu time spent up to now is 51.9 secs Computing kpt #: 158 total cpu time spent up to now is 52.3 secs Computing kpt #: 159 total cpu time spent up to now is 52.6 secs Computing kpt #: 160 total cpu time spent up to now is 53.0 secs Computing kpt #: 161 total cpu time spent up to now is 53.3 secs Computing kpt #: 162 total cpu time spent up to now is 53.7 secs Computing kpt #: 163 total cpu time spent up to now is 54.0 secs Computing kpt #: 164 total cpu time spent up to now is 54.3 secs Computing kpt #: 165 total cpu time spent up to now is 54.7 secs Computing kpt #: 166 total cpu time spent up to now is 55.0 secs Computing kpt #: 167 total cpu time spent up to now is 55.3 secs Computing kpt #: 168 total cpu time spent up to now is 55.6 secs Computing kpt #: 169 total cpu time spent up to now is 55.9 secs Computing kpt #: 170 total cpu time spent up to now is 56.1 secs Computing kpt #: 171 total cpu time spent up to now is 56.4 secs Computing kpt #: 172 total cpu time spent up to now is 56.7 secs Computing kpt #: 173 total cpu time spent up to now is 57.0 secs Computing kpt #: 174 total cpu time spent up to now is 57.2 secs Computing kpt #: 175 total cpu time spent up to now is 57.5 secs Computing kpt #: 176 total cpu time spent up to now is 57.8 secs Computing kpt #: 177 total cpu time spent up to now is 58.0 secs Computing kpt #: 178 total cpu time spent up to now is 58.3 secs Computing kpt #: 179 total cpu time spent up to now is 58.6 secs Computing kpt #: 180 total cpu time spent up to now is 58.9 secs Computing kpt #: 181 total cpu time spent up to now is 59.1 secs Computing kpt #: 182 total cpu time spent up to now is 59.4 secs Computing kpt #: 183 total cpu time spent up to now is 59.7 secs Computing kpt #: 184 total cpu time spent up to now is 60.0 secs Computing kpt #: 185 total cpu time spent up to now is 60.3 secs Computing kpt #: 186 total cpu time spent up to now is 60.6 secs Computing kpt #: 187 total cpu time spent up to now is 60.9 secs Computing kpt #: 188 total cpu time spent up to now is 61.2 secs Computing kpt #: 189 total cpu time spent up to now is 61.5 secs Computing kpt #: 190 total cpu time spent up to now is 61.8 secs Computing kpt #: 191 total cpu time spent up to now is 62.1 secs Computing kpt #: 192 total cpu time spent up to now is 62.4 secs Computing kpt #: 193 total cpu time spent up to now is 62.7 secs Computing kpt #: 194 total cpu time spent up to now is 63.0 secs Computing kpt #: 195 total cpu time spent up to now is 63.3 secs Computing kpt #: 196 total cpu time spent up to now is 63.6 secs Computing kpt #: 197 total cpu time spent up to now is 63.9 secs Computing kpt #: 198 total cpu time spent up to now is 64.2 secs Computing kpt #: 199 total cpu time spent up to now is 64.5 secs Computing kpt #: 200 total cpu time spent up to now is 64.8 secs Computing kpt #: 201 total cpu time spent up to now is 65.1 secs Computing kpt #: 202 total cpu time spent up to now is 65.3 secs Computing kpt #: 203 total cpu time spent up to now is 65.6 secs Computing kpt #: 204 total cpu time spent up to now is 65.9 secs Computing kpt #: 205 total cpu time spent up to now is 66.2 secs Computing kpt #: 206 total cpu time spent up to now is 66.5 secs Computing kpt #: 207 total cpu time spent up to now is 66.8 secs Computing kpt #: 208 total cpu time spent up to now is 67.1 secs Computing kpt #: 209 total cpu time spent up to now is 67.4 secs Computing kpt #: 210 total cpu time spent up to now is 67.7 secs Computing kpt #: 211 total cpu time spent up to now is 68.0 secs Computing kpt #: 212 total cpu time spent up to now is 68.3 secs Computing kpt #: 213 total cpu time spent up to now is 68.6 secs Computing kpt #: 214 total cpu time spent up to now is 68.9 secs Computing kpt #: 215 total cpu time spent up to now is 69.2 secs Computing kpt #: 216 total cpu time spent up to now is 69.5 secs Computing kpt #: 217 total cpu time spent up to now is 69.8 secs Computing kpt #: 218 total cpu time spent up to now is 70.1 secs Computing kpt #: 219 total cpu time spent up to now is 70.4 secs Computing kpt #: 220 total cpu time spent up to now is 70.7 secs Computing kpt #: 221 total cpu time spent up to now is 71.0 secs Computing kpt #: 222 total cpu time spent up to now is 71.3 secs Computing kpt #: 223 total cpu time spent up to now is 71.6 secs Computing kpt #: 224 total cpu time spent up to now is 71.9 secs Computing kpt #: 225 total cpu time spent up to now is 72.2 secs Computing kpt #: 226 total cpu time spent up to now is 72.5 secs Computing kpt #: 227 total cpu time spent up to now is 72.8 secs Computing kpt #: 228 total cpu time spent up to now is 73.1 secs Computing kpt #: 229 total cpu time spent up to now is 73.4 secs Computing kpt #: 230 total cpu time spent up to now is 73.7 secs Computing kpt #: 231 total cpu time spent up to now is 74.0 secs Computing kpt #: 232 total cpu time spent up to now is 74.3 secs Computing kpt #: 233 total cpu time spent up to now is 74.6 secs Computing kpt #: 234 total cpu time spent up to now is 74.9 secs Computing kpt #: 235 total cpu time spent up to now is 75.2 secs Computing kpt #: 236 total cpu time spent up to now is 75.5 secs Computing kpt #: 237 total cpu time spent up to now is 75.9 secs Computing kpt #: 238 total cpu time spent up to now is 76.2 secs Computing kpt #: 239 total cpu time spent up to now is 76.5 secs Computing kpt #: 240 total cpu time spent up to now is 76.9 secs Computing kpt #: 241 total cpu time spent up to now is 77.2 secs Computing kpt #: 242 total cpu time spent up to now is 77.5 secs Computing kpt #: 243 total cpu time spent up to now is 77.9 secs Computing kpt #: 244 total cpu time spent up to now is 78.2 secs Computing kpt #: 245 total cpu time spent up to now is 78.5 secs Computing kpt #: 246 total cpu time spent up to now is 78.8 secs Computing kpt #: 247 total cpu time spent up to now is 79.1 secs Computing kpt #: 248 total cpu time spent up to now is 79.5 secs Computing kpt #: 249 total cpu time spent up to now is 79.8 secs Computing kpt #: 250 total cpu time spent up to now is 80.1 secs Computing kpt #: 251 total cpu time spent up to now is 80.4 secs Computing kpt #: 252 total cpu time spent up to now is 80.7 secs Computing kpt #: 253 total cpu time spent up to now is 81.0 secs Computing kpt #: 254 total cpu time spent up to now is 81.3 secs Computing kpt #: 255 total cpu time spent up to now is 81.6 secs Computing kpt #: 256 total cpu time spent up to now is 81.9 secs Computing kpt #: 257 total cpu time spent up to now is 82.2 secs Computing kpt #: 258 total cpu time spent up to now is 82.5 secs Computing kpt #: 259 total cpu time spent up to now is 82.8 secs Computing kpt #: 260 total cpu time spent up to now is 83.1 secs Computing kpt #: 261 total cpu time spent up to now is 83.4 secs Computing kpt #: 262 total cpu time spent up to now is 83.7 secs Computing kpt #: 263 total cpu time spent up to now is 84.0 secs Computing kpt #: 264 total cpu time spent up to now is 84.3 secs Computing kpt #: 265 total cpu time spent up to now is 84.7 secs Computing kpt #: 266 total cpu time spent up to now is 85.0 secs Computing kpt #: 267 total cpu time spent up to now is 85.3 secs Computing kpt #: 268 total cpu time spent up to now is 85.6 secs Computing kpt #: 269 total cpu time spent up to now is 85.9 secs Computing kpt #: 270 total cpu time spent up to now is 86.2 secs Computing kpt #: 271 total cpu time spent up to now is 86.5 secs Computing kpt #: 272 total cpu time spent up to now is 86.8 secs Computing kpt #: 273 total cpu time spent up to now is 87.1 secs Computing kpt #: 274 total cpu time spent up to now is 87.4 secs Computing kpt #: 275 total cpu time spent up to now is 87.7 secs Computing kpt #: 276 total cpu time spent up to now is 88.0 secs Computing kpt #: 277 total cpu time spent up to now is 88.3 secs Computing kpt #: 278 total cpu time spent up to now is 88.6 secs Computing kpt #: 279 total cpu time spent up to now is 88.9 secs Computing kpt #: 280 total cpu time spent up to now is 89.2 secs Computing kpt #: 281 total cpu time spent up to now is 89.5 secs Computing kpt #: 282 total cpu time spent up to now is 89.8 secs Computing kpt #: 283 total cpu time spent up to now is 90.1 secs Computing kpt #: 284 total cpu time spent up to now is 90.4 secs Computing kpt #: 285 total cpu time spent up to now is 90.7 secs Computing kpt #: 286 total cpu time spent up to now is 90.9 secs Computing kpt #: 287 total cpu time spent up to now is 91.2 secs Computing kpt #: 288 total cpu time spent up to now is 91.5 secs Computing kpt #: 289 total cpu time spent up to now is 91.8 secs Computing kpt #: 290 total cpu time spent up to now is 92.1 secs Computing kpt #: 291 total cpu time spent up to now is 92.3 secs Computing kpt #: 292 total cpu time spent up to now is 92.6 secs Computing kpt #: 293 total cpu time spent up to now is 92.9 secs Computing kpt #: 294 total cpu time spent up to now is 93.3 secs Computing kpt #: 295 total cpu time spent up to now is 93.6 secs Computing kpt #: 296 total cpu time spent up to now is 93.9 secs Computing kpt #: 297 total cpu time spent up to now is 94.3 secs Computing kpt #: 298 total cpu time spent up to now is 94.6 secs Computing kpt #: 299 total cpu time spent up to now is 94.9 secs Computing kpt #: 300 total cpu time spent up to now is 95.2 secs Computing kpt #: 301 total cpu time spent up to now is 95.5 secs Computing kpt #: 302 total cpu time spent up to now is 95.8 secs Computing kpt #: 303 total cpu time spent up to now is 96.1 secs Computing kpt #: 304 total cpu time spent up to now is 96.4 secs Computing kpt #: 305 total cpu time spent up to now is 96.7 secs Computing kpt #: 306 total cpu time spent up to now is 97.0 secs Computing kpt #: 307 total cpu time spent up to now is 97.3 secs Computing kpt #: 308 total cpu time spent up to now is 97.6 secs Computing kpt #: 309 total cpu time spent up to now is 97.9 secs Computing kpt #: 310 total cpu time spent up to now is 98.2 secs Computing kpt #: 311 total cpu time spent up to now is 98.5 secs Computing kpt #: 312 total cpu time spent up to now is 98.9 secs Computing kpt #: 313 total cpu time spent up to now is 99.1 secs Computing kpt #: 314 total cpu time spent up to now is 99.5 secs Computing kpt #: 315 total cpu time spent up to now is 99.8 secs Computing kpt #: 316 total cpu time spent up to now is 100.1 secs Computing kpt #: 317 total cpu time spent up to now is 100.4 secs Computing kpt #: 318 total cpu time spent up to now is 100.7 secs Computing kpt #: 319 total cpu time spent up to now is 101.0 secs Computing kpt #: 320 total cpu time spent up to now is 101.3 secs Computing kpt #: 321 total cpu time spent up to now is 101.6 secs Computing kpt #: 322 total cpu time spent up to now is 101.9 secs Computing kpt #: 323 total cpu time spent up to now is 102.3 secs Computing kpt #: 324 total cpu time spent up to now is 102.6 secs Computing kpt #: 325 total cpu time spent up to now is 102.9 secs Computing kpt #: 326 total cpu time spent up to now is 103.2 secs Computing kpt #: 327 total cpu time spent up to now is 103.5 secs Computing kpt #: 328 total cpu time spent up to now is 103.8 secs Computing kpt #: 329 total cpu time spent up to now is 104.0 secs Computing kpt #: 330 total cpu time spent up to now is 104.3 secs Computing kpt #: 331 total cpu time spent up to now is 104.6 secs Computing kpt #: 332 total cpu time spent up to now is 104.9 secs Computing kpt #: 333 total cpu time spent up to now is 105.2 secs Computing kpt #: 334 total cpu time spent up to now is 105.5 secs Computing kpt #: 335 total cpu time spent up to now is 105.7 secs Computing kpt #: 336 total cpu time spent up to now is 106.0 secs Computing kpt #: 337 total cpu time spent up to now is 106.3 secs Computing kpt #: 338 total cpu time spent up to now is 106.6 secs Computing kpt #: 339 total cpu time spent up to now is 106.9 secs Computing kpt #: 340 total cpu time spent up to now is 107.2 secs Computing kpt #: 341 total cpu time spent up to now is 107.5 secs Computing kpt #: 342 total cpu time spent up to now is 107.8 secs Computing kpt #: 343 total cpu time spent up to now is 108.1 secs Computing kpt #: 344 total cpu time spent up to now is 108.4 secs Computing kpt #: 345 total cpu time spent up to now is 108.7 secs Computing kpt #: 346 total cpu time spent up to now is 109.0 secs Computing kpt #: 347 total cpu time spent up to now is 109.3 secs Computing kpt #: 348 total cpu time spent up to now is 109.6 secs Computing kpt #: 349 total cpu time spent up to now is 109.9 secs Computing kpt #: 350 total cpu time spent up to now is 110.3 secs Computing kpt #: 351 total cpu time spent up to now is 110.6 secs ethr = 3.57E-08, avg # of iterations = 17.4 total cpu time spent up to now is 110.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2875 PWs) bands (ev): -56.0134 -56.0134 -30.2659 -30.2659 -22.5144 -22.5144 -22.4491 -22.4491 -3.8055 -3.8055 2.5255 2.5255 3.3788 3.3788 4.4260 4.4260 4.4975 4.4975 4.6603 4.6603 4.7410 4.7410 4.7897 4.7897 5.1353 5.1353 5.2107 5.2107 8.1988 8.1988 8.3234 8.3234 8.7026 8.7026 10.9946 10.9946 k = 0.0104 0.0060-0.0000 ( 2875 PWs) bands (ev): -56.0134 -56.0134 -30.2660 -30.2658 -22.5147 -22.5142 -22.4492 -22.4492 -3.8066 -3.8025 2.5258 2.5278 3.3788 3.3794 4.4250 4.4266 4.4975 4.4975 4.6596 4.6606 4.7409 4.7409 4.7890 4.7906 5.1344 5.1345 5.2073 5.2131 8.1921 8.2034 8.3227 8.3227 8.6942 8.7100 10.9888 10.9916 k = 0.0208 0.0120-0.0000 ( 2875 PWs) bands (ev): -56.0133 -56.0133 -30.2661 -30.2658 -22.5150 -22.5139 -22.4495 -22.4495 -3.8057 -3.7976 2.5288 2.5327 3.3792 3.3805 4.4237 4.4270 4.4974 4.4975 4.6584 4.6606 4.7406 4.7406 4.7885 4.7917 5.1309 5.1323 5.2034 5.2140 8.1834 8.2056 8.3206 8.3207 8.6850 8.7163 10.9701 10.9852 k = 0.0312 0.0180-0.0000 ( 2883 PWs) bands (ev): -56.0133 -56.0133 -30.2664 -30.2659 -22.5154 -22.5138 -22.4500 -22.4500 -3.8030 -3.7909 2.5343 2.5402 3.3801 3.3820 4.4222 4.4270 4.4973 4.4974 4.6568 4.6600 4.7400 4.7401 4.7882 4.7929 5.1240 5.1285 5.2004 5.2136 8.1726 8.2053 8.3172 8.3176 8.6750 8.7215 10.9425 10.9766 k = 0.0417 0.0241-0.0000 ( 2883 PWs) bands (ev): -56.0133 -56.0133 -30.2666 -30.2660 -22.5158 -22.5136 -22.4506 -22.4506 -3.7984 -3.7823 2.5424 2.5502 3.3814 3.3840 4.4203 4.4267 4.4972 4.4973 4.6548 4.6591 4.7391 4.7395 4.7881 4.7944 5.1129 5.1229 5.1992 5.2124 8.1600 8.2021 8.3127 8.3137 8.6644 8.7253 10.9089 10.9652 k = 0.0521 0.0301-0.0000 ( 2887 PWs) bands (ev): -56.0133 -56.0133 -30.2668 -30.2661 -22.5163 -22.5135 -22.4514 -22.4514 -3.7919 -3.7718 2.5531 2.5628 3.3831 3.3863 4.4183 4.4260 4.4969 4.4973 4.6523 4.6578 4.7379 4.7388 4.7882 4.7961 5.0975 5.1150 5.2000 5.2109 8.1454 8.1958 8.3073 8.3095 8.6533 8.7277 10.8710 10.9501 k = 0.0625 0.0361-0.0000 ( 2885 PWs) bands (ev): -56.0133 -56.0133 -30.2671 -30.2662 -22.5167 -22.5134 -22.4524 -22.4523 -3.7836 -3.7596 2.5663 2.5779 3.3850 3.3888 4.4159 4.4250 4.4966 4.4972 4.6495 4.6561 4.7364 4.7380 4.7886 4.7980 5.0785 5.1044 5.2028 5.2099 8.1288 8.1860 8.3012 8.3052 8.6418 8.7287 10.8300 10.9309 k = 0.0729 0.0421-0.0000 ( 2889 PWs) bands (ev): -56.0132 -56.0132 -30.2674 -30.2664 -22.5172 -22.5134 -22.4535 -22.4534 -3.7734 -3.7455 2.5819 2.5954 3.3871 3.3916 4.4133 4.4237 4.4961 4.4971 4.6462 4.6539 4.7345 4.7371 4.7891 4.8001 5.0565 5.0910 5.2071 5.2099 8.1103 8.1725 8.2947 8.3014 8.6300 8.7280 10.7871 10.9080 k = 0.0833 0.0481-0.0000 ( 2889 PWs) bands (ev): -56.0132 -56.0132 -30.2678 -30.2667 -22.5177 -22.5134 -22.4548 -22.4546 -3.7614 -3.7298 2.6000 2.6153 3.3893 3.3943 4.4106 4.4220 4.4954 4.4970 4.6425 4.6513 4.7320 4.7362 4.7899 4.8023 5.0324 5.0748 5.2111 5.2126 8.0898 8.1553 8.2883 8.2981 8.6180 