Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:32:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./Bi2Pd.save/ file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 122 40 12 2479 466 81 Max 123 41 13 2481 482 83 Sum 3933 1307 403 79367 15095 2631 bravais-lattice index = 14 lattice parameter (alat) = 13.0639 a.u. unit-cell volume = 495.1502 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 448.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.063884 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.881745 celldm(5)= -0.881745 celldm(6)= 0.763491 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.763491 0.645819 0.000000 ) a(3) = ( -0.881745 -0.322909 0.343882 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.182205 1.453988 ) b(2) = ( 0.000000 1.548422 1.453988 ) b(3) = ( 0.000000 0.000000 2.907976 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Pd 10.00 106.42000 Pd( 1.00) 4 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 394 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 2) = ( 0.0000000 0.0000000 0.0217013), wk = 0.0025381 k( 3) = ( 0.0000000 0.0000000 0.0434026), wk = 0.0025381 k( 4) = ( 0.0000000 0.0000000 0.0651039), wk = 0.0025381 k( 5) = ( 0.0000000 0.0000000 0.0868053), wk = 0.0025381 k( 6) = ( 0.0000000 0.0000000 0.1085065), wk = 0.0025381 k( 7) = ( 0.0000000 0.0000000 0.1302079), wk = 0.0025381 k( 8) = ( 0.0000000 0.0000000 0.1519092), wk = 0.0025381 k( 9) = ( 0.0000000 0.0000000 0.1736105), wk = 0.0025381 k( 10) = ( 0.0000000 0.0000000 0.1953118), wk = 0.0025381 k( 11) = ( 0.0000000 0.0000000 0.2170131), wk = 0.0025381 k( 12) = ( 0.0000000 0.0000000 0.2387144), wk = 0.0025381 k( 13) = ( 0.0000000 0.0000000 0.2604157), wk = 0.0025381 k( 14) = ( 0.0000000 0.0000000 0.2821171), wk = 0.0025381 k( 15) = ( 0.0000000 0.0000000 0.3038184), wk = 0.0025381 k( 16) = ( 0.0000000 0.0000000 0.3255197), wk = 0.0025381 k( 17) = ( 0.0000000 0.0000000 0.3472210), wk = 0.0025381 k( 18) = ( 0.0000000 0.0000000 0.3689223), wk = 0.0025381 k( 19) = ( 0.0000000 0.0000000 0.3906236), wk = 0.0025381 k( 20) = ( 0.0000000 0.0000000 0.4123249), wk = 0.0025381 k( 21) = ( 0.0000000 0.0000000 0.4340262), wk = 0.0025381 k( 22) = ( 0.0000000 0.0000000 0.4557275), wk = 0.0025381 k( 23) = ( 0.0000000 0.0000000 0.4774288), wk = 0.0025381 k( 24) = ( 0.0000000 0.0000000 0.4991302), wk = 0.0025381 k( 25) = ( 0.0000000 0.0000000 0.5208315), wk = 0.0025381 k( 26) = ( 0.0000000 0.0000000 0.5425328), wk = 0.0025381 k( 27) = ( 0.0000000 0.0000000 0.5642341), wk = 0.0025381 k( 28) = ( 0.0000000 0.0000000 0.5859354), wk = 0.0025381 k( 29) = ( 0.0000000 0.0000000 0.6076367), wk = 0.0025381 k( 30) = ( 0.0000000 0.0000000 0.6293380), wk = 0.0025381 k( 31) = ( 0.0000000 0.0000000 0.6510393), wk = 0.0025381 k( 32) = ( 0.0000000 0.0000000 0.6727406), wk = 0.0025381 k( 33) = ( 0.0000000 0.0000000 0.6944420), wk = 0.0025381 k( 34) = ( 0.0000000 0.0000000 0.7161433), wk = 0.0025381 k( 35) = ( 0.0000000 0.0000000 0.7378446), wk = 0.0025381 k( 36) = ( 0.0000000 0.0000000 0.7595459), wk = 0.0025381 k( 37) = ( 0.0000000 0.0000000 0.7812472), wk = 0.0025381 k( 38) = ( 0.0000000 0.0000000 0.8029485), wk = 0.0025381 k( 39) = ( 0.0000000 0.0000000 0.8246498), wk = 0.0025381 k( 40) = ( 0.0000000 0.0000000 0.8463512), wk = 0.0025381 k( 41) = ( 0.0000000 0.0000000 0.8680524), wk = 0.0025381 k( 42) = ( 0.0000000 0.0000000 0.8897538), wk = 0.0025381 k( 43) = ( 0.0000000 0.0000000 0.9114551), wk = 0.0025381 k( 44) = ( 0.0000000 0.0000000 0.9331564), wk = 0.0025381 k( 45) = ( 0.0000000 0.0000000 0.9548577), wk = 0.0025381 k( 46) = ( 0.0000000 0.0000000 0.9765590), wk = 0.0025381 k( 47) = ( 0.0000000 0.0000000 0.9982603), wk = 0.0025381 k( 48) = ( 0.0000000 0.0000000 1.0199616), wk = 0.0025381 k( 49) = ( 0.0000000 0.0000000 1.0416630), wk = 0.0025381 k( 50) = ( 0.0000000 0.0000000 1.0633643), wk = 0.0025381 k( 51) = ( 0.0000000 0.0000000 1.0850656), wk = 0.0025381 k( 52) = ( 0.0000000 0.0000000 1.1067669), wk = 0.0025381 k( 53) = ( 0.0000000 0.0000000 1.1284682), wk = 0.0025381 k( 54) = ( 0.0000000 0.0000000 1.1501695), wk = 0.0025381 k( 55) = ( 0.0000000 0.0000000 1.1718708), wk = 0.0025381 k( 56) = ( 0.0000000 0.0000000 1.1935721), wk = 0.0025381 k( 57) = ( 0.0000000 0.0000000 1.2152734), wk = 0.0025381 k( 58) = ( 0.0000000 0.0000000 1.2369747), wk = 0.0025381 k( 59) = ( 0.0000000 0.0000000 1.2586761), wk = 0.0025381 k( 60) = ( 0.0000000 0.0000000 1.2803774), wk = 0.0025381 k( 61) = ( 0.0000000 0.0000000 1.3020787), wk = 0.0025381 k( 62) = ( 0.0000000 0.0000000 1.3237800), wk = 0.0025381 k( 63) = ( 0.0000000 0.0000000 1.3454813), wk = 0.0025381 k( 64) = ( 0.0000000 0.0000000 1.3671826), wk = 0.0025381 k( 65) = ( 0.0000000 0.0000000 1.3888839), wk = 0.0025381 k( 66) = ( 0.0000000 0.0000000 1.4105852), wk = 0.0025381 k( 67) = ( 0.0000000 0.0000000 1.4322865), wk = 0.0025381 k( 68) = ( 0.0000000 0.0000000 1.4539879), wk = 0.0025381 k( 69) = ( 0.0000000 0.0000000 1.4539879), wk = 0.0025381 k( 70) = ( -0.0067057 0.0183108 1.4539879), wk = 0.0025381 k( 71) = ( -0.0134114 0.0366216 1.4539879), wk = 0.0025381 k( 72) = ( -0.0201172 0.0549324 1.4539879), wk = 0.0025381 k( 73) = ( -0.0268229 0.0732432 1.4539879), wk = 0.0025381 k( 74) = ( -0.0335286 0.0915541 1.4539879), wk = 0.0025381 k( 75) = ( -0.0335286 0.0915541 1.4539879), wk = 0.0025381 k( 76) = ( -0.0388294 0.1060286 1.4385732), wk = 0.0025381 k( 77) = ( -0.0441302 0.1205031 1.4231586), wk = 0.0025381 k( 78) = ( -0.0494310 0.1349777 1.4077440), wk = 0.0025381 k( 79) = ( -0.0547318 0.1494522 1.3923293), wk = 0.0025381 k( 80) = ( -0.0600326 0.1639268 1.3769147), wk = 0.0025381 k( 81) = ( -0.0653335 0.1784013 1.3615001), wk = 0.0025381 k( 82) = ( -0.0706343 0.1928758 1.3460854), wk = 0.0025381 k( 83) = ( -0.0759351 0.2073504 1.3306708), wk = 0.0025381 k( 84) = ( -0.0812359 0.2218249 1.3152562), wk = 0.0025381 k( 85) = ( -0.0865367 0.2362995 1.2998416), wk = 0.0025381 k( 86) = ( -0.0918375 0.2507740 1.2844269), wk = 0.0025381 k( 87) = ( -0.0971383 0.2652485 1.2690123), wk = 0.0025381 k( 88) = ( -0.1024391 0.2797231 1.2535977), wk = 0.0025381 k( 89) = ( -0.1077400 0.2941976 1.2381830), wk = 0.0025381 k( 90) = ( -0.1130408 0.3086721 1.2227684), wk = 0.0025381 k( 91) = ( -0.1183416 0.3231467 1.2073538), wk = 0.0025381 k( 92) = ( -0.1236424 0.3376212 1.1919391), wk = 0.0025381 k( 93) = ( -0.1289432 0.3520958 1.1765245), wk = 0.0025381 k( 94) = ( -0.1342440 0.3665703 1.1611099), wk = 0.0025381 k( 95) = ( -0.1395448 0.3810448 1.1456952), wk = 0.0025381 k( 96) = ( -0.1448456 0.3955194 1.1302806), wk = 0.0025381 k( 97) = ( -0.1501464 0.4099939 1.1148660), wk = 0.0025381 k( 98) = ( -0.1554473 0.4244685 1.0994514), wk = 0.0025381 k( 99) = ( -0.1607481 0.4389430 1.0840367), wk = 0.0025381 k( 100) = ( -0.1660489 0.4534175 1.0686221), wk = 0.0025381 k( 101) = ( -0.1713497 0.4678921 1.0532074), wk = 0.0025381 k( 102) = ( -0.1766505 0.4823666 1.0377928), wk = 0.0025381 k( 103) = ( -0.1819513 0.4968411 1.0223782), wk = 0.0025381 k( 104) = ( -0.1872521 0.5113157 1.0069636), wk = 0.0025381 k( 105) = ( -0.1925529 0.5257902 0.9915489), wk = 0.0025381 k( 106) = ( -0.1978537 0.5402648 0.9761343), wk = 0.0025381 k( 107) = ( -0.2031546 0.5547393 0.9607197), wk = 0.0025381 k( 108) = ( -0.2084554 0.5692138 0.9453050), wk = 0.0025381 k( 109) = ( -0.2137562 0.5836884 0.9298904), wk = 0.0025381 k( 110) = ( -0.2190570 0.5981629 0.9144758), wk = 0.0025381 k( 111) = ( -0.2243578 0.6126374 0.8990612), wk = 0.0025381 k( 112) = ( -0.2296586 0.6271120 0.8836465), wk = 0.0025381 k( 113) = ( -0.2349594 0.6415865 0.8682319), wk = 0.0025381 k( 114) = ( -0.2402602 0.6560611 0.8528172), wk = 0.0025381 k( 115) = ( -0.2455611 0.6705356 0.8374026), wk = 0.0025381 k( 116) = ( -0.2508619 0.6850101 0.8219880), wk = 0.0025381 k( 117) = ( -0.2561627 0.6994847 0.8065734), wk = 0.0025381 k( 118) = ( -0.2614635 0.7139592 0.7911587), wk = 0.0025381 k( 119) = ( -0.2667643 0.7284337 0.7757441), wk = 0.0025381 k( 120) = ( -0.2667643 0.7284337 0.7757441), wk = 0.0025381 k( 121) = ( -0.2614290 0.7138651 0.7602292), wk = 0.0025381 k( 122) = ( -0.2560937 0.6992964 0.7447143), wk = 0.0025381 k( 123) = ( -0.2507584 0.6847277 0.7291995), wk = 0.0025381 k( 124) = ( -0.2454232 0.6701590 0.7136846), wk = 0.0025381 k( 125) = ( -0.2400879 0.6555904 0.6981697), wk = 0.0025381 k( 126) = ( -0.2347526 0.6410217 0.6826548), wk = 0.0025381 k( 127) = ( -0.2294173 0.6264530 0.6671399), wk = 0.0025381 k( 128) = ( -0.2240820 0.6118843 0.6516250), wk = 0.0025381 k( 129) = ( -0.2187467 0.5973157 0.6361102), wk = 0.0025381 k( 130) = ( -0.2134114 0.5827470 0.6205953), wk = 0.0025381 k( 131) = ( -0.2080761 0.5681783 0.6050804), wk = 0.0025381 k( 132) = ( -0.2027409 0.5536096 0.5895655), wk = 0.0025381 k( 133) = ( -0.1974056 0.5390410 0.5740506), wk = 0.0025381 k( 134) = ( -0.1920703 0.5244723 0.5585357), wk = 0.0025381 k( 135) = ( -0.1867350 0.5099036 0.5430209), wk = 0.0025381 k( 136) = ( -0.1813997 0.4953349 0.5275060), wk = 0.0025381 k( 137) = ( -0.1760644 0.4807663 0.5119911), wk = 0.0025381 k( 138) = ( -0.1707291 0.4661976 0.4964762), wk = 0.0025381 k( 139) = ( -0.1653939 0.4516289 0.4809613), wk = 0.0025381 k( 140) = ( -0.1600586 0.4370602 0.4654465), wk = 0.0025381 k( 141) = ( -0.1547233 0.4224916 0.4499316), wk = 0.0025381 k( 142) = ( -0.1493880 0.4079229 0.4344167), wk = 0.0025381 k( 143) = ( -0.1440527 0.3933542 0.4189018), wk = 0.0025381 k( 144) = ( -0.1387174 0.3787855 0.4033869), wk = 0.0025381 k( 145) = ( -0.1333822 0.3642169 0.3878721), wk = 0.0025381 k( 146) = ( -0.1280469 0.3496482 0.3723572), wk = 0.0025381 k( 147) = ( -0.1227116 0.3350795 0.3568423), wk = 0.0025381 k( 148) = ( -0.1173763 0.3205108 0.3413274), wk = 0.0025381 k( 149) = ( -0.1120410 0.3059422 0.3258125), wk = 0.0025381 k( 150) = ( -0.1067057 0.2913735 0.3102976), wk = 0.0025381 k( 151) = ( -0.1013704 0.2768048 0.2947827), wk = 0.0025381 k( 152) = ( -0.0960351 0.2622362 0.2792679), wk = 0.0025381 k( 153) = ( -0.0906999 0.2476675 0.2637530), wk = 0.0025381 k( 154) = ( -0.0853646 0.2330988 0.2482381), wk = 0.0025381 k( 155) = ( -0.0800293 0.2185301 0.2327232), wk = 0.0025381 k( 156) = ( -0.0746940 0.2039614 0.2172083), wk = 0.0025381 k( 157) = ( -0.0693587 0.1893928 0.2016935), wk = 0.0025381 k( 158) = ( -0.0640234 0.1748241 0.1861786), wk = 0.0025381 k( 159) = ( -0.0586882 0.1602554 0.1706637), wk = 0.0025381 k( 160) = ( -0.0533529 0.1456867 0.1551488), wk = 0.0025381 k( 161) = ( -0.0480176 0.1311181 0.1396339), wk = 0.0025381 k( 162) = ( -0.0426823 0.1165494 0.1241191), wk = 0.0025381 k( 163) = ( -0.0373470 0.1019807 0.1086042), wk = 0.0025381 k( 164) = ( -0.0320117 0.0874121 0.0930893), wk = 0.0025381 k( 165) = ( -0.0266764 0.0728434 0.0775744), wk = 0.0025381 k( 166) = ( -0.0213411 0.0582747 0.0620595), wk = 0.0025381 k( 167) = ( -0.0160059 0.0437060 0.0465447), wk = 0.0025381 k( 168) = ( -0.0106706 0.0291373 0.0310298), wk = 0.0025381 k( 169) = ( -0.0053353 0.0145687 0.0155149), wk = 0.0025381 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 172) = ( 0.0200000 0.0073243 -0.0000000), wk = 0.0025381 k( 173) = ( 0.0400000 0.0146487 -0.0000000), wk = 0.0025381 k( 174) = ( 0.0600000 0.0219730 -0.0000000), wk = 0.0025381 k( 175) = ( 0.0800000 0.0292973 -0.0000000), wk = 0.0025381 k( 176) = ( 0.1000000 0.0366216 -0.0000000), wk = 0.0025381 k( 177) = ( 0.1200000 0.0439460 -0.0000000), wk = 0.0025381 k( 178) = ( 0.1400000 0.0512703 -0.0000000), wk = 0.0025381 k( 179) = ( 0.1600000 0.0585946 -0.0000000), wk = 0.0025381 k( 180) = ( 0.1800000 0.0659189 -0.0000000), wk = 0.0025381 k( 181) = ( 0.2000000 0.0732433 -0.0000000), wk = 0.0025381 k( 182) = ( 0.2200000 0.0805676 -0.0000000), wk = 0.0025381 k( 183) = ( 0.2400000 0.0878919 -0.0000000), wk = 0.0025381 k( 184) = ( 0.2600000 0.0952162 -0.0000000), wk = 0.0025381 k( 185) = ( 0.2800000 0.1025406 -0.0000000), wk = 0.0025381 k( 186) = ( 0.3000000 0.1098649 -0.0000000), wk = 0.0025381 k( 187) = ( 0.3200000 0.1171892 -0.0000000), wk = 0.0025381 k( 188) = ( 0.3400000 0.1245135 -0.0000000), wk = 0.0025381 k( 189) = ( 0.3600000 0.1318379 -0.0000000), wk = 0.0025381 k( 190) = ( 0.3800000 0.1391622 -0.0000000), wk = 0.0025381 k( 191) = ( 0.4000000 0.1464865 -0.0000000), wk = 0.0025381 k( 192) = ( 0.4200000 0.1538108 -0.0000000), wk = 0.0025381 k( 193) = ( 0.4400000 0.1611352 -0.0000000), wk = 0.0025381 k( 194) = ( 0.4600000 0.1684595 -0.0000000), wk = 0.0025381 k( 195) = ( 0.4800000 0.1757838 -0.0000000), wk = 0.0025381 k( 196) = ( 0.5000000 0.1831081 -0.0000000), wk = 0.0025381 k( 197) = ( 0.5000000 0.1831081 -0.0000000), wk = 0.0025381 k( 198) = ( 0.4946992 0.1975827 0.0154146), wk = 0.0025381 k( 199) = ( 0.4893984 0.2120572 0.0308293), wk = 0.0025381 k( 200) = ( 0.4840976 0.2265317 0.0462439), wk = 0.0025381 k( 201) = ( 0.4787967 0.2410063 0.0616585), wk = 0.0025381 k( 202) = ( 0.4734959 0.2554808 0.0770732), wk = 0.0025381 k( 203) = ( 0.4681951 0.2699554 0.0924878), wk = 0.0025381 k( 204) = ( 0.4628943 0.2844299 0.1079024), wk = 0.0025381 k( 205) = ( 0.4575935 0.2989044 0.1233170), wk = 0.0025381 k( 206) = ( 0.4522927 0.3133790 0.1387317), wk = 0.0025381 k( 207) = ( 0.4469919 0.3278535 0.1541463), wk = 0.0025381 k( 208) = ( 0.4416911 0.3423281 0.1695610), wk = 0.0025381 k( 209) = ( 0.4363903 0.3568026 0.1849756), wk = 0.0025381 k( 210) = ( 0.4310894 0.3712771 0.2003902), wk = 0.0025381 k( 211) = ( 0.4257886 0.3857517 0.2158048), wk = 0.0025381 k( 212) = ( 0.4204878 0.4002262 0.2312195), wk = 0.0025381 k( 213) = ( 0.4151870 0.4147007 0.2466341), wk = 0.0025381 k( 214) = ( 0.4098862 0.4291753 0.2620487), wk = 0.0025381 k( 215) = ( 0.4045854 0.4436498 0.2774634), wk = 0.0025381 k( 216) = ( 0.3992846 0.4581244 0.2928780), wk = 0.0025381 k( 217) = ( 0.3939838 0.4725989 0.3082926), wk = 0.0025381 k( 218) = ( 0.3886830 0.4870734 0.3237072), wk = 0.0025381 k( 219) = ( 0.3833821 0.5015480 0.3391219), wk = 0.0025381 k( 220) = ( 0.3780813 0.5160225 0.3545365), wk = 0.0025381 k( 221) = ( 0.3727805 0.5304971 0.3699512), wk = 0.0025381 k( 222) = ( 0.3674797 0.5449716 0.3853658), wk = 0.0025381 k( 223) = ( 0.3621789 0.5594461 0.4007804), wk = 0.0025381 k( 224) = ( 0.3568781 0.5739207 0.4161950), wk = 0.0025381 k( 225) = ( 0.3515773 0.5883952 0.4316097), wk = 0.0025381 k( 226) = ( 0.3462765 0.6028697 0.4470243), wk = 0.0025381 k( 227) = ( 0.3409757 0.6173443 0.4624389), wk = 0.0025381 k( 228) = ( 0.3356748 0.6318188 0.4778536), wk = 0.0025381 k( 229) = ( 0.3303740 0.6462934 0.4932682), wk = 0.0025381 k( 230) = ( 0.3250732 0.6607679 0.5086828), wk = 0.0025381 k( 231) = ( 0.3197724 0.6752424 0.5240975), wk = 0.0025381 k( 232) = ( 0.3144716 0.6897170 0.5395121), wk = 0.0025381 k( 233) = ( 0.3091708 0.7041915 0.5549267), wk = 0.0025381 k( 234) = ( 0.3038700 0.7186660 0.5703413), wk = 0.0025381 k( 235) = ( 0.2985692 0.7331406 0.5857560), wk = 0.0025381 k( 236) = ( 0.2932684 0.7476151 0.6011706), wk = 0.0025381 k( 237) = ( 0.2879675 0.7620897 0.6165852), wk = 0.0025381 k( 238) = ( 0.2826667 0.7765642 0.6319999), wk = 0.0025381 k( 239) = ( 0.2773659 0.7910387 0.6474145), wk = 0.0025381 k( 240) = ( 0.2720651 0.8055133 0.6628291), wk = 0.0025381 k( 241) = ( 0.2667643 0.8199878 0.6782438), wk = 0.0025381 k( 242) = ( 0.2667643 0.8199878 0.6782438), wk = 0.0025381 k( 243) = ( 0.2462440 0.8164665 0.6819938), wk = 0.0025381 k( 244) = ( 0.2257236 0.8129452 0.6857438), wk = 0.0025381 k( 245) = ( 0.2052033 0.8094239 0.6894938), wk = 0.0025381 k( 246) = ( 0.1846830 0.8059026 0.6932438), wk = 0.0025381 k( 247) = ( 0.1641626 0.8023813 0.6969938), wk = 0.0025381 k( 248) = ( 0.1436423 0.7988600 0.7007439), wk = 0.0025381 k( 249) = ( 0.1231220 0.7953386 0.7044939), wk = 0.0025381 k( 250) = ( 0.1026017 0.7918173 0.7082439), wk = 0.0025381 k( 251) = ( 0.0820813 0.7882960 0.7119939), wk = 0.0025381 k( 252) = ( 0.0615610 0.7847747 0.7157439), wk = 0.0025381 k( 253) = ( 0.0410407 0.7812534 0.7194939), wk = 0.0025381 k( 254) = ( 0.0205203 0.7777321 0.7232439), wk = 0.0025381 k( 255) = ( 0.0000000 0.7742108 0.7269939), wk = 0.0025381 k( 256) = ( 0.0000000 0.7742108 0.7269939), wk = 0.0025381 k( 257) = ( 0.0053191 0.7596862 0.7424619), wk = 0.0025381 k( 258) = ( 0.0106383 0.7451615 0.7579298), wk = 0.0025381 k( 259) = ( 0.0159575 0.7306369 0.7733978), wk = 0.0025381 k( 260) = ( 0.0212766 0.7161123 0.7888658), wk = 0.0025381 k( 261) = ( 0.0265957 0.7015877 0.8043337), wk = 0.0025381 k( 262) = ( 0.0319149 0.6870631 0.8198017), wk = 0.0025381 k( 263) = ( 0.0372340 0.6725385 0.8352696), wk = 0.0025381 k( 264) = ( 0.0425532 0.6580139 0.8507376), wk = 0.0025381 k( 265) = ( 0.0478723 0.6434893 0.8662055), wk = 0.0025381 k( 266) = ( 0.0531915 0.6289647 0.8816735), wk = 0.0025381 k( 267) = ( 0.0585106 0.6144401 0.8971415), wk = 0.0025381 k( 268) = ( 0.0638298 0.5999154 0.9126094), wk = 0.0025381 k( 269) = ( 0.0691489 0.5853908 0.9280774), wk = 0.0025381 k( 270) = ( 0.0744681 0.5708662 0.9435453), wk = 0.0025381 k( 271) = ( 0.0797872 0.5563416 0.9590133), wk = 0.0025381 k( 272) = ( 0.0851064 0.5418170 0.9744812), wk = 0.0025381 k( 273) = ( 0.0904255 0.5272924 0.9899492), wk = 0.0025381 k( 274) = ( 0.0957447 0.5127678 1.0054171), wk = 0.0025381 k( 275) = ( 0.1010638 0.4982432 1.0208851), wk = 0.0025381 k( 276) = ( 0.1063830 0.4837186 1.0363531), wk = 0.0025381 k( 277) = ( 0.1117021 0.4691939 1.0518210), wk = 0.0025381 k( 278) = ( 0.1170213 0.4546693 1.0672890), wk = 0.0025381 k( 279) = ( 0.1223404 0.4401447 1.0827569), wk = 0.0025381 k( 280) = ( 0.1276596 0.4256201 1.0982249), wk = 0.0025381 k( 281) = ( 0.1329787 0.4110955 1.1136928), wk = 0.0025381 k( 282) = ( 0.1382979 0.3965709 1.1291608), wk = 0.0025381 k( 283) = ( 0.1436170 0.3820463 1.1446287), wk = 0.0025381 k( 284) = ( 0.1489362 0.3675217 1.1600967), wk = 0.0025381 k( 285) = ( 0.1542553 0.3529971 1.1755647), wk = 0.0025381 k( 286) = ( 0.1595745 0.3384724 1.1910326), wk = 0.0025381 k( 287) = ( 0.1648936 0.3239478 1.2065006), wk = 0.0025381 k( 288) = ( 0.1702128 0.3094232 1.2219685), wk = 0.0025381 k( 289) = ( 0.1755319 0.2948986 1.2374365), wk = 0.0025381 k( 290) = ( 0.1808511 0.2803740 1.2529044), wk = 0.0025381 k( 291) = ( 0.1861702 0.2658494 1.2683724), wk = 0.0025381 k( 292) = ( 0.1914894 0.2513248 1.2838403), wk = 0.0025381 k( 293) = ( 0.1968085 0.2368002 1.2993083), wk = 0.0025381 k( 294) = ( 0.2021277 0.2222756 1.3147763), wk = 0.0025381 k( 295) = ( 0.2074468 0.2077510 1.3302442), wk = 0.0025381 k( 296) = ( 0.2127660 0.1932263 1.3457122), wk = 0.0025381 k( 297) = ( 0.2180851 0.1787017 1.3611801), wk = 0.0025381 k( 298) = ( 0.2234043 0.1641771 1.3766481), wk = 0.0025381 k( 299) = ( 0.2287234 0.1496525 1.3921160), wk = 0.0025381 k( 300) = ( 0.2340425 0.1351279 1.4075840), wk = 0.0025381 k( 301) = ( 0.2393617 0.1206033 1.4230519), wk = 0.0025381 k( 302) = ( 0.2446809 0.1060787 1.4385199), wk = 0.0025381 k( 303) = ( 0.2500000 0.0915541 1.4539879), wk = 0.0025381 k( 304) = ( 0.2500000 0.0915541 1.4539879), wk = 0.0025381 k( 305) = ( 0.2692308 0.0985967 1.4464878), wk = 0.0025381 k( 306) = ( 0.2884615 0.1056393 1.4389878), wk = 0.0025381 k( 307) = ( 0.3076923 0.1126819 1.4314878), wk = 0.0025381 k( 308) = ( 0.3269231 0.1197246 1.4239878), wk = 0.0025381 k( 309) = ( 0.3461538 0.1267672 1.4164877), wk = 0.0025381 k( 310) = ( 0.3653846 0.1338098 1.4089877), wk = 0.0025381 k( 311) = ( 0.3846154 0.1408524 1.4014877), wk = 0.0025381 k( 312) = ( 0.4038462 0.1478950 1.3939877), wk = 0.0025381 k( 313) = ( 0.4230769 0.1549377 1.3864876), wk = 0.0025381 k( 314) = ( 0.4423077 0.1619803 1.3789876), wk = 0.0025381 k( 315) = ( 0.4615385 0.1690229 1.3714876), wk = 0.0025381 k( 316) = ( 0.4807692 0.1760655 1.3639876), wk = 0.0025381 k( 317) = ( 0.5000000 0.1831081 