Program PWSCF v.5.1.1 starts on 27Jun2015 at 3:17:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./AlP.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 10 10 3 304 304 49 Max 11 11 4 311 311 56 Sum 499 499 151 14727 14727 2539 bravais-lattice index = 14 lattice parameter (alat) = 7.2509 a.u. unit-cell volume = 537.8488 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 138.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.250879 celldm(2)= 1.000000 celldm(3)= 1.629137 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 1.629137 ) 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 0.613822 ) PseudoPot. # 1 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 349 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0028653 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0028653 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0028653 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0028653 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0028653 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0028653 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0028653 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0028653 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0028653 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0028653 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0028653 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0028653 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0028653 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0028653 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0028653 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0028653 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0028653 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0028653 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0028653 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0028653 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0028653 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0028653 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0028653 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028653 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0028653 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0028653 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0028653 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0028653 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0028653 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0028653 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0028653 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0028653 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0028653 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0028653 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0028653 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0028653 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0028653 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0028653 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0028653 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0028653 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0028653 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0028653 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0028653 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0028653 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0028653 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0028653 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0028653 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028653 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028653 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0028653 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0028653 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0028653 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0028653 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0028653 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0028653 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0028653 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0028653 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0028653 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0028653 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0028653 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0028653 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0028653 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028653 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0028653 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0028653 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0028653 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0028653 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0028653 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0028653 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0028653 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0028653 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0028653 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0028653 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0028653 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0028653 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0028653 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028653 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028653 k( 80) = ( 0.3272727 0.5668530 -0.0000000), wk = 0.0028653 k( 81) = ( 0.3212121 0.5563557 -0.0000000), wk = 0.0028653 k( 82) = ( 0.3151515 0.5458584 -0.0000000), wk = 0.0028653 k( 83) = ( 0.3090909 0.5353612 -0.0000000), wk = 0.0028653 k( 84) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0028653 k( 85) = ( 0.2969697 0.5143666 -0.0000000), wk = 0.0028653 k( 86) = ( 0.2909091 0.5038693 -0.0000000), wk = 0.0028653 k( 87) = ( 0.2848485 0.4933720 -0.0000000), wk = 0.0028653 k( 88) = ( 0.2787879 0.4828748 -0.0000000), wk = 0.0028653 k( 89) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0028653 k( 90) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0028653 k( 91) = ( 0.2606061 0.4513829 -0.0000000), wk = 0.0028653 k( 92) = ( 0.2545455 0.4408857 -0.0000000), wk = 0.0028653 k( 93) = ( 0.2484849 0.4303884 -0.0000000), wk = 0.0028653 k( 94) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0028653 k( 95) = ( 0.2363636 0.4093938 -0.0000000), wk = 0.0028653 k( 96) = ( 0.2303030 0.3988965 -0.0000000), wk = 0.0028653 k( 97) = ( 0.2242424 0.3883993 -0.0000000), wk = 0.0028653 k( 98) = ( 0.2181818 0.3779020 -0.0000000), wk = 0.0028653 k( 99) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0028653 k( 100) = ( 0.2060606 0.3569074 -0.0000000), wk = 0.0028653 k( 101) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0028653 k( 102) = ( 0.1939394 0.3359129 -0.0000000), wk = 0.0028653 k( 103) = ( 0.1878788 0.3254156 -0.0000000), wk = 0.0028653 k( 104) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0028653 k( 105) = ( 0.1757576 0.3044211 -0.0000000), wk = 0.0028653 k( 106) = ( 0.1696970 0.2939238 -0.0000000), wk = 0.0028653 k( 107) = ( 0.1636364 0.2834265 -0.0000000), wk = 0.0028653 k( 108) = ( 0.1575758 0.2729292 -0.0000000), wk = 0.0028653 k( 109) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0028653 k( 110) = ( 0.1454545 0.2519347 -0.0000000), wk = 0.0028653 k( 111) = ( 0.1393939 0.2414374 -0.0000000), wk = 0.0028653 k( 112) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0028653 k( 113) = ( 0.1272727 0.2204428 -0.0000000), wk = 0.0028653 k( 114) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0028653 k( 115) = ( 0.1151515 0.1994483 -0.0000000), wk = 0.0028653 k( 116) = ( 0.1090909 0.1889510 -0.0000000), wk = 0.0028653 k( 117) = ( 0.1030303 0.1784537 -0.0000000), wk = 0.0028653 k( 118) = ( 0.0969697 0.1679564 -0.0000000), wk = 0.0028653 k( 119) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0028653 k( 120) = ( 0.0848485 0.1469619 -0.0000000), wk = 0.0028653 k( 121) = ( 0.0787879 0.1364646 -0.0000000), wk = 0.0028653 k( 122) = ( 0.0727273 0.1259673 -0.0000000), wk = 0.0028653 k( 123) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0028653 k( 124) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0028653 k( 125) = ( 0.0545455 0.0944755 -0.0000000), wk = 0.0028653 k( 126) = ( 0.0484849 0.0839782 -0.0000000), wk = 0.0028653 k( 127) = ( 0.0424242 0.0734809 -0.0000000), wk = 0.0028653 k( 128) = ( 0.0363636 0.0629837 -0.0000000), wk = 0.0028653 k( 129) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0028653 k( 130) = ( 0.0242424 0.0419891 -0.0000000), wk = 0.0028653 k( 131) = ( 0.0181818 0.0314918 -0.0000000), wk = 0.0028653 k( 132) = ( 0.0121212 0.0209946 -0.0000000), wk = 0.0028653 k( 133) = ( 0.0060606 0.0104973 -0.0000000), wk = 0.0028653 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 136) = ( 0.0000000 0.0000000 0.0118043), wk = 0.0028653 k( 137) = ( 0.0000000 0.0000000 0.0236085), wk = 0.0028653 k( 138) = ( 0.0000000 0.0000000 0.0354128), wk = 0.0028653 k( 139) = ( 0.0000000 0.0000000 0.0472171), wk = 0.0028653 k( 140) = ( 0.0000000 0.0000000 0.0590213), wk = 0.0028653 k( 141) = ( 0.0000000 0.0000000 0.0708256), wk = 0.0028653 k( 142) = ( 0.0000000 0.0000000 0.0826299), wk = 0.0028653 k( 143) = ( 0.0000000 0.0000000 0.0944341), wk = 0.0028653 k( 144) = ( 0.0000000 0.0000000 0.1062384), wk = 0.0028653 k( 145) = ( 0.0000000 0.0000000 0.1180427), wk = 0.0028653 k( 146) = ( 0.0000000 0.0000000 0.1298469), wk = 0.0028653 k( 147) = ( 0.0000000 0.0000000 0.1416512), wk = 0.0028653 k( 148) = ( 0.0000000 0.0000000 0.1534554), wk = 0.0028653 k( 149) = ( 0.0000000 0.0000000 0.1652597), wk = 0.0028653 k( 150) = ( 0.0000000 0.0000000 0.1770640), wk = 0.0028653 k( 151) = ( 0.0000000 0.0000000 0.1888682), wk = 0.0028653 k( 152) = ( 0.0000000 0.0000000 0.2006725), wk = 0.0028653 k( 153) = ( 0.0000000 0.0000000 0.2124768), wk = 0.0028653 k( 154) = ( 0.0000000 0.0000000 0.2242810), wk = 0.0028653 k( 155) = ( 0.0000000 0.0000000 0.2360853), wk = 0.0028653 k( 156) = ( 0.0000000 0.0000000 0.2478896), wk = 0.0028653 k( 157) = ( 0.0000000 0.0000000 0.2596938), wk = 0.0028653 k( 158) = ( 0.0000000 0.0000000 0.2714981), wk = 0.0028653 k( 159) = ( 0.0000000 0.0000000 0.2833024), wk = 0.0028653 k( 160) = ( 0.0000000 0.0000000 0.2951066), wk = 0.0028653 k( 161) = ( 0.0000000 0.0000000 0.3069109), wk = 0.0028653 k( 162) = ( 0.0000000 0.0000000 0.3069109), wk = 0.0028653 k( 163) = ( 0.0104167 0.0060141 0.3069109), wk = 0.0028653 k( 164) = ( 0.0208333 0.0120281 0.3069109), wk = 0.0028653 k( 165) = ( 0.0312500 0.0180422 0.3069109), wk = 0.0028653 k( 166) = ( 0.0416667 0.0240563 0.3069109), wk = 0.0028653 k( 167) = ( 0.0520833 0.0300703 0.3069109), wk = 0.0028653 k( 168) = ( 0.0625000 0.0360844 0.3069109), wk = 0.0028653 k( 169) = ( 0.0729167 0.0420985 0.3069109), wk = 0.0028653 k( 170) = ( 0.0833333 0.0481125 0.3069109), wk = 0.0028653 k( 171) = ( 0.0937500 0.0541266 0.3069109), wk = 0.0028653 k( 172) = ( 0.1041667 0.0601407 0.3069109), wk = 0.0028653 k( 173) = ( 0.1145833 0.0661547 0.3069109), wk = 0.0028653 k( 174) = ( 0.1250000 0.0721688 0.3069109), wk = 0.0028653 k( 175) = ( 0.1354167 0.0781829 0.3069109), wk = 0.0028653 k( 176) = ( 0.1458333 0.0841969 0.3069109), wk = 0.0028653 k( 177) = ( 0.1562500 0.0902110 0.3069109), wk = 0.0028653 k( 178) = ( 0.1666667 0.0962250 0.3069109), wk = 0.0028653 k( 179) = ( 0.1770833 0.1022391 0.3069109), wk = 0.0028653 k( 180) = ( 0.1875000 0.1082532 0.3069109), wk = 0.0028653 k( 181) = ( 0.1979167 0.1142672 0.3069109), wk = 0.0028653 k( 182) = ( 0.2083333 0.1202813 0.3069109), wk = 0.0028653 k( 183) = ( 0.2187500 0.1262954 0.3069109), wk = 0.0028653 k( 184) = ( 0.2291667 0.1323094 0.3069109), wk = 0.0028653 k( 185) = ( 0.2395833 0.1383235 0.3069109), wk = 0.0028653 k( 186) = ( 0.2500000 0.1443376 0.3069109), wk = 0.0028653 k( 187) = ( 0.2604167 0.1503516 0.3069109), wk = 0.0028653 k( 188) = ( 0.2708333 0.1563657 0.3069109), wk = 0.0028653 k( 189) = ( 0.2812500 0.1623798 0.3069109), wk = 0.0028653 k( 190) = ( 0.2916667 0.1683938 0.3069109), wk = 0.0028653 k( 191) = ( 0.3020833 0.1744079 0.3069109), wk = 0.0028653 k( 192) = ( 0.3125000 0.1804220 0.3069109), wk = 0.0028653 k( 193) = ( 0.3229167 0.1864360 0.3069109), wk = 0.0028653 k( 194) = ( 0.3333333 0.1924501 0.3069109), wk = 0.0028653 k( 195) = ( 0.3437500 0.1984642 0.3069109), wk = 0.0028653 k( 196) = ( 0.3541667 0.2044782 0.3069109), wk = 0.0028653 k( 197) = ( 0.3645833 0.2104923 0.3069109), wk = 0.0028653 k( 198) = ( 0.3750000 0.2165064 0.3069109), wk = 0.0028653 k( 199) = ( 0.3854167 0.2225204 0.3069109), wk = 0.0028653 k( 200) = ( 0.3958333 0.2285345 0.3069109), wk = 0.0028653 k( 201) = ( 0.4062500 0.2345485 0.3069109), wk = 0.0028653 k( 202) = ( 0.4166667 0.2405626 0.3069109), wk = 0.0028653 k( 203) = ( 0.4270833 0.2465767 0.3069109), wk = 0.0028653 k( 204) = ( 0.4375000 0.2525907 0.3069109), wk = 0.0028653 k( 205) = ( 0.4479167 0.2586048 0.3069109), wk = 0.0028653 k( 206) = ( 0.4583333 0.2646189 0.3069109), wk = 0.0028653 k( 207) = ( 0.4687500 0.2706329 0.3069109), wk = 0.0028653 k( 208) = ( 0.4791667 0.2766470 0.3069109), wk = 0.0028653 k( 209) = ( 0.4895833 0.2826611 0.3069109), wk = 0.0028653 k( 210) = ( 0.5000000 0.2886751 0.3069109), wk = 0.0028653 k( 211) = ( 0.5000000 0.2886751 0.3069109), wk = 0.0028653 k( 212) = ( 0.4940476 0.2989850 0.3069109), wk = 0.0028653 k( 213) = ( 0.4880952 0.3092948 0.3069109), wk = 0.0028653 k( 214) = ( 0.4821429 0.3196046 0.3069109), wk = 0.0028653 k( 215) = ( 0.4761905 0.3299144 0.3069109), wk = 0.0028653 k( 216) = ( 0.4702381 0.3402243 0.3069109), wk = 0.0028653 k( 217) = ( 0.4642857 0.3505341 0.3069109), wk = 0.0028653 k( 218) = ( 0.4583333 0.3608439 0.3069109), wk = 0.0028653 k( 219) = ( 0.4523810 0.3711537 0.3069109), wk = 0.0028653 k( 220) = ( 0.4464286 0.3814636 0.3069109), wk = 0.0028653 k( 221) = ( 0.4404762 0.3917734 0.3069109), wk = 0.0028653 k( 222) = ( 0.4345238 0.4020832 0.3069109), wk = 0.0028653 k( 223) = ( 0.4285714 0.4123930 0.3069109), wk = 0.0028653 k( 224) = ( 0.4226190 0.4227029 0.3069109), wk = 0.0028653 k( 225) = ( 0.4166667 0.4330127 0.3069109), wk = 0.0028653 k( 226) = ( 0.4107143 0.4433225 0.3069109), wk = 0.0028653 k( 227) = ( 0.4047619 0.4536324 0.3069109), wk = 0.0028653 k( 228) = ( 0.3988095 0.4639422 0.3069109), wk = 0.0028653 k( 229) = ( 0.3928571 0.4742520 0.3069109), wk = 0.0028653 k( 230) = ( 0.3869048 0.4845618 0.3069109), wk = 0.0028653 k( 231) = ( 0.3809524 0.4948717 0.3069109), wk = 0.0028653 k( 232) = ( 0.3750000 0.5051815 0.3069109), wk = 0.0028653 k( 233) = ( 0.3690476 0.5154913 0.3069109), wk = 0.0028653 k( 234) = ( 0.3630952 0.5258011 0.3069109), wk = 0.0028653 k( 235) = ( 0.3571429 0.5361110 0.3069109), wk = 0.0028653 k( 236) = ( 0.3511905 0.5464208 0.3069109), wk = 0.0028653 k( 237) = ( 0.3452381 0.5567306 0.3069109), wk = 0.0028653 k( 238) = ( 0.3392857 0.5670404 0.3069109), wk = 0.0028653 k( 239) = ( 0.3333333 0.5773503 0.3069109), wk = 0.0028653 k( 240) = ( 0.3333333 0.5773503 0.3069109), wk = 0.0028653 k( 241) = ( 0.3272727 0.5668530 0.3069109), wk = 0.0028653 k( 242) = ( 0.3212121 0.5563557 0.3069109), wk = 0.0028653 k( 243) = ( 0.3151515 0.5458584 0.3069109), wk = 0.0028653 k( 244) = ( 0.3090909 0.5353612 0.3069109), wk = 0.0028653 k( 245) = ( 0.3030303 0.5248639 0.3069109), wk = 0.0028653 k( 246) = ( 0.2969697 0.5143666 0.3069109), wk = 0.0028653 k( 247) = ( 0.2909091 0.5038693 0.3069109), wk = 0.0028653 k( 248) = ( 0.2848485 0.4933720 0.3069109), wk = 0.0028653 k( 249) = ( 0.2787879 0.4828748 0.3069109), wk = 0.0028653 k( 250) = ( 0.2727273 0.4723775 0.3069109), wk = 0.0028653 k( 251) = ( 0.2666667 0.4618802 0.3069109), wk = 0.0028653 k( 252) = ( 0.2606061 0.4513829 0.3069109), wk = 0.0028653 k( 253) = ( 0.2545455 0.4408857 0.3069109), wk = 0.0028653 k( 254) = ( 0.2484849 0.4303884 0.3069109), wk = 0.0028653 k( 255) = ( 0.2424242 0.4198911 0.3069109), wk = 0.0028653 k( 256) = ( 0.2363636 0.4093938 0.3069109), wk = 0.0028653 k( 257) = ( 0.2303030 0.3988965 0.3069109), wk = 0.0028653 k( 258) = ( 0.2242424 0.3883993 0.3069109), wk = 0.0028653 k( 259) = ( 0.2181818 0.3779020 0.3069109), wk = 0.0028653 k( 260) = ( 0.2121212 0.3674047 0.3069109), wk = 0.0028653 k( 261) = ( 0.2060606 0.3569074 0.3069109), wk = 0.0028653 k( 262) = ( 0.2000000 0.3464102 0.3069109), wk = 0.0028653 k( 263) = ( 0.1939394 0.3359129 0.3069109), wk = 0.0028653 k( 264) = ( 0.1878788 0.3254156 0.3069109), wk = 0.0028653 k( 265) = ( 0.1818182 0.3149183 0.3069109), wk = 0.0028653 k( 266) = ( 0.1757576 0.3044211 0.3069109), wk = 0.0028653 k( 267) = ( 0.1696970 0.2939238 0.3069109), wk = 0.0028653 k( 268) = ( 0.1636364 0.2834265 0.3069109), wk = 0.0028653 k( 269) = ( 0.1575758 0.2729292 0.3069109), wk = 0.0028653 k( 270) = ( 0.1515151 0.2624319 0.3069109), wk = 0.0028653 k( 271) = ( 0.1454545 0.2519347 0.3069109), wk = 0.0028653 k( 272) = ( 0.1393939 0.2414374 0.3069109), wk = 0.0028653 k( 273) = ( 0.1333333 0.2309401 0.3069109), wk = 0.0028653 k( 274) = ( 0.1272727 0.2204428 0.3069109), wk = 0.0028653 k( 275) = ( 0.1212121 0.2099456 0.3069109), wk = 0.0028653 k( 276) = ( 0.1151515 0.1994483 0.3069109), wk = 0.0028653 k( 277) = ( 0.1090909 0.1889510 0.3069109), wk = 0.0028653 k( 278) = ( 0.1030303 0.1784537 0.3069109), wk = 0.0028653 k( 279) = ( 0.0969697 0.1679564 0.3069109), wk = 0.0028653 k( 280) = ( 0.0909091 0.1574592 0.3069109), wk = 0.0028653 k( 281) = ( 0.0848485 0.1469619 0.3069109), wk = 0.0028653 k( 282) = ( 0.0787879 0.1364646 0.3069109), wk = 0.0028653 k( 283) = ( 0.0727273 0.1259673 0.3069109), wk = 0.0028653 k( 284) = ( 0.0666667 0.1154701 0.3069109), wk = 0.0028653 k( 285) = ( 0.0606061 0.1049728 0.3069109), wk = 0.0028653 k( 286) = ( 0.0545455 0.0944755 0.3069109), wk = 0.0028653 k( 287) = ( 0.0484849 0.0839782 0.3069109), wk = 0.0028653 k( 288) = ( 0.0424242 0.0734809 0.3069109), wk = 0.0028653 k( 289) = ( 0.0363636 0.0629837 0.3069109), wk = 0.0028653 k( 290) = ( 0.0303030 0.0524864 0.3069109), wk = 0.0028653 k( 291) = ( 0.0242424 0.0419891 0.3069109), wk = 0.0028653 k( 292) = ( 0.0181818 0.0314918 0.3069109), wk = 0.0028653 k( 293) = ( 0.0121212 0.0209946 0.3069109), wk = 0.0028653 k( 294) = ( 0.0060606 0.0104973 0.3069109), wk = 0.0028653 k( 295) = ( 0.0000000 0.0000000 0.3069109), wk = 0.0028653 k( 296) = ( 0.5000000 0.2886751 0.3069109), wk = 0.0028653 k( 297) = ( 0.5000000 