8.7256 10.7433 10.8823 k = 0.0938 0.0541-0.0000 ( 2887 PWs) bands (ev): -56.0131 -56.0131 -30.2681 -30.2669 -22.5183 -22.5134 -22.4562 -22.4559 -3.7476 -3.7124 2.6205 2.6375 3.3914 3.3969 4.4076 4.4200 4.4946 4.4968 4.6384 4.6482 4.7290 4.7352 4.7909 4.8046 5.0071 5.0563 5.2135 5.2192 8.0674 8.1345 8.2821 8.2954 8.6058 8.7215 10.6995 10.8548 k = 0.1042 0.0601-0.0000 ( 2883 PWs) bands (ev): -56.0131 -56.0131 -30.2685 -30.2671 -22.5189 -22.5134 -22.4578 -22.4573 -3.7321 -3.6933 2.6432 2.6620 3.3933 3.3993 4.4044 4.4177 4.4934 4.4966 4.6341 4.6446 4.7251 4.7343 4.7921 4.8070 4.9814 5.0361 5.2170 5.2265 8.0430 8.1102 8.2765 8.2935 8.5937 8.7154 10.6566 10.8264 k = 0.1146 0.0662-0.0000 ( 2889 PWs) bands (ev): -56.0130 -56.0130 -30.2690 -30.2675 -22.5196 -22.5135 -22.4595 -22.4589 -3.7149 -3.6727 2.6682 2.6886 3.3948 3.4012 4.4009 4.4150 4.4919 4.4963 4.6294 4.6403 4.7202 4.7334 4.7935 4.8093 4.9563 5.0148 5.2215 5.2345 8.0165 8.0827 8.2718 8.2921 8.5816 8.7073 10.6153 10.7981 k = 0.1250 0.0722-0.0000 ( 2889 PWs) bands (ev): -56.0129 -56.0129 -30.2695 -30.2679 -22.5203 -22.5137 -22.4613 -22.4606 -3.6961 -3.6506 2.6952 2.7171 3.3958 3.4024 4.3973 4.4119 4.4899 4.4960 4.6246 4.6352 4.7141 4.7325 4.7951 4.8115 4.9328 4.9933 5.2269 5.2431 7.9882 8.0522 8.2683 8.2913 8.5697 8.6972 10.5763 10.7707 k = 0.1354 0.0782-0.0000 ( 2889 PWs) bands (ev): -56.0129 -56.0129 -30.2699 -30.2683 -22.5210 -22.5139 -22.4633 -22.4623 -3.6757 -3.6271 2.7241 2.7476 3.3960 3.4028 4.3934 4.4085 4.4875 4.4955 4.6197 4.6292 4.7067 4.7317 4.7970 4.8132 4.9119 4.9724 5.2330 5.2521 7.9580 8.0190 8.2663 8.2908 8.5583 8.6849 10.5401 10.7447 k = 0.1458 0.0842-0.0000 ( 2890 PWs) bands (ev): -56.0128 -56.0128 -30.2705 -30.2687 -22.5218 -22.5141 -22.4653 -22.4641 -3.6538 -3.6022 2.7549 2.7797 3.3954 3.4021 4.3893 4.4046 4.4844 4.4950 4.6149 4.6218 4.6981 4.7309 4.7991 4.8144 4.8944 4.9531 5.2398 5.2614 7.9260 7.9834 8.2660 8.2906 8.5475 8.6706 10.5071 10.7206 k = 0.1562 0.0902-0.0000 ( 2892 PWs) bands (ev): -56.0127 -56.0127 -30.2710 -30.2691 -22.5227 -22.5144 -22.4674 -22.4660 -3.6305 -3.5760 2.7872 2.8132 3.3937 3.4002 4.3848 4.4003 4.4805 4.4943 4.6103 4.6128 4.6888 4.7300 4.8014 4.8145 4.8810 4.9364 5.2470 5.2710 7.8923 7.9456 8.2677 8.2902 8.5378 8.6541 10.4775 10.6988 k = 0.1667 0.0962-0.0000 ( 2894 PWs) bands (ev): -56.0126 -56.0126 -30.2716 -30.2696 -22.5236 -22.5148 -22.4696 -22.4679 -3.6058 -3.5487 2.8209 2.8479 3.3910 3.3970 4.3800 4.3954 4.4760 4.4934 4.6021 4.6062 4.6795 4.7289 4.8039 4.8132 4.8719 4.9235 5.2546 5.2808 7.8571 7.9058 8.2714 8.2892 8.5297 8.6355 10.4514 10.6795 k = 0.1771 0.1022-0.0000 ( 2890 PWs) bands (ev): -56.0125 -56.0125 -30.2721 -30.2701 -22.5246 -22.5152 -22.4718 -22.4698 -3.5798 -3.5203 2.8556 2.8834 3.3872 3.3923 4.3747 4.3900 4.4706 4.4924 4.5898 4.6027 4.6707 4.7273 4.8066 4.8105 4.8669 4.9151 5.2625 5.2906 7.8206 7.8645 8.2774 8.2872 8.5237 8.6148 10.4290 10.6629 k = 0.1875 0.1083-0.0000 ( 2896 PWs) bands (ev): -56.0125 -56.0125 -30.2727 -30.2706 -22.5257 -22.5158 -22.4741 -22.4718 -3.5526 -3.4908 2.8909 2.9192 3.3825 3.3863 4.3690 4.3839 4.4646 4.4910 4.5765 4.5999 4.6629 4.7250 4.8068 4.8094 4.8657 4.9114 5.2706 5.3004 7.7830 7.8219 8.2834 8.2859 8.5207 8.5921 10.4103 10.6490 k = 0.1979 0.1143-0.0000 ( 2896 PWs) bands (ev): -56.0124 -56.0124 -30.2733 -30.2712 -22.5268 -22.5164 -22.4763 -22.4737 -3.5244 -3.4605 2.9262 2.9547 3.3772 3.3791 4.3627 4.3772 4.4580 4.4891 4.5632 4.5980 4.6561 4.7215 4.8035 4.8127 4.8681 4.9120 5.2788 5.3101 7.7445 7.7783 8.2771 8.2968 8.5212 8.5676 10.3950 10.6377 k = 0.2083 0.1203-0.0000 ( 2896 PWs) bands (ev): -56.0123 -56.0123 -30.2739 -30.2717 -22.5279 -22.5171 -22.4785 -22.4756 -3.4951 -3.4294 2.9609 2.9890 3.3713 3.3718 4.3558 4.3698 4.4511 4.4866 4.5509 4.5968 4.6501 4.7168 4.8014 4.8162 4.8735 4.9163 5.2871 5.3197 7.7054 7.7342 8.2678 8.3101 8.5259 8.5413 10.3829 10.6289 k = 0.2188 0.1263-0.0000 ( 2900 PWs) bands (ev): -56.0122 -56.0122 -30.2745 -30.2723 -22.5292 -22.5180 -22.4807 -22.4775 -3.4649 -3.3976 2.9937 3.0207 3.3636 3.3674 4.3484 4.3618 4.4440 4.4832 4.5404 4.5964 4.6449 4.7108 4.8014 4.8200 4.8819 4.9236 5.2953 5.3290 7.6660 7.6897 8.2553 8.3258 8.5135 8.5351 10.3739 10.6224 k = 0.2292 0.1323-0.0000 ( 2906 PWs) bands (ev): -56.0121 -56.0121 -30.2752 -30.2729 -22.5306 -22.5190 -22.4827 -22.4794 -3.4339 -3.3653 3.0231 3.0482 3.3575 3.3655 4.3405 4.3534 4.4371 4.4789 4.5321 4.5966 4.6402 4.7040 4.8034 4.8243 4.8931 4.9337 5.3035 5.3381 7.6267 7.6454 8.2393 8.3431 8.4850 8.5488 10.3677 10.6179 k = 0.2396 0.1383-0.0000 ( 2910 PWs) bands (ev): -56.0120 -56.0120 -30.2758 -30.2736 -22.5320 -22.5202 -22.4848 -22.4811 -3.4022 -3.3325 3.0472 3.0694 3.3548 3.3679 4.3324 4.3448 4.4303 4.4738 4.5261 4.5972 4.6361 4.6968 4.8073 4.8288 4.9071 4.9464 5.3115 5.3468 7.5878 7.6016 8.2200 8.3601 8.4578 8.5670 10.3638 10.6151 k = 0.2500 0.1443-0.0000 ( 2918 PWs) bands (ev): -56.0119 -56.0119 -30.2765 -30.2742 -22.5335 -22.5215 -22.4867 -22.4829 -3.3699 -3.2995 3.0634 3.0822 3.3580 3.3766 4.3243 4.3362 4.4239 4.4683 4.5219 4.5980 4.6324 4.6898 4.8126 4.8335 4.9239 4.9616 5.3193 5.3552 7.5496 7.5585 8.1977 8.3684 8.4404 8.5892 10.3620 10.6134 k = 0.2604 0.1504-0.0000 ( 2920 PWs) bands (ev): -56.0118 -56.0118 -30.2771 -30.2749 -22.5350 -22.5229 -22.4884 -22.4845 -3.3372 -3.2663 3.0700 3.0856 3.3685 3.3925 4.3165 4.3280 4.4178 4.4628 4.5192 4.5988 4.6292 4.6836 4.8188 4.8385 4.9434 4.9796 5.3270 5.3631 7.5126 7.5167 8.1725 8.3533 8.4473 8.6154 10.3618 10.6123 k = 0.2708 0.1564-0.0000 ( 2916 PWs) bands (ev): -56.0117 -56.0117 -30.2776 -30.2754 -22.5366 -22.5244 -22.4900 -22.4860 -3.3042 -3.2330 3.0667 3.0800 3.3868 3.4150 4.3093 4.3205 4.4120 4.4575 4.5174 4.5993 4.6265 4.6783 4.8257 4.8436 4.9656 5.0002 5.3344 5.3706 7.4765 7.4769 8.1448 8.3219 8.4715 8.6451 10.3629 10.6111 k = 0.2812 0.1624-0.0000 ( 2896 PWs) bands (ev): -56.0116 -56.0116 -30.2780 -30.2758 -22.5381 -22.5260 -22.4913 -22.4873 -3.2710 -3.1999 3.0549 3.0670 3.4115 3.4425 4.3030 4.3137 4.4066 4.4527 4.5162 4.5993 4.6244 4.6747 4.8330 4.8490 4.9903 5.0236 5.3415 5.3777 7.4381 7.4431 8.1145 8.2842 8.5031 8.6782 10.3648 10.6089 k = 0.2917 0.1684-0.0000 ( 2904 PWs) bands (ev): -56.0115 -56.0115 -30.2787 -30.2765 -22.5398 -22.5278 -22.4926 -22.4886 -3.2378 -3.1671 3.0365 3.0484 3.4404 3.4729 4.2977 4.3079 4.4012 4.4481 4.5154 4.5982 4.6228 4.6727 4.8402 4.8542 5.0174 5.0495 5.3484 5.3843 7.4019 7.4114 8.0821 8.2431 8.5388 8.7143 10.3670 10.6044 k = 0.3021 0.1744-0.0000 ( 2906 PWs) bands (ev): -56.0114 -56.0114 -30.2792 -30.2771 -22.5414 -22.5297 -22.4938 -22.4899 -3.2046 -3.1346 3.0135 3.0257 3.4716 3.5046 4.2936 4.3033 4.3960 4.4439 4.5148 4.5961 4.6222 4.6727 4.8473 4.8594 5.0468 5.0778 5.3550 5.3905 7.3682 7.3820 8.0476 8.1997 8.5779 8.7534 10.3690 10.5963 k = 0.3125 0.1804-0.0000 ( 2910 PWs) bands (ev): -56.0113 -56.0113 -30.2798 -30.2777 -22.5431 -22.5317 -22.4949 -22.4911 -3.1717 -3.1028 2.9875 3.0003 3.5036 3.5364 4.2910 4.2998 4.3910 4.4401 4.5142 4.5929 4.6224 4.6748 4.8542 4.8646 5.0780 5.1083 5.3613 5.3963 7.3373 7.3554 8.0114 8.1542 8.6199 8.7950 10.3702 10.5832 k = 0.3229 0.1864-0.0000 ( 2904 PWs) bands (ev): -56.0112 -56.0112 -30.2803 -30.2783 -22.5447 -22.5337 -22.4957 -22.4921 -3.1392 -3.0716 2.9595 2.9730 3.5352 3.5672 4.2899 4.2975 4.3862 4.4367 4.5139 4.5889 4.6239 4.6788 4.8609 4.8699 5.1109 5.1407 5.3675 5.4017 7.3093 7.3315 7.9735 8.1071 8.6645 8.8391 10.3700 10.5638 k = 0.3333 0.1925-0.0000 ( 2904 PWs) bands (ev): -56.0112 -56.0112 -30.2808 -30.2788 -22.5463 -22.5358 -22.4965 -22.4931 -3.1072 -3.0413 2.9305 2.9447 3.5655 3.5962 4.2903 4.2964 4.3815 4.4336 4.5134 4.5842 4.6267 4.6846 4.8673 4.8750 5.1452 5.1746 5.3735 5.4068 7.2844 7.3108 7.9345 8.0586 8.7114 8.8853 10.3676 10.5379 k = 0.3438 0.1985-0.0000 ( 2910 PWs) bands (ev): -56.0111 -56.0111 -30.2813 -30.2794 -22.5479 -22.5379 -22.4972 -22.4941 -3.0760 -3.0121 2.9011 2.9158 3.5938 3.6230 4.2922 4.2963 4.3769 4.4308 4.5129 4.5790 4.6310 4.6918 4.8734 4.8800 5.1803 5.2096 5.3796 5.4117 7.2626 7.2931 7.8945 8.0091 8.7603 8.9333 10.3622 10.5060 k = 0.3542 0.2045-0.0000 ( 2910 PWs) bands (ev): -56.0110 -56.0110 -30.2817 -30.2800 -22.5494 -22.5400 -22.4978 -22.4949 -3.0456 -2.9841 2.8718 2.8869 3.6198 3.6471 4.2955 4.2970 4.3725 4.4282 4.5124 4.5735 4.6370 4.7004 4.8792 4.8849 5.2160 5.2450 5.3858 5.4165 7.2440 7.2785 7.8541 7.9589 8.8112 8.9830 10.3529 10.4692 k = 0.3646 0.2105-0.0000 ( 2916 PWs) bands (ev): -56.0109 -56.0109 -30.2822 -30.2805 -22.5510 -22.5421 -22.4984 -22.4957 -3.0162 -2.9574 2.8431 2.8584 3.6432 3.6685 4.2985 4.3000 4.3683 4.4257 4.5118 4.5680 4.6448 4.7100 4.8845 4.8896 5.2516 5.2800 5.3927 5.4215 7.2286 7.2669 7.8137 7.9085 8.8636 9.0338 10.3387 10.4285 k = 0.3750 0.2165-0.0000 ( 2918 PWs) bands (ev): -56.0109 -56.0109 -30.2826 -30.2810 -22.5524 -22.5441 -22.4988 -22.4964 -2.9879 -2.9321 2.8153 2.8306 3.6638 3.6869 4.3004 4.3055 4.3643 4.4235 4.5112 4.5624 4.6542 4.7204 4.8896 4.8941 5.2864 5.3133 5.4011 5.4271 7.2160 7.2582 7.7740 7.8585 8.9173 9.0856 10.3190 10.3846 k = 0.3854 0.2225-0.0000 ( 2918 PWs) bands (ev): -56.0108 -56.0108 -30.2830 -30.2815 -22.5537 -22.5461 -22.4992 -22.4970 -2.9610 -2.9086 2.7889 2.8039 3.6817 3.7026 4.3027 4.3116 4.3607 4.4213 4.5105 4.5570 4.6653 4.7313 4.8943 4.8984 5.3193 5.3425 5.4132 5.4341 7.2060 7.2518 7.7356 7.8095 8.9720 9.1378 10.2934 10.3382 k = 0.3958 0.2285-0.0000 ( 2922 PWs) bands (ev): -56.0107 -56.0107 -30.2833 -30.2820 -22.5549 -22.5479 -22.4995 -22.4976 -2.9356 -2.8868 2.7640 2.7785 3.6970 3.7156 4.3051 4.3181 4.3575 4.4191 4.5099 4.5516 4.6778 4.7425 4.8987 4.9025 5.3485 5.3643 5.4316 5.4437 7.1982 7.2472 7.6993 7.7624 9.0274 9.1899 10.2619 10.2900 k = 0.4062 0.2345-0.0000 ( 2922 PWs) bands (ev): -56.0107 -56.0107 -30.2836 -30.2824 -22.5560 -22.5497 -22.4998 -22.4981 -2.9117 -2.8669 2.7408 2.7547 3.7098 3.7262 4.3075 4.3244 4.3549 4.4169 4.5093 4.5465 4.6914 4.7535 4.9027 4.9062 5.3718 5.3781 5.4567 5.4581 7.1920 7.2439 7.6658 7.7181 9.0831 9.2414 10.2255 10.2409 k = 0.4167 0.2406-0.0000 ( 2930 PWs) bands (ev): -56.0106 -56.0106 -30.2839 -30.2828 -22.5570 -22.5514 -22.5001 -22.4986 -2.8897 -2.8491 2.7197 2.7326 3.7205 3.7348 4.3097 4.3297 4.3536 4.4145 4.5088 4.5416 4.7057 4.7641 4.9063 4.9096 5.3866 5.3878 5.4780 5.4851 7.1870 7.2408 7.6359 7.6775 9.1386 9.2915 10.1854 10.1918 k = 0.4271 0.2466-0.0000 ( 2930 PWs) bands (ev): -56.0106 -56.0106 -30.2842 -30.2832 -22.5578 -22.5529 -22.5003 -22.4990 -2.8695 -2.8334 2.7008 2.7126 3.7292 3.7414 4.3118 4.3331 4.3543 4.4121 4.5084 4.5370 4.7202 4.7738 4.9097 4.9127 5.3924 5.3975 5.5019 5.5137 7.1827 7.2371 7.6102 7.6416 9.1935 9.3393 10.1435 10.1439 k = 0.4375 0.2526-0.0000 ( 2932 PWs) bands (ev): -56.0106 -56.0106 -30.2844 -30.2835 -22.5585 -22.5542 -22.5004 -22.4993 -2.8514 -2.8200 2.6842 2.6947 3.7363 3.7465 4.3138 4.3339 4.3575 4.4094 4.5083 4.5326 4.7344 4.7822 4.9126 4.9154 5.3968 5.4034 5.5270 5.5406 7.1787 7.2320 7.5890 7.6115 9.2471 9.3836 10.0985 10.1016 k = 0.4479 0.2586-0.0000 ( 2928 PWs) bands (ev): -56.0105 -56.0105 -30.2845 -30.2837 -22.5590 -22.5554 -22.5005 -22.4996 -2.8354 -2.8089 2.6701 2.6791 3.7419 3.7503 4.3156 4.3331 4.3623 4.4066 4.5085 4.5286 4.7480 4.7892 4.9154 4.9178 5.4003 5.4069 5.5513 5.5648 7.1752 7.2250 7.5726 7.5875 9.2988 9.4231 10.0568 10.0618 k = 0.4583 0.2646-0.0000 ( 2928 PWs) bands (ev): -56.0105 -56.0105 -30.2846 -30.2840 -22.5594 -22.5565 -22.5006 -22.4998 -2.8217 -2.8002 2.6587 2.6660 3.7463 3.7529 4.3174 4.3315 4.3677 4.4035 4.5089 4.5250 4.7605 4.7943 4.9177 4.9197 5.4031 5.4091 5.5731 5.5854 7.1723 7.2161 7.5605 7.5697 9.3475 9.4559 10.0203 10.0259 k = 0.4688 0.2706-0.0000 ( 2930 PWs) bands (ev): -56.0105 -56.0105 -30.2846 -30.2842 -22.5596 -22.5575 -22.5006 -22.5001 -2.8102 -2.7940 2.6499 2.6555 3.7497 3.7546 4.3191 4.3297 4.3731 4.4000 4.5096 4.5217 4.7717 4.7975 4.9195 4.9211 5.4055 5.4102 5.5916 5.6016 7.1707 7.2059 7.5522 7.5574 9.3922 9.4802 9.9901 9.9955 k = 0.4792 0.2766-0.0000 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2843 -22.5596 -22.5582 -22.5006 -22.5002 -2.8013 -2.7904 2.6438 2.6476 3.7523 3.7555 4.3208 4.3278 4.3784 4.3964 4.5108 4.5188 4.7811 4.7986 4.9211 4.9222 5.4074 5.4107 5.6060 5.6131 7.1709 7.1955 7.5470 7.5497 9.4313 9.4939 9.9678 9.9720 k = 0.4896 0.2827-0.0000 ( 2930 PWs) bands (ev): -56.0104 -56.0104 -30.2847 -30.2845 -22.5595 -22.5588 -22.5006 -22.5004 -2.7947 -2.7893 2.6406 2.6425 3.7541 3.7557 4.3224 4.3259 4.3834 4.3924 4.5122 4.5162 4.7886 4.7975 4.9220 4.9226 5.4089 5.4106 5.6156 5.6193 7.1734 7.1861 7.5443 7.5454 9.4628 9.4955 9.9544 9.9568 k = 0.5000 0.2887-0.0000 ( 2926 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7907 -2.7907 2.6401 2.6401 3.7552 3.7552 4.3241 4.3241 4.3881 4.3881 4.5140 4.5140 4.7941 4.7941 4.9225 4.9225 5.4099 5.4099 5.6202 5.6202 7.1785 7.1785 7.5438 7.5438 9.4849 9.4849 9.9507 9.9507 k = 0.5000 0.2887-0.0000 ( 2926 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7907 -2.7907 2.6401 2.6401 3.7552 3.7552 4.3241 4.3241 4.3881 4.3881 4.5140 4.5140 4.7941 4.7941 4.9225 4.9225 5.4099 5.4099 5.6202 5.6202 7.1785 7.1785 7.5438 7.5438 9.4849 9.4849 9.9507 9.9507 k = 0.4940 0.2990-0.0000 ( 2924 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2845 -22.5594 -22.5590 -22.5007 -22.5004 -2.7932 -2.7875 2.6391 2.6441 3.7548 3.7568 4.3184 4.3292 4.3850 4.3905 4.5117 4.5162 4.7932 4.7948 4.9194 4.9258 5.4012 5.4127 5.6203 5.6206 7.1707 7.1893 7.5367 7.5488 9.4793 9.4860 9.9118 9.9911 k = 0.4881 0.3093-0.0000 ( 2928 PWs) bands (ev): -56.0104 -56.0104 -30.2848 -30.2844 -22.5595 -22.5588 -22.5011 -22.5004 -2.7949 -2.7837 2.6410 2.6510 3.7553 3.7593 4.3118 4.3336 4.3813 4.3925 4.5092 4.5181 4.7919 4.7952 4.9163 4.9289 5.3868 5.4095 5.6208 5.6216 7.1659 7.2030 7.5274 7.5519 9.4693 9.4829 9.8760 10.0305 k = 0.4821 0.3196-0.0000 ( 2930 PWs) bands (ev): -56.0104 -56.0104 -30.2849 -30.2844 -22.5595 -22.5584 -22.5016 -22.5006 -2.7960 -2.7791 2.6458 2.6609 3.7570 3.7630 4.3043 4.3370 4.3770 4.3941 4.5067 4.5199 4.7904 4.7954 4.9132 4.9320 5.3673 5.4004 5.6219 5.6232 7.1633 7.2188 7.5164 7.5537 9.4550 9.4760 9.8446 10.0594 k = 0.4762 0.3299-0.0000 ( 2924 PWs) bands (ev): -56.0104 -56.0104 -30.2850 -30.2843 -22.5594 -22.5580 -22.5022 -22.5009 -2.7963 -2.7738 2.6535 2.6736 3.7596 3.7676 4.2958 4.3390 4.3725 4.3955 4.5043 4.5215 4.7886 4.7953 4.9102 4.9348 5.3432 5.3856 5.6235 5.6254 7.1620 7.2355 7.5044 7.5550 9.4370 9.4657 9.8178 10.0527 k = 0.4702 0.3402-0.0000 ( 2928 PWs) bands (ev): -56.0104 -56.0104 -30.2852 -30.2843 -22.5593 -22.5576 -22.5030 -22.5013 -2.7959 -2.7680 2.6640 2.6892 3.7632 3.7732 4.2861 4.3381 4.3690 4.3968 4.5019 4.5230 4.7867 4.7950 4.9074 4.9374 5.3152 5.3656 5.6256 5.6284 7.1606 7.2509 7.4934 7.5571 9.4160 9.4528 9.7956 10.0316 k = 0.4643 0.3505-0.0000 ( 2936 PWs) bands (ev): -56.0104 -56.0104 -30.2854 -30.2844 -22.5592 -22.5571 -22.5039 -22.5019 -2.7948 -2.7615 2.6774 2.7075 3.7677 3.7797 4.2750 4.3325 4.3680 4.3980 4.4996 4.5244 4.7847 4.7946 4.9045 4.9396 5.2842 5.3410 5.6283 5.6320 7.1576 7.2617 7.4859 7.5610 9.3933 9.4380 9.7772 10.0103 k = 0.4583 0.3608-0.0000 ( 2940 PWs) bands (ev): -56.0104 -56.0104 -30.2856 -30.2844 -22.5591 -22.5566 -22.5048 -22.5026 -2.7931 -2.7545 2.6935 2.7286 3.7730 3.7870 4.2624 4.3219 4.3696 4.3992 4.4974 4.5259 4.7827 4.7941 4.9016 4.9415 5.2510 5.3126 5.6314 5.6364 7.1515 7.2642 7.4857 7.5682 9.3699 9.4222 9.7618 9.9897 k = 0.4524 0.3712-0.0000 ( 2936 PWs) bands (ev): -56.0104 -56.0104 -30.2857 -30.2844 -22.5588 -22.5559 -22.5059 -22.5034 -2.7907 -2.7470 2.7123 2.7524 3.7792 3.7952 4.2481 4.3072 4.3727 4.4004 4.4953 4.5275 4.7808 4.7936 4.8988 4.9429 5.2166 5.2810 5.6351 5.6416 7.1410 7.2555 7.4951 7.5796 9.3464 9.4062 9.7484 9.9689 