Program PWSCF v.5.1.1 starts on 27Aug2015 at 1:43:13 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: ./IrN.save/ file Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized 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 17 9 3 338 132 23 Max 18 10 4 343 149 26 Sum 847 463 151 16361 6615 1211 bravais-lattice index = 14 lattice parameter (alat) = 6.2001 a.u. unit-cell volume = 168.5351 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.200145 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Ir 9.00 192.21700 Ir( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 ) ( -1 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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 447 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022371 k( 2) = ( 0.0073529 -0.0042452 0.0060037), wk = 0.0022371 k( 3) = ( 0.0147059 -0.0084904 0.0120073), wk = 0.0022371 k( 4) = ( 0.0220588 -0.0127357 0.0180110), wk = 0.0022371 k( 5) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0022371 k( 6) = ( 0.0367647 -0.0212261 0.0300183), wk = 0.0022371 k( 7) = ( 0.0441177 -0.0254713 0.0360219), wk = 0.0022371 k( 8) = ( 0.0514706 -0.0297166 0.0420256), wk = 0.0022371 k( 9) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0022371 k( 10) = ( 0.0661765 -0.0382070 0.0540329), wk = 0.0022371 k( 11) = ( 0.0735294 -0.0424522 0.0600365), wk = 0.0022371 k( 12) = ( 0.0808824 -0.0466974 0.0660402), wk = 0.0022371 k( 13) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0022371 k( 14) = ( 0.0955882 -0.0551879 0.0780475), wk = 0.0022371 k( 15) = ( 0.1029412 -0.0594331 0.0840511), wk = 0.0022371 k( 16) = ( 0.1102941 -0.0636783 0.0900548), wk = 0.0022371 k( 17) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0022371 k( 18) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0022371 k( 19) = ( 0.1323529 -0.0764140 0.1080657), wk = 0.0022371 k( 20) = ( 0.1397059 -0.0806592 0.1140694), wk = 0.0022371 k( 21) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0022371 k( 22) = ( 0.1544118 -0.0891497 0.1260767), wk = 0.0022371 k( 23) = ( 0.1617647 -0.0933949 0.1320803), wk = 0.0022371 k( 24) = ( 0.1691177 -0.0976401 0.1380840), wk = 0.0022371 k( 25) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0022371 k( 26) = ( 0.1838235 -0.1061306 0.1500913), wk = 0.0022371 k( 27) = ( 0.1911765 -0.1103758 0.1560949), wk = 0.0022371 k( 28) = ( 0.1985294 -0.1146210 0.1620986), wk = 0.0022371 k( 29) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0022371 k( 30) = ( 0.2132353 -0.1231115 0.1741059), wk = 0.0022371 k( 31) = ( 0.2205882 -0.1273567 0.1801095), wk = 0.0022371 k( 32) = ( 0.2279412 -0.1316019 0.1861132), wk = 0.0022371 k( 33) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0022371 k( 34) = ( 0.2426471 -0.1400923 0.1981205), wk = 0.0022371 k( 35) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0022371 k( 36) = ( 0.2573529 -0.1485828 0.2101278), wk = 0.0022371 k( 37) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0022371 k( 38) = ( 0.2720588 -0.1570732 0.2221351), wk = 0.0022371 k( 39) = ( 0.2794118 -0.1613185 0.2281387), wk = 0.0022371 k( 40) = ( 0.2867647 -0.1655637 0.2341424), wk = 0.0022371 k( 41) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0022371 k( 42) = ( 0.3014706 -0.1740541 0.2461497), wk = 0.0022371 k( 43) = ( 0.3088235 -0.1782993 0.2521534), wk = 0.0022371 k( 44) = ( 0.3161765 -0.1825446 0.2581570), wk = 0.0022371 k( 45) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0022371 k( 46) = ( 0.3308823 -0.1910350 0.2701643), wk = 0.0022371 k( 47) = ( 0.3382353 -0.1952802 0.2761680), wk = 0.0022371 k( 48) = ( 0.3455882 -0.1995255 0.2821716), wk = 0.0022371 k( 49) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0022371 k( 50) = ( 0.3602941 -0.2080159 0.2941789), wk = 0.0022371 k( 51) = ( 0.3676471 -0.2122611 0.3001826), wk = 0.0022371 k( 52) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0022371 k( 53) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0022371 k( 54) = ( 0.3897059 -0.2249968 0.3181935), wk = 0.0022371 k( 55) = ( 0.3970588 -0.2292420 0.3241972), wk = 0.0022371 k( 56) = ( 0.4044118 -0.2334872 0.3302008), wk = 0.0022371 k( 57) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0022371 k( 58) = ( 0.4191177 -0.2419777 0.3422081), wk = 0.0022371 k( 59) = ( 0.4264706 -0.2462229 0.3482118), wk = 0.0022371 k( 60) = ( 0.4338235 -0.2504681 0.3542154), wk = 0.0022371 k( 61) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0022371 k( 62) = ( 0.4485294 -0.2589586 0.3662227), wk = 0.0022371 k( 63) = ( 0.4558823 -0.2632038 0.3722264), wk = 0.0022371 k( 64) = ( 0.4632353 -0.2674490 0.3782300), wk = 0.0022371 k( 65) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0022371 k( 66) = ( 0.4779412 -0.2759395 0.3902373), wk = 0.0022371 k( 67) = ( 0.4852941 -0.2801847 0.3962410), wk = 0.0022371 k( 68) = ( 0.4926471 -0.2844299 0.4022446), wk = 0.0022371 k( 69) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022371 k( 70) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022371 k( 71) = ( 0.5000000 -0.2801847 0.4142519), wk = 0.0022371 k( 72) = ( 0.5000000 -0.2716942 0.4202556), wk = 0.0022371 k( 73) = ( 0.5000000 -0.2632038 0.4262592), wk = 0.0022371 k( 74) = ( 0.5000000 -0.2547134 0.4322629), wk = 0.0022371 k( 75) = ( 0.5000000 -0.2462229 0.4382666), wk = 0.0022371 k( 76) = ( 0.5000000 -0.2377325 0.4442702), wk = 0.0022371 k( 77) = ( 0.5000000 -0.2292420 0.4502739), wk = 0.0022371 k( 78) = ( 0.5000000 -0.2207516 0.4562775), wk = 0.0022371 k( 79) = ( 0.5000000 -0.2122611 0.4622812), wk = 0.0022371 k( 80) = ( 0.5000000 -0.2037707 0.4682848), wk = 0.0022371 k( 81) = ( 0.5000000 -0.1952802 0.4742885), wk = 0.0022371 k( 82) = ( 0.5000000 -0.1867898 0.4802921), wk = 0.0022371 k( 83) = ( 0.5000000 -0.1782993 0.4862958), wk = 0.0022371 k( 84) = ( 0.5000000 -0.1698089 0.4922994), wk = 0.0022371 k( 85) = ( 0.5000000 -0.1613185 0.4983031), wk = 0.0022371 k( 86) = ( 0.5000000 -0.1528280 0.5043067), wk = 0.0022371 k( 87) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0022371 k( 88) = ( 0.5000000 -0.1358471 0.5163140), wk = 0.0022371 k( 89) = ( 0.5000000 -0.1273567 0.5223177), wk = 0.0022371 k( 90) = ( 0.5000000 -0.1188662 0.5283213), wk = 0.0022371 k( 91) = ( 0.5000000 -0.1103758 0.5343250), wk = 0.0022371 k( 92) = ( 0.5000000 -0.1018853 0.5403286), wk = 0.0022371 k( 93) = ( 0.5000000 -0.0933949 0.5463323), wk = 0.0022371 k( 94) = ( 0.5000000 -0.0849044 0.5523359), wk = 0.0022371 k( 95) = ( 0.5000000 -0.0764140 0.5583396), wk = 0.0022371 k( 96) = ( 0.5000000 -0.0679236 0.5643432), wk = 0.0022371 k( 97) = ( 0.5000000 -0.0594331 0.5703469), wk = 0.0022371 k( 98) = ( 0.5000000 -0.0509427 0.5763505), wk = 0.0022371 k( 99) = ( 0.5000000 -0.0424522 0.5823542), wk = 0.0022371 k( 100) = ( 0.5000000 -0.0339618 0.5883578), wk = 0.0022371 k( 101) = ( 0.5000000 -0.0254713 0.5943615), wk = 0.0022371 k( 102) = ( 0.5000000 -0.0169809 0.6003651), wk = 0.0022371 k( 103) = ( 0.5000000 -0.0084904 0.6063688), wk = 0.0022371 k( 104) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022371 k( 105) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022371 k( 106) = ( 0.4947917 0.0090211 0.6123724), wk = 0.0022371 k( 107) = ( 0.4895833 0.0180422 0.6123724), wk = 0.0022371 k( 108) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0022371 k( 109) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0022371 k( 110) = ( 0.4739583 0.0451055 0.6123724), wk = 0.0022371 k( 111) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0022371 k( 112) = ( 0.4635417 0.0631477 0.6123724), wk = 0.0022371 k( 113) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0022371 k( 114) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0022371 k( 115) = ( 0.4479167 0.0902110 0.6123724), wk = 0.0022371 k( 116) = ( 0.4427083 0.0992321 0.6123724), wk = 0.0022371 k( 117) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0022371 k( 118) = ( 0.4322917 0.1172743 0.6123724), wk = 0.0022371 k( 119) = ( 0.4270833 0.1262954 0.6123724), wk = 0.0022371 k( 120) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0022371 k( 121) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0022371 k( 122) = ( 0.4114583 0.1533587 0.6123724), wk = 0.0022371 k( 123) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0022371 k( 124) = ( 0.4010417 0.1714009 0.6123724), wk = 0.0022371 k( 125) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0022371 k( 126) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0022371 k( 127) = ( 0.3854167 0.1984641 0.6123724), wk = 0.0022371 k( 128) = ( 0.3802083 0.2074853 0.6123724), wk = 0.0022371 k( 129) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022371 k( 130) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022371 k( 131) = ( 0.3697917 0.2134993 0.6038673), wk = 0.0022371 k( 132) = ( 0.3645833 0.2104923 0.5953621), wk = 0.0022371 k( 133) = ( 0.3593750 0.2074853 0.5868569), wk = 0.0022371 k( 134) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0022371 k( 135) = ( 0.3489583 0.2014712 0.5698466), wk = 0.0022371 k( 136) = ( 0.3437500 0.1984642 0.5613414), wk = 0.0022371 k( 137) = ( 0.3385417 0.1954571 0.5528362), wk = 0.0022371 k( 138) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0022371 k( 139) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0022371 k( 140) = ( 0.3229167 0.1864360 0.5273207), wk = 0.0022371 k( 141) = ( 0.3177083 0.1834290 0.5188155), wk = 0.0022371 k( 142) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0022371 k( 143) = ( 0.3072917 0.1774149 0.5018052), wk = 0.0022371 k( 144) = ( 0.3020833 0.1744079 0.4933000), wk = 0.0022371 k( 145) = ( 0.2968750 0.1714009 0.4847948), wk = 0.0022371 k( 146) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0022371 k( 147) = ( 0.2864583 0.1653868 0.4677845), wk = 0.0022371 k( 148) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0022371 k( 149) = ( 0.2760417 0.1593727 0.4507741), wk = 0.0022371 k( 150) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0022371 k( 151) = ( 0.2656250 0.1533587 0.4337638), wk = 0.0022371 k( 152) = ( 0.2604167 0.1503516 0.4252586), wk = 0.0022371 k( 153) = ( 0.2552083 0.1473446 0.4167535), wk = 0.0022371 k( 154) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0022371 k( 155) = ( 0.2447917 0.1413305 0.3997431), wk = 0.0022371 k( 156) = ( 0.2395833 0.1383235 0.3912380), wk = 0.0022371 k( 157) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0022371 k( 158) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0022371 k( 159) = ( 0.2239583 0.1293024 0.3657224), wk = 0.0022371 k( 160) = ( 0.2187500 0.1262954 0.3572173), wk = 0.0022371 k( 161) = ( 0.2135417 0.1232883 0.3487121), wk = 0.0022371 k( 162) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0022371 k( 163) = ( 0.2031250 0.1172743 0.3317017), wk = 0.0022371 k( 164) = ( 0.1979167 0.1142672 0.3231966), wk = 0.0022371 k( 165) = ( 0.1927083 0.1112602 0.3146914), wk = 0.0022371 k( 166) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0022371 k( 167) = ( 0.1822917 0.1052461 0.2976810), wk = 0.0022371 k( 168) = ( 0.1770833 0.1022391 0.2891759), wk = 0.0022371 k( 169) = ( 0.1718750 0.0992321 0.2806707), wk = 0.0022371 k( 170) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0022371 k( 171) = ( 0.1614583 0.0932180 0.2636604), wk = 0.0022371 k( 172) = ( 0.1562500 0.0902110 0.2551552), wk = 0.0022371 k( 173) = ( 0.1510417 0.0872039 0.2466500), wk = 0.0022371 k( 174) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0022371 k( 175) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0022371 k( 176) = ( 0.1354167 0.0781829 0.2211345), wk = 0.0022371 k( 177) = ( 0.1302083 0.0751758 0.2126293), wk = 0.0022371 k( 178) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0022371 k( 179) = ( 0.1197917 0.0691618 0.1956190), wk = 0.0022371 k( 180) = ( 0.1145833 0.0661547 0.1871138), wk = 0.0022371 k( 181) = ( 0.1093750 0.0631477 0.1786086), wk = 0.0022371 k( 182) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0022371 k( 183) = ( 0.0989583 0.0571336 0.1615983), wk = 0.0022371 k( 184) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0022371 k( 185) = ( 0.0885417 0.0511196 0.1445879), wk = 0.0022371 k( 186) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0022371 k( 187) = ( 0.0781250 0.0451055 0.1275776), wk = 0.0022371 k( 188) = ( 0.0729167 0.0420985 0.1190724), wk = 0.0022371 k( 189) = ( 0.0677083 0.0390914 0.1105673), wk = 0.0022371 k( 190) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0022371 k( 191) = ( 0.0572917 0.0330774 0.0935569), wk = 0.0022371 k( 192) = ( 0.0520833 0.0300703 0.0850517), wk = 0.0022371 k( 193) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0022371 k( 194) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0022371 k( 195) = ( 0.0364583 0.0210492 0.0595362), wk = 0.0022371 k( 196) = ( 0.0312500 0.0180422 0.0510310), wk = 0.0022371 k( 197) = ( 0.0260417 0.0150352 0.0425259), wk = 0.0022371 k( 198) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0022371 k( 199) = ( 0.0156250 0.0090211 0.0255155), wk = 0.0022371 k( 200) = ( 0.0104167 0.0060141 0.0170103), wk = 0.0022371 k( 201) = ( 0.0052083 0.0030070 0.0085052), wk = 0.0022371 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022371 k( 203) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022371 k( 204) = ( 0.0084746 0.0048928 0.0034597), wk = 0.0022371 k( 205) = ( 0.0169491 0.0097856 0.0069195), wk = 0.0022371 k( 206) = ( 0.0254237 0.0146784 0.0103792), wk = 0.0022371 k( 207) = ( 0.0338983 0.0195712 0.0138389), wk = 0.0022371 k( 208) = ( 0.0423729 0.0244640 0.0172987), wk = 0.0022371 k( 209) = ( 0.0508475 0.0293568 0.0207584), wk = 0.0022371 k( 210) = ( 0.0593220 0.0342496 0.0242181), wk = 0.0022371 k( 211) = ( 0.0677966 0.0391424 0.0276779), wk = 0.0022371 k( 212) = ( 0.0762712 0.0440352 0.0311376), wk = 0.0022371 k( 213) = ( 0.0847458 0.0489280 0.0345973), wk = 0.0022371 k( 214) = ( 0.0932203 0.0538208 0.0380570), wk = 0.0022371 k( 215) = ( 0.1016949 0.0587136 0.0415168), wk = 0.0022371 k( 216) = ( 0.1101695 0.0636064 0.0449765), wk = 0.0022371 k( 217) = ( 0.1186441 0.0684992 0.0484362), wk = 0.0022371 k( 218) = ( 0.1271186 0.0733920 0.0518960), wk = 0.0022371 k( 219) = ( 0.1355932 0.0782848 0.0553557), wk = 0.0022371 k( 220) = ( 0.1440678 0.0831776 0.0588154), wk = 0.0022371 k( 221) = ( 0.1525424 0.0880704 0.0622752), wk = 0.0022371 k( 222) = ( 0.1610169 0.0929632 0.0657349), wk = 0.0022371 k( 223) = ( 0.1694915 0.0978560 0.0691946), wk = 0.0022371 k( 224) = ( 0.1779661 0.1027488 0.0726544), wk = 0.0022371 k( 225) = ( 0.1864407 0.1076416 0.0761141), wk = 0.0022371 k( 226) = ( 0.1949153 0.1125344 0.0795738), wk = 0.0022371 k( 227) = ( 0.2033898 0.1174272 0.0830336), wk = 0.0022371 k( 228) = ( 0.2118644 0.1223200 0.0864933), wk = 0.0022371 k( 229) = ( 0.2203390 0.1272128 0.0899530), wk = 0.0022371 k( 230) = ( 0.2288136 0.1321056 0.0934127), wk = 0.0022371 k( 231) = ( 0.2372881 0.1369984 0.0968725), wk = 0.0022371 k( 232) = ( 0.2457627 0.1418912 0.1003322), wk = 0.0022371 k( 233) = ( 0.2542373 0.1467840 0.1037919), wk = 0.0022371 k( 234) = ( 0.2627119 0.1516768 0.1072517), wk = 0.0022371 k( 235) = ( 0.2711864 0.1565696 0.1107114), wk = 0.0022371 k( 236) = ( 0.2796610 0.1614624 0.1141711), wk = 0.0022371 k( 237) = ( 0.2881356 0.1663552 0.1176309), wk = 0.0022371 k( 238) = ( 0.2966102 0.1712480 0.1210906), wk = 0.0022371 k( 239) = ( 0.3050848 0.1761408 0.1245503), wk = 0.0022371 k( 240) = ( 0.3135593 0.1810336 0.1280101), wk = 0.0022371 k( 241) = ( 0.3220339 0.1859264 0.1314698), wk = 0.0022371 k( 242) = ( 0.3305085 0.1908192 0.1349295), wk = 0.0022371 k( 243) = ( 0.3389831 0.1957120 0.1383893), wk = 0.0022371 k( 244) = ( 0.3474576 0.2006048 0.1418490), wk = 0.0022371 k( 245) = ( 0.3559322 0.2054976 0.1453087), wk = 0.0022371 k( 246) = ( 0.3644068 0.2103904 0.1487684), wk = 0.0022371 k( 247) = ( 0.3728814 0.2152832 0.1522282), wk = 0.0022371 k( 248) = ( 0.3813559 0.2201759 0.1556879), wk = 0.0022371 k( 249) = ( 0.3898305 0.2250687 0.1591476), wk = 0.0022371 k( 250) = ( 0.3983051 0.2299615 0.1626074), wk = 0.0022371 k( 251) = ( 0.4067797 0.2348543 0.1660671), wk = 0.0022371 k( 252) = ( 0.4152542 0.2397471 0.1695268), wk = 0.0022371 k( 253) = ( 0.4237288 0.2446399 0.1729866), wk = 0.0022371 k( 254) = ( 0.4322034 0.2495327 0.1764463), wk = 0.0022371 k( 255) = ( 0.4406780 0.2544255 0.1799060), wk = 0.0022371 k( 256) = ( 0.4491525 0.2593183 0.1833658), wk = 0.0022371 k( 257) = ( 0.4576271 0.2642111 0.1868255), wk = 0.0022371 k( 258) = ( 0.4661017 0.2691039 0.1902852), wk = 0.0022371 k( 259) = ( 0.4745763 0.2739967 0.1937450), wk = 0.0022371 k( 260) = ( 0.4830508 0.2788895 0.1972047), wk = 0.0022371 k( 261) = ( 0.4915254 0.2837823 0.2006644), wk = 0.0022371 k( 262) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022371 k( 263) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022371 k( 264) = ( 0.5029762 0.2800836 0.2089842), wk = 0.0022371 k( 265) = ( 0.5059524 0.2714921 0.2138443), wk = 0.0022371 k( 266) = ( 0.5089286 0.2629006 0.2187044), wk = 0.0022371 k( 267) = ( 0.5119048 0.2543091 0.2235645), wk = 0.0022371 k( 268) = ( 0.5148810 0.2457175 0.2284246), wk = 0.0022371 k( 269) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0022371 k( 270) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0022371 k( 271) = ( 0.5238095 0.2199430 0.2430049), wk = 0.0022371 k( 272) = ( 0.5267857 0.2113514 0.2478650), wk = 0.0022371 k( 273) = ( 0.5297619 0.2027599 0.2527251), wk = 0.0022371 k( 274) = ( 0.5327381 0.1941684 0.2575852), wk = 0.0022371 k( 275) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0022371 k( 276) = ( 0.5386905 0.1769854 0.2673054), wk = 0.0022371 k( 277) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0022371 k( 278) = ( 0.5446429 0.1598023 0.2770256), wk = 0.0022371 k( 279) = ( 0.5476190 0.1512108 0.2818857), wk = 0.0022371 k( 280) = ( 0.5505952 0.1426193 0.2867458), wk = 0.0022371 k( 281) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0022371 k( 282) = ( 0.5565476 0.1254362 0.2964660), wk = 0.0022371 k( 283) = ( 0.5595238 0.1168447 0.3013261), wk = 0.0022371 k( 284) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0022371 k( 285) = ( 0.5654762 0.0996617 0.3110463), wk = 0.0022371 k( 286) = ( 0.5684524 0.0910701 0.3159064), wk = 0.0022371 k( 287) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0022371 k( 288) = ( 0.5744048 0.0738871 0.3256266), wk = 0.0022371 k( 289) = ( 0.5773810 0.0652956 0.3304867), wk = 0.0022371 k( 290) = ( 0.5803571 0.0567040 0.3353468), wk = 0.0022371 k( 291) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0022371 k( 292) = ( 0.5863095 0.0395210 0.3450670), wk = 0.0022371 k( 293) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0022371 k( 294) = ( 0.5922619 0.0223380 0.3547872), wk = 0.0022371 k( 295) = ( 0.5952381 0.0137464 0.3596473), wk = 0.0022371 k( 296) = ( 0.5982143 0.0051549 0.3645074), wk = 0.0022371 k( 297) = ( 0.6011905 -0.0034366 0.3693675), wk = 0.0022371 k( 298) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0022371 k( 299) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0022371 k( 300) = ( 0.6101190 -0.0292112 0.3839478), wk = 0.0022371 k( 301) = ( 0.6130952 -0.0378027 0.3888079), wk = 0.0022371 k( 302) = ( 0.6160714 -0.0463942 0.3936680), wk = 0.0022371 k( 303) = ( 0.6190476 -0.0549857 0.3985281), wk = 0.0022371 k( 304) = ( 0.6220238 -0.0635773 0.4033882), wk = 0.0022371 k( 305) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022371 k( 306) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022371 k( 307) = ( 0.6197917 -0.0691618 0.4167535), wk = 0.0022371 k( 308) = ( 0.6145833 -0.0661547 0.4252586), wk = 0.0022371 k( 309) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0022371 k( 310) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0022371 k( 311) = ( 0.5989583 -0.0571336 0.4507742), wk = 0.0022371 k( 312) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0022371 k( 313) = ( 0.5885417 -0.0511196 0.4677845), wk = 0.0022371 k( 314) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0022371 k( 315) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0022371 k( 316) = ( 0.5729167 -0.0420985 0.4933000), wk = 0.0022371 k( 317) = ( 0.5677083 -0.0390914 0.5018052), wk = 0.0022371 k( 318) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0022371 k( 319) = ( 0.5572917 -0.0330774 0.5188155), wk = 0.0022371 k( 320) = ( 0.5520833 -0.0300703 0.5273207), wk = 0.0022371 k( 321) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0022371 k( 322) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0022371 k( 323) = ( 0.5364583 -0.0210492 0.5528362), wk = 0.0022371 k( 324) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0022371 k( 325) = ( 0.5260417 -0.0150352 0.5698466), wk = 0.0022371 k( 326) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0022371 k( 327) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0022371 k( 328) = ( 0.5104167 -0.0060141 0.5953621), wk = 0.0022371 k( 329) = ( 0.5052083 -0.0030070 0.6038673), wk = 0.0022371 k( 330) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022371 k( 331) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022371 k( 332) = ( 0.5000000 0.0060141 0.6038673), wk = 0.0022371 k( 333) = ( 0.5000000 0.0120281 0.5953621), wk = 0.0022371 k( 334) = ( 0.5000000 0.0180422 0.5868569), wk = 0.0022371 k( 335) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0022371 k( 336) = ( 0.5000000 0.0300703 0.5698466), wk = 0.0022371 k( 337) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0022371 k( 338) = ( 0.5000000 0.0420985 0.5528362), wk = 0.0022371 k( 339) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0022371 k( 340) = ( 0.5000000 0.0541266 0.5358259), wk = 0.0022371 k( 341) = ( 0.5000000 0.0601406 0.5273207), wk = 0.0022371 k( 342) = ( 0.5000000 0.0661547 0.5188155), wk = 0.0022371 k( 343) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0022371 k( 344) = ( 0.5000000 0.0781828 0.5018052), wk = 0.0022371 k( 345) = ( 0.5000000 0.0841969 0.4933000), wk = 0.0022371 k( 346) = ( 0.5000000 0.0902110 0.4847948), wk = 0.0022371 k( 347) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0022371 k( 348) = ( 0.5000000 0.1022391 0.4677845), wk = 0.0022371 k( 349) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0022371 k( 350) = ( 0.5000000 0.1142672 0.4507742), wk = 0.0022371 k( 351) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0022371 k( 352) = ( 0.5000000 0.1262954 0.4337638), wk = 0.0022371 k( 353) = ( 0.5000000 0.1323094 0.4252586), wk = 0.0022371 k( 354) = ( 0.5000000 0.1383235 0.4167535), wk = 0.0022371 k( 355) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0022371 k( 356) = ( 0.5000000 0.1503516 0.3997431), wk = 0.0022371 k( 357) = ( 0.5000000 0.1563657 0.3912379), wk = 0.0022371 k( 358) = ( 0.5000000 0.1623798 0.3827328), wk = 0.0022371 k( 359) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0022371 k( 360) = ( 0.5000000 0.1744079 0.3657224), wk = 0.0022371 k( 361) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0022371 k( 362) = ( 0.5000000 0.1864360 0.3487121), wk = 0.0022371 k( 363) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0022371 