0.2886751 0.2951066), wk = 0.0028653 k( 298) = ( 0.5000000 0.2886751 0.2833024), wk = 0.0028653 k( 299) = ( 0.5000000 0.2886751 0.2714981), wk = 0.0028653 k( 300) = ( 0.5000000 0.2886751 0.2596938), wk = 0.0028653 k( 301) = ( 0.5000000 0.2886751 0.2478896), wk = 0.0028653 k( 302) = ( 0.5000000 0.2886751 0.2360853), wk = 0.0028653 k( 303) = ( 0.5000000 0.2886751 0.2242810), wk = 0.0028653 k( 304) = ( 0.5000000 0.2886751 0.2124768), wk = 0.0028653 k( 305) = ( 0.5000000 0.2886751 0.2006725), wk = 0.0028653 k( 306) = ( 0.5000000 0.2886751 0.1888682), wk = 0.0028653 k( 307) = ( 0.5000000 0.2886751 0.1770640), wk = 0.0028653 k( 308) = ( 0.5000000 0.2886751 0.1652597), wk = 0.0028653 k( 309) = ( 0.5000000 0.2886751 0.1534554), wk = 0.0028653 k( 310) = ( 0.5000000 0.2886751 0.1416512), wk = 0.0028653 k( 311) = ( 0.5000000 0.2886751 0.1298469), wk = 0.0028653 k( 312) = ( 0.5000000 0.2886751 0.1180427), wk = 0.0028653 k( 313) = ( 0.5000000 0.2886751 0.1062384), wk = 0.0028653 k( 314) = ( 0.5000000 0.2886751 0.0944341), wk = 0.0028653 k( 315) = ( 0.5000000 0.2886751 0.0826299), wk = 0.0028653 k( 316) = ( 0.5000000 0.2886751 0.0708256), wk = 0.0028653 k( 317) = ( 0.5000000 0.2886751 0.0590213), wk = 0.0028653 k( 318) = ( 0.5000000 0.2886751 0.0472171), wk = 0.0028653 k( 319) = ( 0.5000000 0.2886751 0.0354128), wk = 0.0028653 k( 320) = ( 0.5000000 0.2886751 0.0236085), wk = 0.0028653 k( 321) = ( 0.5000000 0.2886751 0.0118043), wk = 0.0028653 k( 322) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028653 k( 323) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028653 k( 324) = ( 0.3333333 0.5773503 0.0118043), wk = 0.0028653 k( 325) = ( 0.3333333 0.5773503 0.0236085), wk = 0.0028653 k( 326) = ( 0.3333333 0.5773503 0.0354128), wk = 0.0028653 k( 327) = ( 0.3333333 0.5773503 0.0472171), wk = 0.0028653 k( 328) = ( 0.3333333 0.5773503 0.0590213), wk = 0.0028653 k( 329) = ( 0.3333333 0.5773503 0.0708256), wk = 0.0028653 k( 330) = ( 0.3333333 0.5773503 0.0826299), wk = 0.0028653 k( 331) = ( 0.3333333 0.5773503 0.0944341), wk = 0.0028653 k( 332) = ( 0.3333333 0.5773503 0.1062384), wk = 0.0028653 k( 333) = ( 0.3333333 0.5773503 0.1180427), wk = 0.0028653 k( 334) = ( 0.3333333 0.5773503 0.1298469), wk = 0.0028653 k( 335) = ( 0.3333333 0.5773503 0.1416512), wk = 0.0028653 k( 336) = ( 0.3333333 0.5773503 0.1534554), wk = 0.0028653 k( 337) = ( 0.3333333 0.5773503 0.1652597), wk = 0.0028653 k( 338) = ( 0.3333333 0.5773503 0.1770640), wk = 0.0028653 k( 339) = ( 0.3333333 0.5773503 0.1888682), wk = 0.0028653 k( 340) = ( 0.3333333 0.5773503 0.2006725), wk = 0.0028653 k( 341) = ( 0.3333333 0.5773503 0.2124768), wk = 0.0028653 k( 342) = ( 0.3333333 0.5773503 0.2242810), wk = 0.0028653 k( 343) = ( 0.3333333 0.5773503 0.2360853), wk = 0.0028653 k( 344) = ( 0.3333333 0.5773503 0.2478896), wk = 0.0028653 k( 345) = ( 0.3333333 0.5773503 0.2596938), wk = 0.0028653 k( 346) = ( 0.3333333 0.5773503 0.2714981), wk = 0.0028653 k( 347) = ( 0.3333333 0.5773503 0.2833024), wk = 0.0028653 k( 348) = ( 0.3333333 0.5773503 0.2951066), wk = 0.0028653 k( 349) = ( 0.3333333 0.5773503 0.3069109), wk = 0.0028653 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 2) = ( 0.0104167 -0.0000000 0.0000000), wk = 0.0028653 k( 3) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0028653 k( 4) = ( 0.0312500 -0.0000000 0.0000000), wk = 0.0028653 k( 5) = ( 0.0416667 -0.0000000 0.0000000), wk = 0.0028653 k( 6) = ( 0.0520833 -0.0000000 0.0000000), wk = 0.0028653 k( 7) = ( 0.0625000 -0.0000000 0.0000000), wk = 0.0028653 k( 8) = ( 0.0729167 0.0000000 0.0000000), wk = 0.0028653 k( 9) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0028653 k( 10) = ( 0.0937500 -0.0000000 0.0000000), wk = 0.0028653 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0028653 k( 12) = ( 0.1145833 -0.0000000 0.0000000), wk = 0.0028653 k( 13) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0028653 k( 14) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0028653 k( 15) = ( 0.1458333 -0.0000000 0.0000000), wk = 0.0028653 k( 16) = ( 0.1562500 -0.0000000 0.0000000), wk = 0.0028653 k( 17) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0028653 k( 18) = ( 0.1770833 -0.0000000 0.0000000), wk = 0.0028653 k( 19) = ( 0.1875000 -0.0000000 0.0000000), wk = 0.0028653 k( 20) = ( 0.1979167 -0.0000000 0.0000000), wk = 0.0028653 k( 21) = ( 0.2083333 -0.0000000 0.0000000), wk = 0.0028653 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0028653 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0028653 k( 24) = ( 0.2395833 -0.0000000 0.0000000), wk = 0.0028653 k( 25) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0028653 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0028653 k( 27) = ( 0.2708333 0.0000000 0.0000000), wk = 0.0028653 k( 28) = ( 0.2812500 0.0000000 0.0000000), wk = 0.0028653 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0028653 k( 30) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0028653 k( 31) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0028653 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0028653 k( 33) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0028653 k( 34) = ( 0.3437500 -0.0000000 0.0000000), wk = 0.0028653 k( 35) = ( 0.3541667 -0.0000000 0.0000000), wk = 0.0028653 k( 36) = ( 0.3645833 -0.0000000 0.0000000), wk = 0.0028653 k( 37) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0028653 k( 38) = ( 0.3854167 -0.0000000 0.0000000), wk = 0.0028653 k( 39) = ( 0.3958333 -0.0000000 0.0000000), wk = 0.0028653 k( 40) = ( 0.4062500 -0.0000000 0.0000000), wk = 0.0028653 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0028653 k( 42) = ( 0.4270833 -0.0000000 0.0000000), wk = 0.0028653 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0028653 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0028653 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0028653 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0028653 k( 47) = ( 0.4791667 -0.0000000 0.0000000), wk = 0.0028653 k( 48) = ( 0.4895833 -0.0000000 0.0000000), wk = 0.0028653 k( 49) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0028653 k( 50) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0028653 k( 51) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0028653 k( 52) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0028653 k( 53) = ( 0.4821429 0.0357143 0.0000000), wk = 0.0028653 k( 54) = ( 0.4761905 0.0476190 0.0000000), wk = 0.0028653 k( 55) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0028653 k( 56) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0028653 k( 57) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0028653 k( 58) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0028653 k( 59) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0028653 k( 60) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0028653 k( 61) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0028653 k( 62) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0028653 k( 63) = ( 0.4226190 0.1547619 0.0000000), wk = 0.0028653 k( 64) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0028653 k( 65) = ( 0.4107143 0.1785714 0.0000000), wk = 0.0028653 k( 66) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0028653 k( 67) = ( 0.3988095 0.2023809 -0.0000000), wk = 0.0028653 k( 68) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0028653 k( 69) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0028653 k( 70) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0028653 k( 71) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0028653 k( 72) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0028653 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0028653 k( 74) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0028653 k( 75) = ( 0.3511905 0.2976190 0.0000000), wk = 0.0028653 k( 76) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0028653 k( 77) = ( 0.3392857 0.3214286 0.0000000), wk = 0.0028653 k( 78) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028653 k( 79) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028653 k( 80) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0028653 k( 81) = ( 0.3212121 0.3212121 0.0000000), wk = 0.0028653 k( 82) = ( 0.3151515 0.3151515 0.0000000), wk = 0.0028653 k( 83) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0028653 k( 84) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0028653 k( 85) = ( 0.2969697 0.2969697 0.0000000), wk = 0.0028653 k( 86) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0028653 k( 87) = ( 0.2848485 0.2848485 0.0000000), wk = 0.0028653 k( 88) = ( 0.2787879 0.2787879 0.0000000), wk = 0.0028653 k( 89) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0028653 k( 90) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0028653 k( 91) = ( 0.2606061 0.2606061 0.0000000), wk = 0.0028653 k( 92) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0028653 k( 93) = ( 0.2484849 0.2484849 -0.0000000), wk = 0.0028653 k( 94) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0028653 k( 95) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0028653 k( 96) = ( 0.2303030 0.2303030 0.0000000), wk = 0.0028653 k( 97) = ( 0.2242424 0.2242424 0.0000000), wk = 0.0028653 k( 98) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0028653 k( 99) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0028653 k( 100) = ( 0.2060606 0.2060606 0.0000000), wk = 0.0028653 k( 101) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0028653 k( 102) = ( 0.1939394 0.1939394 0.0000000), wk = 0.0028653 k( 103) = ( 0.1878788 0.1878788 0.0000000), wk = 0.0028653 k( 104) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0028653 k( 105) = ( 0.1757576 0.1757576 0.0000000), wk = 0.0028653 k( 106) = ( 0.1696970 0.1696970 -0.0000000), wk = 0.0028653 k( 107) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0028653 k( 108) = ( 0.1575758 0.1575758 0.0000000), wk = 0.0028653 k( 109) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0028653 k( 110) = ( 0.1454545 0.1454546 0.0000000), wk = 0.0028653 k( 111) = ( 0.1393939 0.1393939 0.0000000), wk = 0.0028653 k( 112) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0028653 k( 113) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0028653 k( 114) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0028653 k( 115) = ( 0.1151515 0.1151515 0.0000000), wk = 0.0028653 k( 116) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0028653 k( 117) = ( 0.1030303 0.1030303 0.0000000), wk = 0.0028653 k( 118) = ( 0.0969697 0.0969697 0.0000000), wk = 0.0028653 k( 119) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0028653 k( 120) = ( 0.0848485 0.0848485 0.0000000), wk = 0.0028653 k( 121) = ( 0.0787879 0.0787879 0.0000000), wk = 0.0028653 k( 122) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0028653 k( 123) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0028653 k( 124) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0028653 k( 125) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0028653 k( 126) = ( 0.0484849 0.0484848 0.0000000), wk = 0.0028653 k( 127) = ( 0.0424242 0.0424242 0.0000000), wk = 0.0028653 k( 128) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0028653 k( 129) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0028653 k( 130) = ( 0.0242424 0.0242424 0.0000000), wk = 0.0028653 k( 131) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0028653 k( 132) = ( 0.0121212 0.0121212 0.0000000), wk = 0.0028653 k( 133) = ( 0.0060606 0.0060606 0.0000000), wk = 0.0028653 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 136) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0028653 k( 137) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0028653 k( 138) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0028653 k( 139) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0028653 k( 140) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0028653 k( 141) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0028653 k( 142) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0028653 k( 143) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0028653 k( 144) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0028653 k( 145) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0028653 k( 146) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0028653 k( 147) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0028653 k( 148) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028653 k( 149) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0028653 k( 150) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0028653 k( 151) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0028653 k( 152) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0028653 k( 153) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0028653 k( 154) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0028653 k( 155) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0028653 k( 156) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0028653 k( 157) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0028653 k( 158) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0028653 k( 159) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0028653 k( 160) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0028653 k( 161) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028653 k( 162) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028653 k( 163) = ( 0.0104167 -0.0000000 0.5000000), wk = 0.0028653 k( 164) = ( 0.0208333 -0.0000000 0.5000000), wk = 0.0028653 k( 165) = ( 0.0312500 -0.0000000 0.5000000), wk = 0.0028653 k( 166) = ( 0.0416667 -0.0000000 0.5000000), wk = 0.0028653 k( 167) = ( 0.0520833 -0.0000000 0.5000000), wk = 0.0028653 k( 168) = ( 0.0625000 -0.0000000 0.5000000), wk = 0.0028653 k( 169) = ( 0.0729167 0.0000000 0.5000000), wk = 0.0028653 k( 170) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0028653 k( 171) = ( 0.0937500 -0.0000000 0.5000000), wk = 0.0028653 k( 172) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0028653 k( 173) = ( 0.1145833 -0.0000000 0.5000000), wk = 0.0028653 k( 174) = ( 0.1250000 -0.0000000 0.5000000), wk = 0.0028653 k( 175) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0028653 k( 176) = ( 0.1458333 -0.0000000 0.5000000), wk = 0.0028653 k( 177) = ( 0.1562500 -0.0000000 0.5000000), wk = 0.0028653 k( 178) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0028653 k( 179) = ( 0.1770833 -0.0000000 0.5000000), wk = 0.0028653 k( 180) = ( 0.1875000 -0.0000000 0.5000000), wk = 0.0028653 k( 181) = ( 0.1979167 -0.0000000 0.5000000), wk = 0.0028653 k( 182) = ( 0.2083333 -0.0000000 0.5000000), wk = 0.0028653 k( 183) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0028653 k( 184) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0028653 k( 185) = ( 0.2395833 -0.0000000 0.5000000), wk = 0.0028653 k( 186) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0028653 k( 187) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0028653 k( 188) = ( 0.2708333 0.0000000 0.5000000), wk = 0.0028653 k( 189) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0028653 k( 190) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0028653 k( 191) = ( 0.3020833 0.0000000 0.5000000), wk = 0.0028653 k( 192) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0028653 k( 193) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0028653 k( 194) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0028653 k( 195) = ( 0.3437500 -0.0000000 0.5000000), wk = 0.0028653 k( 196) = ( 0.3541667 -0.0000000 0.5000000), wk = 0.0028653 k( 197) = ( 0.3645833 -0.0000000 0.5000000), wk = 0.0028653 k( 198) = ( 0.3750000 -0.0000000 0.5000000), wk = 0.0028653 k( 199) = ( 0.3854167 -0.0000000 0.5000000), wk = 0.0028653 k( 200) = ( 0.3958333 -0.0000000 0.5000000), wk = 0.0028653 k( 201) = ( 0.4062500 -0.0000000 0.5000000), wk = 0.0028653 k( 202) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0028653 k( 203) = ( 0.4270833 -0.0000000 0.5000000), wk = 0.0028653 k( 204) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0028653 k( 205) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0028653 k( 206) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0028653 k( 207) = ( 0.4687500 -0.0000000 0.5000000), wk = 0.0028653 k( 208) = ( 0.4791667 -0.0000000 0.5000000), wk = 0.0028653 k( 209) = ( 0.4895833 -0.0000000 0.5000000), wk = 0.0028653 k( 210) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0028653 k( 211) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0028653 k( 212) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0028653 k( 213) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0028653 k( 214) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0028653 k( 215) = ( 0.4761905 0.0476190 0.5000000), wk = 0.0028653 k( 216) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0028653 k( 217) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0028653 k( 218) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0028653 k( 219) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0028653 k( 220) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0028653 k( 221) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0028653 k( 222) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0028653 k( 223) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0028653 k( 224) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0028653 k( 225) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028653 k( 226) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0028653 k( 227) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0028653 k( 228) = ( 0.3988095 0.2023809 0.5000000), wk = 0.0028653 k( 229) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0028653 k( 230) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0028653 k( 231) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0028653 k( 232) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0028653 k( 233) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0028653 k( 234) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0028653 k( 235) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0028653 k( 236) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0028653 k( 237) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0028653 k( 238) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0028653 k( 239) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028653 k( 240) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028653 k( 241) = ( 0.3272727 0.3272727 0.5000000), wk = 0.0028653 k( 242) = ( 0.3212121 0.3212121 0.5000000), wk = 0.0028653 k( 243) = ( 0.3151515 0.3151515 0.5000000), wk = 0.0028653 k( 244) = ( 0.3090909 0.3090909 0.5000000), wk = 0.0028653 k( 245) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0028653 k( 246) = ( 0.2969697 0.2969697 0.5000000), wk = 0.0028653 k( 247) = ( 0.2909091 0.2909091 0.5000000), wk = 0.0028653 k( 248) = ( 0.2848485 0.2848485 0.5000000), wk = 0.0028653 k( 249) = ( 0.2787879 0.2787879 0.5000000), wk = 0.0028653 k( 250) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0028653 k( 251) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0028653 k( 252) = ( 0.2606061 0.2606061 0.5000000), wk = 0.0028653 k( 253) = ( 0.2545455 0.2545455 0.5000000), wk = 0.0028653 k( 254) = ( 0.2484849 0.2484849 0.5000000), wk = 0.0028653 k( 255) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0028653 k( 256) = ( 0.2363636 0.2363636 0.5000000), wk = 0.0028653 k( 257) = ( 0.2303030 0.2303030 0.5000000), wk = 0.0028653 k( 258) = ( 0.2242424 0.2242424 0.5000000), wk = 0.0028653 k( 259) = ( 0.2181818 0.2181818 0.5000000), wk = 0.0028653 k( 260) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0028653 k( 261) = ( 0.2060606 0.2060606 0.5000000), wk = 0.0028653 k( 262) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0028653 k( 263) = ( 0.1939394 0.1939394 0.5000000), wk = 0.0028653 k( 264) = ( 0.1878788 0.1878788 0.5000000), wk = 0.0028653 k( 265) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0028653 k( 266) = ( 0.1757576 0.1757576 0.5000000), wk = 0.0028653 k( 267) = ( 0.1696970 0.1696970 0.5000000), wk = 0.0028653 k( 268) = ( 0.1636364 0.1636364 0.5000000), wk = 0.0028653 k( 269) = ( 0.1575758 0.1575758 0.5000000), wk = 0.0028653 k( 270) = ( 0.1515151 0.1515151 0.5000000), wk = 0.0028653 k( 271) = ( 0.1454545 0.1454546 0.5000000), wk = 0.0028653 k( 272) = ( 0.1393939 0.1393939 0.5000000), wk = 0.0028653 k( 273) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0028653 k( 274) = ( 0.1272727 0.1272727 0.5000000), wk = 0.0028653 k( 275) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0028653 k( 276) = ( 0.1151515 0.1151515 0.5000000), wk = 0.0028653 k( 277) = ( 0.1090909 0.1090909 0.5000000), wk = 0.0028653 k( 278) = ( 0.1030303 0.1030303 0.5000000), wk = 0.0028653 k( 279) = ( 0.0969697 0.0969697 0.5000000), wk = 0.0028653 k( 280) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0028653 k( 281) = ( 0.0848485 0.0848485 0.5000000), wk = 0.0028653 k( 282) = ( 0.0787879 0.0787879 0.5000000), wk = 0.0028653 k( 283) = ( 0.0727273 0.0727273 0.5000000), wk = 0.0028653 k( 284) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0028653 k( 285) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0028653 k( 286) = ( 0.0545455 0.0545455 0.5000000), wk = 0.0028653 k( 287) = ( 0.0484849 0.0484848 0.5000000), wk = 0.0028653 k( 288) = ( 0.0424242 0.0424242 0.5000000), wk = 0.0028653 k( 289) = ( 0.0363636 0.0363636 0.5000000), wk = 0.0028653 k( 290) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0028653 k( 291) = ( 0.0242424 0.0242424 0.5000000), wk = 0.0028653 k( 292) = ( 0.0181818 0.0181818 0.5000000), wk = 0.0028653 k( 293) = ( 0.0121212 0.0121212 0.5000000), wk = 0.0028653 k( 294) = ( 0.0060606 0.0060606 0.5000000), wk = 0.0028653 k( 295) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028653 k( 296) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0028653 k( 297) = ( 0.5000000 -0.0000000 0.4807692), wk = 0.0028653 k( 298) = ( 0.5000000 -0.0000000 0.4615385), wk = 0.0028653 k( 299) = ( 0.5000000 -0.0000000 0.4423077), wk = 0.0028653 k( 300) = ( 0.5000000 -0.0000000 0.4230769), wk = 0.0028653 k( 301) = ( 0.5000000 -0.0000000 0.4038461), wk = 0.0028653 k( 302) = ( 0.5000000 -0.0000000 0.3846154), wk = 0.0028653 k( 303) = ( 0.5000000 -0.0000000 0.3653846), wk = 0.0028653 k( 304) = ( 0.5000000 -0.0000000 0.3461538), wk = 0.0028653 k( 305) = ( 0.5000000 -0.0000000 0.3269231), wk = 0.0028653 k( 306) = ( 0.5000000 -0.0000000 0.3076923), wk = 0.0028653 k( 307) = ( 0.5000000 -0.0000000 0.2884615), wk = 0.0028653 k( 308) = ( 0.5000000 -0.0000000 0.2692308), wk = 0.0028653 k( 309) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0028653 k( 310) = ( 0.5000000 -0.0000000 0.2307692), wk = 0.0028653 k( 311) = ( 0.5000000 -0.0000000 0.2115385), wk = 0.0028653 k( 312) = ( 0.5000000 -0.0000000 0.1923077), wk = 0.0028653 k( 313) = ( 0.5000000 -0.0000000 0.1730769), wk = 0.0028653 k( 314) = ( 0.5000000 -0.0000000 0.1538461), wk = 0.0028653 k( 315) = ( 0.5000000 -0.0000000 0.1346154), wk = 0.0028653 k( 316) = ( 0.5000000 -0.0000000 0.1153846), wk = 0.0028653 k( 317) = ( 0.5000000 -0.0000000 0.0961538), wk = 0.0028653 k( 318) = ( 0.5000000 -0.0000000 0.0769231), wk = 0.0028653 k( 319) = ( 0.5000000 -0.0000000 0.0576923), wk = 0.0028653 k( 320) = ( 0.5000000 -0.0000000 0.0384615), wk = 0.0028653 k( 321) = ( 0.5000000 -0.0000000 0.0192308), wk = 0.0028653 k( 322) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0028653 k( 323) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028653 k( 324) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0028653 k( 325) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0028653 k( 326) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0028653 k( 327) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0028653 k( 328) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0028653 k( 329) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0028653 k( 330) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0028653 k( 331) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0028653 k( 332) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0028653 k( 333) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0028653 k( 334) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0028653 k( 335) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0028653 k( 336) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028653 k( 337) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0028653 k( 338) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0028653 k( 339) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0028653 k( 340) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0028653 k( 341) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0028653 k( 342) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0028653 k( 343) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0028653 k( 344) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0028653 k( 345) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0028653 k( 346) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0028653 k( 347) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0028653 k( 348) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0028653 k( 349) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028653 Dense grid: 14727 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 90, 24) NL pseudopotentials 0.04 Mb ( 45, 56) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 304) G-vector shells 0.00 Mb ( 157) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 90, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) The potential is recalculated from file : ./AlP.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 39.0 secs Computing kpt #: 2 total cpu time spent up to now is 39.3 secs Computing kpt #: 3 total cpu time spent up to now is 39.7 secs Computing kpt #: 4 total cpu time spent up to now is 40.1 secs Computing kpt #: 5 total cpu time spent up to now is 40.5 secs Computing kpt #: 6 total cpu time spent up to now is 40.8 secs Computing kpt #: 7 total cpu time spent up to now is 41.2 secs Computing kpt #: 8 total cpu time spent up to now is 41.5 secs Computing kpt #: 9 total cpu time spent up to now is 41.9 secs Computing kpt #: 10 total cpu time spent up to now is 42.3 secs Computing kpt #: 11 total cpu time spent up to now is 42.6 secs Computing kpt #: 12 total cpu time spent up to now is 43.0 secs Computing kpt #: 13 total cpu time spent up to now is 43.4 secs Computing kpt #: 14 total cpu time spent up to now is 43.8 secs Computing kpt #: 15 total cpu time spent up to now is 44.2 secs Computing kpt #: 16 total cpu time spent up to now is 44.6 secs Computing kpt #: 17 total cpu time spent up to now is 45.0 secs Computing kpt #: 18 total cpu time spent up to now is 45.5 secs Computing kpt #: 19 total cpu time spent up to now is 46.0 secs Computing kpt #: 20 total cpu time spent up to now is 46.5 secs Computing kpt #: 21 total cpu time spent up to now is 46.9 secs Computing kpt #: 22 total cpu time spent up to now is 47.3 secs Computing kpt #: 23 total cpu time spent up to now is 47.7 secs Computing kpt #: 24 total cpu time spent up to now is 48.1 secs Computing kpt #: 25 total cpu time spent up to now is 48.4 secs Computing kpt #: 26 total cpu time spent up to now is 48.8 secs Computing kpt #: 27 total cpu time spent up to now is 49.2 secs Computing kpt #: 28 total cpu time spent up to now is 49.5 secs Computing kpt #: 29 total cpu time spent up to now is 49.9 secs Computing kpt #: 30 total cpu time spent up to now is 50.2 secs Computing kpt #: 31 total cpu time spent up to now is 50.6 secs Computing kpt #: 32 total cpu time spent up to now is 50.9 secs Computing kpt #: 33 total cpu time spent up to now is 51.2 secs Computing kpt #: 34 total cpu time spent up to now is 51.6 secs Computing kpt #: 35 total cpu time spent up to now is 51.9 secs Computing kpt #: 36 total cpu time spent up to now is 52.2 secs Computing kpt #: 37 total cpu time spent up to now is 52.5 secs Computing kpt #: 38 total cpu time spent up to now is 52.9 secs Computing kpt #: 39 total cpu time spent up to now is 53.2 secs Computing kpt #: 40 total cpu time spent up to now is 53.6 secs Computing kpt #: 41 total cpu time spent up to now is 53.9 secs Computing kpt #: 42 total cpu time spent up to now is 54.2 secs Computing kpt #: 43 total cpu time spent up to now is 54.5 secs Computing kpt #: 44 total cpu time spent up to now is 54.8 secs Computing kpt #: 45 total cpu time spent up to now is 55.2 secs Computing kpt #: 46 total cpu time spent up to now is 55.5 secs Computing kpt #: 47 total cpu time spent up to now is 55.8 secs Computing kpt #: 48 total cpu time spent up to now is 56.1 secs Computing kpt #: 49 total cpu time spent up to now is 56.4 secs Computing kpt #: 50 total cpu time spent up to now is 56.7 secs Computing kpt #: 51 total cpu time spent up to now is 57.0 secs Computing kpt #: 52 total cpu time spent up to now is 57.4 secs Computing kpt #: 53 total cpu time spent up to now is 57.7 secs Computing kpt #: 54 total cpu time spent up to now is 58.0 secs Computing kpt #: 55 total cpu time spent up to now is 58.4 secs Computing kpt #: 56 total cpu time spent up to now is 58.7 secs Computing kpt #: 57 total cpu time spent up to now is 59.0 secs Computing kpt #: 58 total cpu time spent up to now is 59.4 secs Computing kpt #: 59 total cpu time spent up to now is 59.7 secs Computing kpt #: 60 total cpu time spent up to now is 60.1 secs Computing kpt #: 61 total cpu time spent up to now is 60.4 secs Computing kpt #: 62 total cpu time spent up to now is 60.8 secs Computing kpt #: 63 total cpu time spent up to now is 61.1 secs Computing kpt #: 64 total cpu time spent up to now is 61.5 secs Computing kpt #: 65 total cpu time spent up to now is 61.8 secs Computing kpt #: 66 total cpu time spent up to now is 62.2 secs Computing kpt #: 67 total cpu time spent up to now is 62.5 secs Computing kpt #: 68 total cpu time spent up to now is 62.9 secs Computing kpt #: 69 total cpu time spent up to now is 63.2 secs Computing kpt #: 70 total cpu time spent up to now is 63.6 secs Computing kpt #: 71 total cpu time spent up to now is 64.1 secs Computing kpt #: 72 total cpu time spent up to now is 64.6 secs Computing kpt #: 73 total cpu time spent up to now is 65.3 secs Computing kpt #: 74 total cpu time spent up to now is 66.2 secs Computing kpt #: 75 total cpu time spent up to now is 67.4 secs Computing kpt #: 76 total cpu time spent up to now is 69.0 secs Computing kpt #: 77 total cpu time spent up to now is 70.6 secs Computing kpt #: 78 total cpu time spent up to now is 71.2 secs Computing kpt #: 79 total cpu time spent up to now is 71.7 secs Computing kpt #: 80 total cpu time spent up to now is 72.7 secs Computing kpt #: 81 total cpu time spent up to now is 73.8 secs Computing kpt #: 82 total cpu time spent up to now is 75.3 secs Computing kpt #: 83 total cpu time spent up to now is 75.9 secs Computing kpt #: 84 total cpu time spent up to now is 76.7 secs Computing kpt #: 85 total cpu time spent up to now is 77.1 secs Computing kpt #: 86 total cpu time spent up to now is 78.3 secs Computing kpt #: 87 total cpu time spent up to now is 78.8 secs Computing kpt #: 88 total cpu time spent up to now is 79.8 secs Computing kpt #: 89 total cpu time spent up to now is 80.2 secs Computing kpt #: 90 total cpu time spent up to now is 80.9 secs Computing kpt #: 91 total cpu time spent up to now is 82.3 secs Computing kpt #: 92 total cpu time spent up to now is 82.8 secs Computing kpt #: 93 total cpu time spent up to now is 83.2 secs Computing kpt #: 94 total cpu time spent up to now is 83.9 secs Computing kpt #: 95 total cpu time spent up to now is 85.8 secs Computing kpt #: 96 total cpu time spent up to now is 86.3 secs Computing kpt #: 97 total cpu time spent up to now is 87.2 secs Computing kpt #: 98 total cpu time spent up to now is 87.9 secs Computing kpt #: 99 total cpu time spent up to now is 88.3 secs Computing kpt #: 100 total cpu time spent up to now is 88.7 secs Computing kpt #: 101 total cpu time spent up to now is 89.1 secs Computing kpt #: 102 total cpu time spent up to now is 89.4 secs Computing kpt #: 103 total cpu time spent up to now is 89.8 secs Computing kpt #: 104 total cpu time spent up to now is 90.2 secs Computing kpt #: 105 total cpu time spent up to now is 90.6 secs Computing kpt #: 106 total cpu time spent up to now is 91.3 secs Computing kpt #: 107 total cpu time spent up to now is 91.7 secs Computing kpt #: 108 total cpu time spent up to now is 92.0 secs Computing kpt #: 109 total cpu time spent up to now is 92.6 secs Computing kpt #: 110 total cpu time spent up to now is 94.1 secs Computing kpt #: 111 total cpu time spent up to now is 95.0 secs Computing kpt #: 112 total cpu time spent up to now is 95.7 secs Computing kpt #: 113 total cpu time spent up to now is 96.4 secs Computing kpt #: 114 total cpu time spent up to now is 97.2 secs Computing kpt #: 115 total cpu time spent up to now is 98.6 secs Computing kpt #: 116 total cpu time spent up to now is 99.7 secs Computing kpt #: 117 total cpu time spent up to now is 100.5 secs Computing kpt #: 118 total cpu time spent up to now is 101.1 secs Computing kpt #: 119 total cpu time spent up to now is 101.9 secs Computing kpt #: 120 total cpu time spent up to now is 102.3 secs Computing kpt #: 121 total cpu time spent up to now is 102.7 secs Computing kpt #: 122 total cpu time spent up to now is 103.3 secs Computing kpt #: 123 total cpu time spent up to now is 103.7 secs Computing kpt #: 124 total cpu time spent up to now is 104.0 secs Computing kpt #: 125 total cpu time spent up to now is 104.9 secs Computing kpt #: 126 total cpu time spent up to now is 105.3 secs Computing kpt #: 127 total cpu time spent up to now is 105.7 secs Computing kpt #: 128 total cpu time spent up to now is 106.6 secs Computing kpt #: 129 total cpu time spent up to now is 107.6 secs Computing kpt #: 130 total cpu time spent up to now is 108.6 secs Computing kpt #: 131 total cpu time spent up to now is 110.2 secs Computing kpt #: 132 total cpu time spent up to now is 111.5 secs Computing kpt #: 133 total cpu time spent up to now is 113.0 secs Computing kpt #: 134 total cpu time spent up to now is 115.2 secs Computing kpt #: 135 total cpu time spent up to now is 115.9 secs Computing kpt #: 136 total cpu time spent up to now is 116.8 secs Computing kpt #: 137 total cpu time spent up to now is 117.4 secs Computing kpt #: 138 total cpu time spent up to now is 117.8 secs Computing kpt #: 139 total cpu time spent up to now is 118.1 secs Computing kpt #: 140 total cpu time spent up to now is 118.5 secs Computing kpt #: 141 total cpu time spent up to now is 119.4 secs Computing kpt #: 142 total cpu time spent up to now is 120.0 secs Computing kpt #: 143 total cpu time spent up to now is 120.7 secs Computing kpt #: 144 total cpu time spent up to now is 121.2 secs Computing kpt #: 145 total cpu time spent up to now is 121.8 secs Computing kpt #: 146 total cpu time spent up to now is 122.3 secs Computing kpt #: 147 total cpu time spent up to now is 123.2 secs Computing kpt #: 148 total cpu time spent up to now is 124.1 secs Computing kpt #: 149 total cpu time spent up to now is 125.2 secs Computing kpt #: 150 total cpu time spent up to now is 126.0 secs Computing kpt #: 151 total cpu time spent up to now is 126.7 secs Computing kpt #: 152 total cpu time spent up to now is 127.6 secs Computing kpt #: 153 total cpu time spent up to now is 127.9 secs Computing kpt #: 154 total cpu time spent up to now is 128.2 secs Computing kpt #: 155 total cpu time spent up to now is 128.6 secs Computing kpt #: 156 total cpu time spent up to now is 129.0 secs Computing kpt #: 157 total cpu time spent up to now is 129.3 secs Computing kpt #: 158 total cpu time spent up to now is 129.7 secs Computing kpt #: 159 total cpu time spent up to now is 130.1 secs Computing kpt #: 160 total cpu time spent up to now is 130.6 secs Computing kpt #: 161 total cpu time spent up to now is 131.8 secs Computing kpt #: 162 total cpu time spent up to now is 132.7 secs Computing kpt #: 163 total cpu time spent up to now is 133.6 secs Computing kpt #: 164 total cpu time spent up to now is 134.6 secs Computing kpt #: 165 total cpu time spent up to now is 135.4 secs Computing kpt #: 166 total cpu time spent up to now is 136.0 secs Computing kpt #: 167 total cpu time spent up to now is 136.9 secs Computing kpt #: 168 total cpu time spent up to now is 138.7 secs Computing kpt #: 169 total cpu time spent up to now is 139.2 secs Computing kpt #: 170 total cpu time spent up to now is 139.8 secs Computing kpt #: 171 total cpu time spent up to now is 141.2 secs Computing kpt #: 172 total cpu time