k = 0.4464 0.3815-0.0000 ( 2942 PWs) bands (ev): -56.0104 -56.0104 -30.2859 -30.2845 -22.5585 -22.5552 -22.5071 -22.5044 -2.7877 -2.7391 2.7338 2.7787 3.7860 3.8040 4.2321 4.2888 4.3766 4.4017 4.4932 4.5294 4.7791 4.7930 4.8957 4.9436 5.1816 5.2471 5.6392 5.6474 7.1254 7.2360 7.5139 7.5959 9.3235 9.3907 9.7362 9.9471 k = 0.4405 0.3918-0.0000 ( 2940 PWs) bands (ev): -56.0104 -56.0104 -30.2861 -30.2845 -22.5581 -22.5545 -22.5083 -22.5054 -2.7842 -2.7307 2.7577 2.8075 3.7934 3.8133 4.2142 4.2668 4.3811 4.4030 4.4913 4.5317 4.7776 4.7925 4.8923 4.9435 5.1471 5.2118 5.6438 5.6539 7.1045 7.2079 7.5399 7.6171 9.3013 9.3760 9.7248 9.9235 k = 0.4345 0.4021-0.0000 ( 2940 PWs) bands (ev): -56.0103 -56.0103 -30.2863 -30.2845 -22.5576 -22.5536 -22.5096 -22.5066 -2.7802 -2.7220 2.7841 2.8387 3.8012 3.8232 4.1943 4.2414 4.3858 4.4044 4.4895 4.5344 4.7765 4.7920 4.8884 4.9425 5.1138 5.1760 5.6489 5.6611 7.0787 7.1736 7.5710 7.6430 9.2793 9.3623 9.7139 9.8980 k = 0.4286 0.4124-0.0000 ( 2940 PWs) bands (ev): -56.0103 -56.0103 -30.2864 -30.2846 -22.5572 -22.5527 -22.5109 -22.5078 -2.7758 -2.7131 2.8128 2.8721 3.8094 3.8333 4.1723 4.2126 4.3907 4.4058 4.4878 4.5376 4.7757 4.7916 4.8838 4.9402 5.0827 5.1403 5.6544 5.6689 7.0488 7.1350 7.6054 7.6728 9.2570 9.3494 9.7036 9.8709 k = 0.4226 0.4227-0.0000 ( 2936 PWs) bands (ev): -56.0103 -56.0103 -30.2866 -30.2846 -22.5567 -22.5518 -22.5123 -22.5091 -2.7710 -2.7040 2.8437 2.9076 3.8177 3.8436 4.1483 4.1805 4.3958 4.4072 4.4864 4.5411 4.7752 4.7913 4.8779 4.9364 5.0545 5.1058 5.6603 5.6772 7.0155 7.0936 7.6423 7.7059 9.2337 9.3366 9.6942 9.8429 k = 0.4167 0.4330-0.0000 ( 2932 PWs) bands (ev): -56.0103 -56.0103 -30.2867 -30.2846 -22.5561 -22.5508 -22.5136 -22.5104 -2.7658 -2.6948 2.8766 2.9450 3.8260 3.8539 4.1221 4.1455 4.4008 4.4088 4.4852 4.5450 4.7750 4.7911 4.8703 4.9308 5.0303 5.0732 5.6666 5.6862 6.9798 7.0505 7.6811 7.7417 9.2083 9.3230 9.6860 9.8151 k = 0.4107 0.4433-0.0000 ( 2936 PWs) bands (ev): -56.0103 -56.0103 -30.2870 -30.2847 -22.5556 -22.5499 -22.5151 -22.5119 -2.7604 -2.6856 2.9114 2.9842 3.8341 3.8640 4.0935 4.1080 4.4053 4.4108 4.4845 4.5491 4.7749 4.7911 4.8604 4.9236 5.0108 5.0432 5.6732 5.6956 6.9427 7.0065 7.7215 7.7796 9.1801 9.3073 9.6796 9.7890 k = 0.4048 0.4536-0.0000 ( 2942 PWs) bands (ev): -56.0103 -56.0103 -30.2872 -30.2849 -22.5551 -22.5488 -22.5166 -22.5135 -2.7548 -2.6765 2.9479 3.0250 3.8414 3.8736 4.0616 4.0700 4.4087 4.4139 4.4842 4.5533 4.7744 4.7912 4.8481 4.9151 4.9957 5.0166 5.6801 5.7054 6.9048 6.9625 7.7632 7.8191 9.1485 9.2882 9.6751 9.7660 k = 0.3988 0.4639-0.0000 ( 2938 PWs) bands (ev): -56.0102 -56.0102 -30.2873 -30.2849 -22.5544 -22.5477 -22.5180 -22.5151 -2.7492 -2.6676 2.9859 3.0672 3.8476 3.8824 4.0231 4.0360 4.4108 4.4181 4.4845 4.5575 4.7726 4.7916 4.8344 4.9064 4.9837 4.9941 5.6871 5.7155 6.8671 6.9192 7.8061 7.8600 9.1131 9.2645 9.6727 9.7474 k = 0.3929 0.4743-0.0000 ( 2930 PWs) bands (ev): -56.0102 -56.0102 -30.2874 -30.2849 -22.5538 -22.5465 -22.5194 -22.5166 -2.7435 -2.6589 3.0252 3.1105 3.8511 3.8899 3.9813 4.0046 4.4125 4.4227 4.4856 4.5615 4.7678 4.7923 4.8218 4.8979 4.9705 4.9793 5.6943 5.7259 6.8302 6.8771 7.8501 7.9018 9.0739 9.2353 9.6724 9.7340 k = 0.3869 0.4846-0.0000 ( 2930 PWs) bands (ev): -56.0102 -56.0102 -30.2876 -30.2850 -22.5532 -22.5453 -22.5208 -22.5183 -2.7379 -2.6505 3.0656 3.1547 3.8488 3.8953 3.9398 3.9766 4.4140 4.4269 4.4874 4.5650 4.7578 4.7933 4.8134 4.8896 4.9558 4.9711 5.7014 5.7363 6.7948 6.8370 7.8950 7.9444 9.0311 9.2005 9.6737 9.7258 k = 0.3810 0.4949-0.0000 ( 2934 PWs) bands (ev): -56.0102 -56.0102 -30.2877 -30.2851 -22.5527 -22.5441 -22.5221 -22.5200 -2.7325 -2.6426 3.1067 3.1995 3.8347 3.8987 3.9003 3.9571 4.4155 4.4307 4.4902 4.5678 4.7434 4.7947 4.8098 4.8815 4.9438 4.9647 5.7084 5.7466 6.7614 6.7994 7.9405 7.9872 8.9854 9.1610 9.6766 9.7221 k = 0.3750 0.5052-0.0000 ( 2930 PWs) bands (ev): -56.0101 -56.0101 -30.2878 -30.2851 -22.5521 -22.5429 -22.5234 -22.5216 -2.7273 -2.6353 3.1482 3.2446 3.8058 3.8621 3.9014 3.9490 4.4171 4.4339 4.4940 4.5697 4.7272 4.7961 4.8097 4.8737 4.9346 4.9588 5.7152 5.7566 6.7307 6.7649 7.9864 8.0299 8.9374 9.1178 9.6806 9.7217 k = 0.3690 0.5155-0.0000 ( 2926 PWs) bands (ev): -56.0101 -56.0101 -30.2879 -30.2852 -22.5516 -22.5416 -22.5246 -22.5231 -2.7225 -2.6287 3.1897 3.2897 3.7679 3.8232 3.9044 3.9482 4.4189 4.4363 4.4988 4.5703 4.7114 4.7975 4.8115 4.8665 4.9278 4.9533 5.7215 5.7661 6.7031 6.7340 8.0323 8.0717 8.8883 9.0727 9.6853 9.7234 k = 0.3631 0.5258-0.0000 ( 2918 PWs) bands (ev): -56.0101 -56.0101 -30.2879 -30.2852 -22.5511 -22.5402 -22.5258 -22.5244 -2.7182 -2.6228 3.2305 3.3342 3.7270 3.7834 3.9076 3.9502 4.4207 4.4379 4.5046 4.5693 4.6975 4.7988 4.8143 4.8600 4.9231 4.9479 5.7273 5.7747 6.6791 6.7072 8.0772 8.1118 8.8393 9.0277 9.6900 9.7260 k = 0.3571 0.5361-0.0000 ( 2920 PWs) bands (ev): -56.0101 -56.0101 -30.2881 -30.2852 -22.5507 -22.5389 -22.5273 -22.5254 -2.7144 -2.6177 3.2700 3.3777 3.6867 3.7430 3.9106 3.9529 4.4226 4.4387 4.5111 4.5667 4.6862 4.8000 4.8174 4.8545 4.9201 4.9426 5.7323 5.7823 6.6589 6.6849 8.1202 8.1488 8.7923 8.9849 9.6944 9.7288 k = 0.3512 0.5464-0.0000 ( 2926 PWs) bands (ev): -56.0101 -56.0101 -30.2882 -30.2853 -22.5505 -22.5376 -22.5288 -22.5262 -2.7113 -2.6136 3.3066 3.4190 3.6497 3.7032 3.9131 3.9555 4.4244 4.4388 4.5181 4.5624 4.6779 4.8011 4.8202 4.8502 4.9185 4.9373 5.7363 5.7885 6.6429 6.6675 8.1592 8.1811 8.7494 8.9470 9.6979 9.7312 k = 0.3452 0.5567-0.0000 ( 2934 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2855 -22.5503 -22.5363 -22.5303 -22.5268 -2.7090 -2.6106 3.3380 3.4564 3.6191 3.6654 3.9150 3.9574 4.4261 4.4385 4.5251 4.5569 4.6724 4.8023 4.8222 4.8473 4.9182 4.9325 5.7393 5.7931 6.6314 6.6550 8.1917 8.2065 8.7140 8.9169 9.7004 9.7328 k = 0.3393 0.5670-0.0000 ( 2934 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2855 -22.5502 -22.5350 -22.5317 -22.5271 -2.7075 -2.6087 3.3601 3.4854 3.6002 3.6333 3.9161 3.9587 4.4275 4.4379 4.5316 4.5513 4.6695 4.8033 4.8231 4.8459 4.9190 4.9284 5.7411 5.7959 6.6245 6.6477 8.2136 8.2228 8.6901 8.8973 9.7017 9.7335 k = 0.3333 0.5774-0.0000 ( 2946 PWs) bands (ev): -56.0101 -56.0101 -30.2885 -30.2856 -22.5503 -22.5343 -22.5327 -22.5273 -2.7070 -2.6081 3.3682 3.4971 3.5957 3.6179 3.9165 3.9591 4.4281 4.4375 4.5349 4.5482 4.6686 4.8037 4.8232 4.8455 4.9198 4.9264 5.7417 5.7969 6.6222 6.6453 8.2213 8.2286 8.6816 8.8905 9.7021 9.7337 k = 0.3333 0.5774-0.0000 ( 2946 PWs) bands (ev): -56.0101 -56.0101 -30.2885 -30.2856 -22.5503 -22.5343 -22.5327 -22.5273 -2.7070 -2.6081 3.3682 3.4971 3.5957 3.6179 3.9165 3.9591 4.4281 4.4375 4.5349 4.5482 4.6686 4.8037 4.8232 4.8455 4.9198 4.9264 5.7417 5.7969 6.6222 6.6453 8.2213 8.2286 8.6816 8.8905 9.7021 9.7337 k = 0.3274 0.5670-0.0000 ( 2938 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5502 -22.5350 -22.5318 -22.5271 -2.7075 -2.6088 3.3608 3.4858 3.6005 3.6319 3.9161 3.9587 4.4274 4.4380 4.5319 4.5510 4.6693 4.8031 4.8234 4.8457 4.9188 4.9286 5.7411 5.7959 6.6244 6.6476 8.2141 8.2225 8.6901 8.8972 9.7019 9.7337 k = 0.3214 0.5567-0.0000 ( 2930 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5502 -22.5361 -22.5304 -22.5268 -2.7092 -2.6108 3.3420 3.4593 3.6183 3.6594 3.9150 3.9575 4.4256 4.4392 4.5264 4.5561 4.6711 4.8009 4.8242 4.8460 4.9177 4.9337 5.7393 5.7931 6.6308 6.6543 8.1947 8.2053 8.7138 8.9163 9.7017 9.7344 k = 0.3155 0.5464-0.0000 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2882 -30.2854 -22.5503 -22.5373 -22.5290 -22.5264 -2.7122 -2.6143 3.3176 3.4272 3.6445 3.6897 3.9131 3.9554 4.4231 4.4408 4.5210 4.5609 4.6735 4.7973 4.8249 4.8466 4.9175 4.9402 5.7362 5.7887 6.6410 6.6650 8.1664 8.1799 8.7487 8.9452 9.7024 9.7366 k = 0.3095 0.5361-0.0000 ( 2924 PWs) bands (ev): -56.0101 -56.0101 -30.2881 -30.2852 -22.5505 -22.5383 -22.5275 -22.5258 -2.7164 -2.6194 3.2913 3.3939 3.6742 3.7197 3.9105 3.9527 4.4202 4.4425 4.5160 4.5652 4.6760 4.7926 4.8246 4.8483 4.9190 4.9479 5.7320 5.7828 6.6543 6.6792 8.1331 8.1495 8.7906 8.9808 9.7047 9.7416 k = 0.3036 0.5258-0.0000 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2880 -30.2852 -22.5506 -22.5393 -22.5261 -22.5252 -2.7221 -2.6260 3.2650 3.3612 3.7048 3.7481 3.9071 3.9492 4.4172 4.4442 4.5117 4.5687 4.6782 4.7870 4.8229 4.8512 4.9222 4.9564 5.7267 5.7757 6.6701 6.6965 8.0981 8.1166 8.8360 9.0201 9.7096 9.7509 k = 0.2976 0.5155-0.0000 ( 2932 PWs) bands (ev): -56.0101 -56.0101 -30.2879 -30.2851 -22.5507 -22.5402 -22.5247 -22.5244 -2.7292 -2.6341 3.2399 3.3298 3.7351 3.7743 3.9028 3.9451 4.4144 4.4459 4.5082 4.5715 4.6797 4.7808 4.8200 4.8546 4.9274 4.9655 5.7201 5.7677 6.6878 6.7161 8.0636 8.0834 8.8823 9.0604 9.7181 9.7659 k = 0.2917 0.5052-0.0000 ( 2926 PWs) bands (ev): -56.0102 -56.0102 -30.2877 -30.2849 -22.5507 -22.5408 -22.5236 -22.5232 -2.7379 -2.6440 3.2167 3.3003 3.7642 3.7981 3.8978 3.9404 4.4119 4.4475 4.5054 4.5738 4.6803 4.7743 4.8166 4.8578 4.9346 4.9749 5.7123 5.7592 6.7069 6.7377 8.0312 8.0517 8.9273 9.0994 9.7311 9.7879 k = 0.2857 0.4949-0.0000 ( 2930 PWs) bands (ev): -56.0102 -56.0102 -30.2875 -30.2848 -22.5508 -22.5414 -22.5227 -22.5218 -2.7481 -2.6554 3.1956 3.2729 3.7917 3.8189 3.8919 3.9353 4.4097 4.4490 4.5032 4.5757 4.6795 4.7675 4.8130 4.8602 4.9437 4.9843 5.7032 5.7503 6.7268 6.7605 8.0021 8.0227 8.9692 9.1355 9.7493 9.8178 k = 0.2798 0.4846-0.0000 ( 2926 PWs) bands (ev): -56.0102 -56.0102 -30.2873 -30.2846 -22.5507 -22.5418 -22.5217 -22.5203 -2.7599 -2.6685 3.1770 3.2479 3.8173 3.8360 3.8854 3.9303 4.4081 4.4505 4.5017 4.5774 4.6775 4.7610 4.8094 4.8618 4.9541 4.9935 5.6926 5.7413 6.7472 6.7842 7.9769 7.9976 9.0065 9.1677 9.7733 9.8557 k = 0.2738 0.4743-0.0000 ( 2926 PWs) bands (ev): -56.0103 -56.0103 -30.2871 -30.2844 -22.5506 -22.5420 -22.5207 -22.5188 -2.7734 -2.6833 3.1610 3.2254 3.8401 3.8476 3.8799 3.9264 4.4069 4.4519 4.5007 4.5790 4.6740 4.7547 4.8060 4.8624 4.9654 5.0023 5.6806 5.7322 6.7679 6.8081 7.9561 7.9772 9.0380 9.1958 9.8033 9.9011 k = 0.2679 0.4639-0.0000 ( 2926 PWs) bands (ev): -56.0103 -56.0103 -30.2868 -30.2842 -22.5504 -22.5421 -22.5197 -22.5174 -2.7885 -2.6997 3.1476 3.2055 3.8485 3.8584 3.8800 3.9256 4.4062 4.4533 4.5003 4.5805 4.6690 4.7491 4.8027 4.8621 4.9768 5.0104 5.6671 5.7232 6.7887 6.8321 7.9400 7.9621 9.0630 9.2197 9.8387 9.9521 k = 0.2619 0.4536-0.0000 ( 2926 PWs) bands (ev): -56.0103 -56.0103 -30.2865 -30.2839 -22.5501 -22.5420 -22.5186 -22.5159 -2.8053 -2.7176 3.1368 3.1883 3.8405 3.8622 3.8918 3.9301 4.4060 4.4546 4.5004 4.5822 4.6629 4.7443 4.7995 4.8611 4.9879 5.0176 5.6524 5.7140 6.8098 6.8560 7.9284 7.9527 9.0809 9.2396 9.8785 10.0064 k = 0.2560 0.4433-0.0000 ( 2926 PWs) bands (ev): -56.0104 -56.0104 -30.2862 -30.2836 -22.5498 -22.5417 -22.5175 -22.5145 -2.8237 -2.7372 3.1287 3.1739 3.8270 3.8551 3.9087 3.9395 4.4064 4.4559 4.5009 4.5842 4.6557 4.7402 4.7963 4.8595 4.9979 5.0237 5.6364 5.7046 6.8311 6.8797 7.9214 7.9489 9.0915 9.2553 9.9207 10.0595 k = 0.2500 0.4330-0.0000 ( 2922 PWs) bands (ev): -56.0104 -56.0104 -30.2858 -30.2833 -22.5494 -22.5413 -22.5163 -22.5129 -2.8437 -2.7582 3.1233 3.1622 3.8102 3.8422 3.9254 3.9520 4.4072 4.4573 4.5017 4.5866 4.6479 4.7368 4.7933 4.8574 5.0064 5.0287 5.6194 5.6949 6.8531 6.9033 7.9187 7.9507 9.0946 9.2665 9.9619 10.1037 k = 0.2440 0.4227-0.0000 ( 2930 PWs) bands (ev): -56.0105 -56.0105 -30.2855 -30.2830 -22.5491 -22.5408 -22.5152 -22.5115 -2.8653 -2.7808 3.1203 3.1533 3.7907 3.8254 3.9412 3.9664 4.4085 4.4585 4.5027 4.5893 4.6396 4.7339 4.7903 4.8548 5.0127 5.0325 5.6016 5.6847 6.8759 6.9271 7.9201 7.9576 9.0898 9.2721 9.9958 10.1309 k = 0.2381 0.4124-0.0000 ( 2926 PWs) bands (ev): -56.0106 -56.0106 -30.2851 -30.2826 -22.5485 -22.5400 -22.5140 -22.5100 -2.8884 -2.8047 3.1197 3.1471 3.7686 3.8052 3.9564 3.9820 4.4101 4.4597 4.5038 4.5924 4.6314 4.7315 4.7873 4.8519 5.0165 5.0354 5.5832 5.6740 6.8999 6.9514 7.9253 7.9692 9.0771 9.2710 10.0134 10.1515 k = 0.2321 0.4021-0.0000 ( 2926 PWs) bands (ev): -56.0106 -56.0106 -30.2847 -30.2822 -22.5479 -22.5391 -22.5128 -22.5085 -2.9129 -2.8299 3.1214 3.1437 3.7439 3.7821 3.9713 3.9984 4.4120 4.4609 4.5050 4.5957 4.6236 4.7294 4.7845 4.8486 5.0173 5.0372 5.5645 5.6627 6.9254 6.9765 7.9340 7.9849 9.0564 9.2616 10.0153 10.1819 k = 0.2262 0.3918-0.0000 ( 2926 PWs) bands (ev): -56.0107 -56.0107 -30.2842 -30.2818 -22.5472 -22.5380 -22.5116 -22.5070 -2.9387 -2.8564 3.1250 3.1429 3.7169 3.7562 3.9864 4.0153 4.4140 4.4619 4.5061 4.5984 4.6171 4.7274 4.7817 4.8450 5.0154 5.0378 5.5456 5.6508 6.9525 7.0027 7.9458 8.0043 9.0279 9.2432 10.0137 10.2162 k = 0.2202 0.3815-0.0000 ( 2918 PWs) bands (ev): -56.0108 -56.0108 -30.2837 -30.2812 -22.5464 -22.5368 -22.5102 -22.5055 -2.9658 -2.8840 3.1304 3.1447 3.6875 3.7277 4.0019 4.0328 4.4162 4.4631 4.5073 4.5986 4.6142 4.7255 4.7791 4.8412 5.0109 5.0368 5.5267 5.6383 6.9816 7.0303 7.9602 8.0267 8.9926 9.2157 10.0179 10.2248 k = 0.2143 0.3712-0.0000 ( 2920 PWs) bands (ev): -56.0108 -56.0108 -30.2832 -30.2808 -22.5456 -22.5356 -22.5089 -22.5039 -2.9941 -2.9128 3.1372 3.1491 3.6560 3.6968 4.0181 4.0508 4.4183 4.4641 4.5082 4.5947 4.6163 4.7235 4.7768 4.8371 5.0041 5.0340 5.5082 5.6252 7.0127 7.0596 7.9770 8.0517 8.9513 9.1799 10.0307 10.2228 k = 0.2083 0.3608-0.0000 ( 2918 PWs) bands (ev): -56.0109 -56.0109 -30.2827 -30.2803 -22.5447 -22.5342 -22.5076 -22.5024 -3.0234 -2.9425 3.1451 3.1561 3.6225 3.6637 4.0352 4.0695 4.4202 4.4653 4.5091 4.5895 4.6208 4.7211 4.7748 4.8329 4.9955 5.0292 5.4902 5.6116 7.0457 7.0908 7.9957 8.0787 8.9056 9.1372 10.0525 10.2275 k = 0.2024 0.3505-0.0000 ( 2922 PWs) bands (ev): -56.0110 -56.0110 -30.2823 -30.2798 -22.5437 -22.5329 -22.5062 -22.5008 -3.0536 -2.9731 3.1539 3.1651 3.5874 3.6287 4.0531 4.0887 4.4218 4.4666 4.5097 4.5845 4.6262 4.7185 4.7732 4.8285 4.9852 5.0225 5.4728 5.5975 7.0808 7.1240 8.0161 8.1073 8.8567 9.0897 10.0820 10.2382 k = 0.1964 0.3402-0.0000 ( 2922 PWs) bands (ev): -56.0111 -56.0111 -30.2817 -30.2793 -22.5427 -22.5315 -22.5048 -22.4993 -3.0846 -3.0045 3.1636 3.1757 3.5508 3.5921 4.0719 4.1087 4.4230 4.4681 4.5102 4.5801 4.6318 4.7156 4.7720 4.8240 4.9737 5.0142 5.4563 5.5829 7.1177 7.1592 8.0378 8.1371 8.8061 9.0391 10.1178 10.2530 k = 0.1905 0.3299-0.0000 ( 2918 PWs) bands (ev): -56.0112 -56.0112 -30.2811 -30.2787 -22.5415 -22.5300 -22.5033 -22.4976 -3.1163 -3.0366 3.1740 3.1873 3.5131 3.5543 4.0916 4.1295 4.4238 4.4698 4.5104 4.5767 4.6376 4.7123 4.7713 4.8195 4.9612 5.0043 5.4405 5.5680 7.1564 7.1966 8.0607 8.1678 8.7548 8.9870 10.1582 10.2696 k = 0.1845 0.3196-0.0000 ( 2920 PWs) bands (ev): -56.0113 -56.0113 -30.2806 -30.2782 -22.5404 -22.5286 -22.5017 -22.4960 -3.1485 -3.0693 3.1847 3.1992 3.4748 3.5158 4.1121 4.1510 4.4239 4.4717 4.5104 4.5743 4.6433 4.7088 4.7711 4.8150 4.9480 4.9932 5.4255 5.5526 7.1966 7.2360 8.0844 8.1989 8.7039 8.9348 10.2015 10.2864 k = 0.1786 0.3093-0.0000 ( 2920 PWs) bands (ev): -56.0114 -56.0114 -30.2800 -30.2776 -22.5393 -22.5272 -22.5000 -22.4943 -3.1811 -3.1024 3.1950 3.2107 3.4367 3.4774 4.1334 4.1734 4.4235 4.4738 4.5102 4.5731 4.6486 4.7052 4.7713 4.8106 4.9346 4.9813 5.4112 5.5369 7.2381 7.2774 8.1087 8.2302 8.6543 8.8835 10.2462 10.3022 k = 0.1726 0.2990-0.0000 ( 2914 PWs) bands (ev): -56.0114 -56.0114 -30.2794 -30.2770 -22.5380 -22.5257 -22.4982 -22.4926 -3.2140 -3.1359 3.2033 3.2210 3.3998 3.4402 4.1553 4.1966 4.4226 4.4761 4.5098 4.5730 4.6533 4.7018 4.7720 4.8064 4.9211 4.9688 5.3976 5.5209 7.2807 7.3207 8.1333 8.2612 8.6066 8.8340 10.2894 10.3178 k = 0.1667 0.2887-0.0000 ( 2914 PWs) bands (ev): -56.0115 -56.0115 -30.2788 -30.2764 -22.5368 -22.5244 -22.4964 -22.4908 -3.2470 -3.1697 3.2071 3.2284 3.3663 3.4063 4.1776 4.2205 4.4213 4.4784 4.5094 4.5741 4.6570 4.6992 4.7731 4.8024 4.9080 4.9561 5.3846 5.5046 7.3242 7.3658 8.1578 8.2916 8.5616 