k( 364) = ( 0.5000000 0.1984642 0.3317017), wk = 0.0022371 k( 365) = ( 0.5000000 0.2044782 0.3231966), wk = 0.0022371 k( 366) = ( 0.5000000 0.2104923 0.3146914), wk = 0.0022371 k( 367) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0022371 k( 368) = ( 0.5000000 0.2225204 0.2976811), wk = 0.0022371 k( 369) = ( 0.5000000 0.2285345 0.2891759), wk = 0.0022371 k( 370) = ( 0.5000000 0.2345485 0.2806707), wk = 0.0022371 k( 371) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0022371 k( 372) = ( 0.5000000 0.2465767 0.2636603), wk = 0.0022371 k( 373) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0022371 k( 374) = ( 0.5000000 0.2586048 0.2466500), wk = 0.0022371 k( 375) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0022371 k( 376) = ( 0.5000000 0.2706329 0.2296397), wk = 0.0022371 k( 377) = ( 0.5000000 0.2766470 0.2211345), wk = 0.0022371 k( 378) = ( 0.5000000 0.2826611 0.2126293), wk = 0.0022371 k( 379) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022371 k( 380) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022371 k( 381) = ( 0.4970238 0.2869568 0.2138443), wk = 0.0022371 k( 382) = ( 0.4940476 0.2852385 0.2235645), wk = 0.0022371 k( 383) = ( 0.4910714 0.2835202 0.2332847), wk = 0.0022371 k( 384) = ( 0.4880952 0.2818019 0.2430049), wk = 0.0022371 k( 385) = ( 0.4851190 0.2800836 0.2527251), wk = 0.0022371 k( 386) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0022371 k( 387) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0022371 k( 388) = ( 0.4761905 0.2749287 0.2818857), wk = 0.0022371 k( 389) = ( 0.4732143 0.2732104 0.2916059), wk = 0.0022371 k( 390) = ( 0.4702381 0.2714921 0.3013261), wk = 0.0022371 k( 391) = ( 0.4672619 0.2697738 0.3110463), wk = 0.0022371 k( 392) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0022371 k( 393) = ( 0.4613095 0.2663372 0.3304867), wk = 0.0022371 k( 394) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0022371 k( 395) = ( 0.4553571 0.2629006 0.3499271), wk = 0.0022371 k( 396) = ( 0.4523810 0.2611823 0.3596473), wk = 0.0022371 k( 397) = ( 0.4494048 0.2594640 0.3693675), wk = 0.0022371 k( 398) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0022371 k( 399) = ( 0.4434524 0.2560274 0.3888079), wk = 0.0022371 k( 400) = ( 0.4404762 0.2543090 0.3985281), wk = 0.0022371 k( 401) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0022371 k( 402) = ( 0.4345238 0.2508724 0.4179685), wk = 0.0022371 k( 403) = ( 0.4315476 0.2491541 0.4276887), wk = 0.0022371 k( 404) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0022371 k( 405) = ( 0.4255952 0.2457175 0.4471291), wk = 0.0022371 k( 406) = ( 0.4226190 0.2439992 0.4568493), wk = 0.0022371 k( 407) = ( 0.4196429 0.2422809 0.4665695), wk = 0.0022371 k( 408) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0022371 k( 409) = ( 0.4136905 0.2388443 0.4860099), wk = 0.0022371 k( 410) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0022371 k( 411) = ( 0.4077381 0.2354077 0.5054503), wk = 0.0022371 k( 412) = ( 0.4047619 0.2336894 0.5151705), wk = 0.0022371 k( 413) = ( 0.4017857 0.2319711 0.5248907), wk = 0.0022371 k( 414) = ( 0.3988095 0.2302528 0.5346109), wk = 0.0022371 k( 415) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0022371 k( 416) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0022371 k( 417) = ( 0.3898810 0.2250979 0.5637715), wk = 0.0022371 k( 418) = ( 0.3869048 0.2233796 0.5734917), wk = 0.0022371 k( 419) = ( 0.3839286 0.2216613 0.5832118), wk = 0.0022371 k( 420) = ( 0.3809524 0.2199430 0.5929320), wk = 0.0022371 k( 421) = ( 0.3779762 0.2182247 0.6026522), wk = 0.0022371 k( 422) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022371 k( 423) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022371 k( 424) = ( 0.6197917 -0.0811899 0.4082483), wk = 0.0022371 k( 425) = ( 0.6145833 -0.0902110 0.4082483), wk = 0.0022371 k( 426) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0022371 k( 427) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0022371 k( 428) = ( 0.5989583 -0.1172743 0.4082483), wk = 0.0022371 k( 429) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0022371 k( 430) = ( 0.5885417 -0.1353165 0.4082483), wk = 0.0022371 k( 431) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0022371 k( 432) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0022371 k( 433) = ( 0.5729167 -0.1623798 0.4082483), wk = 0.0022371 k( 434) = ( 0.5677083 -0.1714009 0.4082483), wk = 0.0022371 k( 435) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0022371 k( 436) = ( 0.5572917 -0.1894431 0.4082483), wk = 0.0022371 k( 437) = ( 0.5520833 -0.1984641 0.4082483), wk = 0.0022371 k( 438) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0022371 k( 439) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0022371 k( 440) = ( 0.5364583 -0.2255274 0.4082483), wk = 0.0022371 k( 441) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0022371 k( 442) = ( 0.5260417 -0.2435697 0.4082483), wk = 0.0022371 k( 443) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0022371 k( 444) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0022371 k( 445) = ( 0.5104167 -0.2706329 0.4082483), wk = 0.0022371 k( 446) = ( 0.5052083 -0.2796540 0.4082483), wk = 0.0022371 k( 447) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022371 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022371 k( 2) = ( 0.0073529 0.0000000 0.0073529), wk = 0.0022371 k( 3) = ( 0.0147059 0.0000000 0.0147059), wk = 0.0022371 k( 4) = ( 0.0220588 0.0000000 0.0220588), wk = 0.0022371 k( 5) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0022371 k( 6) = ( 0.0367647 -0.0000000 0.0367647), wk = 0.0022371 k( 7) = ( 0.0441177 0.0000000 0.0441177), wk = 0.0022371 k( 8) = ( 0.0514706 -0.0000000 0.0514706), wk = 0.0022371 k( 9) = ( 0.0588235 0.0000000 0.0588235), wk = 0.0022371 k( 10) = ( 0.0661765 -0.0000000 0.0661765), wk = 0.0022371 k( 11) = ( 0.0735294 -0.0000000 0.0735294), wk = 0.0022371 k( 12) = ( 0.0808824 0.0000000 0.0808824), wk = 0.0022371 k( 13) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0022371 k( 14) = ( 0.0955882 0.0000000 0.0955882), wk = 0.0022371 k( 15) = ( 0.1029412 -0.0000000 0.1029412), wk = 0.0022371 k( 16) = ( 0.1102941 0.0000000 0.1102941), wk = 0.0022371 k( 17) = ( 0.1176471 0.0000000 0.1176471), wk = 0.0022371 k( 18) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0022371 k( 19) = ( 0.1323529 -0.0000000 0.1323529), wk = 0.0022371 k( 20) = ( 0.1397059 0.0000000 0.1397059), wk = 0.0022371 k( 21) = ( 0.1470588 -0.0000000 0.1470588), wk = 0.0022371 k( 22) = ( 0.1544118 0.0000000 0.1544118), wk = 0.0022371 k( 23) = ( 0.1617647 0.0000000 0.1617647), wk = 0.0022371 k( 24) = ( 0.1691177 0.0000000 0.1691177), wk = 0.0022371 k( 25) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0022371 k( 26) = ( 0.1838235 0.0000000 0.1838235), wk = 0.0022371 k( 27) = ( 0.1911765 0.0000000 0.1911765), wk = 0.0022371 k( 28) = ( 0.1985294 0.0000000 0.1985294), wk = 0.0022371 k( 29) = ( 0.2058823 -0.0000000 0.2058824), wk = 0.0022371 k( 30) = ( 0.2132353 0.0000000 0.2132353), wk = 0.0022371 k( 31) = ( 0.2205882 0.0000000 0.2205882), wk = 0.0022371 k( 32) = ( 0.2279412 0.0000000 0.2279412), wk = 0.0022371 k( 33) = ( 0.2352941 0.0000000 0.2352941), wk = 0.0022371 k( 34) = ( 0.2426471 0.0000000 0.2426471), wk = 0.0022371 k( 35) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0022371 k( 36) = ( 0.2573529 0.0000000 0.2573529), wk = 0.0022371 k( 37) = ( 0.2647059 -0.0000000 0.2647059), wk = 0.0022371 k( 38) = ( 0.2720588 0.0000000 0.2720588), wk = 0.0022371 k( 39) = ( 0.2794118 0.0000000 0.2794118), wk = 0.0022371 k( 40) = ( 0.2867647 -0.0000000 0.2867647), wk = 0.0022371 k( 41) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0022371 k( 42) = ( 0.3014706 0.0000000 0.3014706), wk = 0.0022371 k( 43) = ( 0.3088235 -0.0000000 0.3088235), wk = 0.0022371 k( 44) = ( 0.3161765 0.0000000 0.3161765), wk = 0.0022371 k( 45) = ( 0.3235294 0.0000000 0.3235294), wk = 0.0022371 k( 46) = ( 0.3308823 0.0000000 0.3308823), wk = 0.0022371 k( 47) = ( 0.3382353 0.0000000 0.3382353), wk = 0.0022371 k( 48) = ( 0.3455882 0.0000000 0.3455882), wk = 0.0022371 k( 49) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0022371 k( 50) = ( 0.3602941 0.0000000 0.3602941), wk = 0.0022371 k( 51) = ( 0.3676471 0.0000000 0.3676471), wk = 0.0022371 k( 52) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0022371 k( 53) = ( 0.3823529 0.0000000 0.3823529), wk = 0.0022371 k( 54) = ( 0.3897059 0.0000000 0.3897059), wk = 0.0022371 k( 55) = ( 0.3970588 0.0000000 0.3970588), wk = 0.0022371 k( 56) = ( 0.4044118 -0.0000000 0.4044118), wk = 0.0022371 k( 57) = ( 0.4117647 0.0000000 0.4117647), wk = 0.0022371 k( 58) = ( 0.4191177 -0.0000000 0.4191177), wk = 0.0022371 k( 59) = ( 0.4264706 -0.0000000 0.4264706), wk = 0.0022371 k( 60) = ( 0.4338235 -0.0000000 0.4338235), wk = 0.0022371 k( 61) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0022371 k( 62) = ( 0.4485294 0.0000000 0.4485294), wk = 0.0022371 k( 63) = ( 0.4558823 0.0000000 0.4558824), wk = 0.0022371 k( 64) = ( 0.4632353 0.0000000 0.4632353), wk = 0.0022371 k( 65) = ( 0.4705882 0.0000000 0.4705882), wk = 0.0022371 k( 66) = ( 0.4779412 0.0000000 0.4779412), wk = 0.0022371 k( 67) = ( 0.4852941 0.0000000 0.4852941), wk = 0.0022371 k( 68) = ( 0.4926471 0.0000000 0.4926471), wk = 0.0022371 k( 69) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022371 k( 70) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022371 k( 71) = ( 0.5000000 0.0073529 0.5073529), wk = 0.0022371 k( 72) = ( 0.5000000 0.0147059 0.5147059), wk = 0.0022371 k( 73) = ( 0.5000000 0.0220588 0.5220588), wk = 0.0022371 k( 74) = ( 0.5000000 0.0294118 0.5294118), wk = 0.0022371 k( 75) = ( 0.5000000 0.0367647 0.5367647), wk = 0.0022371 k( 76) = ( 0.5000000 0.0441177 0.5441177), wk = 0.0022371 k( 77) = ( 0.5000000 0.0514706 0.5514706), wk = 0.0022371 k( 78) = ( 0.5000000 0.0588235 0.5588235), wk = 0.0022371 k( 79) = ( 0.5000000 0.0661765 0.5661765), wk = 0.0022371 k( 80) = ( 0.5000000 0.0735294 0.5735294), wk = 0.0022371 k( 81) = ( 0.5000000 0.0808824 0.5808824), wk = 0.0022371 k( 82) = ( 0.5000000 0.0882353 0.5882353), wk = 0.0022371 k( 83) = ( 0.5000000 0.0955882 0.5955882), wk = 0.0022371 k( 84) = ( 0.5000000 0.1029412 0.6029412), wk = 0.0022371 k( 85) = ( 0.5000000 0.1102941 0.6102941), wk = 0.0022371 k( 86) = ( 0.5000000 0.1176471 0.6176471), wk = 0.0022371 k( 87) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0022371 k( 88) = ( 0.5000000 0.1323529 0.6323529), wk = 0.0022371 k( 89) = ( 0.5000000 0.1397059 0.6397059), wk = 0.0022371 k( 90) = ( 0.5000000 0.1470588 0.6470588), wk = 0.0022371 k( 91) = ( 0.5000000 0.1544118 0.6544118), wk = 0.0022371 k( 92) = ( 0.5000000 0.1617647 0.6617647), wk = 0.0022371 k( 93) = ( 0.5000000 0.1691177 0.6691177), wk = 0.0022371 k( 94) = ( 0.5000000 0.1764706 0.6764706), wk = 0.0022371 k( 95) = ( 0.5000000 0.1838235 0.6838235), wk = 0.0022371 k( 96) = ( 0.5000000 0.1911765 0.6911765), wk = 0.0022371 k( 97) = ( 0.5000000 0.1985294 0.6985294), wk = 0.0022371 k( 98) = ( 0.5000000 0.2058823 0.7058823), wk = 0.0022371 k( 99) = ( 0.5000000 0.2132353 0.7132353), wk = 0.0022371 k( 100) = ( 0.5000000 0.2205882 0.7205882), wk = 0.0022371 k( 101) = ( 0.5000000 0.2279412 0.7279412), wk = 0.0022371 k( 102) = ( 0.5000000 0.2352941 0.7352941), wk = 0.0022371 k( 103) = ( 0.5000000 0.2426471 0.7426471), wk = 0.0022371 k( 104) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022371 k( 105) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022371 k( 106) = ( 0.4947917 0.2552083 0.7500000), wk = 0.0022371 k( 107) = ( 0.4895833 0.2604167 0.7500000), wk = 0.0022371 k( 108) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0022371 k( 109) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0022371 k( 110) = ( 0.4739583 0.2760417 0.7500000), wk = 0.0022371 k( 111) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0022371 k( 112) = ( 0.4635417 0.2864583 0.7500000), wk = 0.0022371 k( 113) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0022371 k( 114) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0022371 k( 115) = ( 0.4479167 0.3020833 0.7500000), wk = 0.0022371 k( 116) = ( 0.4427083 0.3072917 0.7500000), wk = 0.0022371 k( 117) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0022371 k( 118) = ( 0.4322917 0.3177083 0.7500000), wk = 0.0022371 k( 119) = ( 0.4270833 0.3229167 0.7500000), wk = 0.0022371 k( 120) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0022371 k( 121) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0022371 k( 122) = ( 0.4114583 0.3385417 0.7500000), wk = 0.0022371 k( 123) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0022371 k( 124) = ( 0.4010417 0.3489583 0.7500000), wk = 0.0022371 k( 125) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0022371 k( 126) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0022371 k( 127) = ( 0.3854167 0.3645833 0.7500000), wk = 0.0022371 k( 128) = ( 0.3802083 0.3697917 0.7500000), wk = 0.0022371 k( 129) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022371 k( 130) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022371 k( 131) = ( 0.3697917 0.3697917 0.7395833), wk = 0.0022371 k( 132) = ( 0.3645833 0.3645833 0.7291667), wk = 0.0022371 k( 133) = ( 0.3593750 0.3593750 0.7187500), wk = 0.0022371 k( 134) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0022371 k( 135) = ( 0.3489583 0.3489583 0.6979167), wk = 0.0022371 k( 136) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0022371 k( 137) = ( 0.3385417 0.3385417 0.6770833), wk = 0.0022371 k( 138) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0022371 k( 139) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0022371 k( 140) = ( 0.3229167 0.3229167 0.6458333), wk = 0.0022371 k( 141) = ( 0.3177083 0.3177083 0.6354167), wk = 0.0022371 k( 142) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0022371 k( 143) = ( 0.3072917 0.3072917 0.6145833), wk = 0.0022371 k( 144) = ( 0.3020833 0.3020833 0.6041667), wk = 0.0022371 k( 145) = ( 0.2968750 0.2968750 0.5937500), wk = 0.0022371 k( 146) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0022371 k( 147) = ( 0.2864583 0.2864583 0.5729167), wk = 0.0022371 k( 148) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0022371 k( 149) = ( 0.2760417 0.2760417 0.5520833), wk = 0.0022371 k( 150) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0022371 k( 151) = ( 0.2656250 0.2656250 0.5312500), wk = 0.0022371 k( 152) = ( 0.2604167 0.2604167 0.5208333), wk = 0.0022371 k( 153) = ( 0.2552083 0.2552083 0.5104167), wk = 0.0022371 k( 154) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0022371 k( 155) = ( 0.2447917 0.2447917 0.4895833), wk = 0.0022371 k( 156) = ( 0.2395833 0.2395833 0.4791667), wk = 0.0022371 k( 157) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0022371 k( 158) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0022371 k( 159) = ( 0.2239583 0.2239583 0.4479167), wk = 0.0022371 k( 160) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0022371 k( 161) = ( 0.2135417 0.2135417 0.4270833), wk = 0.0022371 k( 162) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0022371 k( 163) = ( 0.2031250 0.2031250 0.4062500), wk = 0.0022371 k( 164) = ( 0.1979167 0.1979167 0.3958333), wk = 0.0022371 k( 165) = ( 0.1927083 0.1927083 0.3854167), wk = 0.0022371 k( 166) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0022371 k( 167) = ( 0.1822917 0.1822917 0.3645833), wk = 0.0022371 k( 168) = ( 0.1770833 0.1770833 0.3541667), wk = 0.0022371 k( 169) = ( 0.1718750 0.1718750 0.3437500), wk = 0.0022371 k( 170) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0022371 k( 171) = ( 0.1614583 0.1614583 0.3229167), wk = 0.0022371 k( 172) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0022371 k( 173) = ( 0.1510417 0.1510417 0.3020833), wk = 0.0022371 k( 174) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0022371 k( 175) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0022371 k( 176) = ( 0.1354167 0.1354167 0.2708333), wk = 0.0022371 k( 177) = ( 0.1302083 0.1302083 0.2604167), wk = 0.0022371 k( 178) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0022371 k( 179) = ( 0.1197917 0.1197917 0.2395833), wk = 0.0022371 k( 180) = ( 0.1145833 0.1145833 0.2291667), wk = 0.0022371 k( 181) = ( 0.1093750 0.1093750 0.2187500), wk = 0.0022371 k( 182) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0022371 k( 183) = ( 0.0989583 0.0989583 0.1979167), wk = 0.0022371 k( 184) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0022371 k( 185) = ( 0.0885417 0.0885417 0.1770833), wk = 0.0022371 k( 186) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0022371 k( 187) = ( 0.0781250 0.0781250 0.1562500), wk = 0.0022371 k( 188) = ( 0.0729167 0.0729167 0.1458333), wk = 0.0022371 k( 189) = ( 0.0677083 0.0677083 0.1354167), wk = 0.0022371 k( 190) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0022371 k( 191) = ( 0.0572917 0.0572917 0.1145833), wk = 0.0022371 k( 192) = ( 0.0520833 0.0520833 0.1041667), wk = 0.0022371 k( 193) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0022371 k( 194) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0022371 k( 195) = ( 0.0364583 0.0364583 0.0729167), wk = 0.0022371 k( 196) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0022371 k( 197) = ( 0.0260417 0.0260417 0.0520833), wk = 0.0022371 k( 198) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0022371 k( 199) = ( 0.0156250 0.0156250 0.0312500), wk = 0.0022371 k( 200) = ( 0.0104167 0.0104167 0.0208333), wk = 0.0022371 k( 201) = ( 0.0052083 0.0052083 0.0104167), wk = 0.0022371 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022371 k( 203) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022371 k( 204) = ( 0.0084746 0.0084746 0.0084746), wk = 0.0022371 k( 205) = ( 0.0169491 0.0169492 0.0169491), wk = 0.0022371 k( 206) = ( 0.0254237 0.0254237 0.0254237), wk = 0.0022371 k( 207) = ( 0.0338983 0.0338983 0.0338983), wk = 0.0022371 k( 208) = ( 0.0423729 0.0423729 0.0423729), wk = 0.0022371 k( 209) = ( 0.0508475 0.0508475 0.0508475), wk = 0.0022371 k( 210) = ( 0.0593220 0.0593220 0.0593220), wk = 0.0022371 k( 211) = ( 0.0677966 0.0677966 0.0677966), wk = 0.0022371 k( 212) = ( 0.0762712 0.0762712 0.0762712), wk = 0.0022371 k( 213) = ( 0.0847458 0.0847458 0.0847458), wk = 0.0022371 k( 214) = ( 0.0932203 0.0932203 0.0932203), wk = 0.0022371 k( 215) = ( 0.1016949 0.1016949 0.1016949), wk = 0.0022371 k( 216) = ( 0.1101695 0.1101695 0.1101695), wk = 0.0022371 k( 217) = ( 0.1186441 0.1186441 0.1186441), wk = 0.0022371 k( 218) = ( 0.1271186 0.1271186 0.1271186), wk = 0.0022371 k( 219) = ( 0.1355932 0.1355932 0.1355932), wk = 0.0022371 k( 220) = ( 0.1440678 0.1440678 0.1440678), wk = 0.0022371 k( 221) = ( 0.1525424 0.1525424 0.1525424), wk = 0.0022371 k( 222) = ( 0.1610169 0.1610169 0.1610170), wk = 0.0022371 k( 223) = ( 0.1694915 0.1694915 0.1694915), wk = 0.0022371 k( 224) = ( 0.1779661 0.1779661 0.1779661), wk = 0.0022371 k( 225) = ( 0.1864407 0.1864407 0.1864407), wk = 0.0022371 k( 226) = ( 0.1949153 0.1949153 0.1949153), wk = 0.0022371 k( 227) = ( 0.2033898 0.2033898 0.2033898), wk = 0.0022371 k( 228) = ( 0.2118644 0.2118644 0.2118644), wk = 0.0022371 k( 229) = ( 0.2203390 0.2203390 0.2203390), wk = 0.0022371 k( 230) = ( 0.2288136 0.2288136 0.2288136), wk = 0.0022371 k( 231) = ( 0.2372881 0.2372881 0.2372881), wk = 0.0022371 k( 232) = ( 0.2457627 0.2457627 0.2457627), wk = 0.0022371 k( 233) = ( 0.2542373 0.2542373 0.2542373), wk = 0.0022371 k( 234) = ( 0.2627119 0.2627119 0.2627119), wk = 0.0022371 k( 235) = ( 0.2711864 0.2711864 0.2711864), wk = 0.0022371 k( 236) = ( 0.2796610 0.2796610 0.2796610), wk = 0.0022371 k( 237) = ( 0.2881356 0.2881356 0.2881356), wk = 0.0022371 k( 238) = ( 0.2966102 0.2966102 0.2966102), wk = 0.0022371 k( 239) = ( 0.3050848 0.3050848 0.3050848), wk = 0.0022371 k( 240) = ( 0.3135593 0.3135593 0.3135593), wk = 0.0022371 k( 241) = ( 0.3220339 0.3220339 0.3220339), wk = 0.0022371 k( 242) = ( 0.3305085 0.3305085 0.3305085), wk = 0.0022371 k( 243) = ( 0.3389831 0.3389831 0.3389831), wk = 0.0022371 k( 244) = ( 0.3474576 0.3474576 0.3474576), wk = 0.0022371 k( 245) = ( 0.3559322 0.3559322 0.3559322), wk = 0.0022371 k( 246) = ( 0.3644068 0.3644068 0.3644068), wk = 0.0022371 k( 247) = ( 0.3728814 0.3728814 0.3728814), wk = 0.0022371 k( 248) = ( 0.3813559 0.3813559 0.3813559), wk = 0.0022371 k( 249) = ( 0.3898305 0.3898305 0.3898305), wk = 0.0022371 k( 250) = ( 0.3983051 0.3983051 0.3983051), wk = 0.0022371 k( 251) = ( 0.4067797 0.4067797 0.4067797), wk = 0.0022371 k( 252) = ( 0.4152542 0.4152542 0.4152542), wk = 0.0022371 k( 253) = ( 0.4237288 0.4237288 0.4237288), wk = 0.0022371 k( 254) = ( 0.4322034 0.4322034 0.4322034), wk = 0.0022371 k( 255) = ( 0.4406780 0.4406780 0.4406780), wk = 0.0022371 k( 256) = ( 0.4491525 0.4491525 0.4491525), wk = 0.0022371 k( 257) = ( 0.4576271 0.4576271 0.4576271), wk = 0.0022371 k( 258) = ( 0.4661017 0.4661017 0.4661017), wk = 0.0022371 k( 259) = ( 0.4745763 0.4745763 0.4745763), wk = 0.0022371 k( 260) = ( 0.4830508 0.4830509 0.4830509), wk = 0.0022371 k( 261) = ( 0.4915254 0.4915254 0.4915254), wk = 0.0022371 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022371 k( 263) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022371 k( 264) = ( 0.5029762 0.4940476 0.5029762), wk = 0.0022371 k( 265) = ( 0.5059524 0.4880952 0.5059524), wk = 0.0022371 k( 266) = ( 0.5089286 0.4821429 0.5089286), wk = 0.0022371 k( 267) = ( 0.5119048 0.4761905 0.5119048), wk = 0.0022371 k( 268) = ( 0.5148810 0.4702381 0.5148810), wk = 0.0022371 k( 269) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0022371 k( 270) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0022371 k( 271) = ( 0.5238095 0.4523810 0.5238095), wk = 0.0022371 k( 272) = ( 0.5267857 0.4464286 0.5267857), wk = 0.0022371 k( 273) = ( 0.5297619 0.4404762 0.5297619), wk = 0.0022371 k( 274) = ( 0.5327381 0.4345238 0.5327381), wk = 0.0022371 k( 275) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0022371 k( 276) = ( 0.5386905 0.4226190 0.5386905), wk = 0.0022371 k( 277) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0022371 k( 278) = ( 0.5446429 0.4107143 0.5446429), wk = 0.0022371 k( 279) = ( 0.5476190 0.4047619 0.5476190), wk = 0.0022371 k( 280) = ( 0.5505952 0.3988095 0.5505952), wk = 0.0022371 k( 281) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0022371 k( 282) = ( 0.5565476 0.3869048 0.5565476), wk = 0.0022371 k( 283) = ( 0.5595238 0.3809524 0.5595238), wk = 0.0022371 k( 284) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0022371 k( 285) = ( 0.5654762 0.3690476 0.5654762), wk = 0.0022371 k( 286) = ( 0.5684524 0.3630952 0.5684524), wk = 0.0022371 k( 287) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0022371 k( 288) = ( 0.5744048 0.3511905 0.5744048), wk = 0.0022371 k( 289) = ( 0.5773810 0.3452381 0.5773810), wk = 0.0022371 k( 290) = ( 0.5803571 0.3392857 0.5803571), wk = 0.0022371 k( 291) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0022371 k( 292) = ( 0.5863095 0.3273810 0.5863095), wk = 0.0022371 k( 293) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0022371 k( 294) = ( 0.5922619 0.3154762 0.5922619), wk = 0.0022371 k( 295) = ( 0.5952381 0.3095238 0.5952381), wk = 0.0022371 k( 296) = ( 0.5982143 0.3035714 0.5982143), wk = 0.0022371 k( 297) = ( 0.6011905 0.2976190 0.6011905), wk = 0.0022371 k( 298) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0022371 k( 299) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0022371 k( 300) = ( 0.6101190 0.2797619 0.6101190), wk = 0.0022371 k( 301) = ( 0.6130952 0.2738095 0.6130952), wk = 0.0022371 k( 302) = ( 0.6160714 0.2678571 0.6160714), wk = 0.0022371 k( 303) = ( 0.6190476 0.2619048 0.6190476), wk = 0.0022371 k( 304) = ( 0.6220238 0.2559524 0.6220238), wk = 0.0022371 k( 305) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022371 k( 306) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022371 k( 307) = ( 0.6197917 0.2500000 0.6302083), wk = 0.0022371 k( 308) = ( 0.6145833 0.2500000 0.6354167), wk = 0.0022371 k( 309) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0022371 k( 310) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0022371 k( 311) = ( 0.5989583 0.2500000 0.6510417), wk = 0.0022371 k( 312) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0022371 k( 313) = ( 0.5885417 0.2500000 0.6614583), wk = 0.0022371 k( 314) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0022371 k( 315) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0022371 k( 316) = ( 0.5729167 0.2500000 0.6770833), wk = 0.0022371 k( 317) = ( 0.5677083 0.2500000 0.6822917), wk = 0.0022371 k( 318) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0022371 k( 319) = ( 0.5572917 0.2500000 0.6927083), wk = 0.0022371 k( 320) = ( 0.5520833 0.2500000 0.6979167), wk = 0.0022371 k( 321) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0022371 k( 322) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0022371 k( 323) = ( 0.5364583 0.2500000 0.7135417), wk = 0.0022371 k( 324) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0022371 k( 325) = ( 0.5260417 0.2500000 0.7239583), wk = 0.0022371 k( 326) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0022371 k( 327) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0022371 k( 328) = ( 0.5104167 0.2500000 0.7395833), wk = 0.0022371 k( 329) = ( 0.5052083 0.2500000 0.7447917), wk = 0.0022371 k( 330) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022371 k( 331) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022371 k( 332) = ( 0.5000000 0.2552083 0.7447917), wk = 0.0022371 k( 333) = ( 0.5000000 0.2604167 0.7395833), wk = 0.0022371 k( 334) = ( 0.5000000 0.2656250 0.7343750), wk = 0.0022371 k( 335) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0022371 k( 336) = ( 0.5000000 0.2760417 0.7239583), wk = 0.0022371 k( 337) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0022371 k( 338) = ( 0.5000000 0.2864583 0.7135417), wk = 0.0022371 k( 339) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0022371 k( 340) = ( 0.5000000 0.2968750 0.7031250), wk = 0.0022371 k( 341) = ( 0.5000000 0.3020833 0.6979167), wk = 0.0022371 k( 342) = ( 0.5000000 0.3072917 0.6927083), wk = 0.0022371 k( 343) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0022371 k( 344) = ( 0.5000000 0.3177083 0.6822917), wk = 0.0022371 k( 345) = ( 0.5000000 0.3229167 0.6770833), wk = 0.0022371 k( 346) = ( 0.5000000 0.3281250 0.6718750), wk = 0.0022371 k( 347) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0022371 k( 348) = ( 0.5000000 0.3385417 0.6614583), wk = 0.0022371 k( 349) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0022371 k( 350) = ( 0.5000000 0.3489583 0.6510417), wk = 0.0022371 k( 351) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0022371 k( 352) = ( 0.5000000 0.3593750 0.6406250), wk = 0.0022371 k( 353) = ( 0.5000000 0.3645833 0.6354167), wk = 0.0022371 k( 354) = ( 0.5000000 0.3697917 0.6302083), wk = 0.0022371 k( 355) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0022371 k( 356) = ( 0.5000000 0.3802083 0.6197917), wk = 0.0022371 k( 357) = ( 0.5000000 0.3854167 0.6145833), wk = 0.0022371 k( 358) = ( 0.5000000 0.3906250 0.6093750), wk = 0.0022371 k( 359) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0022371 k( 360) = ( 0.5000000 0.4010417 0.5989583), wk = 0.0022371 k( 361) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0022371 k( 362) = ( 0.5000000 0.4114583 0.5885417), wk = 0.0022371 k( 363) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0022371 k( 364) = ( 0.5000000 0.4218750 0.5781250), wk = 0.0022371 k( 365) = ( 0.5000000 0.4270833 0.5729167), wk = 0.0022371 k( 366) = ( 0.5000000 0.4322917 0.5677083), wk = 0.0022371 k( 367) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0022371 k( 368) = ( 0.5000000 0.4427083 0.5572917), wk = 0.0022371 k( 369) = ( 0.5000000 0.4479167 0.5520833), wk = 0.0022371 k( 370) = ( 0.5000000 0.4531250 0.5468750), wk = 0.0022371 k( 371) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0022371 k( 372) = ( 0.5000000 0.4635417 0.5364583), wk = 0.0022371 k( 373) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0022371 k( 374) = ( 0.5000000 0.4739583 0.5260417), wk = 0.0022371 k( 375) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0022371 k( 376) = ( 0.5000000 0.4843750 0.5156250), wk = 0.0022371 k( 377) = ( 0.5000000 0.4895833 0.5104167), wk = 0.0022371 k( 378) = ( 0.5000000 0.4947917 0.5052083), wk = 0.0022371 k( 379) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022371 k( 380) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022371 k( 381) = ( 0.4970238 0.4970238 0.5059524), wk = 0.0022371 k( 382) = ( 0.4940476 0.4940476 0.5119048), wk = 0.0022371 k( 383) = ( 0.4910714 0.4910714 0.5178571), wk = 0.0022371 k( 384) = ( 0.4880952 0.4880952 0.5238095), wk = 0.0022371 k( 385) = ( 0.4851190 0.4851190 0.5297619), wk = 0.0022371 k( 386) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0022371 k( 387) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0022371 k( 388) = ( 0.4761905 0.4761905 0.5476191), wk = 0.0022371 k( 389) = ( 0.4732143 0.4732143 0.5535714), wk = 0.0022371 k( 390) = ( 0.4702381 0.4702381 0.5595238), wk = 0.0022371 k( 391) = ( 0.4672619 0.4672619 0.5654762), wk = 0.0022371 k( 392) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0022371 k( 393) = ( 0.4613095 0.4613095 0.5773810), wk = 0.0022371 k( 394) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0022371 k( 395) = ( 0.4553571 0.4553571 0.5892857), wk = 0.0022371 k( 396) = ( 0.4523810 0.4523810 0.5952381), wk = 0.0022371 k( 397) = ( 0.4494048 0.4494048 0.6011905), wk = 0.0022371 k( 398) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0022371 k( 399) = ( 0.4434524 0.4434524 0.6130952), wk = 0.0022371 k( 400) = ( 0.4404762 0.4404762 0.6190476), wk = 0.0022371 k( 401) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0022371 k( 402) = ( 0.4345238 0.4345238 0.6309524), wk = 0.0022371 k( 403) = ( 0.4315476 0.4315476 0.6369048), wk = 0.0022371 k( 404) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0022371 k( 405) = ( 0.4255952 0.4255952 0.6488095), wk = 0.0022371 k( 406) = ( 0.4226190 0.4226190 0.6547619), wk = 0.0022371 k( 407) = ( 0.4196429 0.4196429 0.6607143), wk = 0.0022371 k( 408) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0022371 k( 409) = ( 0.4136905 0.4136905 0.6726190), wk = 0.0022371 k( 410) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0022371 k( 411) = ( 0.4077381 0.4077381 0.6845238), wk = 0.0022371 k( 412) = ( 0.4047619 0.4047619 0.6904762), wk = 0.0022371 k( 413) = ( 0.4017857 0.4017857 0.6964286), wk = 0.0022371 k( 414) = ( 0.3988095 0.3988095 0.7023810), wk = 0.0022371 k( 415) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0022371 k( 416) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0022371 k( 417) = ( 0.3898810 0.3898810 0.7202381), wk = 0.0022371 k( 418) = ( 0.3869048 0.3869048 0.7261905), wk = 0.0022371 k( 419) = ( 0.3839286 0.3839286 0.7321429), wk = 0.0022371 k( 420) = ( 0.3809524 0.3809524 0.7380952), wk = 0.0022371 k( 421) = ( 0.3779762 0.3779762 0.7440476), wk = 0.0022371 k( 422) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022371 k( 423) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022371 k( 424) = ( 0.6197917 0.2395833 0.6197917), wk = 0.0022371 k( 425) = ( 0.6145833 0.2291667 0.6145833), wk = 0.0022371 k( 426) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0022371 k( 427) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0022371 k( 428) = ( 0.5989583 0.1979167 0.5989583), wk = 0.0022371 k( 429) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0022371 k( 430) = ( 0.5885417 0.1770833 0.5885417), wk = 0.0022371 k( 431) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0022371 k( 432) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0022371 k( 433) = ( 0.5729167 0.1458333 0.5729167), wk = 0.0022371 k( 434) = ( 0.5677083 0.1354167 0.5677083), wk = 0.0022371 k( 435) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0022371 k( 436) = ( 0.5572917 0.1145833 0.5572917), wk = 0.0022371 k( 437) = ( 0.5520833 0.1041667 0.5520833), wk = 0.0022371 k( 438) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0022371 k( 439) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0022371 k( 440) = ( 0.5364583 0.0729167 0.5364583), wk = 0.0022371 k( 441) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0022371 k( 442) = ( 0.5260417 0.0520833 0.5260417), wk = 0.0022371 k( 443) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0022371 k( 444) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0022371 k( 445) = ( 0.5104167 0.0208333 0.5104167), wk = 0.0022371 k( 446) = ( 0.5052083 0.0104167 0.5052083), wk = 0.0022371 k( 447) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022371 Dense grid: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6615 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 38, 22) NL pseudopotentials 0.01 Mb ( 19, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 339) G-vector shells 0.00 Mb ( 147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 38, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 48, 2, 22) The potential is recalculated from file : ./IrN.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.4 secs Computing kpt #: 2 total cpu time spent up to now is 41.6 secs Computing kpt #: 3 total cpu time spent up to now is 41.8 secs Computing kpt #: 4 total cpu time spent up to now is 42.0 secs Computing kpt #: 5 total cpu time spent up to now is 42.2 secs Computing kpt #: 6 total cpu time spent up to now is 42.4 secs Computing kpt #: 7 total cpu time spent up to now is 42.7 secs Computing kpt #: 8 total cpu time spent up to now is 42.9 secs Computing kpt #: 9 total cpu time spent up to now is 43.1 secs Computing kpt #: 10 total cpu time spent up to now is 43.3 secs Computing kpt #: 11 total cpu time spent up to now is 43.6 secs Computing kpt #: 12 total cpu time spent up to now is 43.8 secs Computing kpt #: 13 total cpu time spent up to now is 44.0 secs Computing kpt #: 14 total cpu time spent up to now is 44.2 secs Computing kpt #: 15 total cpu time spent up to now is 44.4 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 44.9 secs Computing kpt #: 18 total cpu time spent up to now is 45.1 secs Computing kpt #: 19 total cpu time spent up to now is 45.3 secs Computing kpt #: 20 total cpu time spent up to now is 45.5 secs Computing kpt #: 21 total cpu time spent up to now is 45.7 secs Computing kpt #: 22 total cpu time spent up to now is 46.0 secs Computing kpt #: 23 total cpu time spent up to now is 46.2 secs Computing kpt #: 24 total cpu time spent up to now is 46.4 secs Computing kpt #: 25 total cpu time spent up to now is 46.6 secs Computing kpt #: 26 total cpu time spent up to now is 46.8 secs Computing kpt #: 27 total cpu time spent up to now is 47.1 secs Computing kpt #: 28 total cpu time spent up to now is 47.3 secs Computing kpt #: 29 total cpu time spent up to now is 47.5 secs Computing kpt #: 30 total cpu time spent up to now is 47.7 secs Computing kpt #: 31 total cpu time spent up to now is 47.9 secs Computing kpt #: 32 total cpu time spent up to now is 48.1 secs Computing kpt #: 33 total cpu time spent up to now is 48.4 secs Computing kpt #: 34 total cpu time spent up to now is 48.6 secs Computing kpt #: 35 total cpu time spent up to now is 48.8 secs Computing kpt #: 36 total cpu time spent up to now is 49.0 secs Computing kpt #: 37 total cpu time spent up to now is 49.2 secs Computing kpt #: 38 total cpu time spent up to now is 49.5 secs Computing kpt #: 39 total cpu time spent up to now is 49.7 secs Computing kpt #: 40 total cpu time spent up to now is 49.9 secs Computing kpt #: 41 total cpu time spent up to now is 50.1 secs Computing kpt #: 42 total cpu time spent up to now is 50.4 secs Computing kpt #: 43 total cpu time spent up to now is 50.6 secs Computing kpt #: 44 total cpu time spent up to now is 50.8 secs Computing kpt #: 45 total cpu time spent up to now is 51.0 secs Computing kpt #: 46 total cpu time spent up to now is 51.2 secs Computing kpt #: 47 total cpu time spent up to now is 51.4 secs Computing kpt #: 48 total cpu time spent up to now is 51.7 secs Computing kpt #: 49 total cpu time spent up to now is 52.1 secs Computing kpt #: 50 total cpu time spent up to now is 52.3 secs Computing kpt #: 51 total cpu time spent up to now is 52.6 secs Computing kpt #: 52 total cpu time spent up to now is 52.9 secs Computing kpt #: 53 total cpu time spent up to now is 53.1 secs Computing kpt #: 54 total cpu time spent up to now is 53.4 secs Computing kpt #: 55 total cpu time spent up to now is 53.7 secs Computing kpt #: 56 total cpu time spent up to now is 54.0 secs Computing kpt #: 57 total cpu time spent up to now is 54.2 secs Computing kpt #: 58 total cpu time spent up to now is 54.4 secs Computing kpt #: 59 total cpu time spent up to now is 54.8 secs Computing kpt #: 60 total cpu time spent up to now is 55.1 secs Computing kpt #: 61 total cpu time spent up to now is 55.4 secs Computing kpt #: 62 total cpu time spent up to now is 55.7 secs Computing kpt #: 63 total cpu time spent up to now is 55.9 secs Computing kpt #: 64 total cpu time spent up to now is 56.2 secs Computing kpt #: 65 total cpu time spent up to now is 56.7 secs Computing kpt #: 66 total cpu time spent up to now is 57.0 secs Computing kpt #: 67 total cpu time spent up to now is 57.2 secs Computing kpt #: 68 total cpu time spent up to now is 57.4 secs Computing kpt #: 69 total cpu time spent up to now is 57.6 secs Computing kpt #: 70 total cpu time spent up to now is 57.9 secs Computing kpt #: 71 total cpu time spent up to now is 58.1 secs Computing kpt #: 72 total cpu time spent up to now is 58.3 secs Computing kpt #: 73 total cpu time spent up to now is 58.6 secs Computing kpt #: 74 total cpu time spent up to now is 58.8 secs Computing kpt #: 75 total cpu time spent up to now is 59.1 secs Computing kpt #: 76 total cpu time spent up to now is 59.5 secs Computing kpt #: 77 total cpu time spent up to now is 59.9 secs Computing kpt #: 78 total cpu time spent up to now is 60.1 secs Computing kpt #: 79 total cpu time spent up to now is 60.4 secs Computing kpt #: 80 total cpu time spent up to now is 60.7 secs Computing kpt #: 81 total cpu time spent up to now is 61.0 secs Computing kpt #: 82 total cpu time spent up to now is 61.3 secs Computing kpt #: 83 total cpu time spent up to now is 61.6 secs Computing kpt #: 84 total cpu time spent up to now is 62.0 secs Computing kpt #: 85 total cpu time spent up to now is 62.2 secs Computing kpt #: 86 total cpu time spent up to now is 62.5 secs Computing kpt #: 87 total cpu time spent up to now is 62.7 secs Computing kpt #: 88 total cpu time spent up to now is 63.0 secs Computing kpt #: 89 total cpu time spent up to now is 63.2 secs Computing kpt #: 90 total cpu time spent up to now is 63.5 secs Computing kpt #: 91 total cpu time spent up to now is 63.8 secs Computing kpt #: 92 total cpu time spent up to now is 64.1 secs Computing kpt #: 93 total cpu time spent up to now is 64.4 secs Computing kpt #: 94 total cpu time spent up to now is 64.7 secs Computing kpt #: 95 total cpu time spent up to now is 65.1 secs Computing kpt #: 96 total cpu time spent up to now is 65.5 secs Computing kpt #: 97 total cpu time spent up to now is 65.9 secs Computing kpt #: 98 total cpu time spent up to now is 66.3 secs Computing kpt #: 99 total cpu time spent up to now is 66.6 secs Computing kpt #: 100 total cpu time spent up to now is 67.0 secs Computing kpt #: 101 total cpu time spent up to now is 67.3 secs Computing kpt #: 102 total cpu time spent up to now is 67.6 secs Computing kpt #: 103 total cpu time spent up to now is 68.0 secs Computing kpt #: 104 total cpu time spent up to now is 68.3 secs Computing kpt #: 105 total cpu time spent up to now is 68.6 secs Computing kpt #: 106 total cpu time spent up to now is 68.9 secs Computing kpt #: 107 total cpu time spent up to now is 69.2 secs Computing kpt #: 108 total cpu time spent up to now is 69.5 secs Computing kpt #: 109 total cpu time spent up to now is 70.0 secs Computing kpt #: 110 total cpu time spent up to now is 70.3 secs Computing kpt #: 111 total cpu time spent up to now is 70.6 secs Computing kpt #: 112 total cpu time spent up to now is 71.0 secs Computing kpt #: 113 total cpu time spent up to now is 71.4 secs Computing kpt #: 114 total cpu time spent up to now is 71.7 secs Computing kpt #: 115 total cpu time spent up to now is 72.2 secs Computing kpt #: 116 total cpu time spent up to now is 72.5 secs Computing kpt #: 117 total cpu time spent up to now is 72.9 secs Computing kpt #: 118 total cpu time spent up to now is 73.2 secs Computing kpt #: 119 total cpu time spent up to now is 73.7 secs Computing kpt #: 120 total cpu time spent up to now is 74.0 secs Computing kpt #: 121 total cpu time spent up to now is 74.4 secs Computing kpt #: 122 total cpu time spent up to now is 74.7 secs Computing kpt #: 123 total cpu time spent up to now is 75.1 secs Computing kpt #: 124 total cpu time spent up to now is 75.4 secs Computing kpt #: 125 total cpu time spent up to now is 75.7 secs Computing kpt #: 126 total cpu time spent up to now is 76.0 secs Computing kpt #: 127 total cpu time spent up to now is 76.4 secs Computing kpt #: 128 total cpu time spent up to now is 76.8 secs Computing kpt #: 129 total cpu time spent up to now is 77.3 secs Computing kpt #: 130 total cpu time spent up to now is 77.7 secs Computing kpt #: 131 total cpu time spent up to now is 78.1 secs Computing kpt #: 132 total cpu time spent up to now is 78.5 secs Computing kpt #: 133 total cpu time spent up to now is 78.8 secs Computing kpt #: 134 total cpu time spent up to now is 79.2 secs Computing kpt #: 135 total cpu time spent up to now is 79.5 secs Computing kpt #: 136 total cpu time spent up to now is 79.8 secs Computing kpt #: 137 total cpu time spent up to now is 80.1 secs Computing kpt #: 138 total cpu time spent up to now is 80.3 secs Computing kpt #: 139 total cpu time spent up to now is 80.6 secs Computing kpt #: 140 total cpu time spent up to now is 80.9 secs Computing kpt #: 141 total cpu time spent up to now is 81.2 secs Computing kpt #: 142 total cpu time spent up to now is 81.4 secs Computing kpt #: 143 total cpu time spent up to now is 81.7 secs Computing kpt #: 144 total cpu time spent up to now is 82.0 secs Computing kpt #: 145 total cpu time spent up to now is 82.4 secs Computing kpt #: 146 total cpu time spent up to now is 82.6 secs Computing kpt #: 147 total cpu time spent up to now is 83.1 secs Computing kpt #: 148 total cpu time spent up to now is 83.3 secs Computing kpt #: 149 total cpu time spent up to now is 83.8 secs Computing kpt #: 150 total cpu time spent up to now is 84.1 secs Computing kpt #: 151 total cpu time spent up to now is 84.4 secs Computing kpt #: 152 total cpu time spent up to now is 84.7 secs Computing kpt #: 153 total cpu time spent up to now is 85.1 secs Computing kpt #: 154 total cpu time spent up to now is 85.3 secs Computing kpt #: 155 total cpu time spent up to now is 85.6 secs Computing kpt #: 156 total cpu time spent up to now is 86.1 secs Computing kpt #: 157 total cpu time spent up to now is 86.4 secs Computing kpt #: 158 total cpu time spent up to now is 86.7 secs Computing kpt #: 159 total cpu time spent up to now is 87.0 secs Computing kpt #: 160 total cpu time spent up to now is 87.2 secs Computing kpt #: 161 total cpu time spent up to now is 87.5 secs Computing kpt #: 162 total cpu time spent up to now is 87.7 secs Computing kpt #: 163 total cpu time spent up to now is 88.0 secs Computing kpt #: 164 total cpu time spent up to now is 88.2 secs Computing kpt #: 165 total cpu time spent up to now is 88.4 secs Computing kpt #: 166 total cpu time spent up to now is 88.7 secs Computing kpt #: 167 total cpu time spent up to now is 89.2 secs Computing kpt #: 168 total cpu time spent up to now is 89.5 secs Computing kpt #: 169 total cpu time spent up to now is 89.8 secs Computing kpt #: 170 total cpu time spent up to now is 90.1 secs Computing kpt #: 171 total cpu time spent up to now is 90.4 secs Computing kpt #: 172 total cpu time spent up to now is 90.6 secs Computing kpt #: 173 total cpu time spent up to now is 90.8 secs Computing kpt #: 174 total cpu time spent up to now is 91.1 secs Computing kpt #: 175 total cpu time spent up to now is 91.6 secs Computing kpt #: 176 total cpu time spent up to now is 91.8 secs Computing kpt #: 177 total cpu time spent up to now is 92.1 secs Computing kpt #: 178 total cpu time spent up to now is 92.4 secs Computing kpt #: 179 total cpu time spent up to now is 92.7 secs Computing kpt #: 180 total cpu time spent up to now is 93.0 secs Computing kpt #: 181 total cpu time spent up to now is 93.2 secs Computing kpt #: 182 total cpu time spent up to now is 93.4 secs Computing kpt #: 183 total cpu time spent up to now is 93.6 secs Computing kpt #: 184 total cpu time spent up to now is 93.9 secs Computing kpt #: 185 total cpu time spent up to now is 94.1 secs Computing kpt #: 186 total cpu time spent up to now is 94.3 secs Computing kpt #: 187 total cpu time spent up to now is 94.5 secs Computing kpt #: 188 total cpu time spent up to now is 94.9 secs Computing kpt #: 189 total cpu time spent up to now is 95.1 secs Computing kpt #: 190 total cpu time spent up to now is 95.3 secs Computing kpt #: 191 total cpu time spent up to now is 95.6 secs Computing kpt #: 192 total cpu time spent up to now is 95.8 secs Computing kpt #: 193 total cpu time spent up to now is 96.1 secs Computing kpt #: 194 total cpu time spent up to now is 96.3 secs Computing kpt #: 195 total cpu time spent up to now is 96.6 secs Computing kpt #: 196 total cpu time spent up to now is 96.8 secs Computing kpt #: 197 total cpu time spent up to now is 97.0 secs Computing kpt #: 198 total cpu time spent up to now is 97.3 secs Computing kpt #: 199 total cpu time spent up to now is 97.5 secs Computing kpt #: 200 total cpu time spent up to now is 97.8 secs Computing kpt #: 201 total cpu time spent up to now is 98.0 secs Computing kpt #: 202 total cpu time spent