spent up to now is 142.3 secs Computing kpt #: 173 total cpu time spent up to now is 142.8 secs Computing kpt #: 174 total cpu time spent up to now is 143.5 secs Computing kpt #: 175 total cpu time spent up to now is 144.7 secs Computing kpt #: 176 total cpu time spent up to now is 145.1 secs Computing kpt #: 177 total cpu time spent up to now is 145.7 secs Computing kpt #: 178 total cpu time spent up to now is 146.7 secs Computing kpt #: 179 total cpu time spent up to now is 147.8 secs Computing kpt #: 180 total cpu time spent up to now is 148.1 secs Computing kpt #: 181 total cpu time spent up to now is 148.5 secs Computing kpt #: 182 total cpu time spent up to now is 148.8 secs Computing kpt #: 183 total cpu time spent up to now is 149.2 secs Computing kpt #: 184 total cpu time spent up to now is 149.5 secs Computing kpt #: 185 total cpu time spent up to now is 149.9 secs Computing kpt #: 186 total cpu time spent up to now is 150.2 secs Computing kpt #: 187 total cpu time spent up to now is 150.5 secs Computing kpt #: 188 total cpu time spent up to now is 150.8 secs Computing kpt #: 189 total cpu time spent up to now is 151.2 secs Computing kpt #: 190 total cpu time spent up to now is 151.6 secs Computing kpt #: 191 total cpu time spent up to now is 151.9 secs Computing kpt #: 192 total cpu time spent up to now is 153.4 secs Computing kpt #: 193 total cpu time spent up to now is 153.9 secs Computing kpt #: 194 total cpu time spent up to now is 154.3 secs Computing kpt #: 195 total cpu time spent up to now is 154.9 secs Computing kpt #: 196 total cpu time spent up to now is 156.5 secs Computing kpt #: 197 total cpu time spent up to now is 157.5 secs Computing kpt #: 198 total cpu time spent up to now is 157.8 secs Computing kpt #: 199 total cpu time spent up to now is 158.1 secs Computing kpt #: 200 total cpu time spent up to now is 158.4 secs Computing kpt #: 201 total cpu time spent up to now is 159.3 secs Computing kpt #: 202 total cpu time spent up to now is 160.2 secs Computing kpt #: 203 total cpu time spent up to now is 160.6 secs Computing kpt #: 204 total cpu time spent up to now is 161.0 secs Computing kpt #: 205 total cpu time spent up to now is 161.3 secs Computing kpt #: 206 total cpu time spent up to now is 162.0 secs Computing kpt #: 207 total cpu time spent up to now is 162.6 secs Computing kpt #: 208 total cpu time spent up to now is 163.2 secs Computing kpt #: 209 total cpu time spent up to now is 163.4 secs Computing kpt #: 210 total cpu time spent up to now is 165.7 secs Computing kpt #: 211 total cpu time spent up to now is 166.2 secs Computing kpt #: 212 total cpu time spent up to now is 166.8 secs Computing kpt #: 213 total cpu time spent up to now is 167.3 secs Computing kpt #: 214 total cpu time spent up to now is 168.5 secs Computing kpt #: 215 total cpu time spent up to now is 169.5 secs Computing kpt #: 216 total cpu time spent up to now is 170.2 secs Computing kpt #: 217 total cpu time spent up to now is 170.9 secs Computing kpt #: 218 total cpu time spent up to now is 171.3 secs Computing kpt #: 219 total cpu time spent up to now is 172.0 secs Computing kpt #: 220 total cpu time spent up to now is 172.4 secs Computing kpt #: 221 total cpu time spent up to now is 173.6 secs Computing kpt #: 222 total cpu time spent up to now is 173.9 secs Computing kpt #: 223 total cpu time spent up to now is 174.2 secs Computing kpt #: 224 total cpu time spent up to now is 174.5 secs Computing kpt #: 225 total cpu time spent up to now is 174.7 secs Computing kpt #: 226 total cpu time spent up to now is 175.0 secs Computing kpt #: 227 total cpu time spent up to now is 175.4 secs Computing kpt #: 228 total cpu time spent up to now is 175.7 secs Computing kpt #: 229 total cpu time spent up to now is 176.0 secs Computing kpt #: 230 total cpu time spent up to now is 176.4 secs Computing kpt #: 231 total cpu time spent up to now is 176.7 secs Computing kpt #: 232 total cpu time spent up to now is 177.4 secs Computing kpt #: 233 total cpu time spent up to now is 178.7 secs Computing kpt #: 234 total cpu time spent up to now is 180.4 secs Computing kpt #: 235 total cpu time spent up to now is 181.6 secs Computing kpt #: 236 total cpu time spent up to now is 182.3 secs Computing kpt #: 237 total cpu time spent up to now is 183.4 secs Computing kpt #: 238 total cpu time spent up to now is 184.5 secs Computing kpt #: 239 total cpu time spent up to now is 185.0 secs Computing kpt #: 240 total cpu time spent up to now is 185.9 secs Computing kpt #: 241 total cpu time spent up to now is 187.1 secs Computing kpt #: 242 total cpu time spent up to now is 188.0 secs Computing kpt #: 243 total cpu time spent up to now is 188.5 secs Computing kpt #: 244 total cpu time spent up to now is 188.8 secs Computing kpt #: 245 total cpu time spent up to now is 189.2 secs Computing kpt #: 246 total cpu time spent up to now is 189.5 secs Computing kpt #: 247 total cpu time spent up to now is 189.8 secs Computing kpt #: 248 total cpu time spent up to now is 190.2 secs Computing kpt #: 249 total cpu time spent up to now is 191.0 secs Computing kpt #: 250 total cpu time spent up to now is 191.4 secs Computing kpt #: 251 total cpu time spent up to now is 191.7 secs Computing kpt #: 252 total cpu time spent up to now is 192.1 secs Computing kpt #: 253 total cpu time spent up to now is 192.4 secs Computing kpt #: 254 total cpu time spent up to now is 192.8 secs Computing kpt #: 255 total cpu time spent up to now is 193.4 secs Computing kpt #: 256 total cpu time spent up to now is 193.8 secs Computing kpt #: 257 total cpu time spent up to now is 194.2 secs Computing kpt #: 258 total cpu time spent up to now is 194.6 secs Computing kpt #: 259 total cpu time spent up to now is 195.0 secs Computing kpt #: 260 total cpu time spent up to now is 195.4 secs Computing kpt #: 261 total cpu time spent up to now is 196.4 secs Computing kpt #: 262 total cpu time spent up to now is 197.8 secs Computing kpt #: 263 total cpu time spent up to now is 198.4 secs Computing kpt #: 264 total cpu time spent up to now is 198.9 secs Computing kpt #: 265 total cpu time spent up to now is 199.4 secs Computing kpt #: 266 total cpu time spent up to now is 200.0 secs Computing kpt #: 267 total cpu time spent up to now is 200.4 secs Computing kpt #: 268 total cpu time spent up to now is 200.8 secs Computing kpt #: 269 total cpu time spent up to now is 201.2 secs Computing kpt #: 270 total cpu time spent up to now is 201.5 secs Computing kpt #: 271 total cpu time spent up to now is 201.9 secs Computing kpt #: 272 total cpu time spent up to now is 202.3 secs Computing kpt #: 273 total cpu time spent up to now is 202.6 secs Computing kpt #: 274 total cpu time spent up to now is 203.0 secs Computing kpt #: 275 total cpu time spent up to now is 203.4 secs Computing kpt #: 276 total cpu time spent up to now is 203.7 secs Computing kpt #: 277 total cpu time spent up to now is 204.0 secs Computing kpt #: 278 total cpu time spent up to now is 205.0 secs Computing kpt #: 279 total cpu time spent up to now is 205.5 secs Computing kpt #: 280 total cpu time spent up to now is 206.7 secs Computing kpt #: 281 total cpu time spent up to now is 207.6 secs Computing kpt #: 282 total cpu time spent up to now is 208.4 secs Computing kpt #: 283 total cpu time spent up to now is 209.0 secs Computing kpt #: 284 total cpu time spent up to now is 210.9 secs Computing kpt #: 285 total cpu time spent up to now is 211.4 secs Computing kpt #: 286 total cpu time spent up to now is 212.0 secs Computing kpt #: 287 total cpu time spent up to now is 212.6 secs Computing kpt #: 288 total cpu time spent up to now is 213.4 secs Computing kpt #: 289 total cpu time spent up to now is 214.1 secs Computing kpt #: 290 total cpu time spent up to now is 215.8 secs Computing kpt #: 291 total cpu time spent up to now is 217.3 secs Computing kpt #: 292 total cpu time spent up to now is 218.7 secs Computing kpt #: 293 total cpu time spent up to now is 220.7 secs Computing kpt #: 294 total cpu time spent up to now is 222.3 secs Computing kpt #: 295 total cpu time spent up to now is 222.7 secs Computing kpt #: 296 total cpu time spent up to now is 223.0 secs Computing kpt #: 297 total cpu time spent up to now is 223.2 secs Computing kpt #: 298 total cpu time spent up to now is 223.5 secs Computing kpt #: 299 total cpu time spent up to now is 223.9 secs Computing kpt #: 300 total cpu time spent up to now is 224.3 secs Computing kpt #: 301 total cpu time spent up to now is 224.9 secs Computing kpt #: 302 total cpu time spent up to now is 225.8 secs Computing kpt #: 303 total cpu time spent up to now is 226.4 secs Computing kpt #: 304 total cpu time spent up to now is 227.7 secs Computing kpt #: 305 total cpu time spent up to now is 228.6 secs Computing kpt #: 306 total cpu time spent up to now is 230.4 secs Computing kpt #: 307 total cpu time spent up to now is 232.0 secs Computing kpt #: 308 total cpu time spent up to now is 232.9 secs Computing kpt #: 309 total cpu time spent up to now is 233.6 secs Computing kpt #: 310 total cpu time spent up to now is 234.5 secs Computing kpt #: 311 total cpu time spent up to now is 235.0 secs Computing kpt #: 312 total cpu time spent up to now is 235.4 secs Computing kpt #: 313 total cpu time spent up to now is 235.7 secs Computing kpt #: 314 total cpu time spent up to now is 236.0 secs Computing kpt #: 315 total cpu time spent up to now is 236.3 secs Computing kpt #: 316 total cpu time spent up to now is 236.6 secs Computing kpt #: 317 total cpu time spent up to now is 236.9 secs Computing kpt #: 318 total cpu time spent up to now is 237.3 secs Computing kpt #: 319 total cpu time spent up to now is 237.6 secs Computing kpt #: 320 total cpu time spent up to now is 238.2 secs Computing kpt #: 321 total cpu time spent up to now is 239.8 secs Computing kpt #: 322 total cpu time spent up to now is 240.4 secs Computing kpt #: 323 total cpu time spent up to now is 241.7 secs Computing kpt #: 324 total cpu time spent up to now is 242.7 secs Computing kpt #: 325 total cpu time spent up to now is 243.5 secs Computing kpt #: 326 total cpu time spent up to now is 246.8 secs Computing kpt #: 327 total cpu time spent up to now is 250.9 secs Computing kpt #: 328 total cpu time spent up to now is 253.1 secs Computing kpt #: 329 total cpu time spent up to now is 254.0 secs Computing kpt #: 330 total cpu time spent up to now is 255.6 secs Computing kpt #: 331 total cpu time spent up to now is 256.1 secs Computing kpt #: 332 total cpu time spent up to now is 256.5 secs Computing kpt #: 333 total cpu time spent up to now is 256.9 secs Computing kpt #: 334 total cpu time spent up to now is 257.4 secs Computing kpt #: 335 total cpu time spent up to now is 257.8 secs Computing kpt #: 336 total cpu time spent up to now is 259.2 secs Computing kpt #: 337 total cpu time spent up to now is 260.3 secs Computing kpt #: 338 total cpu time spent up to now is 261.7 secs Computing kpt #: 339 total cpu time spent up to now is 263.3 secs Computing kpt #: 340 total cpu time spent up to now is 264.5 secs Computing kpt #: 341 total cpu time spent up to now is 265.1 secs Computing kpt #: 342 total cpu time spent up to now is 266.0 secs Computing kpt #: 343 total cpu time spent up to now is 267.6 secs Computing kpt #: 344 total cpu time spent up to now is 268.6 secs Computing kpt #: 345 total cpu time spent up to now is 269.4 secs Computing kpt #: 346 total cpu time spent up to now is 270.5 secs Computing kpt #: 347 total cpu time spent up to now is 271.3 secs Computing kpt #: 348 total cpu time spent up to now is 271.8 secs Computing kpt #: 349 total cpu time spent up to now is 272.1 secs ethr = 6.25E-11, avg # of iterations = 29.9 total cpu time spent up to now is 272.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -6.4249 -6.4249 -4.6597 -4.6597 -0.4035 -0.4035 4.3106 4.3106 4.3484 4.3484 5.2336 5.2336 5.3013 5.3013 5.3263 5.3263 7.7527 7.7527 8.8506 8.8506 9.5562 9.5562 9.5737 9.5737 k = 0.0104 0.0060-0.0000 ( 1847 PWs) bands (ev): -6.4238 -6.4238 -4.6589 -4.6588 -0.4026 -0.4024 4.3042 4.3047 4.3428 4.3428 5.2279 5.2352 5.2933 5.3014 5.3221 5.3228 7.7612 7.7615 8.8569 8.8569 9.5558 9.5562 9.5742 9.5742 k = 0.0208 0.0120-0.0000 ( 1843 PWs) bands (ev): -6.4205 -6.4205 -4.6564 -4.6563 -0.3998 -0.3993 4.2822 4.2832 4.3297 4.3299 5.2161 5.2331 5.2727 5.2929 5.3131 5.3159 7.7867 7.7873 8.8754 8.8754 9.5515 9.5522 9.5795 9.5796 k = 0.0312 0.0180-0.0000 ( 1845 PWs) bands (ev): -6.4150 -6.4150 -4.6523 -4.6521 -0.3950 -0.3943 4.2406 4.2420 4.3144 4.3147 5.1936 5.2224 5.2419 5.2746 5.3057 5.3089 7.8277 7.8286 8.9052 8.9052 9.5408 9.5417 9.5923 9.5924 k = 0.0417 0.0241-0.0000 ( 1841 PWs) bands (ev): -6.4074 -6.4074 -4.6465 -4.6462 -0.3882 -0.3873 4.1807 4.1824 4.2973 4.2975 5.1542 5.1776 5.2278 5.2548 5.2986 5.3013 7.8824 7.8836 8.9448 8.9449 9.5258 9.5271 9.6116 9.6117 k = 0.0521 0.0301-0.0000 ( 1849 PWs) bands (ev): -6.3975 -6.3975 -4.6391 -4.6387 -0.3795 -0.3784 4.1054 4.1074 4.2772 4.2774 5.0966 5.1125 5.2184 5.2375 5.2903 5.2924 7.9483 7.9497 8.9923 8.9926 9.5082 9.5097 9.6364 9.6365 k = 0.0625 0.0361-0.0000 ( 1857 PWs) bands (ev): -6.3855 -6.3855 -4.6301 -4.6296 -0.3689 -0.3675 4.0174 4.0196 4.2540 4.2541 5.0238 5.0350 5.2073 5.2215 5.2802 5.2819 8.0221 8.0237 9.0458 9.0463 9.4903 9.4921 9.6666 9.6666 k = 0.0729 0.0421-0.0000 ( 1857 PWs) bands (ev): -6.3714 -6.3714 -4.6194 -4.6189 -0.3564 -0.3548 3.9187 3.9212 4.2276 4.2277 4.9389 4.9471 5.1942 5.2052 5.2683 5.2698 8.1004 8.1022 9.1033 9.1041 9.4748 9.4768 9.7017 9.7018 k = 0.0833 0.0481-0.0000 ( 1865 PWs) bands (ev): -6.3550 -6.3550 -4.6073 -4.6067 -0.3421 -0.3401 3.8113 3.8139 4.1983 4.1984 4.8441 4.8502 5.1789 5.1877 5.2546 5.2558 8.1787 8.1806 9.1626 9.1638 9.4648 9.4670 9.7412 9.7412 k = 0.0938 0.0541-0.0000 ( 1866 PWs) bands (ev): -6.3366 -6.3366 -4.5936 -4.5929 -0.3259 -0.3237 3.6967 3.6996 4.1664 4.1665 4.7412 4.7458 5.1614 5.1684 5.2390 5.2400 8.2524 8.2545 9.2221 9.2237 9.4642 9.4668 9.7848 9.7848 k = 0.1042 0.0601-0.0000 ( 1862 PWs) bands (ev): -6.3161 -6.3161 -4.5784 -4.5777 -0.3080 -0.3055 3.5766 3.5796 4.1321 4.1322 4.6316 4.6350 5.1415 5.1473 5.2216 5.2224 8.3161 8.3183 9.2805 9.2825 9.4776 9.4804 9.8320 9.8320 k = 0.1146 0.0662-0.0000 ( 1862 PWs) bands (ev): -6.2934 -6.2934 -4.5618 -4.5610 -0.2883 -0.2856 3.4522 3.4554 4.0959 4.0959 4.5164 4.5189 5.1192 5.1239 5.2024 5.2031 8.3651 8.3674 9.3366 9.3390 9.5088 9.5118 9.8818 9.8818 k = 0.1250 0.0722-0.0000 ( 1864 PWs) bands (ev): -6.2687 -6.2687 -4.5438 -4.5429 -0.2671 -0.2640 3.3246 3.3280 4.0579 4.0579 4.3968 4.3984 5.0944 5.0983 5.1816 5.1822 8.3960 8.3983 9.3897 9.3925 9.5608 9.5639 9.9335 9.9335 k = 0.1354 0.0782-0.0000 ( 1860 PWs) bands (ev): -6.2419 -6.2419 -4.5245 -4.5235 -0.2442 -0.2408 3.1948 3.1984 4.0185 4.0185 4.2735 4.2745 5.0671 5.0703 5.1592 5.1597 8.4079 8.4104 9.4395 9.4424 9.6335 9.6367 9.9862 9.9862 k = 0.1458 0.0842-0.0000 ( 1864 PWs) bands (ev): -6.2131 -6.2131 -4.5039 -4.5029 -0.2199 -0.2162 3.0636 3.0674 3.9779 3.9779 4.1474 4.1479 5.0372 5.0398 5.1354 5.1358 8.4026 8.4050 9.4853 9.4883 9.7245 9.7277 10.0389 10.0390 k = 0.1562 0.0902-0.0000 ( 1868 PWs) bands (ev): -6.1824 -6.1823 -4.4822 -4.4811 -0.1942 -0.1902 2.9319 2.9360 3.9361 3.9362 4.0192 4.0195 5.0047 5.0067 5.1103 5.1107 8.3826 8.3850 9.5267 9.5297 9.8294 9.8324 10.0905 10.0906 k = 0.1667 0.0962-0.0000 ( 1868 PWs) bands (ev): -6.1496 -6.1496 -4.4594 -4.4582 -0.1674 -0.1629 2.8004 2.8047 3.8822 3.8838 3.8996 3.9009 4.9695 4.9710 5.0841 5.0844 8.3517 8.3541 9.5632 9.5663 9.9416 9.9442 10.1397 10.1398 k = 0.1771 0.1022-0.0000 ( 1868 PWs) bands (ev): -6.1150 -6.1149 -4.4355 -4.4343 -0.1394 -0.1345 2.6697 2.6742 3.7557 3.7567 3.8532 3.8535 4.9315 4.9326 5.0570 5.0573 8.3126 8.3149 9.5944 9.5974 10.0481 10.0490 10.1853 10.1856 k = 0.1875 0.1083-0.0000 ( 1872 PWs) bands (ev): -6.0784 -6.0784 -4.4108 -4.4095 -0.1106 -0.1052 2.5405 2.5453 3.6237 3.6250 3.8104 3.8107 4.8908 4.8915 5.0291 5.0293 8.2676 8.2700 9.6192 9.6221 10.1043 10.1081 10.2267 10.2270 k = 0.1979 0.1143-0.0000 ( 1874 PWs) bands (ev): -6.0401 -6.0400 -4.3853 -4.3839 -0.0811 -0.0753 2.4133 2.4185 3.4913 3.4928 3.7679 3.7681 4.8473 4.8476 5.0006 5.0008 8.2187 8.2210 9.6365 9.6391 10.0872 10.0932 10.2628 10.2630 k = 0.2083 0.1203-0.0000 ( 1870 PWs) bands (ev): -5.9999 -5.9999 -4.3591 -4.3577 -0.0513 -0.0449 2.2890 2.2945 3.3588 3.3607 3.7257 3.7259 4.8010 4.8010 4.9717 4.9718 8.1672 8.1695 9.6447 9.6470 10.0456 10.0524 10.2925 10.2926 k = 0.2188 0.1263-0.0000 ( 1876 PWs) bands (ev): -5.9581 -5.9580 -4.3325 -4.3310 -0.0214 -0.0145 2.1681 2.1739 3.2267 3.2288 3.6839 3.6840 4.7517 4.7520 4.9425 4.9426 8.1141 8.1163 9.6418 9.6436 10.0005 10.0080 10.3153 10.3154 k = 0.2292 0.1323-0.0000 ( 1876 PWs) bands (ev): -5.9145 -5.9145 -4.3054 -4.3038 0.0081 0.0156 2.0513 2.0575 3.0952 3.0976 3.6426 3.6427 4.6997 4.7003 4.9131 4.9132 8.0602 8.0624 9.6265 9.6277 9.9582 9.9661 10.3314 10.3315 k = 0.2396 0.1383-0.0000 ( 1880 PWs) bands (ev): -5.8694 -5.8693 -4.2781 -4.2765 0.0367 0.0448 1.9394 1.9460 2.9647 2.9674 3.6020 3.6021 4.6451 4.6460 4.8838 4.8839 8.0061 8.0082 9.5983 9.5993 9.9209 9.9288 10.3411 10.3412 k = 0.2500 0.1443-0.0000 ( 1880 PWs) bands (ev): -5.8228 -5.8227 -4.2508 -4.2492 0.0639 0.0727 1.8332 1.8403 2.8354 2.8384 3.5622 3.5624 4.5880 4.5891 4.8547 4.8547 7.9523 7.9544 9.5588 9.5597 9.8882 9.8958 10.3449 10.3450 k = 0.2604 0.1504-0.0000 ( 1876 PWs) bands (ev): -5.7747 -5.7746 -4.2237 -4.2219 0.0889 0.0984 1.7338 1.7414 2.7076 2.7109 3.5234 3.5235 4.5286 4.5299 4.8259 4.8259 7.8993 7.9013 9.5110 9.5121 9.8586 9.8656 10.3434 10.3435 k = 0.2708 0.1564-0.0000 ( 1872 PWs) bands (ev): -5.7253 -5.7252 -4.1969 -4.1951 0.1109 0.1211 1.6422 1.6502 2.5816 2.5852 3.4856 3.4857 4.4668 4.4684 4.7974 4.7975 7.8471 7.8491 9.4580 9.4593 9.8304 9.8366 10.3375 10.3376 k = 0.2812 0.1624-0.0000 ( 1876 PWs) bands (ev): -5.6746 -5.6745 -4.1706 -4.1688 0.1290 0.1399 1.5595 1.5679 2.4576 2.4616 3.4489 3.4491 4.4030 4.4047 4.7696 4.7696 7.7961 7.7980 9.4023 9.4038 9.8025 9.8079 10.3278 10.3279 k = 0.2917 0.1684-0.0000 ( 1874 PWs) bands (ev): -5.6228 -5.6226 -4.1452 -4.1433 0.1422 0.1537 1.4869 1.4955 2.3359 2.3403 3.4135 3.4136 4.3373 4.3392 4.7424 4.7424 7.7464 7.7482 9.3459 9.3475 9.7745 9.7791 10.3152 10.3153 k = 0.3021 0.1744-0.0000 ( 1874 PWs) bands (ev): -5.5700 -5.5698 -4.1208 -4.1189 0.1496 0.1617 1.4255 1.4342 2.2169 2.2218 3.3794 3.3795 4.2699 4.2719 4.7159 4.7159 7.6984 7.7001 9.2899 9.2917 9.7462 9.7501 10.3003 10.3003 k = 0.3125 0.1804-0.0000 ( 1876 PWs) bands (ev): -5.5163 -5.5161 -4.0976 -4.0957 0.1506 0.1630 1.3760 1.3845 2.1009 2.1064 3.3466 3.3468 4.2010 4.2032 4.6903 4.6903 7.6519 7.6535 9.2354 9.2371 9.7178 9.7211 10.2837 10.2837 k = 0.3229 0.1864-0.0000 ( 1880 PWs) bands (ev): -5.4619 -5.4617 -4.0760 -4.0741 0.1447 0.1572 1.3388 1.3468 1.9886 1.9948 3.3153 3.3155 4.1309 4.1332 4.6656 4.6656 7.6073 7.6088 9.1828 9.1846 9.6896 9.6924 10.2659 10.2659 k = 0.3333 0.1925-0.0000 ( 1880 PWs) bands (ev): -5.4070 -5.4068 -4.0562 -4.0542 0.1321 0.1446 1.3134 1.3203 1.8806 1.8877 3.2856 3.2857 4.0599 4.0623 4.6420 4.6420 7.5647 7.5661 9.1327 9.1346 9.6621 9.6644 10.2475 10.2475 k = 0.3438 0.1985-0.0000 ( 1880 PWs) bands (ev): -5.3518 -5.3516 -4.0384 -4.0364 0.1136 0.1257 1.2983 1.3036 1.7780 1.7864 3.2573 3.2575 3.9883 3.9908 4.6194 4.6194 7.5240 7.5254 9.0853 9.0871 9.6353 9.6372 10.2288 10.2288 k = 0.3542 0.2045-0.0000 ( 1880 PWs) bands (ev): -5.2965 -5.2962 -4.0228 -4.0208 0.0904 0.1020 1.2905 1.2936 1.6828 1.6931 3.2307 3.2309 3.9164 3.9191 4.5980 4.5980 7.4856 7.4869 9.0408 9.0426 9.6095 9.6112 10.2101 10.2101 k = 0.3646 0.2105-0.0000 ( 1880 PWs) bands (ev): -5.2413 -5.2410 -4.0097 -4.0077 0.0639 0.0748 1.2849 1.2850 1.5991 1.6119 3.2058 3.2059 3.8447 3.8474 4.5779 4.5779 7.4494 7.4506 8.9993 9.0010 9.5850 9.5864 10.1919 10.1919 k = 0.3750 0.2165-0.0000 ( 1884 PWs) bands (ev): -5.1866 -5.1863 -3.9991 -3.9972 0.0355 0.0457 1.2689 1.2725 1.5346 1.5503 3.1825 3.1827 3.7736 3.7764 4.5590 4.5590 7.4154 7.4165 8.9610 8.9626 9.5620 9.5631 10.1742 10.1742 k = 0.3854 0.2225-0.0000 ( 1880 PWs) bands (ev): -5.1327 -5.1324 -3.9912 -3.9893 0.0068 0.0162 1.2359 1.2417 1.4995 1.5165 3.1610 3.1612 3.7036 3.7064 4.5414 4.5414 7.3839 7.3849 8.9258 8.9273 9.5404 9.5414 10.1574 10.1574 k = 0.3958 0.2285-0.0000 ( 1884 PWs) bands (ev): -5.0800 -5.0796 -3.9860 -3.9842 -0.0210 -0.0125 1.1850 1.1905 1.4946 1.5106 3.1412 3.1414 3.6353 3.6380 4.5253 4.5253 7.3548 7.3557 8.8937 8.8951 9.5204 9.5212 10.1414 10.1414 k = 0.4062 0.2345-0.0000 ( 1882 PWs) bands (ev): -5.0289 -5.0285 -3.9835 -3.9818 -0.0470 -0.0393 1.1239 1.1282 1.5095 1.5235 3.1233 3.1234 3.5692 3.5719 4.5105 4.5105 7.3283 7.3291 8.8649 8.8662 9.5023 9.5029 10.1267 10.1267 k = 0.4167 0.2406-0.0000 ( 1884 PWs) bands (ev): -4.9799 -4.9796 -3.9835 -3.9819 -0.0704 -0.0635 1.0603 1.0635 1.5347 1.5466 3.1071 3.1073 3.5061 3.5087 4.4972 4.4972 7.3044 7.3051 8.8391 8.8403 9.4859 9.4864 10.1132 10.1132 k = 0.4271 0.2466-0.0000 ( 1884 PWs) bands (ev): -4.9338 -4.9334 -3.9858 -3.9843 -0.0908 -0.0847 0.9988 1.0011 1.5646 1.5748 3.0928 3.0930 3.4468 3.4492 4.4854 4.4854 7.2832 7.2839 8.8165 8.8176 9.4713 9.4717 10.1009 10.1009 k = 0.4375 0.2526-0.0000 ( 1888 PWs) bands (ev): -4.8911 -4.8908 -3.9898 -3.9885 -0.1080 -0.1027 0.9420 0.9436 1.5960 1.6046 3.0804 3.0806 3.3922 3.3944 4.4751 4.4751 7.2647 7.2653 8.7970 8.7979 9.4586 9.4589 10.0903 10.0903 k = 0.4479 0.2586-0.0000 ( 1892 PWs) bands (ev): -4.8527 -4.8523 -3.9951 -3.9940 -0.1218 -0.1174 0.8914 0.8925 1.6266 1.6337 3.0699 3.0701 3.3433 3.3453 4.4664 4.4664 7.2489 7.2494 8.7805 8.7812 9.4478 9.4480 10.0811 10.0811 k = 0.4583 0.2646-0.0000 ( 1892 PWs) bands (ev): -4.8194 -4.8191 -4.0010 -4.0001 -0.1325 -0.1289 0.8484 0.8492 1.6545 1.6602 3.0612 3.0614 3.3012 3.3029 4.4592 4.4592 7.2360 7.2364 8.7671 8.7677 9.4389 9.4391 10.0736 10.0736 k = 0.4688 0.2706-0.0000 ( 1892 PWs) bands (ev): -4.7921 -4.7919 -4.0068 -4.0060 -0.1402 -0.1375 0.8139 0.8144 1.6783 1.6826 3.0545 3.0547 3.2670 3.2684 4.4536 4.4536 7.2260 7.2263 8.7567 8.7572 9.4320 9.4322 10.0677 10.0677 k = 0.4792 0.2766-0.0000 ( 1896 PWs) bands (ev): -4.7718 -4.7717 -4.0116 -4.0110 -0.1453 -0.1435 0.7887 0.7889 1.6966 1.6994 3.0497 3.0498 3.2418 3.2427 4.4496 4.4496 7.2188 7.2190 8.7494 8.7497 9.4271 9.4272 10.0633 10.0633 k = 0.4896 0.2827-0.0000 ( 1906 PWs) bands (ev): -4.7593 -4.7592 -4.0147 -4.0144 -0.1480 -0.1471 0.7733 0.7734 1.7083 1.7097 3.0468 3.0469 3.2264 3.2269 4.4472 4.4472 7.2144 7.2145 8.7449 8.7450 9.4241 9.4241 10.0607 10.0607 k = 0.5000 0.2887-0.0000 ( 1902 PWs) bands (ev): -4.7550 -4.7550 -4.0157 -4.0157 -0.1486 -0.1486 0.7681 0.7681 1.7127 1.7127 3.0459 3.0459 3.2213 3.2213 4.4464 4.4464 7.2131 7.2131 8.7435 8.7435 9.4231 9.4231 10.0598 10.0598 k = 0.5000 0.2887-0.0000 ( 1902 PWs) bands (ev): -4.7550 -4.7550 -4.0157 -4.0157 -0.1486 -0.1486 0.7681 0.7681 1.7127 1.7127 3.0459 3.0459 3.2213 3.2213 4.4464 4.4464 7.2131 7.2131 8.7435 8.7435 9.4231 9.4231 10.0598 10.0598 k = 0.4940 0.2990-0.0000 ( 1906 PWs) bands (ev): -4.7542 -4.7541 -4.0157 -4.0156 -0.1475 -0.1475 0.7685 0.7686 1.7131 1.7137 3.0386 3.0393 3.2209 3.2210 4.4397 4.4397 7.2237 7.2239 8.7431 8.7449 9.4205 9.4212 10.0686 10.0704 k = 0.4881 0.3093-0.0000 ( 1902 PWs) bands (ev): -4.7516 -4.7516 -4.0154 -4.0153 -0.1440 -0.1439 0.7698 0.7700 1.7148 1.7160 3.0176 3.0192 3.2197 3.2199 4.4199 4.4200 7.2555 7.2560 8.7421 8.7457 9.4162 9.4178 10.0953 10.0988 k = 0.4821 0.3196-0.0000 ( 1900 PWs) bands (ev): -4.7473 -4.7473 -4.0150 -4.0148 -0.1382 -0.1381 0.7719 0.7722 1.7177 1.7196 2.9839 2.9862 3.2177 3.2180 4.3875 4.3877 7.3078 7.3085 8.7367 8.7419 9.4174 9.4199 10.1359 10.1409 k = 0.4762 0.3299-0.0000 ( 1900 PWs) bands (ev): -4.7414 -4.7413 -4.0144 -4.0142 -0.1301 -0.1299 0.7749 0.7752 1.7218 1.7243 2.9385 2.9416 3.2149 3.2152 4.3436 4.3438 7.3796 7.3805 8.7218 8.7283 9.4329 9.4362 10.1867 10.1930 k = 0.4702 0.3402-0.0000 ( 1900 PWs) bands (ev): -4.7337 -4.7336 -4.0137 -4.0134 -0.1196 -0.1195 0.7786 0.7790 1.7268 1.7301 2.8830 2.8870 3.2112 3.2116 4.2891 4.2894 7.4695 7.4705 8.6936 8.7008 9.4694 9.4731 10.2440 10.2513 k = 0.4643 0.3505-0.0000 ( 1892 PWs) bands (ev): -4.7244 -4.7243 -4.0129 -4.0126 -0.1069 -0.1067 0.7830 0.7835 1.7325 1.7366 2.8192 2.8241 3.2066 3.2071 4.2255 4.2257 7.5761 7.5773 8.6512 8.6586 9.5295 9.5332 10.3053 10.3134 k = 0.4583 0.3608-0.0000 ( 1888 PWs) bands (ev): -4.7134 -4.7133 -4.0122 -4.0118 -0.0918 -0.0916 0.7879 0.7886 1.7385 1.7435 2.7491 2.7550 3.2009 3.2015 4.1540 4.1543 7.6975 7.6989 8.5964 8.6037 9.6120 9.6154 10.3686 10.3775 k = 0.4524 0.3712-0.0000 ( 1888 PWs) bands (ev): -4.7009 -4.7007 -4.0115 -4.0111 -0.0745 -0.0742 0.7933 0.7941 1.7442 1.7503 2.6747 2.6817 3.1941 3.1947 4.0762 4.0763 7.8321 7.8337 8.5322 8.5391 9.7139 9.7168 10.4330 10.4426 k = 0.4464 0.3815-0.0000 ( 1888 PWs) bands (ev): -4.6867 -4.6865 -4.0110 -4.0106 -0.0549 -0.0546 0.7991 0.7999 1.7490 1.7562 2.5982 2.6064 3.1861 3.1867 3.9933 3.9934 7.9789 7.9806 8.4616 8.4680 9.8321 9.8345 10.4974 10.5075 k = 0.4405 0.3918-0.0000 ( 1888 PWs) bands (ev): -4.6710 -4.6708 -4.0108 -4.0103 -0.0331 -0.0327 0.8050 0.8059 1.7515 1.7602 2.5221 2.5317 3.1767 3.1774 3.9067 3.9067 8.1365 8.1382 8.3872 8.3930 9.9637 9.9655 10.5614 10.5721 k = 0.4345 0.4021-0.0000 ( 1888 PWs) bands (ev): -4.6538 -4.6536 -4.0109 -4.0103 -0.0090 -0.0086 0.8108 0.8119 1.7504 1.7606 2.4492 2.4604 3.1658 3.1665 3.8176 3.8178 8.3035 8.3055 8.3108 8.3162 10.1063 10.1074 10.6248 10.6359 k = 0.4286 0.4124-0.0000 ( 1888 PWs) bands (ev): -4.6352 -4.6349 -4.0115 -4.0109 0.0172 0.0177 0.8164 0.8176 1.7436 1.7552 2.3828 2.3955 3.1533 3.1539 3.7272 3.7275 8.2341 8.2389 8.4789 8.4810 10.2576 10.2580 10.6876 10.6992 k = 0.4226 0.4227-0.0000 ( 1888 PWs) bands (ev): -4.6152 -4.6149 -4.0127 -4.0120 0.0456 0.0462 0.8215 0.8228 1.7286 1.7416 2.3265 2.3405 3.1390 3.1396 3.6366 3.6372 8.1581 8.1625 8.6618 8.6640 10.4152 10.4156 10.7495 10.7616 k = 0.4167 0.4330-0.0000 ( 1884 PWs) bands (ev): -4.5938 -4.5935 -4.0146 -4.0139 0.0761 0.0767 0.8257 0.8273 1.7035 1.7172 2.2835 2.2984 3.1228 3.1233 3.5468 3.5477 8.0840 8.0879 8.8512 8.8535 10.5771 10.5785 10.8111 10.8240 k = 0.4107 0.4433-0.0000 ( 1881 PWs) bands (ev): -4.5711 -4.5708 -4.0175 -4.0167 0.1086 0.1094 0.8289 0.8306 1.6671 1.6809 2.2558 2.2709 3.1045 3.1049 3.4590 3.4603 8.0124 8.0159 9.0462 9.0486 10.7405 10.7436 10.8730 10.8873 k = 0.4048 0.4536-0.0000 ( 1875 PWs) bands (ev): -4.5473 -4.5469 -4.0213 -4.0205 0.1432 0.1441 0.8307 0.8326 1.6205 1.6337 2.2433 2.2578 3.0840 3.0841 3.3739 3.3757 7.9441 7.9472 9.2463 9.2489 10.8956 10.9021 10.9421 10.9594 k = 0.3988 0.4639-0.0000 ( 1877 PWs) bands (ev): -4.5223 -4.5219 -4.0264 -4.0255 0.1796 0.1807 0.8307 0.8327 1.5659 1.5782 2.2440 2.2575 3.0610 3.0612 3.2925 3.2950 7.8796 7.8823 9.4505 9.4533 10.9869 10.9923 11.0824 11.0875 k = 0.3929 0.4743-0.0000 ( 1877 PWs) bands (ev): -4.4963 -4.4958 -4.0328 -4.0319 0.2179 0.2191 0.8285 0.8308 1.5065 1.5175 2.2552 2.2677 3.0352 3.0360 3.2157 3.2189 7.8194 7.8217 9.6582 9.6612 11.0484 11.0570 11.2413 11.2427 k = 0.3869 0.4846-0.0000 ( 1881 PWs) bands (ev): -4.4693 -4.4688 -4.0407 -4.0398 0.2579 0.2592 0.8238 0.8263 1.4448 1.4546 2.2746 2.2860 3.0066 3.0082 3.1442 3.1485 7.7639 7.7660 9.8685 9.8718 11.1083 11.1179 11.3930 11.3931 k = 0.3810 0.4949-0.0000 ( 1885 PWs) bands (ev): -4.4415 -4.4410 -4.0503 -4.0494 0.2994 0.3010 0.8162 0.8190 1.3834 1.3920 2.3005 2.3109 2.9753 2.9777 3.0787 3.0842 7.7135 7.7153 10.0806 10.0842 11.1678 11.1780 11.5317 11.5324 k = 0.3750 0.5052-0.0000 ( 1885 PWs) bands (ev): -4.4130 -4.4125 -4.0618 -4.0609 0.3422 0.3441 0.8055 0.8085 1.3240 1.3315 2.3314 2.3409 2.9412 2.9446 3.0200 3.0267 7.6686 7.6701 10.2934 10.2974 11.2275 11.2380 11.6536 11.6548 k = 0.3690 0.5155-0.0000 ( 1883 PWs) bands (ev): -4.3840 -4.3833 -4.0753 -4.0743 0.3861 0.3883 0.7915 0.7948 1.2682 1.2746 2.3666 2.3753 2.9050 2.9088 2.9685 2.9760 7.6293 7.6305 10.5057 10.5101 11.2872 11.2980 11.7550 11.7563 k = 0.3631 0.5258-0.0000 ( 1881 PWs) bands (ev): -4.3544 -4.3537 -4.0909 -4.0899 0.4306 0.4332 0.7740 0.7775 1.2173 1.2227 2.4052 2.4133 2.8671 2.8701 2.9248 2.9318 7.5959 7.5969 10.7155 10.7206 11.3470 11.3582 11.8328 11.8340 k = 0.3571 0.5361-0.0000 ( 1883 PWs) bands (ev): -4.3245 -4.3238 -4.1088 -4.1078 0.4752 0.4783 0.7529 0.7567 1.1726 1.1770 2.4469 2.4544 2.8278 2.8288 2.8891 2.8944 7.5685 7.5692 10.9204 10.9262 11.4063 11.4181 11.8850 11.8855 k = 0.3512 0.5464-0.0000 ( 1883 PWs) bands (ev): -4.2945 -4.2937 -4.1290 -4.1281 0.5192 0.5229 0.7286 0.7326 1.1353 1.1387 2.4912 2.4982 2.7848 2.7863 2.8616 2.8648 7.5471 7.5477 11.1166 11.1233 11.4651 11.4776 11.8489 11.8536 k = 0.3452 0.5567-0.0000 ( 1893 PWs) bands (ev): -4.2645 -4.2636 -4.1518 -4.1508 0.5614 0.5660 0.7012 0.7053 1.1069 1.1092 2.5380 2.5446 2.7383 2.7417 2.8422 2.8438 7.5319 7.5322 11.2963 11.3040 11.5224 11.5363 11.7734 11.7783 k = 0.3393 0.5670-0.0000 ( 1901 PWs) bands (ev): -4.2346 -4.2337 -4.1771 -4.1762 0.6004 0.6062 0.6714 0.6753 1.0890 1.0902 2.5869 2.5932 2.6895 2.6942 2.8308 2.8314 7.5227 7.5229 11.4437 11.4513 11.5756 11.5921 11.6936 11.7009 k = 0.3333 0.5774-0.0000 ( 1905 PWs) bands (ev): -4.2065 -4.2046 -4.2037 -4.2037 0.6278 0.6387 0.6469 0.6469 1.0831 1.0831 2.6337 2.6426 2.6426 2.6452 2.8272 2.8272 7.5198 7.5198 11.5139 11.5139 11.6104 11.6374 11.6375 11.6461 k = 0.3333 0.5774-0.0000 ( 1905 PWs) bands (ev): -4.2065 -4.2046 -4.2037 -4.2037 0.6278 0.6387 0.6469 0.6469 1.0831 1.0831 2.6337 2.6426 2.6426 2.6452 2.8272 2.8272 7.5198 7.5198 11.5139 11.5139 11.6104 11.6374 11.6375 11.6461 k = 0.3273 0.5669-0.0000 ( 1897 PWs) bands (ev): -4.2363 -4.2354 -4.1756 -4.1746 0.6010 0.6078 0.6695 0.6747 1.0896 1.0907 2.5838 2.5904 2.6922 2.6974 2.8310 2.8312 7.5229 7.5230 11.4595 11.4622 11.5902 11.6096 11.6533 11.6716 k = 0.3212 0.5564-0.0000 ( 1893 PWs) bands (ev): -4.2702 -4.2693 -4.1470 -4.1459 0.5655 0.5721 0.6944 0.7006 1.1102 1.1121 2.5279 2.5348 2.7476 2.7527 2.8423 2.8426 7.5322 7.5324 11.3671 11.3687 11.5478 11.5623 11.6416 11.6585 k = 0.3152 0.5459-0.0000 ( 1893 PWs) bands (ev): -4.3068 -4.3059 -4.1193 -4.1182 0.5290 0.5359 0.7155 0.7221 1.1439 1.1463 2.4702 2.4774 2.8043 2.8090 2.8609 2.8613 7.5475 7.5478 11.2669 11.2679 11.4922 11.5041 11.5935 11.6063 k = 0.3091 0.5354-0.0000 ( 1897 PWs) bands (ev): -4.3461 -4.3452 -4.0929 -4.0917 0.4927 0.4998 0.7344 0.7411 1.1887 1.1913 2.4112 2.4187 2.8604 2.8641 2.8884 2.8888 7.5685 7.5690 11.1645 11.1651 11.4311 11.4417 11.5246 11.5345 k = 0.3030 0.5249-0.0000 ( 1901 PWs) bands (ev): -4.3879 -4.3871 -4.0679 -4.0666 0.4573 0.4647 0.7533 0.7598 1.2423 1.2449 2.3510 2.3588 2.9064 2.9072 2.9327 2.9359 7.5952 7.5958 11.0618 11.0623 11.3678 11.3775 11.4455 11.4534 k = 0.2970 0.5144-0.0000 ( 1905 PWs) bands (ev): -4.4321 -4.4313 -4.0447 -4.0433 0.4233 0.4311 0.7739 0.7802 1.3026 1.3052 2.2901 2.2982 2.9445 2.9445 2.9915 2.9954 7.6276 7.6283 10.9595 10.9599 11.3036 11.3130 11.3606 11.3672 k = 0.2909 0.5039-0.0000 ( 1905 PWs) bands (ev): -4.4787 -4.4779 -4.0233 -4.0218 0.3913 0.3995 0.7975 0.8035 1.3682 1.3708 2.2288 2.2372 2.9849 2.9850 3.0540 3.0579 7.6654 7.6661 10.8583 10.8586 11.2392 11.2485 11.2731 11.2786 k = 0.2848 0.4934-0.0000 ( 1897 PWs) bands (ev): -4.5273 -4.5266 -4.0040 -4.0025 0.3619 0.3705 0.8251 0.8308 1.4381 1.4405 2.1674 2.1761 3.0291 3.0293 3.1182 3.1220 7.7084 7.7091 10.7588 10.7590 11.1725 11.1816 11.1872 11.1922 k = 0.2788 0.4829-0.0000 ( 1889 PWs) bands (ev): -4.5780 -4.5773 -3.9871 -3.9855 0.3355 0.3444 0.8572 0.8625 1.5114 1.5137 2.1063 2.1153 3.0771 3.0772 3.1837 3.1874 7.7562 7.7569 10.6612 10.6614 11.0900 11.0960 11.1174 11.1248 k = 0.2727 0.4724-0.0000 ( 1885 PWs) bands (ev): -4.6304 -4.6298 -3.9727 -3.9710 0.3123 0.3216 0.8941 0.8991 1.5876 1.5899 2.0460 2.0552 3.1285 3.1286 3.2502 3.2537 7.8086 7.8094 10.5653 10.5655 11.0009 11.0061 11.0554 11.0633 k = 0.2667 0.4619-0.0000 ( 1881 PWs) bands (ev): -4.6844 -4.6838 -3.9609 -3.9592 0.2925 0.3023 0.9359 0.9407 1.6662 1.6685 1.9868 1.9963 3.1830 3.1831 3.3176 3.3210 7.8655 7.8663 10.4716 10.4718 10.9120 10.9168 10.9956 11.0036 k = 0.2606 0.4514-0.0000 ( 1881 PWs) bands (ev): -4.7398 -4.7392 -3.9519 -3.9501 0.2764 0.2866 0.9828 0.9872 1.7469 1.7492 1.9294 1.9390 3.2404 3.2405 3.3857 3.3890 7.9265 7.9273 10.3804 10.3806 10.8241 10.8286 10.9376 10.9458 k = 0.2545 0.4409-0.0000 ( 1873 PWs) bands (ev): -4.7964 -4.7959 -3.9458 -3.9439 0.2638 0.2745 1.0347 1.0389 1.8279 1.8319 1.8757 1.8839 3.3002 3.3003 3.4544 3.4576 7.9914 7.9921 10.2919 10.2921 10.7378 10.7422 10.8818 10.8901 k = 0.2485 0.4304-0.0000 ( 1871 PWs) bands (ev): -4.8539 -4.8535 -3.9426 -3.9407 0.2546 0.2658 1.0915 1.0955 1.8192 1.8313 1.9161 1.9164 3.3623 3.3623 3.5236 3.5267 8.0599 8.0606 10.2058 10.2060 10.6535 10.6577 10.8280 10.8365 k = 0.2424 0.4199-0.0000 ( 1869 PWs) bands (ev): -4.9123 -4.9118 -3.9424 -3.9405 0.2486 0.2603 1.1532 1.1569 1.7704 1.7823 2.0014 2.0023 3.4264 3.4264 3.5931 3.5961 8.1316 8.1323 10.1227 10.1230 10.5713 10.5755 10.7765 10.7851 k = 0.2364 0.4094-0.0000 ( 1873 PWs) bands (ev): -4.9712 -4.9708 -3.9452 -3.9432 0.2453 0.2575 1.2195 1.2230 1.7252 1.7373 2.0886 2.0896 3.4921 3.4921 3.6628 3.6657 8.2063 8.2069 10.0426 10.0429 10.4917 10.4959 10.7271 10.7359 k = 0.2303 0.3989-0.0000 ( 1881 PWs) bands (ev): -5.0305 -5.0301 -3.9508 -3.9488 0.2442 0.2568 1.2905 1.2938 1.6847 1.6971 2.1770 2.1779 3.5594 3.5594 3.7325 3.7353 8.2836 8.2842 9.9655 9.9658 10.4148 10.4190 10.6802 10.6892 k = 0.2242 0.3884-0.0000 ( 1877 PWs) bands (ev): -5.0900 -5.0896 -3.9592 -3.9572 0.2446 0.2575 1.3659 1.3689 1.6498 1.6626 2.2665 2.2674 3.6278 3.6279 3.8021 3.8048 8.3631 8.3635 9.8917 9.8921 10.3412 10.3454 10.6358 10.6449 k = 0.2182 0.3779-0.0000 ( 1881 PWs) bands (ev): -5.1495 -5.1492 -3.9703 -3.9683 0.2456 0.2589 1.4455 1.4483 1.6216 1.6346 2.3569 2.3576 3.6973 3.6974 3.8714 3.8741 8.4441 8.4444 9.8212 9.8216 10.2711 10.2754 10.5935 10.6029 k = 0.2121 0.3674-0.0000 ( 1875 PWs) bands (ev): -5.2089 -5.2086 -3.9840 -3.9819 0.2464 0.2599 1.5292 1.5318 1.6010 1.6142 2.4480 2.4486 3.7676 3.7677 3.9404 3.9429 8.5262 8.5265 9.7542 9.7546 10.2050 10.2095 10.5534 10.5630 k = 0.2061 0.3569-0.0000 ( 1871 PWs) bands (ev): -5.2679 -5.2677 -4.0000 -3.9979 0.2460 0.2597 1.5889 1.6022 1.6168 1.6193 2.5396 2.5401 3.8385 3.8386 4.0087 4.0112 8.6086 8.6086 9.6909 9.6914 10.1435 10.1482 10.5148 10.5246 k = 0.2000 0.3464-0.0000 ( 1867 PWs) bands (ev): -5.3266 -5.3263 -4.0182 -4.0161 0.2436 0.2572 1.5862 1.5995 1.7081 1.7104 2.6316 2.6319 3.9097 3.9098 4.0763 4.0787 8.6900 8.6901 9.6310 9.6315 10.0873 10.0922 10.4775 10.4873 k = 0.1939 0.3359-0.0000 ( 1869 PWs) bands (ev): -5.3846 -5.3843 -4.0383 -4.0363 0.2384 0.2519 1.5936 1.6067 1.8030 1.8051 2.7237 2.7240 3.9810 3.9812 4.1430 4.1453 8.7693 8.7696 9.5747 9.5753 10.0374 10.0425 10.4405 10.4503 k = 0.1879 0.3254-0.0000 ( 1873 PWs) bands (ev): -5.4419 -5.4417 -4.0602 -4.0582 0.2299 0.2430 1.6115 1.6243 1.9012 1.9031 2.8159 2.8161 4.0523 4.0524 4.2086 4.2108 8.8448 8.8454 9.5221 9.5228 9.9951 10.0004 10.4032 10.4129 k = 0.1818 0.3149-0.0000 ( 1879 PWs) bands (ev): -5.4983 -5.4981 -4.0836 -4.0817 0.2177 0.2305 1.6400 1.6524 2.0026 2.0043 2.9080 2.9080 4.1232 4.1234 4.2730 4.2752 8.9146 8.9154 9.4733 9.4740 9.9621 9.9676 10.3645 10.3739 k = 0.1758 0.3044-0.0000 ( 1873 PWs) bands (ev): -5.5537 -5.5536 -4.1083 -4.1064 0.2020 0.2141 1.6790 1.6908 2.1070 2.1085 2.9997 2.9998 4.1936 4.1938 4.3361 4.3382 8.9761 8.9770 9.4291 9.4298 9.9405 9.9461 10.3242 10.3329 k = 0.1697 0.2939-0.0000 ( 1873 PWs) bands (ev): -5.6081 -5.6080 -4.1341 -4.1322 0.1827 0.1942 1.7281 1.7393 2.2141 2.2154 3.0909 3.0911 4.2632 4.2635 4.3977 4.3997 9.0264 9.0274 9.3886 9.3893 9.9322 9.9380 10.2812 10.2893 k = 0.1636 0.2834-0.0000 ( 1873 PWs) bands (ev): -5.6613 -5.6612 -4.1607 -4.1589 0.1603 0.1711 1.7867 1.7974 2.3237 2.3247 3.1814 3.1818 4.3319 4.3321 4.4577 4.4596 9.0633 9.0643 9.3523 9.3531 9.9390 9.9448 10.2358 10.2430 k = 0.1576 0.2729-0.0000 ( 1873 PWs) bands (ev): -5.7132 -5.7131 -4.1880 -4.1862 0.1352 0.1454 1.8543 1.8642 2.4355 2.4364 3.2712 3.2718 4.3994 4.3996 4.5160 4.5177 9.0855 9.0863 9.3202 9.3210 9.9613 9.9669 10.1880 10.1943 k = 0.1515 0.2624-0.0000 ( 1873 PWs) bands (ev): -5.7637 -5.7636 -4.2157 -4.2140 0.1080 0.1174 1.9299 1.9392 2.5493 2.5500 3.3601 3.3608 4.4654 4.4657 4.5724 4.5740 9.0933 9.0939 9.2923 9.2932 9.9975 10.0028 10.1383 10.1438 k = 0.1455 0.2519-0.0000 ( 1869 PWs) bands (ev): -5.8128 -5.8127 -4.2437 -4.2420 0.0791 0.0878 2.0130 2.0217 2.6648 2.6653 3.4480 3.4488 4.5299 4.5302 4.6270 4.6284 9.0884 9.0886 9.2689 9.2698 10.0445 10.0495 10.0871 10.0918 k = 0.1394 0.2414-0.0000 ( 1869 PWs) bands (ev): -5.8604 -5.8603 -4.2717 -4.2700 0.0490 0.0571 2.1027 2.1108 2.7815 2.7818 3.5347 3.5357 4.5925 4.5928 4.6796 