8.7870 10.3189 10.3442 k = 0.1607 0.2784-0.0000 ( 2914 PWs) bands (ev): -56.0116 -56.0116 -30.2782 -30.2758 -22.5356 -22.5231 -22.4944 -22.4890 -3.2801 -3.2035 3.2022 3.2295 3.3400 3.3792 4.2000 4.2452 4.4196 4.4808 4.5091 4.5764 4.6593 4.6977 4.7746 4.7989 4.8953 4.9436 5.3720 5.4881 7.3683 7.4123 8.1820 8.3208 8.5198 8.7431 10.3312 10.3839 k = 0.1548 0.2681-0.0000 ( 2906 PWs) bands (ev): -56.0117 -56.0117 -30.2775 -30.2751 -22.5343 -22.5219 -22.4923 -22.4871 -3.3130 -3.2374 3.1856 3.2187 3.3257 3.3626 4.2225 4.2704 4.4176 4.4830 4.5092 4.5799 4.6598 4.6978 4.7766 4.7960 4.8834 4.9314 5.3598 5.4714 7.4129 7.4601 8.2052 8.3480 8.4825 8.7030 10.3397 10.4232 k = 0.1488 0.2577-0.0000 ( 2900 PWs) bands (ev): -56.0118 -56.0118 -30.2769 -30.2745 -22.5330 -22.5208 -22.4902 -22.4852 -3.3457 -3.2712 3.1583 3.1940 3.3243 3.3569 4.2445 4.2959 4.4156 4.4850 4.5099 4.5844 4.6588 4.6994 4.7792 4.7939 4.8724 4.9198 5.3480 5.4545 7.4577 7.5089 8.2267 8.3712 8.4516 8.6674 10.3468 10.4595 k = 0.1429 0.2474-0.0000 ( 2900 PWs) bands (ev): -56.0119 -56.0119 -30.2762 -30.2739 -22.5318 -22.5198 -22.4880 -22.4833 -3.3780 -3.3048 3.1241 3.1603 3.3304 3.3584 4.2658 4.3213 4.4136 4.4868 4.5114 4.5899 4.6569 4.7021 4.7823 4.7927 4.8623 4.9089 5.3364 5.4376 7.5025 7.5585 8.2451 8.3845 8.4336 8.6372 10.3534 10.4923 k = 0.1369 0.2371-0.0000 ( 2898 PWs) bands (ev): -56.0120 -56.0120 -30.2756 -30.2733 -22.5306 -22.5189 -22.4858 -22.4814 -3.4098 -3.3380 3.0864 3.1222 3.3396 3.3637 4.2860 4.3462 4.4120 4.4883 4.5141 4.5964 4.6548 4.7053 4.7864 4.7926 4.8532 4.8989 5.3251 5.4206 7.5470 7.6086 8.2579 8.3812 8.4361 8.6137 10.3602 10.5215 k = 0.1310 0.2268-0.0000 ( 2910 PWs) bands (ev): -56.0121 -56.0121 -30.2751 -30.2728 -22.5295 -22.5181 -22.4836 -22.4795 -3.4410 -3.3709 3.0470 3.0821 3.3496 3.3704 4.3048 4.3697 4.4109 4.4897 4.5181 4.6036 4.6532 4.7085 4.7914 4.7937 4.8450 4.8899 5.3140 5.4036 7.5911 7.6588 8.2619 8.3761 8.4453 8.5989 10.3679 10.5476 k = 0.1250 0.2165-0.0000 ( 2902 PWs) bands (ev): -56.0122 -56.0122 -30.2744 -30.2722 -22.5283 -22.5173 -22.4812 -22.4775 -3.4715 -3.4032 3.0072 3.0413 3.3594 3.3775 4.3219 4.3901 4.4119 4.4911 4.5239 4.6110 4.6528 4.7117 4.7951 4.7989 4.8380 4.8823 5.3032 5.3868 7.6345 7.7090 8.2566 8.3782 8.4511 8.5941 10.3770 10.5712 k = 0.1190 0.2062-0.0000 ( 2902 PWs) bands (ev): -56.0123 -56.0123 -30.2738 -30.2716 -22.5273 -22.5166 -22.4788 -22.4755 -3.5013 -3.4348 2.9676 3.0007 3.3684 3.3842 4.3369 4.4012 4.4201 4.4924 4.5316 4.6179 4.6545 4.7147 4.7982 4.8071 4.8324 4.8762 5.2926 5.3702 7.6772 7.7588 8.2455 8.3846 8.4535 8.5985 10.3880 10.5933 k = 0.1131 0.1959-0.0000 ( 2906 PWs) bands (ev): -56.0124 -56.0124 -30.2733 -30.2711 -22.5262 -22.5160 -22.4765 -22.4736 -3.5300 -3.4657 2.9286 2.9605 3.3763 3.3901 4.3498 4.4037 4.4346 4.4936 4.5413 4.6232 4.6590 4.7173 4.8016 4.8158 4.8295 4.8722 5.2824 5.3539 7.7188 7.8080 8.2326 8.3892 8.4571 8.6092 10.4014 10.6147 k = 0.1071 0.1856-0.0000 ( 2898 PWs) bands (ev): -56.0125 -56.0125 -30.2726 -30.2706 -22.5252 -22.5155 -22.4741 -22.4715 -3.5578 -3.4958 2.8905 2.9212 3.3828 3.3951 4.3607 4.4046 4.4480 4.4948 4.5529 4.6270 4.6662 4.7198 4.8047 4.8191 4.8351 4.8719 5.2725 5.3380 7.7593 7.8562 8.2200 8.3885 8.4656 8.6231 10.4174 10.6359 k = 0.1012 0.1753-0.0000 ( 2898 PWs) bands (ev): -56.0126 -56.0126 -30.2721 -30.2701 -22.5243 -22.5151 -22.4718 -22.4696 -3.5845 -3.5249 2.8535 2.8829 3.3880 3.3990 4.3697 4.4056 4.4589 4.4958 4.5656 4.6296 4.6753 4.7220 4.8057 4.8191 4.8465 4.8775 5.2630 5.3225 7.7985 7.9032 8.2088 8.3833 8.4787 8.6382 10.4365 10.6577 k = 0.0952 0.1650-0.0000 ( 2892 PWs) bands (ev): -56.0126 -56.0126 -30.2715 -30.2695 -22.5233 -22.5146 -22.4695 -22.4676 -3.6100 -3.5530 2.8179 2.8459 3.3919 3.4018 4.3771 4.4070 4.4675 4.4966 4.5784 4.6318 4.6850 4.7241 4.8044 4.8193 4.8588 4.8907 5.2540 5.3076 7.8365 7.9488 8.1996 8.3761 8.4944 8.6533 10.4588 10.6803 k = 0.0893 0.1546-0.0000 ( 2888 PWs) bands (ev): -56.0127 -56.0127 -30.2709 -30.2690 -22.5225 -22.5143 -22.4673 -22.4657 -3.6342 -3.5799 2.7838 2.8104 3.3945 3.4036 4.3834 4.4086 4.4743 4.4972 4.5905 4.6340 4.6944 4.7260 4.8022 4.8187 4.8731 4.9099 5.2455 5.2933 7.8730 7.9925 8.1925 8.3684 8.5110 8.6676 10.4846 10.7042 k = 0.0833 0.1443-0.0000 ( 2884 PWs) bands (ev): -56.0128 -56.0128 -30.2703 -30.2686 -22.5216 -22.5140 -22.4651 -22.4638 -3.6571 -3.6057 2.7514 2.7765 3.3959 3.4043 4.3886 4.4105 4.4796 4.4976 4.6015 4.6363 4.7030 4.7278 4.7998 4.8171 4.8906 4.9325 5.2376 5.2798 7.9081 8.0340 8.1876 8.3609 8.5278 8.6807 10.5136 10.7295 k = 0.0774 0.1340-0.0000 ( 2888 PWs) bands (ev): -56.0129 -56.0129 -30.2699 -30.2682 -22.5209 -22.5138 -22.4631 -22.4620 -3.6785 -3.6302 2.7208 2.7444 3.3963 3.4041 4.3932 4.4125 4.4838 4.4978 4.6111 4.6388 4.7105 4.7294 4.7974 4.8148 4.9112 4.9568 5.2303 5.2670 7.9417 8.0731 8.1850 8.3540 8.5443 8.6924 10.5460 10.7560 k = 0.0714 0.1237-0.0000 ( 2888 PWs) bands (ev): -56.0129 -56.0129 -30.2694 -30.2678 -22.5202 -22.5136 -22.4612 -22.4603 -3.6985 -3.6534 2.6921 2.7141 3.3959 3.4031 4.3973 4.4146 4.4871 4.4980 4.6193 4.6414 4.7168 4.7309 4.7954 4.8123 4.9343 4.9818 5.2238 5.2551 7.9738 8.1090 8.1850 8.3477 8.5602 8.7026 10.5815 10.7837 k = 0.0655 0.1134-0.0000 ( 2892 PWs) bands (ev): -56.0130 -56.0130 -30.2690 -30.2675 -22.5195 -22.5135 -22.4594 -22.4587 -3.7169 -3.6751 2.6655 2.6858 3.3948 3.4015 4.4011 4.4167 4.4897 4.4980 4.6264 4.6442 4.7220 4.7323 4.7936 4.8096 4.9591 5.0065 5.2182 5.2442 8.0042 8.1402 8.1887 8.3420 8.5755 8.7111 10.6197 10.8121 k = 0.0595 0.1031-0.0000 ( 2892 PWs) bands (ev): -56.0131 -56.0131 -30.2685 -30.2672 -22.5189 -22.5134 -22.4577 -22.4572 -3.7338 -3.6953 2.6409 2.6596 3.3932 3.3994 4.4045 4.4188 4.4918 4.4979 4.6324 4.6469 4.7263 4.7336 4.7921 4.8070 4.9848 5.0304 5.2135 5.2343 8.0329 8.1631 8.1993 8.3369 8.5901 8.7180 10.6602 10.8407 k = 0.0536 0.0928-0.0000 ( 2890 PWs) bands (ev): -56.0131 -56.0131 -30.2681 -30.2669 -22.5183 -22.5134 -22.4562 -22.4558 -3.7489 -3.7140 2.6186 2.6355 3.3913 3.3969 4.4078 4.4207 4.4934 4.4978 4.6377 4.6496 4.7297 4.7348 4.7908 4.8046 5.0105 5.0525 5.2096 5.2257 8.0597 8.1755 8.2188 8.3323 8.6040 8.7231 10.7023 10.8689 k = 0.0476 0.0825-0.0000 ( 2890 PWs) bands (ev): -56.0132 -56.0132 -30.2678 -30.2667 -22.5177 -22.5134 -22.4547 -22.4545 -3.7624 -3.7311 2.5985 2.6136 3.3892 3.3942 4.4107 4.4224 4.4946 4.4977 4.6422 4.6521 4.7325 4.7359 4.7899 4.8022 5.0355 5.0725 5.2067 5.2186 8.0845 8.1828 8.2410 8.3283 8.6173 8.7266 10.7455 10.8957 k = 0.0417 0.0722-0.0000 ( 2885 PWs) bands (ev): -56.0132 -56.0132 -30.2674 -30.2664 -22.5171 -22.5133 -22.4534 -22.4533 -3.7742 -3.7466 2.5807 2.5941 3.3870 3.3914 4.4135 4.4239 4.4956 4.4976 4.6462 4.6544 4.7348 4.7370 4.7891 4.8000 5.0591 5.0896 5.2042 5.2137 8.1070 8.1890 8.2617 8.3250 8.6300 8.7285 10.7887 10.9201 k = 0.0357 0.0619-0.0000 ( 2899 PWs) bands (ev): -56.0133 -56.0133 -30.2672 -30.2664 -22.5167 -22.5135 -22.4524 -22.4523 -3.7841 -3.7604 2.5654 2.5769 3.3849 3.3887 4.4160 4.4251 4.4962 4.4975 4.6495 4.6562 4.7366 4.7379 4.7885 4.7979 5.0805 5.1037 5.2017 5.2115 8.1272 8.1946 8.2797 8.3224 8.6421 8.7289 10.8312 10.9409 k = 0.0298 0.0515-0.0000 ( 2887 PWs) bands (ev): -56.0133 -56.0133 -30.2668 -30.2661 -22.5162 -22.5135 -22.4514 -22.4513 -3.7923 -3.7724 2.5525 2.5621 3.3830 3.3861 4.4184 4.4261 4.4967 4.4975 4.6524 4.6579 4.7381 4.7388 4.7882 4.7960 5.0989 5.1147 5.1997 5.2115 8.1448 8.1996 8.2945 8.3208 8.6537 8.7277 10.8718 10.9574 k = 0.0238 0.0412-0.0000 ( 2883 PWs) bands (ev): -56.0133 -56.0133 -30.2665 -30.2660 -22.5158 -22.5136 -22.4506 -22.4506 -3.7986 -3.7826 2.5420 2.5497 3.3813 3.3839 4.4204 4.4267 4.4971 4.4974 4.6549 4.6592 4.7392 4.7395 4.7881 4.7944 5.1137 5.1228 5.1991 5.2126 8.1600 8.2035 8.3060 8.3202 8.6648 8.7252 10.9094 10.9697 k = 0.0179 0.0309-0.0000 ( 2879 PWs) bands (ev): -56.0133 -56.0133 -30.2663 -30.2659 -22.5154 -22.5138 -22.4500 -22.4499 -3.8031 -3.7911 2.5341 2.5399 3.3801 3.3820 4.4222 4.4270 4.4973 4.4974 4.6569 4.6601 4.7400 4.7402 4.7882 4.7929 5.1244 5.1285 5.2005 5.2137 8.1728 8.2056 8.3144 8.3206 8.6753 8.7213 10.9428 10.9788 k = 0.0119 0.0206-0.0000 ( 2875 PWs) bands (ev): -56.0133 -56.0133 -30.2661 -30.2658 -22.5150 -22.5139 -22.4495 -22.4495 -3.8058 -3.7977 2.5287 2.5326 3.3792 3.3805 4.4238 4.4270 4.4974 4.4975 4.6585 4.6606 4.7406 4.7407 4.7885 4.7916 5.1311 5.1323 5.2035 5.2140 8.1835 8.2056 8.3198 8.3217 8.6852 8.7162 10.9703 10.9860 k = 0.0060 0.0103-0.0000 ( 2875 PWs) bands (ev): -56.0134 -56.0134 -30.2660 -30.2658 -22.5147 -22.5142 -22.4492 -22.4492 -3.8066 -3.8025 2.5258 2.5278 3.3788 3.3794 4.4250 4.4266 4.4975 4.4975 4.6596 4.6606 4.7409 4.7409 4.7890 4.7905 5.1344 5.1345 5.2073 5.2131 8.1922 8.2033 8.3226 8.3229 8.6943 8.7099 10.9889 10.9917 k = 0.0000 0.0000 0.0000 ( 2875 PWs) bands (ev): -56.0134 -56.0134 -30.2659 -30.2659 -22.5144 -22.5144 -22.4491 -22.4491 -3.8055 -3.8055 2.5255 2.5255 3.3788 3.3788 4.4260 4.4260 4.4975 4.4975 4.6603 4.6603 4.7410 4.7410 4.7897 4.7897 5.1353 5.1353 5.2107 5.2107 8.1988 8.1988 8.3234 8.3234 8.7026 8.7026 10.9946 10.9946 k = 0.0000 0.0000 0.0000 ( 2875 PWs) bands (ev): -56.0134 -56.0134 -30.2659 -30.2659 -22.5144 -22.5144 -22.4491 -22.4491 -3.8055 -3.8055 2.5255 2.5255 3.3788 3.3788 4.4260 4.4260 4.4975 4.4975 4.6603 4.6603 4.7410 4.7410 4.7897 4.7897 5.1353 5.1353 5.2107 5.2107 8.1988 8.1988 8.3234 8.3234 8.7026 8.7026 10.9946 10.9946 k = 0.0000 0.0000 0.0119 ( 2875 PWs) bands (ev): -56.0134 -56.0134 -30.2659 -30.2659 -22.5144 -22.5144 -22.4491 -22.4491 -3.8052 -3.8052 2.5147 2.5147 3.3894 3.3894 4.4275 4.4275 4.4943 4.5005 4.6611 4.6611 4.7335 4.7472 4.7896 4.7896 5.1320 5.1407 5.2115 5.2115 8.1985 8.1985 8.3213 8.3247 8.7013 8.7013 10.9925 10.9964 k = 0.0000 0.0000 0.0237 ( 2875 PWs) bands (ev): -56.0134 -56.0134 -30.2659 -30.2659 -22.5144 -22.5144 -22.4491 -22.4491 -3.8043 -3.8043 2.4840 2.4840 3.4191 3.4191 4.4320 4.4320 4.4910 4.5033 4.6637 4.6637 4.7249 4.7519 4.7896 4.7896 5.1308 5.1478 5.2137 5.2137 8.1975 8.1975 8.3183 8.3250 8.6973 8.6973 10.9901 10.9977 k = 0.0000 0.0000 0.0356 ( 2875 PWs) bands (ev): -56.0134 -56.0134 -30.2659 -30.2659 -22.5144 -22.5144 -22.4491 -22.4491 -3.8028 -3.8028 2.4374 2.4374 3.4636 3.4636 4.4393 4.4393 4.4877 4.5059 4.6686 4.6686 4.7154 4.7549 4.7896 4.7896 5.1318 5.1564 5.2173 5.2173 8.1958 8.1958 8.3146 8.3245 8.6906 8.6906 10.9874 10.9986 k = 0.0000 0.0000 0.0474 ( 2869 PWs) bands (ev): -56.0134 -56.0134 -30.2658 -30.2658 -22.5144 -22.5144 -22.4491 -22.4491 -3.8008 -3.8008 2.3796 2.3796 3.5178 3.5178 4.4489 4.4489 4.4842 4.5083 4.6766 4.6766 4.7053 4.7564 4.7898 4.7898 5.1350 5.1665 5.2222 5.2222 8.1934 8.1934 8.3100 8.3230 8.6813 8.6813 10.9845 10.9991 k = 0.0000 0.0000 0.0593 ( 2905 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5147 -22.5147 -22.4493 -22.4493 -3.7983 -3.7983 2.3146 2.3146 3.5769 3.5769 4.4600 4.4600 4.4806 4.5103 4.6889 4.6889 4.6946 4.7560 4.7901 4.7901 5.1403 5.1775 5.2284 5.2284 8.1903 8.1903 8.3048 8.3207 8.6693 8.6693 10.9813 10.9992 k = 0.0000 0.0000 0.0712 ( 2905 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5147 -22.5147 -22.4493 -22.4493 -3.7952 -3.7952 2.2453 2.2453 3.6373 3.6373 4.4717 4.4717 4.4771 4.5120 4.6840 4.7071 4.7071 4.7543 4.7914 4.7914 5.1476 5.1894 5.2358 5.2358 8.1866 8.1866 8.2989 8.3175 8.6545 8.6545 10.9780 10.9988 k = 0.0000 0.0000 0.0830 ( 2905 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5147 -22.5147 -22.4493 -22.4493 -3.7917 -3.7917 2.1739 2.1739 3.6959 3.6959 4.4736 4.4825 4.4825 4.5134 4.6735 4.7314 4.7314 4.7513 4.7952 4.7952 5.1567 5.2020 5.2442 5.2442 8.1822 8.1822 8.2926 8.3135 8.6371 8.6371 10.9746 10.9980 k = 0.0000 0.0000 0.0949 ( 2905 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5147 -22.5147 -22.4493 -22.4493 -3.7877 -3.7877 2.1020 2.1020 3.7508 3.7508 4.4702 4.4913 4.4913 4.5143 4.6632 4.7471 4.7564 4.7564 4.8085 4.8085 5.1672 5.2150 5.2535 5.2535 8.1771 8.1771 8.2857 8.3087 8.6169 8.6169 10.9711 10.9967 k = 0.0000 0.0000 0.1067 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7834 -3.7834 2.0307 2.0307 3.8006 3.8006 4.4669 4.4976 4.4976 4.5147 4.6536 4.7421 4.7698 4.7698 4.8443 4.8443 5.1790 5.2283 5.2637 5.2637 8.1713 8.1713 8.2785 8.3033 8.5939 8.5939 10.9676 10.9951 k = 0.0000 0.0000 0.1186 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7788 -3.7788 1.9608 1.9608 3.8445 3.8445 4.4636 4.5014 4.5014 4.5145 4.6446 4.7362 4.7739 4.7739 4.8998 4.8998 5.1917 5.2417 5.2747 5.2747 8.1647 8.1647 8.2711 8.2972 8.5684 8.5684 10.9642 10.9930 k = 0.0000 0.0000 0.1305 ( 2900 PWs) bands (ev): -56.0134 -56.0134 -30.2661 -30.2661 -22.5147 -22.5147 -22.4492 -22.4492 -3.7740 -3.7740 1.8930 1.8930 3.8826 3.8826 4.4606 4.5032 4.5032 4.5137 4.6366 4.7299 4.7751 4.7751 4.9675 4.9675 5.2051 5.2549 5.2867 5.2867 8.1572 8.1572 8.2635 8.2906 8.5404 8.5404 10.9608 10.9906 k = 0.0000 0.0000 0.1423 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7690 -3.7690 1.8279 1.8279 3.9150 3.9150 4.4576 4.5032 4.5032 4.5120 4.6296 4.7231 4.7753 4.7753 5.0432 5.0432 5.2189 5.2680 5.2998 5.2998 8.1487 8.1487 8.2558 8.2836 8.5100 8.5100 10.9575 10.9880 k = 0.0000 0.0000 0.1542 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7639 -3.7639 1.7658 1.7658 3.9424 3.9424 4.4549 4.5021 4.5021 4.5096 4.6238 4.7160 4.7750 4.7750 5.1235 5.1235 5.2329 5.2806 5.3154 5.3154 8.1389 8.1389 8.2482 8.2762 8.4778 8.4778 10.9544 10.9837 k = 0.0000 0.0000 0.1660 ( 2918 PWs) bands (ev): -56.0134 -56.0134 -30.2663 -30.2663 -22.5149 -22.5149 -22.4493 -22.4493 -3.7587 -3.7587 1.7071 1.7071 3.9655 3.9655 4.4524 4.5001 4.5001 4.5063 4.6192 4.7088 4.7743 4.7743 5.2024 5.2024 5.2469 5.2927 5.3372 5.3372 8.1276 8.1276 8.2408 8.2686 8.4441 8.4441 10.9516 10.9760 k = 0.0000 0.0000 0.1779 ( 2912 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4493 -22.4493 -3.7536 -3.7536 1.6522 1.6522 3.9848 3.9848 4.4503 4.4977 4.4977 4.5024 4.6159 4.7015 4.7737 4.7737 5.2607 5.2660 5.2660 5.3042 5.3771 5.3771 8.1143 8.1143 8.2337 8.2609 8.4098 8.4098 10.9490 10.9647 k = 0.0000 0.0000 0.1898 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7487 -3.7487 1.6012 1.6012 4.0010 4.0010 4.4485 4.4951 4.4951 4.4980 4.6138 4.6944 4.7730 4.7730 5.2742 5.3019 5.3019 5.3149 5.4458 5.4458 8.0985 8.0985 8.2270 8.2532 8.3758 8.3758 10.9438 10.9455 k = 0.0000 0.0000 0.2016 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7439 -3.7439 1.5544 1.5544 4.0145 4.0145 4.4470 4.4923 4.4923 4.4932 4.6128 4.6873 4.7723 4.7723 5.2871 5.3212 5.3212 5.3246 5.5302 5.5302 8.0794 8.0794 8.2207 8.2455 8.3434 8.3434 10.9105 10.9105 k = 0.0000 0.0000 0.2135 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7394 -3.7394 1.5120 1.5120 4.0258 4.0258 4.4459 4.4881 4.4896 4.4896 4.6126 4.6804 4.7716 4.7716 5.2993 5.3334 5.3344 5.3344 5.6183 5.6183 8.0567 8.0567 8.2151 8.2381 8.3138 8.3138 10.8730 10.8730 k = 0.0000 0.0000 0.2253 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7353 -3.7353 1.4742 1.4742 4.0351 4.0351 4.4452 4.4829 4.4869 4.4869 4.6133 4.6736 4.7710 4.7710 5.3107 5.3412 5.3447 5.3447 5.7048 5.7048 8.0302 8.0302 8.2101 8.2311 8.2882 8.2882 10.8365 10.8365 k = 0.0000 0.0000 0.2372 ( 2900 PWs) bands (ev): -56.0134 -56.0134 -30.2661 -30.2661 -22.5148 -22.5148 -22.4492 -22.4492 -3.7315 -3.7315 1.4412 1.4412 4.0428 4.0428 4.4450 4.4778 4.4846 4.4846 4.6147 4.6671 4.7704 4.7704 5.3211 5.3477 5.3532 5.3532 5.7869 5.7869 8.0006 8.0006 8.2058 8.2244 8.2671 8.2671 10.8030 10.8030 k = 0.0000 0.0000 0.2491 ( 2900 PWs) bands (ev): -56.0134 -56.0134 -30.2661 -30.2661 -22.5148 -22.5148 -22.4492 -22.4492 -3.7282 -3.7282 1.4130 1.4130 4.0490 4.0490 4.4452 4.4728 4.4824 4.4824 4.6167 4.6608 4.7699 4.7699 5.3305 5.3530 5.3603 5.3603 5.8621 5.8621 7.9696 7.9696 8.2024 8.2184 8.2504 8.2504 