up to now is 98.2 secs Computing kpt #: 203 total cpu time spent up to now is 98.4 secs Computing kpt #: 204 total cpu time spent up to now is 98.6 secs Computing kpt #: 205 total cpu time spent up to now is 98.8 secs Computing kpt #: 206 total cpu time spent up to now is 99.0 secs Computing kpt #: 207 total cpu time spent up to now is 99.2 secs Computing kpt #: 208 total cpu time spent up to now is 99.5 secs Computing kpt #: 209 total cpu time spent up to now is 99.7 secs Computing kpt #: 210 total cpu time spent up to now is 99.9 secs Computing kpt #: 211 total cpu time spent up to now is 100.1 secs Computing kpt #: 212 total cpu time spent up to now is 100.5 secs Computing kpt #: 213 total cpu time spent up to now is 100.8 secs Computing kpt #: 214 total cpu time spent up to now is 101.0 secs Computing kpt #: 215 total cpu time spent up to now is 101.3 secs Computing kpt #: 216 total cpu time spent up to now is 101.5 secs Computing kpt #: 217 total cpu time spent up to now is 101.8 secs Computing kpt #: 218 total cpu time spent up to now is 102.1 secs Computing kpt #: 219 total cpu time spent up to now is 102.3 secs Computing kpt #: 220 total cpu time spent up to now is 102.5 secs Computing kpt #: 221 total cpu time spent up to now is 102.8 secs Computing kpt #: 222 total cpu time spent up to now is 103.2 secs Computing kpt #: 223 total cpu time spent up to now is 103.4 secs Computing kpt #: 224 total cpu time spent up to now is 103.6 secs Computing kpt #: 225 total cpu time spent up to now is 103.9 secs Computing kpt #: 226 total cpu time spent up to now is 104.1 secs Computing kpt #: 227 total cpu time spent up to now is 104.3 secs Computing kpt #: 228 total cpu time spent up to now is 104.6 secs Computing kpt #: 229 total cpu time spent up to now is 104.8 secs Computing kpt #: 230 total cpu time spent up to now is 105.0 secs Computing kpt #: 231 total cpu time spent up to now is 105.2 secs Computing kpt #: 232 total cpu time spent up to now is 105.4 secs Computing kpt #: 233 total cpu time spent up to now is 105.6 secs Computing kpt #: 234 total cpu time spent up to now is 105.9 secs Computing kpt #: 235 total cpu time spent up to now is 106.2 secs Computing kpt #: 236 total cpu time spent up to now is 106.5 secs Computing kpt #: 237 total cpu time spent up to now is 106.8 secs Computing kpt #: 238 total cpu time spent up to now is 107.1 secs Computing kpt #: 239 total cpu time spent up to now is 107.3 secs Computing kpt #: 240 total cpu time spent up to now is 107.8 secs Computing kpt #: 241 total cpu time spent up to now is 108.1 secs Computing kpt #: 242 total cpu time spent up to now is 108.4 secs Computing kpt #: 243 total cpu time spent up to now is 108.7 secs Computing kpt #: 244 total cpu time spent up to now is 109.1 secs Computing kpt #: 245 total cpu time spent up to now is 109.4 secs Computing kpt #: 246 total cpu time spent up to now is 109.7 secs Computing kpt #: 247 total cpu time spent up to now is 109.9 secs Computing kpt #: 248 total cpu time spent up to now is 110.2 secs Computing kpt #: 249 total cpu time spent up to now is 110.5 secs Computing kpt #: 250 total cpu time spent up to now is 110.8 secs Computing kpt #: 251 total cpu time spent up to now is 111.1 secs Computing kpt #: 252 total cpu time spent up to now is 111.5 secs Computing kpt #: 253 total cpu time spent up to now is 111.7 secs Computing kpt #: 254 total cpu time spent up to now is 112.0 secs Computing kpt #: 255 total cpu time spent up to now is 112.3 secs Computing kpt #: 256 total cpu time spent up to now is 112.6 secs Computing kpt #: 257 total cpu time spent up to now is 112.9 secs Computing kpt #: 258 total cpu time spent up to now is 113.1 secs Computing kpt #: 259 total cpu time spent up to now is 113.5 secs Computing kpt #: 260 total cpu time spent up to now is 113.9 secs Computing kpt #: 261 total cpu time spent up to now is 114.2 secs Computing kpt #: 262 total cpu time spent up to now is 114.7 secs Computing kpt #: 263 total cpu time spent up to now is 114.9 secs Computing kpt #: 264 total cpu time spent up to now is 115.2 secs Computing kpt #: 265 total cpu time spent up to now is 115.4 secs Computing kpt #: 266 total cpu time spent up to now is 115.7 secs Computing kpt #: 267 total cpu time spent up to now is 115.9 secs Computing kpt #: 268 total cpu time spent up to now is 116.2 secs Computing kpt #: 269 total cpu time spent up to now is 116.4 secs Computing kpt #: 270 total cpu time spent up to now is 116.7 secs Computing kpt #: 271 total cpu time spent up to now is 117.1 secs Computing kpt #: 272 total cpu time spent up to now is 117.4 secs Computing kpt #: 273 total cpu time spent up to now is 117.7 secs Computing kpt #: 274 total cpu time spent up to now is 118.0 secs Computing kpt #: 275 total cpu time spent up to now is 118.3 secs Computing kpt #: 276 total cpu time spent up to now is 118.6 secs Computing kpt #: 277 total cpu time spent up to now is 118.9 secs Computing kpt #: 278 total cpu time spent up to now is 119.2 secs Computing kpt #: 279 total cpu time spent up to now is 119.5 secs Computing kpt #: 280 total cpu time spent up to now is 119.8 secs Computing kpt #: 281 total cpu time spent up to now is 120.1 secs Computing kpt #: 282 total cpu time spent up to now is 120.6 secs Computing kpt #: 283 total cpu time spent up to now is 120.9 secs Computing kpt #: 284 total cpu time spent up to now is 121.2 secs Computing kpt #: 285 total cpu time spent up to now is 121.5 secs Computing kpt #: 286 total cpu time spent up to now is 121.8 secs Computing kpt #: 287 total cpu time spent up to now is 122.0 secs Computing kpt #: 288 total cpu time spent up to now is 122.3 secs Computing kpt #: 289 total cpu time spent up to now is 122.5 secs Computing kpt #: 290 total cpu time spent up to now is 122.8 secs Computing kpt #: 291 total cpu time spent up to now is 123.1 secs Computing kpt #: 292 total cpu time spent up to now is 123.3 secs Computing kpt #: 293 total cpu time spent up to now is 123.6 secs Computing kpt #: 294 total cpu time spent up to now is 123.8 secs Computing kpt #: 295 total cpu time spent up to now is 124.1 secs Computing kpt #: 296 total cpu time spent up to now is 124.6 secs Computing kpt #: 297 total cpu time spent up to now is 125.0 secs Computing kpt #: 298 total cpu time spent up to now is 125.5 secs Computing kpt #: 299 total cpu time spent up to now is 126.2 secs Computing kpt #: 300 total cpu time spent up to now is 126.6 secs Computing kpt #: 301 total cpu time spent up to now is 126.9 secs Computing kpt #: 302 total cpu time spent up to now is 127.3 secs Computing kpt #: 303 total cpu time spent up to now is 127.6 secs Computing kpt #: 304 total cpu time spent up to now is 127.9 secs Computing kpt #: 305 total cpu time spent up to now is 128.2 secs Computing kpt #: 306 total cpu time spent up to now is 128.5 secs Computing kpt #: 307 total cpu time spent up to now is 128.8 secs Computing kpt #: 308 total cpu time spent up to now is 129.2 secs Computing kpt #: 309 total cpu time spent up to now is 129.5 secs Computing kpt #: 310 total cpu time spent up to now is 129.8 secs Computing kpt #: 311 total cpu time spent up to now is 130.2 secs Computing kpt #: 312 total cpu time spent up to now is 130.5 secs Computing kpt #: 313 total cpu time spent up to now is 131.1 secs Computing kpt #: 314 total cpu time spent up to now is 131.8 secs Computing kpt #: 315 total cpu time spent up to now is 132.1 secs Computing kpt #: 316 total cpu time spent up to now is 132.4 secs Computing kpt #: 317 total cpu time spent up to now is 132.7 secs Computing kpt #: 318 total cpu time spent up to now is 133.1 secs Computing kpt #: 319 total cpu time spent up to now is 133.4 secs Computing kpt #: 320 total cpu time spent up to now is 133.7 secs Computing kpt #: 321 total cpu time spent up to now is 134.0 secs Computing kpt #: 322 total cpu time spent up to now is 134.3 secs Computing kpt #: 323 total cpu time spent up to now is 134.6 secs Computing kpt #: 324 total cpu time spent up to now is 134.9 secs Computing kpt #: 325 total cpu time spent up to now is 135.2 secs Computing kpt #: 326 total cpu time spent up to now is 135.6 secs Computing kpt #: 327 total cpu time spent up to now is 136.0 secs Computing kpt #: 328 total cpu time spent up to now is 136.3 secs Computing kpt #: 329 total cpu time spent up to now is 136.6 secs Computing kpt #: 330 total cpu time spent up to now is 137.0 secs Computing kpt #: 331 total cpu time spent up to now is 137.6 secs Computing kpt #: 332 total cpu time spent up to now is 138.0 secs Computing kpt #: 333 total cpu time spent up to now is 138.3 secs Computing kpt #: 334 total cpu time spent up to now is 138.6 secs Computing kpt #: 335 total cpu time spent up to now is 138.9 secs Computing kpt #: 336 total cpu time spent up to now is 139.2 secs Computing kpt #: 337 total cpu time spent up to now is 139.5 secs Computing kpt #: 338 total cpu time spent up to now is 139.7 secs Computing kpt #: 339 total cpu time spent up to now is 140.0 secs Computing kpt #: 340 total cpu time spent up to now is 140.3 secs Computing kpt #: 341 total cpu time spent up to now is 140.6 secs Computing kpt #: 342 total cpu time spent up to now is 140.9 secs Computing kpt #: 343 total cpu time spent up to now is 141.1 secs Computing kpt #: 344 total cpu time spent up to now is 141.4 secs Computing kpt #: 345 total cpu time spent up to now is 141.6 secs Computing kpt #: 346 total cpu time spent up to now is 141.9 secs Computing kpt #: 347 total cpu time spent up to now is 142.2 secs Computing kpt #: 348 total cpu time spent up to now is 142.7 secs Computing kpt #: 349 total cpu time spent up to now is 143.0 secs Computing kpt #: 350 total cpu time spent up to now is 143.3 secs Computing kpt #: 351 total cpu time spent up to now is 143.9 secs Computing kpt #: 352 total cpu time spent up to now is 144.2 secs Computing kpt #: 353 total cpu time spent up to now is 144.5 secs Computing kpt #: 354 total cpu time spent up to now is 144.8 secs Computing kpt #: 355 total cpu time spent up to now is 145.0 secs Computing kpt #: 356 total cpu time spent up to now is 145.3 secs Computing kpt #: 357 total cpu time spent up to now is 145.6 secs Computing kpt #: 358 total cpu time spent up to now is 145.8 secs Computing kpt #: 359 total cpu time spent up to now is 146.1 secs Computing kpt #: 360 total cpu time spent up to now is 146.4 secs Computing kpt #: 361 total cpu time spent up to now is 146.6 secs Computing kpt #: 362 total cpu time spent up to now is 146.9 secs Computing kpt #: 363 total cpu time spent up to now is 147.2 secs Computing kpt #: 364 total cpu time spent up to now is 147.4 secs Computing kpt #: 365 total cpu time spent up to now is 147.7 secs Computing kpt #: 366 total cpu time spent up to now is 148.0 secs Computing kpt #: 367 total cpu time spent up to now is 148.5 secs Computing kpt #: 368 total cpu time spent up to now is 148.9 secs Computing kpt #: 369 total cpu time spent up to now is 149.2 secs Computing kpt #: 370 total cpu time spent up to now is 149.6 secs Computing kpt #: 371 total cpu time spent up to now is 149.9 secs Computing kpt #: 372 total cpu time spent up to now is 150.2 secs Computing kpt #: 373 total cpu time spent up to now is 150.4 secs Computing kpt #: 374 total cpu time spent up to now is 150.7 secs Computing kpt #: 375 total cpu time spent up to now is 151.0 secs Computing kpt #: 376 total cpu time spent up to now is 151.3 secs Computing kpt #: 377 total cpu time spent up to now is 151.6 secs Computing kpt #: 378 total cpu time spent up to now is 151.9 secs Computing kpt #: 379 total cpu time spent up to now is 152.2 secs Computing kpt #: 380 total cpu time spent up to now is 152.4 secs Computing kpt #: 381 total cpu time spent up to now is 152.7 secs Computing kpt #: 382 total cpu time spent up to now is 152.9 secs Computing kpt #: 383 total cpu time spent up to now is 153.2 secs Computing kpt #: 384 total cpu time spent up to now is 153.4 secs Computing kpt #: 385 total cpu time spent up to now is 153.7 secs Computing kpt #: 386 total cpu time spent up to now is 153.9 secs Computing kpt #: 387 total cpu time spent up to now is 154.3 secs Computing kpt #: 388 total cpu time spent up to now is 154.7 secs Computing kpt #: 389 total cpu time spent up to now is 155.0 secs Computing kpt #: 390 total cpu time spent up to now is 155.3 secs Computing kpt #: 391 total cpu time spent up to now is 155.6 secs Computing kpt #: 392 total cpu time spent up to now is 155.9 secs Computing kpt #: 393 total cpu time spent up to now is 156.2 secs Computing kpt #: 394 total cpu time spent up to now is 156.5 secs Computing kpt #: 395 total cpu time spent up to now is 157.0 secs Computing kpt #: 396 total cpu time spent up to now is 157.3 secs Computing kpt #: 397 total cpu time spent up to now is 157.6 secs Computing kpt #: 398 total cpu time spent up to now is 157.9 secs Computing kpt #: 399 total cpu time spent up to now is 158.1 secs Computing kpt #: 400 total cpu time spent up to now is 158.4 secs Computing kpt #: 401 total cpu time spent up to now is 158.7 secs Computing kpt #: 402 total cpu time spent up to now is 158.9 secs Computing kpt #: 403 total cpu time spent up to now is 159.2 secs Computing kpt #: 404 total cpu time spent up to now is 159.4 secs Computing kpt #: 405 total cpu time spent up to now is 159.7 secs Computing kpt #: 406 total cpu time spent up to now is 159.9 secs Computing kpt #: 407 total cpu time spent up to now is 160.2 secs Computing kpt #: 408 total cpu time spent up to now is 160.5 secs Computing kpt #: 409 total cpu time spent up to now is 160.7 secs Computing kpt #: 410 total cpu time spent up to now is 161.0 secs Computing kpt #: 411 total cpu time spent up to now is 161.3 secs Computing kpt #: 412 total cpu time spent up to now is 161.6 secs Computing kpt #: 413 total cpu time spent up to now is 161.9 secs Computing kpt #: 414 total cpu time spent up to now is 162.2 secs Computing kpt #: 415 total cpu time spent up to now is 162.5 secs Computing kpt #: 416 total cpu time spent up to now is 162.8 secs Computing kpt #: 417 total cpu time spent up to now is 163.1 secs Computing kpt #: 418 total cpu time spent up to now is 163.4 secs Computing kpt #: 419 total cpu time spent up to now is 163.7 secs Computing kpt #: 420 total cpu time spent up to now is 164.0 secs Computing kpt #: 421 total cpu time spent up to now is 164.3 secs Computing kpt #: 422 total cpu time spent up to now is 164.6 secs Computing kpt #: 423 total cpu time spent up to now is 164.9 secs Computing kpt #: 424 total cpu time spent up to now is 165.3 secs Computing kpt #: 425 total cpu time spent up to now is 165.5 secs Computing kpt #: 426 total cpu time spent up to now is 165.8 secs Computing kpt #: 427 total cpu time spent up to now is 166.1 secs Computing kpt #: 428 total cpu time spent up to now is 166.4 secs Computing kpt #: 429 total cpu time spent up to now is 166.7 secs Computing kpt #: 430 total cpu time spent up to now is 167.0 secs Computing kpt #: 431 total cpu time spent up to now is 167.2 secs Computing kpt #: 432 total cpu time spent up to now is 167.5 secs Computing kpt #: 433 total cpu time spent up to now is 167.8 secs Computing kpt #: 434 total cpu time spent up to now is 168.0 secs Computing kpt #: 435 total cpu time spent up to now is 168.2 secs Computing kpt #: 436 total cpu time spent up to now is 168.4 secs Computing kpt #: 437 total cpu time spent up to now is 168.7 secs Computing kpt #: 438 total cpu time spent up to now is 168.9 secs Computing kpt #: 439 total cpu time spent up to now is 169.1 secs Computing kpt #: 440 total cpu time spent up to now is 169.3 secs Computing kpt #: 441 total cpu time spent up to now is 169.5 secs Computing kpt #: 442 total cpu time spent up to now is 169.8 secs Computing kpt #: 443 total cpu time spent up to now is 170.0 secs Computing kpt #: 444 total cpu time spent up to now is 170.2 secs Computing kpt #: 445 total cpu time spent up to now is 170.4 secs Computing kpt #: 446 total cpu time spent up to now is 170.6 secs Computing kpt #: 447 total cpu time spent up to now is 170.9 secs ethr = 7.14E-11, avg # of iterations = 24.7 total cpu time spent up to now is 171.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): -3.9957 -3.9957 5.8256 5.8256 5.8256 5.8256 6.1042 6.1042 11.0661 11.0661 11.0661 11.0661 13.4068 13.4068 17.3213 17.3213 17.3213 17.3213 17.7032 17.7032 20.9729 20.9729 k = 0.0074-0.0042 0.0060 ( 869 PWs) bands (ev): -3.9949 -3.9949 5.8236 5.8236 5.8277 5.8277 6.1042 6.1042 11.0587 11.0587 11.0726 11.0726 13.4103 13.4103 17.3122 17.3122 17.3282 17.3282 17.7023 17.7023 20.9729 20.9729 k = 0.0147-0.0085 0.0120 ( 869 PWs) bands (ev): -3.9925 -3.9925 5.8211 5.8211 5.8306 5.8306 6.1045 6.1045 11.0500 11.0500 11.0785 11.0785 13.4208 13.4208 17.3008 17.3008 17.3329 17.3329 17.6997 17.6997 20.9729 20.9729 k = 0.0221-0.0127 0.0180 ( 869 PWs) bands (ev): -3.9885 -3.9885 5.8175 5.8175 5.8346 5.8346 6.1051 6.1051 11.0397 11.0397 11.0842 11.0842 13.4383 13.4383 17.2871 17.2871 17.3353 17.3353 17.6953 17.6953 20.9729 20.9729 k = 0.0294-0.0170 0.0240 ( 869 PWs) bands (ev): -3.9829 -3.9829 5.8124 5.8124 5.8400 5.8400 6.1063 6.1063 11.0276 11.0276 11.0898 11.0898 13.4627 13.4627 17.2711 17.2711 17.3355 17.3355 17.6892 17.6892 20.9729 20.9729 k = 0.0368-0.0212 0.0300 ( 869 PWs) bands (ev): -3.9758 -3.9758 5.8058 5.8058 5.8467 5.8467 6.1083 6.1083 11.0135 11.0135 11.0957 11.0957 13.4939 13.4939 17.2527 17.2527 17.3334 17.3334 17.6812 17.6812 20.9729 20.9729 k = 0.0441-0.0255 0.0360 ( 869 PWs) bands (ev): -3.9671 -3.9671 5.7971 5.7971 5.8549 5.8549 6.1114 6.1114 10.9973 10.9973 11.1020 11.1020 13.5318 13.5318 17.2319 17.2319 17.3290 17.3290 17.6714 17.6714 20.9729 20.9729 k = 0.0515-0.0297 0.0420 ( 869 PWs) bands (ev): -3.9569 -3.9569 5.7864 5.7864 5.8646 5.8646 6.1160 6.1160 10.9788 10.9788 11.1089 11.1089 13.5762 13.5762 17.2086 17.2086 17.3223 17.3223 17.6597 17.6597 20.9729 20.9729 k = 0.0588-0.0340 0.0480 ( 861 PWs) bands (ev): -3.9452 -3.9452 5.7736 5.7736 5.8758 5.8758 6.1222 6.1222 10.9583 10.9583 11.1164 11.1164 13.6272 13.6272 17.1828 17.1828 17.3133 17.3133 17.6462 17.6462 20.9732 20.9732 k = 0.0662-0.0382 0.0540 ( 861 PWs) bands (ev): -3.9320 -3.9320 5.7584 5.7584 5.8884 5.8884 6.1302 6.1302 10.9354 10.9354 11.1246 11.1246 13.6844 13.6844 17.1543 17.1543 17.3017 17.3017 17.6305 17.6305 20.9732 20.9732 k = 0.0735-0.0425 0.0600 ( 861 PWs) bands (ev): -3.9173 -3.9173 5.7409 5.7409 5.9025 5.9025 6.1402 6.1402 10.9104 10.9104 11.1335 11.1335 13.7477 13.7477 17.1231 17.1231 17.2876 17.2876 17.6128 17.6128 20.9732 20.9732 k = 0.0809-0.0467 0.0660 ( 857 PWs) bands (ev): -3.9012 -3.9012 5.7213 5.7213 5.9180 5.9180 6.1522 6.1522 10.8834 10.8834 11.1432 11.1432 13.8169 13.8169 17.0891 17.0891 17.2710 17.2710 17.5929 17.5929 20.9733 20.9733 k = 0.0882-0.0509 0.0720 ( 857 PWs) bands (ev): -3.8837 -3.8837 5.6996 5.6996 5.9350 5.9350 6.1663 6.1663 10.8542 10.8542 11.1536 11.1536 13.8919 13.8919 17.0523 17.0523 17.2516 17.2516 17.5707 17.5707 20.9732 20.9732 k = 0.0956-0.0552 0.0780 ( 849 PWs) bands (ev): -3.8649 -3.8649 5.6761 5.6761 5.9534 5.9534 6.1824 6.1824 10.8232 10.8232 11.1649 11.1649 13.9724 13.9724 17.0127 17.0127 17.2297 17.2297 17.5464 17.5464 20.9735 20.9735 k = 0.1029-0.0594 0.0841 ( 849 PWs) bands (ev): -3.8447 -3.8447 5.6509 5.6509 5.9733 5.9733 6.2005 6.2005 10.7903 10.7903 11.1770 11.1770 14.0583 14.0583 16.9699 16.9699 17.2048 17.2048 17.5193 17.5193 20.9735 20.9735 k = 0.1103-0.0637 0.0901 ( 849 PWs) bands (ev): -3.8233 -3.8233 5.6243 5.6243 5.9946 5.9946 6.2205 6.2205 10.7557 10.7557 11.1899 11.1899 14.1492 14.1492 16.9241 16.9241 17.1770 17.1770 17.4898 17.4898 20.9734 20.9734 k = 0.1176-0.0679 0.0961 ( 849 PWs) bands (ev): -3.8006 -3.8006 5.5965 5.5965 6.0174 6.0174 6.2425 6.2425 10.7196 10.7196 11.2034 11.2034 14.2451 14.2451 16.8751 16.8751 17.1462 17.1462 17.4575 17.4575 20.9734 20.9734 k = 0.1250-0.0722 0.1021 ( 849 PWs) bands (ev): -3.7768 -3.7768 5.5677 5.5677 6.0415 6.0415 6.2662 6.2662 10.6820 10.6820 11.2178 11.2178 14.3458 14.3458 16.8230 16.8230 17.1123 17.1123 17.4224 17.4224 20.9734 20.9734 k = 0.1324-0.0764 0.1081 ( 841 PWs) bands (ev): -3.7519 -3.7519 5.5382 5.5382 6.0671 6.0671 6.2918 6.2918 10.6432 10.6432 11.2330 11.2330 14.4509 14.4509 16.7679 16.7679 17.0756 17.0756 17.3846 17.3846 20.9736 20.9736 k = 0.1397-0.0807 0.1141 ( 841 PWs) bands (ev): -3.7259 -3.7259 5.5081 5.5081 6.0941 6.0941 6.3191 6.3191 10.6033 10.6033 11.2488 11.2488 14.5603 14.5603 16.7094 16.7094 17.0356 17.0356 17.3436 17.3436 20.9736 20.9736 k = 0.1471-0.0849 0.1201 ( 841 PWs) bands (ev): -3.6989 -3.6989 5.4777 5.4777 6.1225 6.1225 6.3480 6.3480 10.5624 10.5624 11.2653 11.2653 14.6738 14.6738 16.6477 16.6477 16.9925 16.9925 17.2994 17.2994 20.9735 20.9735 k = 0.1544-0.0891 0.1261 ( 853 PWs) bands (ev): -3.6710 -3.6710 5.4468 5.4468 6.1521 6.1521 6.3785 6.3785 10.5205 10.5205 11.2825 11.2825 14.7911 14.7911 16.5827 16.5827 16.9460 16.9460 17.2518 17.2518 20.9731 20.9731 k = 0.1618-0.0934 0.1321 ( 853 PWs) bands (ev): -3.6421 -3.6421 5.4162 5.4162 6.1832 6.1832 6.4107 6.4107 10.4782 10.4782 11.3003 11.3003 14.9121 14.9121 16.5146 16.5146 16.8966 16.8966 17.2010 17.2010 20.9730 20.9730 k = 0.1691-0.0976 0.1381 ( 853 PWs) bands (ev): -3.6125 -3.6125 5.3857 5.3857 6.2156 6.2156 6.4444 6.4444 10.4354 10.4354 11.3188 11.3188 15.0365 15.0365 16.4435 16.4435 16.8441 16.8441 17.1468 17.1468 20.9730 20.9730 k = 0.1765-0.1019 0.1441 ( 849 PWs) bands (ev): -3.5822 -3.5822 5.3556 5.3556 6.2494 6.2494 6.4796 6.4796 10.3925 10.3925 11.3379 11.3379 15.1639 15.1639 16.3693 16.3693 16.7887 16.7887 17.0892 17.0892 20.9731 20.9731 k = 0.1838-0.1061 0.1501 ( 849 PWs) bands (ev): -3.5511 -3.5511 5.3259 5.3259 6.2845 6.2845 6.5163 6.5163 10.3494 10.3494 11.3574 11.3574 15.2940 15.2940 16.2921 16.2921 16.7304 16.7304 17.0280 17.0280 20.9730 20.9730 k = 0.1912-0.1104 0.1561 ( 849 PWs) bands (ev): -3.5195 -3.5195 5.2967 5.2967 6.3208 6.3208 6.5544 6.5544 10.3063 10.3063 11.3775 11.3775 15.4263 15.4263 16.2122 16.2122 16.6695 16.6695 16.9633 16.9633 20.9730 20.9730 k = 0.1985-0.1146 0.1621 ( 841 PWs) bands (ev): -3.4874 -3.4874 5.2684 5.2684 6.3585 6.3585 6.5939 6.5939 10.2636 10.2636 11.3982 11.3982 15.5599 15.5599 16.1301 16.1301 16.6066 16.6066 16.8953 16.8953 20.9732 20.9732 k = 0.2059-0.1189 0.1681 ( 841 PWs) bands (ev): -3.4548 -3.4548 5.2408 5.2408 6.3974 6.3974 6.6347 6.6347 10.2212 10.2212 11.4191 11.4191 15.6925 15.6925 16.0468 16.0468 16.5422 16.5422 16.8239 16.8239 20.9732 20.9732 k = 0.2132-0.1231 0.1741 ( 833 PWs) bands (ev): -3.4218 -3.4218 5.2141 5.2141 6.4374 6.4374 6.6767 6.6767 10.1796 10.1796 11.4405 11.4405 15.8149 15.8149 15.9699 15.9699 16.4783 16.4783 16.7499 16.7499 20.9735 20.9735 k = 0.2206-0.1274 0.1801 ( 833 PWs) bands (ev): -3.3886 -3.3886 5.1884 5.1884 6.4786 6.4786 6.7200 6.7200 10.1386 10.1386 11.4623 11.4623 15.8373 15.8373 15.9832 15.9832 16.4192 