1.3564875), wk = 0.0025381 k( 318) = ( 0.5000000 0.1831081 1.3564875), wk = 0.0025381 k( 319) = ( 0.5000000 0.1831081 1.3346087), wk = 0.0025381 k( 320) = ( 0.5000000 0.1831081 1.3127299), wk = 0.0025381 k( 321) = ( 0.5000000 0.1831081 1.2908510), wk = 0.0025381 k( 322) = ( 0.5000000 0.1831081 1.2689722), wk = 0.0025381 k( 323) = ( 0.5000000 0.1831081 1.2470934), wk = 0.0025381 k( 324) = ( 0.5000000 0.1831081 1.2252145), wk = 0.0025381 k( 325) = ( 0.5000000 0.1831081 1.2033357), wk = 0.0025381 k( 326) = ( 0.5000000 0.1831081 1.1814569), wk = 0.0025381 k( 327) = ( 0.5000000 0.1831081 1.1595781), wk = 0.0025381 k( 328) = ( 0.5000000 0.1831081 1.1376992), wk = 0.0025381 k( 329) = ( 0.5000000 0.1831081 1.1158204), wk = 0.0025381 k( 330) = ( 0.5000000 0.1831081 1.0939416), wk = 0.0025381 k( 331) = ( 0.5000000 0.1831081 1.0720627), wk = 0.0025381 k( 332) = ( 0.5000000 0.1831081 1.0501839), wk = 0.0025381 k( 333) = ( 0.5000000 0.1831081 1.0283051), wk = 0.0025381 k( 334) = ( 0.5000000 0.1831081 1.0064262), wk = 0.0025381 k( 335) = ( 0.5000000 0.1831081 0.9845474), wk = 0.0025381 k( 336) = ( 0.5000000 0.1831081 0.9626686), wk = 0.0025381 k( 337) = ( 0.5000000 0.1831081 0.9407897), wk = 0.0025381 k( 338) = ( 0.5000000 0.1831081 0.9189109), wk = 0.0025381 k( 339) = ( 0.5000000 0.1831081 0.8970321), wk = 0.0025381 k( 340) = ( 0.5000000 0.1831081 0.8751533), wk = 0.0025381 k( 341) = ( 0.5000000 0.1831081 0.8532744), wk = 0.0025381 k( 342) = ( 0.5000000 0.1831081 0.8313956), wk = 0.0025381 k( 343) = ( 0.5000000 0.1831081 0.8095168), wk = 0.0025381 k( 344) = ( 0.5000000 0.1831081 0.7876379), wk = 0.0025381 k( 345) = ( 0.5000000 0.1831081 0.7657591), wk = 0.0025381 k( 346) = ( 0.5000000 0.1831081 0.7438803), wk = 0.0025381 k( 347) = ( 0.5000000 0.1831081 0.7220014), wk = 0.0025381 k( 348) = ( 0.5000000 0.1831081 0.7001226), wk = 0.0025381 k( 349) = ( 0.5000000 0.1831081 0.6782438), wk = 0.0025381 k( 350) = ( 0.5000000 0.1831081 0.6563649), wk = 0.0025381 k( 351) = ( 0.5000000 0.1831081 0.6344861), wk = 0.0025381 k( 352) = ( 0.5000000 0.1831081 0.6126073), wk = 0.0025381 k( 353) = ( 0.5000000 0.1831081 0.5907284), wk = 0.0025381 k( 354) = ( 0.5000000 0.1831081 0.5688496), wk = 0.0025381 k( 355) = ( 0.5000000 0.1831081 0.5469708), wk = 0.0025381 k( 356) = ( 0.5000000 0.1831081 0.5250920), wk = 0.0025381 k( 357) = ( 0.5000000 0.1831081 0.5032131), wk = 0.0025381 k( 358) = ( 0.5000000 0.1831081 0.4813343), wk = 0.0025381 k( 359) = ( 0.5000000 0.1831081 0.4594555), wk = 0.0025381 k( 360) = ( 0.5000000 0.1831081 0.4375766), wk = 0.0025381 k( 361) = ( 0.5000000 0.1831081 0.4156978), wk = 0.0025381 k( 362) = ( 0.5000000 0.1831081 0.3938190), wk = 0.0025381 k( 363) = ( 0.5000000 0.1831081 0.3719401), wk = 0.0025381 k( 364) = ( 0.5000000 0.1831081 0.3500613), wk = 0.0025381 k( 365) = ( 0.5000000 0.1831081 0.3281825), wk = 0.0025381 k( 366) = ( 0.5000000 0.1831081 0.3063036), wk = 0.0025381 k( 367) = ( 0.5000000 0.1831081 0.2844248), wk = 0.0025381 k( 368) = ( 0.5000000 0.1831081 0.2625460), wk = 0.0025381 k( 369) = ( 0.5000000 0.1831081 0.2406672), wk = 0.0025381 k( 370) = ( 0.5000000 0.1831081 0.2187883), wk = 0.0025381 k( 371) = ( 0.5000000 0.1831081 0.1969095), wk = 0.0025381 k( 372) = ( 0.5000000 0.1831081 0.1750307), wk = 0.0025381 k( 373) = ( 0.5000000 0.1831081 0.1531518), wk = 0.0025381 k( 374) = ( 0.5000000 0.1831081 0.1312730), wk = 0.0025381 k( 375) = ( 0.5000000 0.1831081 0.1093941), wk = 0.0025381 k( 376) = ( 0.5000000 0.1831081 0.0875153), wk = 0.0025381 k( 377) = ( 0.5000000 0.1831081 0.0656365), wk = 0.0025381 k( 378) = ( 0.5000000 0.1831081 0.0437576), wk = 0.0025381 k( 379) = ( 0.5000000 0.1831081 0.0218788), wk = 0.0025381 k( 380) = ( 0.5000000 0.1831081 -0.0000000), wk = 0.0025381 k( 381) = ( 0.0000000 0.0000000 1.4539879), wk = 0.0025381 k( 382) = ( 0.0192308 0.0070426 1.4539879), wk = 0.0025381 k( 383) = ( 0.0384615 0.0140852 1.4539879), wk = 0.0025381 k( 384) = ( 0.0576923 0.0211279 1.4539879), wk = 0.0025381 k( 385) = ( 0.0769231 0.0281705 1.4539879), wk = 0.0025381 k( 386) = ( 0.0961538 0.0352131 1.4539879), wk = 0.0025381 k( 387) = ( 0.1153846 0.0422557 1.4539879), wk = 0.0025381 k( 388) = ( 0.1346154 0.0492983 1.4539879), wk = 0.0025381 k( 389) = ( 0.1538461 0.0563410 1.4539879), wk = 0.0025381 k( 390) = ( 0.1730769 0.0633836 1.4539879), wk = 0.0025381 k( 391) = ( 0.1923077 0.0704262 1.4539879), wk = 0.0025381 k( 392) = ( 0.2115385 0.0774688 1.4539879), wk = 0.0025381 k( 393) = ( 0.2307692 0.0845114 1.4539879), wk = 0.0025381 k( 394) = ( 0.2500000 0.0915541 1.4539879), wk = 0.0025381 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 2) = ( 0.0000000 0.0000000 0.0074627), wk = 0.0025381 k( 3) = ( 0.0000000 0.0000000 0.0149254), wk = 0.0025381 k( 4) = ( 0.0000000 0.0000000 0.0223881), wk = 0.0025381 k( 5) = ( 0.0000000 0.0000000 0.0298507), wk = 0.0025381 k( 6) = ( 0.0000000 0.0000000 0.0373134), wk = 0.0025381 k( 7) = ( 0.0000000 0.0000000 0.0447761), wk = 0.0025381 k( 8) = ( 0.0000000 0.0000000 0.0522388), wk = 0.0025381 k( 9) = ( 0.0000000 0.0000000 0.0597015), wk = 0.0025381 k( 10) = ( 0.0000000 0.0000000 0.0671642), wk = 0.0025381 k( 11) = ( 0.0000000 0.0000000 0.0746269), wk = 0.0025381 k( 12) = ( 0.0000000 0.0000000 0.0820895), wk = 0.0025381 k( 13) = ( 0.0000000 0.0000000 0.0895522), wk = 0.0025381 k( 14) = ( 0.0000000 0.0000000 0.0970149), wk = 0.0025381 k( 15) = ( 0.0000000 0.0000000 0.1044776), wk = 0.0025381 k( 16) = ( 0.0000000 0.0000000 0.1119403), wk = 0.0025381 k( 17) = ( 0.0000000 0.0000000 0.1194030), wk = 0.0025381 k( 18) = ( 0.0000000 0.0000000 0.1268657), wk = 0.0025381 k( 19) = ( 0.0000000 0.0000000 0.1343284), wk = 0.0025381 k( 20) = ( 0.0000000 0.0000000 0.1417910), wk = 0.0025381 k( 21) = ( 0.0000000 0.0000000 0.1492537), wk = 0.0025381 k( 22) = ( 0.0000000 0.0000000 0.1567164), wk = 0.0025381 k( 23) = ( 0.0000000 0.0000000 0.1641791), wk = 0.0025381 k( 24) = ( 0.0000000 0.0000000 0.1716418), wk = 0.0025381 k( 25) = ( 0.0000000 0.0000000 0.1791045), wk = 0.0025381 k( 26) = ( 0.0000000 0.0000000 0.1865672), wk = 0.0025381 k( 27) = ( 0.0000000 0.0000000 0.1940299), wk = 0.0025381 k( 28) = ( 0.0000000 0.0000000 0.2014925), wk = 0.0025381 k( 29) = ( 0.0000000 0.0000000 0.2089552), wk = 0.0025381 k( 30) = ( 0.0000000 0.0000000 0.2164179), wk = 0.0025381 k( 31) = ( 0.0000000 0.0000000 0.2238806), wk = 0.0025381 k( 32) = ( 0.0000000 0.0000000 0.2313433), wk = 0.0025381 k( 33) = ( 0.0000000 0.0000000 0.2388060), wk = 0.0025381 k( 34) = ( 0.0000000 0.0000000 0.2462687), wk = 0.0025381 k( 35) = ( 0.0000000 0.0000000 0.2537313), wk = 0.0025381 k( 36) = ( 0.0000000 0.0000000 0.2611940), wk = 0.0025381 k( 37) = ( 0.0000000 0.0000000 0.2686567), wk = 0.0025381 k( 38) = ( 0.0000000 0.0000000 0.2761194), wk = 0.0025381 k( 39) = ( 0.0000000 0.0000000 0.2835821), wk = 0.0025381 k( 40) = ( 0.0000000 0.0000000 0.2910448), wk = 0.0025381 k( 41) = ( 0.0000000 0.0000000 0.2985075), wk = 0.0025381 k( 42) = ( 0.0000000 0.0000000 0.3059701), wk = 0.0025381 k( 43) = ( 0.0000000 0.0000000 0.3134328), wk = 0.0025381 k( 44) = ( 0.0000000 0.0000000 0.3208955), wk = 0.0025381 k( 45) = ( 0.0000000 0.0000000 0.3283582), wk = 0.0025381 k( 46) = ( 0.0000000 0.0000000 0.3358209), wk = 0.0025381 k( 47) = ( 0.0000000 0.0000000 0.3432836), wk = 0.0025381 k( 48) = ( 0.0000000 0.0000000 0.3507463), wk = 0.0025381 k( 49) = ( 0.0000000 0.0000000 0.3582090), wk = 0.0025381 k( 50) = ( 0.0000000 0.0000000 0.3656716), wk = 0.0025381 k( 51) = ( 0.0000000 0.0000000 0.3731343), wk = 0.0025381 k( 52) = ( 0.0000000 0.0000000 0.3805970), wk = 0.0025381 k( 53) = ( 0.0000000 0.0000000 0.3880597), wk = 0.0025381 k( 54) = ( 0.0000000 0.0000000 0.3955224), wk = 0.0025381 k( 55) = ( 0.0000000 0.0000000 0.4029851), wk = 0.0025381 k( 56) = ( 0.0000000 0.0000000 0.4104478), wk = 0.0025381 k( 57) = ( 0.0000000 0.0000000 0.4179104), wk = 0.0025381 k( 58) = ( 0.0000000 0.0000000 0.4253731), wk = 0.0025381 k( 59) = ( 0.0000000 0.0000000 0.4328358), wk = 0.0025381 k( 60) = ( 0.0000000 0.0000000 0.4402985), wk = 0.0025381 k( 61) = ( 0.0000000 0.0000000 0.4477612), wk = 0.0025381 k( 62) = ( 0.0000000 0.0000000 0.4552239), wk = 0.0025381 k( 63) = ( 0.0000000 0.0000000 0.4626866), wk = 0.0025381 k( 64) = ( 0.0000000 0.0000000 0.4701493), wk = 0.0025381 k( 65) = ( 0.0000000 0.0000000 0.4776119), wk = 0.0025381 k( 66) = ( 0.0000000 0.0000000 0.4850746), wk = 0.0025381 k( 67) = ( 0.0000000 0.0000000 0.4925373), wk = 0.0025381 k( 68) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025381 k( 69) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025381 k( 70) = ( -0.0067057 0.0067057 0.5000000), wk = 0.0025381 k( 71) = ( -0.0134114 0.0134114 0.5000000), wk = 0.0025381 k( 72) = ( -0.0201172 0.0201172 0.5000000), wk = 0.0025381 k( 73) = ( -0.0268229 0.0268229 0.5000000), wk = 0.0025381 k( 74) = ( -0.0335286 0.0335286 0.5000000), wk = 0.0025381 k( 75) = ( -0.0335286 0.0335286 0.5000000), wk = 0.0025381 k( 76) = ( -0.0388294 0.0388294 0.4946992), wk = 0.0025381 k( 77) = ( -0.0441302 0.0441302 0.4893984), wk = 0.0025381 k( 78) = ( -0.0494310 0.0494310 0.4840976), wk = 0.0025381 k( 79) = ( -0.0547318 0.0547318 0.4787967), wk = 0.0025381 k( 80) = ( -0.0600326 0.0600327 0.4734959), wk = 0.0025381 k( 81) = ( -0.0653335 0.0653335 0.4681951), wk = 0.0025381 k( 82) = ( -0.0706343 0.0706343 0.4628943), wk = 0.0025381 k( 83) = ( -0.0759351 0.0759351 0.4575935), wk = 0.0025381 k( 84) = ( -0.0812359 0.0812359 0.4522927), wk = 0.0025381 k( 85) = ( -0.0865367 0.0865367 0.4469919), wk = 0.0025381 k( 86) = ( -0.0918375 0.0918375 0.4416911), wk = 0.0025381 k( 87) = ( -0.0971383 0.0971383 0.4363903), wk = 0.0025381 k( 88) = ( -0.1024391 0.1024391 0.4310894), wk = 0.0025381 k( 89) = ( -0.1077400 0.1077399 0.4257886), wk = 0.0025381 k( 90) = ( -0.1130408 0.1130408 0.4204878), wk = 0.0025381 k( 91) = ( -0.1183416 0.1183416 0.4151870), wk = 0.0025381 k( 92) = ( -0.1236424 0.1236424 0.4098862), wk = 0.0025381 k( 93) = ( -0.1289432 0.1289432 0.4045854), wk = 0.0025381 k( 94) = ( -0.1342440 0.1342440 0.3992846), wk = 0.0025381 k( 95) = ( -0.1395448 0.1395448 0.3939838), wk = 0.0025381 k( 96) = ( -0.1448456 0.1448456 0.3886830), wk = 0.0025381 k( 97) = ( -0.1501464 0.1501464 0.3833821), wk = 0.0025381 k( 98) = ( -0.1554473 0.1554473 0.3780813), wk = 0.0025381 k( 99) = ( -0.1607481 0.1607481 0.3727805), wk = 0.0025381 k( 100) = ( -0.1660489 0.1660489 0.3674797), wk = 0.0025381 k( 101) = ( -0.1713497 0.1713497 0.3621789), wk = 0.0025381 k( 102) = ( -0.1766505 0.1766505 0.3568781), wk = 0.0025381 k( 103) = ( -0.1819513 0.1819513 0.3515773), wk = 0.0025381 k( 104) = ( -0.1872521 0.1872521 0.3462765), wk = 0.0025381 k( 105) = ( -0.1925529 0.1925529 0.3409757), wk = 0.0025381 k( 106) = ( -0.1978537 0.1978538 0.3356748), wk = 0.0025381 k( 107) = ( -0.2031546 0.2031546 0.3303740), wk = 0.0025381 k( 108) = ( -0.2084554 0.2084554 0.3250732), wk = 0.0025381 k( 109) = ( -0.2137562 0.2137562 0.3197724), wk = 0.0025381 k( 110) = ( -0.2190570 0.2190570 0.3144716), wk = 0.0025381 k( 111) = ( -0.2243578 0.2243578 0.3091708), wk = 0.0025381 k( 112) = ( -0.2296586 0.2296586 0.3038700), wk = 0.0025381 k( 113) = ( -0.2349594 0.2349594 0.2985692), wk = 0.0025381 k( 114) = ( -0.2402602 0.2402602 0.2932684), wk = 0.0025381 k( 115) = ( -0.2455611 0.2455611 0.2879675), wk = 0.0025381 k( 116) = ( -0.2508619 0.2508619 0.2826667), wk = 0.0025381 k( 117) = ( -0.2561627 0.2561627 0.2773659), wk = 0.0025381 k( 118) = ( -0.2614635 0.2614635 0.2720651), wk = 0.0025381 k( 119) = ( -0.2667643 0.2667643 0.2667643), wk = 0.0025381 k( 120) = ( -0.2667643 0.2667643 0.2667643), wk = 0.0025381 k( 121) = ( -0.2614290 0.2614290 0.2614290), wk = 0.0025381 k( 122) = ( -0.2560937 0.2560937 0.2560937), wk = 0.0025381 k( 123) = ( -0.2507584 0.2507584 0.2507584), wk = 0.0025381 k( 124) = ( -0.2454232 0.2454232 0.2454231), wk = 0.0025381 k( 125) = ( -0.2400879 0.2400879 0.2400879), wk = 0.0025381 k( 126) = ( -0.2347526 0.2347526 0.2347526), wk = 0.0025381 k( 127) = ( -0.2294173 0.2294173 0.2294173), wk = 0.0025381 k( 128) = ( -0.2240820 0.2240820 0.2240820), wk = 0.0025381 k( 129) = ( -0.2187467 0.2187467 0.2187467), wk = 0.0025381 k( 130) = ( -0.2134114 0.2134114 0.2134114), wk = 0.0025381 k( 131) = ( -0.2080761 0.2080762 0.2080762), wk = 0.0025381 k( 132) = ( -0.2027409 0.2027409 0.2027409), wk = 0.0025381 k( 133) = ( -0.1974056 0.1974056 0.1974056), wk = 0.0025381 k( 134) = ( -0.1920703 0.1920703 0.1920703), wk = 0.0025381 k( 135) = ( -0.1867350 0.1867350 0.1867350), wk = 0.0025381 k( 136) = ( -0.1813997 0.1813997 0.1813997), wk = 0.0025381 k( 137) = ( -0.1760644 0.1760644 0.1760644), wk = 0.0025381 k( 138) = ( -0.1707291 0.1707291 0.1707292), wk = 0.0025381 k( 139) = ( -0.1653939 0.1653939 0.1653939), wk = 0.0025381 k( 140) = ( -0.1600586 0.1600586 0.1600586), wk = 0.0025381 k( 141) = ( -0.1547233 0.1547233 0.1547233), wk = 0.0025381 k( 142) = ( -0.1493880 0.1493880 0.1493880), wk = 0.0025381 k( 143) = ( -0.1440527 0.1440527 0.1440527), wk = 0.0025381 k( 144) = ( -0.1387174 0.1387174 0.1387174), wk = 0.0025381 k( 145) = ( -0.1333822 0.1333822 0.1333822), wk = 0.0025381 k( 146) = ( -0.1280469 0.1280469 0.1280469), wk = 0.0025381 k( 147) = ( -0.1227116 0.1227116 0.1227116), wk = 0.0025381 k( 148) = ( -0.1173763 0.1173763 0.1173763), wk = 0.0025381 k( 149) = ( -0.1120410 0.1120410 0.1120410), wk = 0.0025381 k( 150) = ( -0.1067057 0.1067057 0.1067057), wk = 0.0025381 k( 151) = ( -0.1013704 0.1013704 0.1013704), wk = 0.0025381 k( 152) = ( -0.0960351 0.0960351 0.0960352), wk = 0.0025381 k( 153) = ( -0.0906999 0.0906999 0.0906999), wk = 0.0025381 k( 154) = ( -0.0853646 0.0853646 0.0853646), wk = 0.0025381 k( 155) = ( -0.0800293 0.0800293 0.0800293), wk = 0.0025381 k( 156) = ( -0.0746940 0.0746940 0.0746940), wk = 0.0025381 k( 157) = ( -0.0693587 0.0693587 0.0693587), wk = 0.0025381 k( 158) = ( -0.0640234 0.0640234 0.0640234), wk = 0.0025381 k( 159) = ( -0.0586882 0.0586882 0.0586882), wk = 0.0025381 k( 160) = ( -0.0533529 0.0533529 0.0533529), wk = 0.0025381 k( 161) = ( -0.0480176 0.0480176 0.0480176), wk = 0.0025381 k( 162) = ( -0.0426823 0.0426823 0.0426823), wk = 0.0025381 k( 163) = ( -0.0373470 0.0373470 0.0373470), wk = 0.0025381 k( 164) = ( -0.0320117 0.0320117 0.0320117), wk = 0.0025381 k( 165) = ( -0.0266764 0.0266764 0.0266764), wk = 0.0025381 k( 166) = ( -0.0213411 0.0213411 0.0213411), wk = 0.0025381 k( 167) = ( -0.0160059 0.0160059 0.0160059), wk = 0.0025381 k( 168) = ( -0.0106706 0.0106706 0.0106706), wk = 0.0025381 k( 169) = ( -0.0053353 0.0053353 0.0053353), wk = 0.0025381 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 172) = ( 0.0200000 0.0200000 -0.0200000), wk = 0.0025381 k( 173) = ( 0.0400000 0.0400000 -0.0400000), wk = 0.0025381 k( 174) = ( 0.0600000 0.0600000 -0.0600000), wk = 0.0025381 k( 175) = ( 0.0800000 0.0800000 -0.0800000), wk = 0.0025381 k( 176) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0025381 k( 177) = ( 0.1200000 0.1200000 -0.1200000), wk = 0.0025381 k( 178) = ( 0.1400000 0.1400000 -0.1400000), wk = 0.0025381 k( 179) = ( 0.1600000 0.1600000 -0.1600000), wk = 0.0025381 k( 180) = ( 0.1800000 0.1800000 -0.1800000), wk = 0.0025381 k( 181) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0025381 k( 182) = ( 0.2200000 0.2200000 -0.2200000), wk = 0.0025381 k( 183) = ( 0.2400000 0.2400000 -0.2400000), wk = 0.0025381 k( 184) = ( 0.2600000 0.2600000 -0.2600000), wk = 0.0025381 k( 185) = ( 0.2800000 0.2800000 -0.2800000), wk = 0.0025381 k( 186) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0025381 k( 187) = ( 0.3200000 0.3200000 -0.3200000), wk = 0.0025381 k( 188) = ( 0.3400000 0.3400000 -0.3400000), wk = 0.0025381 k( 189) = ( 0.3600000 0.3600000 -0.3600000), wk = 0.0025381 k( 190) = ( 0.3800000 0.3800000 -0.3800000), wk = 0.0025381 k( 191) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0025381 k( 192) = ( 0.4200000 0.4200000 -0.4200000), wk = 0.0025381 k( 193) = ( 0.4400000 0.4400000 -0.4400000), wk = 0.0025381 k( 194) = ( 0.4600000 0.4600000 -0.4600000), wk = 0.0025381 k( 195) = ( 0.4800000 0.4800000 -0.4800000), wk = 0.0025381 k( 196) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025381 k( 197) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025381 k( 198) = ( 0.4946992 0.5053008 -0.4946992), wk = 0.0025381 k( 199) = ( 0.4893984 0.5106016 -0.4893984), wk = 0.0025381 k( 200) = ( 0.4840976 0.5159024 -0.4840976), wk = 0.0025381 k( 201) = ( 0.4787967 0.5212033 -0.4787968), wk = 0.0025381 k( 202) = ( 0.4734959 0.5265041 -0.4734959), wk = 0.0025381 k( 203) = ( 0.4681951 0.5318049 -0.4681951), wk = 0.0025381 k( 204) = ( 0.4628943 0.5371057 -0.4628943), wk = 0.0025381 k( 205) = ( 0.4575935 0.5424065 -0.4575935), wk = 0.0025381 k( 206) = ( 0.4522927 0.5477073 -0.4522927), wk = 0.0025381 k( 207) = ( 0.4469919 0.5530081 -0.4469919), wk = 0.0025381 k( 208) = ( 0.4416911 0.5583089 -0.4416911), wk = 0.0025381 k( 209) = ( 0.4363903 0.5636097 -0.4363903), wk = 0.0025381 k( 210) = ( 0.4310894 0.5689106 -0.4310894), wk = 0.0025381 k( 211) = ( 0.4257886 0.5742114 -0.4257886), wk = 0.0025381 k( 212) = ( 0.4204878 0.5795122 -0.4204878), wk = 0.0025381 k( 213) = ( 0.4151870 0.5848130 -0.4151870), wk = 0.0025381 k( 214) = ( 0.4098862 0.5901138 -0.4098862), wk = 0.0025381 k( 215) = ( 0.4045854 0.5954146 -0.4045854), wk = 0.0025381 k( 216) = ( 0.3992846 0.6007154 -0.3992846), wk = 0.0025381 k( 217) = ( 0.3939838 0.6060162 -0.3939838), wk = 0.0025381 k( 218) = ( 0.3886830 0.6113170 -0.3886830), wk = 0.0025381 k( 219) = ( 0.3833821 0.6166179 -0.3833821), wk = 0.0025381 k( 220) = ( 0.3780813 0.6219187 -0.3780813), wk = 0.0025381 k( 221) = ( 0.3727805 0.6272195 -0.3727805), wk = 0.0025381 k( 222) = ( 0.3674797 0.6325203 -0.3674797), wk = 0.0025381 k( 223) = ( 0.3621789 0.6378211 -0.3621789), wk = 0.0025381 k( 224) = ( 0.3568781 0.6431219 -0.3568781), wk = 0.0025381 k( 225) = ( 0.3515773 0.6484227 -0.3515773), wk = 0.0025381 k( 226) = ( 0.3462765 0.6537235 -0.3462765), wk = 0.0025381 k( 227) = ( 0.3409757 0.6590243 -0.3409757), wk = 0.0025381 k( 228) = ( 0.3356748 0.6643252 -0.3356748), wk = 0.0025381 k( 229) = ( 0.3303740 0.6696260 -0.3303740), wk = 0.0025381 k( 230) = ( 0.3250732 0.6749268 -0.3250732), wk = 0.0025381 k( 231) = ( 0.3197724 0.6802276 -0.3197724), wk = 0.0025381 k( 232) = ( 0.3144716 0.6855284 -0.3144716), wk = 0.0025381 k( 233) = ( 0.3091708 0.6908292 -0.3091708), wk = 0.0025381 k( 234) = ( 0.3038700 0.6961300 -0.3038700), wk = 0.0025381 k( 235) = ( 0.2985692 0.7014308 -0.2985692), wk = 0.0025381 k( 236) = ( 0.2932684 0.7067317 -0.2932684), wk = 0.0025381 k( 237) = ( 0.2879675 0.7120325 -0.2879675), wk = 0.0025381 k( 238) = ( 0.2826667 0.7173333 -0.2826667), wk = 0.0025381 k( 239) = ( 0.2773659 0.7226341 -0.2773659), wk = 0.0025381 k( 240) = ( 0.2720651 0.7279349 -0.2720651), wk = 0.0025381 k( 241) = ( 0.2667643 0.7332357 -0.2667643), wk = 0.0025381 k( 242) = ( 0.2667643 0.7332357 -0.2667643), wk = 0.0025381 k( 243) = ( 0.2462440 0.7152945 -0.2462440), wk = 0.0025381 k( 244) = ( 0.2257236 0.6973533 -0.2257236), wk = 0.0025381 k( 245) = ( 0.2052033 0.6794121 -0.2052033), wk = 0.0025381 k( 246) = ( 0.1846830 0.6614709 -0.1846830), wk = 0.0025381 k( 247) = ( 0.1641626 0.6435297 -0.1641626), wk = 0.0025381 k( 248) = ( 0.1436423 0.6255885 -0.1436423), wk = 0.0025381 k( 249) = ( 0.1231220 0.6076473 -0.1231220), wk = 0.0025381 k( 250) = ( 0.1026017 0.5897060 -0.1026017), wk = 0.0025381 k( 251) = ( 0.0820813 0.5717648 -0.0820813), wk = 0.0025381 k( 252) = ( 0.0615610 0.5538236 -0.0615610), wk = 0.0025381 k( 253) = ( 0.0410407 0.5358824 -0.0410407), wk = 0.0025381 k( 254) = ( 0.0205203 0.5179412 -0.0205203), wk = 0.0025381 k( 255) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025381 k( 256) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025381 k( 257) = ( 0.0053191 0.4946809 0.0053191), wk = 0.0025381 k( 258) = ( 0.0106383 0.4893617 0.0106383), wk = 0.0025381 k( 259) = ( 0.0159575 0.4840426 0.0159574), wk = 0.0025381 k( 260) = ( 0.0212766 0.4787234 0.0212766), wk = 0.0025381 k( 261) = ( 0.0265957 0.4734043 0.0265957), wk = 0.0025381 k( 262) = ( 0.0319149 0.4680851 0.0319149), wk = 0.0025381 k( 263) = ( 0.0372340 0.4627660 0.0372340), wk = 0.0025381 k( 264) = ( 0.0425532 0.4574468 0.0425532), wk = 0.0025381 k( 265) = ( 0.0478723 0.4521277 0.0478723), wk = 0.0025381 k( 266) = ( 0.0531915 0.4468085 0.0531915), wk = 0.0025381 k( 267) = ( 0.0585106 0.4414894 0.0585106), wk = 0.0025381 k( 268) = ( 0.0638298 0.4361702 0.0638298), wk = 0.0025381 k( 269) = ( 0.0691489 0.4308511 0.0691489), wk = 0.0025381 k( 270) = ( 0.0744681 0.4255319 0.0744681), wk = 0.0025381 k( 271) = ( 0.0797872 0.4202128 0.0797872), wk = 0.0025381 k( 272) = ( 0.0851064 0.4148936 0.0851064), wk = 0.0025381 k( 273) = ( 0.0904255 0.4095745 0.0904255), wk = 0.0025381 k( 274) = ( 0.0957447 0.4042553 0.0957447), wk = 0.0025381 k( 275) = ( 0.1010638 0.3989362 0.1010638), wk = 0.0025381 k( 276) = ( 0.1063830 0.3936170 0.1063830), wk = 0.0025381 k( 277) = ( 0.1117021 0.3882979 0.1117021), wk = 0.0025381 k( 278) = ( 0.1170213 0.3829787 0.1170213), wk = 0.0025381 k( 279) = ( 0.1223404 0.3776596 0.1223404), wk = 0.0025381 k( 280) = ( 0.1276596 0.3723404 0.1276596), wk = 0.0025381 k( 281) = ( 0.1329787 0.3670213 0.1329787), wk = 0.0025381 k( 282) = ( 0.1382979 0.3617021 0.1382979), wk = 0.0025381 k( 283) = ( 0.1436170 0.3563830 0.1436170), wk = 0.0025381 k( 284) = ( 0.1489362 0.3510638 0.1489362), wk = 0.0025381 k( 285) = ( 0.1542553 0.3457447 0.1542553), wk = 0.0025381 k( 286) = ( 0.1595745 0.3404255 0.1595745), wk = 0.0025381 k( 287) = ( 0.1648936 0.3351064 0.1648936), wk = 0.0025381 k( 288) = ( 0.1702128 0.3297872 0.1702128), wk = 0.0025381 k( 289) = ( 0.1755319 0.3244681 0.1755319), wk = 0.0025381 k( 290) = ( 0.1808511 0.3191489 0.1808511), wk = 0.0025381 k( 291) = ( 0.1861702 0.3138298 0.1861702), wk = 0.0025381 k( 292) = ( 0.1914894 0.3085106 0.1914894), wk = 0.0025381 k( 293) = ( 0.1968085 0.3031915 0.1968085), wk = 0.0025381 k( 294) = ( 0.2021277 0.2978723 0.2021277), wk = 0.0025381 k( 295) = ( 0.2074468 0.2925532 0.2074468), wk = 0.0025381 k( 296) = ( 0.2127660 0.2872340 0.2127660), wk = 0.0025381 k( 297) = ( 0.2180851 0.2819149 0.2180851), wk = 0.0025381 k( 298) = ( 0.2234043 0.2765957 0.2234043), wk = 0.0025381 k( 299) = ( 0.2287234 0.2712766 0.2287234), wk = 0.0025381 k( 300) = ( 0.2340425 0.2659575 0.2340425), wk = 0.0025381 k( 301) = ( 0.2393617 0.2606383 0.2393617), wk = 0.0025381 k( 302) = ( 0.2446809 0.2553192 0.2446809), wk = 0.0025381 k( 303) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025381 k( 304) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025381 k( 305) = ( 0.2692308 0.2692308 0.2281901), wk = 0.0025381 k( 306) = ( 0.2884615 0.2884615 0.2063802), wk = 0.0025381 k( 307) = ( 0.3076923 0.3076923 0.1845703), wk = 0.0025381 k( 308) = ( 0.3269231 0.3269231 0.1627604), wk = 0.0025381 k( 309) = ( 0.3461538 0.3461538 0.1409505), wk = 0.0025381 k( 310) = ( 0.3653846 0.3653846 0.1191406), wk = 0.0025381 k( 311) = ( 0.3846154 0.3846154 0.0973308), wk = 0.0025381 k( 312) = ( 0.4038462 0.4038462 0.0755209), wk = 0.0025381 k( 313) = ( 0.4230769 0.4230769 0.0537110), wk = 0.0025381 k( 314) = ( 0.4423077 0.4423077 0.0319011), wk = 0.0025381 k( 315) = ( 0.4615385 0.4615385 0.0100912), wk = 0.0025381 k( 316) = ( 0.4807692 0.4807692 -0.0117187), wk = 0.0025381 k( 317) = ( 0.5000000 0.5000000 -0.0335286), wk = 0.0025381 k( 318) = ( 0.5000000 0.5000000 -0.0335286), wk = 0.0025381 k( 319) = ( 0.5000000 0.5000000 -0.0410523), wk = 0.0025381 k( 320) = ( 0.5000000 0.5000000 -0.0485761), wk = 0.0025381 k( 321) = ( 0.5000000 0.5000000 -0.0560998), wk = 0.0025381 k( 322) = ( 0.5000000 0.5000000 -0.0636235), wk = 0.0025381 k( 323) = ( 0.5000000 0.5000000 -0.0711473), wk = 0.0025381 k( 324) = ( 0.5000000 0.5000000 -0.0786710), wk = 0.0025381 k( 325) = ( 0.5000000 0.5000000 -0.0861947), wk = 0.0025381 k( 326) = ( 0.5000000 0.5000000 -0.0937185), wk = 0.0025381 k( 327) = ( 0.5000000 0.5000000 -0.1012422), wk = 0.0025381 k( 328) = ( 0.5000000 0.5000000 -0.1087659), wk = 0.0025381 k( 329) = ( 0.5000000 0.5000000 -0.1162897), wk = 0.0025381 k( 330) = ( 0.5000000 0.5000000 -0.1238134), wk = 0.0025381 k( 331) = ( 0.5000000 0.5000000 -0.1313371), wk = 0.0025381 k( 332) = ( 0.5000000 0.5000000 -0.1388608), wk = 0.0025381 k( 333) = ( 0.5000000 0.5000000 -0.1463846), wk = 0.0025381 k( 334) = ( 0.5000000 0.5000000 -0.1539083), wk = 0.0025381 k( 335) = ( 0.5000000 0.5000000 -0.1614320), wk = 0.0025381 k( 336) = ( 0.5000000 0.5000000 -0.1689558), wk = 0.0025381 k( 337) = ( 0.5000000 0.5000000 -0.1764795), wk = 0.0025381 k( 338) = ( 0.5000000 0.5000000 -0.1840032), wk = 0.0025381 k( 339) = ( 0.5000000 0.5000000 -0.1915270), wk = 0.0025381 k( 340) = ( 0.5000000 0.5000000 -0.1990507), wk = 0.0025381 k( 341) = ( 0.5000000 0.5000000 -0.2065744), wk = 0.0025381 k( 342) = ( 0.5000000 0.5000000 -0.2140982), wk = 0.0025381 k( 343) = ( 0.5000000 0.5000000 -0.2216219), wk = 0.0025381 k( 344) = ( 0.5000000 0.5000000 -0.2291456), wk = 0.0025381 k( 345) = ( 0.5000000 0.5000000 -0.2366694), wk = 0.0025381 k( 346) = ( 0.5000000 0.5000000 -0.2441931), wk = 0.0025381 k( 347) = ( 0.5000000 0.5000000 -0.2517168), wk = 0.0025381 k( 348) = ( 0.5000000 0.5000000 -0.2592406), wk = 0.0025381 k( 349) = ( 0.5000000 0.5000000 -0.2667643), wk = 0.0025381 k( 350) = ( 0.5000000 0.5000000 -0.2742880), wk = 0.0025381 k( 351) = ( 0.5000000 0.5000000 -0.2818118), wk = 0.0025381 k( 352) = ( 0.5000000 0.5000000 -0.2893355), wk = 0.0025381 k( 353) = ( 0.5000000 0.5000000 -0.2968592), wk = 0.0025381 k( 354) = ( 0.5000000 0.5000000 -0.3043830), wk = 0.0025381 k( 355) = ( 0.5000000 0.5000000 -0.3119067), wk = 0.0025381 k( 356) = ( 0.5000000 0.5000000 -0.3194304), wk = 0.0025381 k( 357) = ( 0.5000000 0.5000000 -0.3269542), wk = 0.0025381 k( 358) = ( 0.5000000 0.5000000 -0.3344779), wk = 0.0025381 k( 359) = ( 0.5000000 0.5000000 -0.3420016), wk = 0.0025381 k( 360) = ( 0.5000000 0.5000000 -0.3495254), wk = 0.0025381 k( 361) = ( 0.5000000 0.5000000 -0.3570491), wk = 0.0025381 k( 362) = ( 0.5000000 0.5000000 -0.3645728), wk = 0.0025381 k( 363) = ( 0.5000000 0.5000000 -0.3720966), wk = 0.0025381 k( 364) = ( 0.5000000 0.5000000 -0.3796203), wk = 0.0025381 k( 365) = ( 0.5000000 0.5000000 -0.3871440), wk = 0.0025381 k( 366) = ( 0.5000000 0.5000000 -0.3946678), wk = 0.0025381 k( 367) = ( 0.5000000 0.5000000 -0.4021915), wk = 0.0025381 k( 368) = ( 0.5000000 0.5000000 -0.4097152), wk = 0.0025381 k( 369) = ( 0.5000000 0.5000000 -0.4172389), wk = 0.0025381 k( 370) = ( 0.5000000 0.5000000 -0.4247627), wk = 0.0025381 k( 371) = ( 0.5000000 0.5000000 -0.4322864), wk = 0.0025381 k( 372) = ( 0.5000000 0.5000000 -0.4398101), wk = 0.0025381 k( 373) = ( 0.5000000 0.5000000 -0.4473339), wk = 0.0025381 k( 374) = ( 0.5000000 0.5000000 -0.4548576), wk = 0.0025381 k( 375) = ( 0.5000000 0.5000000 -0.4623813), wk = 0.0025381 k( 376) = ( 0.5000000 0.5000000 -0.4699051), wk = 0.0025381 k( 377) = ( 0.5000000 0.5000000 -0.4774288), wk = 0.0025381 k( 378) = ( 0.5000000 0.5000000 -0.4849525), wk = 0.0025381 k( 379) = ( 0.5000000 0.5000000 -0.4924763), wk = 0.0025381 k( 380) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025381 k( 381) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025381 k( 382) = ( 0.0192308 0.0192308 0.4807692), wk = 0.0025381 k( 383) = ( 0.0384615 0.0384615 0.4615385), wk = 0.0025381 k( 384) = ( 0.0576923 0.0576923 0.4423077), wk = 0.0025381 k( 385) = ( 0.0769231 0.0769231 0.4230769), wk = 0.0025381 k( 386) = ( 0.0961538 0.0961539 0.4038462), wk = 0.0025381 k( 387) = ( 0.1153846 0.1153846 0.3846154), wk = 0.0025381 k( 388) = ( 0.1346154 0.1346154 0.3653846), wk = 0.0025381 k( 389) = ( 0.1538461 0.1538461 0.3461538), wk = 0.0025381 k( 390) = ( 0.1730769 0.1730769 0.3269231), wk = 0.0025381 k( 391) = ( 0.1923077 0.1923077 0.3076923), wk = 0.0025381 k( 392) = ( 0.2115385 0.2115385 0.2884615), wk = 0.0025381 k( 393) = ( 0.2307692 0.2307692 0.2692308), wk = 0.0025381 k( 394) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025381 Dense grid: 79367 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 15095 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 132, 28) NL pseudopotentials 0.07 Mb ( 66, 66) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2480) G-vector shells 0.01 Mb ( 1133) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 132, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 66, 2, 28) The potential is recalculated from file : ./Bi2Pd.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 secs Computing kpt #: 5 total cpu time spent up to now is 5.4 secs Computing kpt #: 6 total cpu time spent up to now is 5.8 secs Computing kpt #: 7 total cpu time spent up to now is 6.3 secs Computing kpt #: 8 total cpu time spent up to now is 6.7 secs Computing kpt #: 9 total cpu time spent up to now is 7.1 secs Computing kpt #: 10 total cpu time spent up to now is 7.7 secs Computing kpt #: 11 total cpu time spent up to now is 8.2 secs Computing kpt #: 12 total cpu time spent up to now is 8.7 secs Computing kpt #: 13 total cpu time spent up to now is 9.1 secs Computing kpt #: 14 total cpu time spent up to now is 9.6 secs Computing kpt #: 15 total cpu time spent up to now is 10.1 secs Computing kpt #: 16 total cpu time spent up to now is 10.5 secs Computing kpt #: 17 total cpu time spent up to now is 11.0 secs Computing kpt #: 18 total cpu time spent up to now is 11.5 secs Computing kpt #: 19 total cpu time spent up to now is 12.0 secs Computing kpt #: 20 total cpu time spent up to now is 12.5 secs Computing kpt #: 21 total cpu time spent up to now is 13.0 secs Computing kpt #: 22 total cpu time spent up to now is 13.5 secs Computing kpt #: 23 total cpu time spent up to now is 13.9 secs Computing kpt #: 24 total cpu time spent up to now is 14.5 secs Computing kpt #: 25 total cpu time spent up to now is 15.0 secs Computing kpt #: 26 total cpu time spent up to now is 15.5 secs Computing kpt #: 27 total cpu time spent up to now is 16.0 secs Computing kpt #: 28 total cpu time spent up to now is 16.5 secs Computing kpt #: 29 total cpu time spent up to now is 17.0 secs Computing kpt #: 30 total cpu time spent up to now is 17.5 secs Computing kpt #: 31 total cpu time spent up to now is 18.0 secs Computing kpt #: 32 total cpu time spent up to now is 18.5 secs Computing kpt #: 33 total cpu time spent up to now is 19.0 secs Computing kpt #: 34 total cpu time spent up to now is 19.4 secs Computing kpt #: 35 total cpu time spent up to now is 19.9 secs Computing kpt #: 36 total cpu time spent up to now is 20.3 secs Computing kpt #: 37 total cpu time spent up to now is 20.7 secs Computing kpt #: 38 total cpu time spent up to now is 21.2 secs Computing kpt #: 39 total cpu time spent up to now is 21.6 secs Computing kpt #: 40 total cpu time spent up to now is 22.0 secs Computing kpt #: 41 total cpu time spent up to now is 22.4 secs Computing kpt #: 42 total cpu time spent up to now is 22.8 secs Computing kpt #: 43 total cpu time spent up to now is 23.2 secs Computing kpt #: 44 total cpu time spent up to now is 23.6 secs Computing kpt #: 45 total cpu time spent up to now is 24.0 secs Computing kpt #: 46 total cpu time spent up to now is 24.4 secs Computing kpt #: 47 total cpu time spent up to now is 24.8 secs Computing kpt #: 48 total cpu time spent up to now is 25.2 secs Computing kpt #: 49 total cpu time spent up to now is 25.6 secs Computing kpt #: 50 total cpu time spent up to now is 26.1 secs Computing kpt #: 51 total cpu time spent up to now is 26.5 secs Computing kpt #: 52 total cpu time spent up to now is 26.9 secs Computing kpt #: 53 total cpu time spent up to now is 27.3 secs Computing kpt #: 54 total cpu time spent up to now is 27.8 secs Computing kpt #: 55 total cpu time spent up to now is 28.2 secs Computing kpt #: 56 total cpu time spent up to now is 28.7 secs Computing kpt #: 57 total cpu time spent up to now is 29.1 secs Computing kpt #: 58 total cpu time spent up to now is 29.5 secs Computing kpt #: 59 total cpu time spent up to now is 30.0 secs Computing kpt #: 60 total cpu time spent up to now is 30.4 secs Computing kpt #: 61 total cpu time spent up to now is 30.9 secs Computing kpt #: 62 total cpu time spent up to now is 31.3 secs Computing kpt #: 63 total cpu time spent up to now is 31.8 secs Computing kpt #: 64 total cpu time spent up to now is 32.2 secs Computing kpt #: 65 total cpu time spent up to now is 32.7 secs Computing kpt #: 66 total cpu time spent up to now is 33.1 secs Computing kpt #: 67 total cpu time spent up to now is 33.6 secs Computing kpt #: 68 total cpu time spent up to now is 34.0 secs Computing kpt #: 69 total cpu time spent up to now is 34.4 secs Computing kpt #: 70 total cpu time spent up to now is 34.8 secs Computing kpt #: 71 total cpu time spent up to now is 35.3 secs Computing kpt #: 72 total cpu time spent up to now is 35.7 secs Computing kpt #: 73 total cpu time spent up to now is 36.2 secs Computing kpt #: 74 total cpu time spent up to now is 36.6 secs Computing kpt #: 75 total cpu time spent up to now is 37.1 secs Computing kpt #: 76 total cpu time spent up to now is 37.5 secs Computing kpt #: 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44.6 secs Computing kpt #: 93 total cpu time spent up to now is 45.0 secs Computing kpt #: 94 total cpu time spent up to now is 45.5 secs Computing kpt #: 95 total cpu time spent up to now is 45.9 secs Computing kpt #: 96 total cpu time spent up to now is 46.3 secs Computing kpt #: 97 total cpu time spent up to now is 46.8 secs Computing kpt #: 98 total cpu time spent up to now is 47.2 secs Computing kpt #: 99 total cpu time spent up to now is 47.6 secs Computing kpt #: 100 total cpu time spent up to now is 48.1 secs Computing kpt #: 101 total cpu time spent up to now is 48.5 secs Computing kpt #: 102 total cpu time spent up to now is 48.9 secs Computing kpt #: 103 total cpu time spent up to now is 49.3 secs Computing kpt #: 104 total cpu time spent up to now is 49.7 secs Computing kpt #: 105 total cpu time spent up to now is 50.2 secs Computing kpt #: 106 total cpu time spent up to now is 50.6 secs Computing kpt #: 107 total cpu time spent up to now is 51.0 secs Computing kpt #: 108 total cpu time spent up to now is 51.4 secs Computing kpt #: 109 total cpu time spent up to now is 51.8 secs Computing kpt #: 110 total cpu time spent up to now is 52.2 secs Computing kpt #: 111 total cpu time spent up to now is 52.6 secs Computing kpt #: 112 total cpu time spent up to now is 53.0 secs Computing kpt #: 113 total cpu time spent up to now is 53.4 secs Computing kpt #: 114 total cpu time spent up to now is 53.8 secs Computing kpt #: 115 total cpu time spent up to now is 54.2 secs Computing kpt #: 116 total cpu time spent up to now is 54.6 secs Computing kpt #: 117 total cpu time spent up to now is 55.0 secs Computing kpt #: 118 total cpu time spent up to now is 55.4 secs Computing kpt #: 119 total cpu time spent up to now is 55.8 secs Computing kpt #: 120 total cpu time spent up to now is 56.2 secs Computing kpt #: 121 total cpu time spent up to now is 56.6 secs Computing kpt #: 122 total cpu time spent up to now is 57.0 secs Computing kpt #: 123 total cpu time spent up 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total cpu time spent up to now is 71.9 secs Computing kpt #: 155 total cpu time spent up to now is 72.4 secs Computing kpt #: 156 total cpu time spent up to now is 72.9 secs Computing kpt #: 157 total cpu time spent up to now is 73.3 secs Computing kpt #: 158 total cpu time spent up to now is 73.8 secs Computing kpt #: 159 total cpu time spent up to now is 74.3 secs Computing kpt #: 160 total cpu time spent up to now is 74.8 secs Computing kpt #: 161 total cpu time spent up to now is 75.3 secs Computing kpt #: 162 total cpu time spent up to now is 75.7 secs Computing kpt #: 163 total cpu time spent up to now is 76.2 secs Computing kpt #: 164 total cpu time spent up to now is 76.6 secs Computing kpt #: 165 total cpu time spent up to now is 77.1 secs Computing kpt #: 166 total cpu time spent up to now is 77.5 secs Computing kpt #: 167 total cpu time spent up to now is 78.0 secs Computing kpt #: 168 total cpu time spent up to now is 78.4 secs Computing kpt #: 169 total cpu time spent up 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total cpu time spent up to now is 94.1 secs Computing kpt #: 201 total cpu time spent up to now is 94.6 secs Computing kpt #: 202 total cpu time spent up to now is 95.1 secs Computing kpt #: 203 total cpu time spent up to now is 95.6 secs Computing kpt #: 204 total cpu time spent up to now is 96.1 secs Computing kpt #: 205 total cpu time spent up to now is 96.6 secs Computing kpt #: 206 total cpu time spent up to now is 97.1 secs Computing kpt #: 207 total cpu time spent up to now is 97.6 secs Computing kpt #: 208 total cpu time spent up to now is 98.0 secs Computing kpt #: 209 total cpu time spent up to now is 98.5 secs Computing kpt #: 210 total cpu time spent up to now is 99.0 secs Computing kpt #: 211 total cpu time spent up to now is 99.5 secs Computing kpt #: 212 total cpu time spent up to now is 99.9 secs Computing kpt #: 213 total cpu time spent up to now is 100.4 secs Computing kpt #: 214 total cpu time spent up to now is 100.9 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 101.7 secs Computing kpt #: 217 total cpu time spent up to now is 102.2 secs Computing kpt #: 218 total cpu time spent up to now is 102.6 secs Computing kpt #: 219 total cpu time spent up to now is 103.0 secs Computing kpt #: 220 total cpu time spent up to now is 103.4 secs Computing kpt #: 221 total cpu time spent up to now is 103.8 secs Computing kpt #: 222 total cpu time spent up to now is 104.2 secs Computing kpt #: 223 total cpu time spent up to now is 104.6 secs Computing kpt #: 224 total cpu time spent up to now is 105.1 secs Computing kpt #: 225 total cpu time spent up to now is 105.5 secs Computing kpt #: 226 total cpu time spent up to now is 105.9 secs Computing kpt #: 227 total cpu time spent up to now is 106.3 secs Computing kpt #: 228 total cpu time spent up to now is 106.7 secs Computing kpt #: 229 total cpu time spent up to now is 107.1 secs Computing kpt #: 230 total cpu time spent up to now is 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Computing kpt #: 246 total cpu time spent up to now is 114.0 secs Computing kpt #: 247 total cpu time spent up to now is 114.4 secs Computing kpt #: 248 total cpu time spent up to now is 114.8 secs Computing kpt #: 249 total cpu time spent up to now is 115.2 secs Computing kpt #: 250 total cpu time spent up to now is 115.7 secs Computing kpt #: 251 total cpu time spent up to now is 116.2 secs Computing kpt #: 252 total cpu time spent up to now is 116.7 secs Computing kpt #: 253 total cpu time spent up to now is 117.2 secs Computing kpt #: 254 total cpu time spent up to now is 117.6 secs Computing kpt #: 255 total cpu time spent up to now is 118.1 secs Computing kpt #: 256 total cpu time spent up to now is 118.5 secs Computing kpt #: 257 total cpu time spent up to now is 119.0 secs Computing kpt #: 258 total cpu time spent up to now is 119.5 secs Computing kpt #: 259 total cpu time spent up to now is 120.0 secs Computing kpt #: 260 total cpu time