10.7736 10.7736 k = 0.0000 0.0000 0.2609 ( 2894 PWs) bands (ev): -56.0134 -56.0134 -30.2661 -30.2661 -22.5147 -22.5147 -22.4492 -22.4492 -3.7255 -3.7255 1.3898 1.3898 4.0540 4.0540 4.4458 4.4681 4.4807 4.4807 4.6193 4.6549 4.7694 4.7694 5.3388 5.3570 5.3660 5.3660 5.9281 5.9281 7.9394 7.9394 8.1999 8.2129 8.2378 8.2378 10.7489 10.7489 k = 0.0000 0.0000 0.2728 ( 2888 PWs) bands (ev): -56.0134 -56.0134 -30.2660 -30.2660 -22.5147 -22.5147 -22.4492 -22.4492 -3.7233 -3.7233 1.3716 1.3716 4.0577 4.0577 4.4469 4.4638 4.4793 4.4793 4.6224 4.6492 4.7691 4.7691 5.3459 5.3596 5.3704 5.3704 5.9826 5.9826 7.9122 7.9122 8.1983 8.2082 8.2286 8.2286 10.7293 10.7293 k = 0.0000 0.0000 0.2846 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7217 -3.7217 1.3586 1.3586 4.0603 4.0603 4.4485 4.4598 4.4781 4.4781 4.6258 4.6438 4.7688 4.7688 5.3516 5.3608 5.3736 5.3736 6.0234 6.0234 7.8908 7.8908 8.1976 8.2043 8.2224 8.2224 10.7151 10.7151 k = 0.0000 0.0000 0.2965 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2662 -22.5148 -22.5148 -22.4492 -22.4492 -3.7207 -3.7207 1.3508 1.3508 4.0618 4.0618 4.4506 4.4562 4.4775 4.4775 4.6298 4.6388 4.7686 4.7686 5.3560 5.3606 5.3755 5.3755 6.0488 6.0488 7.8769 7.8769 8.1978 8.2012 8.2188 8.2188 10.7065 10.7065 k = 0.0000 0.0000 0.3084 ( 2894 PWs) bands (ev): -56.0134 -56.0134 -30.2661 -30.2661 -22.5147 -22.5147 -22.4492 -22.4492 -3.7204 -3.7204 1.3482 1.3482 4.0623 4.0623 4.4532 4.4532 4.4774 4.4774 4.6341 4.6341 4.7686 4.7686 5.3590 5.3590 5.3761 5.3761 6.0574 6.0574 7.8722 7.8722 8.1991 8.1991 8.2176 8.2176 10.7036 10.7036 k = 0.0000 0.0000 0.3084 ( 2894 PWs) bands (ev): -56.0134 -56.0134 -30.2661 -30.2661 -22.5147 -22.5147 -22.4492 -22.4492 -3.7204 -3.7204 1.3482 1.3482 4.0623 4.0623 4.4532 4.4532 4.4774 4.4774 4.6341 4.6341 4.7686 4.7686 5.3590 5.3590 5.3761 5.3761 6.0574 6.0574 7.8722 7.8722 8.1991 8.1991 8.2176 8.2176 10.7036 10.7036 k = 0.0104 0.0060 0.3084 ( 2902 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2661 -22.5151 -22.5145 -22.4493 -22.4493 -3.7217 -3.7173 1.3481 1.3509 4.0610 4.0642 4.4527 4.4529 4.4740 4.4801 4.6338 4.6338 4.7685 4.7687 5.3569 5.3576 5.3730 5.3772 6.0587 6.0587 7.8661 7.8771 8.1959 8.1978 8.2107 8.2279 10.6662 10.7090 k = 0.0208 0.0120 0.3084 ( 2906 PWs) bands (ev): -56.0134 -56.0134 -30.2664 -30.2661 -22.5154 -22.5143 -22.4496 -22.4496 -3.7212 -3.7124 1.3507 1.3563 4.0604 4.0668 4.4506 4.4520 4.4709 4.4821 4.6328 4.6330 4.7683 4.7688 5.3484 5.3532 5.3709 5.3757 6.0625 6.0627 7.8584 7.8812 8.1856 8.1955 8.2097 8.2383 10.6150 10.6785 k = 0.0312 0.0180 0.3084 ( 2902 PWs) bands (ev): -56.0134 -56.0134 -30.2665 -30.2661 -22.5158 -22.5141 -22.4500 -22.4500 -3.7188 -3.7057 1.3560 1.3644 4.0604 4.0702 4.4459 4.4508 4.4689 4.4832 4.6312 4.6318 4.7681 4.7690 5.3331 5.3446 5.3708 5.3732 6.0686 6.0693 7.8487 7.8841 8.1723 8.1932 8.2106 8.2485 10.5599 10.6301 k = 0.0417 0.0241 0.3084 ( 2898 PWs) bands (ev): -56.0133 -56.0133 -30.2667 -30.2661 -22.5161 -22.5139 -22.4506 -22.4506 -3.7147 -3.6972 1.3639 1.3752 4.0608 4.0742 4.4379 4.4489 4.4686 4.4834 4.6290 4.6302 4.7679 4.7692 5.3127 5.3307 5.3712 5.3715 6.0766 6.0781 7.8363 7.8855 8.1578 8.1912 8.2117 8.2583 10.5054 10.5766 k = 0.0521 0.0301 0.3084 ( 2892 PWs) bands (ev): -56.0133 -56.0133 -30.2669 -30.2662 -22.5165 -22.5138 -22.4514 -22.4513 -3.7088 -3.6870 1.3745 1.3885 4.0616 4.0789 4.4271 4.4460 4.4693 4.4831 4.6261 4.6284 4.7677 4.7695 5.2886 5.3119 5.3701 5.3726 6.0861 6.0890 7.8207 7.8848 8.1430 8.1899 8.2129 8.2677 10.4535 10.5236 k = 0.0625 0.0361 0.3084 ( 2894 PWs) bands (ev): -56.0133 -56.0133 -30.2672 -30.2663 -22.5170 -22.5137 -22.4523 -22.4522 -3.7010 -3.6751 1.3878 1.4045 4.0626 4.0841 4.4134 4.4416 4.4706 4.4823 4.6227 4.6265 4.7675 4.7700 5.2616 5.2893 5.3695 5.3739 6.0969 6.1016 7.8015 7.8811 8.1285 8.1894 8.2141 8.2767 10.4057 10.4734 k = 0.0729 0.0421 0.3084 ( 2902 PWs) bands (ev): -56.0132 -56.0132 -30.2676 -30.2666 -22.5175 -22.5137 -22.4535 -22.4534 -3.6916 -3.6615 1.4037 1.4230 4.0635 4.0899 4.3971 4.4350 4.4724 4.4815 4.6188 4.6244 4.7672 4.7706 5.2329 5.2638 5.3691 5.3752 6.1087 6.1157 7.7786 7.8737 8.1148 8.1895 8.2153 8.2851 10.3629 10.4275 k = 0.0833 0.0481 0.3084 ( 2898 PWs) bands (ev): -56.0132 -56.0132 -30.2679 -30.2667 -22.5180 -22.5136 -22.4548 -22.4545 -3.6804 -3.6462 1.4222 1.4440 4.0642 4.0961 4.3783 4.4260 4.4746 4.4810 4.6149 4.6225 4.7670 4.7714 5.2033 5.2364 5.3689 5.3765 6.1213 6.1308 7.7522 7.8621 8.1024 8.1902 8.2164 8.2925 10.3260 10.3870 k = 0.0938 0.0541 0.3084 ( 2900 PWs) bands (ev): -56.0131 -56.0131 -30.2683 -30.2670 -22.5185 -22.5136 -22.4563 -22.4559 -3.6675 -3.6294 1.4432 1.4675 4.0642 4.1025 4.3568 4.4142 4.4770 4.4810 4.6108 4.6206 4.7669 4.7724 5.1736 5.2079 5.3688 5.3778 6.1343 6.1469 7.7227 7.8462 8.0916 8.1913 8.2171 8.2984 10.2959 10.3526 k = 0.1042 0.0601 0.3084 ( 2896 PWs) bands (ev): -56.0131 -56.0131 -30.2686 -30.2673 -22.5191 -22.5136 -22.4578 -22.4573 -3.6530 -3.6111 1.4668 1.4935 4.0629 4.1087 4.3330 4.3998 4.4797 4.4815 4.6069 4.6188 4.7669 4.7738 5.1446 5.1790 5.3687 5.3790 6.1477 6.1637 7.6906 7.8262 8.0823 8.1927 8.2171 8.3023 10.2733 10.3250 k = 0.1146 0.0662 0.3084 ( 2896 PWs) bands (ev): -56.0130 -56.0130 -30.2691 -30.2676 -22.5198 -22.5137 -22.4595 -22.4589 -3.6368 -3.5913 1.4928 1.5218 4.0598 4.1140 4.3073 4.3832 4.4825 4.4825 4.6032 4.6172 4.7669 4.7753 5.1167 5.1503 5.3684 5.3799 6.1613 6.1810 7.6564 7.8027 8.0742 8.1940 8.2161 8.3038 10.2585 10.3048 k = 0.1250 0.0722 0.3084 ( 2896 PWs) bands (ev): -56.0129 -56.0129 -30.2695 -30.2679 -22.5205 -22.5139 -22.4613 -22.4606 -3.6191 -3.5701 1.5213 1.5524 4.0539 4.1173 4.2810 4.3653 4.4838 4.4854 4.5997 4.6157 4.7671 4.7772 5.0905 5.1224 5.3680 5.3806 6.1749 6.1985 7.6206 7.7764 8.0670 8.1949 8.2140 8.3030 10.2520 10.2922 k = 0.1354 0.0782 0.3084 ( 2892 PWs) bands (ev): -56.0129 -56.0129 -30.2700 -30.2683 -22.5212 -22.5140 -22.4632 -22.4623 -3.6000 -3.5475 1.5521 1.5852 4.0440 4.1162 4.2565 4.3474 4.4855 4.4886 4.5966 4.6144 4.7675 4.7794 5.0662 5.0956 5.3674 5.3810 6.1884 6.2162 7.5840 7.7481 8.0601 8.1944 8.2109 8.3005 10.2538 10.2872 k = 0.1458 0.0842 0.3084 ( 2898 PWs) bands (ev): -56.0128 -56.0128 -30.2705 -30.2688 -22.5220 -22.5143 -22.4653 -22.4641 -3.5793 -3.5237 1.5852 1.6201 4.0292 4.1071 4.2375 4.3309 4.4874 4.4919 4.5937 4.6132 4.7679 4.7819 5.0440 5.0701 5.3664 5.3810 6.2016 6.2338 7.5470 7.7185 8.0527 8.1911 8.2074 8.2976 10.2636 10.2898 k = 0.1562 0.0902 0.3084 ( 2900 PWs) bands (ev): -56.0127 -56.0127 -30.2711 -30.2692 -22.5229 -22.5146 -22.4674 -22.4660 -3.5573 -3.4987 1.6205 1.6571 4.0083 4.0866 4.2276 4.3170 4.4896 4.4954 4.5911 4.6122 4.7685 4.7846 5.0240 5.0461 5.3652 5.3806 6.2143 6.2511 7.5102 7.6883 8.0440 8.1831 8.2043 8.2966 10.2809 10.2995 k = 0.1667 0.0962 0.3084 ( 2908 PWs) bands (ev): -56.0126 -56.0126 -30.2717 -30.2697 -22.5239 -22.5150 -22.4696 -22.4680 -3.5340 -3.4726 1.6578 1.6959 3.9811 4.0553 4.2263 4.3068 4.4919 4.4991 4.5886 4.6112 4.7693 4.7877 5.0060 5.0238 5.3635 5.3797 6.2262 6.2677 7.4742 7.6582 8.0330 8.1689 8.2029 8.2995 10.3048 10.3156 k = 0.1771 0.1022 0.3084 ( 2904 PWs) bands (ev): -56.0126 -56.0126 -30.2722 -30.2702 -22.5248 -22.5155 -22.4718 -22.4699 -3.5095 -3.4455 1.6972 1.7366 3.9477 4.0165 4.2308 4.3004 4.4945 4.5030 4.5865 4.6104 4.7702 4.7910 4.9901 5.0032 5.3614 5.3782 6.2373 6.2834 7.4396 7.6287 8.0192 8.1484 8.2043 8.3071 10.3344 10.3374 k = 0.1875 0.1083 0.3084 ( 2904 PWs) bands (ev): -56.0125 -56.0125 -30.2728 -30.2707 -22.5259 -22.5160 -22.4740 -22.4718 -3.4839 -3.4175 1.7384 1.7788 3.9089 3.9730 4.2386 4.2974 4.4972 4.5071 4.5844 4.6097 4.7713 4.7947 4.9760 4.9843 5.3588 5.3761 6.2471 6.2979 7.4070 7.6002 8.0020 8.1222 8.2095 8.3193 10.3636 10.3683 k = 0.1979 0.1143 0.3084 ( 2912 PWs) bands (ev): -56.0124 -56.0124 -30.2734 -30.2713 -22.5270 -22.5167 -22.4763 -22.4738 -3.4572 -3.3886 1.7813 1.8225 3.8657 3.9264 4.2483 4.2974 4.4999 4.5115 4.5825 4.6090 4.7723 4.7985 4.9636 4.9671 5.3557 5.3734 6.2554 6.3107 7.3768 7.5732 7.9817 8.0917 8.2190 8.3357 10.3931 10.4050 k = 0.2083 0.1203 0.3084 ( 2924 PWs) bands (ev): -56.0123 -56.0123 -30.2741 -30.2720 -22.5283 -22.5175 -22.4786 -22.4757 -3.4295 -3.3591 1.8258 1.8675 3.8193 3.8779 4.2589 4.2995 4.5028 4.5163 4.5808 4.6085 4.7734 4.8026 4.9515 4.9528 5.3521 5.3700 6.2620 6.3214 7.3496 7.5480 7.9589 8.0580 8.2330 8.3560 10.4243 10.4429 k = 0.2188 0.1263 0.3084 ( 2928 PWs) bands (ev): -56.0122 -56.0122 -30.2748 -30.2726 -22.5296 -22.5184 -22.4807 -22.4776 -3.4010 -3.3289 1.8716 1.9136 3.7707 3.8283 4.2702 4.3033 4.5058 4.5215 4.5793 4.6080 4.7745 4.8069 4.9376 4.9436 5.3479 5.3659 6.2666 6.3297 7.3259 7.5248 7.9344 8.0221 8.2514 8.3799 10.4555 10.4798 k = 0.2292 0.1323 0.3084 ( 2936 PWs) bands (ev): -56.0121 -56.0121 -30.2754 -30.2732 -22.5309 -22.5194 -22.4829 -22.4795 -3.3717 -3.2983 1.9186 1.9604 3.7206 3.7782 4.2817 4.3083 4.5089 4.5272 4.5781 4.6076 4.7754 4.8114 4.9253 4.9358 5.3432 5.3611 6.2690 6.3352 7.3060 7.5039 7.9090 7.9847 8.2740 8.4073 10.4849 10.5136 k = 0.2396 0.1383 0.3084 ( 2940 PWs) bands (ev): -56.0120 -56.0120 -30.2761 -30.2739 -22.5323 -22.5205 -22.4849 -22.4813 -3.3417 -3.2673 1.9665 2.0078 3.6699 3.7281 4.2931 4.3141 4.5120 4.5334 4.5771 4.6075 4.7761 4.8161 4.9148 4.9294 5.3380 5.3557 6.2689 6.3375 7.2903 7.4852 7.8836 7.9467 8.3007 8.4381 10.5101 10.5414 k = 0.2500 0.1443 0.3084 ( 2940 PWs) bands (ev): -56.0119 -56.0119 -30.2767 -30.2745 -22.5338 -22.5217 -22.4868 -22.4830 -3.3113 -3.2361 2.0150 2.0554 3.6191 3.6785 4.3043 4.3203 4.5151 4.5402 4.5766 4.6078 4.7765 4.8210 4.9061 4.9245 5.3322 5.3496 6.2664 6.3365 7.2787 7.4687 7.8587 7.9085 8.3314 8.4722 10.5285 10.5601 k = 0.2604 0.1504 0.3084 ( 2936 PWs) bands (ev): -56.0118 -56.0118 -30.2772 -30.2750 -22.5352 -22.5231 -22.4885 -22.4846 -3.2804 -3.2048 2.0638 2.1029 3.5689 3.6299 4.3151 4.3266 4.5182 4.5474 4.5765 4.6085 4.7765 4.8260 4.8993 4.9211 5.3259 5.3429 6.2614 6.3321 7.2712 7.4540 7.8351 7.8707 8.3658 8.5096 10.5371 10.5659 k = 0.2708 0.1564 0.3084 ( 2928 PWs) bands (ev): -56.0117 -56.0117 -30.2778 -30.2755 -22.5367 -22.5246 -22.4900 -22.4860 -3.2492 -3.1734 2.1126 2.1499 3.5199 3.5826 4.3253 4.3330 4.5213 4.5549 4.5770 4.6102 4.7762 4.8311 4.8944 4.9192 5.3191 5.3357 6.2539 6.3245 7.2674 7.4409 7.8132 7.8337 8.4040 8.5502 10.5326 10.5553 k = 0.2812 0.1624 0.3084 ( 2926 PWs) bands (ev): -56.0116 -56.0116 -30.2783 -30.2761 -22.5383 -22.5262 -22.4915 -22.4875 -3.2178 -3.1422 2.1609 2.1960 3.4724 3.5371 4.3346 4.3392 4.5240 4.5620 4.5781 4.6131 4.7756 4.8361 4.8915 4.9190 5.3119 5.3279 6.2441 6.3138 7.2668 7.4289 7.7933 7.7979 8.4457 8.5938 10.5124 10.5262 k = 0.2917 0.1684 0.3084 ( 2922 PWs) bands (ev): -56.0115 -56.0115 -30.2788 -30.2767 -22.5399 -22.5280 -22.4928 -22.4888 -3.1864 -3.1114 2.2083 2.2407 3.4270 3.4939 4.3432 4.3450 4.5265 4.5680 4.5800 4.6180 4.7750 4.8412 4.8905 4.9206 5.3043 5.3196 6.2323 6.3005 7.2685 7.4175 7.7635 7.7754 8.4908 8.6404 10.4753 10.4785 k = 0.3021 0.1744 0.3084 ( 2922 PWs) bands (ev): -56.0114 -56.0114 -30.2794 -30.2773 -22.5415 -22.5299 -22.4939 -22.4901 -3.1551 -3.0809 2.2542 2.2835 3.3842 3.4533 4.3503 4.3507 4.5287 4.5725 4.5827 4.6251 4.7748 4.8462 4.8914 4.9241 5.2964 5.3110 6.2187 6.2849 7.2718 7.4064 7.7307 7.7593 8.5392 8.6898 10.4154 10.4223 k = 0.3125 0.1804 0.3084 ( 2922 PWs) bands (ev): -56.0114 -56.0114 -30.2799 -30.2779 -22.5432 -22.5318 -22.4950 -22.4912 -3.1240 -3.0510 2.2981 2.3239 3.3445 3.4157 4.3552 4.3573 4.5305 4.5753 4.5861 4.6340 4.7758 4.8511 4.8941 4.9298 5.2882 5.3021 6.2036 6.2677 7.2756 7.3951 7.6996 7.7445 8.5906 8.7419 10.3415 10.3572 k = 0.3229 0.1864 0.3084 ( 2922 PWs) bands (ev): -56.0113 -56.0113 -30.2804 -30.2784 -22.5448 -22.5339 -22.4959 -22.4923 -3.0933 -3.0218 2.3394 2.3613 3.3084 3.3816 4.3595 4.3630 4.5319 4.5766 4.5901 4.6437 4.7786 4.8561 4.8988 4.9377 5.2798 5.2929 6.1876 6.2493 7.2789 7.3836 7.6703 7.7302 8.6449 8.7963 10.2622 10.2849 k = 0.3333 0.1925 0.3084 ( 2922 PWs) bands (ev): -56.0112 -56.0112 -30.2809 -30.2790 -22.5464 -22.5359 -22.4967 -22.4933 -3.0631 -2.9935 2.3774 2.3952 3.2766 3.3514 4.3632 4.3677 4.5330 4.5769 4.5946 4.6528 4.7843 4.8610 4.9054 4.9479 5.2713 5.2836 6.1708 6.2301 7.2809 7.3717 7.6425 7.7154 8.7019 8.8528 10.1820 10.2105 k = 0.3438 0.1985 0.3084 ( 2922 PWs) bands (ev): -56.0111 -56.0111 -30.2814 -30.2795 -22.5480 -22.5380 -22.4974 -22.4942 -3.0335 -2.9662 2.4114 2.4250 3.2493 3.3254 4.3664 4.3717 4.5339 4.5765 4.5993 4.6601 4.7932 4.8660 4.9142 4.9607 5.2627 5.2743 6.1538 6.2107 7.2807 7.3596 7.6160 7.6989 8.7613 8.9112 10.1050 10.1383 k = 0.3542 0.2045 0.3084 ( 2914 PWs) bands (ev): -56.0110 -56.0110 -30.2818 -30.2800 -22.5494 -22.5400 -22.4979 -22.4950 -3.0048 -2.9400 2.4408 2.4504 3.2272 3.3038 4.3692 4.3749 4.5347 4.5756 4.6042 4.6649 4.8053 4.8711 4.9259 4.9761 5.2542 5.2651 6.1369 6.1915 7.2778 7.3473 7.5904 7.6794 8.8229 8.9709 10.0343 10.0718 k = 0.3646 0.2105 0.3084 ( 2914 PWs) bands (ev): -56.0109 -56.0109 -30.2822 -30.2805 -22.5509 -22.5420 -22.4985 -22.4958 -2.9770 -2.9151 2.4652 2.4711 3.2105 3.2866 4.3714 4.3774 4.5353 4.5743 4.6089 4.6673 4.8193 4.8761 4.9411 4.9940 5.2459 5.2562 6.1204 6.1727 7.2719 7.3349 7.5651 7.6560 8.8864 9.0316 9.9723 10.0135 k = 0.3750 0.2165 0.3084 ( 2914 PWs) bands (ev): -56.0109 -56.0109 -30.2826 -30.2810 -22.5523 -22.5441 -22.4989 -22.4964 -2.9503 -2.8917 2.4844 2.4871 3.1993 3.2739 4.3733 4.3794 4.5359 4.5727 4.6133 4.6678 4.8338 4.8811 4.9604 5.0143 5.2378 5.2477 6.1047 6.1548 7.2629 7.3225 7.5396 7.6280 8.9514 9.0927 9.9210 9.9653 k = 0.3854 0.2225 0.3084 ( 2918 PWs) bands (ev): -56.0108 -56.0108 -30.2830 -30.2815 -22.5536 -22.5460 -22.4993 -22.4971 -2.9248 -2.8698 2.4982 2.4986 3.1933 3.2653 4.3748 4.3808 4.5364 4.5710 4.6174 4.6669 4.8473 4.8860 4.9842 5.0368 5.2301 5.2397 6.0900 6.1380 7.2506 7.3102 7.5137 7.5950 9.0176 9.1536 9.8816 9.9281 k = 0.3958 0.2285 0.3084 ( 2924 PWs) bands (ev): -56.0107 -56.0107 -30.2833 -30.2820 -22.5549 -22.5479 -22.4997 -22.4977 -2.9007 -2.8496 2.5060 2.5073 3.1921 3.2602 4.3760 4.3819 4.5370 4.5690 4.6211 4.6652 4.8593 4.8906 5.0120 5.0609 5.2230 5.2327 6.0766 6.1225 7.2353 7.2978 7.4872 7.5573 9.0846 9.2137 9.8548 9.9022 k = 0.4062 0.2345 0.3084 ( 2922 PWs) bands (ev): -56.0107 -56.0107 -30.2836 -30.2824 -22.5559 -22.5496 -22.4999 -22.4982 -2.8781 -2.8312 2.5098 2.5121 3.1948 3.2580 4.3770 4.3826 4.5376 4.5669 4.6244 4.6630 4.8696 4.8952 5.0427 5.0859 5.2168 5.2271 6.0647 6.1085 7.2169 7.2850 7.4608 7.5160 9.1519 9.2722 9.8408 9.8873 k = 0.4167 0.2406 0.3084 ( 2922 PWs) bands (ev): -56.0106 -56.0106 -30.2839 -30.2828 -22.5569 -22.5513 -22.5001 -22.4986 -2.8572 -2.8147 2.5108 2.5135 3.2006 3.2581 4.3778 4.3831 4.5383 4.5648 4.6273 4.6605 4.8784 4.8994 5.0747 5.1102 5.2120 5.2237 6.0547 6.0960 7.1958 7.2712 7.4351 7.4729 9.2188 9.3283 9.8387 9.8821 k = 0.4271 0.2466 0.3084 ( 2912 PWs) bands (ev): -56.0106 -56.0106 -30.2840 -30.2830 -22.5576 -22.5527 -22.5003 -22.4989 -2.8381 -2.8003 2.5097 2.5124 3.2084 3.2595 4.3785 4.3834 4.5392 4.5627 4.6299 4.6581 4.8860 4.9032 5.1057 5.1318 5.2095 5.2241 6.0466 6.0852 7.1726 7.2550 7.4109 7.4307 9.2845 9.3815 9.8472 9.8852 k = 0.4375 0.2526 0.3084 ( 2918 PWs) bands (ev): -56.0105 -56.0105 -30.2842 -30.2834 -22.5584 -22.5541 -22.5004 -22.4993 -2.8208 -2.7880 2.5073 2.5097 3.2175 3.2617 4.3791 4.3834 4.5400 4.5604 4.6322 4.6555 4.8924 4.9065 5.1323 5.1477 5.2115 5.2301 6.0405 6.0760 7.1481 7.2347 7.3892 7.3929 9.3481 9.4311 9.8640 9.8946 k = 0.4479 0.2586 0.3084 ( 2924 PWs) bands (ev): -56.0105 -56.0105 -30.2844 -30.2837 -22.5589 -22.5554 -22.5006 -22.4996 -2.8056 -2.7779 2.5041 2.5061 3.2269 3.2639 4.3796 4.3833 4.5410 4.5582 4.6342 4.6531 4.8979 4.9093 5.1500 5.1565 5.2212 5.2422 6.0365 6.0682 7.1241 7.2090 7.3629 7.3703 