16.4192 16.6738 16.6738 20.9734 20.9734 k = 0.2279-0.1316 0.1861 ( 833 PWs) bands (ev): -3.3551 -3.3551 5.1637 5.1637 6.5210 6.5210 6.7644 6.7644 10.0986 10.0986 11.4843 11.4843 15.7561 15.7561 16.0738 16.0738 16.3790 16.3790 16.5989 16.5989 20.9734 20.9734 k = 0.2353-0.1358 0.1921 ( 833 PWs) bands (ev): -3.3216 -3.3216 5.1402 5.1402 6.5644 6.5644 6.8100 6.8100 10.0597 10.0597 11.5065 11.5065 15.6627 15.6627 16.1098 16.1098 16.3822 16.3822 16.5419 16.5419 20.9734 20.9734 k = 0.2426-0.1401 0.1981 ( 833 PWs) bands (ev): -3.2879 -3.2879 5.1179 5.1179 6.6089 6.6089 6.8566 6.8566 10.0222 10.0222 11.5290 11.5290 15.5653 15.5653 16.0752 16.0752 16.3649 16.3649 16.5741 16.5741 20.9734 20.9734 k = 0.2500-0.1443 0.2041 ( 833 PWs) bands (ev): -3.2543 -3.2543 5.0968 5.0968 6.6544 6.6544 6.9042 6.9042 9.9861 9.9861 11.5516 11.5516 15.4652 15.4652 16.0092 16.0092 16.2916 16.2916 16.6913 16.6913 20.9733 20.9733 k = 0.2574-0.1486 0.2101 ( 833 PWs) bands (ev): -3.2209 -3.2209 5.0769 5.0769 6.7009 6.7009 6.9527 6.9527 9.9517 9.9517 11.5743 11.5743 15.3629 15.3629 15.9311 15.9311 16.2030 16.2030 16.8332 16.8332 20.9733 20.9733 k = 0.2647-0.1528 0.2161 ( 833 PWs) bands (ev): -3.1876 -3.1876 5.0584 5.0584 6.7483 6.7483 7.0021 7.0021 9.9191 9.9191 11.5970 11.5970 15.2587 15.2587 15.8471 15.8471 16.1087 16.1087 16.9845 16.9845 20.9733 20.9733 k = 0.2721-0.1571 0.2221 ( 833 PWs) bands (ev): -3.1545 -3.1545 5.0412 5.0412 6.7965 6.7965 7.0523 7.0523 9.8884 9.8884 11.6198 11.6198 15.1528 15.1528 15.7593 15.7593 16.0110 16.0110 17.1408 17.1408 20.9733 20.9733 k = 0.2794-0.1613 0.2281 ( 833 PWs) bands (ev): -3.1218 -3.1218 5.0252 5.0252 6.8455 6.8455 7.1031 7.1031 9.8599 9.8599 11.6425 11.6425 15.0453 15.0453 15.6688 15.6688 15.9110 15.9110 17.3005 17.3005 20.9733 20.9733 k = 0.2868-0.1656 0.2341 ( 833 PWs) bands (ev): -3.0896 -3.0896 5.0106 5.0106 6.8953 6.8953 7.1546 7.1546 9.8336 9.8336 11.6651 11.6651 14.9365 14.9365 15.5762 15.5762 15.8093 15.8093 17.4627 17.4627 20.9733 20.9733 k = 0.2941-0.1698 0.2401 ( 833 PWs) bands (ev): -3.0578 -3.0578 4.9973 4.9973 6.9456 6.9456 7.2065 7.2065 9.8098 9.8098 11.6875 11.6875 14.8266 14.8266 15.4819 15.4819 15.7063 15.7063 17.6269 17.6269 20.9733 20.9733 k = 0.3015-0.1741 0.2461 ( 833 PWs) bands (ev): -3.0266 -3.0266 4.9852 4.9852 6.9966 6.9966 7.2589 7.2589 9.7884 9.7884 11.7097 11.7097 14.7156 14.7156 15.3863 15.3863 15.6025 15.6025 17.7928 17.7928 20.9734 20.9734 k = 0.3088-0.1783 0.2522 ( 833 PWs) bands (ev): -2.9960 -2.9960 4.9744 4.9744 7.0481 7.0481 7.3116 7.3116 9.7697 9.7697 11.7316 11.7316 14.6038 14.6038 15.2897 15.2897 15.4984 15.4984 17.9602 17.9602 20.9734 20.9734 k = 0.3162-0.1825 0.2582 ( 833 PWs) bands (ev): -2.9661 -2.9661 4.9648 4.9648 7.0999 7.0999 7.3644 7.3644 9.7538 9.7538 11.7532 11.7532 14.4914 14.4914 15.1924 15.1924 15.3942 15.3942 18.1289 18.1289 20.9734 20.9734 k = 0.3235-0.1868 0.2642 ( 833 PWs) bands (ev): -2.9369 -2.9369 4.9563 4.9563 7.1520 7.1520 7.4173 7.4173 9.7406 9.7406 11.7744 11.7744 14.3784 14.3784 15.0948 15.0948 15.2905 15.2905 18.2986 18.2986 20.9735 20.9735 k = 0.3309-0.1910 0.2702 ( 829 PWs) bands (ev): -2.9086 -2.9086 4.9489 4.9489 7.2044 7.2044 7.4701 7.4701 9.7304 9.7304 11.7952 11.7952 14.2653 14.2653 14.9971 14.9971 15.1876 15.1876 18.4692 18.4692 20.9737 20.9737 k = 0.3382-0.1953 0.2762 ( 833 PWs) bands (ev): -2.8811 -2.8811 4.9425 4.9425 7.2568 7.2568 7.5226 7.5226 9.7231 9.7231 11.8155 11.8155 14.1519 14.1519 14.8997 14.8997 15.0856 15.0856 18.6405 18.6405 20.9736 20.9736 k = 0.3456-0.1995 0.2822 ( 833 PWs) bands (ev): -2.8546 -2.8546 4.9371 4.9371 7.3092 7.3092 7.5747 7.5747 9.7188 9.7188 11.8352 11.8352 14.0388 14.0388 14.8031 14.8031 14.9852 14.9852 18.8124 18.8124 20.9737 20.9737 k = 0.3529-0.2038 0.2882 ( 833 PWs) bands (ev): -2.8290 -2.8290 4.9326 4.9326 7.3613 7.3613 7.6262 7.6262 9.7175 9.7175 11.8543 11.8543 13.9260 13.9260 14.7076 14.7076 14.8866 14.8866 18.9847 18.9847 20.9737 20.9737 k = 0.3603-0.2080 0.2942 ( 833 PWs) bands (ev): -2.8045 -2.8045 4.9289 4.9289 7.4131 7.4131 7.6770 7.6770 9.7192 9.7192 11.8728 11.8728 13.8139 13.8139 14.6137 14.6137 14.7899 14.7899 19.1573 19.1573 20.9738 20.9738 k = 0.3676-0.2123 0.3002 ( 825 PWs) bands (ev): -2.7810 -2.7810 4.9261 4.9261 7.4646 7.4646 7.7269 7.7269 9.7239 9.7239 11.8907 11.8907 13.7027 13.7027 14.5218 14.5218 14.6956 14.6956 19.3301 19.3301 20.9743 20.9743 k = 0.3750-0.2165 0.3062 ( 826 PWs) bands (ev): -2.7586 -2.7586 4.9239 4.9239 7.5152 7.5152 7.7756 7.7756 9.7314 9.7314 11.9078 11.9078 13.5926 13.5926 14.4323 14.4323 14.6037 14.6037 19.5026 19.5026 20.9744 20.9744 k = 0.3824-0.2208 0.3122 ( 818 PWs) bands (ev): -2.7373 -2.7373 4.9224 4.9224 7.5651 7.5651 7.8230 7.8230 9.7417 9.7417 11.9242 11.9242 13.4842 13.4842 14.3457 14.3457 14.5148 14.5148 19.6749 19.6749 20.9748 20.9748 k = 0.3897-0.2250 0.3182 ( 822 PWs) bands (ev): -2.7172 -2.7172 4.9212 4.9212 7.6139 7.6139 7.8688 7.8688 9.7544 9.7544 11.9397 11.9397 13.3774 13.3774 14.2622 14.2622 14.4287 14.4287 19.8465 19.8465 20.9749 20.9749 k = 0.3971-0.2292 0.3242 ( 822 PWs) bands (ev): -2.6983 -2.6983 4.9205 4.9205 7.6615 7.6615 7.9128 7.9128 9.7697 9.7697 11.9546 11.9546 13.2731 13.2731 14.1825 14.1825 14.3460 14.3460 20.0173 20.0173 20.9752 20.9752 k = 0.4044-0.2335 0.3302 ( 822 PWs) bands (ev): -2.6806 -2.6806 4.9203 4.9203 7.7076 7.7076 7.9548 7.9548 9.7870 9.7870 11.9686 11.9686 13.1714 13.1714 14.1068 14.1068 14.2668 14.2668 20.1869 20.1869 20.9757 20.9757 k = 0.4118-0.2377 0.3362 ( 818 PWs) bands (ev): -2.6641 -2.6641 4.9203 4.9203 7.7520 7.7520 7.9946 7.9946 9.8063 9.8063 11.9818 11.9818 13.0731 13.0732 14.0357 14.0357 14.1916 14.1916 20.3549 20.3549 20.9765 20.9765 k = 0.4191-0.2420 0.3422 ( 818 PWs) bands (ev): -2.6489 -2.6489 4.9206 4.9206 7.7945 7.7945 8.0320 8.0320 9.8269 9.8269 11.9943 11.9943 12.9784 12.9784 13.9692 13.9692 14.1206 14.1206 20.5206 20.5206 20.9776 20.9776 k = 0.4265-0.2462 0.3482 ( 818 PWs) bands (ev): -2.6350 -2.6350 4.9211 4.9211 7.8347 7.8347 8.0667 8.0667 9.8487 9.8487 12.0061 12.0061 12.8879 12.8879 13.9079 13.9079 14.0540 14.0540 20.6828 20.6828 20.9801 20.9801 k = 0.4338-0.2505 0.3542 ( 818 PWs) bands (ev): -2.6224 -2.6224 4.9217 4.9217 7.8725 7.8725 8.0986 8.0986 9.8711 9.8711 12.0173 12.0173 12.8022 12.8022 13.8519 13.8519 13.9922 13.9922 20.8368 20.8368 20.9878 20.9878 k = 0.4412-0.2547 0.3602 ( 818 PWs) bands (ev): -2.6110 -2.6110 4.9224 4.9224 7.9074 7.9074 8.1276 8.1276 9.8935 9.8935 12.0278 12.0278 12.7220 12.7220 13.8015 13.8015 13.9355 13.9355 20.9431 20.9431 21.0393 21.0393 k = 0.4485-0.2590 0.3662 ( 818 PWs) bands (ev): -2.6010 -2.6010 4.9231 4.9231 7.9393 7.9393 8.1533 8.1533 9.9155 9.9155 12.0379 12.0379 12.6479 12.6479 13.7569 13.7569 13.8843 13.8843 20.9632 20.9632 21.1723 21.1723 k = 0.4559-0.2632 0.3722 ( 818 PWs) bands (ev): -2.5923 -2.5923 4.9238 4.9238 7.9677 7.9677 8.1758 8.1758 9.9363 9.9363 12.0475 12.0475 12.5806 12.5806 13.7182 13.7182 13.8389 13.8389 20.9673 20.9673 21.3147 21.3147 k = 0.4632-0.2674 0.3782 ( 810 PWs) bands (ev): -2.5849 -2.5849 4.9245 4.9245 7.9926 7.9926 8.1950 8.1950 9.9555 9.9555 12.0568 12.0568 12.5210 12.5210 13.6856 13.6856 13.7997 13.7997 20.9692 20.9692 21.4511 21.4511 k = 0.4706-0.2717 0.3842 ( 810 PWs) bands (ev): -2.5789 -2.5789 4.9251 4.9251 8.0133 8.0133 8.2107 8.2107 9.9722 9.9722 12.0654 12.0654 12.4698 12.4698 13.6590 13.6590 13.7670 13.7670 20.9701 20.9701 21.5764 21.5764 k = 0.4779-0.2759 0.3902 ( 814 PWs) bands (ev): -2.5742 -2.5742 4.9256 4.9256 8.0297 8.0297 8.2228 8.2228 9.9859 9.9860 12.0731 12.0731 12.4280 12.4280 13.6384 13.6384 13.7410 13.7410 20.9704 20.9704 21.6857 21.6857 k = 0.4853-0.2802 0.3962 ( 818 PWs) bands (ev): -2.5708 -2.5708 4.9257 4.9257 8.0416 8.0416 8.2315 8.2315 9.9962 9.9962 12.0795 12.0795 12.3968 12.3968 13.6238 13.6238 13.7222 13.7222 20.9706 20.9706 21.7726 21.7726 k = 0.4926-0.2844 0.4022 ( 806 PWs) bands (ev): -2.5688 -2.5688 4.9260 4.9260 8.0490 8.0490 8.2369 8.2369 10.0025 10.0025 12.0840 12.0840 12.3774 12.3774 13.6152 13.6152 13.7109 13.7109 20.9712 20.9712 21.8295 21.8295 k = 0.5000-0.2887 0.4082 ( 806 PWs) bands (ev): -2.5681 -2.5681 4.9260 4.9260 8.0514 8.0514 8.2387 8.2387 10.0047 10.0047 12.0855 12.0855 12.3708 12.3708 13.6123 13.6123 13.7071 13.7071 20.9712 20.9712 21.8495 21.8495 k = 0.5000-0.2887 0.4082 ( 806 PWs) bands (ev): -2.5681 -2.5681 4.9260 4.9260 8.0514 8.0514 8.2387 8.2387 10.0047 10.0047 12.0855 12.0855 12.3708 12.3708 13.6123 13.6123 13.7071 13.7071 20.9712 20.9712 21.8495 21.8495 k = 0.5000-0.2802 0.4143 ( 806 PWs) bands (ev): -2.5726 -2.5636 4.9256 4.9292 8.0453 8.0559 8.2356 8.2401 9.9959 10.0134 12.0584 12.1061 12.3214 12.4193 13.5566 13.6459 13.7051 13.7410 20.9712 20.9712 21.8469 21.8550 k = 0.5000-0.2717 0.4203 ( 814 PWs) bands (ev): -2.5772 -2.5591 4.9279 4.9351 8.0372 8.0584 8.2309 8.2397 9.9869 10.0219 12.0220 12.1218 12.2758 12.4621 13.5023 13.6525 13.7140 13.8092 20.9709 20.9709 21.8473 21.8634 k = 0.5000-0.2632 0.4263 ( 818 PWs) bands (ev): -2.5817 -2.5546 4.9329 4.9437 8.0273 8.0592 8.2249 8.2378 9.9779 10.0304 11.9752 12.1344 12.2373 12.4949 13.4581 13.6520 13.7283 13.8904 20.9707 20.9708 21.8507 21.8747 k = 0.5000-0.2547 0.4323 ( 816 PWs) bands (ev): -2.5862 -2.5501 4.9407 4.9551 8.0154 8.0581 8.2177 8.2344 9.9687 10.0388 11.9183 12.1444 12.2069 12.5142 13.4279 13.6506 13.7469 13.9771 20.9708 20.9708 21.8571 21.8888 k = 0.5000-0.2462 0.4383 ( 816 PWs) bands (ev): -2.5907 -2.5457 4.9511 4.9693 8.0014 8.0548 8.2094 8.2296 9.9595 10.0470 11.8537 12.1521 12.1833 12.5179 13.4132 13.6497 13.7699 14.0667 20.9708 20.9708 21.8665 21.9059 k = 0.5000-0.2377 0.4443 ( 816 PWs) bands (ev): -2.5951 -2.5413 4.9643 4.9861 7.9849 8.0491 8.2002 8.2235 9.9501 10.0552 11.7841 12.1574 12.1645 12.5063 13.4133 13.6495 13.7976 14.1580 20.9708 20.9708 21.8790 21.9257 k = 0.5000-0.2292 0.4503 ( 816 PWs) bands (ev): -2.5994 -2.5370 4.9800 5.0057 7.9660 8.0406 8.1905 8.2166 9.9406 10.0633 11.7119 12.1491 12.1600 12.4819 13.4254 13.6503 13.8304 14.2501 20.9707 20.9708 21.8947 21.9484 k = 0.5000-0.2208 0.4563 ( 816 PWs) bands (ev): -2.6037 -2.5328 4.9984 5.0279 7.9443 8.0290 8.1804 8.2090 9.9310 10.0713 11.6388 12.1360 12.1587 12.4491 13.4459 13.6519 13.8689 14.3424 20.9707 20.9707 21.9134 21.9739 k = 0.5000-0.2123 0.4623 ( 816 PWs) bands (ev): -2.6079 -2.5286 5.0193 5.0528 7.9198 8.0140 8.1701 8.2012 9.9213 10.0792 11.5660 12.1245 12.1522 12.4127 13.4711 13.6544 13.9130 14.4345 20.9707 20.9707 21.9353 22.0021 k = 0.5000-0.2038 0.4683 ( 816 PWs) bands (ev): -2.6121 -2.5245 5.0428 5.0803 7.8924 7.9951 8.1599 8.1935 9.9115 10.0869 11.4944 12.1142 12.1379 12.3780 13.4982 13.6575 13.9626 14.5257 20.9706 20.9707 21.9604 22.0330 k = 0.5000-0.1953 0.4743 ( 816 PWs) bands (ev): -2.6161 -2.5205 5.0687 5.1104 7.8620 7.9722 8.1497 8.1861 9.9017 10.0946 11.4247 12.1047 12.1138 12.3496 13.5252 13.6614 14.0172 14.6159 20.9706 20.9706 21.9887 22.0666 k = 0.5000-0.1868 0.4803 ( 822 PWs) bands (ev): -2.6200 -2.5166 5.0971 5.1430 7.8283 7.9449 8.1398 8.1790 9.8919 10.1021 11.3572 12.0791 12.0960 12.3295 13.5512 13.6658 14.0756 14.7045 20.9703 20.9704 22.0201 22.1029 k = 0.5000-0.1783 0.4863 ( 822 PWs) bands (ev): -2.6239 -2.5129 5.1278 5.1781 7.7919 7.9137 8.1301 8.1724 9.8820 10.1095 11.2927 12.0362 12.0880 12.3173 13.5757 13.6707 14.1372 14.7913 20.9703 20.9703 22.0548 22.1417 k = 0.5000-0.1698 0.4923 ( 820 PWs) bands (ev): -2.6276 -2.5092 5.1608 5.2156 7.7527 7.8784 8.1209 8.1663 9.8723 10.1167 11.2312 11.9880 12.0806 12.3109 13.5987 13.6760 14.2007 14.8761 20.9703 20.9704 22.0928 22.1830 k = 0.5000-0.1613 0.4983 ( 826 PWs) bands (ev): -2.6312 -2.5057 5.1959 5.2555 7.7107 7.8391 8.1118 8.1605 9.8625 10.1237 11.1730 11.9372 12.0736 12.3079 13.6200 13.6815 14.2651 14.9584 20.9701 20.9701 22.1338 22.2266 k = 0.5000-0.1528 0.5043 ( 826 PWs) bands (ev): -2.6347 -2.5023 5.2331 5.2976 7.6661 7.7961 8.1033 8.1551 9.8529 10.1305 11.1183 11.8856 12.0671 12.3072 13.6401 13.6873 14.3297 15.0381 20.9700 20.9701 22.1781 22.2725 k = 0.5000-0.1443 0.5103 ( 828 PWs) bands (ev): -2.6380 -2.4991 5.2723 5.3419 7.6191 7.7496 8.0951 8.1499 9.8435 10.1371 11.0672 11.8347 12.0609 12.3079 13.6588 13.6933 14.3937 15.1149 20.9699 20.9699 22.2255 22.3205 k = 0.5000-0.1358 0.5163 ( 828 PWs) bands (ev): -2.6412 -2.4960 5.3134 5.3884 7.5700 7.6998 8.0873 8.1451 9.8344 10.1436 11.0197 11.7852 12.0553 12.3094 13.6765 13.6994 14.4565 15.1886 20.9699 20.9699 22.2759 22.3705 k = 0.5000-0.1274 0.5223 ( 828 PWs) bands (ev): -2.6442 -2.4930 5.3561 5.4368 7.5189 7.6470 8.0799 8.1404 9.8255 10.1498 10.9759 11.7377 12.0501 12.3114 13.6930 13.7055 14.5174 15.2590 20.9698 20.9698 22.3293 22.4223 k = 0.5000-0.1189 0.5283 ( 828 PWs) bands (ev): -2.6470 -2.4902 5.4003 5.4870 7.4662 7.5915 8.0730 8.1361 9.8170 10.1557 10.9356 11.6926 12.0453 12.3137 13.7085 13.7115 14.5761 15.3258 20.9698 20.9698 22.3855 22.4755 k = 0.5000-0.1104 0.5343 ( 828 PWs) bands (ev): -2.6497 -2.4876 5.4458 5.5389 7.4121 7.5336 8.0664 8.1319 9.8089 10.1614 10.8988 11.6502 12.0408 12.3161 13.7174 13.7230 14.6322 15.3889 20.9697 20.9698 22.4442 22.5298 k = 0.5000-0.1019 0.5403 ( 832 PWs) bands (ev): -2.6522 -2.4852 5.4924 5.5922 7.3570 7.4737 8.0603 8.1279 9.8012 10.1666 10.8655 11.6106 12.0366 12.3185 13.7231 13.7365 14.6852 15.4480 20.9695 20.9696 22.5052 22.5849 k = 0.5000-0.0934 0.5463 ( 832 PWs) bands (ev): -2.6546 -2.4829 5.5398 5.6468 7.3013 7.4122 8.0545 8.1242 9.7940 10.1716 10.8355 11.5740 12.0329 12.3208 13.7286 13.7491 14.7350 15.5031 20.9695 20.9695 22.5683 22.6404 k = 0.5000-0.0849 0.5523 ( 832 PWs) bands (ev): -2.6567 -2.4808 5.5877 5.7024 7.2455 7.3497 8.0493 8.1207 9.7873 10.1763 10.8086 11.5405 12.0295 12.3231 13.7338 13.7606 14.7812 15.5539 20.9694 20.9695 22.6329 22.6957 k = 0.5000-0.0764 0.5583 ( 832 PWs) bands (ev): -2.6587 -2.4789 5.6355 5.7585 7.1901 7.2866 8.0444 8.1175 9.7812 10.1806 10.7848 11.5102 12.0264 12.3252 13.7386 13.7712 14.8237 15.6003 20.9694 20.9694 22.6986 22.7501 k = 0.5000-0.0679 0.5643 ( 828 PWs) bands (ev): -2.6604 -2.4772 5.6828 5.8146 7.1357 7.2237 8.0401 8.1145 9.7758 10.1846 10.7640 11.4830 12.0237 12.3271 13.7431 13.7808 14.8622 15.6423 20.9695 20.9695 22.7645 22.8030 k = 0.5000-0.0594 0.5703 ( 828 PWs) bands (ev): -2.6620 -2.4757 5.7288 5.8703 7.0831 7.1616 8.0363 8.1119 9.7709 10.1881 10.7459 11.4590 12.0213 12.3289 13.7472 13.7892 14.8965 15.6796 20.9695 20.9695 22.8296 22.8533 k = 0.5000-0.0509 0.5764 ( 828 PWs) bands (ev): -2.6633 -2.4743 5.7729 5.9245 7.0332 7.1015 8.0329 8.1095 9.7666 10.1912 10.7305 11.4383 12.0192 12.3304 13.7507 13.7966 14.9266 15.7121 20.9694 20.9695 22.8926 22.9002 k = 0.5000-0.0425 0.5824 ( 828 PWs) bands (ev): -2.6645 -2.4732 5.8139 5.9762 6.9872 7.0446 8.0300 8.1075 9.7630 10.1938 10.7177 11.4207 12.0175 12.3317 13.7538 13.8029 14.9522 15.7397 20.9694 20.9694 22.9422 22.9511 k = 0.5000-0.0340 0.5884 ( 832 PWs) bands (ev): -2.6655 -2.4723 5.8505 6.0238 6.9462 6.9925 8.0276 8.1058 9.7599 10.1959 10.7073 11.4063 12.0161 12.3328 13.7563 13.8080 14.9732 15.7624 20.9693 20.9693 22.9757 22.9775 k = 0.5000-0.0255 0.5944 ( 840 PWs) bands (ev): -2.6662 -2.4716 5.8814 6.0652 6.9118 6.9475 8.0257 8.1045 9.7575 10.1976 10.6992 11.3951 12.0149 12.3336 13.7582 13.8120 14.9897 15.7800 20.9689 20.9690 22.9751 22.9836 k = 0.5000-0.0170 0.6004 ( 840 PWs) bands (ev): -2.6668 -2.4711 5.9050 6.0979 6.8857 6.9121 8.0244 8.1035 9.7559 10.1988 10.6936 11.3871 12.0142 12.3342 13.7596 13.8149 15.0015 15.7927 20.9689 20.9690 22.9728 22.9822 k = 0.5000-0.0085 0.6064 ( 848 PWs) bands (ev): -2.6671 -2.4708 5.9199 6.1191 6.8693 6.8893 8.0234 8.1028 9.7548 10.1994 10.6902 11.3824 12.0135 12.3345 13.7604 13.8165 15.0086 15.8004 20.9686 20.9687 22.9713 22.9810 k = 0.5000-0.0000 0.6124 ( 848 PWs) bands (ev): -2.6672 -2.4707 5.9250 6.1264 6.8637 6.8814 8.0232 8.1026 9.7545 10.1997 10.6890 11.3808 12.0134 12.3346 13.7607 13.8171 15.0110 15.8029 20.9686 20.9687 22.9708 22.9805 k = 0.5000-0.0000 0.6124 ( 848 PWs) bands (ev): -2.6672 -2.4707 5.9250 6.1264 6.8637 6.8814 8.0232 8.1026 9.7545 10.1997 10.6890 11.3808 12.0134 12.3346 13.7607 13.8171 15.0110 15.8029 20.9686 20.9687 22.9708 22.9805 k = 0.4948 0.0090 0.6124 ( 848 PWs) bands (ev): -2.6673 -2.4709 5.9227 6.1230 6.8643 6.8858 8.0239 8.1024 9.7529 10.1964 10.6929 11.3828 12.0147 12.3350 13.7536 13.8253 15.0100 15.8016 20.9686 20.9687 22.9490 22.9633 k = 0.4896 0.0180 0.6124 ( 842 PWs) bands (ev): -2.6676 -2.4716 5.9158 6.1127 6.8678 6.8980 8.0261 8.1021 9.7479 10.1864 10.7045 11.3891 12.0186 12.3362 13.7384 13.8441 15.0069 15.7975 20.9688 20.9689 22.9106 22.9270 k = 0.4844 0.0271 0.6124 ( 836 PWs) bands (ev): -2.6680 -2.4727 5.9047 6.0963 6.8756 6.9163 8.0292 8.1014 9.7389 10.1698 10.7235 11.4001 12.0247 12.3384 13.7210 13.8676 15.0013 15.7902 20.9690 20.9690 22.8698 22.8855 k = 0.4792 0.0361 0.6124 ( 828 PWs) bands (ev): -2.6686 -2.4741 5.8898 6.0745 6.8879 6.9399 8.0333 8.1005 9.7257 10.1475 10.7487 11.4154 12.0327 12.3418 13.7037 13.8940 14.9932 15.7795 20.9693 20.9693 22.8291 22.8432 k = 0.4740 0.0451 0.6124 ( 828 PWs) bands (ev): -2.6693 -2.4759 5.8715 6.0483 6.9046 6.9679 8.0376 8.0991 9.7084 10.1209 10.7783 11.4347 12.0423 12.3463 13.6871 13.9225 14.9823 15.7653 20.9692 20.9693 22.7890 22.8016 k = 0.4688 0.0541 0.6124 ( 824 PWs) bands (ev): -2.6701 -2.4779 5.8506 6.0189 6.9253 6.9999 8.0416 8.0974 9.6873 10.0912 10.8112 11.4576 12.0535 12.3524 13.6717 13.9531 14.9687 15.7475 20.9693 20.9694 22.7497 22.7617 k = 0.4635 0.0631 0.6124 ( 826 PWs) bands (ev): -2.6710 -2.4802 5.8275 5.9873 6.9497 7.0351 8.0446 8.0956 9.6627 10.0595 10.8457 11.4831 12.0661 12.3602 13.6577 13.9857 14.9520 15.7258 20.9692 20.9692 22.7112 22.7235 k = 0.4583 0.0722 0.6124 ( 828 PWs) bands (ev): -2.6719 -2.4826 5.8030 5.9542 6.9773 7.0729 8.0455 8.0940 9.6352 10.0271 10.8807 11.5104 12.0801 12.3701 13.6454 14.0202 14.9324 15.7003 20.9691 20.9691 22.6734 22.6873 k = 0.4531 0.0812 0.6124 ( 830 PWs) bands (ev): -2.6728 -2.4852 5.7777 5.9207 7.0076 7.1129 8.0435 8.0931 9.6053 9.9946 10.9154 11.5385 12.0956 12.3820 13.6350 14.0568 14.9100 15.6710 20.9689 20.9690 22.6368 22.6529 k = 0.4479 0.0902 0.6124 ( 830 PWs) bands (ev): -2.6737 -2.4879 5.7521 5.8872 7.0403 7.1547 8.0379 8.0929 9.5738 9.9629 10.9488 11.5665 12.1125 12.3961 13.6268 14.0954 14.8848 15.6380 20.9689 20.9689 22.6015 22.6203 k = 0.4427 0.0992 0.6124 ( 828 PWs) bands (ev): -2.6747 -2.4907 5.7266 5.8543 7.0752 7.1979 8.0289 8.0929 9.5412 9.9324 10.9805 11.5935 12.1310 12.4123 13.6209 14.1360 14.8570 15.6014 20.9689 20.9689 22.5678 22.5893 k = 0.4375 0.1083 0.6124 ( 829 PWs) bands (ev): -2.6756 -2.4935 5.7017 5.8226 7.1117 7.2419 8.0165 8.0923 9.5082 9.9035 11.0099 11.6185 12.1509 12.4302 13.6175 14.1786 14.8269 15.5612 20.9688 20.9689 22.5356 22.5598 k = 0.4323 0.1173 0.6124 ( 827 PWs) bands (ev): -2.6765 -2.4962 5.6779 5.7924 7.1497 7.2866 8.0012 8.0903 9.4755 9.8766 11.0367 11.6412 12.1722 12.4497 13.6166 14.2232 14.7947 15.5178 20.9688 20.9689 22.5053 22.5318 k = 0.4271 0.1263 0.6124 ( 829 PWs) bands (ev): -2.6773 -2.4988 5.6552 5.7638 7.1890 7.3315 7.9831 8.0865 9.4436 9.8519 11.0607 11.6610 12.1945 12.4700 13.6185 14.2697 14.7608 15.4712 20.9687 20.9687 22.4769 22.5053 k = 0.4219 0.1353 0.6124 ( 829 PWs) bands (ev): -2.6781 -2.5014 5.6340 5.7374 7.2291 7.3762 7.9627 8.0805 9.4131 9.8297 11.0819 11.6780 12.2175 12.4907 13.6230 14.3181 14.7259 15.4218 20.9686 20.9687 22.4507 22.4803 k = 0.4167 0.1443 0.6124 ( 826 PWs) bands (ev): -2.6788 -2.5038 5.6145 5.7132 7.2700 7.4201 7.9402 8.0720 9.3846 9.8099 11.1002 11.6920 12.2406 12.5112 13.6302 14.3681 14.6905 15.3700 20.9687 20.9687 22.4269 22.4569 k = 0.4115 0.1534 0.6124 ( 826 PWs) bands (ev): -2.6794 -2.5060 5.5970 5.6915 7.3113 7.4626 7.9161 8.0609 9.3585 9.7926 11.1159 11.7034 12.2632 12.5306 13.6396 14.4192 14.6556 15.3161 20.9686 20.9687 22.4055 22.4352 k = 0.4062 0.1624 0.6124 ( 828 PWs) bands (ev): -2.6800 -2.5079 5.5814 5.6723 7.3527 7.5027 7.8909 8.0473 9.3351 9.7778 11.1289 11.7124 12.2846 12.5485 13.6508 14.4704 14.6229 15.2607 20.9685 20.9686 22.3869 22.4152 k = 0.4010 0.1714 0.6124 ( 825 PWs) bands (ev): -2.6804 -2.5097 5.5681 5.6560 7.3938 7.5391 7.8659 8.0315 9.3150 9.7655 11.1395 11.7194 12.3042 12.5644 13.6632 14.5177 14.5971 15.2046 20.9686 20.9686 22.3713 22.3973 k = 0.3958 0.1804 0.6124 ( 825 PWs) bands (ev): -2.6808 -2.5111 5.5571 5.6424 7.4343 7.5696 7.8427 8.0142 9.2982 9.7555 11.1479 11.7247 12.3212 12.5777 13.6758 14.5369 14.6025 15.1485 20.9686 20.9686 22.3588 22.3818 k = 0.3906 0.1894 0.6124 ( 827 PWs) bands (ev): -2.6811 -2.5123 5.5485 5.6318 7.4734 7.5908 7.8236 7.9965 9.2850 9.7478 11.1542 11.7284 12.3350 12.5882 13.6875 14.5223 14.6447 15.0943 20.9684 20.9685 22.3494 22.3689 k = 0.3854 0.1985 0.6124 ( 824 PWs) bands (ev): -2.6813 -2.5131 5.5423 5.6242 7.5105 7.5993 7.8113 7.9804 9.2755 9.7424 11.1586 11.7309 12.3453 12.5959 13.6970 14.5059 14.6902 15.0450 20.9685 20.9686 22.3432 22.3590 k = 0.3802 0.2075 0.6124 ( 824 PWs) bands (ev): -2.6815 -2.5136 5.5385 5.6196 7.5439 7.5931 7.8061 7.9685 9.2698 9.7392 11.1612 11.7324 12.3517 12.6005 13.7032 14.4948 14.7265 15.0070 20.9685 20.9686 22.3398 22.3525 k = 0.3750 0.2165 0.6124 ( 824 PWs) bands (ev): -2.6815 -2.5138 5.5373 5.6181 7.5669 7.5790 7.8051 7.9641 9.2679 9.7381 11.1621 11.7328 12.3538 12.6020 13.7054 14.4909 14.7412 14.9917 20.9685 20.9686 22.3387 22.3502 k = 0.3750 0.2165 0.6124 ( 824 PWs) bands (ev): -2.6815 -2.5138 5.5373 5.6181 7.5669 7.5790 7.8051 7.9641 9.2679 9.7381 11.1621 11.7328 12.3538 12.6020 13.7054 14.4909 14.7412 14.9917 20.9685 20.9686 22.3387 22.3502 k = 0.3698 0.2135 0.6039 ( 824 PWs) bands (ev): -2.6878 -2.5171 5.5789 5.6616 7.5315 7.5342 7.7677 7.9206 9.2482 9.7489 11.1309 11.7013 12.4180 12.6439 13.6974 14.5580 14.7383 15.0589 20.9682 20.9683 22.3144 22.3341 k = 0.3646 0.2105 0.5954 ( 824 PWs) bands (ev): -2.6944 -2.5211 5.6204 5.7047 7.4810 7.5009 7.7291 7.8698 9.2404 9.7669 11.1002 11.6687 12.4845 12.6884 13.6864 14.6175 14.7398 15.1270 20.9678 20.9680 22.2705 22.2799 k = 0.3594 0.2075 0.5869 ( 824 PWs) bands (ev): -2.7013 -2.5259 5.6617 5.7472 7.4275 7.4670 7.6894 7.8120 9.2448 9.7923 11.0699 11.6355 12.5524 12.7346 13.6730 14.6518 14.7637 15.1957 20.9674 20.9676 22.1930 22.2070 k = 0.3542 0.2045 0.5784 ( 822 PWs) bands (ev): -2.7086 -2.5315 5.7026 5.7890 7.3709 7.4325 7.6492 7.7481 9.2610 9.8254 11.0401 11.6020 12.6211 12.7814 13.6583 14.6531 14.8182 15.2651 20.9669 20.9672 22.0878 22.1268 k = 0.3490 0.2015 0.5698 ( 820 PWs) bands (ev): -2.7163 -2.5379 5.7431 5.8298 7.3113 7.3973 7.6087 7.6790 9.2884 9.8660 11.0110 11.5686 12.6898 12.8275 13.6436 14.6393 14.8860 15.3350 20.9663 20.9666 21.9720 22.0332 k = 0.3438 0.1985 0.5613 ( 816 PWs) bands (ev): -2.7245 -2.5452 5.7829 5.8696 7.2488 7.3610 7.5684 7.6062 9.3263 9.9139 10.9828 11.5355 12.7578 12.8708 13.6307 14.6197 14.9582 15.4052 20.9655 20.9660 21.8493 21.9292 k = 0.3385 0.1955 0.5528 ( 816 PWs) bands (ev): -2.7330 -2.5533 5.8220 5.9081 7.1837 7.3230 7.5283 7.5314 9.3735 9.9688 10.9557 11.5028 12.8242 12.9093 13.6216 14.5976 15.0321 15.4758 20.9642 20.9650 21.7215 21.8170 