spent up to now is 120.5 secs Computing kpt #: 261 total cpu time spent up to now is 121.0 secs Computing kpt #: 262 total cpu time spent up to now is 121.4 secs Computing kpt #: 263 total cpu time spent up to now is 121.9 secs Computing kpt #: 264 total cpu time spent up to now is 122.4 secs Computing kpt #: 265 total cpu time spent up to now is 122.8 secs Computing kpt #: 266 total cpu time spent up to now is 123.2 secs Computing kpt #: 267 total cpu time spent up to now is 123.6 secs Computing kpt #: 268 total cpu time spent up to now is 124.1 secs Computing kpt #: 269 total cpu time spent up to now is 124.5 secs Computing kpt #: 270 total cpu time spent up to now is 124.9 secs Computing kpt #: 271 total cpu time spent up to now is 125.3 secs Computing kpt #: 272 total cpu time spent up to now is 125.8 secs Computing kpt #: 273 total cpu time spent up to now is 126.2 secs Computing kpt #: 274 total cpu time spent up to now is 126.6 secs Computing kpt #: 275 total cpu time spent up to now is 127.0 secs Computing kpt #: 276 total cpu time spent up to now is 127.5 secs Computing kpt #: 277 total cpu time spent up to now is 127.9 secs Computing kpt #: 278 total cpu time spent up to now is 128.3 secs Computing kpt #: 279 total cpu time spent up to now is 128.8 secs Computing kpt #: 280 total cpu time spent up to now is 129.2 secs Computing kpt #: 281 total cpu time spent up to now is 129.6 secs Computing kpt #: 282 total cpu time spent up to now is 130.0 secs Computing kpt #: 283 total cpu time spent up to now is 130.5 secs Computing kpt #: 284 total cpu time spent up to now is 130.9 secs Computing kpt #: 285 total cpu time spent up to now is 131.3 secs Computing kpt #: 286 total cpu time spent up to now is 131.8 secs Computing kpt #: 287 total cpu time spent up to now is 132.2 secs Computing kpt #: 288 total cpu time spent up to now is 132.6 secs Computing kpt #: 289 total cpu time spent up to now is 133.1 secs Computing kpt #: 290 total cpu time spent up to now is 133.5 secs Computing kpt #: 291 total cpu time spent up to now is 133.9 secs Computing kpt #: 292 total cpu time spent up to now is 134.4 secs Computing kpt #: 293 total cpu time spent up to now is 134.8 secs Computing kpt #: 294 total cpu time spent up to now is 135.2 secs Computing kpt #: 295 total cpu time spent up to now is 135.7 secs Computing kpt #: 296 total cpu time spent up to now is 136.1 secs Computing kpt #: 297 total cpu time spent up to now is 136.5 secs Computing kpt #: 298 total cpu time spent up to now is 137.0 secs Computing kpt #: 299 total cpu time spent up to now is 137.4 secs Computing kpt #: 300 total cpu time spent up to now is 137.9 secs Computing kpt #: 301 total cpu time spent up to now is 138.3 secs Computing kpt #: 302 total cpu time spent up to now is 138.7 secs Computing kpt #: 303 total cpu time spent up to now is 139.2 secs Computing kpt #: 304 total cpu time spent up to now is 139.6 secs Computing kpt #: 305 total cpu time spent up to now is 140.1 secs Computing kpt #: 306 total cpu time spent up to now is 140.5 secs Computing kpt #: 307 total cpu time spent up to now is 140.9 secs Computing kpt #: 308 total cpu time spent up to now is 141.4 secs Computing kpt #: 309 total cpu time spent up to now is 141.8 secs Computing kpt #: 310 total cpu time spent up to now is 142.3 secs Computing kpt #: 311 total cpu time spent up to now is 142.7 secs Computing kpt #: 312 total cpu time spent up to now is 143.2 secs Computing kpt #: 313 total cpu time spent up to now is 143.6 secs Computing kpt #: 314 total cpu time spent up to now is 144.1 secs Computing kpt #: 315 total cpu time spent up to now is 144.5 secs Computing kpt #: 316 total cpu time spent up to now is 144.9 secs Computing kpt #: 317 total cpu time spent up to now is 145.4 secs Computing kpt #: 318 total cpu time spent up to now is 145.8 secs Computing kpt #: 319 total cpu time spent up to now is 146.3 secs Computing kpt #: 320 total cpu time spent up to now is 146.7 secs Computing kpt #: 321 total cpu time spent up to now is 147.1 secs Computing kpt #: 322 total cpu time spent up to now is 147.6 secs Computing kpt #: 323 total cpu time spent up to now is 148.0 secs Computing kpt #: 324 total cpu time spent up to now is 148.4 secs Computing kpt #: 325 total cpu time spent up to now is 148.9 secs Computing kpt #: 326 total cpu time spent up to now is 149.3 secs Computing kpt #: 327 total cpu time spent up to now is 149.8 secs Computing kpt #: 328 total cpu time spent up to now is 150.2 secs Computing kpt #: 329 total cpu time spent up to now is 150.7 secs Computing kpt #: 330 total cpu time spent up to now is 151.2 secs Computing kpt #: 331 total cpu time spent up to now is 151.7 secs Computing kpt #: 332 total cpu time spent up to now is 152.2 secs Computing kpt #: 333 total cpu time spent up to now is 152.7 secs Computing kpt #: 334 total cpu time spent up to now is 153.2 secs Computing kpt #: 335 total cpu time spent up to now is 153.7 secs Computing kpt #: 336 total cpu time spent up to now is 154.2 secs Computing kpt #: 337 total cpu time spent up to now is 154.7 secs Computing kpt #: 338 total cpu time spent up to now is 155.2 secs Computing kpt #: 339 total cpu time spent up to now is 155.6 secs Computing kpt #: 340 total cpu time spent up to now is 156.0 secs Computing kpt #: 341 total cpu time spent up to now is 156.4 secs Computing kpt #: 342 total cpu time spent up to now is 156.9 secs Computing kpt #: 343 total cpu time spent up to now is 157.3 secs Computing kpt #: 344 total cpu time spent up to now is 157.7 secs Computing kpt #: 345 total cpu time spent up to now is 158.1 secs Computing kpt #: 346 total cpu time spent up to now is 158.5 secs Computing kpt #: 347 total cpu time spent up to now is 159.0 secs Computing kpt #: 348 total cpu time spent up to now is 159.4 secs Computing kpt #: 349 total cpu time spent up to now is 159.8 secs Computing kpt #: 350 total cpu time spent up to now is 160.2 secs Computing kpt #: 351 total cpu time spent up to now is 160.6 secs Computing kpt #: 352 total cpu time spent up to now is 161.0 secs Computing kpt #: 353 total cpu time spent up to now is 161.4 secs Computing kpt #: 354 total cpu time spent up to now is 161.8 secs Computing kpt #: 355 total cpu time spent up to now is 162.2 secs Computing kpt #: 356 total cpu time spent up to now is 162.6 secs Computing kpt #: 357 total cpu time spent up to now is 163.0 secs Computing kpt #: 358 total cpu time spent up to now is 163.4 secs Computing kpt #: 359 total cpu time spent up to now is 163.8 secs Computing kpt #: 360 total cpu time spent up to now is 164.2 secs Computing kpt #: 361 total cpu time spent up to now is 164.6 secs Computing kpt #: 362 total cpu time spent up to now is 165.0 secs Computing kpt #: 363 total cpu time spent up to now is 165.5 secs Computing kpt #: 364 total cpu time spent up to now is 165.9 secs Computing kpt #: 365 total cpu time spent up to now is 166.4 secs Computing kpt #: 366 total cpu time spent up to now is 166.9 secs Computing kpt #: 367 total cpu time spent up to now is 167.4 secs Computing kpt #: 368 total cpu time spent up to now is 167.9 secs Computing kpt #: 369 total cpu time spent up to now is 168.4 secs Computing kpt #: 370 total cpu time spent up to now is 168.9 secs Computing kpt #: 371 total cpu time spent up to now is 169.4 secs Computing kpt #: 372 total cpu time spent up to now is 169.9 secs Computing kpt #: 373 total cpu time spent up to now is 170.4 secs Computing kpt #: 374 total cpu time spent up to now is 170.9 secs Computing kpt #: 375 total cpu time spent up to now is 171.4 secs Computing kpt #: 376 total cpu time spent up to now is 171.9 secs Computing kpt #: 377 total cpu time spent up to now is 172.4 secs Computing kpt #: 378 total cpu time spent up to now is 172.9 secs Computing kpt #: 379 total cpu time spent up to now is 173.4 secs Computing kpt #: 380 total cpu time spent up to now is 173.9 secs Computing kpt #: 381 total cpu time spent up to now is 174.3 secs Computing kpt #: 382 total cpu time spent up to now is 174.7 secs Computing kpt #: 383 total cpu time spent up to now is 175.1 secs Computing kpt #: 384 total cpu time spent up to now is 175.5 secs Computing kpt #: 385 total cpu time spent up to now is 176.0 secs Computing kpt #: 386 total cpu time spent up to now is 176.4 secs Computing kpt #: 387 total cpu time spent up to now is 176.8 secs Computing kpt #: 388 total cpu time spent up to now is 177.3 secs Computing kpt #: 389 total cpu time spent up to now is 177.7 secs Computing kpt #: 390 total cpu time spent up to now is 178.2 secs Computing kpt #: 391 total cpu time spent up to now is 178.6 secs Computing kpt #: 392 total cpu time spent up to now is 179.1 secs Computing kpt #: 393 total cpu time spent up to now is 179.5 secs Computing kpt #: 394 total cpu time spent up to now is 179.9 secs ethr = 5.00E-11, avg # of iterations = 20.4 total cpu time spent up to now is 180.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1907 PWs) bands (ev): -4.1684 -4.1684 -2.2758 -2.2758 2.9349 2.9349 5.3506 5.3506 5.8351 5.8351 6.2662 6.2662 6.5926 6.5926 6.7947 6.7947 9.5641 9.5641 11.4056 11.4056 12.1280 12.1280 12.6482 12.6482 13.2763 13.2763 13.9614 13.9614 k = 0.0000 0.0000 0.0217 ( 1907 PWs) bands (ev): -4.1670 -4.1670 -2.2748 -2.2748 2.9365 2.9365 5.3509 5.3509 5.8350 5.8350 6.2659 6.2659 6.5926 6.5926 6.7936 6.7936 9.5613 9.5613 11.3921 11.3921 12.1277 12.1277 12.6320 12.6320 13.2671 13.2671 13.9807 13.9807 k = 0.0000 0.0000 0.0434 ( 1903 PWs) bands (ev): -4.1628 -4.1628 -2.2719 -2.2719 2.9415 2.9415 5.3520 5.3520 5.8345 5.8345 6.2651 6.2651 6.5925 6.5925 6.7906 6.7906 9.5531 9.5531 11.3528 11.3528 12.1258 12.1258 12.5861 12.5861 13.2401 13.2401 14.0358 14.0358 k = 0.0000 0.0000 0.0651 ( 1899 PWs) bands (ev): -4.1558 -4.1558 -2.2670 -2.2670 2.9497 2.9497 5.3537 5.3537 5.8338 5.8338 6.2637 6.2637 6.5923 6.5923 6.7855 6.7855 9.5395 9.5395 11.2908 11.2908 12.1193 12.1193 12.5171 12.5171 13.1980 13.1980 14.1206 14.1206 k = 0.0000 0.0000 0.0868 ( 1899 PWs) bands (ev): -4.1459 -4.1459 -2.2601 -2.2601 2.9611 2.9611 5.3562 5.3562 5.8326 5.8326 6.2617 6.2617 6.5920 6.5920 6.7783 6.7783 9.5206 9.5206 11.2101 11.2101 12.1045 12.1045 12.4323 12.4323 13.1448 13.1448 14.2277 14.2277 k = 0.0000 0.0000 0.1085 ( 1899 PWs) bands (ev): -4.1333 -4.1333 -2.2513 -2.2513 2.9758 2.9758 5.3592 5.3592 5.8310 5.8310 6.2593 6.2593 6.5916 6.5916 6.7692 6.7692 9.4963 9.4963 11.1146 11.1146 12.0777 12.0777 12.3382 12.3382 13.0852 13.0852 14.3510 14.3510 k = 0.0000 0.0000 0.1302 ( 1899 PWs) bands (ev): -4.1179 -4.1179 -2.2406 -2.2406 2.9937 2.9937 5.3629 5.3629 5.8289 5.8289 6.2565 6.2565 6.5911 6.5911 6.7581 6.7581 9.4669 9.4669 11.0076 11.0076 12.0351 12.0351 12.2401 12.2401 13.0239 13.0239 14.4855 14.4855 k = 0.0000 0.0000 0.1519 ( 1899 PWs) bands (ev): -4.0998 -4.0998 -2.2279 -2.2279 3.0148 3.0148 5.3671 5.3671 5.8262 5.8262 6.2534 6.2534 6.5905 6.5905 6.7450 6.7450 9.4326 9.4326 10.8918 10.8918 11.9736 11.9736 12.1424 12.1424 12.9648 12.9648 14.6274 14.6274 k = 0.0000 0.0000 0.1736 ( 1893 PWs) bands (ev): -4.0788 -4.0788 -2.2133 -2.2133 3.0391 3.0391 5.3722 5.3722 5.8228 5.8228 6.2500 6.2500 6.5896 6.5896 6.7300 6.7300 9.3934 9.3934 10.7696 10.7696 11.8926 11.8926 12.0470 12.0470 12.9109 12.9109 14.7741 14.7741 k = 0.0000 0.0000 0.1953 ( 1889 PWs) bands (ev): -4.0551 -4.0551 -2.1967 -2.1967 3.0664 3.0664 5.3778 5.3778 5.8185 5.8185 6.2464 6.2464 6.5884 6.5884 6.7132 6.7132 9.3498 9.3498 10.6428 10.6428 11.7957 11.7957 11.9519 11.9519 12.8640 12.8640 14.9232 14.9232 k = 0.0000 0.0000 0.2170 ( 1889 PWs) bands (ev): -4.0287 -4.0287 -2.1783 -2.1783 3.0968 3.0968 5.3841 5.3841 5.8132 5.8132 6.2427 6.2427 6.5865 6.5865 6.6950 6.6950 9.3019 9.3019 10.5128 10.5128 11.6887 11.6887 11.8538 11.8538 12.8245 12.8245 15.0728 15.0728 k = 0.0000 0.0000 0.2387 ( 1885 PWs) bands (ev): -3.9995 -3.9995 -2.1579 -2.1579 3.1303 3.1303 5.3910 5.3910 5.8068 5.8068 6.2390 6.2390 6.5837 6.5837 6.6758 6.6758 9.2502 9.2502 10.3811 10.3811 11.5759 11.5759 11.7506 11.7506 12.7924 12.7924 15.2213 15.2213 k = 0.0000 0.0000 0.2604 ( 1885 PWs) bands (ev): -3.9676 -3.9676 -2.1356 -2.1356 3.1666 3.1666 5.3983 5.3983 5.7990 5.7990 6.2354 6.2354 6.5789 6.5789 6.6566 6.6566 9.1950 9.1950 10.2485 10.2485 11.4601 11.4601 11.6423 11.6423 12.7668 12.7668 15.3672 15.3672 k = 0.0000 0.0000 0.2821 ( 1883 PWs) bands (ev): -3.9331 -3.9331 -2.1115 -2.1115 3.2058 3.2058 5.4063 5.4063 5.7898 5.7898 6.2318 6.2318 6.5705 6.5705 6.6393 6.6393 9.1366 9.1366 10.1162 10.1162 11.3426 11.3426 11.5298 11.5298 12.7470 12.7470 15.5093 15.5093 k = 0.0000 0.0000 0.3038 ( 1883 PWs) bands (ev): -3.8959 -3.8959 -2.0854 -2.0854 3.2477 3.2477 5.4148 5.4148 5.7789 5.7789 6.2282 6.2282 6.5565 6.5565 6.6259 6.6259 9.0754 9.0754 9.9849 9.9849 11.2243 11.2243 11.4142 11.4142 12.7320 12.7320 15.6465 15.6465 k = 0.0000 0.0000 0.3255 ( 1883 PWs) bands (ev): -3.8561 -3.8561 -2.0575 -2.0575 3.2923 3.2923 5.4238 5.4238 5.7662 5.7662 6.2244 6.2244 6.5365 6.5365 6.6174 6.6174 9.0116 9.0116 9.8554 9.8554 11.1058 11.1058 11.2966 11.2966 12.7211 12.7211 15.7777 15.7777 k = 0.0000 0.0000 0.3472 ( 1879 PWs) bands (ev): -3.8136 -3.8136 -2.0278 -2.0278 3.3393 3.3393 5.4332 5.4332 5.7518 5.7518 6.2202 6.2202 6.5122 6.5122 6.6125 6.6125 8.9457 8.9457 9.7284 9.7284 10.9874 10.9874 11.1780 11.1780 12.7135 12.7135 15.9022 15.9022 k = 0.0000 0.0000 0.3689 ( 1879 PWs) bands (ev): -3.7687 -3.7687 -1.9963 -1.9963 3.3888 3.3888 5.4430 5.4430 5.7355 5.7355 6.2150 6.2150 6.4857 6.4857 6.6097 6.6097 8.8777 8.8777 9.6047 9.6047 10.8694 10.8694 11.0593 11.0593 12.7085 12.7085 16.0193 16.0193 k = 0.0000 0.0000 0.3906 ( 1879 PWs) bands (ev): -3.7211 -3.7211 -1.9629 -1.9629 3.4404 3.4404 5.4531 5.4531 5.7173 5.7173 6.2079 6.2079 6.4590 6.4590 6.6080 6.6080 8.8078 8.8078 9.4849 9.4849 10.7520 10.7520 10.9411 10.9411 12.7055 12.7055 16.1285 16.1285 k = 0.0000 0.0000 0.4123 ( 1877 PWs) bands (ev): -3.6711 -3.6711 -1.9278 -1.9278 3.4941 3.4941 5.4632 5.4632 5.6974 5.6974 6.1978 6.1978 6.4341 6.4341 6.6069 6.6069 8.7360 8.7360 9.3699 9.3699 10.6355 10.6355 10.8241 10.8241 12.7039 12.7039 16.2293 16.2293 k = 0.0000 0.0000 0.4340 ( 1871 PWs) bands (ev): -3.6186 -3.6186 -1.8909 -1.8909 3.5495 3.5495 5.4732 5.4732 5.6761 5.6761 6.1834 6.1834 6.4125 6.4125 6.6062 6.6062 8.6624 8.6624 9.2604 9.2604 10.5199 10.5199 10.7087 10.7087 12.7030 12.7030 16.3210 16.3210 k = 0.0000 0.0000 0.4557 ( 1871 PWs) bands (ev): -3.5637 -3.5637 -1.8523 -1.8523 3.6065 3.6065 5.4823 5.4823 5.6539 5.6539 6.1635 6.1635 6.3957 6.3957 6.6056 6.6056 8.5869 8.5869 9.1570 9.1570 10.4054 10.4054 10.5954 10.5954 12.7023 12.7023 16.4028 16.4028 k = 0.0000 0.0000 0.4774 ( 1873 PWs) bands (ev): -3.5064 -3.5064 -1.8120 -1.8120 3.6646 3.6646 5.4897 5.4897 5.6318 5.6318 6.1381 6.1381 6.3842 6.3842 6.6051 6.6051 8.5097 8.5097 9.0603 9.0603 10.2922 10.2922 10.4845 10.4845 12.7011 12.7011 16.4726 16.4726 k = 0.0000 0.0000 0.4991 ( 1877 PWs) bands (ev): -3.4469 -3.4469 -1.7701 -1.7701 3.7236 3.7236 5.4933 5.4933 5.6119 5.6119 6.1077 6.1077 6.3776 6.3776 6.6044 6.6044 8.4310 8.4310 8.9705 8.9705 10.1804 10.1804 10.3762 10.3762 12.6989 12.6989 16.5265 16.5265 k = 0.0000 0.0000 0.5208 ( 1873 PWs) bands (ev): -3.3850 -3.3850 -1.7265 -1.7265 3.7831 3.7831 5.4895 5.4895 5.5978 5.5978 6.0739 6.0739 6.3751 6.3751 6.6034 6.6034 8.3513 8.3513 8.8879 8.8879 10.0703 10.0703 10.2709 10.2709 12.6950 12.6950 16.5559 16.5559 k = 0.0000 0.0000 0.5425 ( 1889 PWs) bands (ev): -3.3210 -3.3210 -1.6813 -1.6813 3.8424 3.8424 5.4751 5.4751 5.5927 5.5927 6.0378 6.0378 6.3753 6.3753 6.6017 6.6017 8.2716 8.2716 8.8120 8.8120 9.9618 9.9618 10.1686 10.1686 12.6889 12.6889 16.5452 16.5452 k = 0.0000 0.0000 0.5642 ( 1889 PWs) bands (ev): -3.2548 -3.2548 -1.6345 -1.6345 3.9012 3.9012 5.4511 5.4511 5.5958 5.5958 6.0014 6.0014 6.3774 6.3774 6.5994 6.5994 8.1928 8.1928 8.7427 8.7427 9.8554 9.8554 10.0696 10.0696 12.6800 12.6800 16.4785 16.4785 k = 0.0000 0.0000 0.5859 ( 1889 PWs) bands (ev): -3.1866 -3.1866 -1.5862 -1.5862 3.9587 3.9587 5.4205 5.4205 5.6038 5.6038 5.9657 5.9657 6.3807 6.3807 6.5958 6.5958 8.1162 8.1162 8.6792 8.6792 9.7511 9.7511 9.9739 9.9739 12.6680 12.6680 16.3581 16.3581 k = 0.0000 0.0000 0.6076 ( 1891 PWs) bands (ev): -3.1164 -3.1164 -1.5364 -1.5364 4.0141 4.0141 5.3859 5.3859 5.6144 5.6144 5.9322 5.9322 6.3843 6.3843 6.5907 6.5907 8.0433 8.0433 8.6209 8.6209 9.6493 9.6493 9.8817 9.8817 12.6522 12.6522 16.2011 16.2011 k = 0.0000 0.0000 0.6293 ( 1897 PWs) bands (ev): -3.0443 -3.0443 -1.4852 -1.4852 4.0668 4.0668 5.3483 5.3483 5.6260 5.6260 5.9021 5.9021 6.3880 6.3880 6.5834 6.5834 7.9753 7.9753 8.5672 8.5672 9.5500 9.5500 9.7929 9.7929 12.6324 12.6324 16.0221 16.0221 k = 0.0000 0.0000 0.6510 ( 1893 PWs) bands (ev): -2.9704 -2.9704 -1.4326 -1.4326 4.1158 4.1158 5.3086 5.3086 5.6378 5.6378 5.8769 5.8769 6.3912 6.3912 6.5735 6.5735 7.9139 7.9139 8.5175 8.5175 9.4537 9.4537 9.7077 9.7077 12.6083 12.6083 15.8295 15.8295 k = 0.0000 0.0000 0.6727 ( 1885 PWs) bands (ev): -2.8947 -2.8947 -1.3786 -1.3786 4.1603 4.1603 5.2672 5.2672 5.6488 5.6488 5.8578 5.8578 6.3938 6.3938 6.5607 6.5607 7.8602 7.8602 8.4711 8.4711 9.3605 9.3605 9.6260 9.6260 12.5796 12.5796 15.6279 15.6279 k = 0.0000 0.0000 0.6944 ( 1883 PWs) bands (ev): -2.8175 -2.8175 -1.3234 -1.3234 4.1995 4.1995 5.2243 5.2243 5.6581 5.6581 5.8461 5.8461 6.3953 6.3953 6.5446 6.5446 7.8154 7.8154 8.4277 8.4277 9.2709 9.2709 9.5479 9.5479 12.5462 12.5462 15.4202 15.4202 k = 0.0000 0.0000 0.7161 ( 1883 PWs) bands (ev): -2.7387 -2.7387 -1.2670 -1.2670 4.2325 4.2325 5.1803 5.1803 5.6651 5.6651 5.8423 5.8423 6.3956 6.3956 6.5256 6.5256 7.7802 7.7802 8.3866 8.3866 9.1851 9.1851 9.4733 9.4733 12.5081 12.5081 15.2085 15.2085 k = 0.0000 0.0000 0.7378 ( 1881 PWs) bands (ev): -2.6586 -2.6586 -1.2095 -1.2095 4.2590 4.2590 5.1352 5.1352 5.6696 5.6696 5.8461 5.8461 6.3943 6.3943 6.5045 6.5045 7.7553 7.7553 8.3476 8.3476 9.1036 9.1036 9.4023 9.4023 12.4654 12.4654 14.9944 14.9944 k = 0.0000 0.0000 0.7595 ( 1881 PWs) bands (ev): -2.5772 -2.5772 -1.1509 -1.1509 4.2785 4.2785 5.0895 5.0895 5.6722 5.6722 5.8557 5.8557 6.3911 6.3911 6.4831 6.4831 7.7404 7.7404 8.3102 8.3102 9.0269 9.0269 9.3349 9.3349 12.4181 12.4181 14.7791 14.7791 k = 0.0000 0.0000 0.7812 ( 1881 PWs) bands (ev): -2.4948 -2.4948 -1.0913 -1.0913 4.2914 4.2914 5.0431 5.0431 5.6733 5.6733 5.8684 5.8684 6.3860 6.3860 6.4636 6.4636 7.7354 7.7354 8.2742 8.2742 8.9554 8.9554 9.2710 9.2710 12.3665 12.3665 14.5638 14.5638 k = 0.0000 0.0000 0.8029 ( 1881 PWs) bands (ev): -2.4114 -2.4114 -1.0308 -1.0308 4.2978 4.2978 4.9964 4.9964 5.6731 5.6731 5.8810 5.8810 6.3800 6.3800 6.4481 6.4481 7.7393 7.7393 8.2392 8.2392 8.8898 8.8898 9.2107 9.2107 12.3109 12.3109 14.3496 14.3496 k = 0.0000 0.0000 0.8246 ( 1885 PWs) bands (ev): -2.3272 -2.3272 -0.9695 -0.9695 4.2983 4.2983 4.9496 4.9496 5.6710 5.6710 5.8897 5.8897 6.3765 6.3765 6.4371 6.4371 7.7511 7.7511 8.2051 8.2051 8.8308 8.8308 9.1540 9.1540 12.2515 12.2515 14.1372 14.1372 k = 0.0000 0.0000 0.8464 ( 1883 PWs) bands (ev): -2.2423 -2.2423 -0.9074 -0.9074 4.2940 4.2940 4.9029 4.9029 5.6659 5.6659 5.8922 5.8922 6.3796 6.3796 6.4299 6.4299 7.7695 7.7695 8.1716 8.1716 8.7793 8.7793 9.1010 9.1010 12.1888 12.1888 13.9275 13.9275 k = 0.0000 0.0000 0.8681 ( 1889 PWs) bands (ev): -2.1571 -2.1571 -0.8448 -0.8448 4.2855 4.2855 4.8565 4.8565 5.6559 5.6559 5.8873 5.8873 6.3910 6.3910 6.4266 6.4266 7.7930 7.7930 8.1389 8.1389 8.7363 8.7363 9.0517 9.0517 12.1231 12.1231 13.7212 13.7212 k = 0.0000 0.0000 0.8898 ( 1885 PWs) bands (ev): -2.0716 -2.0716 -0.7816 -0.7816 4.2739 4.2739 4.8107 4.8107 5.6392 