4.6809 9.0728 9.0730 9.2498 9.2508 10.0348 10.0389 10.0982 10.1027 k = 0.1333 0.2309-0.0000 ( 1873 PWs) bands (ev): -5.9063 -5.9063 -4.2996 -4.2980 0.0182 0.0256 2.1984 2.2060 2.8992 2.8992 3.6203 3.6214 4.6530 4.6533 4.7301 4.7313 9.0488 9.0493 9.2352 9.2361 9.9818 9.9853 10.1539 10.1580 k = 0.1273 0.2204-0.0000 ( 1877 PWs) bands (ev): -5.9507 -5.9506 -4.3272 -4.3257 -0.0130 -0.0061 2.2995 2.3065 3.0170 3.0172 3.7049 3.7061 4.7112 4.7115 4.7787 4.7797 9.0183 9.0191 9.2250 9.2259 9.9284 9.9314 10.2072 10.2108 k = 0.1212 0.2099-0.0000 ( 1871 PWs) bands (ev): -5.9932 -5.9932 -4.3544 -4.3529 -0.0442 -0.0379 2.4052 2.4118 3.1346 3.1350 3.7885 3.7897 4.7668 4.7671 4.8253 4.8261 8.9825 8.9836 9.2192 9.2201 9.8747 9.8772 10.2533 10.2566 k = 0.1152 0.1994-0.0000 ( 1871 PWs) bands (ev): -6.0340 -6.0340 -4.3810 -4.3796 -0.0751 -0.0692 2.5151 2.5212 3.2511 3.2517 3.8713 3.8727 4.8197 4.8198 4.8700 4.8707 8.9421 8.9435 9.2177 9.2185 9.8206 9.8227 10.2877 10.2906 k = 0.1091 0.1890-0.0000 ( 1863 PWs) bands (ev): -6.0730 -6.0730 -4.4070 -4.4057 -0.1054 -0.1000 2.6286 2.6343 3.3658 3.3667 3.9539 3.9553 4.8693 4.8694 4.9131 4.9136 8.8975 8.8992 9.2204 9.2212 9.7662 9.7680 10.3060 10.3086 k = 0.1030 0.1785-0.0000 ( 1859 PWs) bands (ev): -6.1102 -6.1101 -4.4321 -4.4309 -0.1349 -0.1300 2.7450 2.7503 3.4776 3.4786 4.0367 4.0380 4.9152 4.9156 4.9546 4.9551 8.8486 8.8504 9.2273 9.2280 9.7114 9.7128 10.3045 10.3067 k = 0.0970 0.1680-0.0000 ( 1857 PWs) bands (ev): -6.1454 -6.1453 -4.4563 -4.4551 -0.1635 -0.1589 2.8638 2.8688 3.5851 3.5862 4.1205 4.1217 4.9573 4.9581 4.9948 4.9953 8.7953 8.7972 9.2380 9.2386 9.6560 9.6570 10.2815 10.2833 k = 0.0909 0.1575-0.0000 ( 1865 PWs) bands (ev): -6.1786 -6.1786 -4.4795 -4.4784 -0.1909 -0.1867 2.9843 2.9890 3.6870 3.6882 4.2061 4.2070 4.9954 4.9968 5.0336 5.0342 8.7371 8.7392 9.2521 9.2525 9.6000 9.6005 10.2382 10.2396 k = 0.0848 0.1470-0.0000 ( 1861 PWs) bands (ev): -6.2099 -6.2098 -4.5016 -4.5005 -0.2170 -0.2132 3.1061 3.1105 3.7820 3.7832 4.2942 4.2948 5.0300 5.0319 5.0708 5.0715 8.6740 8.6762 9.2697 9.2697 9.5431 9.5432 10.1788 10.1800 k = 0.0788 0.1365-0.0000 ( 1857 PWs) bands (ev): -6.2391 -6.2391 -4.5224 -4.5215 -0.2417 -0.2383 3.2284 3.2325 3.8689 3.8701 4.3853 4.3854 5.0613 5.0639 5.1058 5.1066 8.6055 8.6077 9.2895 9.2901 9.4848 9.4858 10.1092 10.1100 k = 0.0727 0.1260-0.0000 ( 1857 PWs) bands (ev): -6.2663 -6.2663 -4.5420 -4.5411 -0.2649 -0.2618 3.3503 3.3541 3.9471 3.9481 4.4787 4.4795 5.0895 5.0930 5.1385 5.1394 8.5316 8.5338 9.3102 9.3122 9.4262 9.4288 10.0351 10.0357 k = 0.0667 0.1155-0.0000 ( 1861 PWs) bands (ev): -6.2914 -6.2914 -4.5603 -4.5595 -0.2865 -0.2838 3.4711 3.4747 4.0163 4.0171 4.5742 4.5758 5.1151 5.1195 5.1685 5.1695 8.4526 8.4548 9.3220 9.3289 9.3735 9.3812 9.9611 9.9615 k = 0.0606 0.1050-0.0000 ( 1861 PWs) bands (ev): -6.3144 -6.3144 -4.5772 -4.5764 -0.3065 -0.3040 3.5897 3.5931 4.0769 4.0775 4.6705 4.6732 5.1381 5.1436 5.1957 5.1968 8.3695 8.3717 9.2881 9.2930 9.3739 9.3796 9.8907 9.8910 k = 0.0545 0.0945-0.0000 ( 1859 PWs) bands (ev): -6.3352 -6.3352 -4.5926 -4.5919 -0.3247 -0.3225 3.7051 3.7082 4.1295 4.1300 4.7659 4.7701 5.1587 5.1656 5.2199 5.2212 8.2835 8.2856 9.2300 9.2326 9.3989 9.4025 9.8261 9.8263 k = 0.0485 0.0840-0.0000 ( 1857 PWs) bands (ev): -6.3540 -6.3540 -4.6065 -4.6059 -0.3411 -0.3392 3.8159 3.8188 4.1748 4.1751 4.8586 4.8645 5.1769 5.1855 5.2411 5.2426 8.1965 8.1985 9.1687 9.1702 9.4262 9.4288 9.7685 9.7686 k = 0.0424 0.0735-0.0000 ( 1857 PWs) bands (ev): -6.3705 -6.3705 -4.6188 -4.6183 -0.3557 -0.3540 3.9207 3.9233 4.2134 4.2136 4.9464 4.9545 5.1927 5.2037 5.2594 5.2610 8.1105 8.1122 9.1077 9.1086 9.4532 9.4554 9.7185 9.7186 k = 0.0364 0.0630-0.0000 ( 1853 PWs) bands (ev): -6.3849 -6.3849 -4.6296 -4.6292 -0.3684 -0.3670 4.0176 4.0199 4.2461 4.2461 5.0269 5.0381 5.2063 5.2205 5.2747 5.2766 8.0280 8.0296 9.0490 9.0495 9.4792 9.4810 9.6762 9.6763 k = 0.0303 0.0525-0.0000 ( 1849 PWs) bands (ev): -6.3971 -6.3971 -4.6388 -4.6384 -0.3791 -0.3780 4.1046 4.1067 4.2732 4.2732 5.0973 5.1132 5.2177 5.2369 5.2872 5.2895 7.9518 7.9532 8.9945 8.9948 9.5029 9.5044 9.6414 9.6414 k = 0.0242 0.0420-0.0000 ( 1849 PWs) bands (ev): -6.4071 -6.4071 -4.6463 -4.6460 -0.3880 -0.3870 4.1796 4.1813 4.2954 4.2956 5.1538 5.1772 5.2275 5.2544 5.2972 5.2999 7.8845 7.8857 8.9462 8.9463 9.5234 9.5246 9.6137 9.6138 k = 0.0182 0.0315-0.0000 ( 1849 PWs) bands (ev): -6.4149 -6.4149 -4.6522 -4.6520 -0.3948 -0.3941 4.2397 4.2411 4.3137 4.3139 5.1931 5.2220 5.2415 5.2743 5.3051 5.3084 7.8289 7.8298 8.9060 8.9060 9.5399 9.5409 9.5930 9.5931 k = 0.0121 0.0210-0.0000 ( 1841 PWs) bands (ev): -6.4204 -6.4204 -4.6564 -4.6562 -0.3997 -0.3993 4.2818 4.2828 4.3294 4.3296 5.2159 5.2331 5.2723 5.2927 5.3129 5.3158 7.7872 7.7878 8.8758 8.8758 9.5513 9.5520 9.5797 9.5798 k = 0.0061 0.0105-0.0000 ( 1849 PWs) bands (ev): -6.4238 -6.4238 -4.6589 -4.6588 -0.4026 -0.4024 4.3041 4.3046 4.3427 4.3427 5.2279 5.2352 5.2932 5.3014 5.3221 5.3227 7.7614 7.7617 8.8570 8.8570 9.5558 9.5561 9.5742 9.5742 k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -6.4249 -6.4249 -4.6597 -4.6597 -0.4035 -0.4035 4.3106 4.3106 4.3484 4.3484 5.2336 5.2336 5.3013 5.3013 5.3263 5.3263 7.7527 7.7527 8.8506 8.8506 9.5562 9.5562 9.5737 9.5737 k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -6.4249 -6.4249 -4.6597 -4.6597 -0.4035 -0.4035 4.3106 4.3106 4.3484 4.3484 5.2336 5.2336 5.3013 5.3013 5.3263 5.3263 7.7527 7.7527 8.8506 8.8506 9.5562 9.5562 9.5737 9.5737 k = 0.0000 0.0000 0.0118 ( 1841 PWs) bands (ev): -6.4238 -6.4238 -4.6625 -4.6625 -0.3986 -0.3986 4.3113 4.3113 4.3491 4.3491 5.2256 5.2256 5.2982 5.2982 5.3252 5.3252 7.7541 7.7541 8.8596 8.8596 9.5568 9.5568 9.5742 9.5742 k = 0.0000 0.0000 0.0236 ( 1847 PWs) bands (ev): -6.4206 -6.4206 -4.6709 -4.6709 -0.3840 -0.3840 4.3135 4.3135 4.3513 4.3513 5.1999 5.1999 5.2908 5.2908 5.3219 5.3219 7.7580 7.7580 8.8858 8.8858 9.5583 9.5583 9.5757 9.5757 k = 0.0000 0.0000 0.0354 ( 1859 PWs) bands (ev): -6.4152 -6.4152 -4.6847 -4.6847 -0.3599 -0.3599 4.3171 4.3171 4.3550 4.3550 5.1551 5.1551 5.2818 5.2818 5.3164 5.3164 7.7642 7.7642 8.9282 8.9282 9.5609 9.5609 9.5782 9.5782 k = 0.0000 0.0000 0.0472 ( 1865 PWs) bands (ev): -6.4077 -6.4077 -4.7037 -4.7037 -0.3263 -0.3263 4.3222 4.3222 4.3601 4.3601 5.0917 5.0917 5.2719 5.2719 5.3087 5.3087 7.7736 7.7736 8.9846 8.9846 9.5644 9.5644 9.5817 9.5817 k = 0.0000 0.0000 0.0590 ( 1865 PWs) bands (ev): -6.3980 -6.3980 -4.7277 -4.7277 -0.2837 -0.2837 4.3288 4.3288 4.3666 4.3666 5.0120 5.0120 5.2608 5.2608 5.2990 5.2990 7.7856 7.7856 9.0520 9.0520 9.5692 9.5692 9.5864 9.5864 k = 0.0000 0.0000 0.0708 ( 1865 PWs) bands (ev): -6.3863 -6.3863 -4.7564 -4.7564 -0.2323 -0.2323 4.3367 4.3367 4.3746 4.3746 4.9182 4.9182 5.2482 5.2482 5.2872 5.2872 7.8003 7.8003 9.1267 9.1267 9.5753 9.5753 9.5924 9.5924 k = 0.0000 0.0000 0.0826 ( 1864 PWs) bands (ev): -6.3724 -6.3724 -4.7893 -4.7893 -0.1726 -0.1726 4.3461 4.3461 4.3840 4.3840 4.8124 4.8124 5.2340 5.2340 5.2735 5.2735 7.8177 7.8177 9.2039 9.2039 9.5827 9.5827 9.5997 9.5997 k = 0.0000 0.0000 0.0944 ( 1864 PWs) bands (ev): -6.3564 -6.3564 -4.8260 -4.8260 -0.1049 -0.1049 4.3569 4.3569 4.3948 4.3948 4.6964 4.6964 5.2181 5.2181 5.2579 5.2579 7.8376 7.8376 9.2774 9.2774 9.5915 9.5915 9.6085 9.6085 k = 0.0000 0.0000 0.1062 ( 1864 PWs) bands (ev): -6.3383 -6.3383 -4.8662 -4.8662 -0.0297 -0.0297 4.3690 4.3690 4.4070 4.4070 4.5719 4.5719 5.2005 5.2005 5.2405 5.2405 7.8601 7.8601 9.3393 9.3393 9.6020 9.6020 9.6187 9.6187 k = 0.0000 0.0000 0.1180 ( 1870 PWs) bands (ev): -6.3181 -6.3181 -4.9095 -4.9095 0.0526 0.0526 4.3825 4.3825 4.4205 4.4205 4.4404 4.4404 5.1813 5.1813 5.2214 5.2214 7.8853 7.8853 9.3816 9.3816 9.6141 9.6141 9.6306 9.6306 k = 0.0000 0.0000 0.1298 ( 1870 PWs) bands (ev): -6.2959 -6.2959 -4.9553 -4.9553 0.1415 0.1415 4.3031 4.3031 4.3974 4.3974 4.4354 4.4354 5.1606 5.1606 5.2008 5.2008 7.9130 7.9130 9.3997 9.3997 9.6279 9.6279 9.6442 9.6442 k = 0.0000 0.0000 0.1417 ( 1870 PWs) bands (ev): -6.2717 -6.2717 -5.0034 -5.0034 0.2367 0.2367 4.1610 4.1610 4.4135 4.4135 4.4516 4.4516 5.1385 5.1385 5.1787 5.1787 7.9432 7.9432 9.3945 9.3945 9.6435 9.6435 9.6596 9.6596 k = 0.0000 0.0000 0.1535 ( 1870 PWs) bands (ev): -6.2454 -6.2454 -5.0533 -5.0533 0.3376 0.3376 4.0153 4.0153 4.4308 4.4308 4.4690 4.4690 5.1151 5.1151 5.1552 5.1552 7.9759 7.9759 9.3705 9.3705 9.6609 9.6609 9.6769 9.6769 k = 0.0000 0.0000 0.1653 ( 1882 PWs) bands (ev): -6.2172 -6.2172 -5.1047 -5.1047 0.4440 0.4440 3.8665 3.8665 4.4494 4.4494 4.4876 4.4876 5.0904 5.0904 5.1306 5.1306 8.0111 8.0111 9.3329 9.3329 9.6800 9.6800 9.6959 9.6959 k = 0.0000 0.0000 0.1771 ( 1882 PWs) bands (ev): -6.1870 -6.1870 -5.1573 -5.1573 0.5554 0.5554 3.7153 3.7153 4.4692 4.4692 4.5074 4.5074 5.0647 5.0647 5.1048 5.1048 8.0488 8.0488 9.2858 9.2858 9.7013 9.7013 9.7172 9.7172 k = 0.0000 0.0000 0.1889 ( 1876 PWs) bands (ev): -6.1549 -6.1549 -5.2107 -5.2107 0.6715 0.6715 3.5625 3.5625 4.4901 4.4901 4.5284 4.5284 5.0382 5.0382 5.0782 5.0782 8.0888 8.0888 9.2323 9.2323 9.7249 9.7249 9.7407 9.7407 k = 0.0000 0.0000 0.2007 ( 1876 PWs) bands (ev): -6.1209 -6.1209 -5.2646 -5.2646 0.7921 0.7921 3.4084 3.4084 4.5120 4.5120 4.5504 4.5504 5.0108 5.0108 5.0507 5.0507 8.1312 8.1312 9.1744 9.1744 9.7503 9.7503 9.7661 9.7661 k = 0.0000 0.0000 0.2125 ( 1876 PWs) bands (ev): -6.0851 -6.0851 -5.3189 -5.3189 0.9166 0.9166 3.2535 3.2535 4.5350 4.5350 4.5735 4.5735 4.9827 4.9827 5.0226 5.0226 8.1759 8.1759 9.1135 9.1135 9.7778 9.7778 9.7935 9.7935 k = 0.0000 0.0000 0.2243 ( 1876 PWs) bands (ev): -6.0475 -6.0475 -5.3732 -5.3732 1.0450 1.0450 3.0983 3.0983 4.5590 4.5590 4.5975 4.5975 4.9540 4.9540 4.9938 4.9938 8.2228 8.2228 9.0507 9.0507 9.8074 9.8074 9.8231 9.8231 k = 0.0000 0.0000 0.2361 ( 1882 PWs) bands (ev): -6.0081 -6.0081 -5.4273 -5.4273 1.1768 1.1768 2.9430 2.9430 4.5839 4.5839 4.6225 4.6225 4.9250 4.9250 4.9647 4.9647 8.2714 8.2714 8.9869 8.9869 9.8392 9.8392 9.8548 9.8548 k = 0.0000 0.0000 0.2479 ( 1882 PWs) bands (ev): -5.9671 -5.9671 -5.4811 -5.4811 1.3118 1.3118 2.7880 2.7880 4.6096 4.6096 4.6483 4.6483 4.8956 4.8956 4.9352 4.9352 8.3225 8.3225 8.9225 8.9225 9.8729 9.8729 9.8885 9.8885 k = 0.0000 0.0000 0.2597 ( 1888 PWs) bands (ev): -5.9244 -5.9244 -5.5344 -5.5344 1.4499 1.4499 2.6336 2.6336 4.6361 4.6361 4.6749 4.6749 4.8661 4.8661 4.9056 4.9056 8.3757 8.3757 8.8578 8.8578 9.9087 9.9087 9.9243 9.9243 k = 0.0000 0.0000 0.2715 ( 1888 PWs) bands (ev): -5.8802 -5.8802 -5.5869 -5.5869 1.5907 1.5907 2.4801 2.4801 4.6633 4.6633 4.7022 4.7022 4.8365 4.8365 4.8759 4.8759 8.4308 8.4308 8.7937 8.7937 9.9465 9.9465 9.9621 9.9621 k = 0.0000 0.0000 0.2833 ( 1888 PWs) bands (ev): -5.8345 -5.8345 -5.6386 -5.6386 1.7340 1.7340 2.3277 2.3277 4.6912 4.6912 4.7301 4.7301 4.8069 4.8069 4.8462 4.8462 8.4876 8.4876 8.7302 8.7302 9.9863 9.9863 10.0019 10.0019 k = 0.0000 0.0000 0.2951 ( 1882 PWs) bands (ev): -5.7874 -5.7874 -5.6894 -5.6894 1.8796 1.8796 2.1766 2.1766 4.7195 4.7195 4.7586 4.7586 4.7775 4.7775 4.8167 4.8167 8.5465 8.5465 8.6678 8.6678 10.0279 10.0279 10.0435 10.0435 k = 0.0000 0.0000 0.3069 ( 1894 PWs) bands (ev): -5.7390 -5.7390 -5.7390 -5.7390 2.0272 2.0272 2.0272 2.0272 4.7483 4.7483 4.7483 4.7483 4.7874 4.7874 4.7875 4.7875 8.6064 8.6064 8.6064 8.6064 10.0712 10.0712 10.0712 10.0712 k = 0.0000 0.0000 0.3069 ( 1894 PWs) bands (ev): -5.7390 -5.7390 -5.7390 -5.7390 2.0272 2.0272 2.0272 2.0272 4.7483 4.7483 4.7483 4.7483 4.7874 4.7874 4.7875 4.7875 8.6064 8.6064 8.6064 8.6064 10.0712 10.0712 10.0712 10.0712 k = 0.0104 0.0060 0.3069 ( 1886 PWs) bands (ev): -5.7380 -5.7380 -5.7380 -5.7380 2.0270 2.0271 2.0273 2.0273 4.7434 4.7434 4.7439 4.7439 4.7831 4.7831 4.7831 4.7831 8.6134 8.6134 8.6138 8.6138 10.0703 10.0703 10.0704 10.0705 k = 0.0208 0.0120 0.3069 ( 1886 PWs) bands (ev): -5.7349 -5.7349 -5.7349 -5.7349 2.0268 2.0269 2.0273 2.0273 4.7272 4.7272 4.7283 4.7284 4.7722 4.7722 4.7723 4.7724 8.6344 8.6344 8.6352 8.6352 10.0617 10.0618 10.0620 10.0620 k = 0.0312 0.0180 0.3069 ( 1886 PWs) bands (ev): -5.7298 -5.7298 -5.7297 -5.7297 2.0265 2.0265 2.0272 2.0272 4.6965 4.6965 4.6982 4.6982 4.7588 4.7588 4.7591 4.7591 8.6683 8.6683 8.6695 8.6695 10.0445 10.0445 10.0448 10.0449 k = 0.0417 0.0241 0.3069 ( 1886 PWs) bands (ev): -5.7226 -5.7226 -5.7226 -5.7226 2.0260 2.0260 2.0269 2.0269 4.6513 4.6514 4.6535 4.6536 4.7441 4.7441 4.7444 4.7444 8.7134 8.7134 8.7151 8.7151 10.0213 10.0213 10.0218 10.0218 k = 0.0521 0.0301 0.3069 ( 1884 PWs) bands (ev): -5.7135 -5.7135 -5.7134 -5.7134 2.0250 2.0250 2.0262 2.0262 4.5939 4.5939 4.5965 4.5965 4.7274 4.7274 4.7277 4.7277 8.7673 8.7673 8.7693 8.7693 9.9947 9.9947 9.9953 9.9953 k = 0.0625 0.0361 0.3069 ( 1880 PWs) bands (ev): -5.7023 -5.7023 -5.7022 -5.7022 2.0235 2.0236 2.0250 2.0250 4.5262 4.5262 4.5292 4.5292 4.7083 4.7083 4.7086 4.7086 8.8268 8.8269 8.8293 8.8293 9.9674 9.9674 9.9682 9.9682 k = 0.0729 0.0421 0.3069 ( 1880 PWs) bands (ev): -5.6891 -5.6891 -5.6889 -5.6889 2.0213 2.0213 2.0230 2.0230 4.4502 4.4502 4.4535 4.4536 4.6867 4.6867 4.6869 4.6869 8.8879 8.8879 8.8908 8.8908 9.9428 9.9429 9.9439 9.9439 k = 0.0833 0.0481 0.3069 ( 1878 PWs) bands (ev): -5.6739 -5.6739 -5.6737 -5.6737 2.0179 2.0179 2.0198 2.0198 4.3677 4.3677 4.3714 4.3714 4.6625 4.6625 4.6627 4.6628 8.9455 8.9455 8.9487 8.9487 9.9257 9.9258 9.9271 9.9271 k = 0.0938 0.0541 0.3069 ( 1880 PWs) bands (ev): -5.6567 -5.6567 -5.6566 -5.6566 2.0130 2.0130 2.0152 2.0152 4.2805 4.2805 4.2845 4.2845 4.6360 4.6361 4.6362 4.6363 8.9936 8.9936 8.9971 8.9971 9.9211 9.9211 9.9226 9.9227 k = 0.1042 0.0601 0.3069 ( 1884 PWs) bands (ev): -5.6376 -5.6376 -5.6374 -5.6374 2.0061 2.0061 2.0087 2.0087 4.1901 4.1901 4.1945 4.1945 4.6074 4.6074 4.6076 4.6076 9.0263 9.0263 9.0300 9.0300 9.9340 9.9341 9.9357 9.9357 k = 0.1146 0.0662 0.3069 ( 1884 PWs) bands (ev): -5.6166 -5.6166 -5.6164 -5.6164 1.9968 1.9968 1.9997 1.9997 4.0982 4.0983 4.1029 4.1030 4.5769 4.5769 4.5770 4.5771 9.0398 9.0398 9.0436 9.0436 9.9675 9.9675 9.9692 9.9692 k = 0.1250 0.0722 0.3069 ( 1876 PWs) bands (ev): -5.5937 -5.5937 -5.5935 -5.5935 1.9845 1.9845 1.9876 1.9876 4.0064 4.0065 4.0114 4.0115 4.5447 4.5447 4.5448 4.5449 9.0335 9.0335 9.0371 9.0371 10.0206 10.0206 10.0222 10.0222 k = 0.1354 0.0782 0.3069 ( 1876 PWs) bands (ev): -5.5689 -5.5689 -5.5687 -5.5687 1.9684 1.9684 1.9718 1.9718 3.9162 3.9162 3.9215 3.9215 4.5110 4.5110 4.5111 4.5112 9.0095 9.0095 9.0130 9.0130 10.0890 10.0890 10.0905 10.0905 k = 0.1458 0.0842 0.3069 ( 1872 PWs) bands (ev): -5.5424 -5.5424 -5.5421 -5.5421 1.9477 1.9478 1.9514 1.9514 3.8290 3.8290 3.8346 3.8346 4.4761 4.4761 4.4762 4.4762 8.9719 8.9719 8.9752 8.9752 10.1663 10.1663 10.1676 10.1676 k = 0.1562 0.0902 0.3069 ( 1868 PWs) bands (ev): -5.5140 -5.5140 -5.5138 -5.5138 1.9219 1.9219 1.9258 1.9258 3.7462 3.7463 3.7521 3.7521 4.4402 4.4402 4.4403 4.4403 8.9243 8.9243 8.9274 8.9274 10.2452 10.2452 10.2463 10.2463 k = 0.1667 0.0962 0.3069 ( 1876 PWs) bands (ev): -5.4840 -5.4840 -5.4837 -5.4837 1.8899 1.8899 1.8941 1.8941 3.6692 3.6692 3.6752 3.6753 4.4035 4.4035 4.4036 4.4036 8.8697 8.8697 8.8726 8.8726 10.3178 10.3178 10.3188 10.3188 k = 0.1771 0.1022 0.3069 ( 1876 PWs) bands (ev): -5.4522 -5.4522 -5.4520 -5.4520 1.8513 1.8513 1.8556 1.8556 3.5992 3.5992 3.6053 3.6053 4.3662 4.3662 4.3663 4.3664 8.8108 8.8108 8.8135 8.8135 10.3771 10.3771 10.3779 10.3779 k = 0.1875 0.1083 0.3069 ( 1878 PWs) bands (ev): -5.4189 -5.4189 -5.4186 -5.4186 1.8054 1.8054 1.8098 1.8098 3.5369 3.5370 3.5432 3.5432 4.3286 4.3286 4.3287 4.3287 8.7491 8.7491 8.7517 8.7517 10.4162 10.4162 10.4168 10.4169 k = 0.1979 0.1143 0.3069 ( 1882 PWs) bands (ev): -5.3840 -5.3840 -5.3837 -5.3837 1.7520 1.7520 1.7565 1.7565 3.4833 3.4833 3.4896 3.4896 4.2907 4.2908 4.2909 4.2909 8.6860 8.6860 8.6884 8.6885 10.4309 10.4309 10.4313 10.4313 k = 0.2083 0.1203 0.3069 ( 1888 PWs) bands (ev): -5.3476 -5.3476 -5.3473 -5.3473 1.6910 1.6910 1.6955 1.6955 3.4384 3.4384 3.4447 3.4447 4.2529 4.2529 4.2530 4.2531 8.6223 8.6223 8.6246 8.6247 10.4201 10.4201 10.4203 10.4203 k = 0.2188 0.1263 0.3069 ( 1888 PWs) bands (ev): -5.3098 -5.3098 -5.3095 -5.3095 1.6228 1.6229 1.6273 1.6273 3.4024 3.4024 3.4085 3.4085 4.2152 4.2153 4.2154 4.2154 8.5588 8.5588 8.5610 8.5610 10.3865 10.3865 10.3866 10.3866 k = 0.2292 0.1323 0.3069 ( 1888 PWs) bands (ev): -5.2708 -5.2708 -5.2704 -5.2704 1.5480 1.5480 1.5523 1.5523 3.3748 3.3749 3.3809 3.3809 4.1779 4.1779 4.1780 4.1781 8.4959 8.4959 8.4981 8.4981 10.3340 10.3340 10.3343 10.3343 k = 0.2396 0.1383 0.3069 ( 1890 PWs) bands (ev): -5.2304 -5.2304 -5.2301 -5.2301 1.4672 1.4672 1.4713 1.4714 3.3553 3.3553 3.3611 3.3611 4.1410 4.1411 4.1412 4.1412 8.4342 8.4342 8.4362 8.4363 10.2672 10.2672 10.2677 10.2677 k = 0.2500 0.1443 0.3069 ( 1886 PWs) bands (ev): -5.1890 -5.1890 -5.1887 -5.1887 1.3813 1.3813 1.3853 1.3853 3.3430 3.3430 3.3486 3.3486 4.1048 4.1048 4.1049 4.1049 8.3740 8.3740 8.3760 8.3760 10.1902 10.1902 10.1908 10.1909 k = 0.2604 0.1504 0.3069 ( 1886 PWs) bands (ev): -5.1466 -5.1466 -5.1462 -5.1462 1.2914 1.2914 1.2952 1.2952 3.3371 3.3371 3.3425 3.3425 4.0692 4.0692 4.0693 4.0694 8.3155 8.3155 8.3174 8.3174 10.1059 10.1059 10.1066 10.1066 k = 0.2708 0.1564 0.3069 ( 1886 PWs) bands (ev): -5.1033 -5.1033 -5.1029 -5.1029 1.1983 1.1983 1.2019 1.2019 3.3369 3.3369 3.3420 3.3420 4.0345 4.0345 4.0346 4.0347 8.2590 8.2590 8.2608 8.2608 10.0167 10.0168 10.0176 10.0176 k = 0.2812 0.1624 0.3069 ( 1890 PWs) bands (ev): -5.0593 -5.0593 -5.0589 -5.0589 1.1030 1.1030 1.1063 1.1063 3.3416 3.3416 3.3464 3.3464 4.0007 4.0007 4.0009 4.0009 8.2046 8.2046 8.2064 8.2064 9.9246 9.9247 9.9255 9.9255 k = 0.2917 0.1684 0.3069 ( 1886 PWs) bands (ev): -5.0147 -5.0146 -5.0143 -5.0143 1.0063 1.0063 1.0095 1.0095 3.3504 3.3504 3.3549 3.3550 3.9680 3.9680 3.9681 3.9681 8.1526 8.1526 8.1543 8.1543 9.8311 9.8311 9.8320 9.8320 k = 0.3021 0.1744 0.3069 ( 1882 PWs) bands (ev): -4.9696 -4.9696 -4.9692 -4.9692 0.9091 0.9092 0.9121 0.9121 3.3626 3.3626 3.3669 3.3670 3.9364 3.9364 3.9365 3.9365 8.1030 8.1031 8.1047 8.1047 9.7370 9.7370 9.7379 9.7379 k = 0.3125 0.1804 0.3069 ( 1882 PWs) bands (ev): -4.9244 -4.9243 -4.9240 -4.9240 0.8122 0.8122 0.8149 0.8149 3.3777 3.3777 3.3818 3.3818 3.9060 3.9060 3.9061 3.9061 8.0560 8.0560 8.0576 8.0576 9.6433 9.6433 9.6443 9.6443 k = 0.3229 0.1864 0.3069 ( 1878 PWs) bands (ev): -4.8791 -4.8790 -4.8787 -4.8787 0.7161 0.7161 0.7187 0.7187 3.3950 3.3950 3.3988 3.3989 3.8769 3.8769 3.8770 3.8770 8.0117 8.0117 8.0131 8.0131 