k = 0.3333 0.1925 0.5443 ( 816 PWs) bands (ev): -2.7421 -2.5623 5.8602 5.9453 7.1164 7.2821 7.4568 7.4886 9.4293 10.0300 10.9301 11.4709 12.8884 12.9402 13.6192 14.5747 15.1069 15.5464 20.9624 20.9636 21.5900 21.6983 k = 0.3281 0.1894 0.5358 ( 816 PWs) bands (ev): -2.7517 -2.5722 5.8976 5.9809 7.0473 7.2359 7.3857 7.4495 9.4928 10.0967 10.9067 11.4400 12.9493 12.9609 13.6262 14.5523 15.1821 15.6171 20.9596 20.9617 21.4562 21.5746 k = 0.3229 0.1864 0.5273 ( 816 PWs) bands (ev): -2.7618 -2.5831 5.9340 6.0151 6.9768 7.1812 7.3223 7.4109 9.5631 10.1676 10.8863 11.4103 12.9696 13.0061 13.6445 14.5318 15.2575 15.6878 20.9545 20.9586 21.3219 21.4475 k = 0.3177 0.1834 0.5188 ( 820 PWs) bands (ev): -2.7724 -2.5949 5.9694 6.0475 6.9053 7.1162 7.2689 7.3728 9.6391 10.2410 10.8704 11.3820 12.9656 13.0577 13.6748 14.5144 15.3328 15.7582 20.9436 20.9531 21.1910 21.3187 k = 0.3125 0.1804 0.5103 ( 820 PWs) bands (ev): -2.7837 -2.6076 6.0037 6.0782 6.8334 7.0430 7.2243 7.3353 9.7202 10.3141 10.8616 11.3557 12.9500 13.1031 13.7165 14.5017 15.4080 15.8285 20.9129 20.9419 21.0782 21.1925 k = 0.3073 0.1774 0.5018 ( 830 PWs) bands (ev): -2.7955 -2.6214 6.0367 6.1068 6.7613 6.9651 7.1853 7.2983 9.8052 10.3824 10.8635 11.3316 12.9246 13.1412 13.7678 14.4947 15.4829 15.8981 20.8294 20.9109 21.0161 21.0828 k = 0.3021 0.1744 0.4933 ( 830 PWs) bands (ev): -2.8080 -2.6361 6.0686 6.1335 6.6896 6.8853 7.1499 7.2618 9.8933 10.4401 10.8818 11.3104 12.8921 13.1715 13.8269 14.4948 15.5575 15.9675 20.7037 20.8310 20.9954 21.0202 k = 0.2969 0.1714 0.4848 ( 830 PWs) bands (ev): -2.8211 -2.6518 6.0993 6.1581 6.6185 6.8053 7.1169 7.2259 9.9830 10.4813 10.9215 11.2925 12.8547 13.1934 13.8919 14.5028 15.6317 16.0364 20.5642 20.7087 20.9873 20.9980 k = 0.2917 0.1684 0.4763 ( 830 PWs) bands (ev): -2.8349 -2.6685 6.1287 6.1803 6.5483 6.7263 7.0855 7.1904 10.0731 10.5043 10.9833 11.2789 12.8146 13.2071 13.9612 14.5191 15.7053 16.1046 20.4198 20.5713 20.9833 20.9891 k = 0.2865 0.1654 0.4678 ( 822 PWs) bands (ev): -2.8494 -2.6861 6.1568 6.1998 6.4796 6.6493 7.0555 7.1555 10.1619 10.5125 11.0631 11.2704 12.7739 13.2132 14.0339 14.5437 15.7783 16.1721 20.2732 20.4282 20.9812 20.9850 k = 0.2812 0.1624 0.4593 ( 826 PWs) bands (ev): -2.8646 -2.7048 6.1834 6.2158 6.4123 6.5751 7.0266 7.1210 10.2475 10.5108 11.1540 11.2680 12.7348 13.2127 14.1088 14.5760 15.8506 16.2387 20.1250 20.2820 20.9794 20.9821 k = 0.2760 0.1594 0.4508 ( 826 PWs) bands (ev): -2.8805 -2.7245 6.2082 6.2273 6.3471 6.5053 6.9988 7.0869 10.3276 10.5033 11.2502 11.2732 12.6999 13.2072 14.1853 14.6153 15.9221 16.3045 19.9760 20.1339 20.9783 20.9804 k = 0.2708 0.1564 0.4423 ( 827 PWs) bands (ev): -2.8972 -2.7451 6.2295 6.2317 6.2859 6.4426 6.9721 7.0533 10.4002 10.4926 11.2871 11.3463 12.6723 13.1988 14.2630 14.6607 15.9927 16.3692 19.8265 19.9846 20.9774 20.9791 k = 0.2656 0.1534 0.4338 ( 825 PWs) bands (ev): -2.9145 -2.7667 6.2141 6.2237 6.2621 6.3926 6.9465 7.0201 10.4633 10.4803 11.3105 11.4375 12.6558 13.1896 14.3413 14.7110 16.0623 16.4330 19.6767 19.8344 20.9769 20.9783 k = 0.2604 0.1504 0.4253 ( 835 PWs) bands (ev): -2.9327 -2.7893 6.1580 6.1971 6.2796 6.3614 6.9218 6.9873 10.4675 10.5153 11.3431 11.5178 12.6548 13.1817 14.4197 14.7651 16.1305 16.4953 19.5267 19.6836 20.9760 20.9772 k = 0.2552 0.1473 0.4168 ( 835 PWs) bands (ev): -2.9516 -2.8128 6.1015 6.1538 6.2983 6.3474 6.8982 6.9549 10.4549 10.5562 11.3839 11.5824 12.6744 13.1780 14.4981 14.8223 16.1979 16.5566 19.3769 19.5325 20.9756 20.9766 k = 0.2500 0.1443 0.4082 ( 837 PWs) bands (ev): -2.9712 -2.8372 6.0472 6.1022 6.3159 6.3423 6.8756 6.9230 10.4428 10.5868 11.4299 11.6272 12.7180 13.1808 14.5761 14.8815 16.2641 16.6168 19.2274 19.3813 20.9751 20.9761 k = 0.2448 0.1413 0.3997 ( 835 PWs) bands (ev): -2.9916 -2.8626 5.9953 6.0481 6.3319 6.3403 6.8540 6.8915 10.4315 10.6087 11.4779 11.6511 12.7866 13.1925 14.6536 14.9421 16.3289 16.6755 19.0784 19.2303 20.9749 20.9758 k = 0.2396 0.1383 0.3912 ( 831 PWs) bands (ev): -3.0128 -2.8887 5.9461 5.9945 6.3386 6.3463 6.8335 6.8606 10.4214 10.6237 11.5241 11.6557 12.8782 13.2155 14.7301 15.0034 16.3923 16.7330 18.9302 19.0797 20.9748 20.9756 k = 0.2344 0.1353 0.3827 ( 831 PWs) bands (ev): -3.0347 -2.9157 5.8997 5.9426 6.3361 6.3588 6.8137 6.8300 10.4125 10.6336 11.5651 11.6448 12.9887 13.2517 14.8056 15.0647 16.4542 16.7889 18.7831 18.9296 20.9746 20.9753 k = 0.2292 0.1323 0.3742 ( 831 PWs) bands (ev): -3.0573 -2.9435 5.8561 5.8931 6.3321 6.3695 6.7948 6.7998 10.4050 10.6399 11.5984 11.6224 13.1140 13.3022 14.8797 15.1255 16.5143 16.8432 18.6372 18.7805 20.9745 20.9751 k = 0.2240 0.1293 0.3657 ( 831 PWs) bands (ev): -3.0806 -2.9721 5.8155 5.8462 6.3266 6.3783 6.7702 6.7765 10.3989 10.6438 11.5921 11.6227 13.2501 13.3674 14.9523 15.1853 16.5726 16.8959 18.4932 18.6326 20.9743 20.9749 k = 0.2188 0.1263 0.3572 ( 827 PWs) bands (ev): -3.1045 -3.0013 5.7779 5.8024 6.3194 6.3850 6.7411 6.7587 10.3945 10.6463 11.5567 11.6376 13.3940 13.4470 15.0232 15.2436 16.6290 16.9469 18.3513 18.4863 20.9743 20.9749 k = 0.2135 0.1233 0.3487 ( 831 PWs) bands (ev): -3.1292 -3.0312 5.7431 5.7614 6.3107 6.3897 6.7125 6.7413 10.3916 10.6481 11.5180 11.6432 13.5396 13.5432 15.0922 15.2999 16.6831 16.9962 18.2121 18.3418 20.9741 20.9746 k = 0.2083 0.1203 0.3402 ( 831 PWs) bands (ev): -3.1544 -3.0618 5.7114 5.7237 6.3004 6.3922 6.6846 6.7242 10.3903 10.6496 11.4780 11.6410 13.6437 13.6957 15.1591 15.3536 16.7348 17.0437 18.0764 18.1997 20.9740 20.9745 k = 0.2031 0.1173 0.3317 ( 831 PWs) bands (ev): -3.1803 -3.0928 5.6827 5.6892 6.2887 6.3926 6.6573 6.7071 10.3907 10.6514 11.4374 11.6321 13.7573 13.8498 15.2236 15.4042 16.7836 17.0893 17.9450 18.0605 20.9739 20.9743 k = 0.1979 0.1143 0.3232 ( 831 PWs) bands (ev): -3.2067 -3.1244 5.6571 5.6579 6.2758 6.3907 6.6307 6.6900 10.3928 10.6537 11.3972 11.6178 13.8787 14.0041 15.2858 15.4510 16.8290 17.1329 17.8193 17.9249 20.9738 20.9742 k = 0.1927 0.1113 0.3147 ( 833 PWs) bands (ev): -3.2336 -3.1564 5.6298 5.6344 6.2619 6.3865 6.6049 6.6726 10.3966 10.6568 11.3579 11.5994 14.0058 14.1571 15.3456 15.4933 16.8702 17.1745 17.7008 17.7934 20.9737 20.9741 k = 0.1875 0.1083 0.3062 ( 833 PWs) bands (ev): -3.2610 -3.1888 5.6050 5.6146 6.2470 6.3800 6.5799 6.6548 10.4021 10.6607 11.3200 11.5782 14.1371 14.3070 15.4030 15.5301 16.9058 17.2140 17.5920 17.6672 20.9736 20.9740 k = 0.1823 0.1052 0.2977 ( 833 PWs) bands (ev): -3.2888 -3.2214 5.5834 5.5978 6.2314 6.3712 6.5558 6.6366 10.4092 10.6656 11.2838 11.5549 14.2709 14.4519 15.4584 15.5606 16.9337 17.2510 17.4962 17.5475 20.9736 20.9739 k = 0.1771 0.1022 0.2892 ( 837 PWs) bands (ev): -3.3169 -3.2543 5.5649 5.5838 6.2151 6.3602 6.5325 6.6178 10.4180 10.6715 11.2495 11.5303 14.4055 14.5894 15.5126 15.5838 16.9507 17.2843 17.4181 17.4364 20.9734 20.9737 k = 0.1719 0.0992 0.2807 ( 833 PWs) bands (ev): -3.3453 -3.2873 5.5495 5.5726 6.1984 6.3472 6.5102 6.5985 10.4284 10.6787 11.2173 11.5053 14.5395 14.7163 15.5671 15.5987 16.9534 17.2980 17.3514 17.3626 20.9736 20.9738 k = 0.1667 0.0962 0.2722 ( 837 PWs) bands (ev): -3.3740 -3.3204 5.5370 5.5641 6.1813 6.3321 6.4885 6.5786 10.4403 10.6868 11.1875 11.4800 14.6704 14.8285 15.6050 15.6241 16.9407 17.2258 17.3323 17.3597 20.9734 20.9737 k = 0.1615 0.0932 0.2637 ( 837 PWs) bands (ev): -3.4028 -3.3536 5.5276 5.5583 6.1639 6.3154 6.4674 6.5580 10.4537 10.6962 11.1599 11.4551 14.7957 14.9210 15.6035 15.6869 16.9175 17.1442 17.3240 17.3865 20.9734 20.9736 k = 0.1562 0.0902 0.2552 ( 837 PWs) bands (ev): -3.4318 -3.3866 5.5211 5.5550 6.1463 6.2973 6.4468 6.5369 10.4686 10.7067 11.1347 11.4308 14.9107 14.9891 15.5973 15.7587 16.8915 17.0733 17.3306 17.4128 20.9734 20.9736 k = 0.1510 0.0872 0.2467 ( 841 PWs) bands (ev): -3.4607 -3.4195 5.5172 5.5541 6.1287 6.2780 6.4266 6.5152 10.4848 10.7182 11.1119 11.4073 15.0074 15.0298 15.5936 15.8412 16.8691 17.0150 17.3457 17.4372 20.9733 20.9735 k = 0.1458 0.0842 0.2381 ( 841 PWs) bands (ev): -3.4896 -3.4522 5.5161 5.5555 6.1111 6.2578 6.4066 6.4930 10.5023 10.7308 11.0913 11.3848 15.0431 15.0736 15.6051 15.9339 16.8540 16.9699 17.3654 17.4598 20.9733 20.9735 k = 0.1406 0.0812 0.2296 ( 841 PWs) bands (ev): -3.5184 -3.4845 5.5175 5.5591 6.0935 6.2370 6.3868 6.4705 10.5211 10.7443 11.0731 11.3633 15.0317 15.0971 15.6450 16.0344 16.8470 16.9379 17.3871 17.4803 20.9733 20.9735 k = 0.1354 0.0782 0.2211 ( 837 PWs) bands (ev): -3.5470 -3.5165 5.5213 5.5649 6.0761 6.2158 6.3670 6.4476 10.5411 10.7589 11.0571 11.3430 14.9992 15.0777 15.7148 16.1396 16.8479 16.9181 17.4096 17.4989 20.9735 20.9736 k = 0.1302 0.0752 0.2126 ( 837 PWs) bands (ev): -3.5754 -3.5480 5.5273 5.5724 6.0589 6.1943 6.3474 6.4245 10.5621 10.7741 11.0432 11.3238 14.9499 15.0270 15.8048 16.2463 16.8555 16.9091 17.4318 17.5153 20.9735 20.9736 k = 0.1250 0.0722 0.2041 ( 837 PWs) bands (ev): -3.6034 -3.5790 5.5354 5.5817 6.0420 6.1727 6.3279 6.4013 10.5839 10.7901 11.0314 11.3058 14.8874 14.9567 15.9049 16.3525 16.8685 16.9095 17.4534 17.5297 20.9735 20.9736 k = 0.1198 0.0692 0.1956 ( 837 PWs) bands (ev): -3.6310 -3.6094 5.5454 5.5925 6.0254 6.1512 6.3085 6.3782 10.6066 10.8066 11.0215 11.2889 14.8148 14.8744 16.0087 16.4562 16.8858 16.9177 17.4741 17.5422 20.9736 20.9737 k = 0.1146 0.0662 0.1871 ( 839 PWs) bands (ev): -3.6581 -3.6390 5.5571 5.6047 6.0091 6.1297 6.2895 6.3552 10.6300 10.8236 11.0133 11.2731 14.7351 14.7850 16.1127 16.5560 16.9061 16.9324 17.4937 17.5528 20.9735 20.9736 k = 0.1094 0.0631 0.1786 ( 835 PWs) bands (ev): -3.6846 -3.6679 5.5705 5.6182 5.9933 6.1085 6.2709 6.3325 10.6540 10.8411 11.0070 11.2584 14.6503 14.6915 16.2151 16.6510 16.9286 16.9524 17.5123 17.5618 20.9737 20.9738 k = 0.1042 0.0601 0.1701 ( 835 PWs) bands (ev): -3.7104 -3.6960 5.5851 5.6326 5.9779 6.0876 6.2527 6.3103 10.6784 10.8587 11.0021 11.2447 14.5622 14.5960 16.3145 16.7399 16.9524 16.9771 17.5296 17.5691 20.9737 20.9738 k = 0.0990 0.0571 0.1616 ( 839 PWs) bands (ev): -3.7356 -3.7231 5.6008 5.6477 5.9629 6.0670 6.2351 6.2885 10.7031 10.8764 10.9987 11.2319 14.4725 14.4999 16.4104 16.8215 16.9770 17.0061 17.5458 17.5750 20.9736 20.9737 k = 0.0938 0.0541 0.1531 ( 839 PWs) bands (ev): -3.7600 -3.7493 5.6174 5.6634 5.9485 6.0469 6.2183 6.2675 10.7281 10.8941 10.9967 11.2200 14.3823 14.4045 16.5021 16.8945 17.0019 17.0397 17.5609 17.5797 20.9737 20.9737 k = 0.0885 0.0511 0.1446 ( 839 PWs) bands (ev): -3.7835 -3.7744 5.6348 5.6793 5.9348 6.0273 6.2024 6.2473 10.7530 10.9117 10.9959 11.2088 14.2927 14.3105 16.5895 16.9572 17.0266 17.0786 17.5750 17.5836 20.9737 20.9738 k = 0.0833 0.0481 0.1361 ( 839 PWs) bands (ev): -3.8060 -3.7985 5.6525 5.6954 5.9216 6.0083 6.1874 6.2281 10.7780 10.9289 10.9962 11.1984 14.2046 14.2187 16.6723 17.0089 17.0509 17.1226 17.5869 17.5881 20.9738 20.9738 k = 0.0781 0.0451 0.1276 ( 847 PWs) bands (ev): -3.8276 -3.8214 5.6704 5.7113 5.9091 5.9899 6.1736 6.2099 10.8025 10.9456 10.9974 11.1885 14.1186 14.1298 16.7501 17.0511 17.0745 17.1690 17.5899 17.6001 20.9735 20.9735 k = 0.0729 0.0421 0.1191 ( 847 PWs) bands (ev): -3.8481 -3.8430 5.6882 5.7267 5.8973 5.9722 6.1609 6.1931 10.8268 10.9619 10.9996 11.1792 14.0355 14.0443 16.8232 17.0873 17.0973 17.2143 17.5934 17.6115 20.9735 20.9736 k = 0.0677 0.0391 0.1106 ( 855 PWs) bands (ev): -3.8675 -3.8634 5.7056 5.7415 5.8861 5.9552 6.1496 6.1774 10.8505 10.9773 11.0025 11.1703 13.9559 13.9626 16.8912 17.1192 17.1194 17.2553 17.5976 17.6220 20.9733 20.9733 k = 0.0625 0.0361 0.1021 ( 863 PWs) bands (ev): -3.8857 -3.8825 5.7224 5.7554 5.8757 5.9390 6.1396 6.1633 10.8735 10.9919 11.0061 11.1617 13.8801 13.8853 16.9541 17.1400 17.1486 17.2905 17.6033 17.6318 20.9730 20.9730 k = 0.0573 0.0331 0.0936 ( 859 PWs) bands (ev): -3.9027 -3.9002 5.7386 5.7684 5.8663 5.9238 6.1310 6.1508 10.8959 11.0056 11.0103 11.1536 13.8088 13.8127 17.0124 17.1599 17.1758 17.3191 17.6110 17.6411 20.9732 20.9732 k = 0.0521 0.0301 0.0851 ( 863 PWs) bands (ev): -3.9183 -3.9165 5.7535 5.7801 5.8576 5.9094 6.1239 6.1399 10.9173 11.0150 11.0182 11.1457 13.7423 13.7451 17.0652 17.1787 17.2008 17.3403 17.6205 17.6498 20.9731 20.9731 k = 0.0469 0.0271 0.0765 ( 861 PWs) bands (ev): -3.9327 -3.9313 5.7673 5.7905 5.8498 5.8960 6.1181 6.1306 10.9377 11.0202 11.0296 11.1380 13.6810 13.6830 17.1132 17.1966 17.2239 17.3548 17.6318 17.6580 20.9732 20.9732 k = 0.0417 0.0241 0.0680 ( 865 PWs) bands (ev): -3.9457 -3.9447 5.7795 5.7993 5.8430 5.8837 6.1136 6.1229 10.9569 11.0257 11.0396 11.1304 13.6251 13.6265 17.1558 17.2135 17.2448 17.3633 17.6440 17.6658 20.9730 20.9730 k = 0.0365 0.0210 0.0595 ( 865 PWs) bands (ev): -3.9572 -3.9566 5.7902 5.8068 5.8371 5.8724 6.1103 6.1169 10.9750 11.0314 11.0483 11.1229 13.5752 13.5761 17.1933 17.2297 17.2637 17.3668 17.6565 17.6731 20.9731 20.9731 k = 0.0312 0.0180 0.0510 ( 869 PWs) bands (ev): -3.9673 -3.9669 5.7993 5.8129 5.8322 5.8622 6.1079 6.1123 10.9917 11.0372 11.0554 11.1153 13.5312 13.5318 17.2256 17.2450 17.2801 17.3665 17.6683 17.6798 20.9729 20.9729 k = 0.0260 0.0150 0.0425 ( 869 PWs) bands (ev): -3.9759 -3.9757 5.8069 5.8177 5.8284 5.8531 6.1063 6.1090 11.0071 11.0430 11.0611 11.1077 13.4937 13.4940 17.2524 17.2601 17.2942 17.3632 17.6789 17.6861 20.9729 20.9729 k = 0.0208 0.0120 0.0340 ( 869 PWs) bands (ev): -3.9830 -3.9828 5.8130 5.8214 5.8257 5.8453 6.1053 6.1067 11.0212 11.0487 11.0651 11.1000 13.4626 13.4628 17.2714 17.2775 17.3057 17.3576 17.6877 17.6916 20.9729 20.9729 k = 0.0156 0.0090 0.0255 ( 869 PWs) bands (ev): -3.9885 -3.9885 5.8177 5.8239 5.8241 5.8386 6.1047 6.1053 11.0340 11.0541 11.0676 11.0921 13.4383 13.4384 17.2853 17.2945 17.3143 17.3503 17.6946 17.6963 20.9729 20.9729 k = 0.0104 0.0060 0.0170 ( 869 PWs) bands (ev): -3.9925 -3.9925 5.8211 5.8238 5.8254 5.8331 6.1044 6.1046 11.0457 11.0589 11.0686 11.0838 13.4209 13.4209 17.2980 17.3076 17.3200 17.3416 17.6995 17.7000 20.9729 20.9729 k = 0.0052 0.0030 0.0085 ( 869 PWs) bands (ev): -3.9949 -3.9949 5.8234 5.8246 5.8259 5.8288 6.1042 6.1042 11.0563 11.0630 11.0680 11.0752 13.4103 13.4103 17.3100 17.3165 17.3224 17.3319 17.7023 17.7024 20.9729 20.9729 k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): -3.9957 -3.9957 5.8256 5.8256 5.8256 5.8256 6.1042 6.1042 11.0661 11.0661 11.0661 11.0661 13.4068 13.4068 17.3213 17.3213 17.3213 17.3213 17.7032 17.7032 20.9729 20.9729 k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): -3.9957 -3.9957 5.8256 5.8256 5.8256 5.8256 6.1042 6.1042 11.0661 11.0661 11.0661 11.0661 13.4068 13.4068 17.3213 17.3213 17.3213 17.3213 17.7032 17.7032 20.9729 20.9729 k = 0.0085 0.0049 0.0035 ( 869 PWs) bands (ev): -3.9949 -3.9949 5.8234 5.8252 5.8252 5.8289 6.1042 6.1042 11.0561 11.0655 11.0655 11.0755 13.4103 13.4103 17.3098 17.3193 17.3193 17.3324 17.7023 17.7023 20.9729 20.9729 k = 0.0169 0.0098 0.0069 ( 869 PWs) bands (ev): -3.9925 -3.9925 5.8224 5.8239 5.8239 5.8333 6.1045 6.1045 11.0454 11.0637 11.0637 11.0843 13.4208 13.4208 17.2978 17.3133 17.3133 17.3429 17.6998 17.6998 20.9729 20.9729 k = 0.0254 0.0147 0.0104 ( 869 PWs) bands (ev): -3.9885 -3.9885 5.8216 5.8216 5.8224 5.8387 6.1050 6.1050 11.0342 11.0606 11.0606 11.0924 13.4381 13.4381 17.2853 17.3033 17.3033 17.3528 17.6956 17.6956 20.9729 20.9729 k = 0.0339 0.0196 0.0138 ( 869 PWs) bands (ev): -3.9830 -3.9830 5.8184 5.8184 5.8235 5.8453 6.1059 6.1059 11.0225 11.0565 11.0565 11.0999 13.4623 13.4623 17.2723 17.2890 17.2890 17.3621 17.6899 17.6899 20.9729 20.9729 k = 0.0424 0.0245 0.0173 ( 869 PWs) bands (ev): -3.9759 -3.9759 5.8140 5.8140 5.8257 5.8529 6.1074 6.1074 11.0103 11.0512 11.0512 11.1068 13.4931 13.4931 17.2589 17.2705 17.2705 17.3706 17.6828 17.6828 20.9729 20.9729 k = 0.0508 0.0294 0.0208 ( 869 PWs) bands (ev): -3.9673 -3.9673 5.8085 5.8085 5.8289 5.8615 6.1095 6.1095 10.9977 11.0448 11.0448 11.1131 13.5304 13.5304 17.2449 17.2475 17.2475 17.3784 17.6746 17.6746 20.9729 20.9729 k = 0.0593 0.0342 0.0242 ( 869 PWs) bands (ev): -3.9572 -3.9572 5.8017 5.8017 5.8332 5.8711 6.1126 6.1126 10.9848 11.0375 11.0375 11.1189 13.5740 13.5740 17.2199 17.2199 17.2304 17.3852 17.6652 17.6652 20.9729 20.9729 k = 0.0678 0.0391 0.0277 ( 863 PWs) bands (ev): -3.9456 -3.9456 5.7938 5.7938 5.8385 5.8817 6.1168 6.1168 10.9718 11.0294 11.0294 11.1242 13.6236 13.6236 17.1880 17.1880 17.2152 17.3910 17.6549 17.6549 20.9731 20.9731 k = 0.0763 0.0440 0.0311 ( 866 PWs) bands (ev): -3.9325 -3.9325 5.7844 5.7844 5.8448 5.8932 6.1222 6.1222 10.9586 11.0203 11.0203 11.1290 13.6789 13.6789 17.1511 17.1511 17.1993 17.3956 17.6435 17.6435 20.9730 20.9730 k = 0.0847 0.0489 0.0346 ( 860 PWs) bands (ev): -3.9181 -3.9181 5.7739 5.7739 5.8521 5.9057 6.1289 6.1289 10.9455 11.0107 11.0107 11.1336 13.7395 13.7395 17.1099 17.1099 17.1827 17.3991 17.6313 17.6313 20.9732 20.9732 k = 0.0932 0.0538 0.0381 ( 854 PWs) bands (ev): -3.9023 -3.9023 5.7622 5.7622 5.8603 5.9190 6.1368 6.1368 10.9324 11.0004 11.0004 11.1378 13.8051 13.8051 17.0646 17.0646 17.1652 17.4010 17.6181 17.6181 20.9734 20.9734 k = 0.1017 0.0587 0.0415 ( 854 PWs) bands (ev): -3.8851 -3.8851 5.7496 5.7496 5.8693 5.9330 6.1461 6.1461 10.9195 10.9897 10.9897 11.1418 13.8752 13.8752 17.0149 17.0149 17.1467 17.4014 17.6037 17.6037 20.9734 20.9734 k = 0.1102 0.0636 0.0450 ( 854 PWs) bands (ev): -3.8667 -3.8667 5.7361 5.7361 5.8791 5.9478 6.1567 6.1567 10.9069 10.9786 10.9786 11.1458 13.9494 13.9494 16.9612 16.9612 17.1271 17.4000 17.5880 17.5880 20.9733 20.9733 k = 0.1186 0.0685 0.0484 ( 854 PWs) bands (ev): -3.8471 -3.8471 5.7221 5.7221 5.8897 5.9632 6.1685 6.1685 10.8949 10.9672 10.9672 11.1498 14.0270 14.0270 16.9042 16.9042 17.1064 17.3969 17.5711 17.5711 20.9733 20.9733 k = 0.1271 0.0734 0.0519 ( 851 PWs) bands (ev): -3.8263 -3.8263 5.7078 5.7078 5.9010 5.9793 6.1815 6.1815 10.8835 10.9559 10.9559 11.1540 14.1074 14.1074 16.8444 16.8444 17.0844 17.3918 17.5527 17.5527 20.9734 20.9734 k = 0.1356 0.0783 0.0554 ( 851 PWs) bands (ev): -3.8045 -3.8045 5.6932 5.6932 5.9130 5.9959 6.1956 6.1956 10.8728 10.9445 10.9445 11.1583 14.1898 14.1898 16.7822 16.7822 17.0610 17.3846 17.5326 17.5326 20.9733 20.9733 k = 0.1441 0.0832 0.0588 ( 845 PWs) bands (ev): -3.7816 -3.7816 5.6789 5.6789 5.9258 6.0130 6.2108 6.2108 10.8630 10.9333 10.9333 11.1630 14.2732 14.2732 16.7186 16.7186 17.0362 17.3752 17.5108 17.5108 20.9735 20.9735 k = 0.1525 0.0881 0.0623 ( 836 PWs) bands (ev): -3.7577 -3.7577 5.6648 5.6648 5.9389 6.0305 6.2269 6.2269 10.8543 10.9226 10.9226 11.1683 14.3565 14.3565 16.6547 16.6547 17.0100 17.3636 17.4872 17.4872 20.9738 20.9738 k = 0.1610 0.0930 0.0657 ( 836 PWs) bands (ev): -3.7330 -3.7330 5.6513 5.6513 5.9526 6.0482 6.2437 6.2437 10.8466 10.9121 10.9121 11.1739 14.4383 14.4383 16.5914 16.5914 16.9820 17.3493 17.4614 17.4614 20.9737 20.9737 k = 0.1695 0.0979 0.0692 ( 836 PWs) bands (ev): -3.7074 -3.7074 5.6386 5.6386 5.9667 6.0663 6.2613 6.2613 10.8402 10.9021 10.9021 11.1803 14.5167 14.5167 16.5306 16.5306 16.9521 17.3325 17.4334 17.4334 20.9737 20.9737 k = 0.1780 0.1027 0.0727 ( 836 PWs) bands (ev): -3.6811 -3.6811 5.6268 5.6268 5.9812 6.0844 6.2795 6.2795 10.8352 10.8929 10.8929 11.1874 14.5897 14.5897 16.4743 16.4743 16.9205 17.3130 17.4031 17.4031 20.9737 20.9737 k = 0.1864 0.1076 0.0761 ( 833 PWs) bands (ev): -3.6542 -3.6542 5.6162 5.6162 5.9961 6.1027 6.2982 6.2982 10.8318 10.8844 10.8844 11.1955 14.6545 14.6545 16.4250 16.4250 16.8871 17.2907 17.3706 17.3706 20.9737 20.9737 k = 0.1949 0.1125 0.0796 ( 833 PWs) bands (ev): -3.6267 -3.6267 5.6069 5.6069 6.0111 6.1210 6.3173 6.3173 10.8300 10.8769 10.8769 11.2045 14.7081 14.7081 16.3856 16.3856 16.8517 17.2657 17.3356 17.3356 20.9736 20.9736 k = 0.2034 0.1174 0.0830 ( 833 PWs) bands (ev): -3.5987 -3.5987 5.5991 5.5991 6.0264 6.1391 6.3368 6.3368 10.8299 10.8703 10.8703 11.2145 14.7470 14.7470 16.3594 16.3594 16.8143 17.2377 17.2982 17.2982 20.9736 20.9736 k = 0.2119 0.1223 0.0865 ( 839 PWs) bands (ev): -3.5703 -3.5703 5.5929 5.5929 6.0418 6.1572 6.3564 6.3564 10.8317 10.8648 10.8648 11.2256 14.7683 14.7683 16.3493 16.3493 16.7749 17.2068 17.2583 17.2583 20.9733 20.9733 k = 0.2203 0.1272 0.0900 ( 839 PWs) bands (ev): -3.5416 -3.5416 5.5886 5.5886 6.0573 6.1749 6.3762 6.3762 10.8355 10.8606 10.8606 11.2380 14.7696 14.7696 16.3574 16.3574 16.7336 17.1731 17.2160 17.2160 20.9733 20.9733 k = 0.2288 0.1321 0.0934 ( 839 PWs) bands (ev): -3.5127 -3.5127 5.5862 5.5862 6.0727 6.1924 6.3961 6.3961 10.8415 10.8576 10.8576 11.2517 14.7504 14.7504 16.3842 16.3842 16.6904 17.1365 17.1714 17.1714 20.9732 20.9732 k = 0.2373 0.1370 0.0969 ( 833 PWs) bands (ev): -3.4837 -3.4837 5.5860 5.5860 6.0882 6.2095 6.4159 6.4159 10.8496 10.8561 10.8561 11.2669 14.7114 14.7114 16.4288 16.4288 16.6453 17.0971 17.1246 17.1246 20.9734 20.9734 k = 0.2458 0.1419 0.1003 ( 833 PWs) bands (ev): -3.4546 -3.4546 5.5878 5.5878 6.1036 6.2261 6.4356 6.4356 10.8559 10.8559 10.8599 11.2833 14.6545 14.6545 16.4889 16.4889 16.5983 17.0548 17.0756 17.0756 20.9733 20.9733 k = 0.2542 0.1468 0.1038 ( 833 PWs) bands (ev): -3.4255 -3.4255 5.5917 5.5917 6.1187 6.2422 6.4550 6.4550 10.8570 10.8570 10.8724 11.3010 14.5825 14.5825 16.5496 16.5615 16.5615 17.0098 17.0248 17.0248 20.9732 20.9732 k = 0.2627 0.1517 0.1073 ( 833 PWs) bands (ev): -3.3966 -3.3966 5.5980 5.5980 6.1337 6.2577 6.4742 6.4742 10.8596 10.8596 10.8873 11.3202 14.4982 14.4982 16.4990 16.6432 16.6432 16.9620 16.9727 16.9727 20.9731 20.9731 k = 0.2712 0.1566 0.1107 ( 833 PWs) bands (ev): -3.3679 -3.3679 5.6065 5.6065 6.1485 6.2726 6.4930 6.4930 10.8637 10.8637 10.9046 11.3409 14.4041 14.4041 16.4469 16.7294 16.7294 16.9116 16.9215 16.9215 20.9731 20.9731 k = 0.2797 0.1615 0.1142 ( 833 PWs) bands (ev): -3.3395 -3.3395 5.6173 5.6173 6.1629 6.2867 6.5114 6.5114 10.8692 10.8692 10.9242 11.3629 14.3023 14.3023 16.3933 16.7999 16.7999 16.8587 16.8892 16.8892 20.9730 20.9730 k = 0.2881 0.1664 0.1176 ( 833 PWs) bands (ev): -3.3116 -3.3115 5.6305 5.6305 6.1771 6.3002 6.5293 6.5293 10.8761 10.8761 10.9461 11.3862 14.1947 14.1947 16.3383 16.7815 16.7815 16.8035 16.9474 16.9474 20.9729 20.9729 k = 0.2966 0.1712 0.1211 ( 833 PWs) bands (ev): -3.2840 -3.2840 5.6459 5.6459 6.1909 6.3129 6.5467 6.5467 10.8842 10.8842 10.9704 11.4109 14.0828 14.0828 16.2823 16.7270 16.7270 16.7461 17.0416 17.0416 20.9728 20.9728 k = 0.3051 0.1761 0.1246 ( 833 PWs) bands (ev): -3.2571 -3.2571 5.6635 5.6635 6.2044 6.3248 6.5635 6.5635 10.8936 10.8936 10.9970 11.4366 13.9680 13.9680 16.2253 16.6671 16.6671 16.6867 17.1401 17.1401 20.9728 20.9728 k = 0.3136 0.1810 0.1280 ( 833 PWs) bands (ev): -3.2307 -3.2307 5.6833 5.6833 6.2174 6.3359 6.5797 6.5797 10.9040 10.9040 11.0258 11.4635 13.8513 13.8513 16.1676 16.6052 16.6052 16.6254 17.2384 17.2384 20.9727 20.9727 k = 0.3220 0.1859 0.1315 ( 833 PWs) bands (ev): -3.2051 -3.2051 5.7052 5.7052 6.2300 6.3461 6.5952 6.5952 10.9153 10.9153 11.0567 11.4913 13.7337 13.7337 16.1095 16.5421 16.5421 16.5625 17.3350 17.3350 20.9727 20.9727 k = 0.3305 0.1908 0.1349 ( 839 PWs) bands (ev): -3.1802 -3.1802 5.7290 5.7290 6.2421 6.3555 6.6100 6.6100 10.9274 10.9274 11.0897 11.5199 13.6162 13.6162 16.0510 16.4781 16.4781 16.4981 17.4287 17.4287 20.9725 20.9725 k = 0.3390 0.1957 0.1384 ( 833 PWs) bands (ev): -3.1562 -3.1562 5.7546 5.7546 6.2540 6.3642 