5.6392 5.8773 5.8773 6.4036 6.4036 6.4336 6.4336 7.8196 7.8196 8.1075 8.1075 8.7027 8.7027 9.0064 9.0064 12.0549 12.0549 13.5190 13.5190 k = 0.0000 0.0000 0.9115 ( 1881 PWs) bands (ev): -1.9861 -1.9861 -0.7181 -0.7181 4.2602 4.2602 4.7657 4.7657 5.6138 5.6138 5.8652 5.8652 6.4054 6.4054 6.4600 6.4600 7.8466 7.8466 8.0786 8.0786 8.6798 8.6798 8.9651 8.9651 11.9847 11.9847 13.3217 13.3217 k = 0.0000 0.0000 0.9332 ( 1881 PWs) bands (ev): -1.9007 -1.9007 -0.6543 -0.6543 4.2449 4.2449 4.7217 4.7217 5.5791 5.5791 5.8540 5.8540 6.4028 6.4028 6.4963 6.4963 7.8695 7.8695 8.0554 8.0554 8.6686 8.6686 8.9284 8.9284 11.9127 11.9127 13.1297 13.1297 k = 0.0000 0.0000 0.9549 ( 1877 PWs) bands (ev): -1.8158 -1.8158 -0.5904 -0.5904 4.2289 4.2289 4.6791 4.6791 5.5361 5.5361 5.8450 5.8450 6.3992 6.3992 6.5357 6.5357 7.8809 7.8809 8.0441 8.0441 8.6697 8.6697 8.8968 8.8968 11.8396 11.8396 12.9438 12.9438 k = 0.0000 0.0000 0.9766 ( 1879 PWs) bands (ev): -1.7316 -1.7316 -0.5266 -0.5266 4.2127 4.2127 4.6380 4.6380 5.4863 5.4863 5.8379 5.8379 6.3953 6.3953 6.5745 6.5745 7.8743 7.8743 8.0503 8.0503 8.6834 8.6834 8.8714 8.8714 11.7656 11.7656 12.7644 12.7644 k = 0.0000 0.0000 0.9983 ( 1879 PWs) bands (ev): -1.6484 -1.6484 -0.4629 -0.4629 4.1967 4.1967 4.5990 4.5990 5.4318 5.4318 5.8321 5.8321 6.3912 6.3912 6.6102 6.6102 7.8519 7.8519 8.0709 8.0709 8.7083 8.7083 8.8546 8.8546 11.6912 11.6912 12.5921 12.5921 k = 0.0000 0.0000 1.0200 ( 1884 PWs) bands (ev): -1.5664 -1.5664 -0.3997 -0.3997 4.1813 4.1813 4.5624 4.5624 5.3743 5.3743 5.8268 5.8268 6.3871 6.3871 6.6408 6.6408 7.8206 7.8206 8.0987 8.0987 8.7392 8.7392 8.8521 8.8521 11.6168 11.6168 12.4274 12.4274 k = 0.0000 0.0000 1.0417 ( 1884 PWs) bands (ev): -1.4859 -1.4859 -0.3370 -0.3370 4.1664 4.1664 4.5288 4.5288 5.3152 5.3152 5.8212 5.8212 6.3829 6.3829 6.6650 6.6650 7.7847 7.7847 8.1287 8.1287 8.7649 8.7649 8.8757 8.8757 11.5429 11.5429 12.2707 12.2707 k = 0.0000 0.0000 1.0634 ( 1890 PWs) bands (ev): -1.4072 -1.4072 -0.2751 -0.2751 4.1520 4.1520 4.4987 4.4987 5.2555 5.2555 5.8148 5.8148 6.3787 6.3787 6.6818 6.6818 7.7466 7.7466 8.1581 8.1581 8.7811 8.7811 8.9299 8.9299 11.4696 11.4696 12.1223 12.1223 k = 0.0000 0.0000 1.0851 ( 1886 PWs) bands (ev): -1.3305 -1.3305 -0.2141 -0.2141 4.1379 4.1379 4.4731 4.4731 5.1961 5.1961 5.8072 5.8072 6.3744 6.3744 6.6911 6.6911 7.7076 7.7076 8.1851 8.1851 8.7972 8.7972 9.0052 9.0052 11.3975 11.3975 11.9828 11.9828 k = 0.0000 0.0000 1.1068 ( 1886 PWs) bands (ev): -1.2563 -1.2563 -0.1544 -0.1544 4.1236 4.1236 4.4527 4.4527 5.1376 5.1376 5.7979 5.7979 6.3701 6.3701 6.6926 6.6926 7.6686 7.6686 8.2079 8.2079 8.8202 8.8202 9.0945 9.0945 11.3268 11.3268 11.8523 11.8523 k = 0.0000 0.0000 1.1285 ( 1890 PWs) bands (ev): -1.1848 -1.1848 -0.0962 -0.0962 4.1087 4.1087 4.4382 4.4382 5.0805 5.0805 5.7867 5.7867 6.3657 6.3657 6.6868 6.6868 7.6303 7.6303 8.2257 8.2257 8.8524 8.8524 9.1944 9.1944 11.2578 11.2578 11.7312 11.7312 k = 0.0000 0.0000 1.1502 ( 1890 PWs) bands (ev): -1.1163 -1.1163 -0.0396 -0.0396 4.0927 4.0927 4.4305 4.4305 5.0254 5.0254 5.7733 5.7733 6.3613 6.3613 6.6743 6.6743 7.5933 7.5933 8.2382 8.2382 8.8945 8.8945 9.3027 9.3027 11.1909 11.1909 11.6199 11.6199 k = 0.0000 0.0000 1.1719 ( 1886 PWs) bands (ev): -1.0510 -1.0510 0.0149 0.0149 4.0755 4.0755 4.4298 4.4298 4.9725 4.9725 5.7572 5.7572 6.3568 6.3568 6.6559 6.6559 7.5582 7.5582 8.2458 8.2458 8.9456 8.9456 9.4176 9.4176 11.1262 11.1262 11.5188 11.5188 k = 0.0000 0.0000 1.1936 ( 1886 PWs) bands (ev): -0.9894 -0.9894 0.0672 0.0672 4.0572 4.0572 4.4362 4.4362 4.9224 4.9224 5.7384 5.7384 6.3520 6.3520 6.6327 6.6327 7.5254 7.5254 8.2494 8.2494 9.0043 9.0043 9.5373 9.5373 11.0638 11.0638 11.4286 11.4286 k = 0.0000 0.0000 1.2153 ( 1886 PWs) bands (ev): -0.9317 -0.9317 0.1169 0.1169 4.0380 4.0380 4.4496 4.4496 4.8751 4.8751 5.7164 5.7164 6.3470 6.3470 6.6060 6.6060 7.4954 7.4954 8.2498 8.2498 9.0688 9.0688 9.6601 9.6601 11.0035 11.0035 11.3503 11.3503 k = 0.0000 0.0000 1.2370 ( 1890 PWs) bands (ev): -0.8780 -0.8780 0.1637 0.1637 4.0185 4.0185 4.4694 4.4694 4.8312 4.8312 5.6910 5.6910 6.3416 6.3416 6.5770 6.5770 7.4682 7.4682 8.2481 8.2481 9.1375 9.1375 9.7836 9.7836 10.9452 10.9452 11.2854 11.2854 k = 0.0000 0.0000 1.2587 ( 1894 PWs) bands (ev): -0.8288 -0.8288 0.2073 0.2073 3.9991 3.9991 4.4949 4.4949 4.7907 4.7907 5.6622 5.6622 6.3358 6.3358 6.5473 6.5473 7.4440 7.4440 8.2450 8.2450 9.2087 9.2087 9.9050 9.9050 10.8886 10.8886 11.2361 11.2361 k = 0.0000 0.0000 1.2804 ( 1894 PWs) bands (ev): -0.7841 -0.7841 0.2474 0.2474 3.9803 3.9803 4.5253 4.5253 4.7539 4.7539 5.6300 5.6300 6.3293 6.3293 6.5184 6.5184 7.4230 7.4230 8.2411 8.2411 9.2809 9.2809 10.0207 10.0207 10.8332 10.8332 11.2050 11.2050 k = 0.0000 0.0000 1.3021 ( 1894 PWs) bands (ev): -0.7442 -0.7442 0.2836 0.2836 3.9626 3.9626 4.5598 4.5598 4.7211 4.7211 5.5946 5.5946 6.3222 6.3222 6.4917 6.4917 7.4049 7.4049 8.2369 8.2369 9.3524 9.3524 10.1263 10.1263 10.7791 10.7791 11.1954 11.1954 k = 0.0000 0.0000 1.3238 ( 1898 PWs) bands (ev): -0.7094 -0.7094 0.3158 0.3158 3.9464 3.9464 4.5970 4.5970 4.6925 4.6925 5.5567 5.5567 6.3143 6.3143 6.4683 6.4683 7.3897 7.3897 8.2327 8.2327 9.4217 9.4217 10.2174 10.2174 10.7265 10.7265 11.2098 11.2098 k = 0.0000 0.0000 1.3455 ( 1902 PWs) bands (ev): -0.6796 -0.6796 0.3435 0.3435 3.9321 3.9321 4.6349 4.6349 4.6687 4.6687 5.5175 5.5175 6.3060 6.3060 6.4490 6.4490 7.3772 7.3772 8.2288 8.2288 9.4869 9.4869 10.2906 10.2906 10.6764 10.6764 11.2489 11.2489 k = 0.0000 0.0000 1.3672 ( 1894 PWs) bands (ev): -0.6551 -0.6551 0.3666 0.3666 3.9199 3.9199 4.6460 4.6460 4.6757 4.6757 5.4787 5.4787 6.2977 6.2977 6.4341 6.4341 7.3672 7.3672 8.2254 8.2254 9.5460 9.5460 10.3450 10.3450 10.6299 10.6299 11.3097 11.3097 k = 0.0000 0.0000 1.3889 ( 1894 PWs) bands (ev): -0.6359 -0.6359 0.3849 0.3849 3.9102 3.9102 4.6310 4.6310 4.7100 4.7100 5.4429 5.4429 6.2901 6.2901 6.4232 6.4232 7.3596 7.3596 8.2226 8.2226 9.5965 9.5965 10.3830 10.3830 10.5888 10.5888 11.3839 11.3839 k = 0.0000 0.0000 1.4106 ( 1898 PWs) bands (ev): -0.6221 -0.6221 0.3980 0.3980 3.9030 3.9030 4.6197 4.6197 4.7390 4.7390 5.4132 5.4132 6.2840 6.2840 6.4159 6.4159 7.3543 7.3543 8.2205 8.2205 9.6355 9.6355 10.4080 10.4080 10.5553 10.5553 11.4585 11.4585 k = 0.0000 0.0000 1.4323 ( 1896 PWs) bands (ev): -0.6138 -0.6138 0.4059 0.4059 3.8987 3.8987 4.6130 4.6130 4.7584 4.7584 5.3933 5.3933 6.2801 6.2801 6.4117 6.4117 7.3512 7.3512 8.2193 8.2193 9.6604 9.6604 10.4230 10.4230 10.5324 10.5324 11.5160 11.5160 k = 0.0000 0.0000 1.4540 ( 1884 PWs) bands (ev): -0.6111 -0.6111 0.4086 0.4086 3.8973 3.8973 4.6108 4.6108 4.7653 4.7653 5.3863 5.3863 6.2788 6.2788 6.4104 6.4104 7.3502 7.3502 8.2189 8.2189 9.6691 9.6691 10.4284 10.4284 10.5239 10.5239 11.5380 11.5380 k = 0.0000 0.0000 1.4540 ( 1884 PWs) bands (ev): -0.6111 -0.6111 0.4086 0.4086 3.8973 3.8973 4.6108 4.6108 4.7653 4.7653 5.3863 5.3863 6.2788 6.2788 6.4104 6.4104 7.3502 7.3502 8.2189 8.2189 9.6691 9.6691 10.4284 10.4284 10.5239 10.5239 11.5380 11.5380 k =-0.0067 0.0183 1.4540 ( 1888 PWs) bands (ev): -0.6123 -0.6123 0.4044 0.4044 3.9013 3.9013 4.6123 4.6123 4.7655 4.7655 5.3865 5.3865 6.2638 6.2638 6.4242 6.4242 7.3499 7.3499 8.2139 8.2139 9.6694 9.6694 10.4309 10.4309 10.5313 10.5313 11.5398 11.5398 k =-0.0134 0.0366 1.4540 ( 1892 PWs) bands (ev): -0.6158 -0.6158 0.3918 0.3918 3.9133 3.9133 4.6170 4.6170 4.7662 4.7662 5.3872 5.3872 6.2300 6.2300 6.4545 6.4545 7.3491 7.3491 8.1992 8.1992 9.6703 9.6703 10.4389 10.4389 10.5528 10.5528 11.5454 11.5454 k =-0.0201 0.0549 1.4540 ( 1888 PWs) bands (ev): -0.6218 -0.6218 0.3711 0.3711 3.9330 3.9330 4.6250 4.6250 4.7673 4.7673 5.3883 5.3883 6.1892 6.1892 6.4895 6.4895 7.3480 7.3480 8.1753 8.1753 9.6721 9.6721 10.4529 10.4529 10.5863 10.5863 11.5551 11.5551 k =-0.0268 0.0732 1.4540 ( 1888 PWs) bands (ev): -0.6301 -0.6301 0.3425 0.3425 3.9598 3.9598 4.6364 4.6364 4.7687 4.7687 5.3898 5.3898 6.1465 6.1465 6.5245 6.5245 7.3464 7.3464 8.1430 8.1430 9.6749 9.6749 10.4732 10.4732 10.6296 10.6296 11.5694 11.5694 k =-0.0335 0.0916 1.4540 ( 1888 PWs) bands (ev): -0.6409 -0.6409 0.3066 0.3066 3.9931 3.9931 4.6512 4.6512 4.7705 4.7705 5.3917 5.3917 6.1040 6.1040 6.5576 6.5576 7.3443 7.3443 8.1034 8.1034 9.6791 9.6791 10.4994 10.4994 10.6805 10.6805 11.5890 11.5890 k =-0.0335 0.0916 1.4540 ( 1888 PWs) bands (ev): -0.6409 -0.6409 0.3066 0.3066 3.9931 3.9931 4.6512 4.6512 4.7705 4.7705 5.3917 5.3917 6.1040 6.1040 6.5576 6.5576 7.3443 7.3443 8.1034 8.1034 9.6791 9.6791 10.4994 10.4994 10.6805 10.6805 11.5890 11.5890 k =-0.0388 0.1060 1.4386 ( 1886 PWs) bands (ev): -0.6524 -0.6524 0.2722 0.2722 4.0235 4.0235 4.6671 4.6671 4.7685 4.7685 5.3951 5.3951 6.0746 6.0746 6.5818 6.5818 7.3429 7.3429 8.0677 8.0677 9.6802 9.6802 10.5220 10.5220 10.7260 10.7260 11.5992 11.5992 k =-0.0441 0.1205 1.4232 ( 1886 PWs) bands (ev): -0.6679 -0.6679 0.2318 0.2318 4.0568 4.0568 4.6883 4.6883 4.7601 4.7601 5.3999 5.3999 6.0552 6.0552 6.6037 6.6037 7.3423 7.3423 8.0290 8.0290 9.6768 9.6768 10.5429 10.5429 10.7749 10.7749 11.5982 11.5982 k =-0.0494 0.1350 1.4077 ( 1890 PWs) bands (ev): -0.6871 -0.6871 0.1861 0.1861 4.0914 4.0914 4.7146 4.7146 4.7466 4.7466 5.4024 5.4024 6.0491 6.0491 6.6230 6.6230 7.3425 7.3425 7.9877 7.9877 9.6703 9.6703 10.5599 10.5599 10.8241 10.8241 11.5942 11.5942 k =-0.0547 0.1495 1.3923 ( 1894 PWs) bands (ev): -0.7100 -0.7100 0.1356 0.1356 4.1258 4.1258 4.7214 4.7214 4.7538 4.7538 5.3996 5.3996 6.0588 6.0588 6.6402 6.6402 7.3436 7.3436 7.9444 7.9444 9.6617 9.6617 10.5700 10.5700 10.8710 10.8710 11.5963 11.5963 k =-0.0600 0.1639 1.3769 ( 1892 PWs) bands (ev): -0.7361 -0.7361 0.0810 0.0810 4.1587 4.1587 4.6974 4.6974 4.7935 4.7935 5.3902 5.3902 6.0842 6.0842 6.6558 6.6558 7.3455 7.3455 7.8997 7.8997 9.6521 9.6521 10.5702 10.5702 10.9146 10.9146 11.6110 11.6110 k =-0.0653 0.1784 1.3615 ( 1890 PWs) bands (ev): -0.7653 -0.7653 0.0231 0.0231 4.1892 4.1892 4.6674 4.6674 4.8414 4.8414 5.3750 5.3750 6.1231 6.1231 6.6709 6.6709 7.3482 7.3482 7.8543 7.8543 9.6418 9.6418 10.5586 10.5586 10.9551 10.9551 11.6419 11.6419 k =-0.0706 0.1929 1.3461 ( 1885 PWs) bands (ev): -0.7972 -0.7972 -0.0375 -0.0375 4.2164 4.2164 4.6327 4.6327 4.8958 4.8958 5.3563 5.3563 6.1713 6.1713 6.6874 6.6874 7.3517 7.3517 7.8088 7.8088 9.6314 9.6314 10.5355 10.5355 10.9936 10.9936 11.6889 11.6889 k =-0.0759 0.2074 1.3307 ( 1887 PWs) bands (ev): -0.8316 -0.8316 -0.1004 -0.1004 4.2400 4.2400 4.5936 4.5936 4.9557 4.9557 5.3364 5.3364 6.2231 6.2231 6.7081 6.7081 7.3559 7.3559 7.7641 7.7641 9.6208 9.6208 10.5030 10.5030 11.0306 11.0306 11.7497 11.7497 k =-0.0812 0.2218 1.3153 ( 1887 PWs) bands (ev): -0.8681 -0.8681 -0.1649 -0.1649 4.2596 4.2596 4.5508 4.5508 5.0197 5.0197 5.3176 5.3176 6.2722 6.2722 6.7365 6.7365 7.3607 7.3607 7.7211 7.7211 9.6100 9.6100 10.4649 10.4649 11.0664 11.0664 11.8214 11.8214 k =-0.0865 0.2363 1.2998 ( 1887 PWs) bands (ev): -0.9064 -0.9064 -0.2305 -0.2305 4.2747 4.2747 4.5054 4.5054 5.0863 5.0863 5.3018 5.3018 6.3127 6.3127 6.7759 6.7759 7.3658 7.3658 7.6812 7.6812 9.5987 9.5987 10.4248 10.4248 11.1008 11.1008 11.9010 11.9010 k =-0.0918 0.2508 1.2844 ( 1893 PWs) bands (ev): -0.9462 -0.9462 -0.2969 -0.2969 4.2836 4.2836 4.4598 4.4598 5.1528 5.1528 5.2910 5.2910 6.3404 6.3404 6.8279 6.8279 7.3705 7.3705 7.6460 7.6460 9.5867 9.5867 10.3866 10.3866 11.1338 11.1338 11.9858 11.9858 k =-0.0971 0.2652 1.2690 ( 1895 PWs) bands (ev): -0.9873 -0.9873 -0.3636 -0.3636 4.2817 4.2817 4.4195 4.4195 5.2126 5.2126 5.2910 5.2910 6.3548 6.3548 6.8903 6.8903 7.3738 7.3738 7.6186 7.6186 9.5737 9.5737 10.3534 10.3534 11.1651 11.1651 12.0733 12.0733 k =-0.1024 0.2797 1.2536 ( 1893 PWs) bands (ev): -1.0294 -1.0294 -0.4303 -0.4303 4.2608 4.2608 4.3935 4.3935 5.2448 5.2448 5.3219 5.3219 6.3575 6.3575 6.9577 6.9577 7.3735 7.3735 7.6033 7.6033 9.5596 9.5596 10.3280 10.3280 11.1951 11.1951 12.1613 12.1613 k =-0.1077 0.2942 1.2382 ( 1889 PWs) bands (ev): -1.0721 -1.0721 -0.4966 -0.4966 4.2191 4.2191 4.3846 4.3846 5.2523 5.2523 5.3794 5.3794 6.3512 6.3512 7.0234 7.0234 7.3676 7.3676 7.6049 7.6049 9.5446 9.5446 10.3126 10.3126 11.2242 11.2242 12.2476 12.2476 k =-0.1130 0.3087 1.2228 ( 1886 PWs) bands (ev): -1.1153 -1.1153 -0.5624 -0.5624 4.1651 4.1651 4.3851 4.3851 5.2563 5.2563 5.4413 5.4413 6.3383 6.3383 7.0805 7.0805 7.3558 7.3558 7.6266 7.6266 9.5296 9.5296 10.3084 10.3084 11.2531 11.2531 12.3298 12.3298 k =-0.1183 0.3231 1.2074 ( 1888 PWs) bands (ev): -1.1588 -1.1588 -0.6272 -0.6272 4.1053 4.1053 4.3892 4.3892 5.2618 5.2618 5.5015 5.5015 6.3206 6.3206 7.1234 7.1234 7.3410 7.3410 7.6673 7.6673 9.5162 9.5162 10.3163 10.3163 11.2827 11.2827 12.4059 12.4059 k =-0.1236 0.3376 1.1919 ( 1886 PWs) bands (ev): -1.2022 -1.2022 -0.6910 -0.6910 4.0428 4.0428 4.3944 4.3944 5.2696 5.2696 5.5583 5.5583 6.2994 6.2994 7.1490 7.1490 7.3276 7.3276 7.7223 7.7223 9.5065 9.5065 10.3364 10.3364 11.3138 11.3138 12.4742 12.4742 k =-0.1289 0.3521 1.1765 ( 1888 PWs) bands (ev): -1.2454 -1.2454 -0.7535 -0.7535 3.9791 3.9791 4.3997 4.3997 5.2798 5.2798 5.6109 5.6109 6.2758 6.2758 7.1567 7.1567 7.3190 7.3190 7.7851 7.7851 9.5032 9.5032 10.3682 10.3682 11.3477 11.3477 12.5334 12.5334 k =-0.1342 0.3666 1.1611 ( 1894 PWs) bands (ev): -1.2882 -1.2882 -0.8145 -0.8145 3.9153 3.9153 4.4047 4.4047 5.2924 5.2924 5.6590 5.6590 6.2506 6.2506 7.1495 7.1495 7.3155 7.3155 7.8488 7.8488 9.5089 9.5089 10.4112 10.4112 11.3854 11.3854 12.5831 12.5831 k =-0.1395 0.3810 1.1457 ( 1890 PWs) bands (ev): -1.3304 -1.3304 -0.8740 -0.8740 3.8518 3.8518 4.4092 4.4092 5.3071 5.3071 5.7025 5.7025 6.2244 6.2244 7.1324 7.1324 7.3150 7.3150 7.9076 7.9076 9.5259 9.5259 10.4646 10.4646 11.4282 11.4282 12.6236 12.6236 k =-0.1448 0.3955 1.1303 ( 1890 PWs) bands (ev): -1.3719 -1.3719 -0.9317 -0.9317 3.7891 3.7891 4.4131 4.4131 5.3237 5.3237 5.7414 5.7414 6.1979 6.1979 7.1095 7.1095 7.3148 7.3148 7.9573 7.9573 9.5559 9.5559 10.5275 10.5275 11.4774 11.4774 12.6558 12.6558 k =-0.1501 0.4100 1.1149 ( 1890 PWs) bands (ev): -1.4124 -1.4124 -0.9875 -0.9875 3.7277 3.7277 4.4163 4.4163 5.3420 5.3420 5.7758 5.7758 6.1717 6.1717 7.0834 7.0834 7.3133 7.3133 7.9953 7.9953 9.5990 9.5990 10.5993 10.5993 11.5342 11.5342 12.6809 12.6809 k =-0.1554 0.4245 1.0995 ( 1886 PWs) bands (ev): -1.4520 -1.4520 -1.0414 -1.0414 3.6677 3.6677 4.4187 4.4187 5.3619 5.3619 5.8059 5.8059 6.1463 6.1463 7.0555 7.0555 7.3097 7.3097 8.0208 8.0208 9.6541 9.6541 10.6794 10.6794 11.5999 11.5999 12.7006 12.7006 k =-0.1607 0.4389 1.0840 ( 1888 PWs) bands (ev): -1.4903 -1.4903 -1.0932 -1.0932 3.6094 3.6094 4.4204 4.4204 5.3831 5.3831 5.8316 5.8316 6.1225 6.1225 7.0264 7.0264 7.3035 7.3035 8.0345 8.0345 9.7183 9.7183 10.7674 10.7674 11.6753 11.6753 12.7165 12.7165 k =-0.1660 0.4534 1.0686 ( 1884 PWs) bands (ev): -1.5274 -1.5274 -1.1429 -1.1429 3.5531 3.5531 4.4214 4.4214 5.4055 5.4055 5.8530 5.8530 6.1012 6.1012 6.9966 6.9966 7.2944 7.2944 8.0381 8.0381 9.7883 9.7883 10.8631 10.8631 11.7610 11.7610 12.7302 12.7302 k =-0.1713 0.4679 1.0532 ( 1882 PWs) bands (ev): -1.5631 -1.5631 -1.1903 -1.1903 3.4989 3.4989 4.4216 4.4216 5.4288 5.4288 5.8696 5.8696 6.0834 6.0834 6.9662 6.9662 7.2822 7.2822 8.0336 8.0336 9.8603 9.8603 10.9664 10.9664 11.8573 11.8573 12.7432 12.7432 k =-0.1767 0.4824 1.0378 ( 1880 PWs) bands (ev): -1.5973 -1.5973 -1.2355 -1.2355 3.4470 3.4470 4.4212 4.4212 5.4526 5.4526 5.8810 5.8810 6.0706 6.0706 6.9353 6.9353 7.2668 7.2668 8.0233 8.0233 9.9308 9.9308 11.0769 11.0769 11.9639 11.9639 12.7572 12.7572 k =-0.1820 0.4968 1.0224 ( 1874 PWs) bands (ev): -1.6300 -1.6300 -1.2784 -1.2784 3.3974 3.3974 4.4201 4.4201 5.4769 5.4769 5.8866 5.8866 6.0639 6.0639 6.9041 6.9041 7.2483 7.2483 8.0090 8.0090 9.9971 9.9971 11.1937 11.1937 12.0801 12.0801 12.7739 12.7739 k =-0.1873 0.5113 1.0070 ( 1876 PWs) bands (ev): -1.6610 -1.6610 -1.3188 -1.3188 3.3504 3.3504 4.4185 4.4185 5.5011 5.5011 5.8868 5.8868 6.0637 6.0637 6.8727 6.8727 7.2267 7.2267 7.9923 7.9923 10.0574 10.0574 11.3151 11.3151 12.2049 12.2049 12.7952 12.7952 k =-0.1926 0.5258 0.9915 ( 1879 PWs) bands (ev): -1.6903 -1.6903 -1.3568 -1.3568 3.3061 3.3061 4.4164 4.4164 5.5248 5.5248 5.8829 5.8829 6.0694 6.0694 6.8411 6.8411 7.2020 7.2020 7.9745 7.9745 10.1108 10.1108 11.4387 11.4387 12.3368 12.3368 12.8233 12.8233 k =-0.1979 0.5403 0.9761 ( 1875 PWs) bands (ev): -1.7179 -1.7179 -1.3924 -1.3924 3.2644 3.2644 4.4138 4.4138 5.5476 5.5476 5.8771 5.8771 6.0796 6.0796 6.8095 6.8095 7.1747 7.1747 7.9566 7.9566 10.1573 10.1573 11.5611 11.5611 12.4743 12.4743 12.8608 12.8608 k =-0.2032 0.5547 0.9607 ( 1876 PWs) bands (ev): -1.7436 -1.7436 -1.4254 -1.4254 3.2255 3.2255 4.4110 4.4110 5.5687 5.5687 5.8714 5.8714 6.0929 6.0929 6.7782 6.7782 7.1450 7.1450 7.9393 7.9393 10.1970 10.1970 11.6782 11.6782 12.6154 12.6154 12.9105 12.9105 k =-0.2085 0.5692 0.9453 ( 1878 PWs) bands (ev): -1.7674 -1.7674 -1.4559 -1.4559 3.1895 3.1895 4.4079 4.4079 5.5873 5.5873 5.8678 5.8678 6.1082 6.1082 6.7473 6.7473 7.1134 7.1134 7.9231 7.9231 10.2307 10.2307 11.7858 11.7858 12.7583 12.7583 12.9751 12.9751 k =-0.2138 0.5837 0.9299 ( 1878 PWs) bands (ev): -1.7893 -1.7893 -1.4838 -1.4838 3.1565 3.1565 4.4047 4.4047 5.6028 5.6028 5.8675 5.8675 6.1247 6.1247 6.7171 6.7171 7.0803 7.0803 7.9082 7.9082 10.2589 10.2589 11.8804 11.8804 12.9008 12.9008 13.0565 13.0565 k =-0.2191 0.5982 0.9145 ( 1882 PWs) bands (ev): -1.8092 -1.8092 -1.5091 -1.5091 3.1264 3.1264 4.4014 4.4014 5.6144 5.6144 5.8714 5.8714 6.1417 6.1417 6.6880 6.6880 7.0464 7.0464 7.8947 7.8947 10.2825 10.2825 11.9597 11.9597 13.0410 13.0410 13.1543 13.1543 k =-0.2244 0.6126 0.8991 ( 1876 PWs) bands (ev): -1.8271 -1.8271 -1.5319 -1.5319 3.0994 3.0994 4.3982 4.3982 5.6223 5.6223 5.8797 5.8797 6.1588 6.1588 6.6605 6.6605 7.0122 7.0122 7.8829 7.8829 10.3021 10.3021 12.0236 12.0236 13.1773 13.1773 13.2657 13.2657 k =-0.2297 0.6271 0.8836 ( 1882 PWs) bands (ev): -1.8429 -1.8429 -1.5519 -1.5519 3.0754 3.0754 4.3951 4.3951 5.6266 5.6266 5.8917 5.8917 6.1752 6.1752 6.6350 6.6350 6.9783 6.9783 7.8725 7.8725 10.3181 10.3181 12.0732 12.0732 13.3087 13.3087 13.3853 13.3853 k =-0.2350 0.6416 0.8682 ( 1880 PWs) bands (ev): -1.8567 -1.8567 -1.5694 -1.5694 3.0546 3.0546 4.3923 4.3923 5.6282 5.6282 5.9066 5.9066 6.1904 6.1904 6.6122 6.6122 6.9457 6.9457 7.8637 7.8637 10.3312 10.3312 12.1108 12.1108 13.4324 13.4324 13.5076 13.5076 k =-0.2403 0.6561 0.8528 ( 1876 PWs) bands (ev): -1.8685 -1.8685 -1.5841 -1.5841 3.0370 3.0370 4.3898 4.3898 5.6281 5.6281 5.9229 5.9229 6.2036 6.2036 6.5927 6.5927 6.9151 6.9151 7.8564 7.8564 10.3417 10.3417 12.1387 12.1387 13.5446 13.5446 13.6276 13.6276 k =-0.2456 0.6705 0.8374 ( 1872 PWs) bands (ev): -1.8781 -1.8781 -1.5962 -1.5962 3.0225 3.0225 4.3876 4.3876 5.6270 5.6270 5.9392 5.9392 6.2144 6.2144 6.5770 6.5770 6.8876 6.8876 7.8505 7.8505 10.3498 10.3498 12.1589 12.1589 13.6411 13.6411 13.7398 13.7398 k =-0.2509 0.6850 0.8220 ( 1877 PWs) bands (ev): -1.8856 -1.8856 -1.6056 -1.6056 3.0112 3.0112 4.3859 4.3859 5.6255 5.6255 5.9540 5.9540 6.2222 6.2222 6.5654 6.5654 6.8642 6.8642 7.8460 7.8460 10.3559 10.3559 12.1732 12.1732 13.7192 13.7192 13.8375 13.8375 k =-0.2562 0.6995 0.8066 ( 1882 PWs) bands (ev): -1.8909 -1.8909 -1.6124 -1.6124 3.0031 3.0031 4.3846 4.3846 5.6241 5.6241 5.9659 5.9659 6.2272 6.2272 6.5577 6.5577 6.8462 6.8462 7.8428 7.8428 10.3602 10.3602 12.1826 12.1826 13.7767 13.7767 13.9137 13.9137 k =-0.2615 0.7140 0.7912 ( 1886 PWs) bands (ev): -1.8942 -1.8942 -1.6164 -1.6164 2.9983 2.9983 4.3838 4.3838 5.6232 5.6232 5.9736 5.9736 6.2299 6.2299 6.5535 6.5535 6.8348 6.8348 7.8409 7.8409 10.3627 10.3627 12.1880 12.1880 13.8120 13.8120 13.9624 13.9624 k =-0.2668 0.7284 0.7757 ( 1888 PWs) bands (ev): -1.8952 -1.8952 -1.6178 -1.6178 2.9966 2.9966 4.3836 4.3836 5.6228 5.6228 5.9763 5.9763 6.2306 6.2306 