9.5509 9.5509 9.5518 9.5518 k = 0.3333 0.1925 0.3069 ( 1878 PWs) bands (ev): -4.8339 -4.8339 -4.8335 -4.8335 0.6216 0.6216 0.6239 0.6239 3.4141 3.4141 3.4177 3.4177 3.8491 3.8491 3.8493 3.8493 7.9700 7.9701 7.9714 7.9714 9.4603 9.4603 9.4612 9.4612 k = 0.3438 0.1985 0.3069 ( 1874 PWs) bands (ev): -4.7892 -4.7892 -4.7888 -4.7888 0.5292 0.5292 0.5314 0.5314 3.4344 3.4345 3.4378 3.4378 3.8227 3.8228 3.8229 3.8229 7.9314 7.9314 7.9327 7.9327 9.3720 9.3720 9.3729 9.3729 k = 0.3542 0.2045 0.3069 ( 1878 PWs) bands (ev): -4.7452 -4.7452 -4.7448 -4.7448 0.4394 0.4394 0.4415 0.4415 3.4556 3.4556 3.4588 3.4588 3.7979 3.7979 3.7980 3.7981 7.8953 7.8953 7.8966 7.8966 9.2866 9.2866 9.2874 9.2874 k = 0.3646 0.2105 0.3069 ( 1882 PWs) bands (ev): -4.7021 -4.7021 -4.7018 -4.7018 0.3530 0.3530 0.3548 0.3548 3.4772 3.4772 3.4801 3.4801 3.7745 3.7745 3.7747 3.7747 7.8621 7.8621 7.8633 7.8633 9.2045 9.2045 9.2053 9.2053 k = 0.3750 0.2165 0.3069 ( 1880 PWs) bands (ev): -4.6603 -4.6603 -4.6599 -4.6599 0.2702 0.2702 0.2719 0.2720 3.4988 3.4988 3.5015 3.5016 3.7528 3.7528 3.7530 3.7530 7.8319 7.8319 7.8330 7.8330 9.1263 9.1263 9.1270 9.1270 k = 0.3854 0.2225 0.3069 ( 1880 PWs) bands (ev): -4.6200 -4.6200 -4.6197 -4.6197 0.1918 0.1918 0.1933 0.1933 3.5201 3.5201 3.5227 3.5227 3.7326 3.7327 3.7329 3.7329 7.8045 7.8045 7.8055 7.8055 9.0522 9.0522 9.0529 9.0529 k = 0.3958 0.2285 0.3069 ( 1882 PWs) bands (ev): -4.5816 -4.5816 -4.5813 -4.5813 0.1180 0.1181 0.1195 0.1195 3.5407 3.5408 3.5431 3.5431 3.7142 3.7142 3.7145 3.7145 7.7798 7.7798 7.7808 7.7808 8.9827 8.9827 8.9833 8.9833 k = 0.4062 0.2345 0.3069 ( 1890 PWs) bands (ev): -4.5454 -4.5454 -4.5451 -4.5451 0.0495 0.0496 0.0508 0.0508 3.5603 3.5604 3.5625 3.5625 3.6975 3.6976 3.6978 3.6979 7.7580 7.7580 7.7588 7.7589 8.9182 8.9182 8.9188 8.9188 k = 0.4167 0.2406 0.3069 ( 1884 PWs) bands (ev): -4.5118 -4.5118 -4.5115 -4.5115 -0.0133 -0.0132 -0.0121 -0.0121 3.5786 3.5786 3.5806 3.5806 3.6827 3.6827 3.6831 3.6831 7.7390 7.7390 7.7397 7.7397 8.8592 8.8592 8.8597 8.8597 k = 0.4271 0.2466 0.3069 ( 1884 PWs) bands (ev): -4.4811 -4.4811 -4.4809 -4.4809 -0.0699 -0.0699 -0.0689 -0.0689 3.5950 3.5950 3.5969 3.5969 3.6699 3.6699 3.6703 3.6703 7.7226 7.7226 7.7232 7.7232 8.8059 8.8060 8.8064 8.8064 k = 0.4375 0.2526 0.3069 ( 1892 PWs) bands (ev): -4.4537 -4.4537 -4.4534 -4.4534 -0.1200 -0.1200 -0.1192 -0.1192 3.6091 3.6091 3.6108 3.6108 3.6595 3.6595 3.6599 3.6600 7.7087 7.7087 7.7093 7.7093 8.7587 8.7587 8.7591 8.7591 k = 0.4479 0.2586 0.3069 ( 1888 PWs) bands (ev): -4.4298 -4.4298 -4.4296 -4.4296 -0.1631 -0.1631 -0.1624 -0.1624 3.6196 3.6196 3.6212 3.6212 3.6524 3.6524 3.6529 3.6530 7.6973 7.6973 7.6978 7.6978 8.7182 8.7182 8.7185 8.7185 k = 0.4583 0.2646 0.3069 ( 1884 PWs) bands (ev): -4.4098 -4.4098 -4.4096 -4.4096 -0.1990 -0.1989 -0.1984 -0.1984 3.6244 3.6244 3.6256 3.6256 3.6509 3.6509 3.6512 3.6513 7.6882 7.6882 7.6886 7.6886 8.6846 8.6846 8.6849 8.6849 k = 0.4688 0.2706 0.3069 ( 1892 PWs) bands (ev): -4.3939 -4.3939 -4.3938 -4.3938 -0.2271 -0.2271 -0.2267 -0.2267 3.6238 3.6238 3.6244 3.6244 3.6545 3.6545 3.6545 3.6545 7.6812 7.6812 7.6815 7.6815 8.6579 8.6579 8.6581 8.6581 k = 0.4792 0.2766 0.3069 ( 1884 PWs) bands (ev): -4.3824 -4.3824 -4.3823 -4.3823 -0.2474 -0.2474 -0.2471 -0.2471 3.6215 3.6215 3.6218 3.6218 3.6588 3.6588 3.6589 3.6589 7.6764 7.6764 7.6766 7.6766 8.6389 8.6389 8.6390 8.6390 k = 0.4896 0.2827 0.3069 ( 1884 PWs) bands (ev): -4.3754 -4.3754 -4.3754 -4.3754 -0.2597 -0.2596 -0.2595 -0.2595 3.6196 3.6197 3.6198 3.6198 3.6619 3.6619 3.6620 3.6620 7.6736 7.6736 7.6737 7.6737 8.6273 8.6273 8.6274 8.6274 k = 0.5000 0.2887 0.3069 ( 1876 PWs) bands (ev): -4.3731 -4.3731 -4.3731 -4.3731 -0.2637 -0.2637 -0.2637 -0.2637 3.6190 3.6190 3.6191 3.6191 3.6630 3.6630 3.6631 3.6631 7.6728 7.6728 7.6728 7.6728 8.6236 8.6236 8.6236 8.6236 k = 0.5000 0.2887 0.3069 ( 1876 PWs) bands (ev): -4.3731 -4.3731 -4.3731 -4.3731 -0.2637 -0.2637 -0.2637 -0.2637 3.6190 3.6190 3.6191 3.6191 3.6630 3.6630 3.6631 3.6631 7.6728 7.6728 7.6728 7.6728 8.6236 8.6236 8.6236 8.6236 k = 0.4940 0.2990 0.3069 ( 1884 PWs) bands (ev): -4.3726 -4.3726 -4.3725 -4.3725 -0.2632 -0.2632 -0.2628 -0.2628 3.5811 3.5811 3.5909 3.5910 3.6849 3.6850 3.6949 3.6949 7.6792 7.6792 7.6798 7.6798 8.6269 8.6269 8.6274 8.6274 k = 0.4881 0.3093 0.3069 ( 1884 PWs) bands (ev): -4.3709 -4.3709 -4.3708 -4.3708 -0.2613 -0.2613 -0.2606 -0.2606 3.5263 3.5263 3.5367 3.5367 3.7210 3.7210 3.7317 3.7317 7.6988 7.6988 7.7000 7.7000 8.6379 8.6379 8.6390 8.6390 k = 0.4821 0.3196 0.3069 ( 1884 PWs) bands (ev): -4.3681 -4.3681 -4.3679 -4.3679 -0.2580 -0.2580 -0.2569 -0.2569 3.4637 3.4637 3.4741 3.4742 3.7539 3.7539 3.7647 3.7647 7.7305 7.7305 7.7323 7.7323 8.6570 8.6570 8.6586 8.6586 k = 0.4762 0.3299 0.3069 ( 1878 PWs) bands (ev): -4.3643 -4.3643 -4.3639 -4.3639 -0.2534 -0.2534 -0.2520 -0.2519 3.3945 3.3945 3.4048 3.4048 3.7831 3.7831 3.7937 3.7937 7.7726 7.7726 7.7750 7.7750 8.6850 8.6850 8.6871 8.6871 k = 0.4702 0.3402 0.3069 ( 1878 PWs) bands (ev): -4.3593 -4.3593 -4.3589 -4.3589 -0.2475 -0.2475 -0.2457 -0.2457 3.3192 3.3192 3.3294 3.3294 3.8088 3.8088 3.8194 3.8194 7.8229 7.8229 7.8258 7.8258 8.7229 8.7229 8.7255 8.7255 k = 0.4643 0.3505 0.3069 ( 1874 PWs) bands (ev): -4.3534 -4.3534 -4.3529 -4.3529 -0.2404 -0.2404 -0.2381 -0.2381 3.2385 3.2385 3.2485 3.2485 3.8318 3.8318 3.8422 3.8422 7.8786 7.8786 7.8819 7.8820 8.7720 8.7720 8.7751 8.7751 k = 0.4583 0.3608 0.3069 ( 1878 PWs) bands (ev): -4.3464 -4.3464 -4.3458 -4.3458 -0.2320 -0.2320 -0.2294 -0.2294 3.1530 3.1531 3.1629 3.1630 3.8526 3.8526 3.8627 3.8628 7.9367 7.9367 7.9405 7.9405 8.8337 8.8337 8.8373 8.8373 k = 0.4524 0.3712 0.3069 ( 1886 PWs) bands (ev): -4.3385 -4.3385 -4.3378 -4.3378 -0.2226 -0.2226 -0.2196 -0.2196 3.0638 3.0638 3.0736 3.0736 3.8716 3.8716 3.8815 3.8816 7.9949 7.9949 7.9989 7.9989 8.9091 8.9091 8.9131 8.9131 k = 0.4464 0.3815 0.3069 ( 1886 PWs) bands (ev): -4.3297 -4.3297 -4.3289 -4.3289 -0.2122 -0.2122 -0.2087 -0.2087 2.9717 2.9717 2.9815 2.9815 3.8892 3.8892 3.8990 3.8990 8.0508 8.0508 8.0549 8.0549 8.9989 8.9989 9.0031 9.0031 k = 0.4405 0.3918 0.3069 ( 1882 PWs) bands (ev): -4.3201 -4.3200 -4.3192 -4.3192 -0.2008 -0.2008 -0.1969 -0.1969 2.8776 2.8776 2.8874 2.8874 3.9057 3.9058 3.9154 3.9154 8.1031 8.1031 8.1073 8.1073 9.1027 9.1027 9.1071 9.1071 k = 0.4345 0.4021 0.3069 ( 1886 PWs) bands (ev): -4.3097 -4.3097 -4.3088 -4.3088 -0.1887 -0.1887 -0.1844 -0.1844 2.7825 2.7825 2.7924 2.7924 3.9215 3.9215 3.9309 3.9310 8.1511 8.1511 8.1552 8.1552 9.2192 9.2192 9.2237 9.2237 k = 0.4286 0.4124 0.3069 ( 1882 PWs) bands (ev): -4.2987 -4.2987 -4.2977 -4.2977 -0.1760 -0.1760 -0.1712 -0.1712 2.6872 2.6872 2.6972 2.6972 3.9366 3.9366 3.9459 3.9459 8.1948 8.1948 8.1988 8.1988 9.3465 9.3465 9.3510 9.3510 k = 0.4226 0.4227 0.3069 ( 1878 PWs) bands (ev): -4.2871 -4.2871 -4.2861 -4.2861 -0.1628 -0.1628 -0.1575 -0.1575 2.5926 2.5927 2.6029 2.6029 3.9511 3.9511 3.9603 3.9603 8.2345 8.2345 8.2382 8.2382 9.4818 9.4818 9.4864 9.4864 k = 0.4167 0.4330 0.3069 ( 1878 PWs) bands (ev): -4.2751 -4.2751 -4.2740 -4.2740 -0.1493 -0.1493 -0.1435 -0.1435 2.4997 2.4997 2.5101 2.5101 3.9652 3.9652 3.9743 3.9743 8.2706 8.2706 8.2741 8.2741 9.6217 9.6217 9.6262 9.6262 k = 0.4107 0.4433 0.3069 ( 1874 PWs) bands (ev): -4.2628 -4.2628 -4.2616 -4.2616 -0.1358 -0.1358 -0.1295 -0.1295 2.4091 2.4091 2.4198 2.4198 3.9789 3.9789 3.9879 3.9879 8.3036 8.3036 8.3069 8.3069 9.7614 9.7614 9.7658 9.7658 k = 0.4048 0.4536 0.3069 ( 1876 PWs) bands (ev): -4.2503 -4.2503 -4.2491 -4.2491 -0.1224 -0.1224 -0.1156 -0.1156 2.3217 2.3218 2.3327 2.3328 3.9921 3.9921 4.0010 4.0010 8.3338 8.3338 8.3368 8.3368 9.8944 9.8944 9.8989 9.8989 k = 0.3988 0.4639 0.3069 ( 1876 PWs) bands (ev): -4.2378 -4.2377 -4.2364 -4.2364 -0.1094 -0.1094 -0.1020 -0.1020 2.2383 2.2384 2.2497 2.2497 4.0049 4.0049 4.0137 4.0137 8.3615 8.3615 8.3643 8.3643 10.0119 10.0119 10.0169 10.0170 k = 0.3929 0.4743 0.3069 ( 1884 PWs) bands (ev): -4.2253 -4.2253 -4.2239 -4.2239 -0.0970 -0.0970 -0.0891 -0.0891 2.1596 2.1596 2.1713 2.1713 4.0171 4.0171 4.0259 4.0259 8.3868 8.3868 8.3893 8.3893 10.1041 10.1041 10.1103 10.1103 k = 0.3869 0.4846 0.3069 ( 1884 PWs) bands (ev): -4.2131 -4.2131 -4.2117 -4.2117 -0.0856 -0.0855 -0.0771 -0.0771 2.0863 2.0863 2.0984 2.0984 4.0288 4.0288 4.0375 4.0375 8.4097 8.4097 8.4119 8.4119 10.1637 10.1637 10.1716 10.1716 k = 0.3810 0.4949 0.3069 ( 1886 PWs) bands (ev): -4.2013 -4.2013 -4.1999 -4.1998 -0.0752 -0.0752 -0.0662 -0.0662 2.0191 2.0191 2.0316 2.0316 4.0397 4.0397 4.0484 4.0484 8.4302 8.4302 8.4323 8.4323 10.1909 10.1909 10.2005 10.2005 k = 0.3750 0.5052 0.3069 ( 1882 PWs) bands (ev): -4.1902 -4.1902 -4.1887 -4.1887 -0.0661 -0.0661 -0.0567 -0.0567 1.9586 1.9586 1.9714 1.9715 4.0499 4.0499 4.0585 4.0586 8.4484 8.4484 8.4503 8.4503 10.1937 10.1937 10.2046 10.2046 k = 0.3690 0.5155 0.3069 ( 1886 PWs) bands (ev): -4.1799 -4.1799 -4.1783 -4.1783 -0.0586 -0.0586 -0.0486 -0.0486 1.9053 1.9053 1.9185 1.9186 4.0591 4.0591 4.0678 4.0678 8.4639 8.4639 8.4656 8.4656 10.1816 10.1816 10.1934 10.1934 k = 0.3631 0.5258 0.3069 ( 1886 PWs) bands (ev): -4.1706 -4.1706 -4.1690 -4.1690 -0.0526 -0.0526 -0.0423 -0.0422 1.8598 1.8598 1.8733 1.8734 4.0673 4.0673 4.0759 4.0760 8.4767 8.4768 8.4783 8.4783 10.1627 10.1627 10.1752 10.1752 k = 0.3571 0.5361 0.3069 ( 1894 PWs) bands (ev): -4.1625 -4.1625 -4.1609 -4.1609 -0.0482 -0.0482 -0.0375 -0.0375 1.8224 1.8224 1.8362 1.8362 4.0743 4.0743 4.0829 4.0830 8.4868 8.4869 8.4883 8.4883 10.1424 10.1424 10.1553 10.1553 k = 0.3512 0.5464 0.3069 ( 1894 PWs) bands (ev): -4.1559 -4.1559 -4.1542 -4.1542 -0.0453 -0.0453 -0.0343 -0.0343 1.7933 1.7933 1.8073 1.8073 4.0800 4.0800 4.0886 4.0886 8.4943 8.4943 8.4957 8.4957 10.1242 10.1242 10.1373 10.1373 k = 0.3452 0.5567 0.3069 ( 1894 PWs) bands (ev): -4.1509 -4.1509 -4.1492 -4.1492 -0.0437 -0.0437 -0.0325 -0.0325 1.7726 1.7726 1.7868 1.7868 4.0842 4.0842 4.0928 4.0929 8.4992 8.4992 8.5005 8.5005 10.1100 10.1100 10.1233 10.1233 k = 0.3393 0.5670 0.3069 ( 1894 PWs) bands (ev): -4.1477 -4.1477 -4.1460 -4.1460 -0.0431 -0.0431 -0.0318 -0.0317 1.7603 1.7603 1.7747 1.7747 4.0868 4.0868 4.0955 4.0955 8.5019 8.5019 8.5032 8.5032 10.1011 10.1011 10.1146 10.1146 k = 0.3333 0.5774 0.3069 ( 1890 PWs) bands (ev): -4.1467 -4.1467 -4.1449 -4.1449 -0.0430 -0.0430 -0.0316 -0.0316 1.7563 1.7563 1.7707 1.7707 4.0877 4.0878 4.0964 4.0964 8.5028 8.5028 8.5041 8.5041 10.0982 10.0982 10.1116 10.1116 k = 0.3333 0.5774 0.3069 ( 1890 PWs) bands (ev): -4.1467 -4.1467 -4.1449 -4.1449 -0.0430 -0.0430 -0.0316 -0.0316 1.7563 1.7563 1.7707 1.7707 4.0877 4.0878 4.0964 4.0964 8.5028 8.5028 8.5041 8.5041 10.0982 10.0982 10.1116 10.1116 k = 0.3273 0.5669 0.3069 ( 1890 PWs) bands (ev): -4.1478 -4.1478 -4.1461 -4.1461 -0.0429 -0.0429 -0.0316 -0.0315 1.7604 1.7604 1.7747 1.7747 4.0868 4.0868 4.0954 4.0954 8.5021 8.5021 8.5034 8.5034 10.1012 10.1012 10.1147 10.1147 k = 0.3212 0.5564 0.3069 ( 1892 PWs) bands (ev): -4.1515 -4.1515 -4.1498 -4.1498 -0.0422 -0.0422 -0.0310 -0.0310 1.7723 1.7723 1.7865 1.7865 4.0838 4.0838 4.0924 4.0924 8.5006 8.5006 8.5019 8.5019 10.1103 10.1103 10.1237 10.1237 k = 0.3152 0.5459 0.3069 ( 1884 PWs) bands (ev): -4.1579 -4.1579 -4.1562 -4.1562 -0.0404 -0.0403 -0.0293 -0.0293 1.7915 1.7915 1.8056 1.8057 4.0786 4.0787 4.0873 4.0873 8.4990 8.4990 8.5003 8.5003 10.1251 10.1251 10.1383 10.1383 k = 0.3091 0.5354 0.3069 ( 1880 PWs) bands (ev): -4.1671 -4.1670 -4.1654 -4.1654 -0.0366 -0.0366 -0.0258 -0.0258 1.8177 1.8177 1.8316 1.8316 4.0713 4.0713 4.0799 4.0800 8.4977 8.4977 8.4991 8.4991 10.1446 10.1446 10.1577 10.1577 k = 0.3030 0.5249 0.3069 ( 1880 PWs) bands (ev): -4.1791 -4.1791 -4.1775 -4.1775 -0.0305 -0.0305 -0.0200 -0.0199 1.8501 1.8501 1.8638 1.8639 4.0618 4.0618 4.0704 4.0704 8.4975 8.4975 8.4988 8.4988 10.1683 10.1683 10.1812 10.1812 k = 0.2970 0.5144 0.3069 ( 1880 PWs) bands (ev): -4.1941 -4.1941 -4.1926 -4.1926 -0.0213 -0.0213 -0.0111 -0.0111 1.8884 1.8884 1.9019 1.9019 4.0499 4.0500 4.0585 4.0586 8.4988 8.4988 8.5001 8.5001 10.1953 10.1953 10.2079 10.2079 k = 0.2909 0.5039 0.3069 ( 1876 PWs) bands (ev): -4.2121 -4.2121 -4.2106 -4.2106 -0.0087 -0.0087 0.0012 0.0012 1.9319 1.9319 1.9452 1.9452 4.0359 4.0359 4.0445 4.0445 8.5022 8.5022 8.5035 8.5035 10.2245 10.2245 10.2369 10.2369 k = 0.2848 0.4934 0.3069 ( 1868 PWs) bands (ev): -4.2331 -4.2331 -4.2317 -4.2317 0.0079 0.0079 0.0174 0.0174 1.9803 1.9803 1.9934 1.9934 4.0196 4.0196 4.0282 4.0282 8.5082 8.5082 8.5095 8.5095 10.2551 10.2551 10.2671 10.2671 k = 0.2788 0.4829 0.3069 ( 1868 PWs) bands (ev): -4.2571 -4.2571 -4.2557 -4.2557 0.0286 0.0286 0.0378 0.0379 2.0330 2.0330 2.0459 2.0459 4.0012 4.0012 4.0097 4.0098 8.5169 8.5169 8.5182 8.5182 10.2859 10.2859 10.2974 10.2974 k = 0.2727 0.4724 0.3069 ( 1876 PWs) bands (ev): -4.2839 -4.2839 -4.2826 -4.2826 0.0538 0.0539 0.0627 0.0627 2.0897 2.0897 2.1024 2.1024 3.9807 3.9807 3.9893 3.9893 8.5285 8.5285 8.5297 8.5297 10.3156 10.3156 10.3265 10.3265 k = 0.2667 0.4619 0.3069 ( 1872 PWs) bands (ev): -4.3135 -4.3135 -4.3122 -4.3122 0.0837 0.0837 0.0922 0.0922 2.1499 2.1500 2.1624 2.1624 3.9583 3.9584 3.9669 3.9669 8.5433 8.5433 8.5444 8.5444 10.3432 10.3432 10.3534 10.3534 k = 0.2606 0.4514 0.3069 ( 1868 PWs) bands (ev): -4.3457 -4.3457 -4.3444 -4.3444 0.1183 0.1183 0.1264 0.1265 2.2134 2.2134 2.2257 2.2257 3.9342 3.9343 3.9428 3.9428 8.5613 8.5613 8.5623 8.5623 10.3677 10.3677 10.3770 10.3770 k = 0.2545 0.4409 0.3069 ( 1868 PWs) bands (ev): -4.3803 -4.3803 -4.3791 -4.3791 0.1576 0.1576 0.1654 0.1654 2.2797 2.2797 2.2919 2.2919 3.9086 3.9086 3.9172 3.9172 8.5821 8.5821 8.5830 8.5830 10.3880 10.3880 10.3962 10.3962 k = 0.2485 0.4304 0.3069 ( 1872 PWs) bands (ev): -4.4171 -4.4171 -4.4160 -4.4160 0.2016 0.2016 0.2091 0.2091 2.3485 2.3485 2.3606 2.3606 3.8817 3.8817 3.8903 3.8903 8.6059 8.6059 8.6067 8.6067 10.4033 10.4034 10.4104 10.4104 k = 0.2424 0.4199 0.3069 ( 1876 PWs) bands (ev): -4.4560 -4.4560 -4.4550 -4.4550 0.2502 0.2503 0.2575 0.2575 2.4195 2.4196 2.4316 2.4316 3.8537 3.8537 3.8624 3.8624 8.6323 8.6323 8.6331 8.6331 10.4135 10.4136 10.4193 10.4193 k = 0.2364 0.4094 0.3069 ( 1878 PWs) bands (ev): -4.4967 -4.4967 -4.4957 -4.4957 0.3034 0.3034 0.3103 0.3103 2.4925 2.4925 2.5045 2.5045 3.8249 3.8250 3.8338 3.8338 8.6611 8.6611 8.6620 8.6620 10.4189 10.4189 10.4233 10.4233 k = 0.2303 0.3989 0.3069 ( 1878 PWs) bands (ev): -4.5390 -4.5390 -4.5381 -4.5381 0.3608 0.3608 0.3675 0.3675 2.5670 2.5671 2.5790 2.5791 3.7957 3.7958 3.8047 3.8047 8.6919 8.6919 8.6929 8.6929 10.4199 10.4199 10.4228 10.4229 k = 0.2242 0.3884 0.3069 ( 1874 PWs) bands (ev): -4.5827 -4.5827 -4.5818 -4.5818 0.4223 0.4223 0.4287 0.4287 2.6429 2.6429 2.6550 2.6550 3.7665 3.7665 3.7756 3.7756 8.7243 8.7243 8.7256 8.7256 10.4176 10.4176 10.4194 10.4194 k = 0.2182 0.3779 0.3069 ( 1878 PWs) bands (ev): -4.6275 -4.6275 -4.6267 -4.6267 0.4876 0.4877 0.4938 0.4938 2.7196 2.7196 2.7319 2.7319 3.7375 3.7375 3.7468 3.7468 8.7578 8.7578 8.7594 8.7594 10.4128 10.4128 10.4140 10.4140 k = 0.2121 0.3674 0.3069 ( 1882 PWs) bands (ev): -4.6732 -4.6732 -4.6724 -4.6724 0.5565 0.5565 0.5625 0.5625 2.7969 2.7969 2.8094 2.8094 3.7092 3.7093 3.7189 3.7189 8.7920 8.7920 8.7938 8.7938 10.4061 10.4061 10.4080 10.4080 k = 0.2061 0.3569 0.3069 ( 1886 PWs) bands (ev): -4.7196 -4.7196 -4.7189 -4.7189 0.6287 0.6287 0.6345 0.6345 2.8743 2.8743 2.8871 2.8871 3.6823 3.6823 3.6924 3.6924 8.8263 8.8263 8.8285 8.8285 10.3988 10.3988 10.4017 10.4018 k = 0.2000 0.3464 0.3069 ( 1884 PWs) bands (ev): -4.7664 -4.7664 -4.7658 -4.7658 0.7037 0.7037 0.7094 0.7094 2.9511 2.9512 2.9644 2.9645 3.6574 3.6575 3.6680 3.6680 8.8603 8.8603 8.8629 8.8629 10.3913 10.3914 10.3955 10.3955 k = 0.1939 0.3359 0.3069 ( 1884 PWs) bands (ev): -4.8136 -4.8136 -4.8130 -4.8130 0.7813 0.7813 0.7868 0.7868 3.0267 3.0267 3.0406 3.0406 3.6355 3.6355 3.6467 3.6467 8.8936 8.8936 8.8966 8.8966 10.3834 10.3834 10.3888 10.3888 k = 0.1879 0.3254 0.3069 ( 1892 PWs) bands (ev): -4.8608 -4.8608 -4.8603 -4.8603 0.8610 0.8610 0.8663 0.8664 3.0998 3.0998 3.1146 3.1146 3.6177 3.6177 3.6297 3.6297 8.9257 8.9257 8.9292 8.9292 10.3737 10.3737 10.3803 10.3803 k = 0.1818 0.3149 0.3069 ( 1884 PWs) bands (ev): -4.9080 -4.9080 -4.9074 -4.9074 0.9423 0.9423 0.9476 0.9476 3.1689 3.1689 3.1846 3.1846 3.6060 3.6060 3.6190 3.6190 8.9566 8.9566 8.9606 8.9606 10.3606 10.3606 10.3682 10.3683 k = 0.1758 0.3044 0.3069 ( 1888 PWs) bands (ev): -4.9549 -4.9549 -4.9543 -4.9543 1.0248 1.0248 1.0300 1.0300 3.2315 3.2315 3.2481 3.2481 3.6032 3.6032 3.6170 3.6170 8.9859 8.9859 8.9903 8.9903 10.3415 10.3415 10.3499 10.3499 k = 0.1697 0.2939 0.3069 ( 1888 PWs) bands (ev): -5.0013 -5.0013 -5.0008 -5.0008 1.1078 1.1079 1.1130 1.1130 3.2846 3.2846 3.3015 3.3015 3.6132 3.6132 3.6272 3.6273 9.0137 9.0137 9.0186 9.0186 10.3149 10.3149 10.3238 10.3238 k = 0.1636 0.2834 0.3069 ( 1884 PWs) bands (ev): -5.0472 -5.0472 -5.0467 -5.0467 1.1909 1.1909 1.1959 1.1960 3.3257 3.3257 3.3419 3.3419 3.6392 3.6392 3.6524 3.6524 9.0400 9.0401 9.0455 9.0455 10.2807 10.2807 10.2896 10.2896 k = 0.1576 0.2729 0.3069 ( 1888 PWs) bands (ev): -5.0923 -5.0923 -5.0919 -5.0919 1.2732 1.2732 1.2782 1.2782 3.3551 3.3551 3.3696 3.3696 3.6814 3.6814 3.6926 3.6927 9.0650 9.0651 9.0710 9.0710 10.2396 10.2396 10.2484 10.2484 k = 0.1515 0.2624 0.3069 ( 1888 PWs) bands (ev): -5.1366 -5.1366 -5.1362 -5.1362 1.3541 1.3541 1.3591 1.3591 3.3763 3.3763 3.3888 3.3888 3.7357 3.7357 3.7448 3.7448 9.0891 9.0891 9.0955 9.0955 10.1936 10.1936 10.2022 10.2022 k = 0.1455 0.2519 0.3069 ( 1888 PWs) bands (ev): -5.1799 -5.1799 -5.1795 -5.1795 1.4327 1.4327 1.4377 1.4377 3.3940 3.3941 3.4049 3.4049 3.7975 3.7975 3.8047 3.8047 9.1123 9.1124 9.1193 9.1193 10.1443 10.1443 10.1528 10.1528 k = 0.1394 0.2414 0.3069 ( 1896 PWs) bands (ev): -5.2222 -5.2222 -5.2218 -5.2218 1.5082 1.5082 1.5132 1.5132 3.4122 3.4122 3.4218 3.4218 3.8630 3.8630 3.8688 3.8688 9.1350 9.1351 9.1426 9.1426 10.0932 10.0932 10.1017 10.1017 k = 0.1333 0.2309 0.3069 ( 1888 PWs) bands (ev): -5.2633 -5.2633 -5.2629 -5.2629 1.5799 1.5799 1.5849 1.5849 3.4337 3.4337 3.4425 3.4425 3.9300 3.9300 3.9348 3.9348 9.1577 9.1577 9.1658 9.1658 10.0415 10.0415 10.0501 10.0501 k = 0.1273 0.2204 0.3069 ( 1884 PWs) bands (ev): -5.3031 -5.3031 -5.3027 -5.3027 1.6468 1.6468 1.6518 1.6518 3.4604 3.4604 3.4686 3.4686 3.9971 3.9971 4.0012 4.0012 9.1800 9.1800 9.1887 9.1887 9.9900 9.9900 9.9987 9.9987 k = 0.1212 0.2099 0.3069 ( 1888 PWs) bands (ev): -5.3415 -5.3415 -5.3411 -5.3411 1.7084 1.7084 1.7133 1.7133 3.4937 3.4937 3.5015 3.5015 4.0633 4.0633 4.0668 4.0668 9.2019 9.2019 9.2112 9.2112 9.9393 9.9393 9.9484 9.9484 k = 0.1152 0.1994 0.3069 ( 1888 PWs) bands (ev): -5.3785 -5.3785 -5.3781 -5.3781 1.7640 1.7640 1.7688 1.7688 3.5344 3.5344 3.5419 3.5419 4.1279 4.1279 4.1311 4.1311 9.2231 9.2231 9.2331 9.2331 9.8906 9.8906 9.9001 9.9001 k = 0.1091 0.1890 0.3069 ( 1888 PWs) bands (ev): -5.4139 -5.4139 -5.4136 -5.4136 1.8132 1.8132 1.8179 1.8179 3.5830 3.5830 3.5902 3.5902 4.1905 4.1905 4.1935 4.1935 9.2426 9.2426 9.2532 9.2532 9.8448 9.8448 9.8548 9.8548 k = 0.1030 0.1785 0.3069 ( 1888 PWs) bands (ev): -5.4478 -5.4478 -5.4475 -5.4475 1.8561 1.8561 1.8606 1.8606 3.6394 3.6394 3.6463 3.6464 4.2507 4.2507 4.2535 4.2535 9.2589 9.2589 9.2701 9.2701 9.8036 9.8036 9.8140 9.8140 k = 0.0970 0.1680 0.3069 ( 1884 PWs) bands (ev): -5.4800 -5.4800 -5.4798 -5.4798 1.8926 1.8926 1.8969 1.8969 3.7034 3.7034 3.7100 3.7100 4.3083 4.3083 4.3110 4.3110 9.2698 9.2698 9.2814 9.2814 9.7690 9.7690 9.7798 9.7798 k = 0.0909 0.1575 0.3069 ( 1884 PWs) bands (ev): -5.5106 -5.5106 -5.5103 -5.5103 1.9231 1.9232 1.9272 1.9272 3.7742 3.7743 3.7806 3.7806 4.3630 4.3630 4.3655 4.3655 9.2721 9.2721 9.2837 9.2837 9.7439 9.7439 9.7547 9.7547 k = 0.0848 0.1470 0.3069 ( 1880 PWs) bands (ev): -5.5393 -5.5393 -5.5391 -5.5391 1.9482 1.9482 1.9519 1.9519 3.8511 3.8512 3.8572 3.8572 4.4146 4.4146 4.4170 4.4170 9.2628 9.2628 9.2738 9.2738 9.7313 9.7313 9.7415 9.7415 k = 0.0788 0.1365 0.3069 ( 1880 PWs) bands (ev): -5.5663 -5.5663 -5.5661 -5.5661 1.9683 1.9683 1.9718 1.9718 3.9329 3.9330 3.9387 3.9387 4.4630 4.4630 4.4652 4.4652 9.2400 9.2400 9.2498 9.2498 9.7323 9.7324 9.7413 9.7413 k = 0.0727 0.1260 0.3069 ( 1880 PWs) bands (ev): -5.5915 -5.5915 -5.5913 -5.5912 1.9842 1.9842 1.9874 1.9874 4.0184 4.0184 4.0238 4.0238 4.5080 4.5080 4.5101 4.5101 9.2037 9.2037 9.2120 9.2120 9.7462 9.7462 9.7537 9.7537 k = 0.0667 0.1155 0.3069 ( 1880 PWs) bands (ev): -5.6147 -5.6147 -5.6145 -5.6145 1.9965 1.9965 1.9994 1.9994 4.1061 4.1061 4.1111 4.1112 4.5496 4.5496 4.5515 4.5516 9.1558 9.1558 9.1626 9.1626 9.7704 9.7704 9.7764 9.7764 k = 0.0606 0.1050 0.3069 ( 1876 PWs) bands (ev): -5.6360 -5.6360 -5.6359 -5.6359 2.0058 2.0058 2.0084 2.0084 4.1946 4.1947 4.1993 4.1994 4.5877 4.5877 4.5895 4.5895 9.0988 9.0988 9.1043 9.1044 9.8018 9.8018 9.8065 9.8066 k = 0.0545 0.0945 0.3069 ( 1876 PWs) bands (ev): -5.6554 -5.6554 -5.6553 -5.6553 2.0127 2.0127 2.0150 2.0150 4.2825 4.2825 4.2868 4.2868 4.6222 4.6222 4.6238 4.6239 9.0353 9.0353 9.0398 9.0399 9.8378 9.8378 9.8414 9.8415 k = 0.0485 0.0840 0.3069 ( 1880 PWs) bands (ev): -5.6729 -5.6729 -5.6727 -5.6727 2.0177 2.0177 2.0197 2.0197 4.3679 4.3679 4.3719 4.3719 4.6532 4.6532 4.6547 4.6547 8.9680 8.9680 8.9717 8.9717 9.8760 9.8761 9.8789 9.8789 k = 0.0424 0.0735 0.3069 ( 1880 PWs) bands (ev): -5.6883 -5.6883 -5.6882 -5.6882 2.0211 2.0211 2.0229 2.0229 4.4493 4.4493 4.4528 4.4529 4.6806 4.6807 4.6819 4.6820 8.8997 8.8997 8.9027 8.9028 9.9148 9.9148 9.9170 9.9171 k = 0.0364 0.0630 0.3069 ( 1880 PWs) bands (ev): -5.7017 -5.7017 -5.7016 -5.7016 2.0235 2.0235 2.0249 2.0249 4.5247 4.5247 4.5279 4.5279 4.7046 4.7046 4.7058 4.7058 8.8329 8.8329 8.8355 8.8355 9.9524 9.9524 9.9541 9.9542 k = 0.0303 0.0525 0.3069 ( 1878 PWs) bands (ev): -5.7131 -5.7131 -5.7130 -5.7130 2.0250 2.0250 2.0262 2.0262 4.5923 4.5924 4.5951 4.5951 4.7253 4.7253 4.7262 4.7263 8.7707 8.7707 8.7728 8.7728 9.9873 9.9873 9.9886 9.9886 k = 0.0242 0.0420 0.3069 ( 1882 PWs) bands (ev): -5.7224 -5.7224 -5.7223 -5.7223 2.0259 2.0259 2.0269 2.0269 4.6501 4.6501 4.6524 4.6524 4.7429 4.7430 4.7437 4.7437 8.7153 8.7153 8.7169 8.7169 10.0180 10.0180 10.0190 10.0190 k = 0.0182 0.0315 0.3069 ( 1882 PWs) bands (ev): -5.7297 -5.7296 -5.7296 -5.7296 2.0265 2.0265 2.0272 2.0272 4.6957 4.6957 4.6975 4.6975 4.7582 4.7582 4.7587 4.7588 8.6693 8.6693 8.6705 8.6705 10.0432 10.0432 10.0439 10.0439 k = 0.0121 0.0210 0.3069 ( 1882 PWs) bands (ev): -5.7348 -5.7348 -5.7348 -5.7348 2.0268 2.0268 2.0273 2.0273 4.7268 4.7269 4.7280 4.7280 4.7719 4.7719 4.7722 4.7722 8.6348 8.6348 8.6357 8.6357 10.0614 10.0614 10.0618 10.0618 k = 0.0061 0.0105 0.3069 ( 1890 PWs) bands (ev): -5.7380 -5.7380 -5.7379 -5.7379 2.0270 2.0271 2.0273 2.0273 4.7433 4.7433 4.7438 4.7439 4.7830 4.7830 4.7831 4.7831 8.6135 8.6135 8.6139 8.6139 10.0702 10.0703 10.0704 10.0704 k = 0.0000 0.0000 0.3069 ( 1894 PWs) bands (ev): -5.7390 -5.7390 -5.7390 -5.7390 2.0272 2.0272 2.0272 2.0272 4.7483 4.7483 4.7483 4.7483 4.7874 4.7874 4.7875 4.7875 8.6064 8.6064 8.6064 8.6064 10.0712 10.0712 10.0712 10.0712 k = 0.5000 0.2887 0.3069 ( 1876 PWs) bands (ev): -4.3731 -4.3731 -4.3731 -4.3731 -0.2637 -0.2637 -0.2637 -0.2637 3.6190 3.6190 3.6191 3.6191 3.6630 3.6630 3.6631 3.6631 7.6728 7.6728 7.6728 7.6728 8.6236 8.6236 8.6236 8.6236 k = 0.5000 0.2887 0.2951 ( 1880 PWs) bands (ev): -4.3962 -4.3962 -4.3501 -4.3501 -0.2897 -0.2897 -0.2346 -0.2346 3.5710 3.5710 3.5942 3.5942 3.6621 3.6621 3.7306 3.7306 7.6267 7.6267 7.7110 7.7110 8.6224 8.6224 8.6461 8.6461 k = 0.5000 0.2887 0.2833 ( 1876 PWs) bands (ev): -4.4193 -4.4193 -4.3272 -4.3272 -0.3124 -0.3124 -0.2025 -0.2025 3.4968 3.4968 3.5472 3.5472 3.7036 3.7036 3.7912 3.7912 7.5786 7.5786 7.7365 7.7365 8.6470 8.6470 8.6852 8.6852 k = 0.5000 0.2887 0.2715 ( 1888 PWs) bands (ev): -4.4422 -4.4422 -4.3046 -4.3046 -0.3319 -0.3319 -0.1675 -0.1675 3.4107 3.4107 3.5080 3.5080 3.7455 3.7455 3.8429 3.8429 7.5334 7.5334 7.7460 7.7460 8.6990 8.6990 8.7362 8.7362 k = 0.5000 0.2887 0.2597 ( 1878 PWs) bands (ev): -4.4649 -4.4649 -4.2823 -4.2823 -0.3480 -0.3480 -0.1298 -0.1298 3.3196 3.3196 3.4707 3.4707 3.7877 3.7877 3.8845 3.8845 7.4951 7.4951 7.7404 7.7404 8.7777 8.7777 8.7967 8.7967 k = 0.5000 0.2887 0.2479 ( 1874 PWs) bands (ev): -4.4873 -4.4873 -4.2605 -4.2605 -0.3608 -0.3608 -0.0895 -0.0895 3.2251 3.2251 3.4349 3.4349 3.8300 3.8300 3.9152 3.9152 7.4666 7.4666 7.7224 7.7224 8.8636 8.8636 8.8793 8.8793 k = 0.5000 0.2887 0.2361 ( 1874 PWs) bands (ev): -4.5092 -4.5092 -4.2393 -4.2393 -0.3701 -0.3701 -0.0468 -0.0468 3.1282 3.1282 3.4004 3.4004 3.8718 3.8718 3.9350 3.9350 7.4498 7.4498 7.6956 7.6956 8.9354 8.9354 8.9992 8.9992 k = 0.5000 0.2887 0.2243 ( 1878 PWs) bands (ev): -4.5307 -4.5307 -4.2187 -4.2187 -0.3761 -0.3761 -0.0018 -0.0018 3.0297 3.0297 3.3673 3.3673 3.9108 3.9108 3.9459 3.9459 7.4458 7.4458 7.6630 7.6630 9.0104 9.0104 9.1342 9.1342 k = 0.5000 0.2887 0.2125 ( 1882 PWs) bands (ev): -4.5516 -4.5516 -4.1988 -4.1988 -0.3787 -0.3787 0.0451 0.0451 2.9304 2.9304 3.3356 3.3356 3.9282 3.9282 3.9665 3.9665 7.4553 7.4553 7.6271 7.6271 9.0873 9.0873 9.2810 9.2810 k = 0.5000 0.2887 0.2007 ( 1890 PWs) bands (ev): -4.5717 -4.5717 -4.1797 -4.1797 -0.3781 -0.3781 0.0938 0.0938 2.8309 2.8309 3.3053 3.3053 3.9165 3.9165 4.0049 4.0049 7.4781 7.4781 7.5896 7.5896 9.1649 9.1649 9.4375 9.4375 k = 0.5000 0.2887 0.1889 ( 1886 PWs) bands (ev): -4.5912 -4.5912 -4.1614 -4.1614 -0.3742 -0.3742 0.1439 0.1439 2.7318 2.7318 3.2765 3.2765 3.8917 3.8917 4.0456 4.0456 7.5138 7.5138 7.5519 7.5519 9.2419 9.2419 9.6023 9.6023 k = 0.5000 0.2887 0.1771 ( 1882 PWs) bands (ev): -4.6098 -4.6098 -4.1441 -4.1441 -0.3673 -0.3673 0.1953 0.1953 2.6338 2.6338 3.2493 3.2493 3.8574 3.8574 4.0860 4.0860 7.5145 7.5145 7.5617 7.5617 9.3172 9.3172 9.7739 9.7739 k = 0.5000 0.2887 0.1653 ( 1882 PWs) bands (ev): -4.6275 -4.6275 -4.1278 -4.1278 -0.3576 -0.3576 0.2475 0.2475 2.5373 2.5373 3.2236 3.2236 3.8153 3.8153 4.1257 4.1257 7.4784 7.4784 7.6204 7.6204 9.3890 9.3890 9.9514 9.9514 k = 0.5000 0.2887 0.1535 ( 1890 PWs) bands (ev): -4.6443 -4.6443 -4.1125 -4.1125 -0.3452 -0.3452 0.3002 0.3002 2.4431 2.4431 3.1996 3.1996 3.7669 3.7669 4.1642 4.1642 7.4437 7.4437 7.6888 7.6888 9.4555 9.4555 10.1338 10.1338 k = 0.5000 0.2887 0.1417 ( 1892 PWs) bands (ev): -4.6600 -4.6600 -4.0983 -4.0983 -0.3304 -0.3304 0.3530 0.3530 2.3516 2.3516 3.1772 3.1772 3.7137 3.7137 4.2013 4.2013 7.4110 7.4110 7.7658 7.7658 9.5152 9.5152 10.3209 10.3209 k = 0.5000 0.2887 0.1298 ( 1898 PWs) bands (ev): -4.6747 -4.6747 -4.0851 -4.0851 -0.3136 -0.3136 0.4054 0.4054 2.2635 2.2635 3.1565 3.1565 3.6574 3.6574 4.2367 4.2367 7.3802 7.3802 7.8499 7.8499 9.5657 9.5657 10.5117 10.5117 k = 0.5000 0.2887 0.1180 ( 1898 PWs) bands (ev): -4.6883 -4.6883 -4.0731 -4.0731 -0.2952 -0.2952 0.4568 0.4568 2.1793 2.1793 3.1375 3.1375 3.5994 3.5994 4.2701 4.2701 7.3518 7.3518 7.9400 7.9400 9.6054 9.6054 10.4676 10.4676 k = 0.5000 0.2887 0.1062 ( 1894 PWs) bands (ev): -4.7007 -4.7007 -4.0622 -4.0622 -0.2756 -0.2756 0.5067 0.5067 2.0998 2.0998 3.1203 3.1203 3.5412 3.5412 4.3014 4.3014 7.3259 7.3259 8.0345 8.0345 9.6321 9.6321 10.3927 10.3927 k = 0.5000 0.2887 0.0944 ( 1894 PWs) bands (ev): -4.7119 -4.7119 -4.0524 -4.0524 -0.2554 -0.2554 0.5545 0.5545 2.0256 2.0256 3.1048 3.1048 3.4843 3.4843 4.3302 4.3302 7.3026 7.3026 8.1323 8.1323 9.6445 9.6445 10.3244 10.3244 k = 0.5000 0.2887 0.0826 ( 1890 PWs) bands (ev): -4.7219 -4.7219 -4.0438 -4.0438 -0.2351 -0.2351 0.5993 0.5993 1.9574 1.9574 3.0910 3.0910 3.4299 3.4299 4.3563 4.3563 7.2818 7.2818 8.2319 8.2319 9.6419 9.6419 10.2636 10.2636 k = 0.5000 0.2887 0.0708 ( 1890 PWs) bands (ev): -4.7306 -4.7306 -4.0363 -4.0363 -0.2155 -0.2155 0.6405 0.6405 1.8960 1.8960 3.0791 3.0791 3.3794 3.3794 4.3795 4.3795 7.2637 7.2637 8.3316 8.3316 9.6247 9.6247 10.2103 10.2103 k = 0.5000 0.2887 0.0590 ( 1890 PWs) bands (ev): -4.7380 -4.7380 -4.0300 -4.0300 -0.1972 -0.1972 0.6772 0.6772 1.8423 1.8423 3.0690 3.0690 3.3341 3.3341 4.3995 4.3995 7.2483 7.2483 8.4294 8.4294 9.5947 9.5947 10.1648 10.1648 k = 0.5000 0.2887 0.0472 ( 1900 PWs) bands (ev): -4.7441 -4.7441 -4.0249 -4.0249 -0.1809 -0.1809 0.7087 0.7087 1.7969 1.7969 3.0607 3.0607 3.2951 3.2951 4.4161 4.4161 7.2356 7.2356 8.5225 8.5225 9.5548 9.5548 10.1273 10.1273 k = 0.5000 0.2887 0.0354 ( 1900 PWs) bands (ev): -4.7489 -4.7489 -4.0209 -4.0209 -0.1673 -0.1673 0.7341 0.7341 1.7606 1.7606 3.0542 3.0542 3.2636 3.2636 4.4292 4.4292 7.2258 7.2258 8.6073 8.6073 9.5101 9.5101 10.0979 10.0979 k = 0.5000 0.2887 0.0236 ( 1904 PWs) bands (ev): -4.7523 -4.7523 -4.0180 -4.0180 -0.1571 -0.1571 0.7528 0.7528 1.7342 1.7342 3.0496 3.0496 3.2404 3.2404 4.4387 4.4387 7.2187 7.2187 8.6778 8.6778 9.4673 9.4673 10.0766 10.0766 k = 0.5000 0.2887 0.0118 ( 1902 PWs) bands (ev): -4.7543 -4.7543 -4.0163 -4.0163 -0.1508 -0.1508 0.7643 0.7643 1.7181 1.7181 3.0468 3.0468 3.2261 3.2261 4.4444 4.4444 7.2145 7.2145 8.7261 8.7261 9.4352 9.4352 10.0641 10.0641 k = 0.5000 0.2887-0.0000 ( 1902 PWs) bands (ev): -4.7550 -4.7550 -4.0157 -4.0157 -0.1486 -0.1486 0.7681 0.7681 1.7127 1.7127 3.0459 3.0459 3.2213 3.2213 4.4464 4.4464 7.2131 7.2131 8.7435 8.7435 9.4231 9.4231 10.0598 10.0598 k = 0.3333 0.5774-0.0000 ( 1905 PWs) bands (ev): -4.2065 -4.2046 -4.2037 -4.2037 0.6278 0.6387 0.6469 0.6469 1.0831 1.0831 2.6337 2.6426 2.6426 2.6452 2.8272 2.8272 7.5198 7.5198 11.5139 11.5139 11.6104 11.6374 11.6375 11.6461 k = 0.3333 0.5774 0.0118 ( 1905 PWs) bands (ev): -4.2063 -4.2044 -4.2035 -4.2035 0.6242 0.6350 0.6432 0.6432 1.0842 1.0842 2.6395 2.6483 2.6483 2.6510 2.8246 2.8246 7.5249 7.5249 11.5136 11.5136 11.5571 11.5809 11.5809 11.5854 k = 0.3333 0.5774 0.0236 ( 1905 PWs) bands (ev): -4.2057 -4.2038 -4.2029 -4.2029 0.6135 0.6242 0.6324 0.6324 1.0874 1.0874 2.6567 2.6653 2.6653 2.6680 2.8166 2.8166 7.5403 7.5403 11.4401 11.4578 11.4579 11.4612 11.5157 11.5157 k = 0.3333 0.5774 0.0354 ( 1896 PWs) bands (ev): -4.2047 -4.2028 -4.2018 -4.2018 0.5963 0.6066 0.6149 0.6149 1.0927 1.0927 2.6848 2.6929 2.6930 2.6958 2.8036 2.8036 7.5655 7.5655 11.2973 11.3129 11.3130 11.3143 11.5153 11.5153 k = 0.3333 0.5774 0.0472 ( 1887 PWs) bands (ev): -4.2033 -4.2014 -4.2004 -4.2004 0.5730 0.5830 0.5913 0.5914 1.1002 1.1002 2.7231 2.7295 2.7295 2.7337 2.7868 2.7868 7.6010 7.6010 11.1417 11.1555 11.1555 11.1561 11.5154 11.5154 k = 0.3333 0.5774 0.0590 ( 1890 PWs) bands (ev): -4.2015 -4.1996 -4.1987 -4.1987 0.5447 0.5542 0.5626 0.5626 1.1097 1.1097 2.7535 2.7535 2.7706 2.7807 2.7869 2.7869 7.6460 7.6460 10.9784 10.9907 10.9907 10.9909 11.5151 11.5151 k = 0.3333 0.5774 0.0708 ( 1896 PWs) bands (ev): -4.1993 -4.1975 -4.1965 -4.1965 0.5122 0.5212 0.5297 0.5297 1.1214 1.1214 2.7305 2.7305 2.8262 2.8359 2.8376 2.8376 7.7002 7.7002 10.8111 10.8222 10.8222 10.8222 11.5143 11.5143 k = 0.3333 0.5774 0.0826 ( 1881 PWs) bands (ev): -4.1968 -4.1951 -4.1941 -4.1941 0.4764 0.4849 0.4934 0.4935 1.1352 1.1352 2.6992 2.6992 2.8890 2.8982 2.8996 2.8996 7.7637 7.7637 10.6423 10.6522 10.6524 10.6524 11.5127 11.5127 k = 0.3333 0.5774 0.0944 ( 1881 PWs) bands (ev): -4.1941 -4.1924 -4.1914 -4.1914 0.4382 0.4461 0.4548 0.4548 1.1511 1.1511 2.6636 2.6636 2.9578 2.9665 2.9681 2.9681 7.8355 7.8355 10.4730 10.4820 10.4822 10.4822 11.5093 11.5093 k = 0.3333 0.5774 0.1062 ( 1887 PWs) bands (ev): -4.1911 -4.1894 -4.1884 -4.1884 0.3984 0.4059 0.4146 0.4146 1.1690 1.1690 2.6245 2.6245 3.0316 3.0398 3.0416 3.0417 7.9155 7.9155 10.3047 10.3129 10.3132 10.3132 11.5038 11.5038 k = 0.3333 0.5774 0.1180 ( 1887 PWs) bands (ev): -4.1879 -4.1863 -4.1852 -4.1852 0.3578 0.3648 0.3737 0.3737 1.1890 1.1890 2.5822 2.5822 3.1093 3.1170 3.1193 3.1193 8.0031 8.0031 10.1386 10.1460 10.1464 10.1464 11.4952 11.4952 k = 0.3333 0.5774 0.1298 ( 1881 PWs) bands (ev): -4.1845 -4.1829 -4.1819 -4.1819 0.3172 0.3236 0.3326 0.3326 1.2110 1.2110 2.5373 2.5373 3.1900 3.1972 3.1999 3.1999 8.0980 8.0980 9.9756 9.9824 9.9828 9.9828 11.4827 11.4827 k = 0.3333 0.5774 0.1417 ( 1881 PWs) bands (ev): -4.1810 -4.1795 -4.1784 -4.1784 0.2769 0.2828 0.2920 0.2920 1.2351 1.2351 2.4902 2.4902 3.2727 3.2795 3.2826 3.2826 8.1997 8.1997 9.8164 9.8227 9.8231 9.8231 11.4648 11.4648 k = 0.3333 0.5774 0.1535 ( 1878 PWs) bands (ev): -4.1774 -4.1760 -4.1749 -4.1749 0.2376 0.2431 0.2523 0.2523 1.2611 1.2611 2.4412 2.4412 3.3566 3.3629 3.3664 3.3665 8.3079 8.3079 9.6619 9.6678 9.6682 9.6682 11.4401 11.4401 k = 0.3333 0.5774 0.1653 ( 1884 PWs) bands (ev): -4.1738 -4.1725 -4.1713 -4.1713 0.1998 0.2047 0.2141 0.2141 1.2891 1.2891 2.3906 2.3906 3.4406 3.4464 3.4504 3.4504 8.4220 8.4220 9.5129 9.5183 9.5187 9.5187 11.4068 11.4068 k = 0.3333 0.5774 0.1771 ( 1884 PWs) bands (ev): -4.1702 -4.1690 -4.1678 -4.1678 0.1637 0.1682 0.1778 0.1778 1.3191 1.3191 2.3389 2.3389 3.5238 3.5292 3.5336 3.5336 8.5416 8.5416 9.3703 9.3753 9.3757 9.3757 11.3630 11.3630 k = 0.3333 0.5774 0.1889 ( 1887 PWs) bands (ev): -4.1667 -4.1656 -4.1644 -4.1644 0.1298 0.1339 0.1436 0.1436 1.3509 1.3509 2.2862 2.2862 3.6053 3.6102 3.6151 3.6151 8.6665 8.6665 9.2351 9.2396 9.2400 9.2400 11.3068 11.3068 k = 0.3333 0.5774 0.2007 ( 1893 PWs) bands (ev): -4.1634 -4.1624 -4.1611 -4.1611 0.0984 0.1020 0.1118 0.1118 1.3846 1.3846 2.2330 2.2330 3.6839 3.6885 3.6937 3.6937 8.7961 8.7961 9.1079 9.1120 9.1124 9.1124 11.2368 11.2368 k = 0.3333 0.5774 0.2125 ( 1887 PWs) bands (ev): -4.1602 -4.1593 -4.1580 -4.1580 0.0696 0.0728 0.0828 0.0828 1.4202 1.4202 2.1794 2.1794 3.7588 3.7628 3.7685 3.7685 8.9299 8.9299 8.9901 8.9938 8.9944 8.9944 11.1529 11.1529 k = 0.3333 0.5774 0.2243 ( 1887 PWs) bands (ev): -4.1573 -4.1565 -4.1552 -4.1552 0.0438 0.0466 0.0567 0.0567 1.4575 1.4575 2.1258 2.1258 3.8286 3.8322 3.8383 3.8383 8.8825 8.8858 8.8861 8.8861 9.0682 9.0682 11.0546 11.0546 k = 0.3333 0.5774 0.2361 ( 1887 PWs) bands (ev): -4.1547 -4.1540 -4.1526 -4.1526 0.0211 0.0234 0.0337 0.0337 1.4965 1.4965 2.0723 2.0723 3.8923 3.8955 3.9020 3.9020 8.7862 8.7890 8.7894 8.7895 9.2096 9.2096 10.9432 10.9432 k = 0.3333 0.5774 0.2479 ( 1884 PWs) bands (ev): -4.1524 -4.1518 -4.1503 -4.1503 0.0016 0.0036 0.0140 0.0140 1.5372 1.5372 2.0191 2.0191 3.9488 3.9515 3.9584 3.9584 8.7023 8.7047 8.7052 8.7052 9.3542 9.3542 10.8205 10.8205 k = 0.3333 0.5774 0.2597 ( 1878 PWs) bands (ev): -4.1504 -4.1499 -4.1484 -4.1484 -0.0144 -0.0129 -0.0023 -0.0022 1.5795 1.5795 1.9664 1.9664 3.9970 3.9991 4.0064 4.0064 8.6319 8.6339 8.6345 8.6345 9.5015 9.5015 10.6883 10.6883 k = 0.3333 0.5774 0.2715 ( 1878 PWs) bands (ev): -4.1488 -4.1485 -4.1469 -4.1469 -0.0270 -0.0258 -0.0150 -0.0150 1.6233 1.6233 1.9144 1.9144 4.0357 4.0374 4.0450 4.0450 8.5760 8.5775 8.5782 8.5782 9.6509 9.6509 10.5489 10.5489 k = 0.3333 0.5774 0.2833 ( 1884 PWs) bands (ev): -4.1477 -4.1474 -4.1458 -4.1458 -0.0360 -0.0352 -0.0242 -0.0242 1.6685 1.6685 1.8632 1.8632 4.0642 4.0653 4.0733 4.0733 8.5354 8.5364 8.5373 8.5373 9.8017 9.8017 10.4040 10.4040 k = 0.3333 0.5774 0.2951 ( 1896 PWs) bands (ev): -4.1469 -4.1468 -4.1452 -4.1452 -0.0413 -0.0409 -0.0298 -0.0298 1.7150 1.7150 1.8132 1.8132 4.0817 4.0822 4.0906 4.0906 8.5107 8.5112 8.5123 8.5123 9.9531 9.9531 10.2556 10.2556 k = 0.3333 0.5774 0.3069 ( 1890 PWs) bands (ev): -4.1467 -4.1467 -4.1449 -4.1449 -0.0430 -0.0430 -0.0316 -0.0316 1.7563 1.7563 1.7707 1.7707 4.0877 4.0878 4.0964 4.0964 8.5028 8.5028 8.5041 8.5041 10.0982 10.0982 10.1116 10.1116 Writing output data file AlP.save init_run : 2.47s CPU 11.86s WALL ( 1 calls) electrons : 230.59s CPU 237.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.13s WALL ( 1 calls) potinit : 0.23s CPU 1.32s WALL ( 1 calls) Called by electrons: c_bands : 230.52s CPU 236.72s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.80s WALL ( 1 calls) v_h : 0.03s CPU 0.09s WALL ( 1 calls) v_xc : 0.07s CPU 0.49s WALL ( 1 calls) newd : 0.18s CPU 0.35s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 349 calls) cegterg : 118.54s CPU 120.13s WALL ( 680 calls) Called by sum_band: Called by *egterg: h_psi : 59.02s CPU 63.72s WALL ( 11464 calls) s_psi : 1.78s CPU 3.07s WALL ( 11464 calls) g_psi : 0.11s CPU 0.23s WALL ( 10435 calls) cdiaghg : 38.05s CPU 37.33s WALL ( 10784 calls) cegterg:over : 11.42s CPU 9.29s WALL ( 10435 calls) cegterg:upda : 0.66s CPU 1.78s WALL ( 10435 calls) cegterg:last : 0.64s CPU 1.39s WALL ( 2132 calls) Called by h_psi: h_psi:vloc : 49.02s CPU 54.18s WALL ( 11464 calls) h_psi:vnl : 9.97s CPU 9.32s WALL ( 11464 calls) add_vuspsi : 0.79s CPU 2.30s WALL ( 11464 calls) General routines calbec : 9.16s CPU 6.95s WALL ( 11464 calls) fft : 0.34s CPU 1.35s WALL ( 15 calls) fftw : 47.65s CPU 52.14s WALL ( 632452 calls) davcio : 0.03s CPU 5.58s WALL ( 698 calls) Parallel routines fft_scatter : 34.43s CPU 37.78s WALL ( 632467 calls) PWSCF : 4m34.52s CPU 6m13.40s WALL This run was terminated on: 3:23:45 27Jun2015 =------------------------------------------------------------------------------= JOB DONE. 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