6.6242 6.6242 10.9399 10.9399 11.1246 11.5490 13.4997 13.4997 15.9928 16.4141 16.4141 16.4327 17.5187 17.5187 20.9728 20.9728 k = 0.3475 0.2006 0.1418 ( 832 PWs) bands (ev): -3.1330 -3.1330 5.7818 5.7818 6.2653 6.3720 6.6376 6.6376 10.9528 10.9528 11.1612 11.5786 13.3850 13.3850 15.9350 16.3501 16.3501 16.3664 17.6041 17.6041 20.9729 20.9729 k = 0.3559 0.2055 0.1453 ( 832 PWs) bands (ev): -3.1109 -3.1109 5.8104 5.8104 6.2761 6.3789 6.6502 6.6502 10.9656 10.9656 11.1994 11.6082 13.2728 13.2728 15.8779 16.2864 16.2864 16.2994 17.6844 17.6844 20.9730 20.9730 k = 0.3644 0.2104 0.1488 ( 832 PWs) bands (ev): -3.0897 -3.0897 5.8402 5.8402 6.2865 6.3851 6.6622 6.6622 10.9781 10.9781 11.2390 11.6378 13.1639 13.1639 15.8220 16.2235 16.2235 16.2322 17.7592 17.7592 20.9731 20.9731 k = 0.3729 0.2153 0.1522 ( 832 PWs) bands (ev): -3.0696 -3.0696 5.8708 5.8708 6.2964 6.3904 6.6733 6.6733 10.9899 10.9899 11.2798 11.6669 13.0591 13.0591 15.7676 16.1616 16.1616 16.1650 17.8281 17.8281 20.9733 20.9733 k = 0.3814 0.2202 0.1557 ( 832 PWs) bands (ev): -3.0506 -3.0506 5.9021 5.9021 6.3058 6.3950 6.6838 6.6838 11.0008 11.0008 11.3215 11.6953 12.9591 12.9591 15.7152 16.0981 16.1013 16.1013 17.8909 17.8909 20.9735 20.9735 k = 0.3898 0.2251 0.1591 ( 832 PWs) bands (ev): -3.0327 -3.0327 5.9336 5.9336 6.3148 6.3988 6.6935 6.6935 11.0104 11.0104 11.3639 11.7226 12.8647 12.8647 15.6651 16.0319 16.0427 16.0427 17.9477 17.9477 20.9738 20.9738 k = 0.3983 0.2300 0.1626 ( 826 PWs) bands (ev): -3.0161 -3.0161 5.9652 5.9652 6.3234 6.4019 6.7024 6.7024 11.0185 11.0185 11.4068 11.7485 12.7765 12.7765 15.6179 15.9668 15.9864 15.9864 17.9984 17.9984 20.9742 20.9742 k = 0.4068 0.2349 0.1661 ( 829 PWs) bands (ev): -3.0006 -3.0006 5.9961 5.9961 6.3315 6.4044 6.7107 6.7107 11.0247 11.0247 11.4496 11.7726 12.6950 12.6950 15.5738 15.9031 15.9327 15.9327 18.0431 18.0431 20.9743 20.9743 k = 0.4153 0.2397 0.1695 ( 829 PWs) bands (ev): -2.9865 -2.9865 6.0263 6.0263 6.3392 6.4062 6.7183 6.7183 11.0289 11.0289 11.4922 11.7944 12.6208 12.6208 15.5335 15.8412 15.8820 15.8820 18.0822 18.0822 20.9745 20.9745 k = 0.4237 0.2446 0.1730 ( 835 PWs) bands (ev): -2.9735 -2.9735 6.0552 6.0552 6.3464 6.4072 6.7251 6.7251 11.0309 11.0309 11.5341 11.8136 12.5542 12.5542 15.4972 15.7814 15.8345 15.8345 18.1160 18.1160 20.9745 20.9745 k = 0.4322 0.2495 0.1764 ( 835 PWs) bands (ev): -2.9619 -2.9619 6.0825 6.0825 6.3532 6.4078 6.7313 6.7313 11.0311 11.0311 11.5752 11.8300 12.4955 12.4955 15.4656 15.7244 15.7909 15.7909 18.1449 18.1449 20.9746 20.9746 k = 0.4407 0.2544 0.1799 ( 835 PWs) bands (ev): -2.9516 -2.9516 6.1077 6.1077 6.3597 6.4078 6.7367 6.7367 11.0295 11.0295 11.6149 11.8430 12.4447 12.4447 15.4389 15.6705 15.7514 15.7514 18.1692 18.1692 20.9748 20.9748 k = 0.4492 0.2593 0.1834 ( 835 PWs) bands (ev): -2.9427 -2.9427 6.1305 6.1305 6.3657 6.4072 6.7415 6.7415 11.0264 11.0264 11.6528 11.8525 12.4017 12.4017 15.4177 15.6202 15.7164 15.7164 18.1894 18.1894 20.9749 20.9749 k = 0.4576 0.2642 0.1868 ( 826 PWs) bands (ev): -2.9351 -2.9351 6.1506 6.1506 6.3715 6.4062 6.7457 6.7457 11.0227 11.0227 11.6889 11.8582 12.3664 12.3664 15.4021 15.5738 15.6862 15.6862 18.2057 18.2057 20.9753 20.9753 k = 0.4661 0.2691 0.1903 ( 832 PWs) bands (ev): -2.9288 -2.9288 6.1674 6.1674 6.3767 6.4047 6.7491 6.7491 11.0182 11.0182 11.7220 11.8596 12.3381 12.3381 15.3924 15.5318 15.6610 15.6610 18.2186 18.2186 20.9751 20.9751 k = 0.4746 0.2740 0.1937 ( 832 PWs) bands (ev): -2.9240 -2.9240 6.1808 6.1808 6.3816 6.4026 6.7517 6.7517 11.0141 11.0141 11.7524 11.8568 12.3167 12.3167 15.3888 15.4945 15.6411 15.6411 18.2283 18.2283 20.9752 20.9752 k = 0.4831 0.2789 0.1972 ( 832 PWs) bands (ev): -2.9205 -2.9205 6.1906 6.1906 6.3861 6.4002 6.7536 6.7536 11.0108 11.0108 11.7795 11.8497 12.3017 12.3017 15.3913 15.4624 15.6268 15.6268 18.2351 18.2351 20.9752 20.9752 k = 0.4915 0.2838 0.2007 ( 832 PWs) bands (ev): -2.9184 -2.9184 6.1965 6.1965 6.3902 6.3973 6.7548 6.7548 11.0085 11.0085 11.8030 11.8383 12.2929 12.2929 15.4000 15.4358 15.6181 15.6181 18.2391 18.2391 20.9752 20.9752 k = 0.5000 0.2887 0.2041 ( 832 PWs) bands (ev): -2.9177 -2.9177 6.1985 6.1985 6.3940 6.3940 6.7552 6.7552 11.0078 11.0078 11.8227 11.8227 12.2900 12.2900 15.4149 15.4149 15.6152 15.6152 18.2404 18.2404 20.9752 20.9752 k = 0.5000 0.2887 0.2041 ( 832 PWs) bands (ev): -2.9177 -2.9177 6.1985 6.1985 6.3940 6.3940 6.7552 6.7552 11.0078 11.0078 11.8227 11.8227 12.2900 12.2900 15.4149 15.4149 15.6152 15.6152 18.2404 18.2404 20.9752 20.9752 k = 0.5030 0.2801 0.2090 ( 832 PWs) bands (ev): -2.9211 -2.9136 6.1973 6.2007 6.3942 6.3942 6.7529 6.7579 10.9945 11.0194 11.8225 11.8225 12.2738 12.3038 15.4128 15.4131 15.6072 15.6246 18.2402 18.2485 20.9752 20.9753 k = 0.5060 0.2715 0.2138 ( 832 PWs) bands (ev): -2.9236 -2.9087 6.1972 6.2039 6.3946 6.3951 6.7513 6.7611 10.9796 11.0295 11.8217 11.8217 12.2552 12.3154 15.4059 15.4080 15.6013 15.6344 18.2480 18.2643 20.9752 20.9753 k = 0.5089 0.2629 0.2187 ( 832 PWs) bands (ev): -2.9254 -2.9031 6.1982 6.2079 6.3953 6.3966 6.7505 6.7647 10.9630 11.0381 11.8202 11.8203 12.2344 12.3248 15.3939 15.4006 15.5980 15.6437 18.2636 18.2879 20.9752 20.9754 k = 0.5119 0.2543 0.2236 ( 828 PWs) bands (ev): -2.9264 -2.8967 6.2003 6.2126 6.3959 6.3992 6.7507 6.7687 10.9445 11.0451 11.8181 11.8184 12.2115 12.3325 15.3769 15.3914 15.5974 15.6522 18.2870 18.3190 20.9754 20.9756 k = 0.5149 0.2457 0.2284 ( 828 PWs) bands (ev): -2.9267 -2.8897 6.2033 6.2177 6.3963 6.4028 6.7523 6.7732 10.9240 11.0506 11.8148 11.8159 12.1869 12.3385 15.3553 15.3807 15.5989 15.6590 18.3182 18.3575 20.9754 20.9756 k = 0.5179 0.2371 0.2333 ( 827 PWs) bands (ev): -2.9262 -2.8819 6.2070 6.2228 6.3966 6.4077 6.7554 6.7784 10.9014 11.0545 11.8100 11.8126 12.1612 12.3433 15.3297 15.3689 15.6021 15.6639 18.3569 18.4032 20.9755 20.9758 k = 0.5208 0.2285 0.2381 ( 829 PWs) bands (ev): -2.9249 -2.8734 6.2111 6.2277 6.3967 6.4142 6.7604 6.7842 10.8766 11.0566 11.8031 11.8086 12.1355 12.3471 15.3009 15.3560 15.6062 15.6668 18.4030 18.4557 20.9755 20.9758 k = 0.5238 0.2199 0.2430 ( 829 PWs) bands (ev): -2.9229 -2.8644 6.2153 6.2318 6.3969 6.4226 6.7675 6.7911 10.8495 11.0570 11.7930 11.8037 12.1108 12.3504 15.2693 15.3424 15.6109 15.6675 18.4562 18.5150 20.9755 20.9758 k = 0.5268 0.2114 0.2479 ( 829 PWs) bands (ev): -2.9203 -2.8547 6.2190 6.2349 6.3978 6.4332 6.7770 6.7990 10.8199 11.0555 11.7787 11.7981 12.0887 12.3533 15.2353 15.3280 15.6156 15.6659 18.5163 18.5807 20.9756 20.9759 k = 0.5298 0.2028 0.2527 ( 829 PWs) bands (ev): -2.9169 -2.8444 6.2214 6.2363 6.3998 6.4462 6.7889 6.8083 10.7878 11.0520 11.7589 11.7916 12.0706 12.3564 15.1992 15.3129 15.6202 15.6619 18.5830 18.6526 20.9757 20.9760 k = 0.5327 0.1942 0.2576 ( 829 PWs) bands (ev): -2.9128 -2.8336 6.2218 6.2359 6.4039 6.4620 6.8033 6.8191 10.7531 11.0463 11.7329 11.7843 12.0580 12.3598 15.1612 15.2971 15.6242 15.6555 18.6561 18.7303 20.9758 20.9762 k = 0.5357 0.1856 0.2624 ( 831 PWs) bands (ev): -2.9082 -2.8224 6.2193 6.2334 6.4109 6.4804 6.8201 6.8315 10.7156 11.0382 11.7004 11.7761 12.0513 12.3638 15.1215 15.2805 15.6274 15.6468 18.7352 18.8138 20.9758 20.9762 k = 0.5387 0.1770 0.2673 ( 827 PWs) bands (ev): -2.9029 -2.8106 6.2136 6.2287 6.4213 6.5017 6.8394 6.8458 10.6756 11.0276 11.6624 11.7672 12.0506 12.3688 15.0801 15.2633 15.6298 15.6356 18.8202 18.9026 20.9761 20.9765 k = 0.5417 0.1684 0.2722 ( 829 PWs) bands (ev): -2.8971 -2.7985 6.2045 6.2218 6.4355 6.5258 6.8610 6.8618 10.6328 11.0140 11.6196 11.7576 12.0550 12.3747 15.0370 15.2451 15.6220 15.6312 18.9106 18.9965 20.9761 20.9766 k = 0.5446 0.1598 0.2770 ( 829 PWs) bands (ev): -2.8907 -2.7861 6.1921 6.2128 6.4534 6.5525 6.8798 6.8849 10.5872 10.9973 11.5735 11.7473 12.0641 12.3817 14.9923 15.2262 15.6060 15.6313 19.0062 19.0952 20.9763 20.9767 k = 0.5476 0.1512 0.2819 ( 829 PWs) bands (ev): -2.8839 -2.7733 6.1769 6.2018 6.4748 6.5819 6.8997 6.9108 10.5391 10.9770 11.5256 11.7366 12.0771 12.3899 14.9462 15.2064 15.5877 15.6300 19.1067 19.1985 20.9764 20.9769 k = 0.5506 0.1426 0.2867 ( 831 PWs) bands (ev): -2.8766 -2.7603 6.1593 6.1889 6.4994 6.6138 6.9215 6.9387 10.4884 10.9526 11.4770 11.7255 12.0935 12.3992 14.8984 15.1857 15.5671 15.6273 19.2119 19.3061 20.9765 20.9771 k = 0.5536 0.1340 0.2916 ( 829 PWs) bands (ev): -2.8689 -2.7471 6.1398 6.1743 6.5270 6.6481 6.9452 6.9684 10.4354 10.9237 11.4292 11.7142 12.1130 12.4097 14.8492 15.1641 15.5442 15.6230 19.3214 19.4177 20.9768 20.9774 k = 0.5565 0.1254 0.2965 ( 827 PWs) bands (ev): -2.8608 -2.7337 6.1186 6.1582 6.5574 6.6847 6.9709 6.9997 10.3801 10.8899 11.3832 11.7029 12.1350 12.4211 14.7984 15.1415 15.5191 15.6171 19.4350 19.5330 20.9772 20.9778 k = 0.5595 0.1168 0.3013 ( 827 PWs) bands (ev): -2.8524 -2.7203 6.0962 6.1406 6.5905 6.7235 6.9983 7.0325 10.3227 10.8506 11.3401 11.6918 12.1593 12.4334 14.7460 15.1178 15.4918 15.6093 19.5523 19.6517 20.9775 20.9782 k = 0.5625 0.1083 0.3062 ( 826 PWs) bands (ev): -2.8438 -2.7069 6.0726 6.1218 6.6260 6.7644 7.0275 7.0667 10.2635 10.8059 11.3005 11.6809 12.1857 12.4463 14.6922 15.0932 15.4624 15.5997 19.6731 19.7735 20.9779 20.9787 k = 0.5655 0.0997 0.3110 ( 827 PWs) bands (ev): -2.8349 -2.6935 6.0482 6.1019 6.6638 6.8071 7.0585 7.1020 10.2027 10.7558 11.2649 11.6705 12.2138 12.4595 14.6369 15.0675 15.4310 15.5881 19.7970 19.8981 20.9783 20.9792 k = 0.5685 0.0911 0.3159 ( 827 PWs) bands (ev): -2.8258 -2.6801 6.0231 6.0810 6.7039 6.8516 7.0912 7.1384 10.1405 10.7010 11.2333 11.6607 12.2435 12.4731 14.5802 15.0409 15.3976 15.5745 19.9239 20.0251 20.9789 20.9799 k = 0.5714 0.0825 0.3208 ( 827 PWs) bands (ev): -2.8166 -2.6670 5.9975 6.0593 6.7461 6.8975 7.1256 7.1757 10.0772 10.6420 11.2057 11.6517 12.2745 12.4865 14.5222 15.0134 15.3624 15.5589 20.0532 20.1542 20.9797 20.9809 k = 0.5744 0.0739 0.3256 ( 831 PWs) bands (ev): -2.8073 -2.6540 5.9715 6.0369 6.7903 6.9446 7.1619 7.2136 10.0130 10.5797 11.1815 11.6435 12.3065 12.4995 14.4630 14.9851 15.3254 15.5413 20.1846 20.2848 20.9805 20.9822 k = 0.5774 0.0653 0.3305 ( 831 PWs) bands (ev): -2.7980 -2.6413 5.9452 6.0139 6.8363 6.9925 7.2001 7.2522 9.9484 10.5150 11.1606 11.6364 12.3394 12.5119 14.4029 14.9563 15.2869 15.5216 20.3176 20.4164 20.9820 20.9842 k = 0.5804 0.0567 0.3353 ( 831 PWs) bands (ev): -2.7887 -2.6289 5.9188 5.9904 6.8840 7.0408 7.2406 7.2912 9.8836 10.4487 11.1428 11.6306 12.3728 12.5231 14.3419 14.9270 15.2469 15.4999 20.4517 20.5480 20.9843 20.9876 k = 0.5833 0.0481 0.3402 ( 835 PWs) bands (ev): -2.7795 -2.6169 5.8923 5.9664 6.9332 7.0888 7.2833 7.3305 9.8191 10.3817 11.1277 11.6260 12.4063 12.5330 14.2805 14.8974 15.2057 15.4761 20.5855 20.6776 20.9879 20.9936 k = 0.5863 0.0395 0.3451 ( 829 PWs) bands (ev): -2.7704 -2.6053 5.8658 5.9422 6.9837 7.1360 7.3288 7.3699 9.7552 10.3146 11.1151 11.6229 12.4398 12.5411 14.2189 14.8680 15.1634 15.4505 20.7167 20.7997 20.9958 21.0083 k = 0.5893 0.0309 0.3499 ( 829 PWs) bands (ev): -2.7614 -2.5942 5.8393 5.9177 7.0352 7.1819 7.3769 7.4091 9.6923 10.2482 11.1050 11.6212 12.4727 12.5470 14.1575 14.8388 15.1201 15.4229 20.8364 20.8944 21.0157 21.0503 k = 0.5923 0.0223 0.3548 ( 829 PWs) bands (ev): -2.7526 -2.5836 5.8130 5.8930 7.0875 7.2259 7.4278 7.4482 9.6309 10.1830 11.0971 11.6212 12.5046 12.5504 14.0969 14.8101 15.0762 15.3934 20.9163 20.9376 21.0757 21.1436 k = 0.5952 0.0137 0.3596 ( 825 PWs) bands (ev): -2.7441 -2.5736 5.7868 5.8682 7.1401 7.2679 7.4813 7.4868 9.5715 10.1198 11.0917 11.6229 12.5351 12.5509 14.0376 14.7822 15.0319 15.3623 20.9458 20.9525 21.1863 21.2648 k = 0.5982 0.0052 0.3645 ( 825 PWs) bands (ev): -2.7358 -2.5642 5.7608 5.8432 7.1927 7.3077 7.5248 7.5368 9.5147 10.0592 11.0885 11.6262 12.5481 12.5633 13.9802 14.7553 14.9875 15.3295 20.9561 20.9588 21.3156 21.3932 k = 0.6012-0.0034 0.3694 ( 825 PWs) bands (ev): -2.7279 -2.5554 5.7350 5.8182 7.2448 7.3452 7.5621 7.5935 9.4612 10.0018 11.0875 11.6314 12.5418 12.5887 13.9258 14.7295 14.9436 15.2952 20.9608 20.9622 21.4495 21.5231 k = 0.6042-0.0120 0.3742 ( 831 PWs) bands (ev): -2.7204 -2.5474 5.7092 5.7930 7.2959 7.3805 7.5983 7.6506 9.4118 9.9482 11.0889 11.6383 12.5316 12.6105 13.8750 14.7046 14.9009 15.2596 20.9633 20.9640 21.5840 21.6519 k = 0.6071-0.0206 0.3791 ( 829 PWs) bands (ev): -2.7133 -2.5401 5.6839 5.7680 7.3455 7.4137 7.6334 7.7071 9.3673 9.8993 11.0926 11.6471 12.5174 12.6278 13.8291 14.6803 14.8604 15.2229 20.9650 20.9655 21.7177 21.7787 k = 0.6101-0.0292 0.3839 ( 826 PWs) bands (ev): -2.7067 -2.5336 5.6589 5.7430 7.3930 7.4448 7.6672 7.7619 9.3290 9.8556 11.0986 11.6576 12.4993 12.6398 13.7892 14.6555 14.8235 15.1853 20.9662 20.9665 21.8494 21.9022 k = 0.6131-0.0378 0.3888 ( 826 PWs) bands (ev): -2.7005 -2.5279 5.6341 5.7179 7.4378 7.4737 7.6992 7.8136 9.2977 9.8178 11.1069 11.6698 12.4770 12.6456 13.7562 14.6289 14.7919 15.1469 20.9670 20.9672 21.9778 22.0205 k = 0.6161-0.0464 0.3937 ( 824 PWs) bands (ev): -2.6949 -2.5230 5.6095 5.6929 7.4792 7.5004 7.7294 7.8610 9.2749 9.7866 11.1175 11.6837 12.4510 12.6447 13.7310 14.5993 14.7676 15.1081 20.9676 20.9678 22.1012 22.1313 k = 0.6190-0.0550 0.3985 ( 824 PWs) bands (ev): -2.6898 -2.5190 5.5852 5.6680 7.5169 7.5249 7.7573 7.9026 9.2617 9.7626 11.1303 11.6990 12.4214 12.6369 13.7141 14.5659 14.7513 15.0691 20.9680 20.9681 22.2156 22.2294 k = 0.6220-0.0636 0.4034 ( 824 PWs) bands (ev): -2.6853 -2.5159 5.5612 5.6430 7.5471 7.5502 7.7826 7.9372 9.2591 9.7464 11.1452 11.7155 12.3888 12.6224 13.7057 14.5294 14.7428 15.0302 20.9683 20.9684 22.3043 22.3095 k = 0.6250-0.0722 0.4082 ( 824 PWs) bands (ev): -2.6815 -2.5138 5.5373 5.6181 7.5669 7.5790 7.8051 7.9641 9.2679 9.7381 11.1621 11.7328 12.3538 12.6020 13.7054 14.4909 14.7412 14.9917 20.9685 20.9686 22.3387 22.3502 k = 0.6250-0.0722 0.4082 ( 824 PWs) bands (ev): -2.6815 -2.5138 5.5373 5.6181 7.5669 7.5790 7.8051 7.9641 9.2679 9.7381 11.1621 11.7328 12.3538 12.6020 13.7054 14.4909 14.7412 14.9917 20.9685 20.9686 22.3387 22.3502 k = 0.6198-0.0692 0.4168 ( 824 PWs) bands (ev): -2.6815 -2.5136 5.5385 5.6196 7.5439 7.5931 7.8061 7.9685 9.2698 9.7392 11.1612 11.7324 12.3517 12.6005 13.7032 14.4948 14.7265 15.0070 20.9685 20.9686 22.3398 22.3525 k = 0.6146-0.0662 0.4253 ( 824 PWs) bands (ev): -2.6813 -2.5131 5.5423 5.6242 7.5105 7.5993 7.8113 7.9804 9.2755 9.7424 11.1586 11.7309 12.3453 12.5959 13.6970 14.5059 14.6902 15.0450 20.9685 20.9686 22.3432 22.3590 k = 0.6094-0.0631 0.4338 ( 827 PWs) bands (ev): -2.6811 -2.5123 5.5485 5.6318 7.4734 7.5908 7.8236 7.9965 9.2850 9.7478 11.1542 11.7284 12.3350 12.5882 13.6875 14.5223 14.6447 15.0943 20.9684 20.9685 22.3494 22.3689 k = 0.6042-0.0601 0.4423 ( 825 PWs) bands (ev): -2.6808 -2.5111 5.5571 5.6424 7.4343 7.5696 7.8427 8.0142 9.2982 9.7555 11.1479 11.7247 12.3212 12.5777 13.6758 14.5369 14.6025 15.1485 20.9686 20.9686 22.3588 22.3818 k = 0.5990-0.0571 0.4508 ( 825 PWs) bands (ev): -2.6804 -2.5097 5.5681 5.6560 7.3938 7.5391 7.8659 8.0315 9.3150 9.7655 11.1395 11.7194 12.3042 12.5644 13.6632 14.5177 14.5971 15.2046 20.9686 20.9686 22.3713 22.3973 k = 0.5938-0.0541 0.4593 ( 828 PWs) bands (ev): -2.6800 -2.5079 5.5814 5.6723 7.3527 7.5027 7.8909 8.0473 9.3351 9.7778 11.1289 11.7124 12.2846 12.5485 13.6508 14.4704 14.6229 15.2607 20.9685 20.9686 22.3869 22.4152 k = 0.5885-0.0511 0.4678 ( 826 PWs) bands (ev): -2.6794 -2.5060 5.5970 5.6915 7.3113 7.4626 7.9161 8.0609 9.3585 9.7926 11.1159 11.7034 12.2632 12.5306 13.6396 14.4192 14.6556 15.3161 20.9686 20.9687 22.4055 22.4352 k = 0.5833-0.0481 0.4763 ( 826 PWs) bands (ev): -2.6788 -2.5038 5.6145 5.7132 7.2700 7.4201 7.9402 8.0720 9.3846 9.8099 11.1002 11.6920 12.2406 12.5112 13.6302 14.3681 14.6905 15.3700 20.9687 20.9687 22.4269 22.4569 k = 0.5781-0.0451 0.4848 ( 829 PWs) bands (ev): -2.6781 -2.5014 5.6340 5.7374 7.2291 7.3762 7.9627 8.0805 9.4131 9.8297 11.0819 11.6780 12.2175 12.4907 13.6230 14.3181 14.7259 15.4218 20.9686 20.9687 22.4507 22.4803 k = 0.5729-0.0421 0.4933 ( 829 PWs) bands (ev): -2.6773 -2.4988 5.6552 5.7638 7.1890 7.3315 7.9831 8.0865 9.4436 9.8519 11.0607 11.6610 12.1945 12.4700 13.6185 14.2697 14.7608 15.4712 20.9687 20.9687 22.4769 22.5053 k = 0.5677-0.0391 0.5018 ( 827 PWs) bands (ev): -2.6765 -2.4962 5.6779 5.7924 7.1497 7.2866 8.0012 8.0903 9.4755 9.8766 11.0367 11.6412 12.1722 12.4497 13.6166 14.2232 14.7947 15.5178 20.9688 20.9689 22.5053 22.5318 k = 0.5625-0.0361 0.5103 ( 829 PWs) bands (ev): -2.6756 -2.4935 5.7017 5.8226 7.1117 7.2419 8.0165 8.0923 9.5082 9.9035 11.0099 11.6185 12.1509 12.4302 13.6175 14.1786 14.8269 15.5612 20.9688 20.9689 22.5356 22.5598 k = 0.5573-0.0331 0.5188 ( 828 PWs) bands (ev): -2.6747 -2.4907 5.7266 5.8543 7.0752 7.1979 8.0289 8.0929 9.5412 9.9324 10.9805 11.5935 12.1310 12.4123 13.6209 14.1360 14.8570 15.6014 20.9689 20.9689 22.5678 22.5893 k = 0.5521-0.0301 0.5273 ( 830 PWs) bands (ev): -2.6737 -2.4879 5.7521 5.8872 7.0403 7.1547 8.0379 8.0929 9.5738 9.9629 10.9488 11.5665 12.1125 12.3961 13.6268 14.0954 14.8848 15.6380 20.9689 20.9689 22.6015 22.6203 k = 0.5469-0.0271 0.5358 ( 830 PWs) bands (ev): -2.6728 -2.4852 5.7777 5.9207 7.0076 7.1129 8.0435 8.0931 9.6053 9.9946 10.9154 11.5385 12.0956 12.3820 13.6350 14.0568 14.9100 15.6710 20.9689 20.9690 22.6368 22.6529 k = 0.5417-0.0241 0.5443 ( 828 PWs) bands (ev): -2.6719 -2.4826 5.8030 5.9542 6.9773 7.0729 8.0455 8.0940 9.6352 10.0271 10.8807 11.5104 12.0801 12.3701 13.6454 14.0202 14.9324 15.7003 20.9691 20.9691 22.6734 22.6873 k = 0.5365-0.0210 0.5528 ( 826 PWs) bands (ev): -2.6710 -2.4802 5.8275 5.9873 6.9497 7.0351 8.0446 8.0956 9.6627 10.0595 10.8457 11.4831 12.0661 12.3602 13.6577 13.9857 14.9520 15.7258 20.9692 20.9692 22.7112 22.7235 k = 0.5312-0.0180 0.5613 ( 824 PWs) bands (ev): -2.6701 -2.4779 5.8506 6.0189 6.9253 6.9999 8.0416 8.0974 9.6873 10.0912 10.8112 11.4576 12.0535 12.3524 13.6717 13.9531 14.9687 15.7475 20.9693 20.9694 22.7497 22.7617 k = 0.5260-0.0150 0.5698 ( 828 PWs) bands (ev): -2.6693 -2.4759 5.8715 6.0483 6.9046 6.9679 8.0376 8.0991 9.7084 10.1209 10.7783 11.4347 12.0423 12.3463 13.6871 13.9225 14.9823 15.7653 20.9692 20.9693 22.7890 22.8016 k = 0.5208-0.0120 0.5784 ( 828 PWs) bands (ev): -2.6686 -2.4741 5.8898 6.0745 6.8879 6.9399 8.0333 8.1005 9.7257 10.1475 10.7487 11.4154 12.0327 12.3418 13.7037 13.8940 14.9932 15.7795 20.9693 20.9693 22.8291 22.8432 k = 0.5156-0.0090 0.5869 ( 836 PWs) bands (ev): -2.6680 -2.4727 5.9047 6.0963 6.8756 6.9163 8.0292 8.1014 9.7389 10.1698 10.7235 11.4001 12.0247 12.3384 13.7210 13.8676 15.0013 15.7902 20.9690 20.9690 22.8698 22.8855 k = 0.5104-0.0060 0.5954 ( 842 PWs) bands (ev): -2.6676 -2.4716 5.9158 6.1127 6.8678 6.8980 8.0261 8.1021 9.7479 10.1864 10.7045 11.3891 12.0186 12.3362 13.7384 13.8441 15.0069 15.7975 20.9688 20.9689 22.9106 22.9270 k = 0.5052-0.0030 0.6039 ( 848 PWs) bands (ev): -2.6673 -2.4709 5.9227 6.1230 6.8643 6.8858 8.0239 8.1024 9.7529 10.1964 10.6929 11.3828 12.0147 12.3350 13.7536 13.8253 15.0100 15.8016 20.9686 20.9687 22.9490 22.9633 k = 0.5000-0.0000 0.6124 ( 848 PWs) bands (ev): -2.6672 -2.4707 5.9250 6.1264 6.8637 6.8814 8.0232 8.1026 9.7545 10.1997 10.6890 11.3808 12.0134 12.3346 13.7607 13.8171 15.0110 15.8029 20.9686 20.9687 22.9708 22.9805 k = 0.5000-0.0000 0.6124 ( 848 PWs) bands (ev): -2.6672 -2.4707 5.9250 6.1264 6.8637 6.8814 8.0232 8.1026 9.7545 10.1997 10.6890 11.3808 12.0134 12.3346 13.7607 13.8171 15.0110 15.8029 20.9686 20.9687 22.9708 22.9805 k = 0.5000 0.0060 0.6039 ( 848 PWs) bands (ev): -2.6675 -2.4711 5.9255 6.1269 6.8593 6.8820 8.0244 8.1021 9.7513 10.1939 10.6952 11.3830 12.0160 12.3355 13.7484 13.8324 15.0114 15.8029 20.9686 20.9687 22.9296 22.9453 k = 0.5000 0.0120 0.5954 ( 840 PWs) bands (ev): -2.6685 -2.4722 5.9271 6.1286 6.8486 6.8819 8.0279 8.1006 9.7419 10.1779 10.7126 11.3898 12.0239 12.3381 13.7270 13.8632 15.0129 15.8030 20.9689 20.9689 22.8609 22.8741 k = 0.5000 0.0180 0.5869 ( 832 PWs) bands (ev): -2.6701 -2.4741 5.9296 6.1312 6.8338 6.8790 8.0332 8.0980 9.7269 10.1550 10.7381 11.4005 12.0367 12.3423 13.7061 13.8997 15.0153 15.8030 20.9691 20.9691 22.7850 22.7913 k = 0.5000 0.0241 0.5784 ( 832 PWs) bands (ev): -2.6723 -2.4767 5.9330 6.1346 6.8157 6.8728 8.0392 8.0940 9.7070 10.1290 10.7684 11.4145 12.0539 12.3479 13.6882 13.9398 15.0186 15.8029 20.9690 20.9690 22.7013 22.7037 k = 0.5000 0.0301 0.5698 ( 828 PWs) bands (ev): -2.6751 -2.4801 5.9373 6.1391 6.7951 6.8635 8.0446 8.0887 9.6836 10.1034 10.8011 11.4313 12.0748 12.3548 13.6741 13.9830 15.0228 15.8028 20.9689 20.9690 22.6053 22.6173 k = 0.5000 0.0361 0.5613 ( 830 PWs) bands (ev): -2.6786 -2.4842 5.9425 6.1444 6.7723 6.8512 8.0462 8.0832 9.6582 10.0808 10.8340 11.4499 12.0986 12.3627 13.6644 14.0290 15.0278 15.8025 20.9687 20.9687 22.5035 22.5256 k = 0.5000 0.0421 0.5528 ( 828 PWs) bands (ev): -2.6826 -2.4890 5.9486 6.1507 6.7479 6.8365 8.0406 8.0794 9.6325 10.0633 10.8659 11.4698 12.1243 12.3713 13.6599 14.0778 15.0335 15.8022 20.9685 20.9685 22.3960 22.4286 k = 0.5000 0.0481 0.5443 ( 828 PWs) bands (ev): -2.6873 -2.4946 5.9556 6.1578 6.7224 6.8196 8.0263 8.0768 9.6085 10.0521 10.8961 11.4903 12.1509 12.3802 13.6610 14.1291 15.0401 15.8018 20.9681 20.9682 22.2827 22.3260 k = 0.5000 0.0541 0.5358 ( 832 PWs) bands (ev): -2.6925 -2.5009 5.9634 6.1658 6.6961 6.8009 8.0050 8.0722 9.5880 10.0480 10.9241 11.5109 12.1772 12.3890 13.6682 14.1828 15.0473 15.8012 20.9676 20.9677 22.1640 22.2178 k = 0.5000 0.0601 0.5273 ( 832 PWs) bands (ev): -2.6982 -2.5078 5.9720 6.1745 6.6694 6.7809 7.9777 8.0632 9.5729 10.0516 10.9500 11.5311 12.2023 12.3973 13.6821 14.2389 15.0553 15.8005 20.9670 20.9672 22.0403 22.1042 k = 0.5000 0.0662 0.5188 ( 834 PWs) bands (ev): -2.7044 -2.5154 5.9815 6.1841 6.6425 6.7598 7.9450 8.0482 9.5645 10.0629 10.9735 11.5506 12.2252 12.4046 13.7027 14.2971 15.0638 15.7996 20.9662 20.9665 21.9122 21.9856 k = 0.5000 0.0722 0.5103 ( 834 PWs) bands (ev): -2.7111 -2.5237 5.9917 6.1943 6.6158 6.7382 7.9075 8.0265 9.5639 10.0817 10.9951 11.5693 12.2451 12.4108 13.7303 14.3572 15.0729 15.7985 20.9652 20.9657 21.7804 21.8625 k = 0.5000 0.0782 0.5018 ( 828 PWs) bands (ev): -2.7182 -2.5325 6.0027 6.2052 6.5896 6.7162 7.8655 7.9978 9.5716 10.1077 11.0149 11.5870 12.2615 12.4157 13.7648 14.4189 15.0826 15.7973 20.9639 20.9647 21.6459 21.7355 k = 0.5000 0.0842 0.4933 ( 830 PWs) bands (ev): -2.7257 -2.5420 6.0141 6.2166 6.5639 6.6940 7.8196 7.9621 9.5876 10.1402 11.0332 11.6036 12.2739 12.4191 13.8057 14.4818 15.0927 15.7958 20.9615 20.9629 21.5094 21.6053 k = 0.5000 0.0902 0.4848 ( 830 PWs) bands (ev): -2.7336 -2.5520 6.0263 6.2286 6.5389 6.6720 7.7704 7.9202 9.6117 10.1788 11.0502 11.6192 12.2818 12.4213 13.8524 14.5455 15.1033 15.7940 20.9577 20.9602 21.3726 21.4730 k = 0.5000 0.0962 0.4763 ( 830 PWs) bands (ev): -2.7418 -2.5626 6.0389 6.2409 6.5149 6.6504 7.7184 7.8727 9.6431 10.2227 11.0662 11.6337 12.2853 12.4226 13.9044 14.6098 15.1143 15.7920 20.9500 20.9556 21.2383 21.3404 k = 0.5000 0.1022 0.4678 ( 830 PWs) bands (ev): -2.7504 -2.5737 6.0520 6.2536 6.4918 6.6292 7.6644 7.8206 9.6810 10.2713 11.0816 11.6473 12.2843 12.4231 13.9609 14.6740 15.1257 15.7896 20.9303 20.9462 21.1154 21.2109 k = 0.5000 0.1083 0.4593 ( 826 PWs) bands (ev): -2.7591 -2.5852 