6.5522 6.5522 6.8310 6.8310 7.8403 7.8403 10.3635 10.3635 12.1897 12.1897 13.8239 13.8239 13.9791 13.9791 k =-0.2668 0.7284 0.7757 ( 1888 PWs) bands (ev): -1.8952 -1.8952 -1.6178 -1.6178 2.9966 2.9966 4.3836 4.3836 5.6228 5.6228 5.9763 5.9763 6.2306 6.2306 6.5522 6.5522 6.8310 6.8310 7.8403 7.8403 10.3635 10.3635 12.1897 12.1897 13.8239 13.8239 13.9791 13.9791 k =-0.2614 0.7139 0.7602 ( 1888 PWs) bands (ev): -1.9047 -1.9047 -1.5751 -1.5751 2.9916 2.9916 4.3679 4.3679 5.6105 5.6105 5.9693 5.9693 6.2072 6.2072 6.5573 6.5573 6.7940 6.7940 7.7913 7.7913 10.4763 10.4763 12.2536 12.2536 13.7993 13.7993 14.0410 14.0410 k =-0.2561 0.6993 0.7447 ( 1884 PWs) bands (ev): -1.9213 -1.9213 -1.5362 -1.5362 2.9987 2.9987 4.3570 4.3570 5.5954 5.5954 5.9618 5.9618 6.1865 6.1865 6.5607 6.5607 6.7568 6.7568 7.7476 7.7476 10.5885 10.5885 12.3255 12.3255 13.7736 13.7736 14.0975 14.0975 k =-0.2508 0.6847 0.7292 ( 1872 PWs) bands (ev): -1.9449 -1.9449 -1.5013 -1.5013 3.0179 3.0179 4.3514 4.3514 5.5773 5.5773 5.9542 5.9542 6.1686 6.1686 6.5616 6.5616 6.7203 6.7203 7.7092 7.7092 10.6997 10.6997 12.4046 12.4046 13.7477 13.7477 14.1479 14.1479 k =-0.2454 0.6702 0.7137 ( 1872 PWs) bands (ev): -1.9753 -1.9753 -1.4709 -1.4709 3.0489 3.0489 4.3512 4.3512 5.5558 5.5558 5.9464 5.9464 6.1537 6.1537 6.5588 6.5588 6.6863 6.6863 7.6760 7.6760 10.8093 10.8093 12.4901 12.4901 13.7221 13.7221 14.1917 14.1917 k =-0.2401 0.6556 0.6982 ( 1876 PWs) bands (ev): -2.0120 -2.0120 -1.4450 -1.4450 3.0913 3.0913 4.3566 4.3566 5.5309 5.5309 5.9386 5.9386 6.1418 6.1418 6.5504 6.5504 6.6576 6.6576 7.6474 7.6474 10.9168 10.9168 12.5807 12.5807 13.6978 13.6978 14.2289 14.2289 k =-0.2348 0.6410 0.6827 ( 1876 PWs) bands (ev): -2.0547 -2.0547 -1.4238 -1.4238 3.1444 3.1444 4.3674 4.3674 5.5023 5.5023 5.9311 5.9311 6.1329 6.1329 6.5347 6.5347 6.6371 6.6371 7.6232 7.6232 11.0217 11.0217 12.6749 12.6749 13.6759 13.6759 14.2596 14.2596 k =-0.2294 0.6265 0.6671 ( 1876 PWs) bands (ev): -2.1028 -2.1028 -1.4073 -1.4073 3.2077 3.2077 4.3835 4.3835 5.4700 5.4700 5.9244 5.9244 6.1271 6.1271 6.5128 6.5128 6.6246 6.6246 7.6027 7.6027 11.1233 11.1233 12.7706 12.7706 13.6582 13.6582 14.2840 14.2840 k =-0.2241 0.6119 0.6516 ( 1878 PWs) bands (ev): -2.1557 -2.1557 -1.3956 -1.3956 3.2804 3.2804 4.4041 4.4041 5.4344 5.4344 5.9188 5.9188 6.1245 6.1245 6.4885 6.4885 6.6173 6.6173 7.5854 7.5854 11.2209 11.2209 12.8646 12.8646 13.6475 13.6475 14.3025 14.3025 k =-0.2187 0.5973 0.6361 ( 1874 PWs) bands (ev): -2.2129 -2.2129 -1.3887 -1.3887 3.3618 3.3618 4.4283 4.4283 5.3963 5.3963 5.9146 5.9146 6.1251 6.1251 6.4649 6.4649 6.6126 6.6126 7.5709 7.5709 11.3137 11.3137 12.9522 12.9522 13.6482 13.6482 14.3157 14.3157 k =-0.2134 0.5827 0.6206 ( 1874 PWs) bands (ev): -2.2737 -2.2737 -1.3865 -1.3865 3.4509 3.4509 4.4546 4.4546 5.3572 5.3572 5.9121 5.9121 6.1291 6.1291 6.4440 6.4440 6.6091 6.6091 7.5589 7.5589 11.4009 11.4009 13.0270 13.0270 13.6660 13.6660 14.3246 14.3246 k =-0.2081 0.5682 0.6051 ( 1876 PWs) bands (ev): -2.3377 -2.3377 -1.3887 -1.3887 3.5468 3.5468 4.4807 4.4807 5.3191 5.3191 5.9116 5.9116 6.1367 6.1367 6.4265 6.4265 6.6060 6.6060 7.5491 7.5491 11.4818 11.4818 13.0822 13.0822 13.7068 13.7068 14.3300 14.3300 k =-0.2027 0.5536 0.5896 ( 1884 PWs) bands (ev): -2.4042 -2.4042 -1.3954 -1.3954 3.6485 3.6485 4.5040 4.5040 5.2851 5.2851 5.9131 5.9131 6.1482 6.1482 6.4129 6.4129 6.6032 6.6032 7.5416 7.5416 11.5554 11.5554 13.1146 13.1146 13.7727 13.7727 14.3336 14.3336 k =-0.1974 0.5390 0.5741 ( 1872 PWs) bands (ev): -2.4728 -2.4728 -1.4059 -1.4059 3.7549 3.7549 4.5210 4.5210 5.2587 5.2587 5.9168 5.9168 6.1639 6.1639 6.4034 6.4034 6.6007 6.6007 7.5364 7.5364 11.6211 11.6211 13.1261 13.1261 13.8593 13.8593 14.3378 14.3378 k =-0.1921 0.5245 0.5585 ( 1868 PWs) bands (ev): -2.5429 -2.5429 -1.4204 -1.4204 3.8644 3.8644 4.5285 4.5285 5.2433 5.2433 5.9224 5.9224 6.1839 6.1839 6.3983 6.3983 6.5985 6.5985 7.5336 7.5336 11.6782 11.6782 13.1218 13.1218 13.9558 13.9558 14.3482 14.3482 k =-0.1867 0.5099 0.5430 ( 1868 PWs) bands (ev): -2.6142 -2.6142 -1.4383 -1.4383 3.9751 3.9751 4.5244 4.5244 5.2416 5.2416 5.9296 5.9296 6.2084 6.2084 6.3978 6.3978 6.5972 6.5972 7.5333 7.5333 11.7262 11.7262 13.1069 13.1069 14.0448 14.0448 14.3767 14.3767 k =-0.1814 0.4953 0.5275 ( 1870 PWs) bands (ev): -2.6861 -2.6861 -1.4593 -1.4593 4.0833 4.0833 4.5104 4.5104 5.2537 5.2537 5.9383 5.9383 6.2366 6.2366 6.4029 6.4029 6.5974 6.5974 7.5361 7.5361 11.7649 11.7649 13.0850 13.0850 14.1030 14.1030 14.4423 14.4423 k =-0.1761 0.4808 0.5120 ( 1870 PWs) bands (ev): -2.7584 -2.7584 -1.4832 -1.4832 4.1808 4.1808 4.4949 4.4949 5.2777 5.2777 5.9483 5.9483 6.2666 6.2666 6.4152 6.4152 6.6007 6.6007 7.5425 7.5425 11.7941 11.7941 13.0587 13.0587 14.1219 14.1219 14.5507 14.5507 k =-0.1707 0.4662 0.4965 ( 1874 PWs) bands (ev): -2.8306 -2.8306 -1.5096 -1.5096 4.2463 4.2463 4.5003 4.5003 5.3103 5.3103 5.9593 5.9593 6.2951 6.2951 6.4357 6.4357 6.6101 6.6101 7.5529 7.5529 11.8141 11.8141 13.0295 13.0295 14.1132 14.1132 14.6877 14.6877 k =-0.1654 0.4516 0.4810 ( 1866 PWs) bands (ev): -2.9026 -2.9026 -1.5381 -1.5381 4.2543 4.2543 4.5538 4.5538 5.3480 5.3480 5.9714 5.9714 6.3191 6.3191 6.4623 6.4623 6.6317 6.6317 7.5684 7.5684 11.8252 11.8252 12.9985 12.9985 14.0880 14.0880 14.8409 14.8409 k =-0.1601 0.4371 0.4654 ( 1878 PWs) bands (ev): -2.9739 -2.9739 -1.5684 -1.5684 4.2190 4.2190 4.6419 4.6419 5.3877 5.3877 5.9845 5.9845 6.3380 6.3380 6.4867 6.4867 6.6741 6.6741 7.5897 7.5897 11.8282 11.8282 12.9663 12.9663 14.0517 14.0517 15.0037 15.0037 k =-0.1547 0.4225 0.4499 ( 1880 PWs) bands (ev): -3.0444 -3.0444 -1.6002 -1.6002 4.1651 4.1651 4.7407 4.7407 5.4275 5.4275 5.9988 5.9988 6.3538 6.3538 6.5031 6.5031 6.7417 6.7417 7.6180 7.6180 11.8238 11.8238 12.9335 12.9335 14.0070 14.0070 15.1728 15.1728 k =-0.1494 0.4079 0.4344 ( 1880 PWs) bands (ev): -3.1138 -3.1138 -1.6332 -1.6332 4.1031 4.1031 4.8392 4.8392 5.4658 5.4658 6.0145 6.0145 6.3679 6.3679 6.5126 6.5126 6.8313 6.8313 7.6545 7.6545 11.8128 11.8128 12.9004 12.9004 13.9554 13.9554 15.3461 15.3461 k =-0.1441 0.3934 0.4189 ( 1872 PWs) bands (ev): -3.1819 -3.1819 -1.6670 -1.6670 4.0373 4.0373 4.9329 4.9329 5.5020 5.5020 6.0318 6.0318 6.3813 6.3813 6.5186 6.5186 6.9377 6.9377 7.7006 7.7006 11.7964 11.7964 12.8674 12.8674 13.8984 13.8984 15.5209 15.5209 k =-0.1387 0.3788 0.4034 ( 1872 PWs) bands (ev): -3.2486 -3.2486 -1.7015 -1.7015 3.9698 3.9698 5.0190 5.0190 5.5357 5.5357 6.0505 6.0505 6.3945 6.3945 6.5233 6.5233 7.0566 7.0566 7.7577 7.7577 11.7755 11.7755 12.8347 12.8347 13.8369 13.8369 15.6903 15.6903 k =-0.1334 0.3642 0.3879 ( 1872 PWs) bands (ev): -3.3137 -3.3137 -1.7364 -1.7364 3.9018 3.9018 5.0958 5.0958 5.5668 5.5668 6.0705 6.0705 6.4078 6.4078 6.5278 6.5278 7.1854 7.1854 7.8271 7.8271 11.7513 11.7513 12.8025 12.8025 13.7722 13.7722 15.8062 15.8062 k =-0.1280 0.3496 0.3724 ( 1868 PWs) bands (ev): -3.3770 -3.3770 -1.7713 -1.7713 3.8342 3.8342 5.1623 5.1623 5.5955 5.5955 6.0912 6.0912 6.4216 6.4216 6.5328 6.5328 7.3216 7.3216 7.9103 7.9103 11.7248 11.7248 12.7710 12.7710 13.7053 13.7053 15.7939 15.7939 k =-0.1227 0.3351 0.3568 ( 1868 PWs) bands (ev): -3.4384 -3.4384 -1.8062 -1.8062 3.7675 3.7675 5.2183 5.2183 5.6220 5.6220 6.1120 6.1120 6.4360 6.4360 6.5384 6.5384 7.4629 7.4629 8.0083 8.0083 11.6971 11.6971 12.7402 12.7402 13.6370 13.6370 15.7479 15.7479 k =-0.1174 0.3205 0.3413 ( 1872 PWs) bands (ev): -3.4978 -3.4978 -1.8408 -1.8408 3.7021 3.7021 5.2642 5.2642 5.6464 5.6464 6.1320 6.1320 6.4514 6.4514 6.5446 6.5446 7.6077 7.6077 8.1215 8.1215 11.6692 11.6692 12.7104 12.7104 13.5683 13.5683 15.6965 15.6965 k =-0.1120 0.3059 0.3258 ( 1874 PWs) bands (ev): -3.5551 -3.5551 -1.8749 -1.8749 3.6385 3.6385 5.3006 5.3006 5.6689 5.6689 6.1503 6.1503 6.4681 6.4681 6.5510 6.5510 7.7544 7.7544 8.2501 8.2501 11.6423 11.6423 12.6816 12.6816 13.5000 13.5000 15.6429 15.6429 k =-0.1067 0.2914 0.3103 ( 1874 PWs) bands (ev): -3.6103 -3.6103 -1.9083 -1.9083 3.5768 3.5768 5.3288 5.3288 5.6897 5.6897 6.1666 6.1666 6.4861 6.4861 6.5575 6.5575 7.9018 7.9018 8.3931 8.3931 11.6174 11.6174 12.6538 12.6538 13.4329 13.4329 15.5877 15.5877 k =-0.1014 0.2768 0.2948 ( 1868 PWs) bands (ev): -3.6631 -3.6631 -1.9409 -1.9409 3.5172 3.5172 5.3500 5.3500 5.7088 5.7088 6.1805 6.1805 6.5053 6.5053 6.5640 6.5640 8.0491 8.0491 8.5492 8.5492 11.5957 11.5957 12.6270 12.6270 13.3677 13.3677 15.5310 15.5310 k =-0.0960 0.2622 0.2793 ( 1868 PWs) bands (ev): -3.7135 -3.7135 -1.9725 -1.9725 3.4600 3.4600 5.3651 5.3651 5.7263 5.7263 6.1921 6.1921 6.5251 6.5251 6.5704 6.5704 8.1954 8.1954 8.7167 8.7167 11.5784 11.5784 12.6014 12.6014 13.3051 13.3051 15.4722 15.4722 k =-0.0907 0.2477 0.2638 ( 1874 PWs) bands (ev): -3.7616 -3.7616 -2.0031 -2.0031 3.4053 3.4053 5.3756 5.3756 5.7422 5.7422 6.2017 6.2017 6.5446 6.5446 6.5773 6.5773 8.3399 8.3399 8.8934 8.8934 11.5666 11.5666 12.5768 12.5768 13.2458 13.2458 15.4111 15.4111 k =-0.0854 0.2331 0.2482 ( 1882 PWs) bands (ev): -3.8072 -3.8072 -2.0324 -2.0324 3.3532 3.3532 5.3821 5.3821 5.7565 5.7565 6.2097 6.2097 6.5614 6.5614 6.5867 6.5867 8.4816 8.4816 9.0775 9.0775 11.5615 11.5615 12.5532 12.5532 13.1907 13.1907 15.3471 15.3471 k =-0.0800 0.2185 0.2327 ( 1886 PWs) bands (ev): -3.8502 -3.8502 -2.0604 -2.0604 3.3039 3.3039 5.3856 5.3856 5.7693 5.7693 6.2165 6.2165 6.5721 6.5721 6.6016 6.6016 8.6192 8.6192 9.2671 9.2671 11.5645 11.5645 12.5306 12.5306 13.1404 13.1404 15.2797 15.2797 k =-0.0747 0.2040 0.2172 ( 1895 PWs) bands (ev): -3.8906 -3.8906 -2.0870 -2.0870 3.2574 3.2574 5.3867 5.3867 5.7806 5.7806 6.2223 6.2223 6.5779 6.5779 6.6206 6.6206 8.7512 8.7512 9.4607 9.4607 11.5767 11.5767 12.5089 12.5089 13.0959 13.0959 15.2082 15.2082 k =-0.0694 0.1894 0.2017 ( 1901 PWs) bands (ev): -3.9285 -3.9285 -2.1121 -2.1121 3.2137 3.2137 5.3860 5.3860 5.7906 5.7906 6.2276 6.2276 6.5816 6.5816 6.6406 6.6406 8.8758 8.8758 9.6565 9.6565 11.5991 11.5991 12.4879 12.4879 13.0582 13.0582 15.1321 15.1321 k =-0.0640 0.1748 0.1862 ( 1899 PWs) bands (ev): -3.9636 -3.9636 -2.1356 -2.1356 3.1731 3.1731 5.3840 5.3840 5.7993 5.7993 6.2325 6.2325 6.5842 6.5842 6.6606 6.6606 8.9915 8.9915 9.8530 9.8530 11.6325 11.6325 12.4678 12.4678 13.0281 13.0281 15.0508 15.0508 k =-0.0587 0.1603 0.1707 ( 1897 PWs) bands (ev): -3.9960 -3.9960 -2.1574 -2.1574 3.1356 3.1356 5.3811 5.3811 5.8067 5.8067 6.2371 6.2371 6.5862 6.5862 6.6799 6.6799 9.0969 9.0969 10.0485 10.0485 11.6770 11.6770 12.4486 12.4486 13.0069 13.0069 14.9637 14.9637 k =-0.0534 0.1457 0.1551 ( 1897 PWs) bands (ev): -4.0258 -4.0258 -2.1776 -2.1776 3.1011 3.1011 5.3775 5.3775 5.8130 5.8130 6.2414 6.2414 6.5877 6.5877 6.6983 6.6983 9.1910 9.1910 10.2410 10.2410 11.7322 11.7322 12.4307 12.4307 12.9955 12.9955 14.8707 14.8707 k =-0.0480 0.1311 0.1396 ( 1901 PWs) bands (ev): -4.0527 -4.0527 -2.1959 -2.1959 3.0698 3.0698 5.3737 5.3737 5.8182 5.8182 6.2455 6.2455 6.5889 6.5889 6.7154 6.7154 9.2731 9.2731 10.4283 10.4283 11.7967 11.7967 12.4150 12.4150 12.9948 12.9948 14.7716 14.7716 k =-0.0427 0.1165 0.1241 ( 1901 PWs) bands (ev): -4.0769 -4.0769 -2.2125 -2.2125 3.0416 3.0416 5.3697 5.3697 5.8225 5.8225 6.2494 6.2494 6.5898 6.5898 6.7312 6.7312 9.3432 9.3432 10.6080 10.6080 11.8676 11.8676 12.4031 12.4031 13.0057 13.0057 14.6667 14.6667 k =-0.0373 0.1020 0.1086 ( 1901 PWs) bands (ev): -4.0983 -4.0983 -2.2272 -2.2272 3.0167 3.0167 5.3659 5.3659 5.8259 5.8259 6.2530 6.2530 6.5906 6.5906 6.7456 6.7456 9.4017 9.4017 10.7772 10.7772 11.9406 11.9406 12.3977 12.3977 13.0282 13.0282 14.5569 14.5569 k =-0.0320 0.0874 0.0931 ( 1901 PWs) bands (ev): -4.1168 -4.1168 -2.2400 -2.2400 2.9951 2.9951 5.3622 5.3622 5.8287 5.8287 6.2563 6.2563 6.5912 6.5912 6.7582 6.7582 9.4494 9.4494 10.9325 10.9325 12.0090 12.0090 12.4038 12.4038 13.0616 13.0616 14.4438 14.4438 k =-0.0267 0.0728 0.0776 ( 1907 PWs) bands (ev): -4.1326 -4.1326 -2.2509 -2.2509 2.9767 2.9767 5.3588 5.3588 5.8308 5.8308 6.2592 6.2592 6.5916 6.5916 6.7691 6.7691 9.4873 9.4873 11.0705 11.0705 12.0643 12.0643 12.4273 12.4273 13.1040 13.1040 14.3301 14.3301 k =-0.0213 0.0583 0.0621 ( 1901 PWs) bands (ev): -4.1455 -4.1455 -2.2598 -2.2598 2.9617 2.9617 5.3560 5.3560 5.8325 5.8325 6.2616 6.2616 6.5920 6.5920 6.7782 6.7782 9.5165 9.5165 11.1879 11.1879 12.1004 12.1004 12.4711 12.4711 13.1517 13.1517 14.2199 14.2199 k =-0.0160 0.0437 0.0465 ( 1901 PWs) bands (ev): -4.1555 -4.1555 -2.2668 -2.2668 2.9500 2.9500 5.3537 5.3537 5.8337 5.8337 6.2636 6.2636 6.5923 6.5923 6.7854 6.7854 9.5380 9.5380 11.2818 11.2818 12.1187 12.1187 12.5292 12.5292 13.1992 13.1992 14.1193 14.1193 k =-0.0107 0.0291 0.0310 ( 1901 PWs) bands (ev): -4.1627 -4.1627 -2.2718 -2.2718 2.9416 2.9416 5.3521 5.3521 5.8345 5.8345 6.2650 6.2650 6.5925 6.5925 6.7905 6.7905 9.5527 9.5527 11.3502 11.3502 12.1258 12.1258 12.5879 12.5879 13.2398 13.2398 14.0365 14.0365 k =-0.0053 0.0146 0.0155 ( 1907 PWs) bands (ev): -4.1670 -4.1670 -2.2748 -2.2748 2.9366 2.9366 5.3509 5.3509 5.8350 5.8350 6.2659 6.2659 6.5926 6.5926 6.7936 6.7936 9.5613 9.5613 11.3917 11.3917 12.1277 12.1277 12.6318 12.6318 13.2669 13.2669 13.9810 13.9810 k = 0.0000 0.0000 0.0000 ( 1907 PWs) bands (ev): -4.1684 -4.1684 -2.2758 -2.2758 2.9349 2.9349 5.3506 5.3506 5.8351 5.8351 6.2662 6.2662 6.5926 6.5926 6.7947 6.7947 9.5641 9.5641 11.4056 11.4056 12.1280 12.1280 12.6482 12.6482 13.2763 13.2763 13.9614 13.9614 k = 0.0000 0.0000 0.0000 ( 1907 PWs) bands (ev): -4.1684 -4.1684 -2.2758 -2.2758 2.9349 2.9349 5.3506 5.3506 5.8351 5.8351 6.2662 6.2662 6.5926 6.5926 6.7947 6.7947 9.5641 9.5641 11.4056 11.4056 12.1280 12.1280 12.6482 12.6482 13.2763 13.2763 13.9614 13.9614 k = 0.0200 0.0073-0.0000 ( 1907 PWs) bands (ev): -4.1672 -4.1672 -2.2789 -2.2789 2.9403 2.9403 5.3506 5.3506 5.8352 5.8352 6.2663 6.2663 6.5924 6.5924 6.7947 6.7947 9.5572 9.5572 11.4067 11.4067 12.1139 12.1139 12.6361 12.6361 13.2907 13.2907 13.9799 13.9799 k = 0.0400 0.0146-0.0000 ( 1903 PWs) bands (ev): -4.1633 -4.1633 -2.2882 -2.2882 2.9566 2.9566 5.3506 5.3506 5.8357 5.8357 6.2666 6.2666 6.5918 6.5918 6.7947 6.7947 9.5366 9.5366 11.4087 11.4087 12.0751 12.0751 12.6027 12.6027 13.3308 13.3308 14.0331 14.0331 k = 0.0600 0.0220-0.0000 ( 1903 PWs) bands (ev): -4.1570 -4.1570 -2.3036 -2.3036 2.9835 2.9835 5.3506 5.3506 5.8364 5.8364 6.2671 6.2671 6.5908 6.5908 6.7947 6.7947 9.5029 9.5029 11.4083 11.4083 12.0204 12.0204 12.5545 12.5545 13.3902 13.3902 14.1153 14.1153 k = 0.0800 0.0293-0.0000 ( 1903 PWs) bands (ev): -4.1482 -4.1482 -2.3248 -2.3248 3.0207 3.0207 5.3506 5.3506 5.8374 5.8374 6.2678 6.2678 6.5894 6.5894 6.7948 6.7948 9.4565 9.4565 11.3988 11.3988 11.9625 11.9625 12.4973 12.4973 13.4629 13.4629 14.2194 14.2194 k = 0.1000 0.0366-0.0000 ( 1903 PWs) bands (ev): -4.1369 -4.1369 -2.3515 -2.3515 3.0680 3.0680 5.3506 5.3506 5.8387 5.8387 6.2687 6.2687 6.5875 6.5875 6.7949 6.7949 9.3983 9.3983 11.3717 11.3717 11.9159 11.9159 12.4356 12.4356 13.5445 13.5445 14.3391 14.3391 k = 0.1200 0.0439-0.0000 ( 1903 PWs) bands (ev): -4.1230 -4.1230 -2.3834 -2.3834 3.1248 3.1248 5.3506 5.3506 5.8402 5.8402 6.2697 6.2697 6.5850 6.5850 6.7949 6.7949 9.3290 9.3290 11.3202 11.3202 11.8920 11.8920 12.3719 12.3719 13.6321 13.6321 14.4690 14.4690 k = 0.1400 0.0513-0.0000 ( 1900 PWs) bands (ev): -4.1067 -4.1067 -2.4201 -2.4201 3.1906 3.1906 5.3507 5.3507 5.8420 5.8420 6.2709 6.2709 6.5818 6.5818 6.7951 6.7951 9.2494 9.2494 11.2453 11.2453 11.8933 11.8933 12.3081 12.3081 13.7238 13.7238 14.6050 14.6050 k = 0.1600 0.0586-0.0000 ( 1892 PWs) bands (ev): -4.0879 -4.0879 -2.4610 -2.4610 3.2649 3.2649 5.3507 5.3507 5.8441 5.8441 6.2723 6.2723 6.5779 6.5779 6.7952 6.7952 9.1605 9.1605 11.1542 11.1542 11.9149 11.9149 12.2453 12.2453 13.8183 13.8183 14.7443 14.7443 k = 0.1800 0.0659-0.0000 ( 1892 PWs) bands (ev): -4.0667 -4.0667 -2.5059 -2.5059 3.3469 3.3469 5.3507 5.3507 5.8463 5.8463 6.2737 6.2737 6.5731 6.5731 6.7953 6.7953 9.0629 9.0629 11.0549 11.0549 11.9504 11.9504 12.1842 12.1842 13.9146 13.9146 14.8848 14.8848 k = 0.2000 0.0732-0.0000 ( 1884 PWs) bands (ev): -4.0430 -4.0430 -2.5540 -2.5540 3.4359 3.4359 5.3507 5.3507 5.8489 5.8489 6.2753 6.2753 6.5673 6.5673 6.7954 6.7954 8.9578 8.9578 10.9535 10.9535 11.9946 11.9946 12.1254 12.1254 14.0117 14.0117 15.0247 15.0247 k = 0.2200 0.0806-0.0000 ( 1880 PWs) bands (ev): -4.0170 -4.0170 -2.6052 -2.6052 3.5313 3.5313 5.3507 5.3507 5.8517 5.8517 6.2769 6.2769 6.5603 6.5603 6.7956 6.7956 8.8462 8.8462 10.8540 10.8540 12.0442 12.0442 12.0692 12.0692 14.1090 14.1090 15.1626 15.1626 k = 0.2400 0.0879-0.0000 ( 1876 PWs) bands (ev): -3.9886 -3.9886 -2.6588 -2.6588 3.6321 3.6321 5.3508 5.3508 5.8548 5.8548 6.2786 6.2786 6.5516 6.5516 6.7956 6.7956 8.7293 8.7293 10.7590 10.7590 12.0161 12.0161 12.0967 12.0967 14.2057 14.2057 15.2947 15.2947 k = 0.2600 0.0952-0.0000 ( 1868 PWs) bands (ev): -3.9578 -3.9578 -2.7144 -2.7144 3.7375 3.7375 5.3510 5.3510 5.8582 5.8582 6.2802 6.2802 6.5410 6.5410 6.7958 6.7958 8.6087 8.6087 10.6699 10.6699 11.9662 11.9662 12.1503 12.1503 14.3011 14.3011 15.3800 15.3800 k = 0.2800 0.1025-0.0000 ( 1868 PWs) bands (ev): -3.9248 -3.9248 -2.7717 -2.7717 3.8466 3.8466 5.3510 5.3510 5.8618 5.8618 6.2818 6.2818 6.5281 6.5281 6.7959 6.7959 8.4861 8.4861 10.5877 10.5877 11.9197 11.9197 12.2039 12.2039 14.3943 14.3943 15.3902 15.3902 k = 0.3000 0.1099-0.0000 ( 1868 PWs) bands (ev): -3.8896 -3.8896 -2.8302 -2.8302 3.9581 3.9581 5.3510 5.3510 5.8659 5.8659 6.2834 6.2834 6.5124 6.5124 6.7961 6.7961 8.3633 8.3633 10.5129 10.5129 11.8768 11.8768 12.2562 12.2562 14.4845 14.4845 15.3911 15.3911 k = 0.3200 0.1172-0.0000 ( 1860 PWs) bands (ev): -3.8521 -3.8521 -2.8896 -2.8896 4.0709 4.0709 5.3510 5.3510 5.8705 5.8705 6.2851 6.2851 6.4936 6.4936 6.7962 6.7962 8.2424 8.2424 10.4456 10.4456 11.8376 11.8376 12.3064 12.3064 14.5709 14.5709 15.3907 15.3907 k = 0.3400 0.1245-0.0000 ( 1864 PWs) bands (ev): -3.8126 -3.8126 -2.9495 -2.9495 4.1835 4.1835 5.3510 5.3510 5.8757 5.8757 6.2865 6.2865 6.4711 6.4711 6.7963 6.7963 8.1258 8.1258 10.3859 10.3859 11.8022 11.8022 12.3536 12.3536 14.6525 14.6525 15.3901 15.3901 k = 0.3600 0.1318-0.0000 ( 1872 PWs) bands (ev): -3.7711 -3.7711 -3.0096 -3.0096 4.2941 4.2941 5.3510 5.3510 5.8816 5.8816 6.2877 6.2877 6.4445 6.4445 6.7964 6.7964 8.0160 8.0160 10.3336 10.3336 11.7708 11.7708 12.3970 12.3970 14.7282 14.7282 15.3895 15.3895 k = 0.3800 0.1392-0.0000 ( 1872 PWs) bands (ev): -3.7276 -3.7276 -3.0696 -3.0696 4.4006 4.4006 5.3510 5.3510 5.8886 5.8886 6.2889 6.2889 6.4137 6.4137 6.7965 6.7965 7.9152 7.9152 10.2887 10.2887 11.7434 11.7434 12.4361 12.4361 14.7970 14.7970 15.3890 15.3890 k = 0.4000 0.1465-0.0000 ( 1876 PWs) bands (ev): -3.6823 -3.6823 -3.1292 -3.1292 4.5002 4.5002 5.3509 5.3509 5.8967 5.8967 6.2900 6.2900 6.3791 6.3791 6.7966 6.7966 7.8260 7.8260 10.2511 10.2511 11.7201 11.7201 12.4703 12.4703 14.8578 14.8578 15.3886 15.3886 k = 0.4200 0.1538-0.0000 ( 1868 PWs) bands (ev): -3.6354 -3.6354 -3.1879 -3.1879 4.5899 4.5899 5.3510 5.3510 5.9063 5.9063 6.2909 6.2909 6.3421 6.3421 6.7967 6.7967 7.7504 7.7504 10.2204 10.2204 11.7010 11.7010 12.4990 12.4990 14.9094 14.9094 15.3883 15.3883 k = 0.4400 0.1611-0.0000 ( 1876 PWs) bands (ev): -3.5872 -3.5872 -3.2455 -3.2455 4.6659 4.6659 5.3510 5.3510 5.9168 5.9168 6.2916 6.2916 6.3050 6.3050 6.7968 6.7968 7.6901 7.6901 10.1968 10.1968 11.6861 11.6861 12.5218 12.5218 14.9507 14.9507 15.3881 15.3881 k = 0.4600 0.1685-0.0000 ( 1884 PWs) bands (ev): -3.5387 -3.5387 -3.3007 -3.3007 4.7242 4.7242 5.3510 5.3510 5.9273 5.9273 6.2720 6.2720 6.2921 6.2921 6.7968 6.7968 7.6463 7.6463 10.1799 10.1799 11.6754 11.6754 12.5383 12.5383 14.9810 14.9810 15.3880 15.3880 k = 0.4800 0.1758-0.0000 ( 1884 PWs) bands (ev): -3.4930 -3.4930 -3.3505 -3.3505 4.7611 4.7611 5.3510 5.3510 5.9356 5.9356 6.2485 6.2485 6.2924 6.2924 