9.4084 9.4763 9.8861 9.9078 k = 0.4583 0.2646 0.3084 ( 2928 PWs) bands (ev): -56.0105 -56.0105 -30.2846 -30.2840 -22.5593 -22.5565 -22.5007 -22.4999 -2.7924 -2.7701 2.5007 2.5024 3.2360 3.2657 4.3801 4.3831 4.5422 4.5560 4.6361 4.6508 4.9026 4.9115 5.1580 5.1600 5.2383 5.2576 6.0346 6.0616 7.1024 7.1786 7.3421 7.3545 9.4637 9.5164 9.9100 9.9226 k = 0.4688 0.2706 0.3084 ( 2920 PWs) bands (ev): -56.0105 -56.0105 -30.2846 -30.2841 -22.5595 -22.5574 -22.5006 -22.5001 -2.7815 -2.7646 2.4977 2.4989 3.2445 3.2668 4.3805 4.3829 4.5435 4.5539 4.6379 4.6486 4.9066 4.9132 5.1604 5.1608 5.2574 5.2725 6.0346 6.0560 7.0852 7.1467 7.3294 7.3418 9.5119 9.5498 9.9319 9.9368 k = 0.4792 0.2766 0.3084 ( 2920 PWs) bands (ev): -56.0105 -56.0105 -30.2846 -30.2843 -22.5596 -22.5581 -22.5006 -22.5003 -2.7728 -2.7614 2.4953 2.4961 3.2518 3.2667 4.3810 4.3825 4.5449 4.5519 4.6395 4.6466 4.9097 4.9140 5.1606 5.1606 5.2740 5.2841 6.0362 6.0511 7.0746 7.1175 7.3225 7.3320 9.5505 9.5748 9.9486 9.9486 k = 0.4896 0.2827 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2844 -22.5595 -22.5587 -22.5006 -22.5004 -2.7664 -2.7607 2.4939 2.4942 3.2577 3.2652 4.3814 4.3822 4.5464 4.5499 4.6412 4.6447 4.9120 4.9141 5.1603 5.1603 5.2856 5.2907 6.0389 6.0466 7.0721 7.0941 7.3200 7.3251 9.5772 9.5890 9.9569 9.9581 k = 0.5000 0.2887 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5592 -22.5006 -22.5006 -2.7623 -2.7623 2.4935 2.4935 3.2622 3.2622 4.3818 4.3818 4.5481 4.5481 4.6429 4.6429 4.9135 4.9135 5.1601 5.1601 5.2913 5.2913 6.0425 6.0425 7.0786 7.0786 7.3210 7.3210 9.5902 9.5902 9.9605 9.9605 k = 0.5000 0.2887 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5592 -22.5006 -22.5006 -2.7623 -2.7623 2.4935 2.4935 3.2622 3.2622 4.3818 4.3818 4.5481 4.5481 4.6429 4.6429 4.9135 4.9135 5.1601 5.1601 5.2913 5.2913 6.0425 6.0425 7.0786 7.0786 7.3210 7.3210 9.5902 9.5902 9.9605 9.9605 k = 0.4940 0.2990 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2845 -22.5593 -22.5590 -22.5008 -22.5004 -2.7647 -2.7593 2.4934 2.4966 3.2614 3.2633 4.3801 4.3839 4.5451 4.5498 4.6411 4.6436 4.9118 4.9143 5.1506 5.1654 5.2881 5.2943 6.0406 6.0473 7.0792 7.0818 7.3124 7.3289 9.5866 9.5906 9.9334 9.9763 k = 0.4881 0.3093 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2847 -30.2844 -22.5594 -22.5587 -22.5011 -22.5005 -2.7664 -2.7555 2.4963 2.5028 3.2609 3.2647 4.3788 4.3865 4.5406 4.5503 4.6378 4.6435 4.9092 4.9142 5.1370 5.1663 5.2850 5.2969 6.0416 6.0550 7.0832 7.0890 7.3031 7.3364 9.5798 9.5879 9.8972 9.9790 k = 0.4821 0.3196 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2848 -30.2843 -22.5594 -22.5584 -22.5016 -22.5006 -2.7674 -2.7512 2.5022 2.5119 3.2606 3.2663 4.3780 4.3894 4.5344 4.5497 4.6326 4.6427 4.9056 4.9133 5.1198 5.1627 5.2825 5.2989 6.0454 6.0651 7.0901 7.1000 7.2930 7.3438 9.5701 9.5821 9.8541 9.9674 k = 0.4762 0.3299 0.3084 ( 2924 PWs) bands (ev): -56.0104 -56.0104 -30.2850 -30.2843 -22.5594 -22.5580 -22.5023 -22.5009 -2.7677 -2.7461 2.5110 2.5241 3.2607 3.2681 4.3775 4.3924 4.5262 4.5482 4.6252 4.6416 4.9011 4.9117 5.0998 5.1553 5.2807 5.3003 6.0521 6.0777 7.0989 7.1146 7.2823 7.3517 9.5574 9.5733 9.8059 9.9425 k = 0.4702 0.3402 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2851 -30.2843 -22.5593 -22.5575 -22.5029 -22.5013 -2.7673 -2.7405 2.5229 2.5391 3.2610 3.2702 4.3775 4.3955 4.5158 4.5459 4.6151 4.6402 4.8957 4.9093 5.0777 5.1445 5.2799 5.3014 6.0613 6.0924 7.1084 7.1318 7.2719 7.3609 9.5420 9.5614 9.7545 9.9067 k = 0.4643 0.3505 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2852 -30.2842 -22.5591 -22.5570 -22.5038 -22.5018 -2.7662 -2.7343 2.5376 2.5570 3.2617 3.2725 4.3776 4.3980 4.5032 4.5428 4.6019 4.6387 4.8894 4.9063 5.0547 5.1314 5.2797 5.3023 6.0729 6.1089 7.1172 7.1498 7.2634 7.3721 9.5238 9.5462 9.7019 9.8634 k = 0.4583 0.3608 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2854 -30.2842 -22.5589 -22.5564 -22.5047 -22.5025 -2.7646 -2.7276 2.5551 2.5778 3.2626 3.2750 4.3777 4.3993 4.4884 4.5389 4.5854 4.6373 4.8822 4.9027 5.0318 5.1170 5.2801 5.3031 6.0867 6.1272 7.1238 7.1649 7.2604 7.3863 9.5026 9.5271 9.6506 9.8159 k = 0.4524 0.3712 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2856 -30.2842 -22.5587 -22.5558 -22.5058 -22.5033 -2.7623 -2.7204 2.5754 2.6012 3.2638 3.2777 4.3774 4.3979 4.4724 4.5342 4.5661 4.6360 4.8743 4.8985 5.0099 5.1022 5.2808 5.3038 6.1025 6.1470 7.1267 7.1711 7.2688 7.4042 9.4777 9.5027 9.6037 9.7668 k = 0.4464 0.3815 0.3084 ( 2928 PWs) bands (ev): -56.0104 -56.0104 -30.2858 -30.2843 -22.5584 -22.5551 -22.5070 -22.5043 -2.7594 -2.7127 2.5984 2.6273 3.2653 3.2805 4.3748 4.3920 4.4568 4.5277 4.5460 4.6350 4.8657 4.8936 4.9900 5.0879 5.2819 5.3046 6.1201 6.1683 7.1246 7.1674 7.2899 7.4261 9.4471 9.4723 9.5650 9.7183 k = 0.4405 0.3918 0.3084 ( 2928 PWs) bands (ev): -56.0104 -56.0103 -30.2860 -30.2844 -22.5580 -22.5544 -22.5082 -22.5054 -2.7561 -2.7048 2.6239 2.6559 3.2671 3.2834 4.3634 4.3844 4.4428 4.5155 4.5317 4.6344 4.8569 4.8884 4.9724 5.0748 5.2831 5.3053 6.1394 6.1908 7.1166 7.1580 7.3196 7.4518 9.4079 9.4386 9.5353 9.6722 k = 0.4345 0.4021 0.3084 ( 2928 PWs) bands (ev): -56.0103 -56.0103 -30.2862 -30.2844 -22.5576 -22.5536 -22.5095 -22.5065 -2.7522 -2.6965 2.6519 2.6869 3.2691 3.2864 4.3380 4.3776 4.4283 4.5012 4.5245 4.6342 4.8478 4.8827 4.9573 5.0634 5.2844 5.3061 6.1602 6.2146 7.1029 7.1463 7.3541 7.4810 9.3611 9.4036 9.5120 9.6303 k = 0.4286 0.4124 0.3084 ( 2928 PWs) bands (ev): -56.0103 -56.0103 -30.2863 -30.2845 -22.5571 -22.5527 -22.5109 -22.5077 -2.7479 -2.6879 2.6822 2.7201 3.2715 3.2895 4.3031 4.3629 4.4147 4.4933 4.5192 4.6343 4.8388 4.8766 4.9448 5.0538 5.2858 5.3070 6.1824 6.2395 7.0847 7.1334 7.3913 7.5128 9.3107 9.3661 9.4924 9.5936 k = 0.4226 0.4227 0.3084 ( 2926 PWs) bands (ev): -56.0103 -56.0103 -30.2865 -30.2845 -22.5566 -22.5518 -22.5122 -22.5090 -2.7433 -2.6792 2.7146 2.7553 3.2742 3.2927 4.2618 4.3338 4.4078 4.4909 4.5152 4.6350 4.8299 4.8704 4.9346 5.0461 5.2872 5.3078 6.2059 6.2654 7.0634 7.1189 7.4301 7.5465 9.2596 9.3254 9.4754 9.5629 k = 0.4167 0.4330 0.3084 ( 2926 PWs) bands (ev): -56.0103 -56.0103 -30.2867 -30.2846 -22.5560 -22.5508 -22.5137 -22.5104 -2.7384 -2.6704 2.7491 2.7924 3.2773 3.2960 4.2158 4.2942 4.4058 4.4901 4.5133 4.6361 4.8212 4.8643 4.9263 5.0402 5.2887 5.3087 6.2306 6.2922 7.0400 7.1030 7.4696 7.5813 9.2092 9.2818 9.4605 9.5381 k = 0.4107 0.4433 0.3084 ( 2932 PWs) bands (ev): -56.0103 -56.0103 -30.2869 -30.2847 -22.5555 -22.5498 -22.5151 -22.5120 -2.7332 -2.6616 2.7852 2.8310 3.2807 3.2995 4.1663 4.2489 4.4059 4.4882 4.5145 4.6377 4.8128 4.8583 4.9197 5.0359 5.2902 5.3096 6.2562 6.3198 7.0153 7.0856 7.5092 7.6164 9.1602 9.2363 9.4474 9.5189 k = 0.4048 0.4536 0.3084 ( 2932 PWs) bands (ev): -56.0102 -56.0102 -30.2871 -30.2847 -22.5550 -22.5488 -22.5166 -22.5135 -2.7278 -2.6529 2.8229 2.8710 3.2845 3.3033 4.1141 4.2002 4.4069 4.4846 4.5186 4.6397 4.8048 4.8527 4.9144 5.0331 5.2917 5.3105 6.2827 6.3479 6.9898 7.0671 7.5481 7.6509 9.1134 9.1898 9.4362 9.5046 k = 0.3988 0.4639 0.3084 ( 2924 PWs) bands (ev): -56.0102 -56.0102 -30.2872 -30.2847 -22.5543 -22.5476 -22.5179 -22.5150 -2.7224 -2.6444 2.8617 2.9118 3.2887 3.3077 4.0602 4.1492 4.4083 4.4800 4.5242 4.6422 4.7972 4.8477 4.9101 5.0316 5.2933 5.3114 6.3099 6.3763 6.9640 7.0478 7.5859 7.6842 9.0692 9.1436 9.4270 9.4948 k = 0.3929 0.4743 0.3084 ( 2920 PWs) bands (ev): -56.0102 -56.0102 -30.2873 -30.2848 -22.5537 -22.5464 -22.5193 -22.5166 -2.7169 -2.6361 2.9012 2.9531 3.2933 3.3132 4.0051 4.0967 4.4098 4.4750 4.5305 4.6449 4.7899 4.8432 4.9068 5.0310 5.2949 5.3123 6.3375 6.4048 6.9382 7.0280 7.6219 7.7155 9.0283 9.0986 9.4198 9.4891 k = 0.3869 0.4846 0.3084 ( 2924 PWs) bands (ev): -56.0102 -56.0102 -30.2875 -30.2849 -22.5532 -22.5453 -22.5207 -22.5182 -2.7115 -2.6281 2.9408 2.9944 3.2979 3.3206 3.9496 4.0434 4.4114 4.4697 4.5368 4.6479 4.7831 4.8393 4.9041 5.0312 5.2966 5.3132 6.3653 6.4329 6.9128 7.0082 7.6555 7.7439 8.9911 9.0559 9.4144 9.4871 k = 0.3810 0.4949 0.3084 ( 2932 PWs) bands (ev): -56.0102 -56.0102 -30.2877 -30.2851 -22.5526 -22.5441 -22.5221 -22.5200 -2.7063 -2.6206 2.9797 3.0350 3.3025 3.3309 3.8942 3.9895 4.4129 4.4645 4.5429 4.6511 4.7767 4.8361 4.9020 5.0319 5.2983 5.3140 6.3930 6.4602 6.8881 6.9888 7.6861 7.7687 8.9582 9.0164 9.4108 9.4886 k = 0.3750 0.5052 0.3084 ( 2932 PWs) bands (ev): -56.0101 -56.0101 -30.2878 -30.2851 -22.5521 -22.5429 -22.5234 -22.5216 -2.7014 -2.6136 3.0166 3.0744 3.3072 3.3452 3.8395 3.9357 4.4145 4.4595 4.5486 4.6543 4.7710 4.8335 4.9004 5.0331 5.3001 5.3148 6.4202 6.4860 6.8647 6.9702 7.7133 7.7894 8.9301 8.9809 9.4087 9.4935 k = 0.3690 0.5155 0.3084 ( 2936 PWs) bands (ev): -56.0101 -56.0101 -30.2880 -30.2852 -22.5516 -22.5416 -22.5247 -22.5232 -2.6968 -2.6073 3.0500 3.1118 3.3129 3.3643 3.7859 3.8822 4.4161 4.4547 4.5536 4.6574 4.7658 4.8317 4.8993 5.0345 5.3020 5.3155 6.4465 6.5098 6.8429 6.9530 7.7367 7.8053 8.9074 8.9501 9.4078 9.5014 k = 0.3631 0.5258 0.3084 ( 2940 PWs) bands (ev): -56.0101 -56.0101 -30.2881 -30.2853 -22.5512 -22.5403 -22.5260 -22.5245 -2.6926 -2.6017 3.0784 3.1464 3.3204 3.3888 3.7340 3.8293 4.4177 4.4502 4.5579 4.6604 4.7614 4.8304 4.8984 5.0360 5.3039 5.3161 6.4712 6.5306 6.8234 6.9376 7.7563 7.8164 8.8899 8.9248 9.4075 9.5121 k = 0.3571 0.5361 0.3084 ( 2944 PWs) bands (ev): -56.0101 -56.0101 -30.2882 -30.2854 -22.5508 -22.5390 -22.5274 -22.5256 -2.6890 -2.5969 3.1008 3.1765 3.3316 3.4190 3.6845 3.7774 4.4193 4.4461 4.5613 4.6630 4.7577 4.8297 4.8978 5.0374 5.3059 5.3166 6.4939 6.5475 6.8066 6.9246 7.7720 7.8226 8.8776 8.9050 9.4076 9.5250 k = 0.3512 0.5464 0.3084 ( 2948 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2855 -22.5506 -22.5377 -22.5290 -22.5264 -2.6860 -2.5931 3.1168 3.1999 3.3478 3.4541 3.6385 3.7268 4.4209 4.4424 4.5639 4.6651 4.7549 4.8294 4.8974 5.0386 5.3078 5.3168 6.5137 6.5597 6.7933 6.9143 7.7844 7.8245 8.8698 8.8910 9.4076 9.5393 k = 0.3452 0.5567 0.3084 ( 2948 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5503 -22.5364 -22.5304 -22.5269 -2.6838 -2.5902 3.1273 3.2152 3.3686 3.4932 3.5978 3.6778 4.4224 4.4395 4.5657 4.6667 4.7529 4.8295 4.8972 5.0396 5.3096 5.3169 6.5298 6.5667 6.7839 6.9071 7.7939 7.8229 8.8652 8.8824 9.4072 9.5531 k = 0.3393 0.5670 0.3084 ( 2944 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5502 -22.5350 -22.5318 -22.5272 -2.6824 -2.5884 3.1330 3.2232 3.3889 3.5340 3.5675 3.6313 4.4236 4.4374 4.5667 4.6676 4.7518 4.8296 4.8971 5.0402 5.3110 5.3168 6.5409 6.5692 6.7786 6.9030 7.8010 7.8193 8.8629 8.8783 9.4066 9.5636 k = 0.3333 0.5774 0.3084 ( 2946 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2856 -22.5502 -22.5342 -22.5327 -22.5273 -2.6819 -2.5878 3.1347 3.2254 3.3982 3.5510 3.5700 3.5977 4.4240 4.4367 4.5670 4.6679 4.7515 4.8297 4.8971 5.0404 5.3116 5.3167 6.5451 6.5693 6.7770 6.9017 7.8044 7.8166 8.8622 8.8774 9.4062 9.5674 k = 0.3333 0.5774 0.3084 ( 2946 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2856 -22.5502 -22.5342 -22.5327 -22.5273 -2.6819 -2.5878 3.1347 3.2254 3.3982 3.5510 3.5700 3.5977 4.4240 4.4367 4.5670 4.6679 4.7515 4.8297 4.8971 5.0404 5.3116 5.3167 6.5451 6.5693 6.7770 6.9017 7.8044 7.8166 8.8622 8.8774 9.4062 9.5674 k = 0.3274 0.5670 0.3084 ( 2934 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5350 -22.5318 -22.5272 -2.6824 -2.5884 3.1332 3.2236 3.3885 3.5353 3.5660 3.6312 4.4236 4.4374 4.5668 4.6677 4.7518 4.8296 4.8971 5.0402 5.3109 5.3169 6.5412 6.5695 6.7783 6.9028 7.8011 7.8197 8.8629 8.8778 9.4069 9.5646 k = 0.3214 0.5567 0.3084 ( 2946 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5503 -22.5362 -22.5305 -22.5270 -2.6840 -2.5904 3.1288 3.2186 3.3654 3.4953 3.5947 3.6768 4.4227 4.4393 4.5660 4.6669 4.7525 4.8290 4.8972 5.0395 5.3086 5.3171 6.5314 6.5689 6.7818 6.9056 7.7948 7.8257 8.8650 8.8783 9.4096 9.5598 k = 0.3155 0.5464 0.3084 ( 2946 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2855 -22.5504 -22.5374 -22.5291 -22.5266 -2.6868 -2.5937 3.1219 3.2110 3.3375 3.4561 3.6323 3.7233 4.4217 4.4419 4.5648 4.6658 4.7535 4.8277 4.8973 5.0386 5.3051 5.3169 6.5187 6.5666 6.7866 6.9096 7.7883 7.8325 8.8687 8.8784 9.4152 9.5575 k = 0.3095 0.5361 0.3084 ( 2942 PWs) bands (ev): -56.0101 -56.0101 -30.2882 -30.2854 -22.5505 -22.5384 -22.5277 -22.5260 -2.6909 -2.5984 3.1128 3.2009 3.3093 3.4190 3.6737 3.7698 4.4208 4.4451 4.5634 4.6644 4.7546 4.8257 4.8975 5.0373 5.3002 5.3160 6.5049 6.5624 6.7922 6.9144 7.7819 7.8393 8.8746 8.8786 9.4238 9.5601 k = 0.3036 0.5258 0.3084 ( 2942 PWs) bands (ev): -56.0101 -56.0101 -30.2881 -30.2853 -22.5507 -22.5394 -22.5262 -22.5253 -2.6963 -2.6046 3.1015 3.1881 3.2830 3.3842 3.7165 3.8159 4.4202 4.4486 4.5618 4.6630 4.7555 4.8227 4.8977 5.0358 5.2939 5.3141 6.4913 6.5571 6.7983 6.9197 7.7754 7.8454 8.8795 8.8840 9.4354 9.5678 k = 0.2976 0.5155 0.3084 ( 2942 PWs) bands (ev): -56.0101 -56.0101 -30.2880 -30.2852 -22.5507 -22.5402 -22.5248 -22.5245 -2.7031 -2.6123 3.0883 3.1723 3.2597 3.3519 3.7599 3.8613 4.4200 4.4524 4.5601 4.6615 4.7562 4.8188 4.8979 5.0341 5.2859 5.3111 6.4789 6.5512 6.8047 6.9252 7.7684 7.8498 8.8829 8.8976 9.4494 9.5800 k = 0.2917 0.5052 0.3084 ( 2932 PWs) bands (ev): -56.0102 -56.0102 -30.2877 -30.2850 -22.5507 -22.5408 -22.5237 -22.5233 -2.7114 -2.6215 3.0730 3.1531 3.2401 3.3223 3.8030 3.9057 4.4201 4.4564 4.5585 4.6601 4.7565 4.8138 4.8982 5.0324 5.2764 5.3070 6.4684 6.5456 6.8113 6.9308 7.7603 7.8517 8.8897 8.9170 9.4650 9.5959 k = 0.2857 0.4949 0.3084 ( 2928 PWs) bands (ev): -56.0102 -56.0102 -30.2875 -30.2848 -22.5507 -22.5414 -22.5227 -22.5218 -2.7212 -2.6323 3.0557 3.1305 3.2244 3.2956 3.8457 3.9491 4.4205 4.4606 4.5570 4.6588 4.7562 4.8076 4.8985 5.0307 5.2652 5.3015 6.4605 6.5410 6.8180 6.9362 7.7505 7.8505 8.9011 8.9429 9.4815 9.6141 k = 0.2798 0.4846 0.3084 ( 2936 PWs) bands (ev): -56.0102 -56.0102 -30.2873 -30.2847 -22.5507 -22.5418 -22.5218 -22.5204 -2.7325 -2.6445 3.0363 3.1048 3.2122 3.2722 3.8875 3.9912 4.4212 4.4647 4.5555 4.6576 4.7552 4.8004 4.8987 5.0290 5.2524 5.2949 6.4558 6.5380 6.8245 6.9414 7.7389 7.8460 8.9172 8.9756 9.4982 9.6339 k = 0.2738 0.4743 0.3084 ( 2942 PWs) bands (ev): -56.0103 -56.0103 -30.2872 -30.2845 -22.5507 -22.5421 -22.5208 -22.5190 -2.7453 -2.6583 3.0146 3.0765 3.2032 3.2523 3.9284 4.0319 4.4222 4.4687 4.5543 4.6566 4.7536 4.7922 4.8989 5.0275 5.2382 5.2871 6.4547 6.5372 6.8307 6.9458 7.7254 7.8381 8.9378 9.0148 9.5148 9.6546 k = 0.2679 0.4639 0.3084 ( 2930 PWs) bands (ev): -56.0103 -56.0103 -30.2868 -30.2842 -22.5504 -22.5421 -22.5197 -22.5174 -2.7597 -2.6737 2.9904 3.0457 3.1972 3.2362 3.9682 4.0712 4.4236 4.4727 4.5535 4.6558 4.7513 4.7832 4.8992 5.0263 5.2228 5.2785 6.4576 6.5394 6.8361 6.9493 7.7103 7.8274 8.9615 9.0592 9.5318 9.6762 k = 0.2619 0.4536 0.3084 ( 2922 PWs) bands (ev): -56.0103 -56.0103 -30.2864 -30.2838 -22.5501 -22.5419 -22.5186 -22.5159 -2.7757 -2.6905 2.9637 3.0125 3.1940 3.2242 4.0067 4.1090 4.4253 4.4765 4.5531 4.6551 4.7483 4.7735 4.8993 5.0252 5.2065 5.2692 6.4646 6.5447 6.8403 6.9513 7.6941 7.8148 8.9865 9.1064 9.5503 9.6996 k = 0.2560 0.4433 0.3084 ( 2922 PWs) bands (ev): -56.0104 -56.0104 -30.2861 -30.2835 -22.5498 -22.5417 -22.5175 -22.5145 -2.7933 -2.7087 2.9341 2.9771 3.1936 3.2162 4.0440 4.1450 4.4271 4.4800 4.5530 4.6544 4.7442 4.7637 4.8992 5.0244 5.1898 5.2595 6.4758 6.5535 6.8429 6.9513 7.6778 7.8010 9.0100 9.1530 9.5728 9.7262 k = 0.2500 0.4330 0.3084 ( 2922 PWs) bands (ev): -56.0104 -56.0104 -30.2858 -30.2832 -22.5494 -22.5413 -22.5163 -22.5130 -2.8123 -2.7284 2.9018 2.9394 3.1958 3.2126 4.0798 4.1792 4.4292 4.4831 4.5533 4.6536 4.7391 4.7543 4.8990 5.0238 5.1729 5.2499 6.4910 6.5659 6.8435 6.9490 7.6620 7.7871 9.0290 9.1938 9.6027 9.7584 k = 0.2440 0.4227 0.3084 ( 2914 PWs) bands (ev): -56.0105 -56.0105 -30.2853 -30.2828 -22.5490 -22.5406 -22.5151 -22.5114 -2.8329 -2.7494 2.8666 2.8997 3.2004 3.2136 4.1141 4.2114 4.4315 4.4860 4.5541 4.6525 4.7324 4.7463 4.8986 5.0234 5.1563 5.2407 6.5100 6.5820 6.8416 6.9439 7.6477 7.7740 9.0407 9.2234 9.6444 9.7988 k = 0.2381 0.4124 0.3084 ( 2904 PWs) bands (ev): -56.0105 -56.0105 -30.2849 -30.2823 -22.5483 -22.5398 -22.5139 -22.5099 -2.8548 -2.7717 2.8286 2.8582 3.2070 3.2195 4.1468 4.2413 4.4341 4.4886 4.5553 4.6507 4.7247 4.7401 4.8979 5.0230 5.1407 5.2323 6.5325 6.6018 6.8370 6.9357 7.6355 7.7624 9.0431 9.2376 9.7009 9.8494 k = 0.2321 0.4021 0.3084 ( 2912 PWs) bands (ev): -56.0106 -56.0106 -30.2845 -30.2820 -22.5478 -22.5389 -22.5128 -22.5085 -2.8781 -2.7953 2.7877 2.8150 3.2156 3.2301 4.1776 4.2686 4.4369 4.4908 4.5567 4.6476 4.7174 4.7350 4.8968 5.0222 5.1266 5.2249 6.5580 6.6250 6.8297 6.9246 7.6259 7.7529 9.0355 9.2356 9.7720 9.9112 k = 0.2262 0.3918 0.3084 ( 2908 PWs) bands (ev): -56.0107 -56.0107 -30.2840 -30.2816 -22.5471 -22.5378 -22.5115 -22.5070 -2.9027 -2.8200 2.7442 2.7703 3.2269 3.2447 4.2065 4.2931 4.4402 4.4929 4.5584 4.6428 4.7120 4.7308 4.8953 5.0208 5.1147 5.2189 6.5856 6.6514 6.8200 6.9107 7.6193 7.7458 9.0182 9.2192 9.8557 9.9839 k = 0.2202 0.3815 0.3084 ( 2908 PWs) bands (ev): -56.0107 -56.0107 -30.2836 -30.2811 -22.5463 -22.5367 -22.5102 -22.5055 -2.9284 -2.8458 2.6982 2.7243 3.2411 3.2628 4.2332 4.3143 4.4439 4.4950 4.5603 4.6361 4.7093 4.7274 4.8933 5.0182 5.1058 5.2145 6.6137 6.6807 6.8086 6.8952 7.6157 7.7412 8.9927 9.1914 9.9492 10.0665 k = 0.2143 0.3712 0.3084 ( 2904 PWs) bands (ev): -56.0108 -56.0108 -30.2831 -30.2806 -22.5454 -22.5354 -22.5089 -22.5039 -2.9552 -2.8727 2.6501 2.6771 3.2584 3.2840 4.2573 4.3317 4.4481 4.4971 4.5620 4.6279 4.7096 4.7250 4.8909 5.0139 5.1005 5.2119 6.6394 6.7124 6.7969 6.8802 7.6149 7.7391 8.9603 9.1549 10.0498 10.1573 k = 0.2083 0.3608 0.3084 ( 2914 PWs) bands (ev): -56.0109 -56.0109 -30.2827 -30.2802 -22.5446 -22.5342 -22.5076 -22.5024 -2.9830 -2.9005 2.6001 2.6286 3.2788 3.3082 4.2787 4.3452 4.4530 4.4994 4.5634 4.6190 4.7124 4.7236 4.8880 5.0080 5.0991 5.2111 6.6574 6.7444 6.7875 6.8706 7.6165 7.7391 8.9230 9.1120 10.1555 10.2547 k = 0.2024 0.3505 0.3084 ( 2918 PWs) bands (ev): -56.0110 -56.0110 -30.2822 -30.2798 -22.5437 -22.5329 -22.5063 -22.5009 -3.0117 -2.9291 2.5486 2.5791 3.3022 3.3352 4.2971 4.3547 4.4585 4.5019 4.5642 4.6105 4.7175 4.7235 4.8846 5.0008 5.1012 5.2122 6.6622 6.7586 6.7969 6.8741 7.6201 7.7409 8.8821 9.0647 10.2641 10.3568 k = 0.1964 0.3402 0.3084 ( 2918 PWs) bands (ev): -56.0111 -56.0111 -30.2817 -30.2792 -22.5427 -22.5314 -22.5048 -22.4993 -3.0411 -2.9585 2.4959 2.5285 3.3285 3.3649 4.3120 4.3602 4.4644 4.5045 4.5639 4.6032 4.7231 4.7261 4.8810 4.9930 5.1063 5.2153 6.6534 6.7429 6.8341 6.8947 7.6253 7.7442 8.8392 9.0146 10.3724 10.4614 k = 0.1905 0.3299 0.3084 ( 2920 PWs) bands (ev): -56.0112 -56.0112 -30.2812 -30.2787 -22.5416 -22.5300 -22.5033 -22.4977 -3.0711 -2.9886 2.4424 2.4771 3.3576 3.3971 4.3236 4.3623 4.4706 4.5073 4.5620 4.5980 4.7256 4.7346 4.8771 4.9851 5.1139 5.2202 6.6355 6.7185 6.8780 6.9283 7.6314 7.7484 8.7956 8.9630 10.4745 10.5543 k = 0.1845 0.3196 0.3084 ( 2916 PWs) bands (ev): -56.0113 -56.0113 -30.2806 -30.2781 -22.5404 -22.5286 -22.5017 -22.4960 -3.1016 -3.0193 2.3884 2.4250 3.3893 3.4317 4.3316 4.3615 4.4766 4.5101 4.5589 4.5952 4.7286 4.7452 4.8731 4.9776 5.1235 5.2268 6.6123 6.6903 6.9252 6.9700 7.6382 7.7531 8.7524 8.9113 10.5494 10.5821 k = 0.1786 0.3093 0.3084 ( 2916 PWs) bands (ev): -56.0114 -56.0114 -30.2800 -30.2776 -22.5393 -22.5272 -22.5000 -22.4943 -3.1325 -3.0504 2.3340 2.3725 3.4234 3.4685 4.3364 4.3581 4.4820 4.5129 4.5551 4.5942 4.7321 4.7570 4.8692 4.9707 5.1347 5.2351 6.5864 6.6601 6.9743 7.0168 7.6452 7.7580 8.7104 8.8602 10.5619 10.6158 k = 0.1726 0.2990 0.3084 ( 2916 PWs) bands (ev): -56.0114 -56.0114 -30.2794 -30.2770 -22.5381 -22.5258 -22.4982 -22.4926 -3.1636 -3.0819 2.2795 2.3196 3.4599 3.5073 4.3383 4.3527 4.4866 4.5153 4.5519 4.5942 4.7361 4.7695 4.8657 4.9648 5.1472 5.2447 6.5589 6.6291 7.0248 7.0673 7.6524 7.7627 8.6705 8.8107 10.5563 10.6221 k = 0.1667 0.2887 0.3084 ( 2916 PWs) bands (ev): -56.0115 -56.0115 -30.2788 -30.2764 -22.5369 -22.5245 -22.4964 -22.4908 -3.1949 -3.1136 2.2252 2.2667 3.4985 3.5479 4.3373 4.3461 4.4900 4.5170 4.5501 4.5948 4.7404 4.7819 4.8632 4.9600 5.1608 5.2556 6.5309 6.5978 7.0759 7.1207 7.6597 7.7670 8.6332 8.7634 10.5446 10.6088 k = 0.1607 0.2784 0.3084 ( 2912 PWs) bands (ev): -56.0116 -56.0116 -30.2782 -30.2758 -22.5356 -22.5232 -22.4944 -22.4890 -3.2262 -3.1455 2.1713 2.2138 3.5390 3.5901 4.3327 4.3398 4.4924 4.5175 4.5503 4.5957 4.7446 4.7933 4.8623 4.9565 5.1752 5.2674 6.5027 6.5667 7.1270 7.1761 7.6672 7.7708 8.5991 8.7188 10.5280 10.5863 k = 0.1548 0.2681 0.3084 ( 2920 PWs) bands (ev): -56.0117 -56.0117 -30.2777 -30.2753 -22.5345 -22.5221 -22.4924 -22.4872 -3.2573 -3.1774 2.1179 2.1613 3.5810 3.6337 4.3243 4.3347 4.4937 4.5168 4.5523 4.5967 4.7487 4.8023 4.8643 4.9541 5.1901 5.2798 6.4748 6.5360 7.1776 7.2332 7.6752 7.7740 8.5682 8.6772 10.5072 10.5593 k = 0.1488 0.2577 0.3084 ( 2920 PWs) bands (ev): -56.0118 -56.0118 -30.2770 -30.2747 -22.5332 -22.5210 -22.4903 -22.4853 -3.2882 -3.2093 2.0653 2.1093 3.6245 3.6784 4.3141 4.3297 4.4944 4.5154 4.5555 4.5977 4.7525 4.8077 4.8703 4.9531 5.2053 5.2925 6.4475 6.5061 7.2271 7.2914 7.6842 7.7768 8.5408 8.6389 10.4824 10.5300 k = 0.1429 0.2474 0.3084 ( 2936 PWs) bands (ev): -56.0120 -56.0120 -30.2766 -30.2742 -22.5321 -22.5201 -22.4883 -22.4836 -3.3188 -3.2410 2.0137 2.0579 3.6688 3.7239 4.3030 4.3244 4.4944 4.5135 4.5594 4.5986 4.7557 4.8094 4.8805 4.9536 5.2205 5.3053 6.4210 6.4769 7.2747 7.3503 7.6950 7.7795 8.5167 8.6038 10.4543 10.5000 k = 0.1369 0.2371 0.3084 ( 2924 PWs) bands (ev): -56.0120 -56.0120 -30.2759 -30.2735 -22.5309 -22.5191 -22.4859 -22.4815 -3.3488 -3.2725 1.9632 2.0074 3.7138 3.7700 4.2915 4.3190 4.4941 4.5115 4.5636 4.5995 4.7586 4.8087 4.8938 4.9557 5.2356 5.3178 6.3954 6.4488 7.3198 7.4091 7.7080 7.7825 8.4957 8.5718 10.4237 10.4702 k = 0.1310 0.2268 0.3084 ( 2924 PWs) bands (ev): -56.0121 -56.0121 -30.2753 -30.2730 -22.5297 -22.5183 -22.4836 -22.4796 -3.3784 -3.3036 1.9139 1.9580 3.7589 3.8163 4.2799 4.3139 4.4934 4.5094 4.5678 4.6004 4.7610 4.8064 4.9091 4.9593 5.2503 5.3298 6.3708 6.4215 7.3617 7.4675 7.7240 7.7865 8.4774 8.5428 10.3917 10.4409 k = 0.1250 0.2165 0.3084 ( 2924 PWs) bands (ev): -56.0122 -56.0122 -30.2746 -30.2724 -22.5286 -22.5176 -22.4813 -22.4776 -3.4072 -3.3342 1.8660 1.9097 3.8035 3.8624 4.2683 4.3094 4.4925 4.5072 4.5719 4.6012 4.7628 4.8033 4.9258 4.9646 5.2644 5.3409 6.3473 6.3954 7.4000 7.5248 7.7429 7.7926 8.4615 8.5163 10.3595 10.4127 k = 0.1190 0.2062 0.3084 ( 2928 PWs) bands (ev): -56.0123 -56.0123 -30.2741 -30.2719 -22.5276 -22.5169 -22.4790 -22.4757 -3.4353 -3.3642 1.8197 1.8627 3.8469 3.9079 4.2571 4.3061 4.4914 4.5049 4.5758 4.6020 4.7641 4.7999 4.9436 4.9716 5.2777 5.3511 6.3248 6.3702 7.4345 7.5799 7.7635 7.8030 8.4475 8.4921 10.3282 10.3858 k = 0.1131 0.1959 0.3084 ( 2926 PWs) bands (ev): -56.0124 -56.0124 -30.2735 -30.2713 -22.5265 -22.5163 -22.4766 -22.4737 -3.4625 -3.3935 1.7751 1.8172 3.8884 3.9522 4.2466 4.3043 4.4902 4.5026 4.5796 4.6028 4.7651 4.7965 4.9625 4.9803 5.2901 5.3600 6.3034 6.3459 7.4657 7.6316 7.7837 7.8208 8.4348 8.4697 10.2991 10.3610 k = 0.1071 0.1856 0.3084 ( 2922 PWs) bands (ev): -56.0125 -56.0125 -30.2728 -30.2708 -22.5255 -22.5158 -22.4742 -22.4716 -3.4887 -3.4221 1.7323 1.7733 3.9270 3.9945 4.2374 4.3048 4.4889 4.5002 4.5832 4.6037 4.7658 4.7931 4.9824 4.9909 5.3015 5.3677 6.2830 6.3226 7.4943 7.6779 7.8036 7.8467 8.4230 8.4487 10.2729 10.3389 k = 0.1012 0.1753 0.3084 ( 2930 PWs) bands (ev): -56.0126 -56.0126 -30.2724 -30.2703 -22.5246 -22.5154 -22.4720 -22.4697 -3.5139 -3.4499 1.6913 1.7310 3.9615 4.0338 4.2303 4.3081 4.4876 4.4977 4.5867 4.6046 4.7661 4.7898 5.0032 5.0036 5.3117 5.3740 6.2635 6.3001 7.5212 7.7163 7.8277 7.8775 8.4114 8.4288 10.2507 10.3201 k = 0.0952 0.1650 0.3084 ( 2916 PWs) bands (ev): -56.0127 -56.0127 -30.2717 -30.2697 -22.5236 -22.5149 -22.4696 -22.4677 -3.5380 -3.4767 1.6523 1.6906 3.9912 4.0683 4.2270 4.3147 4.4863 4.4952 4.5901 4.6057 4.7664 4.7867 5.0180 5.0258 5.3208 5.3791 6.2449 6.2785 7.5473 7.7456 7.8584 7.9106 8.3995 8.4099 10.2332 10.3054 k = 0.0893 0.1546 0.3084 ( 2912 PWs) bands (ev): -56.0127 -56.0127 -30.2711 -30.2692 -22.5227 -22.5146 -22.4674 -22.4658 -3.5608 -3.5024 1.6154 1.6520 4.0153 4.0951 4.2300 4.3248 4.4849 4.4926 4.5933 4.6069 4.7665 4.7839 5.0347 5.0493 5.3287 5.3828 6.2271 6.2575 7.5732 7.7679 7.8940 7.9440 8.3855 8.3930 10.2211 10.2955 k = 0.0833 0.1443 0.3084 ( 2904 PWs) bands (ev): -56.0128 -56.0128 -30.2705 -30.2687 -22.5219 -22.5143 -22.4652 -22.4639 -3.5824 -3.5270 1.5806 1.6155 4.0337 4.1115 4.2417 4.3380 4.4836 4.4901 4.5965 4.6084 4.7665 4.7813 5.0535 5.0742 5.3355 5.3854 6.2100 6.2373 7.5995 7.7863 7.9309 7.9768 8.3682 8.3792 10.2152 10.2909 k = 0.0774 0.1340 0.3084 ( 2908 PWs) bands (ev): -56.0129 -56.0129 -30.2700 -30.2684 -22.5212 -22.5141 -22.4632 -22.4621 -3.6026 -3.5505 1.5480 1.5810 4.0467 4.1179 4.2615 4.3535 4.4823 4.4875 4.5997 4.6100 4.7665 4.7789 5.0746 5.1002 5.3413 5.3869 6.1936 6.2177 7.6262 7.8028 7.9666 8.0084 8.3496 8.3662 10.2158 10.2923 k = 0.0714 0.1237 0.3084 ( 2908 PWs) bands (ev): -56.0130 -56.0130 -30.2696 -30.2680 -22.5205 -22.5139 -22.4612 -22.4604 -3.6214 -3.5727 1.5178 1.5487 4.0554 4.1176 4.2859 4.3703 4.4810 4.4851 4.6029 4.6119 4.7665 4.7769 5.0977 5.1273 5.3461 5.3875 6.1778 6.1987 7.6534 7.8185 7.9994 8.0383 8.3306 8.3530 10.2232 10.3000 k = 0.0655 0.1134 0.3084 ( 2902 PWs) bands (ev): -56.0130 -56.0130 -30.2691 -30.2676 -22.5197 -22.5138 -22.4594 -22.4587 -3.6388 -3.5935 1.4898 1.5186 4.0606 4.1137 4.3115 4.3869 4.4798 4.4830 4.6062 4.6140 4.7666 4.7751 5.1228 5.1554 5.3501 5.3873 6.1627 6.1804 7.6807 7.8334 8.0286 8.0663 8.3117 8.3396 10.2376 10.3141 k = 0.0595 0.1031 0.3084 ( 2906 PWs) bands (ev): -56.0131 -56.0131 -30.2687 -30.2673 -22.5191 -22.5137 -22.4577 -22.4572 -3.6546 -3.6130 1.4643 1.4908 4.0633 4.1081 4.3364 4.4024 4.4781 4.4816 4.6096 4.6162 4.7667 4.7735 5.1496 5.1839 5.3533 5.3864 6.1481 6.1627 7.7079 7.8472 8.0541 8.0921 8.2933 8.3261 10.2589 10.3349 k = 0.0536 0.0928 0.3084 ( 2902 PWs) bands (ev): -56.0131 -56.0131 -30.2682 -30.2670 -22.5185 -22.5136 -22.4561 -22.4558 -3.6688 -3.6310 1.4412 1.4653 4.0643 4.1019 4.3595 4.4159 4.4761 4.4810 4.6131 4.6186 4.7668 4.7723 5.1777 5.2126 5.3559 5.3851 6.1341 6.1458 7.7345 7.8595 8.0762 8.1153 8.2756 8.3131 10.2868 10.3622 k = 0.0476 0.0825 0.3084 ( 2902 PWs) bands (ev): -56.0132 -56.0132 -30.2679 -30.2668 -22.5180 -22.5136 -22.4547 -22.4545 -3.6814 -3.6475 1.4206 1.4422 4.0642 4.0956 4.3803 4.4270 4.4741 4.4810 4.6167 4.6210 4.7670 4.7713 5.2064 5.2408 5.3581 5.3834 6.1207 6.1298 7.7597 7.8698 8.0956 8.1356 8.2592 8.3006 10.3209 10.3957 k = 0.0417 0.0722 0.3084 ( 2896 PWs) bands (ev): -56.0132 -56.0132 -30.2675 -30.2665 -22.5174 -22.5136 -22.4534 -22.4532 -3.6923 -3.6625 1.4025 1.4216 4.0635 4.0895 4.3987 4.4356 4.4722 4.4816 4.6202 4.6235 4.7673 4.7705 5.2352 5.2677 5.3600 5.3816 6.1081 6.1147 7.7831 7.8777 8.1131 8.1528 8.2447 8.2889 10.3606 10.4350 k = 0.0357 0.0619 0.3084 ( 2892 PWs) bands (ev): -56.0133 -56.0133 -30.2671 -30.2663 -22.5169 -22.5137 -22.4523 -22.4522 -3.7016 -3.6758 1.3869 1.4034 4.0625 4.0838 4.4145 4.4418 4.4705 4.4824 4.6236 4.6259 4.7675 4.7699 5.2631 5.2927 5.3617 5.3796 6.0963 6.1009 7.8040 7.8828 8.1292 8.1668 8.2324 8.2781 10.4054 10.4795 k = 0.0298 0.0515 0.3084 ( 2890 PWs) bands (ev): -56.0133 -56.0133 -30.2668 -30.2661 -22.5165 -22.5138 -22.4513 -22.4512 -3.7091 -3.6875 1.3739 1.3878 4.0616 4.0786 4.4278 4.4461 4.4692 4.4831 4.6267 4.6281 4.7678 4.7695 5.2894 5.3148 5.3635 5.3777 6.0856 6.0885 7.8220 7.8854 8.1445 8.1777 8.2229 8.2678 10.4544 10.5283 k = 0.0238 0.0412 0.3084 ( 2898 PWs) bands (ev): -56.0133 -56.0133 -30.2667 -30.2661 -22.5161 -22.5139 -22.4506 -22.4506 -3.7149 -3.6976 1.3635 1.3747 4.0608 4.0740 4.4384 4.4489 4.4685 4.4835 4.6293 4.6301 4.7679 4.7692 5.3131 5.3330 5.3656 5.3761 6.0762 6.0778 7.8370 7.8856 8.1592 8.1856 8.2162 8.2580 10.5068 10.5800 k = 0.0179 0.0309 0.3084 ( 2902 PWs) bands (ev): -56.0134 -56.0134 -30.2665 -30.2661 -22.5157 -22.5141 -22.4500 -22.4500 -3.7189 -3.7059 1.3558 1.3641 4.0604 4.0700 4.4461 4.4508 4.4690 4.4832 4.6314 4.6317 4.7681 4.7690 5.3332 5.3461 5.3681 5.3753 6.0684 6.0690 7.8491 7.8840 8.1732 8.1912 8.2120 8.2481 10.5613 10.6321 k = 0.0119 0.0206 0.3084 ( 2902 PWs) bands (ev): -56.0134 -56.0134 -30.2664 -30.2661 -22.5154 -22.5143 -22.4496 -22.4496 -3.7212 -3.7125 1.3506 1.3562 4.0604 4.0668 4.4507 4.4521 4.4709 4.4821 4.6329 4.6330 4.7683 4.7688 5.3483 5.3538 5.3704 5.3760 6.0624 6.0626 7.8586 7.8811 8.1861 8.1950 8.2100 8.2381 10.6160 10.6795 k = 0.0060 0.0103 0.3084 ( 2902 PWs) bands (ev): -56.0134 -56.0134 -30.2662 -30.2661 -22.5151 -22.5145 -22.4493 -22.4493 -3.7217 -3.7173 1.3481 1.3509 4.0611 4.0642 4.4527 4.4529 4.4740 4.4801 4.6338 4.6338 4.7685 4.7687 5.3569 5.3577 5.3730 5.3772 6.0587 6.0587 7.8661 7.8771 8.1960 8.1978 8.2108 8.2278 10.6667 10.7092 k = 0.0000 0.0000 0.3084 ( 2894 PWs) bands (ev): -56.0134 -56.0134 -30.2661 -30.2661 -22.5147 -22.5147 -22.4492 -22.4492 -3.7204 -3.7204 1.3482 1.3482 4.0623 4.0623 4.4532 4.4532 4.4774 4.4774 4.6341 4.6341 4.7686 4.7686 5.3590 5.3590 5.3761 5.3761 6.0574 6.0574 7.8722 7.8722 8.1991 8.1991 8.2176 8.2176 10.7036 10.7036 k = 0.5000 0.2887 0.3084 ( 2920 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5592 -22.5006 -22.5006 -2.7623 -2.7623 2.4935 2.4935 3.2622 3.2622 4.3818 4.3818 4.5481 4.5481 4.6429 4.6429 4.9135 4.9135 5.1601 5.1601 5.2913 5.2913 6.0425 6.0425 7.0786 7.0786 7.3210 7.3210 9.5902 9.5902 9.9605 9.9605 k = 0.5000 0.2887 0.2965 ( 2916 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5591 -22.5591 -22.5005 -22.5005 -2.7626 -2.7623 2.4938 2.4946 3.2618 3.2645 4.3813 4.3821 4.5462 4.5486 4.6413 4.6431 4.9124 4.9147 5.1598 5.1619 5.2897 5.2922 6.0412 6.0423 7.0741 7.0817 7.3193 7.3232 9.5889 9.5909 9.9603 9.9606 k = 0.5000 0.2887 0.2846 ( 2922 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5592 -22.5005 -22.5005 -2.7630 -2.7625 2.4954 2.4969 3.2633 3.2687 4.3805 4.3821 4.5428 4.5474 4.6381 4.6417 4.9115 4.9160 5.1610 5.1648 5.2872 5.2922 6.0384 6.0407 7.0681 7.0839 7.3184 7.3256 9.5870 9.5912 9.9601 9.9606 k = 0.5000 0.2887 0.2728 ( 2914 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5591 -22.5591 -22.5005 -22.5005 -2.7636 -2.7629 2.4983 2.5006 3.2667 3.2748 4.3795 4.3818 4.5380 4.5450 4.6335 4.6391 4.9108 4.9173 5.1635 5.1688 5.2840 5.2916 6.0336 6.0375 7.0606 7.0857 7.3185 7.3279 9.5846 9.5909 9.9600 9.9604 k = 0.5000 0.2887 0.2609 ( 2918 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5592 -22.5005 -22.5005 -2.7645 -2.7635 2.5024 2.5055 3.2721 3.2827 4.3783 4.3813 4.5318 4.5411 4.6275 4.6351 4.9104 4.9186 5.1674 5.1735 5.2801 5.2904 6.0265 6.0324 7.0520 7.0877 7.3200 7.3300 9.5817 9.5901 9.9599 9.9600 k = 0.5000 0.2887 0.2491 ( 2914 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5591 -22.5591 -22.5005 -22.5005 -2.7655 -2.7643 2.5077 2.5115 3.2795 3.2927 4.3769 4.3804 4.5245 4.5360 4.6203 4.6299 4.9101 4.9196 5.1722 5.1784 5.2758 5.2890 6.0167 6.0250 7.0430 7.0905 7.3229 7.3320 9.5783 9.5889 9.9595 9.9600 k = 0.5000 0.2887 0.2372 ( 2914 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5591 -22.5591 -22.5005 -22.5005 -2.7667 -2.7653 2.5139 2.5184 3.2890 3.3047 4.3753 4.3793 4.5161 4.5298 4.6121 4.6239 4.9101 4.9206 5.1775 5.1829 5.2713 5.2879 6.0039 6.0147 7.0343 7.0945 7.3272 7.3338 9.5743 9.5872 9.9587 9.9603 k = 0.5000 0.2887 0.2253 ( 2918 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5591 -22.5005 -22.5005 -2.7680 -2.7664 2.5211 2.5262 3.3006 3.3187 4.3735 4.3778 4.5070 4.5226 4.6031 4.6171 4.9102 4.9212 5.1822 5.1861 5.2672 5.2874 5.9877 6.0013 7.0268 7.1003 7.3330 7.3358 9.5699 9.5851 9.9576 9.9609 k = 0.5000 0.2887 0.2135 ( 2918 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5591 -22.5005 -22.5005 -2.7694 -2.7677 2.5289 2.5347 3.3145 3.3348 4.3716 4.3760 4.4971 4.5147 4.5936 4.6097 4.9104 4.9217 5.1852 5.1870 5.2647 5.2885 5.9681 5.9843 7.0212 7.1079 7.3381 7.3401 9.5650 9.5826 9.9563 9.9616 k = 0.5000 0.2887 0.2016 ( 2916 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5591 -22.5591 -22.5005 -22.5005 -2.7709 -2.7691 2.5373 2.5436 3.3306 3.3530 4.3695 4.3738 4.4868 4.5060 4.5838 4.6019 4.9108 4.9220 5.1847 5.1847 5.2650 5.2917 5.9453 5.9637 7.0182 7.1173 7.3411 7.3485 9.5597 9.5797 9.9546 9.9627 k = 0.5000 0.2887 0.1898 ( 2918 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5591 -22.5005 -22.5005 -2.7726 -2.7706 2.5461 2.5529 3.3490 3.3734 4.3673 4.3713 4.4763 4.4967 4.5740 4.5938 4.9112 4.9221 5.1787 5.1793 5.2691 5.2971 5.9196 5.9396 7.0182 7.1283 7.3451 7.3581 9.5539 9.5763 9.9527 9.9640 k = 0.5000 0.2887 0.1779 ( 2918 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5592 -22.5005 -22.5005 -2.7743 -2.7722 2.5551 2.5622 3.3698 3.3958 4.3649 4.3685 4.4656 4.4870 4.5645 4.5857 4.9116 4.9220 5.1687 5.1690 5.2765 5.3046 5.8916 5.9126 7.0212 7.1404 7.3506 7.3689 9.5478 9.5726 9.9504 9.9656 k = 0.5000 0.2887 0.1660 ( 2914 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5591 -22.5005 -22.5005 -2.7760 -2.7739 2.5641 2.5716 3.3928 3.4203 4.3625 4.3653 4.4552 4.4769 4.5555 4.5777 4.9120 4.9218 5.1543 5.1550 5.2863 5.3137 5.8620 5.8832 7.0271 7.1527 7.3580 7.3808 9.5413 9.5684 9.9479 9.9673 k = 0.5000 0.2887 0.1542 ( 2912 PWs) bands (ev): -56.0104 -56.0104 -30.2844 -30.2844 -22.5591 -22.5591 -22.5004 -22.5004 -2.7777 -2.7756 2.5731 2.5807 3.4180 3.4468 4.3599 4.3618 4.4450 4.4667 4.5471 4.5699 4.9125 4.9214 5.1357 5.1375 5.2977 5.3238 5.8317 5.8524 7.0355 7.1647 7.3676 7.3938 9.5346 9.5637 9.9451 9.9692 k = 0.5000 0.2887 0.1423 ( 2912 PWs) bands (ev): -56.0104 -56.0104 -30.2844 -30.2844 -22.5591 -22.5591 -22.5004 -22.5004 -2.7794 -2.7773 2.5818 2.5894 3.4453 3.4751 4.3571 4.3580 4.4355 4.4564 4.5395 4.5623 4.9129 4.9208 5.1135 5.1164 5.3098 5.3344 5.8016 5.8212 7.0459 7.1755 7.3797 7.4076 9.5278 9.5585 9.9421 9.9710 k = 0.5000 0.2887 0.1305 ( 2924 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7810 -2.7790 2.5901 2.5976 3.4745 3.5048 4.3539 4.3542 4.4265 4.4462 4.5328 4.5551 4.9132 4.9199 5.0880 5.0918 5.3221 5.3451 5.7724 5.7905 7.0578 7.1845 7.3942 7.4223 9.5209 9.5528 9.9392 9.9728 k = 0.5000 0.2887 0.1186 ( 2922 PWs) bands (ev): -56.0104 -56.0104 -30.2845 -30.2845 -22.5592 -22.5592 -22.5005 -22.5005 -2.7826 -2.7807 2.5980 2.6053 3.5052 3.5358 4.3497 4.3511 4.4186 4.4363 4.5271 4.5483 4.9135 4.9188 5.0598 5.0641 5.3344 5.3557 5.7451 5.7612 7.0706 7.1915 7.4108 7.4376 9.5141 9.5466 9.9364 9.9743 k = 0.5000 0.2887 0.1067 ( 2926 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7841 -2.7823 2.6054 2.6123 3.5371 3.5676 4.3453 4.3479 4.4117 4.4270 4.5223 4.5420 4.9136 4.9171 5.0293 5.0338 5.3464 5.3658 5.7200 5.7341 7.0839 7.1965 7.4290 7.4532 9.5075 9.5400 9.9340 9.9754 k = 0.5000 0.2887 0.0949 ( 2930 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5593 -22.5593 -22.5005 -22.5005 -2.7855 -2.7838 2.6121 2.6185 3.5696 3.5995 4.3410 4.3446 4.4059 4.4184 4.5185 4.5363 4.9134 4.9143 4.9980 5.0014 5.3577 5.3752 5.6976 5.7096 7.0971 7.1997 7.4478 7.4688 9.5014 9.5329 9.9323 9.9758 k = 0.5000 0.2887 0.0830 ( 2926 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7868 -2.7852 2.6182 2.6240 3.6022 3.6310 4.3369 4.3412 4.4012 4.4107 4.5156 4.5313 4.9088 4.9124 4.9683 4.9687 5.3683 5.3839 5.6782 5.6882 7.1100 7.2012 7.4666 7.4840 9.4958 9.5257 9.9313 9.9754 k = 0.5000 0.2887 0.0712 ( 2928 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7879 -2.7865 2.6235 2.6287 3.6341 3.6611 4.3331 4.3379 4.3975 4.4039 4.5135 4.5269 4.8965 4.9073 4.9396 4.9457 5.3779 5.3914 5.6618 5.6698 7.1223 7.2012 7.4846 7.4985 9.4909 9.5183 9.9313 9.9741 k = 0.5000 0.2887 0.0593 ( 2928 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7888 -2.7877 2.6282 2.6326 3.6644 3.6889 4.3297 4.3347 4.3948 4.3983 4.5123 4.5232 4.8746 4.8886 4.9253 4.9339 5.3865 5.3979 5.6482 5.6545 7.1339 7.2000 7.5010 7.5116 9.4870 9.5111 9.9324 9.9719 k = 0.5000 0.2887 0.0474 ( 2938 PWs) bands (ev): -56.0105 -56.0105 -30.2847 -30.2847 -22.5593 -22.5593 -22.5006 -22.5006 -2.7896 -2.7887 2.6321 2.6357 3.6921 3.7133 4.3270 4.3318 4.3926 4.3938 4.5117 4.5203 4.8490 4.8611 4.9220 4.9287 5.3938 5.4031 5.6375 5.6423 7.1447 7.1976 7.5153 7.5230 9.4841 9.5043 9.9345 9.9688 k = 0.5000 0.2887 0.0356 ( 2926 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7902 -2.7895 2.6352 2.6380 3.7161 3.7331 4.3251 4.3292 4.3908 4.3911 4.5118 4.5180 4.8257 4.8352 4.9215 4.9261 5.4000 5.4070 5.6294 5.6328 7.1545 7.1942 7.5270 7.5323 9.4824 9.4981 9.9375 9.9650 k = 0.5000 0.2887 0.0237 ( 2926 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7906 -2.7901 2.6376 2.6395 3.7353 3.7472 4.3240 4.3270 4.3888 4.3898 4.5123 4.5163 4.8076 4.8143 4.9215 4.9245 5.4047 5.4094 5.6239 5.6261 7.1634 7.1899 7.5358 7.5391 9.4819 9.4926 9.9414 9.9605 k = 0.5000 0.2887 0.0119 ( 2932 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5593 -22.5593 -22.5005 -22.5005 -2.7908 -2.7905 2.6393 2.6402 3.7486 3.7547 4.3236 4.3253 4.3880 4.3887 4.5130 4.5150 4.7967 4.8001 4.9219 4.9234 5.4080 5.4104 5.6208 5.6219 7.1714 7.1847 7.5414 7.5430 9.4828 9.4882 9.9459 9.9557 k = 0.5000 0.2887-0.0000 ( 2926 PWs) bands (ev): -56.0104 -56.0104 -30.2846 -30.2846 -22.5592 -22.5592 -22.5005 -22.5005 -2.7907 -2.7907 2.6401 2.6401 3.7552 3.7552 4.3241 4.3241 4.3881 4.3881 4.5140 4.5140 4.7941 4.7941 4.9225 4.9225 5.4099 5.4099 5.6202 5.6202 7.1785 7.1785 7.5438 7.5438 9.4849 9.4849 9.9507 9.9507 k = 0.3333 0.5774-0.0000 ( 2946 PWs) bands (ev): -56.0101 -56.0101 -30.2885 -30.2856 -22.5503 -22.5343 -22.5327 -22.5273 -2.7070 -2.6081 3.3682 3.4971 3.5957 3.6179 3.9165 3.9591 4.4281 4.4375 4.5349 4.5482 4.6686 4.8037 4.8232 4.8455 4.9198 4.9264 5.7417 5.7969 6.6222 6.6453 8.2213 8.2286 8.6816 8.8905 9.7021 9.7337 k = 0.3333 0.5774 0.0119 ( 2946 PWs) bands (ev): -56.0101 -56.0101 -30.2885 -30.2856 -22.5503 -22.5343 -22.5327 -22.5273 -2.7069 -2.6080 3.3683 3.4973 3.5953 3.6178 3.9112 3.9539 4.4283 4.4379 4.5344 4.5482 4.6689 4.8087 4.8234 4.8476 4.9226 4.9274 5.7439 5.7992 6.6219 6.6451 8.2205 8.2279 8.6836 8.8924 9.6963 9.7278 k = 0.3333 0.5774 0.0237 ( 2940 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5502 -22.5342 -22.5326 -22.5272 -2.7066 -2.6078 3.3687 3.4979 3.5941 3.6175 3.8957 3.9387 4.4289 4.4394 4.5333 4.5483 4.6698 4.8225 4.8241 4.8526 4.9310 4.9316 5.7505 5.8061 6.6209 6.6445 8.2183 8.2257 8.6897 8.8980 9.6794 9.7106 k = 0.3333 0.5774 0.0356 ( 2922 PWs) bands (ev): -56.0101 -56.0101 -30.2882 -30.2854 -22.5501 -22.5341 -22.5325 -22.5271 -2.7062 -2.6074 3.3692 3.4989 3.5920 3.6171 3.8714 3.9149 4.4298 4.4424 4.5313 4.5484 4.6714 4.8254 4.8418 4.8580 4.9387 4.9481 5.7617 5.8179 6.6193 6.6435 8.2146 8.2221 8.6998 8.9072 9.6521 9.6828 k = 0.3333 0.5774 0.0474 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.7056 -2.6069 3.3700 3.5003 3.5889 3.6164 3.8400 3.8838 4.4310 4.4473 4.5287 4.5485 4.6733 4.8272 4.8611 4.8615 4.9529 4.9720 5.7777 5.8348 6.6171 6.6422 8.2092 8.2169 8.7138 8.9200 9.6157 9.6457 k = 0.3333 0.5774 0.0593 ( 2934 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2855 -22.5501 -22.5341 -22.5326 -22.5272 -2.7048 -2.6063 3.3709 3.5021 3.5848 3.6156 3.8034 3.8473 4.4324 4.4543 4.5255 4.5487 4.6756 4.8298 4.8630 4.8759 4.9761 5.0016 5.7989 5.8570 6.6143 6.6405 8.2022 8.2101 8.7316 8.9363 9.5718 9.6010 k = 0.3333 0.5774 0.0712 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.7039 -2.6056 3.3720 3.5042 3.5792 3.6147 3.7638 3.8071 4.4339 4.4637 4.5218 4.5491 4.6780 4.8334 4.8630 4.8851 5.0068 5.0342 5.8257 5.8849 6.6111 6.6386 8.1934 8.2016 8.7530 8.9558 9.5222 9.5504 k = 0.3333 0.5774 0.0830 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.7028 -2.6047 3.3733 3.5065 3.5716 3.6136 3.7233 3.7645 4.4355 4.4752 4.5176 4.5495 4.6803 4.8382 4.8620 4.8905 5.0413 5.0678 5.8583 5.9188 6.6074 6.6365 8.1827 8.1912 8.7779 8.9785 9.4685 9.4957 k = 0.3333 0.5774 0.0949 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.7016 -2.6038 3.3747 3.5090 3.5606 3.6125 3.6845 3.7208 4.4370 4.4887 4.5129 4.5500 4.6824 4.8443 4.8603 4.8938 5.0764 5.1006 5.8971 5.9586 6.6034 6.6343 8.1700 8.1788 8.8060 9.0039 9.4124 9.4386 k = 0.3333 0.5774 0.1067 ( 2925 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.7003 -2.6027 3.3763 3.5114 3.5439 3.6113 3.6508 3.6769 4.4385 4.5039 4.5077 4.5507 4.6841 4.8518 4.8582 4.8959 5.1100 5.1315 5.9418 6.0043 6.5990 6.6321 8.1550 8.1643 8.8372 9.0319 9.3554 9.3809 k = 0.3333 0.5774 0.1186 ( 2931 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.6990 -2.6016 3.3779 3.5133 3.5190 3.6100 3.6253 3.6341 4.4397 4.5021 4.5205 4.5515 4.6852 4.8558 4.8609 4.8974 5.1410 5.1596 5.9922 6.0555 6.5945 6.6299 8.1379 8.1476 8.8711 9.0616 9.2990 9.3243 k = 0.3333 0.5774 0.1305 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.6975 -2.6004 3.3797 3.4867 3.5135 3.5942 3.6082 3.6088 4.4407 4.4962 4.5383 4.5525 4.6858 4.8532 4.8716 4.8984 5.1689 5.1848 6.0477 6.1115 6.5898 6.6279 8.1184 8.1287 8.9074 9.0918 9.2442 9.2710 k = 0.3333 0.5774 0.1423 ( 2922 PWs) bands (ev): -56.0101 -56.0101 -30.2882 -30.2854 -22.5501 -22.5341 -22.5325 -22.5271 -2.6960 -2.5992 3.3815 3.4502 3.5077 3.5619 3.5968 3.6075 4.4414 4.4900 4.5535 4.5570 4.6857 4.8506 4.8836 4.8991 5.1935 5.2069 6.1075 6.1714 6.5851 6.6262 8.0968 8.1075 8.9459 9.1179 9.1921 9.2264 k = 0.3333 0.5774 0.1542 ( 2922 PWs) bands (ev): -56.0101 -56.0101 -30.2882 -30.2854 -22.5501 -22.5341 -22.5325 -22.5271 -2.6945 -2.5980 3.3833 3.4125 3.4868 3.5464 3.5885 3.6063 4.4419 4.4835 4.5547 4.5764 4.6852 4.8480 4.8969 4.8996 5.2148 5.2260 6.1707 6.2342 6.5805 6.6252 8.0730 8.0843 8.9861 9.1218 9.1434 9.2091 k = 0.3333 0.5774 0.1660 ( 2922 PWs) bands (ev): -56.0101 -56.0101 -30.2882 -30.2854 -22.5501 -22.5341 -22.5325 -22.5271 -2.6930 -2.5968 3.3752 3.3851 3.4552 3.5438 3.5819 3.6051 4.4421 4.4769 4.5559 4.5960 4.6841 4.8455 4.9000 4.9112 5.2331 5.2423 6.2361 6.2983 6.5759 6.6253 8.0473 8.0591 9.0277 9.0931 9.0988 9.2295 k = 0.3333 0.5774 0.1779 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.6915 -2.5956 3.3394 3.3869 3.4218 3.5453 3.5765 3.6039 4.4420 4.4702 4.5572 4.6157 4.6827 4.8431 4.9001 4.9261 5.2489 5.2561 6.3026 6.3620 6.5714 6.6271 8.0202 8.0324 9.0561 9.0586 9.0701 9.2635 k = 0.3333 0.5774 0.1898 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.6901 -2.5944 3.3056 3.3886 3.3897 3.5480 3.5718 3.6028 4.4417 4.4636 4.5585 4.6352 4.6810 4.8408 4.9002 4.9414 5.2623 5.2677 6.3690 6.4228 6.5672 6.6322 7.9921 8.0046 9.0204 9.0229 9.1130 9.3011 k = 0.3333 0.5774 0.2016 ( 2928 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5341 -22.5326 -22.5272 -2.6887 -2.5933 3.2744 3.3597 3.3903 3.5513 3.5678 3.6019 4.4413 4.4571 4.5599 4.6541 4.6792 4.8388 4.9001 4.9567 5.2738 5.2775 6.4341 6.4765 6.5632 6.6435 7.9637 7.9764 8.9882 8.9917 9.1557 9.3398 k = 0.3333 0.5774 0.2135 ( 2934 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2854 -22.5501 -22.5342 -22.5326 -22.5272 -2.6874 -2.5922 3.2459 3.3323 3.3918 3.5546 3.5642 3.6010 4.4406 4.4509 4.5611 4.6721 4.6773 4.8369 4.8999 4.9717 5.2836 5.2857 6.4968 6.5175 6.5596 6.6654 7.9356 7.9485 8.9599 8.9650 9.1976 9.3783 k = 0.3333 0.5774 0.2253 ( 2952 PWs) bands (ev): -56.0101 -56.0101 -30.2885 -30.2856 -22.5502 -22.5342 -22.5328 -22.5274 -2.6862 -2.5913 3.2203 3.3077 3.3932 3.5578 3.5610 3.6002 4.4399 4.4451 4.5623 4.6753 4.6889 4.8351 4.8995 4.9859 5.2917 5.2924 6.5428 6.5558 6.5563 6.6999 7.9086 7.9215 8.9356 8.9424 9.2381 9.4156 k = 0.3333 0.5774 0.2372 ( 2943 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5502 -22.5342 -22.5327 -22.5273 -2.6851 -2.5904 3.1979 3.2862 3.3945 3.5584 3.5608 3.5995 4.4392 4.4399 4.5634 4.6736 4.7043 4.8337 4.8992 4.9991 5.2979 5.2986 6.5534 6.5560 6.6100 6.7419 7.8834 7.8963 8.9152 8.9238 9.2764 9.4509 k = 0.3333 0.5774 0.2491 ( 2943 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5502 -22.5342 -22.5327 -22.5273 -2.6841 -2.5896 3.1788 3.2678 3.3956 3.5561 3.5634 3.5990 4.4353 4.4386 4.5645 4.6720 4.7180 4.8325 4.8987 5.0110 5.3023 5.3043 6.5509 6.5626 6.6583 6.7848 7.8608 7.8735 8.8984 8.9088 9.3116 9.4833 k = 0.3333 0.5774 0.2609 ( 2943 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5502 -22.5342 -22.5327 -22.5273 -2.6833 -2.5890 3.1630 3.2526 3.3965 3.5543 3.5657 3.5985 4.4313 4.4379 4.5653 4.6706 4.7296 4.8315 4.8983 5.0212 5.3058 5.3088 6.5488 6.5660 6.6995 6.8240 7.8413 7.8539 8.8850 8.8970 9.3429 9.5117 k = 0.3333 0.5774 0.2728 ( 2943 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5502 -22.5342 -22.5327 -22.5273 -2.6827 -2.5885 3.1507 3.2408 3.3973 3.5529 3.5676 3.5982 4.4282 4.4374 4.5661 4.6694 4.7390 4.8307 4.8978 5.0294 5.3084 5.3123 6.5472 6.5678 6.7327 6.8568 7.8255 7.8379 8.8749 8.8882 9.3691 9.5352 k = 0.3333 0.5774 0.2846 ( 2937 PWs) bands (ev): -56.0101 -56.0101 -30.2883 -30.2855 -22.5501 -22.5342 -22.5327 -22.5273 -2.6823 -2.5881 3.1418 3.2323 3.3978 3.5518 3.5689 3.5979 4.4259 4.4370 4.5666 4.6686 4.7459 4.8302 4.8974 5.0354 5.3103 5.3148 6.5461 6.5688 6.7571 6.8814 7.8139 7.8262 8.8678 8.8822 9.3891 9.5528 k = 0.3333 0.5774 0.2965 ( 2943 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2855 -22.5502 -22.5342 -22.5327 -22.5273 -2.6820 -2.5879 3.1365 3.2271 3.3981 3.5512 3.5698 3.5978 4.4245 4.4368 4.5669 4.6681 4.7501 4.8298 4.8972 5.0391 5.3113 5.3162 6.5454 6.5692 6.7720 6.8965 7.8068 7.8190 8.8636 8.8786 9.4019 9.5637 k = 0.3333 0.5774 0.3084 ( 2946 PWs) bands (ev): -56.0101 -56.0101 -30.2884 -30.2856 -22.5502 -22.5342 -22.5327 -22.5273 -2.6819 -2.5878 3.1347 3.2254 3.3982 3.5510 3.5700 3.5977 4.4240 4.4367 4.5670 4.6679 4.7515 4.8297 4.8971 5.0404 5.3116 5.3167 6.5451 6.5693 6.7770 6.9017 7.8044 7.8166 8.8622 8.8774 9.4062 9.5674 Writing output data file HfCuP.save init_run : 1.03s CPU 0.59s WALL ( 1 calls) electrons : 193.38s CPU 107.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 193.37s CPU 107.65s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.26s CPU 0.14s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.22s WALL ( 351 calls) cegterg : 176.70s CPU 97.27s WALL ( 379 calls) Called by sum_band: Called by *egterg: h_psi : 79.23s CPU 44.72s WALL ( 6837 calls) s_psi : 6.87s CPU 3.59s WALL ( 6837 calls) g_psi : 0.18s CPU 0.12s WALL ( 6107 calls) cdiaghg : 84.62s CPU 46.11s WALL ( 6458 calls) cegterg:over : 6.87s CPU 3.72s WALL ( 6107 calls) cegterg:upda : 5.35s CPU 2.80s WALL ( 6107 calls) cegterg:last : 3.00s CPU 1.58s WALL ( 1091 calls) cdiaghg:chol : 4.55s CPU 2.37s WALL ( 6458 calls) cdiaghg:inve : 2.22s CPU 1.28s WALL ( 6458 calls) cdiaghg:para : 4.25s CPU 2.39s WALL ( 12916 calls) Called by h_psi: h_psi:vloc : 64.45s CPU 36.68s WALL ( 6837 calls) h_psi:vnl : 14.59s CPU 7.93s WALL ( 6837 calls) add_vuspsi : 9.06s CPU 4.85s WALL ( 6837 calls) General routines calbec : 5.44s CPU 3.05s WALL ( 6837 calls) fft : 0.11s CPU 0.06s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 59.70s CPU 33.98s WALL ( 534732 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.46s CPU 0.47s WALL ( 702 calls) Parallel routines fft_scatter : 37.97s CPU 21.39s WALL ( 534755 calls) PWSCF : 3m26.23s CPU 2m 9.77s WALL This run was terminated on: 3: 2:22 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=