6.0656 6.2667 6.4698 6.6087 7.6089 7.7648 9.7246 10.3237 11.0967 11.6599 12.2791 12.4231 14.0210 14.7379 15.1377 15.7870 20.8706 20.9211 21.0323 21.0960 k = 0.5000 0.1143 0.4508 ( 826 PWs) bands (ev): -2.7681 -2.5972 6.0794 6.2798 6.4489 6.5890 7.5524 7.7062 9.7729 10.3792 11.1117 11.6717 12.2703 12.4224 14.0839 14.8007 15.1502 15.7840 20.7588 20.8509 21.0015 21.0255 k = 0.5000 0.1203 0.4423 ( 824 PWs) bands (ev): -2.7773 -2.6095 6.0935 6.2930 6.4292 6.5701 7.4956 7.6456 9.8251 10.4370 11.1271 11.6827 12.2583 12.4211 14.1488 14.8620 15.1635 15.7807 20.6277 20.7355 20.9908 21.0003 k = 0.5000 0.1263 0.4338 ( 828 PWs) bands (ev): -2.7866 -2.6222 6.1076 6.3062 6.4107 6.5522 7.4387 7.5838 9.8804 10.4962 11.1432 11.6930 12.2438 12.4191 14.2151 14.9210 15.1778 15.7769 20.4919 20.6048 20.9857 20.9906 k = 0.5000 0.1323 0.4253 ( 828 PWs) bands (ev): -2.7959 -2.6352 6.1218 6.3193 6.3934 6.5353 7.3825 7.5215 9.9381 10.5562 11.1604 11.7026 12.2274 12.4165 14.2822 14.9770 15.1936 15.7728 20.3554 20.4701 20.9829 20.9860 k = 0.5000 0.1383 0.4168 ( 826 PWs) bands (ev): -2.8053 -2.6484 6.1360 6.3320 6.3773 6.5194 7.3273 7.4593 9.9975 10.6158 11.1794 11.7118 12.2096 12.4133 14.3494 15.0289 15.2117 15.7684 20.2199 20.3348 20.9813 20.9834 k = 0.5000 0.1443 0.4082 ( 824 PWs) bands (ev): -2.8146 -2.6619 6.1499 6.3443 6.3625 6.5047 7.2735 7.3978 10.0580 10.6740 11.2007 11.7204 12.1910 12.4095 14.4163 15.0751 15.2332 15.7637 20.0860 20.2003 20.9801 20.9817 k = 0.5000 0.1504 0.3997 ( 828 PWs) bands (ev): -2.8239 -2.6755 6.1634 6.3480 6.3569 6.4911 7.2214 7.3372 10.1190 10.7298 11.2248 11.7285 12.1720 12.4052 14.4825 15.1143 15.2591 15.7585 19.9542 20.0674 20.9791 20.9804 k = 0.5000 0.1564 0.3912 ( 828 PWs) bands (ev): -2.8331 -2.6893 6.1764 6.3356 6.3677 6.4786 7.1714 7.2782 10.1801 10.7821 11.2527 11.7362 12.1529 12.4005 14.5476 15.1459 15.2900 15.7531 19.8251 19.9366 20.9785 20.9795 k = 0.5000 0.1624 0.3827 ( 828 PWs) bands (ev): -2.8421 -2.7030 6.1887 6.3239 6.3781 6.4673 7.1238 7.2211 10.2407 10.8299 11.2847 11.7436 12.1343 12.3956 14.6114 15.1709 15.3245 15.7473 19.6989 19.8085 20.9780 20.9788 k = 0.5000 0.1684 0.3742 ( 828 PWs) bands (ev): -2.8508 -2.7168 6.2002 6.3132 6.3876 6.4573 7.0789 7.1662 10.3005 10.8724 11.3212 11.7506 12.1163 12.3906 14.6736 15.1911 15.3609 15.7412 19.5760 19.6833 20.9775 20.9783 k = 0.5000 0.1744 0.3657 ( 828 PWs) bands (ev): -2.8593 -2.7306 6.2105 6.3034 6.3960 6.4484 7.0370 7.1138 10.3590 10.9093 11.3620 11.7573 12.0994 12.3856 14.7341 15.2082 15.3971 15.7349 19.4567 19.5614 20.9772 20.9779 k = 0.5000 0.1804 0.3572 ( 826 PWs) bands (ev): -2.8675 -2.7442 6.2195 6.2944 6.4032 6.4407 6.9982 7.0643 10.4159 10.9407 11.4065 11.7637 12.0840 12.3807 14.7927 15.2233 15.4320 15.7284 19.3412 19.4431 20.9770 20.9776 k = 0.5000 0.1864 0.3487 ( 826 PWs) bands (ev): -2.8754 -2.7577 6.2269 6.2861 6.4090 6.4342 6.9628 7.0178 10.4708 10.9669 11.4538 11.7697 12.0704 12.3761 14.8493 15.2372 15.4646 15.7216 19.2299 19.3287 20.9768 20.9773 k = 0.5000 0.1925 0.3402 ( 826 PWs) bands (ev): -2.8828 -2.7709 6.2327 6.2785 6.4134 6.4288 6.9309 6.9748 10.5235 10.9886 11.5024 11.7754 12.0590 12.3718 14.9039 15.2504 15.4945 15.7148 19.1230 19.2185 20.9766 20.9771 k = 0.5000 0.1985 0.3317 ( 826 PWs) bands (ev): -2.8898 -2.7839 6.2365 6.2716 6.4162 6.4246 6.9025 6.9355 10.5737 11.0064 11.5511 11.7808 12.0504 12.3679 14.9563 15.2631 15.5212 15.7080 19.0208 19.1128 20.9764 20.9769 k = 0.5000 0.2045 0.3232 ( 826 PWs) bands (ev): -2.8962 -2.7966 6.2384 6.2653 6.4170 6.4219 6.8775 6.9002 10.6213 11.0209 11.5983 11.7859 12.0449 12.3645 15.0066 15.2755 15.5446 15.7014 18.9235 19.0118 20.9762 20.9767 k = 0.5000 0.2105 0.3147 ( 828 PWs) bands (ev): -2.9022 -2.8090 6.2381 6.2596 6.4156 6.4207 6.8555 6.8692 10.6660 11.0326 11.6428 11.7907 12.0434 12.3615 15.0547 15.2877 15.5642 15.6950 18.8315 18.9159 20.9760 20.9765 k = 0.5000 0.2165 0.3062 ( 826 PWs) bands (ev): -2.9076 -2.8209 6.2359 6.2546 6.4134 6.4195 6.8354 6.8438 10.7079 11.0417 11.6830 11.7952 12.0465 12.3589 15.1007 15.2999 15.5800 15.6891 18.7451 18.8252 20.9760 20.9764 k = 0.5000 0.2225 0.2977 ( 828 PWs) bands (ev): -2.9124 -2.8323 6.2322 6.2499 6.4112 6.4177 6.8152 6.8255 10.7469 11.0487 11.7179 11.7993 12.0546 12.3565 15.1444 15.3119 15.5918 15.6840 18.6646 18.7400 20.9758 20.9762 k = 0.5000 0.2285 0.2892 ( 830 PWs) bands (ev): -2.9165 -2.8433 6.2274 6.2452 6.4089 6.4151 6.7969 6.8119 10.7829 11.0535 11.7466 11.8031 12.0681 12.3544 15.1858 15.3239 15.5994 15.6797 18.5901 18.6606 20.9756 20.9760 k = 0.5000 0.2345 0.2807 ( 830 PWs) bands (ev): -2.9200 -2.8537 6.2222 6.2403 6.4068 6.4122 6.7819 6.8011 10.8161 11.0565 11.7692 11.8066 12.0865 12.3522 15.2249 15.3360 15.6033 15.6763 18.5221 18.5873 20.9756 20.9759 k = 0.5000 0.2406 0.2722 ( 828 PWs) bands (ev): -2.9227 -2.8636 6.2170 6.2350 6.4046 6.4090 6.7704 6.7922 10.8466 11.0577 11.7861 11.8098 12.1089 12.3499 15.2614 15.3479 15.6041 15.6732 18.4608 18.5203 20.9756 20.9759 k = 0.5000 0.2466 0.2637 ( 832 PWs) bands (ev): -2.9248 -2.8728 6.2119 6.2294 6.4025 6.4058 6.7619 6.7849 10.8744 11.0571 11.7982 11.8126 12.1336 12.3469 15.2951 15.3596 15.6028 15.6698 18.4066 18.4599 20.9754 20.9757 k = 0.5000 0.2526 0.2552 ( 828 PWs) bands (ev): -2.9261 -2.8814 6.2074 6.2237 6.4005 6.4028 6.7561 6.7787 10.8998 11.0548 11.8070 11.8152 12.1597 12.3434 15.3257 15.3710 15.6006 15.6655 18.3595 18.4063 20.9755 20.9757 k = 0.5000 0.2586 0.2467 ( 828 PWs) bands (ev): -2.9267 -2.8893 6.2035 6.2181 6.3987 6.4001 6.7525 6.7735 10.9228 11.0509 11.8130 11.8173 12.1856 12.3387 15.3526 15.3818 15.5984 15.6598 18.3200 18.3597 20.9754 20.9756 k = 0.5000 0.2646 0.2381 ( 828 PWs) bands (ev): -2.9265 -2.8965 6.2004 6.2129 6.3972 6.3979 6.7508 6.7689 10.9436 11.0454 11.8171 11.8192 12.2105 12.3327 15.3753 15.3918 15.5972 15.6526 18.2882 18.3205 20.9754 20.9756 k = 0.5000 0.2706 0.2296 ( 832 PWs) bands (ev): -2.9255 -2.9029 6.1983 6.2081 6.3958 6.3962 6.7505 6.7648 10.9624 11.0383 11.8198 11.8206 12.2337 12.3251 15.3930 15.4007 15.5979 15.6441 18.2642 18.2888 20.9752 20.9754 k = 0.5000 0.2766 0.2211 ( 832 PWs) bands (ev): -2.9237 -2.9086 6.1973 6.2040 6.3948 6.3949 6.7512 6.7612 10.9793 11.0297 11.8215 11.8218 12.2548 12.3156 15.4056 15.4080 15.6012 15.6346 18.2482 18.2648 20.9752 20.9753 k = 0.5000 0.2827 0.2126 ( 832 PWs) bands (ev): -2.9211 -2.9136 6.1973 6.2007 6.3942 6.3942 6.7529 6.7580 10.9944 11.0195 11.8224 11.8225 12.2736 12.3039 15.4127 15.4130 15.6071 15.6247 18.2403 18.2486 20.9752 20.9753 k = 0.5000 0.2887 0.2041 ( 832 PWs) bands (ev): -2.9177 -2.9177 6.1985 6.1985 6.3940 6.3940 6.7552 6.7552 11.0078 11.0078 11.8227 11.8227 12.2900 12.2900 15.4149 15.4149 15.6152 15.6152 18.2404 18.2404 20.9752 20.9752 k = 0.5000 0.2887 0.2041 ( 832 PWs) bands (ev): -2.9177 -2.9177 6.1985 6.1985 6.3940 6.3940 6.7552 6.7552 11.0078 11.0078 11.8227 11.8227 12.2900 12.2900 15.4149 15.4149 15.6152 15.6152 18.2404 18.2404 20.9752 20.9752 k = 0.4970 0.2870 0.2138 ( 832 PWs) bands (ev): -2.9211 -2.9136 6.1973 6.2007 6.3942 6.3942 6.7529 6.7579 10.9945 11.0194 11.8225 11.8225 12.2738 12.3038 15.4128 15.4131 15.6072 15.6246 18.2402 18.2485 20.9752 20.9753 k = 0.4940 0.2852 0.2236 ( 832 PWs) bands (ev): -2.9236 -2.9087 6.1972 6.2039 6.3946 6.3951 6.7513 6.7611 10.9796 11.0295 11.8217 11.8217 12.2552 12.3154 15.4059 15.4080 15.6013 15.6344 18.2480 18.2643 20.9752 20.9753 k = 0.4911 0.2835 0.2333 ( 832 PWs) bands (ev): -2.9254 -2.9031 6.1982 6.2079 6.3953 6.3966 6.7505 6.7647 10.9630 11.0381 11.8202 11.8203 12.2344 12.3248 15.3939 15.4006 15.5980 15.6437 18.2636 18.2879 20.9752 20.9754 k = 0.4881 0.2818 0.2430 ( 828 PWs) bands (ev): -2.9264 -2.8967 6.2003 6.2126 6.3959 6.3992 6.7507 6.7687 10.9445 11.0451 11.8181 11.8184 12.2115 12.3325 15.3769 15.3914 15.5974 15.6522 18.2870 18.3190 20.9754 20.9756 k = 0.4851 0.2801 0.2527 ( 828 PWs) bands (ev): -2.9267 -2.8897 6.2033 6.2177 6.3963 6.4028 6.7523 6.7732 10.9240 11.0506 11.8148 11.8159 12.1869 12.3385 15.3553 15.3807 15.5989 15.6590 18.3182 18.3575 20.9754 20.9756 k = 0.4821 0.2784 0.2624 ( 827 PWs) bands (ev): -2.9262 -2.8819 6.2070 6.2228 6.3966 6.4077 6.7554 6.7784 10.9014 11.0545 11.8100 11.8126 12.1612 12.3433 15.3297 15.3689 15.6021 15.6639 18.3569 18.4032 20.9755 20.9758 k = 0.4792 0.2766 0.2722 ( 829 PWs) bands (ev): -2.9249 -2.8734 6.2111 6.2277 6.3967 6.4142 6.7604 6.7842 10.8766 11.0566 11.8031 11.8086 12.1355 12.3471 15.3009 15.3560 15.6062 15.6668 18.4030 18.4557 20.9755 20.9758 k = 0.4762 0.2749 0.2819 ( 829 PWs) bands (ev): -2.9229 -2.8644 6.2153 6.2318 6.3969 6.4226 6.7675 6.7911 10.8495 11.0570 11.7930 11.8037 12.1108 12.3504 15.2693 15.3424 15.6109 15.6675 18.4562 18.5150 20.9755 20.9758 k = 0.4732 0.2732 0.2916 ( 829 PWs) bands (ev): -2.9203 -2.8547 6.2190 6.2349 6.3978 6.4332 6.7770 6.7990 10.8199 11.0555 11.7787 11.7981 12.0887 12.3533 15.2353 15.3280 15.6156 15.6659 18.5163 18.5807 20.9756 20.9759 k = 0.4702 0.2715 0.3013 ( 829 PWs) bands (ev): -2.9169 -2.8444 6.2214 6.2363 6.3998 6.4462 6.7889 6.8083 10.7878 11.0520 11.7589 11.7916 12.0706 12.3564 15.1992 15.3129 15.6202 15.6619 18.5830 18.6526 20.9757 20.9760 k = 0.4673 0.2698 0.3110 ( 829 PWs) bands (ev): -2.9128 -2.8336 6.2218 6.2359 6.4039 6.4620 6.8033 6.8191 10.7531 11.0463 11.7329 11.7843 12.0580 12.3598 15.1612 15.2971 15.6242 15.6555 18.6561 18.7303 20.9758 20.9762 k = 0.4643 0.2681 0.3208 ( 831 PWs) bands (ev): -2.9082 -2.8224 6.2193 6.2334 6.4109 6.4804 6.8201 6.8315 10.7156 11.0382 11.7004 11.7761 12.0513 12.3638 15.1215 15.2805 15.6274 15.6468 18.7352 18.8138 20.9758 20.9762 k = 0.4613 0.2663 0.3305 ( 827 PWs) bands (ev): -2.9029 -2.8106 6.2136 6.2287 6.4213 6.5017 6.8394 6.8458 10.6756 11.0276 11.6624 11.7672 12.0506 12.3688 15.0801 15.2633 15.6298 15.6356 18.8202 18.9026 20.9761 20.9765 k = 0.4583 0.2646 0.3402 ( 829 PWs) bands (ev): -2.8971 -2.7985 6.2045 6.2218 6.4355 6.5258 6.8610 6.8618 10.6328 11.0140 11.6196 11.7576 12.0550 12.3747 15.0370 15.2451 15.6220 15.6312 18.9106 18.9965 20.9761 20.9766 k = 0.4554 0.2629 0.3499 ( 829 PWs) bands (ev): -2.8907 -2.7861 6.1921 6.2128 6.4534 6.5525 6.8798 6.8849 10.5872 10.9973 11.5735 11.7473 12.0641 12.3817 14.9924 15.2262 15.6060 15.6313 19.0062 19.0952 20.9763 20.9767 k = 0.4524 0.2612 0.3596 ( 829 PWs) bands (ev): -2.8839 -2.7733 6.1769 6.2018 6.4748 6.5819 6.8997 6.9108 10.5391 10.9770 11.5256 11.7366 12.0771 12.3899 14.9462 15.2064 15.5877 15.6300 19.1067 19.1985 20.9764 20.9769 k = 0.4494 0.2595 0.3694 ( 831 PWs) bands (ev): -2.8766 -2.7603 6.1593 6.1889 6.4994 6.6138 6.9215 6.9387 10.4884 10.9526 11.4770 11.7255 12.0935 12.3992 14.8984 15.1857 15.5671 15.6273 19.2119 19.3061 20.9765 20.9771 k = 0.4464 0.2577 0.3791 ( 829 PWs) bands (ev): -2.8689 -2.7471 6.1398 6.1743 6.5270 6.6481 6.9452 6.9684 10.4354 10.9237 11.4292 11.7142 12.1130 12.4097 14.8492 15.1641 15.5442 15.6230 19.3214 19.4177 20.9768 20.9774 k = 0.4435 0.2560 0.3888 ( 827 PWs) bands (ev): -2.8608 -2.7337 6.1186 6.1582 6.5574 6.6847 6.9709 6.9997 10.3801 10.8899 11.3832 11.7029 12.1350 12.4211 14.7984 15.1415 15.5191 15.6171 19.4350 19.5330 20.9772 20.9778 k = 0.4405 0.2543 0.3985 ( 827 PWs) bands (ev): -2.8524 -2.7203 6.0962 6.1406 6.5905 6.7235 6.9983 7.0325 10.3227 10.8506 11.3401 11.6918 12.1593 12.4334 14.7460 15.1178 15.4918 15.6093 19.5523 19.6517 20.9775 20.9782 k = 0.4375 0.2526 0.4082 ( 826 PWs) bands (ev): -2.8438 -2.7069 6.0726 6.1218 6.6260 6.7644 7.0275 7.0667 10.2635 10.8059 11.3005 11.6809 12.1857 12.4463 14.6922 15.0932 15.4624 15.5997 19.6731 19.7735 20.9779 20.9787 k = 0.4345 0.2509 0.4180 ( 827 PWs) bands (ev): -2.8349 -2.6935 6.0482 6.1019 6.6638 6.8071 7.0585 7.1020 10.2027 10.7558 11.2649 11.6705 12.2138 12.4595 14.6369 15.0675 15.4310 15.5881 19.7970 19.8981 20.9783 20.9792 k = 0.4315 0.2492 0.4277 ( 827 PWs) bands (ev): -2.8258 -2.6801 6.0231 6.0810 6.7039 6.8516 7.0912 7.1384 10.1405 10.7010 11.2333 11.6607 12.2435 12.4731 14.5802 15.0409 15.3976 15.5745 19.9239 20.0251 20.9789 20.9799 k = 0.4286 0.2474 0.4374 ( 827 PWs) bands (ev): -2.8166 -2.6670 5.9975 6.0593 6.7461 6.8975 7.1256 7.1757 10.0772 10.6420 11.2057 11.6517 12.2745 12.4865 14.5222 15.0134 15.3624 15.5589 20.0532 20.1542 20.9797 20.9809 k = 0.4256 0.2457 0.4471 ( 831 PWs) bands (ev): -2.8073 -2.6540 5.9715 6.0369 6.7903 6.9446 7.1619 7.2136 10.0130 10.5797 11.1815 11.6435 12.3065 12.4995 14.4630 14.9851 15.3254 15.5413 20.1846 20.2848 20.9805 20.9822 k = 0.4226 0.2440 0.4568 ( 831 PWs) bands (ev): -2.7980 -2.6413 5.9452 6.0139 6.8363 6.9925 7.2001 7.2522 9.9484 10.5150 11.1606 11.6364 12.3394 12.5119 14.4029 14.9563 15.2869 15.5216 20.3176 20.4164 20.9820 20.9842 k = 0.4196 0.2423 0.4666 ( 831 PWs) bands (ev): -2.7887 -2.6289 5.9188 5.9904 6.8840 7.0408 7.2406 7.2912 9.8836 10.4487 11.1428 11.6306 12.3728 12.5231 14.3419 14.9270 15.2469 15.4999 20.4517 20.5480 20.9843 20.9876 k = 0.4167 0.2406 0.4763 ( 835 PWs) bands (ev): -2.7795 -2.6169 5.8923 5.9664 6.9332 7.0888 7.2833 7.3305 9.8191 10.3817 11.1277 11.6260 12.4063 12.5330 14.2805 14.8974 15.2057 15.4761 20.5855 20.6776 20.9879 20.9936 k = 0.4137 0.2388 0.4860 ( 829 PWs) bands (ev): -2.7704 -2.6053 5.8658 5.9422 6.9837 7.1360 7.3288 7.3699 9.7552 10.3146 11.1151 11.6229 12.4398 12.5411 14.2189 14.8680 15.1634 15.4505 20.7167 20.7997 20.9958 21.0083 k = 0.4107 0.2371 0.4957 ( 829 PWs) bands (ev): -2.7614 -2.5942 5.8393 5.9177 7.0352 7.1819 7.3769 7.4091 9.6923 10.2482 11.1050 11.6212 12.4727 12.5470 14.1575 14.8388 15.1201 15.4229 20.8364 20.8944 21.0157 21.0503 k = 0.4077 0.2354 0.5055 ( 829 PWs) bands (ev): -2.7526 -2.5836 5.8130 5.8930 7.0875 7.2259 7.4278 7.4481 9.6309 10.1830 11.0971 11.6212 12.5046 12.5504 14.0969 14.8101 15.0762 15.3934 20.9163 20.9376 21.0757 21.1436 k = 0.4048 0.2337 0.5152 ( 825 PWs) bands (ev): -2.7441 -2.5736 5.7868 5.8682 7.1401 7.2679 7.4813 7.4868 9.5715 10.1198 11.0917 11.6229 12.5351 12.5509 14.0376 14.7822 15.0319 15.3623 20.9458 20.9525 21.1863 21.2648 k = 0.4018 0.2320 0.5249 ( 825 PWs) bands (ev): -2.7358 -2.5642 5.7608 5.8432 7.1927 7.3077 7.5248 7.5368 9.5147 10.0592 11.0885 11.6262 12.5481 12.5633 13.9802 14.7553 14.9875 15.3295 20.9561 20.9588 21.3156 21.3932 k = 0.3988 0.2303 0.5346 ( 825 PWs) bands (ev): -2.7279 -2.5554 5.7350 5.8182 7.2448 7.3452 7.5621 7.5935 9.4612 10.0018 11.0875 11.6314 12.5418 12.5887 13.9258 14.7295 14.9436 15.2952 20.9608 20.9622 21.4495 21.5231 k = 0.3958 0.2285 0.5443 ( 831 PWs) bands (ev): -2.7204 -2.5474 5.7092 5.7930 7.2959 7.3805 7.5983 7.6506 9.4118 9.9482 11.0889 11.6383 12.5316 12.6105 13.8750 14.7046 14.9009 15.2596 20.9633 20.9640 21.5840 21.6519 k = 0.3929 0.2268 0.5541 ( 829 PWs) bands (ev): -2.7133 -2.5401 5.6839 5.7680 7.3455 7.4137 7.6334 7.7071 9.3673 9.8993 11.0926 11.6471 12.5174 12.6278 13.8291 14.6803 14.8604 15.2229 20.9650 20.9655 21.7177 21.7787 k = 0.3899 0.2251 0.5638 ( 826 PWs) bands (ev): -2.7067 -2.5336 5.6589 5.7430 7.3930 7.4448 7.6672 7.7619 9.3290 9.8556 11.0986 11.6576 12.4993 12.6398 13.7892 14.6555 14.8235 15.1853 20.9662 20.9665 21.8494 21.9022 k = 0.3869 0.2234 0.5735 ( 826 PWs) bands (ev): -2.7005 -2.5279 5.6341 5.7179 7.4378 7.4737 7.6992 7.8136 9.2977 9.8178 11.1069 11.6698 12.4770 12.6456 13.7562 14.6289 14.7919 15.1469 20.9670 20.9672 21.9778 22.0205 k = 0.3839 0.2217 0.5832 ( 824 PWs) bands (ev): -2.6949 -2.5230 5.6095 5.6929 7.4792 7.5004 7.7294 7.8610 9.2749 9.7866 11.1175 11.6837 12.4510 12.6447 13.7310 14.5993 14.7676 15.1081 20.9676 20.9678 22.1012 22.1313 k = 0.3810 0.2199 0.5929 ( 824 PWs) bands (ev): -2.6898 -2.5190 5.5852 5.6680 7.5169 7.5249 7.7573 7.9026 9.2617 9.7626 11.1303 11.6990 12.4214 12.6369 13.7141 14.5659 14.7513 15.0691 20.9680 20.9681 22.2156 22.2294 k = 0.3780 0.2182 0.6027 ( 824 PWs) bands (ev): -2.6853 -2.5159 5.5612 5.6430 7.5471 7.5502 7.7826 7.9372 9.2591 9.7464 11.1452 11.7155 12.3888 12.6224 13.7057 14.5294 14.7428 15.0302 20.9683 20.9684 22.3043 22.3095 k = 0.3750 0.2165 0.6124 ( 824 PWs) bands (ev): -2.6815 -2.5138 5.5373 5.6181 7.5669 7.5790 7.8051 7.9641 9.2679 9.7381 11.1621 11.7328 12.3538 12.6020 13.7054 14.4909 14.7412 14.9917 20.9685 20.9686 22.3387 22.3502 k = 0.6250-0.0722 0.4082 ( 824 PWs) bands (ev): -2.6815 -2.5138 5.5373 5.6181 7.5669 7.5790 7.8051 7.9641 9.2679 9.7381 11.1621 11.7328 12.3538 12.6020 13.7054 14.4909 14.7412 14.9917 20.9685 20.9686 22.3387 22.3502 k = 0.6198-0.0812 0.4082 ( 824 PWs) bands (ev): -2.6755 -2.5112 5.4958 5.5743 7.5989 7.6237 7.8406 8.0005 9.2988 9.7341 11.1937 11.7627 12.2930 12.5635 13.7098 14.4221 14.7427 14.9254 20.9688 20.9688 22.3423 22.3466 k = 0.6146-0.0902 0.4082 ( 824 PWs) bands (ev): -2.6698 -2.5092 5.4546 5.5306 7.6303 7.6659 7.8742 8.0303 9.3398 9.7361 11.2258 11.7901 12.2369 12.5291 13.7102 14.3533 14.7408 14.8600 20.9690 20.9691 22.3228 22.3421 k = 0.6094-0.0992 0.4082 ( 826 PWs) bands (ev): -2.6643 -2.5079 5.4138 5.4871 7.6608 7.7057 7.9057 8.0545 9.3893 9.7434 11.2584 11.8134 12.1873 12.4992 13.7064 14.2852 14.7346 14.7957 20.9692 20.9692 22.2972 22.3290 k = 0.6042-0.1083 0.4082 ( 818 PWs) bands (ev): -2.6590 -2.5072 5.3737 5.4441 7.6906 7.7434 7.9351 8.0743 9.4454 9.7551 11.2920 11.8309 12.1468 12.4743 13.6984 14.2184 14.7239 14.7325 20.9696 20.9696 22.2680 22.3099 k = 0.5990-0.1173 0.4082 ( 818 PWs) bands (ev): -2.6539 -2.5071 5.3343 5.4016 7.7193 7.7788 7.9624 8.0906 9.5062 9.7701 11.3263 11.8399 12.1182 12.4547 13.6859 14.1532 14.6703 14.7081 20.9698 20.9698 22.2365 22.2866 k = 0.5938-0.1263 0.4082 ( 824 PWs) bands (ev): -2.6490 -2.5075 5.2958 5.3599 7.7470 7.8120 7.9876 8.1042 9.5696 9.7874 11.3617 11.8390 12.1037 12.4406 13.6692 14.0899 14.6091 14.6871 20.9697 20.9697 22.2036 22.2601 k = 0.5885-0.1353 0.4082 ( 820 PWs) bands (ev): -2.6441 -2.5084 5.2584 5.3192 7.7736 7.8433 8.0113 8.1165 9.6340 9.8063 11.3985 11.8295 12.1025 12.4321 13.6486 14.0288 14.5490 14.6611 20.9700 20.9700 22.1701 22.2317 k = 0.5833-0.1443 0.4082 ( 820 PWs) bands (ev): -2.6395 -2.5097 5.2224 5.2798 7.7991 7.8725 8.0333 8.1277 9.6975 9.8255 11.4366 11.8154 12.1111 12.4292 13.6244 13.9703 14.4898 14.6298 20.9701 20.9701 22.1364 22.2018 k = 0.5781-0.1534 0.4082 ( 824 PWs) bands (ev): -2.6349 -2.5115 5.1876 5.2415 7.8234 7.8997 8.0541 8.1384 9.7583 9.8444 11.4763 11.8014 12.1256 12.4317 13.5970 13.9146 14.4313 14.5934 20.9700 20.9700 22.1032 22.1711 k = 0.5729-0.1624 0.4082 ( 824 PWs) bands (ev): -2.6304 -2.5137 5.1546 5.2050 7.8465 7.9248 8.0737 8.1489 9.8151 9.8624 11.5176 11.7910 12.1428 12.4394 13.5670 13.8623 14.3737 14.5519 20.9701 20.9701 22.0707 22.1401 k = 0.5677-0.1714 0.4082 ( 820 PWs) bands (ev): -2.6259 -2.5163 5.1234 5.1702 7.8685 7.9478 8.0923 8.1593 9.8667 9.8791 11.5603 11.7867 12.1608 12.4516 13.5355 13.8137 14.3167 14.5057 20.9703 20.9703 22.0396 22.1092 k = 0.5625-0.1804 0.4082 ( 820 PWs) bands (ev): -2.6215 -2.5192 5.0940 5.1373 7.8893 7.9687 8.1100 8.1697 9.8941 9.9118 11.6042 11.7899 12.1782 12.4676 13.5030 13.7692 14.2603 14.4547 20.9704 20.9704 22.0099 22.0788 k = 0.5573-0.1894 0.4082 ( 820 PWs) bands (ev): -2.6171 -2.5223 5.0667 5.1064 7.9090 7.9874 8.1269 8.1799 9.9075 9.9499 11.6491 11.8014 12.1941 12.4863 13.4710 13.7293 14.2046 14.3992 20.9704 20.9704 21.9822 22.0492 k = 0.5521-0.1985 0.4082 ( 820 PWs) bands (ev): -2.6127 -2.5258 5.0415 5.0776 7.9277 8.0039 8.1429 8.1899 9.9193 9.9807 11.6946 11.8216 12.2077 12.5064 13.4409 13.6944 14.1496 14.3396 20.9705 20.9705 21.9565 22.0208 k = 0.5469-0.2075 0.4082 ( 820 PWs) bands (ev): -2.6084 -2.5294 5.0186 5.0511 7.9453 8.0182 8.1580 8.1995 9.9296 10.0041 11.7402 11.8501 12.2185 12.5259 13.4147 13.6651 14.0954 14.2763 20.9705 20.9705 21.9332 21.9938 k = 0.5417-0.2165 0.4082 ( 820 PWs) bands (ev): -2.6040 -2.5333 4.9980 5.0269 7.9618 8.0304 8.1721 8.2085 9.9389 10.0207 11.7855 11.8862 12.2262 12.5424 13.3945 13.6417 14.0422 14.2097 20.9706 20.9706 21.9125 21.9685 k = 0.5365-0.2255 0.4082 ( 820 PWs) bands (ev): -2.5996 -2.5373 4.9799 5.0051 7.9774 8.0404 8.1851 8.2167 9.9473 10.0310 11.8301 11.9286 12.2307 12.5533 13.3829 13.6246 13.9903 14.1404 20.9706 20.9706 21.8944 21.9452 k = 0.5312-0.2345 0.4082 ( 820 PWs) bands (ev): -2.5951 -2.5415 4.9642 4.9858 7.9918 8.0482 8.1969 8.2239 9.9553 10.0360 11.8736 11.9755 12.2323 12.5561 13.3821 13.6140 13.9400 14.0688 20.9706 20.9706 21.8791 21.9239 k = 0.5260-0.2436 0.4082 ( 824 PWs) bands (ev): -2.5907 -2.5458 4.9511 4.9691 8.0050 8.0538 8.2074 8.2298 9.9630 10.0366 11.9154 12.0240 12.2324 12.5487 13.3939 13.6098 13.8916 13.9956 20.9705 20.9705 21.8667 21.9050 k = 0.5208-0.2526 0.4082 ( 824 PWs) bands (ev): -2.5862 -2.5501 4.9407 4.9551 8.0171 8.0573 8.2166 8.2346 9.9709 10.0338 11.9554 12.0693 12.2346 12.5304 13.4187 13.6121 13.8457 13.9218 20.9705 20.9705 21.8572 21.8885 k = 0.5156-0.2616 0.4082 ( 824 PWs) bands (ev): -2.5817 -2.5546 4.9329 4.9437 8.0279 8.0587 8.2244 8.2379 9.9789 10.0285 11.9930 12.1022 12.2466 12.5017 13.4555 13.6201 13.8030 13.8487 20.9705 20.9705 21.8508 21.8745 k = 0.5104-0.2706 0.4082 ( 820 PWs) bands (ev): -2.5772 -2.5591 4.9279 4.9351 8.0373 8.0582 8.2307 8.2397 9.9873 10.0214 12.0277 12.1131 12.2768 12.4640 13.5026 13.6325 13.7641 13.7784 20.9707 20.9707 21.8473 21.8633 k = 0.5052-0.2797 0.4082 ( 806 PWs) bands (ev): -2.5726 -2.5636 4.9256 4.9292 8.0453 8.0558 8.2356 8.2401 9.9959 10.0133 12.0591 12.1051 12.3213 12.4195 13.5571 13.6409 13.7200 13.7306 20.9712 20.9712 21.8469 21.8550 k = 0.5000-0.2887 0.4082 ( 806 PWs) bands (ev): -2.5681 -2.5681 4.9260 4.9260 8.0514 8.0514 8.2387 8.2387 10.0047 10.0047 12.0855 12.0855 12.3708 12.3708 13.6123 13.6123 13.7071 13.7071 20.9712 20.9712 21.8495 21.8495 Writing output data file IrN.save init_run : 2.81s CPU 13.16s WALL ( 1 calls) electrons : 128.67s CPU 133.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.26s CPU 1.27s WALL ( 1 calls) Called by electrons: c_bands : 128.63s CPU 132.57s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.76s WALL ( 1 calls) v_h : 0.04s CPU 0.07s WALL ( 1 calls) v_xc : 0.05s CPU 0.40s WALL ( 1 calls) newd : 0.27s CPU 0.46s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.05s WALL ( 447 calls) cegterg : 107.68s CPU 108.92s WALL ( 714 calls) Called by sum_band: Called by *egterg: h_psi : 54.46s CPU 59.49s WALL ( 12205 calls) s_psi : 2.84s CPU 3.98s WALL ( 12205 calls) g_psi : 0.02s CPU 0.09s WALL ( 11044 calls) cdiaghg : 35.55s CPU 33.55s WALL ( 11491 calls) cegterg:over : 9.21s CPU 7.24s WALL ( 11044 calls) cegterg:upda : 0.14s CPU 0.73s WALL ( 11044 calls) cegterg:last : 0.15s CPU 0.57s WALL ( 2376 calls) Called by h_psi: h_psi:vloc : 46.55s CPU 51.75s WALL ( 12205 calls) h_psi:vnl : 7.88s CPU 7.67s WALL ( 12205 calls) add_vuspsi : 1.01s CPU 2.56s WALL ( 12205 calls) General routines calbec : 6.86s CPU 5.07s WALL ( 12205 calls) fft : 0.31s CPU 1.28s WALL ( 19 calls) ffts : 0.01s CPU 0.02s WALL ( 4 calls) fftw : 44.61s CPU 49.72s WALL ( 642556 calls) interpolate : 0.08s CPU 0.11s WALL ( 4 calls) davcio : 0.02s CPU 0.83s WALL ( 894 calls) Parallel routines fft_scatter : 32.25s CPU 36.04s WALL ( 642579 calls) PWSCF : 2m40.43s CPU 3m38.59s WALL This run was terminated on: 1:46:51 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=