6.7968 6.7968 7.6199 7.6199 10.1699 10.1699 11.6690 11.6690 12.5483 12.5483 14.9995 14.9995 15.3879 15.3879 k = 0.5000 0.1831-0.0000 ( 1884 PWs) bands (ev): -3.4676 -3.4676 -3.3773 -3.3773 4.7738 4.7738 5.3510 5.3510 5.9389 5.9389 6.2398 6.2398 6.2925 6.2925 6.7968 6.7968 7.6110 7.6110 10.1665 10.1665 11.6668 11.6668 12.5517 12.5517 15.0057 15.0057 15.3879 15.3879 k = 0.5000 0.1831-0.0000 ( 1884 PWs) bands (ev): -3.4676 -3.4676 -3.3773 -3.3773 4.7738 4.7738 5.3510 5.3510 5.9389 5.9389 6.2398 6.2398 6.2925 6.2925 6.7968 6.7968 7.6110 7.6110 10.1665 10.1665 11.6668 11.6668 12.5517 12.5517 15.0057 15.0057 15.3879 15.3879 k = 0.4947 0.1976 0.0154 ( 1884 PWs) bands (ev): -3.4664 -3.4664 -3.3759 -3.3759 4.7749 4.7749 5.3513 5.3513 5.9347 5.9347 6.2218 6.2218 6.3157 6.3157 6.7958 6.7958 7.6096 7.6096 10.1631 10.1631 11.6591 11.6591 12.5449 12.5449 14.9837 14.9837 15.3975 15.3975 k = 0.4894 0.2121 0.0308 ( 1886 PWs) bands (ev): -3.4626 -3.4626 -3.3719 -3.3719 4.7783 4.7783 5.3522 5.3522 5.9221 5.9221 6.1954 6.1954 6.3575 6.3575 6.7925 6.7925 7.6053 7.6053 10.1525 10.1525 11.6371 11.6371 12.5244 12.5244 14.9223 14.9223 15.4253 15.4253 k = 0.4841 0.2265 0.0462 ( 1888 PWs) bands (ev): -3.4563 -3.4563 -3.3653 -3.3653 4.7839 4.7839 5.3537 5.3537 5.9015 5.9015 6.1735 6.1735 6.4045 6.4045 6.7872 6.7872 7.5982 7.5982 10.1342 10.1342 11.6036 11.6036 12.4890 12.4890 14.8329 14.8329 15.4683 15.4683 k = 0.4788 0.2410 0.0617 ( 1892 PWs) bands (ev): -3.4474 -3.4474 -3.3560 -3.3560 4.7917 4.7917 5.3557 5.3557 5.8738 5.8738 6.1574 6.1574 6.4542 6.4542 6.7798 6.7798 7.5883 7.5883 10.1072 10.1072 11.5629 11.5629 12.4377 12.4377 14.7281 14.7281 15.5215 15.5215 k = 0.4735 0.2555 0.0771 ( 1884 PWs) bands (ev): -3.4360 -3.4360 -3.3441 -3.3441 4.8017 4.8017 5.3585 5.3585 5.8407 5.8407 6.1464 6.1464 6.5056 6.5056 6.7705 6.7705 7.5756 7.5756 10.0706 10.0706 11.5198 11.5198 12.3691 12.3691 14.6183 14.6183 15.5785 15.5785 k = 0.4682 0.2700 0.0925 ( 1876 PWs) bands (ev): -3.4221 -3.4221 -3.3295 -3.3295 4.8138 4.8138 5.3616 5.3616 5.8037 5.8037 6.1395 6.1395 6.5578 6.5578 6.7593 6.7593 7.5601 7.5601 10.0235 10.0235 11.4787 11.4787 12.2828 12.2828 14.5110 14.5110 15.6325 15.6325 k = 0.4629 0.2844 0.1079 ( 1870 PWs) bands (ev): -3.4058 -3.4058 -3.3123 -3.3123 4.8278 4.8278 5.3651 5.3651 5.7641 5.7641 6.1354 6.1354 6.6097 6.6097 6.7463 6.7463 7.5422 7.5422 9.9658 9.9658 11.4434 11.4434 12.1787 12.1787 14.4109 14.4109 15.6771 15.6771 k = 0.4576 0.2989 0.1233 ( 1874 PWs) bands (ev): -3.3869 -3.3869 -3.2926 -3.2926 4.8437 4.8437 5.3688 5.3688 5.7228 5.7228 6.1332 6.1332 6.6602 6.6602 6.7319 6.7319 7.5224 7.5224 9.8978 9.8978 11.4165 11.4165 12.0580 12.0580 14.3204 14.3204 15.7058 15.7058 k = 0.4523 0.3134 0.1387 ( 1866 PWs) bands (ev): -3.3656 -3.3656 -3.2702 -3.2702 4.8613 4.8613 5.3728 5.3728 5.6806 5.6806 6.1324 6.1324 6.7026 6.7026 6.7217 6.7217 7.5015 7.5015 9.8210 9.8210 11.3985 11.3985 11.9231 11.9231 14.2405 14.2405 15.7107 15.7107 k = 0.4470 0.3279 0.1541 ( 1864 PWs) bands (ev): -3.3419 -3.3419 -3.2454 -3.2454 4.8804 4.8804 5.3768 5.3768 5.6379 5.6379 6.1323 6.1323 6.6945 6.6945 6.7561 6.7561 7.4812 7.4812 9.7372 9.7372 11.3878 11.3878 11.7783 11.7783 14.1708 14.1708 15.6817 15.6817 k = 0.4417 0.3423 0.1696 ( 1868 PWs) bands (ev): -3.3157 -3.3157 -3.2182 -3.2182 4.9007 4.9007 5.3805 5.3805 5.5950 5.5950 6.1324 6.1324 6.6756 6.6756 6.7931 6.7931 7.4639 7.4639 9.6489 9.6489 11.3754 11.3754 11.6343 11.6343 14.1101 14.1101 15.6109 15.6109 k = 0.4364 0.3568 0.1850 ( 1870 PWs) bands (ev): -3.2872 -3.2872 -3.1885 -3.1885 4.9220 4.9220 5.3837 5.3837 5.5523 5.5523 6.1324 6.1324 6.6550 6.6550 6.8206 6.8206 7.4529 7.4529 9.5584 9.5584 11.3248 11.3248 11.5297 11.5297 14.0567 14.0567 15.5006 15.5006 k = 0.4311 0.3713 0.2004 ( 1878 PWs) bands (ev): -3.2563 -3.2563 -3.1564 -3.1564 4.9438 4.9438 5.3857 5.3857 5.5103 5.5103 6.1319 6.1319 6.6330 6.6330 6.8350 6.8350 7.4520 7.4520 9.4679 9.4679 11.1943 11.1943 11.5074 11.5074 14.0088 14.0088 15.3630 15.3630 k = 0.4258 0.3858 0.2158 ( 1876 PWs) bands (ev): -3.2231 -3.2231 -3.1220 -3.1220 4.9656 4.9656 5.3854 5.3854 5.4702 5.4702 6.1302 6.1302 6.6100 6.6100 6.8338 6.8338 7.4644 7.4644 9.3792 9.3792 11.0251 11.0251 11.5274 11.5274 13.9640 13.9640 15.2113 15.2113 k = 0.4205 0.4002 0.2312 ( 1876 PWs) bands (ev): -3.1876 -3.1876 -3.0854 -3.0854 4.9867 4.9867 5.3780 5.3780 5.4362 5.4362 6.1268 6.1268 6.5861 6.5861 6.8173 6.8173 7.4912 7.4912 9.2934 9.2934 10.8443 10.8443 11.5637 11.5637 13.9202 13.9202 15.0550 15.0550 k = 0.4152 0.4147 0.2466 ( 1876 PWs) bands (ev): -3.1498 -3.1498 -3.0465 -3.0465 5.0061 5.0061 5.3546 5.3546 5.4173 5.4173 6.1211 6.1211 6.5618 6.5618 6.7883 6.7883 7.5310 7.5310 9.2114 9.2114 10.6595 10.6595 11.6096 11.6096 13.8744 13.8744 14.9008 14.9008 k = 0.4099 0.4292 0.2620 ( 1872 PWs) bands (ev): -3.1099 -3.1099 -3.0056 -3.0056 5.0219 5.0219 5.3178 5.3178 5.4111 5.4111 6.1125 6.1125 6.5376 6.5376 6.7512 6.7512 7.5816 7.5816 9.1333 9.1333 10.4744 10.4744 11.6626 11.6626 13.8236 13.8236 14.7543 14.7543 k = 0.4046 0.4436 0.2775 ( 1876 PWs) bands (ev): -3.0678 -3.0678 -2.9626 -2.9626 5.0318 5.0318 5.2767 5.2767 5.4090 5.4090 6.1004 6.1004 6.5142 6.5142 6.7103 6.7103 7.6403 7.6403 9.0585 9.0585 10.2913 10.2913 11.7213 11.7213 13.7642 13.7642 14.6203 14.6203 k = 0.3993 0.4581 0.2929 ( 1880 PWs) bands (ev): -3.0237 -3.0237 -2.9178 -2.9178 5.0321 5.0321 5.2354 5.2354 5.4088 5.4088 6.0849 6.0849 6.4927 6.4927 6.6694 6.6694 7.7050 7.7050 8.9864 8.9864 10.1124 10.1124 11.7848 11.7848 13.6927 13.6927 14.5031 14.5031 k = 0.3940 0.4726 0.3083 ( 1872 PWs) bands (ev): -2.9775 -2.9775 -2.8711 -2.8711 5.0178 5.0178 5.1966 5.1966 5.4110 5.4110 6.0669 6.0669 6.4740 6.4740 6.6309 6.6309 7.7740 7.7740 8.9156 8.9156 9.9399 9.9399 11.8525 11.8525 13.6070 13.6070 14.4055 14.4055 k = 0.3887 0.4871 0.3237 ( 1876 PWs) bands (ev): -2.9294 -2.9294 -2.8229 -2.8229 4.9840 4.9840 5.1624 5.1624 5.4163 5.4163 6.0477 6.0477 6.4587 6.4587 6.5961 6.5961 7.8458 7.8458 8.8443 8.8443 9.7761 9.7761 11.9237 11.9237 13.5071 13.5071 14.3280 14.3280 k = 0.3834 0.5015 0.3391 ( 1872 PWs) bands (ev): -2.8794 -2.8794 -2.7731 -2.7731 4.9302 4.9302 5.1317 5.1317 5.4255 5.4255 6.0295 6.0295 6.4471 6.4471 6.5655 6.5655 7.9188 7.9188 8.7706 8.7706 9.6238 9.6238 11.9977 11.9977 13.3960 13.3960 14.2684 14.2684 k = 0.3781 0.5160 0.3545 ( 1876 PWs) bands (ev): -2.8276 -2.8276 -2.7219 -2.7219 4.8588 4.8588 5.1018 5.1018 5.4386 5.4386 6.0140 6.0140 6.4385 6.4385 6.5393 6.5393 7.9913 7.9913 8.6931 8.6931 9.4858 9.4858 12.0738 12.0738 13.2780 13.2780 14.2230 14.2230 k = 0.3728 0.5305 0.3700 ( 1872 PWs) bands (ev): -2.7742 -2.7742 -2.6696 -2.6696 4.7733 4.7733 5.0704 5.0704 5.4548 5.4548 6.0024 6.0024 6.4321 6.4321 6.5177 6.5177 8.0597 8.0597 8.6117 8.6117 9.3647 9.3647 12.1509 12.1509 13.1576 13.1576 14.1883 14.1883 k = 0.3675 0.5450 0.3854 ( 1872 PWs) bands (ev): -2.7192 -2.7192 -2.6163 -2.6163 4.6765 4.6765 5.0371 5.0371 5.4733 5.4733 5.9952 5.9952 6.4266 6.4266 6.5009 6.5009 8.1172 8.1172 8.5313 8.5313 9.2623 9.2623 12.2276 12.2276 13.0398 13.0398 14.1613 14.1613 k = 0.3622 0.5594 0.4008 ( 1872 PWs) bands (ev): -2.6628 -2.6628 -2.5623 -2.5623 4.5708 4.5708 5.0022 5.0022 5.4929 5.4929 5.9920 5.9920 6.4211 6.4211 6.4892 6.4892 8.1463 8.1463 8.4682 8.4682 9.1792 9.1792 12.3006 12.3006 12.9300 12.9300 14.1396 14.1396 k = 0.3569 0.5739 0.4162 ( 1876 PWs) bands (ev): -2.6050 -2.6050 -2.5078 -2.5078 4.4586 4.4586 4.9661 4.9661 5.5128 5.5128 5.9921 5.9921 6.4151 6.4151 6.4825 6.4825 8.1201 8.1201 8.4488 8.4488 9.1155 9.1155 12.3632 12.3632 12.8369 12.8369 14.1216 14.1216 k = 0.3516 0.5884 0.4316 ( 1882 PWs) bands (ev): -2.5461 -2.5461 -2.4531 -2.4531 4.3419 4.3419 4.9291 4.9291 5.5324 5.5324 5.9946 5.9946 6.4090 6.4090 6.4797 6.4797 8.0410 8.0410 8.4696 8.4696 9.0720 9.0720 12.4004 12.4004 12.7770 12.7770 14.1060 14.1060 k = 0.3463 0.6029 0.4470 ( 1882 PWs) bands (ev): -2.4862 -2.4862 -2.3984 -2.3984 4.2226 4.2226 4.8915 4.8915 5.5511 5.5511 5.9988 5.9988 6.4039 6.4039 6.4796 6.4796 7.9368 7.9368 8.5004 8.5004 9.0510 9.0510 12.3926 12.3926 12.7707 12.7707 14.0920 14.0920 k = 0.3410 0.6173 0.4624 ( 1878 PWs) bands (ev): -2.4253 -2.4253 -2.3442 -2.3442 4.1026 4.1026 4.8535 4.8535 5.5686 5.5686 6.0035 6.0035 6.4005 6.4005 6.4810 6.4810 7.8241 7.8241 8.5210 8.5210 9.0560 9.0560 12.3450 12.3450 12.8139 12.8139 14.0788 14.0788 k = 0.3357 0.6318 0.4779 ( 1880 PWs) bands (ev): -2.3639 -2.3639 -2.2909 -2.2909 3.9832 3.9832 4.8152 4.8152 5.5846 5.5846 6.0080 6.0080 6.3990 6.3990 6.4829 6.4829 7.7103 7.7103 8.5229 8.5229 9.0879 9.0879 12.2814 12.2814 12.8835 12.8835 14.0660 14.0660 k = 0.3304 0.6463 0.4933 ( 1884 PWs) bands (ev): -2.3019 -2.3019 -2.2387 -2.2387 3.8660 3.8660 4.7767 4.7767 5.5990 5.5990 6.0116 6.0116 6.3995 6.3995 6.4849 6.4849 7.5994 7.5994 8.5058 8.5058 9.1432 9.1432 12.2166 12.2166 12.9650 12.9650 14.0532 14.0532 k = 0.3251 0.6608 0.5087 ( 1880 PWs) bands (ev): -2.2398 -2.2398 -2.1882 -2.1882 3.7520 3.7520 4.7382 4.7382 5.6118 5.6118 6.0142 6.0142 6.4012 6.4012 6.4866 6.4866 7.4938 7.4938 8.4738 8.4738 9.2160 9.2160 12.1572 12.1572 13.0522 13.0522 14.0399 14.0399 k = 0.3198 0.6752 0.5241 ( 1882 PWs) bands (ev): -2.1777 -2.1777 -2.1398 -2.1398 3.6426 3.6426 4.6998 4.6998 5.6227 5.6227 6.0153 6.0153 6.4031 6.4031 6.4881 6.4881 7.3951 7.3951 8.4311 8.4311 9.3006 9.3006 12.1064 12.1064 13.1420 13.1420 14.0261 14.0261 k = 0.3145 0.6897 0.5395 ( 1878 PWs) bands (ev): -2.1160 -2.1160 -2.0939 -2.0939 3.5387 3.5387 4.6617 4.6617 5.6318 5.6318 6.0153 6.0153 6.4036 6.4036 6.4898 6.4898 7.3046 7.3046 8.3808 8.3808 9.3932 9.3932 12.0655 12.0655 13.2330 13.2330 14.0114 14.0114 k = 0.3092 0.7042 0.5549 ( 1874 PWs) bands (ev): -2.0571 -2.0571 -2.0490 -2.0490 3.4414 3.4414 4.6241 4.6241 5.6389 5.6389 6.0139 6.0139 6.4005 6.4005 6.4927 6.4927 7.2232 7.2232 8.3250 8.3250 9.4916 9.4916 12.0355 12.0355 13.3240 13.3240 13.9958 13.9958 k = 0.3039 0.7187 0.5703 ( 1870 PWs) bands (ev): -2.0146 -2.0146 -1.9923 -1.9923 3.3515 3.3515 4.5872 4.5872 5.6442 5.6442 6.0116 6.0116 6.3921 6.3921 6.4975 6.4975 7.1510 7.1510 8.2652 8.2652 9.5940 9.5940 12.0168 12.0168 13.4144 13.4144 13.9791 13.9791 k = 0.2986 0.7331 0.5858 ( 1870 PWs) bands (ev): -1.9800 -1.9800 -1.9331 -1.9331 3.2700 3.2700 4.5514 4.5514 5.6475 5.6475 6.0083 6.0083 6.3780 6.3780 6.5043 6.5043 7.0880 7.0880 8.2028 8.2028 9.6994 9.6994 12.0093 12.0093 13.5033 13.5033 13.9613 13.9613 k = 0.2933 0.7476 0.6012 ( 1870 PWs) bands (ev): -1.9506 -1.9506 -1.8751 -1.8751 3.1977 3.1977 4.5171 4.5171 5.6488 5.6488 6.0044 6.0044 6.3587 6.3587 6.5124 6.5124 7.0334 7.0334 8.1391 8.1391 9.8071 9.8071 12.0131 12.0131 13.5901 13.5901 13.9424 13.9424 k = 0.2880 0.7621 0.6166 ( 1872 PWs) bands (ev): -1.9268 -1.9268 -1.8188 -1.8188 3.1353 3.1353 4.4847 4.4847 5.6480 5.6480 5.9998 5.9998 6.3354 6.3354 6.5211 6.5211 6.9858 6.9858 8.0751 8.0751 9.9166 9.9166 12.0280 12.0280 13.6740 13.6740 13.9225 13.9225 k = 0.2827 0.7766 0.6320 ( 1872 PWs) bands (ev): -1.9090 -1.9090 -1.7645 -1.7645 3.0835 3.0835 4.4546 4.4546 5.6451 5.6451 5.9947 5.9947 6.3095 6.3095 6.5298 6.5298 6.9435 6.9435 8.0122 8.0122 10.0274 10.0274 12.0535 12.0535 13.7540 13.7540 13.9021 13.9021 k = 0.2774 0.7910 0.6474 ( 1872 PWs) bands (ev): -1.8976 -1.8976 -1.7127 -1.7127 3.0429 3.0429 4.4274 4.4274 5.6400 5.6400 5.9891 5.9891 6.2826 6.2826 6.5382 6.5382 6.9046 6.9046 7.9514 7.9514 10.1390 10.1390 12.0893 12.0893 13.8253 13.8253 13.8854 13.8854 k = 0.2721 0.8055 0.6628 ( 1886 PWs) bands (ev): -1.8929 -1.8929 -1.6637 -1.6637 3.0138 3.0138 4.4035 4.4035 5.6326 5.6326 5.9829 5.9829 6.2559 6.2559 6.5457 6.5457 6.8675 6.8675 7.8938 7.8938 10.2512 10.2512 12.1349 12.1349 13.8444 13.8444 13.9154 13.9154 k = 0.2668 0.8200 0.6782 ( 1888 PWs) bands (ev): -1.8952 -1.8952 -1.6178 -1.6178 2.9966 2.9966 4.3836 4.3836 5.6228 5.6228 5.9763 5.9763 6.2306 6.2306 6.5522 6.5522 6.8310 6.8310 7.8403 7.8403 10.3635 10.3635 12.1897 12.1897 13.8239 13.8239 13.9791 13.9791 k = 0.2668 0.8200 0.6782 ( 1888 PWs) bands (ev): -1.8952 -1.8952 -1.6178 -1.6178 2.9966 2.9966 4.3836 4.3836 5.6228 5.6228 5.9763 5.9763 6.2306 6.2306 6.5522 6.5522 6.8310 6.8310 7.8403 7.8403 10.3635 10.3635 12.1897 12.1897 13.8239 13.8239 13.9791 13.9791 k = 0.2462 0.8165 0.6820 ( 1883 PWs) bands (ev): -1.8978 -1.8978 -1.6061 -1.6061 2.9953 2.9953 4.3781 4.3781 5.6197 5.6197 5.9733 5.9733 6.2243 6.2243 6.5534 6.5534 6.8264 6.8264 7.8261 7.8261 10.3840 10.3840 12.2170 12.2170 13.8157 13.8157 13.9991 13.9991 k = 0.2257 0.8129 0.6857 ( 1882 PWs) bands (ev): -1.9021 -1.9021 -1.5932 -1.5932 2.9966 2.9966 4.3702 4.3702 5.6156 5.6156 5.9675 5.9675 6.2174 6.2174 6.5542 6.5542 6.8305 6.8305 7.8087 7.8087 10.3907 10.3907 12.2691 12.2691 13.8043 13.8043 14.0265 14.0265 k = 0.2052 0.8094 0.6895 ( 1882 PWs) bands (ev): -1.9075 -1.9075 -1.5798 -1.5798 3.0001 3.0001 4.3601 4.3601 5.6106 5.6106 5.9593 5.9593 6.2108 6.2108 6.5546 6.5546 6.8427 6.8427 7.7885 7.7885 10.3845 10.3845 12.3435 12.3435 13.7918 13.7918 14.0599 14.0599 k = 0.1847 0.8059 0.6932 ( 1884 PWs) bands (ev): -1.9134 -1.9134 -1.5664 -1.5664 3.0057 3.0057 4.3481 4.3481 5.6048 5.6048 5.9493 5.9493 6.2047 6.2047 6.5546 6.5546 6.8621 6.8621 7.7659 7.7659 10.3678 10.3678 12.4357 12.4357 13.7792 13.7792 14.0993 14.0993 k = 0.1642 0.8024 0.6970 ( 1882 PWs) bands (ev): -1.9195 -1.9195 -1.5535 -1.5535 3.0129 3.0129 4.3345 4.3345 5.5985 5.5985 5.9383 5.9383 6.1997 6.1997 6.5545 6.5545 6.8872 6.8872 7.7412 7.7412 10.3437 10.3437 12.5402 12.5402 13.7672 13.7672 14.1452 14.1452 k = 0.1436 0.7989 0.7007 ( 1880 PWs) bands (ev): -1.9254 -1.9254 -1.5415 -1.5415 3.0212 3.0212 4.3199 4.3199 5.5919 5.5919 5.9271 5.9271 6.1956 6.1956 6.5544 6.5544 6.9167 6.9167 7.7150 7.7150 10.3154 10.3154 12.6513 12.6513 13.7561 13.7561 14.1992 14.1992 k = 0.1231 0.7953 0.7045 ( 1878 PWs) bands (ev): -1.9309 -1.9309 -1.5307 -1.5307 3.0300 3.0300 4.3050 4.3050 5.5853 5.5853 5.9164 5.9164 6.1924 6.1924 6.5542 6.5542 6.9488 6.9488 7.6877 7.6877 10.2858 10.2858 12.7626 12.7626 13.7462 13.7462 14.2629 14.2629 k = 0.1026 0.7918 0.7082 ( 1882 PWs) bands (ev): -1.9358 -1.9358 -1.5213 -1.5213 3.0389 3.0389 4.2904 4.2904 5.5788 5.5788 5.9068 5.9068 6.1900 6.1900 6.5540 6.5540 6.9819 6.9819 7.6602 7.6602 10.2571 10.2571 12.8680 12.8680 13.7375 13.7375 14.3382 14.3382 k = 0.0821 0.7883 0.7120 ( 1884 PWs) bands (ev): -1.9399 -1.9399 -1.5134 -1.5134 3.0473 3.0473 4.2770 4.2770 5.5731 5.5731 5.8987 5.8987 6.1882 6.1882 6.5538 6.5538 7.0142 7.0142 7.6336 7.6336 10.2313 10.2313 12.9619 12.9619 13.7303 13.7303 14.4262 14.4262 k = 0.0616 0.7848 0.7157 ( 1880 PWs) bands (ev): -1.9432 -1.9432 -1.5071 -1.5071 3.0546 3.0546 4.2656 4.2656 5.5684 5.5684 5.8923 5.8923 6.1870 6.1870 6.5537 6.5537 7.0434 7.0434 7.6095 7.6095 10.2099 10.2099 13.0394 13.0394 13.7246 13.7246 14.5257 14.5257 k = 0.0410 0.7813 0.7195 ( 1881 PWs) bands (ev): -1.9456 -1.9456 -1.5025 -1.5025 3.0602 3.0602 4.2568 4.2568 5.5647 5.5647 5.8877 5.8877 6.1862 6.1862 6.5536 6.5536 7.0670 7.0670 7.5897 7.5897 10.1938 10.1938 13.0968 13.0968 13.7204 13.7204 14.6302 14.6302 k = 0.0205 0.7777 0.7232 ( 1883 PWs) bands (ev): -1.9471 -1.9471 -1.4998 -1.4998 3.0637 3.0637 4.2513 4.2513 5.5625 5.5625 5.8850 5.8850 6.1857 6.1857 6.5535 6.5535 7.0826 7.0826 7.5766 7.5766 10.1839 10.1839 13.1319 13.1319 13.7179 13.7179 14.7215 14.7215 k = 0.0000 0.7742 0.7270 ( 1884 PWs) bands (ev): -1.9476 -1.9476 -1.4989 -1.4989 3.0649 3.0649 4.2494 4.2494 5.5617 5.5617 5.8841 5.8841 6.1856 6.1856 6.5535 6.5535 7.0881 7.0881 7.5720 7.5720 10.1806 10.1806 13.1437 13.1437 13.7170 13.7170 14.7614 14.7614 k = 0.0000 0.7742 0.7270 ( 1884 PWs) bands (ev): -1.9476 -1.9476 -1.4989 -1.4989 3.0649 3.0649 4.2494 4.2494 5.5617 5.5617 5.8841 5.8841 6.1856 6.1856 6.5535 6.5535 7.0881 7.0881 7.5720 7.5720 10.1806 10.1806 13.1437 13.1437 13.7170 13.7170 14.7614 14.7614 k = 0.0053 0.7597 0.7425 ( 1882 PWs) bands (ev): -1.9465 -1.9465 -1.4975 -1.4975 3.0665 3.0665 4.2494 4.2494 5.5624 5.5624 5.8838 5.8838 6.1838 6.1838 6.5527 6.5527 7.0937 7.0937 7.5719 7.5719 10.1797 10.1797 13.1361 13.1361 13.7049 13.7049 14.7374 14.7374 k = 0.0106 0.7452 0.7579 ( 1878 PWs) bands (ev): -1.9432 -1.9432 -1.4934 -1.4934 3.0714 3.0714 4.2492 4.2492 5.5643 5.5643 5.8831 5.8831 6.1785 6.1785 6.5506 6.5506 7.1102 7.1102 7.5715 7.5715 10.1770 10.1770 13.1129 13.1129 13.6689 13.6689 14.6724 14.6724 k = 0.0160 0.7306 0.7734 ( 1878 PWs) bands (ev): -1.9377 -1.9377 -1.4867 -1.4867 3.0796 3.0796 4.2488 4.2488 5.5674 5.5674 5.8818 5.8818 6.1699 6.1699 6.5482 6.5482 7.1365 7.1365 7.5709 7.5709 10.1726 10.1726 13.0733 13.0733 13.6105 13.6105 14.5810 14.5810 k = 0.0213 0.7161 0.7889 ( 1880 PWs) bands (ev): -1.9300 -1.9300 -1.4772 -1.4772 3.0909 3.0909 4.2483 4.2483 5.5715 5.5715 5.8797 5.8797 6.1584 6.1584 6.5468 6.5468 7.1710 7.1710 7.5701 7.5701 10.1662 10.1662 13.0163 13.0163 13.5317 13.5317 14.4764 14.4764 k = 0.0266 0.7016 0.8043 ( 1882 PWs) bands (ev): -1.9202 -1.9202 -1.4651 -1.4651 3.1055 3.1055 4.2477 4.2477 5.5764 5.5764 5.8768 5.8768 6.1446 6.1446 6.5473 6.5473 7.2124 7.2124 7.5690 7.5690 10.1578 10.1578 12.9408 12.9408 13.4350 13.4350 14.3681 14.3681 k = 0.0319 0.6871 0.8198 ( 1882 PWs) bands (ev): -1.9082 -1.9082 -1.4502 -1.4502 3.1234 3.1234 4.2469 4.2469 5.5819 5.5819 5.8728 5.8728 6.1296 6.1296 6.5506 6.5506 7.2592 7.2592 7.5678 7.5678 10.1472 10.1472 12.8463 12.8463 13.3232 13.3232 14.2625 14.2625 k = 0.0372 0.6725 0.8353 ( 1884 PWs) bands (ev): -1.8941 -1.8941 -1.4327 -1.4327 3.1443 3.1443 4.2459 4.2459 5.5872 5.5872 5.8676 5.8676 6.1142 6.1142 6.5570 6.5570 7.3101 7.3101 7.5665 7.5665 10.1342 10.1342 12.7332 12.7332 13.1991 13.1991 14.1635 14.1635 k = 0.0426 0.6580 0.8507 ( 1886 PWs) bands (ev): -1.8778 -1.8778 -1.4125 -1.4125 3.1685 3.1685 4.2448 4.2448 5.5917 5.5917 5.8615 5.8615 6.0996 6.0996 6.5668 6.5668 7.3639 7.3639 7.5653 7.5653 10.1184 10.1184 12.6031 12.6031 13.0657 13.0657 14.0725 14.0725 k = 0.0479 0.6435 0.8662 ( 1884 PWs) bands (ev): -1.8594 -1.8594 -1.3897 -1.3897 3.1957 3.1957 4.2435 4.2435 5.5948 5.5948 5.8547 5.8547 6.0865 6.0865 6.5800 6.5800 7.4192 7.4192 7.5650 7.5650 10.0997 10.0997 12.4584 12.4584 12.9254 12.9254 13.9894 13.9894 k = 0.0532 0.6290 0.8817 ( 1886 PWs) bands (ev): -1.8390 -1.8390 -1.3643 -1.3643 3.2261 3.2261 4.2419 4.2419 5.5953 5.5953 5.8480 5.8480 6.0756 6.0756 6.5966 6.5966 7.4728 7.4728 7.5677 7.5677 10.0775 10.0775 12.3024 12.3024 12.7808 12.7808 13.9127 13.9127 k = 0.0585 0.6144 0.8971 ( 1888 PWs) bands (ev): -1.8166 -1.8166 -1.3362 -1.3362 3.2594 3.2594 4.2402 4.2402 5.5923 5.5923 5.8422 5.8422 6.0673 6.0673 6.6164 6.6164 7.5146 7.5146 7.5831 7.5831 10.0515 10.0515 12.1383 12.1383 12.6343 12.6343 13.8408 13.8408 k = 0.0638 0.5999 0.9126 ( 1888 PWs) bands (ev): -1.7922 -1.7922 -1.3056 -1.3056 3.2957 3.2957 4.2382 4.2382 5.5848 5.5848 5.8381 5.8381 6.0618 6.0618 6.6393 6.6393 7.5303 7.5303 7.6245 7.6245 10.0211 10.0211 11.9694 11.9694 12.4879 12.4879 13.7717 13.7717 k = 0.0691 0.5854 0.9281 ( 1886 PWs) bands (ev): -1.7658 -1.7658 -1.2725 -1.2725 3.3350 3.3350 4.2360 4.2360 5.5725 5.5725 5.8360 5.8360 6.0590 6.0590 6.6653 6.6653 7.5320 7.5320 7.6794 7.6794 9.9859 9.9859 11.7985 11.7985 12.3436 12.3436 13.7035 13.7035 k = 0.0745 0.5709 0.9435 ( 1884 PWs) bands (ev): -1.7375 -1.7375 -1.2368 -1.2368 3.3770 3.3770 4.2336 4.2336 5.5558 5.5558 5.8352 5.8352 6.0593 6.0593 6.6943 6.6943 7.5294 7.5294 7.7371 7.7371 9.9454 9.9454 11.6284 11.6284 12.2032 12.2032 13.6348 13.6348 k = 0.0798 0.5563 0.9590 ( 1890 PWs) bands (ev): -1.7074 -1.7074 -1.1987 -1.1987 3.4219 3.4219 4.2309 4.2309 5.5353 5.5353 5.8346 5.8346 6.0627 6.0627 6.7260 6.7260 7.5251 7.5251 7.7942 7.7942 9.8991 9.8991 11.4615 11.4615 12.0684 12.0684 13.5644 13.5644 k = 0.0851 0.5418 0.9745 ( 1890 PWs) bands (ev): -1.6755 -1.6755 -1.1581 -1.1581 3.4693 3.4693 4.2280 4.2280 5.5120 5.5120 5.8327 5.8327 6.0697 6.0697 6.7604 6.7604 7.5198 7.5198 7.8490 7.8490 9.8470 9.8470 11.2999 11.2999 11.9406 11.9406 13.4911 13.4911 k = 0.0904 0.5273 0.9899 ( 1884 PWs) bands (ev): -1.6420 -1.6420 -1.1151 -1.1151 3.5194 3.5194 4.2249 4.2249 5.4867 5.4867 5.8281 5.8281 6.0806 6.0806 6.7973 6.7973 7.5138 7.5138 7.8999 7.8999 9.7891 9.7891 11.1456 11.1456 11.8211 11.8211 13.4142 13.4142 k = 0.0957 0.5128 1.0054 ( 1882 PWs) bands (ev): -1.6067 -1.6067 -1.0698 -1.0698 3.5719 3.5719 4.2216 4.2216 5.4602 5.4602 5.8197 5.8197 6.0952 6.0952 6.8365 6.8365 7.5072 7.5072 7.9453 7.9453 9.7261 9.7261 11.0002 11.0002 11.7108 11.7108 13.3332 13.3332 k = 0.1011 0.4982 1.0209 ( 1880 PWs) bands (ev): -1.5700 -1.5700 -1.0223 -1.0223 3.6267 3.6267 4.2182 4.2182 5.4331 5.4331 5.8067 5.8067 6.1134 6.1134 6.8776 6.8776 7.5002 7.5002 7.9834 7.9834 9.6594 9.6594 10.8655 10.8655 11.6102 11.6102 13.2480 13.2480 k = 0.1064 0.4837 1.0364 ( 1878 PWs) bands (ev): -1.5318 -1.5318 -0.9725 -0.9725 3.6837 3.6837 4.2146 4.2146 5.4060 5.4060 5.7886 5.7886 6.1346 6.1346 6.9203 6.9203 7.4931 7.4931 8.0120 8.0120 9.5908 9.5908 10.7426 10.7426 11.5195 11.5195 13.1584 13.1584 k = 0.1117 0.4692 1.0518 ( 1878 PWs) bands (ev): -1.4922 -1.4922 -0.9207 -0.9207 3.7426 3.7426 4.2108 4.2108 5.3791 5.3791 5.7652 5.7652 6.1584 6.1584 6.9638 6.9638 7.4860 7.4860 8.0290 8.0290 9.5229 9.5229 10.6327 10.6327 11.4387 11.4387 13.0648 13.0648 k = 0.1170 0.4547 1.0673 ( 1880 PWs) bands (ev): -1.4514 -1.4514 -0.8668 -0.8668 3.8032 3.8032 4.2071 4.2071 5.3529 5.3529 5.7364 5.7364 6.1841 6.1841 7.0075 7.0075 7.4794 7.4794 8.0325 8.0325 9.4587 9.4587 10.5368 10.5368 11.3672 11.3672 12.9676 12.9676 k = 0.1223 0.4401 1.0828 ( 1882 PWs) bands (ev): -1.4096 -1.4096 -0.8110 -0.8110 3.8651 3.8651 4.2035 4.2035 5.3276 5.3276 5.7023 5.7023 6.2111 6.2111 7.0500 7.0500 7.4737 7.4737 8.0212 8.0212 9.4005 9.4005 10.4557 10.4557 11.3042 11.3042 12.8676 12.8676 k = 0.1277 0.4256 1.0982 ( 1882 PWs) bands (ev): -1.3667 -1.3667 -0.7534 -0.7534 3.9278 3.9278 4.2002 4.2002 5.3035 5.3035 5.6629 5.6629 6.2388 6.2388 7.0895 7.0895 7.4693 7.4693 7.9953 7.9953 9.3501 9.3501 10.3901 10.3901 11.2489 11.2489 12.7655 12.7655 k = 0.1330 0.4111 1.1137 ( 1882 PWs) bands (ev): -1.3230 -1.3230 -0.6942 -0.6942 3.9905 3.9905 4.1980 4.1980 5.2808 5.2808 5.6184 5.6184 6.2667 6.2667 7.1233 7.1233 7.4671 7.4671 7.9574 7.9574 9.3079 9.3079 10.3406 10.3406 11.2000 11.2000 12.6625 12.6625 k = 0.1383 0.3966 1.1292 ( 1882 PWs) bands (ev): -1.2786 -1.2786 -0.6334 -0.6334 4.0510 4.0510 4.1985 4.1985 5.2596 5.2596 5.5692 5.5692 6.2944 6.2944 7.1480 7.1480 7.4668 7.4668 7.9126 7.9126 9.2730 9.2730 10.3072 10.3072 11.1565 11.1565 12.5598 12.5598 k = 0.1436 0.3820 1.1446 ( 1886 PWs) bands (ev): -1.2338 -1.2338 -0.5713 -0.5713 4.1032 4.1032 4.2073 4.2073 5.2400 5.2400 5.5156 5.5156 6.3213 6.3213 7.1595 7.1595 7.4668 7.4668 7.8693 7.8693 9.2440 9.2440 10.2896 10.2896 11.1172 11.1172 12.4585 12.4585 k = 0.1489 0.3675 1.1601 ( 1888 PWs) bands (ev): -1.1886 -1.1886 -0.5080 -0.5080 4.1343 4.1343 4.2370 4.2370 5.2220 5.2220 5.4587 5.4587 6.3470 6.3470 7.1542 7.1542 7.4633 7.4633 7.8383 7.8383 9.2192 9.2192 10.2867 10.2867 11.0809 11.0809 12.3602 12.3602 k = 0.1543 0.3530 1.1756 ( 1888 PWs) bands (ev): -1.1434 -1.1434 -0.4438 -0.4438 4.1432 4.1432 4.2877 4.2877 5.2053 5.2053 5.3997 5.3997 6.3708 6.3708 7.1293 7.1293 7.4524 7.4524 7.8293 7.8293 9.1977 9.1977 10.2969 10.2969 11.0465 11.0465 12.2661 12.2661 k = 0.1596 0.3385 1.1910 ( 1884 PWs) bands (ev): -1.0983 -1.0983 -0.3788 -0.3788 4.1425 4.1425 4.3460 4.3460 5.1884 5.1884 5.3414 5.3414 6.3923 6.3923 7.0838 7.0838 7.4354 7.4354 7.8448 7.8448 9.1786 9.1786 10.3177 10.3177 11.0130 11.0130 12.1777 12.1777 k = 0.1649 0.3239 1.2065 ( 1884 PWs) bands (ev): -1.0535 -1.0535 -0.3135 -0.3135 4.1380 4.1380 4.4050 4.4050 5.1675 5.1675 5.2892 5.2892 6.4107 6.4107 7.0199 7.0199 7.4170 7.4170 7.8802 7.8802 9.1619 9.1619 10.3465 10.3465 10.9796 10.9796 12.0964 12.0964 k = 0.1702 0.3094 1.2220 ( 1888 PWs) bands (ev): -1.0093 -1.0093 -0.2480 -0.2480 4.1315 4.1315 4.4614 4.4614 5.1350 5.1350 5.2527 5.2527 6.4252 6.4252 6.9429 6.9429 7.4009 7.4009 7.9291 7.9291 9.1476 9.1476 10.3803 10.3803 10.9454 10.9454 12.0233 12.0233 k = 0.1755 0.2949 1.2374 ( 1894 PWs) bands (ev): -0.9661 -0.9661 -0.1828 -0.1828 4.1235 4.1235 4.5128 4.5128 5.0887 5.0887 5.2364 5.2364 6.4345 6.4345 6.8589 6.8589 7.3878 7.3878 7.9864 7.9864 9.1360 9.1360 10.4158 10.4158 10.9104 10.9104 11.9595 11.9595 k = 0.1809 0.2804 1.2529 ( 1890 PWs) bands (ev): -0.9239 -0.9239 -0.1182 -0.1182 4.1141 4.1141 4.5566 4.5566 5.0371 5.0371 5.2351 5.2351 6.4369 6.4369 6.7744 6.7744 7.3777 7.3777 8.0488 8.0488 9.1276 9.1276 10.4499 10.4499 10.8747 10.8747 11.9056 11.9056 k = 0.1862 0.2658 1.2684 ( 1894 PWs) bands (ev): -0.8832 -0.8832 -0.0547 -0.0547 4.1031 4.1031 4.5892 4.5892 4.9892 4.9892 5.2435 5.2435 6.4289 6.4289 6.6959 6.6959 7.3699 7.3699 8.1137 8.1137 9.1227 9.1227 10.4789 10.4789 10.8390 10.8390 11.8615 11.8615 k = 0.1915 0.2513 1.2838 ( 1898 PWs) bands (ev): -0.8442 -0.8442 0.0072 0.0072 4.0904 4.0904 4.6069 4.6069 4.9518 4.9518 5.2591 5.2591 6.4059 6.4059 6.6309 6.6309 7.3639 7.3639 8.1794 8.1794 9.1217 9.1217 10.4994 10.4994 10.8048 10.8048 11.8269 11.8269 k = 0.1968 0.2368 1.2993 ( 1898 PWs) bands (ev): -0.8073 -0.8073 0.0671 0.0671 4.0759 4.0759 4.6072 4.6072 4.9293 4.9293 5.2803 5.2803 6.3653 6.3653 6.5844 6.5844 7.3593 7.3593 8.2440 8.2440 9.1249 9.1249 10.5087 10.5087 10.7730 10.7730 11.8011 11.8011 k = 0.2021 0.2223 1.3148 ( 1896 PWs) bands (ev): -0.7727 -0.7727 0.1242 0.1242 4.0594 4.0594 4.5918 4.5918 4.9218 4.9218 5.3052 5.3052 6.3121 6.3121 6.5532 6.5532 7.3561 7.3561 8.3061 8.3061 9.1327 9.1327 10.5060 10.5060 10.7437 10.7437 11.7829 11.7829 k = 0.2074 0.2078 1.3302 ( 1896 PWs) bands (ev): -0.7407 -0.7407 0.1780 0.1780 4.0410 4.0410 4.5666 4.5666 4.9252 4.9252 5.3314 5.3314 6.2561 6.2561 6.5298 6.5298 7.3538 7.3538 8.3640 8.3640 9.1454 9.1454 10.4929 10.4929 10.7151 10.7151 11.7712 11.7712 k = 0.2128 0.1932 1.3457 ( 1896 PWs) bands (ev): -0.7117 -0.7117 0.2277 0.2277 4.0210 4.0210 4.5380 4.5380 4.9348 4.9348 5.3562 5.3562 6.2047 6.2047 6.5090 6.5090 7.3524 7.3524 8.4166 8.4166 9.1628 9.1628 10.4733 10.4733 10.6847 10.6847 11.7646 11.7646 k = 0.2181 0.1787 1.3612 ( 1894 PWs) bands (ev): -0.6859 -0.6859 0.2728 0.2728 4.0001 4.0001 4.5103 4.5103 4.9473 4.9473 5.3770 5.3770 6.1626 6.1626 6.4882 6.4882 7.3516 7.3516 8.4626 8.4626 9.1844 9.1844 10.4514 10.4514 10.6506 10.6506 11.7618 11.7618 k = 0.2234 0.1642 1.3766 ( 1898 PWs) bands (ev): -0.6635 -0.6635 0.3124 0.3124 3.9792 3.9792 4.4859 4.4859 4.9609 4.9609 5.3919 5.3919 6.1323 6.1323 6.4668 6.4668 7.3513 7.3513 8.5013 8.5013 9.2092 9.2092 10.4307 10.4307 10.6129 10.6129 11.7618 11.7618 k = 0.2287 0.1497 1.3921 ( 1902 PWs) bands (ev): -0.6449 -0.6449 0.3460 0.3460 3.9597 3.9597 4.4659 4.4659 4.9743 4.9743 5.4001 5.4001 6.1141 6.1141 6.4450 6.4450 7.3512 7.3512 8.5325 8.5325 9.2352 9.2352 10.4137 10.4137 10.5730 10.5730 11.7634 11.7634 k = 0.2340 0.1351 1.4076 ( 1900 PWs) bands (ev): -0.6302 -0.6302 0.3728 0.3728 3.9428 3.9428 4.4506 4.4506 4.9865 4.9865 5.4025 5.4025 6.1064 6.1064 6.4242 6.4242 7.3513 7.3513 8.5561 8.5561 9.2600 9.2600 10.4023 10.4023 10.5337 10.5337 11.7658 11.7658 k = 0.2394 0.1206 1.4231 ( 1898 PWs) bands (ev): -0.6196 -0.6196 0.3924 0.3924 3.9298 3.9298 4.4399 4.4399 4.9965 4.9965 5.4014 5.4014 6.1058 6.1058 6.4064 6.4064 7.3515 7.3515 8.5726 8.5726 9.2806 9.2806 10.3973 10.3973 10.4985 10.4985 11.7681 11.7681 k = 0.2447 0.1061 1.4385 ( 1898 PWs) bands (ev): -0.6131 -0.6131 0.4043 0.4043 3.9215 3.9215 4.4335 4.4335 5.0030 5.0030 5.3992 5.3992 6.1079 6.1079 6.3940 6.3940 7.3516 7.3516 8.5823 8.5823 9.2944 9.2944 10.3980 10.3980 10.4720 10.4720 11.7697 11.7697 k = 0.2500 0.0916 1.4540 ( 1892 PWs) bands (ev): -0.6109 -0.6109 0.4084 0.4084 3.9187 3.9187 4.4314 4.4314 5.0053 5.0053 5.3983 5.3983 6.1092 6.1092 6.3896 6.3896 7.3517 7.3517 8.5855 8.5855 9.2992 9.2992 10.3998 10.3998 10.4614 10.4614 11.7703 11.7703 k = 0.2500 0.0916 1.4540 ( 1892 PWs) bands (ev): -0.6109 -0.6109 0.4084 0.4084 3.9187 3.9187 4.4314 4.4314 5.0053 5.0053 5.3983 5.3983 6.1092 6.1092 6.3896 6.3896 7.3517 7.3517 8.5855 8.5855 9.2992 9.2992 10.3998 10.3998 10.4614 10.4614 11.7703 11.7703 k = 0.2692 0.0986 1.4465 ( 1896 PWs) bands (ev): -0.6112 -0.6112 0.4079 0.4079 3.9187 3.9187 4.4334 4.4334 5.0024 5.0024 5.3982 5.3982 6.1113 6.1113 6.3905 6.3905 7.3516 7.3516 8.5773 8.5773 9.3067 9.3067 10.3999 10.3999 10.4633 10.4633 11.7657 11.7657 k = 0.2885 0.1056 1.4390 ( 1901 PWs) bands (ev): -0.6119 -0.6119 0.4063 0.4063 3.9188 3.9188 4.4392 4.4392 4.9940 4.9940 5.3977 5.3977 6.1172 6.1172 6.3937 6.3937 7.3515 7.3515 8.5538 8.5538 9.3280 9.3280 10.4007 10.4007 10.4690 10.4690 11.7530 11.7530 k = 0.3077 0.1127 1.4315 ( 1900 PWs) bands (ev): -0.6130 -0.6130 0.4037 0.4037 3.9194 3.9194 4.4488 4.4488 4.9808 4.9808 5.3968 5.3968 6.1255 6.1255 6.3996 6.3996 7.3513 7.3513 8.5179 8.5179 9.3606 9.3606 10.4026 10.4026 10.4782 10.4782 11.7341 11.7341 k = 0.3269 0.1197 1.4240 ( 1896 PWs) bands (ev): -0.6145 -0.6145 0.3998 0.3998 3.9207 3.9207 4.4618 4.4618 4.9634 4.9634 5.3956 5.3956 6.1345 6.1345 6.4085 6.4085 7.3510 7.3510 8.4733 8.4733 9.4007 9.4007 10.4060 10.4060 10.4904 10.4904 11.7113 11.7113 k = 0.3462 0.1268 1.4165 ( 1896 PWs) bands (ev): -0.6162 -0.6162 0.3946 0.3946 3.9229 3.9229 4.4781 4.4781 4.9427 4.9427 5.3942 5.3942 6.1427 6.1427 6.4205 6.4205 7.3505 7.3505 8.4235 8.4235 9.4449 9.4449 10.4112 10.4112 10.5055 10.5055 11.6867 11.6867 k = 0.3654 0.1338 1.4090 ( 1896 PWs) bands (ev): -0.6183 -0.6183 0.3880 0.3880 3.9264 3.9264 4.4972 4.4972 4.9194 4.9194 5.3928 5.3928 6.1489 6.1489 6.4355 6.4355 7.3500 7.3500 8.3715 8.3715 9.4900 9.4900 10.4183 10.4183 10.5232 10.5232 11.6622 11.6622 k = 0.3846 0.1409 1.4015 ( 1894 PWs) bands (ev): -0.6206 -0.6206 0.3801 0.3801 3.9313 3.9313 4.5188 4.5188 4.8942 4.8942 5.3916 5.3916 6.1522 6.1522 6.4530 6.4530 7.3493 7.3493 8.3198 8.3198 9.5336 9.5336 10.4272 10.4272 10.5430 10.5430 11.6393 11.6393 k = 0.4038 0.1479 1.3940 ( 1894 PWs) bands (ev): -0.6232 -0.6232 0.3708 0.3708 3.9378 3.9378 4.5425 4.5425 4.8681 4.8681 5.3907 5.3907 6.1521 6.1521 6.4720 6.4720 7.3486 7.3486 8.2703 8.2703 9.5737 9.5737 10.4377 10.4377 10.5648 10.5648 11.6192 11.6192 k = 0.4231 0.1549 1.3865 ( 1898 PWs) bands (ev): -0.6261 -0.6261 0.3602 0.3602 3.9458 3.9458 4.5675 4.5675 4.8420 4.8420 5.3902 5.3902 6.1485 6.1485 6.4916 6.4916 7.3478 7.3478 8.2247 8.2247 9.6088 9.6088 10.4496 10.4496 10.5878 10.5878 11.6030 11.6030 k = 0.4423 0.1620 1.3790 ( 1896 PWs) bands (ev): -0.6292 -0.6292 0.3484 0.3484 3.9555 3.9555 4.5932 4.5932 4.8168 4.8168 5.3900 5.3900 6.1417 6.1417 6.5106 6.5106 7.3469 7.3469 8.1842 8.1842 9.6378 9.6378 10.4622 10.4622 10.6116 10.6116 11.5913 11.5913 k = 0.4615 0.1690 1.3715 ( 1896 PWs) bands (ev): -0.6327 -0.6327 0.3354 0.3354 3.9666 3.9666 4.6181 4.6181 4.7943 4.7943 5.3902 5.3902 6.1317 6.1317 6.5284 6.5284 7.3461 7.3461 8.1499 8.1499 9.6597 9.6597 10.4751 10.4751 10.6355 10.6355 11.5847 11.5847 k = 0.4808 0.1761 1.3640 ( 1888 PWs) bands (ev): -0.6366 -0.6366 0.3215 0.3215 3.9791 3.9791 4.6393 4.6393 4.7773 4.7773 5.3908 5.3908 6.1189 6.1189 6.5442 6.5442 7.3452 7.3452 8.1225 8.1225 9.6739 9.6739 10.4876 10.4876 10.6587 10.6587 11.5838 11.5838 k = 0.5000 0.1831 1.3565 ( 1888 PWs) bands (ev): -0.6409 -0.6409 0.3067 0.3067 3.9926 3.9926 4.6518 4.6518 4.7709 4.7709 5.3915 5.3915 6.1037 6.1037 6.5577 6.5577 7.3443 7.3443 8.1023 8.1023 9.6799 9.6799 10.4993 10.4993 10.6804 10.6804 11.5892 11.5892 k = 0.5000 0.1831 1.3565 ( 1888 PWs) bands (ev): -0.6409 -0.6409 0.3067 0.3067 3.9926 3.9926 4.6518 4.6518 4.7709 4.7709 5.3915 5.3915 6.1037 6.1037 6.5577 6.5577 7.3443 7.3443 8.1023 8.1023 9.6799 9.6799 10.4993 10.4993 10.6804 10.6804 11.5892 11.5892 k = 0.5000 0.1831 1.3346 ( 1884 PWs) bands (ev): -0.6558 -0.6558 0.2583 0.2583 4.0366 4.0366 4.6730 4.6730 4.7732 4.7732 5.3938 5.3938 6.0578 6.0578 6.5915 6.5915 7.3415 7.3415 8.0506 8.0506 9.6864 9.6864 10.5347 10.5347 10.7435 10.7435 11.6189 11.6189 k = 0.5000 0.1831 1.3127 ( 1884 PWs) bands (ev): -0.6738 -0.6738 0.2022 0.2022 4.0861 4.0861 4.6992 4.6992 4.7757 4.7757 5.3964 5.3964 6.0151 6.0151 6.6212 6.6212 7.3381 7.3381 7.9928 7.9928 9.6948 9.6948 10.5748 10.5748 10.8097 10.8097 11.6583 11.6583 k = 0.5000 0.1831 1.2909 ( 1884 PWs) bands (ev): -0.6948 -0.6948 0.1391 0.1391 4.1398 4.1398 4.7304 4.7304 4.7790 4.7790 5.3990 5.3990 5.9766 5.9766 6.6464 6.6464 7.3343 7.3343 7.9306 7.9306 9.7052 9.7052 10.6175 10.6175 10.8759 10.8759 11.7090 11.7090 k = 0.5000 0.1831 1.2690 ( 1888 PWs) bands (ev): -0.7189 -0.7189 0.0700 0.0700 4.1958 4.1958 4.7626 4.7626 4.7874 4.7874 5.4017 5.4017 5.9432 5.9432 6.6667 6.6667 7.3297 7.3297 7.8657 7.8657 9.7177 9.7177 10.6604 10.6604 10.9390 10.9390 11.7728 11.7728 k = 0.5000 0.1831 1.2471 ( 1884 PWs) bands (ev): -0.7460 -0.7460 -0.0043 -0.0043 4.2527 4.2527 4.7757 4.7757 4.8216 4.8216 5.4047 5.4047 5.9156 5.9156 6.6824 6.6824 7.3243 7.3243 7.7997 7.7997 9.7320 9.7320 10.7008 10.7008 10.9966 10.9966 11.8505 11.8505 k = 0.5000 0.1831 1.2252 ( 1888 PWs) bands (ev): -0.7762 -0.7762 -0.0831 -0.0831 4.3090 4.3090 4.7788 4.7788 4.8725 4.8725 5.4080 5.4080 5.8941 5.8941 6.6933 6.6933 7.3177 7.3177 7.7342 7.7342 9.7481 9.7481 10.7363 10.7363 11.0469 11.0469 11.9420 11.9420 k = 0.5000 0.1831 1.2033 ( 1890 PWs) bands (ev): -0.8093 -0.8093 -0.1656 -0.1656 4.3636 4.3636 4.7801 4.7801 4.9316 4.9316 5.4121 5.4121 5.8789 5.8789 6.6998 6.6998 7.3094 7.3094 7.6710 7.6710 9.7660 9.7660 10.7651 10.7651 11.0881 11.0881 12.0465 12.0465 k = 0.5000 0.1831 1.1815 ( 1898 PWs) bands (ev): -0.8455 -0.8455 -0.2512 -0.2512 4.4158 4.4158 4.7809 4.7809 4.9971 4.9971 5.4176 5.4176 5.8699 5.8699 6.7021 6.7021 7.2983 7.2983 7.6123 7.6123 9.7855 9.7855 10.7859 10.7859 11.1190 11.1190 12.1624 12.1624 k = 0.5000 0.1831 1.1596 ( 1898 PWs) bands (ev): -0.8845 -0.8845 -0.3394 -0.3394 4.4657 4.4657 4.7814 4.7814 5.0674 5.0674 5.4255 5.4255 5.8666 5.8666 6.7006 6.7006 7.2831 7.2831 7.5608 7.5608 9.8065 9.8065 10.7982 10.7982 11.1382 11.1382 12.2877 12.2877 k = 0.5000 0.1831 1.1377 ( 1898 PWs) bands (ev): -0.9265 -0.9265 -0.4295 -0.4295 4.5131 4.5131 4.7819 4.7819 5.1401 5.1401 5.4372 5.4372 5.8686 5.8686 6.6955 6.6955 7.2622 7.2622 7.5190 7.5190 9.8291 9.8291 10.8021 10.8021 11.1451 11.1451 12.4201 12.4201 k = 0.5000 0.1831 1.1158 ( 1896 PWs) bands (ev): -0.9712 -0.9712 -0.5212 -0.5212 4.5587 4.5587 4.7829 4.7829 5.2112 5.2112 5.4550 5.4550 5.8753 5.8753 6.6872 6.6872 7.2352 7.2352 7.4888 7.4888 9.8530 9.8530 10.7977 10.7977 11.1399 11.1399 12.5569 12.5569 k = 0.5000 0.1831 1.0939 ( 1892 PWs) bands (ev): -1.0186 -1.0186 -0.6140 -0.6140 4.6026 4.6026 4.7848 4.7848 5.2755 5.2755 5.4826 5.4826 5.8860 5.8860 6.6761 6.6761 7.2036 7.2036 7.4703 7.4703 9.8782 9.8782 10.7851 10.7851 11.1238 11.1238 12.6947 12.6947 k = 0.5000 0.1831 1.0721 ( 1890 PWs) bands (ev): -1.0685 -1.0685 -0.7076 -0.7076 4.6455 4.6455 4.7879 4.7879 5.3271 5.3271 5.5237 5.5237 5.9001 5.9001 6.6622 6.6622 7.1708 7.1708 7.4618 7.4618 9.9044 9.9044 10.7643 10.7643 11.0991 11.0991 12.8293 12.8293 k = 0.5000 0.1831 1.0502 ( 1890 PWs) bands (ev): -1.1210 -1.1210 -0.8016 -0.8016 4.6876 4.6876 4.7927 4.7927 5.3643 5.3643 5.5778 5.5778 5.9169 5.9169 6.6458 6.6458 7.1410 7.1410 7.4612 7.4612 9.9316 9.9316 10.7349 10.7349 11.0685 11.0685 12.9555 12.9555 k = 0.5000 0.1831 1.0283 ( 1888 PWs) bands (ev): -1.1757 -1.1757 -0.8958 -0.8958 4.7291 4.7291 4.7995 4.7995 5.3911 5.3911 5.6385 5.6385 5.9359 5.9359 6.6266 6.6266 7.1183 7.1183 7.4674 7.4674 9.9593 9.9593 10.6964 10.6964 11.0354 11.0354 13.0677 13.0677 k = 0.5000 0.1831 1.0064 ( 1888 PWs) bands (ev): -1.2325 -1.2325 -0.9899 -0.9899 4.7704 4.7704 4.8088 4.8088 5.4119 5.4119 5.6987 5.6987 5.9566 5.9566 6.6044 6.6044 7.1061 7.1061 7.4793 7.4793 9.9872 9.9872 10.6488 10.6488 11.0025 11.0025 13.1622 13.1622 k = 0.5000 0.1831 0.9845 ( 1894 PWs) bands (ev): -1.2914 -1.2914 -1.0836 -1.0836 4.8114 4.8114 4.8209 4.8209 5.4295 5.4295 5.7535 5.7535 5.9783 5.9783 6.5790 6.5790 7.1077 7.1077 7.4967 7.4967 10.0146 10.0146 10.5923 10.5923 10.9724 10.9724 13.2381 13.2381 k = 0.5000 0.1831 0.9627 ( 1894 PWs) bands (ev): -1.3521 -1.3521 -1.1768 -1.1768 4.8352 4.8352 4.8529 4.8529 5.4450 5.4450 5.7994 5.7994 6.0008 6.0008 6.5503 6.5503 7.1248 7.1248 7.5198 7.5198 10.0406 10.0406 10.5285 10.5285 10.9466 10.9466 13.2983 13.2983 k = 0.5000 0.1831 0.9408 ( 1890 PWs) bands (ev): -1.4143 -1.4143 -1.2693 -1.2693 4.8531 4.8531 4.8938 4.8938 5.4592 5.4592 5.8347 5.8347 6.0239 6.0239 6.5188 6.5188 7.1581 7.1581 7.5488 7.5488 10.0636 10.0636 10.4598 10.4598 10.9260 10.9260 13.3474 13.3474 k = 0.5000 0.1831 0.9189 ( 1878 PWs) bands (ev): -1.4780 -1.4780 -1.3609 -1.3609 4.8739 4.8739 4.9349 4.9349 5.4722 5.4722 5.8583 5.8583 6.0476 6.0476 6.4855 6.4855 7.2063 7.2063 7.5844 7.5844 10.0804 10.0804 10.3901 10.3901 10.9114 10.9114 13.3900 13.3900 k = 0.5000 0.1831 0.8970 ( 1884 PWs) bands (ev): -1.5430 -1.5430 -1.4514 -1.4514 4.8976 4.8976 4.9758 4.9758 5.4839 5.4839 5.8706 5.8706 6.0715 6.0715 6.4514 6.4514 7.2669 7.2669 7.6275 7.6275 10.0846 10.0846 10.3267 10.3267 10.9034 10.9034 13.4299 13.4299 k = 0.5000 0.1831 0.8752 ( 1884 PWs) bands (ev): -1.6091 -1.6091 -1.5407 -1.5407 4.9244 4.9244 5.0165 5.0165 5.4944 5.4944 5.8731 5.8731 6.0945 6.0945 6.4185 6.4185 7.3363 7.3363 7.6795 7.6795 10.0646 10.0646 10.2818 10.2818 10.9027 10.9027 13.4696 13.4696 k = 0.5000 0.1831 0.8533 ( 1892 PWs) bands (ev): -1.6762 -1.6762 -1.6285 -1.6285 4.9539 4.9539 5.0570 5.0570 5.5035 5.5035 5.8675 5.8675 6.1148 6.1148 6.3893 6.3893 7.4105 7.4105 7.7419 7.7419 10.0139 10.0139 10.2625 10.2625 10.9100 10.9100 13.5108 13.5108 k = 0.5000 0.1831 0.8314 ( 1896 PWs) bands (ev): -1.7443 -1.7443 -1.7145 -1.7145 4.9860 4.9860 5.0971 5.0971 5.5113 5.5113 5.8558 5.8558 6.1292 6.1292 6.3671 6.3671 7.4857 7.4857 7.8161 7.8161 9.9417 9.9417 10.2602 10.2602 10.9257 10.9257 13.5546 13.5546 k = 0.5000 0.1831 0.8095 ( 1896 PWs) bands (ev): -1.8146 -1.8146 -1.7973 -1.7973 5.0204 5.0204 5.1368 5.1368 5.5178 5.5178 5.8395 5.8395 6.1343 6.1343 6.3560 6.3560 7.5591 7.5591 7.9027 7.9027 9.8595 9.8595 10.2644 10.2644 10.9503 10.9503 13.6016 13.6016 k = 0.5000 0.1831 0.7876 ( 1892 PWs) bands (ev): -1.8905 -1.8905 -1.8730 -1.8730 5.0566 5.0566 5.1759 5.1759 5.5227 5.5227 5.8197 5.8197 6.1283 6.1283 6.3583 6.3583 7.6293 7.6293 8.0009 8.0009 9.7734 9.7734 10.2702 10.2702 10.9837 10.9837 13.6524 13.6524 k = 0.5000 0.1831 0.7658 ( 1892 PWs) bands (ev): -1.9704 -1.9704 -1.9432 -1.9432 5.0942 5.0942 5.2144 5.2144 5.5262 5.5262 5.7974 5.7974 6.1137 6.1137 6.3725 6.3725 7.6962 7.6962 8.1089 8.1089 9.6868 9.6868 10.2758 10.2758 11.0256 11.0256 13.7072 13.7072 k = 0.5000 0.1831 0.7439 ( 1888 PWs) bands (ev): -2.0501 -2.0501 -2.0117 -2.0117 5.1325 5.1325 5.2522 5.2522 5.5280 5.5280 5.7731 5.7731 6.0948 6.0948 6.3949 6.3949 7.7602 7.7602 8.2241 8.2241 9.6018 9.6018 10.2811 10.2811 11.0755 11.0755 13.7662 13.7662 k = 0.5000 0.1831 0.7220 ( 1890 PWs) bands (ev): -2.1284 -2.1284 -2.0795 -2.0795 5.1706 5.1706 5.2894 5.2894 5.5281 5.5281 5.7472 5.7472 6.0759 6.0759 6.4225 6.4225 7.8213 7.8213 8.3441 8.3441 9.5206 9.5206 10.2866 10.2866 11.1329 11.1329 13.8294 13.8294 k = 0.5000 0.1831 0.7001 ( 1882 PWs) bands (ev): -2.2049 -2.2049 -2.1466 -2.1466 5.2075 5.2075 5.3264 5.3264 5.5262 5.5262 5.7202 5.7202 6.0600 6.0600 6.4534 6.4534 7.8793 7.8793 8.4666 8.4666 9.4453 9.4453 10.2929 10.2929 11.1972 11.1972 13.8970 13.8970 k = 0.5000 0.1831 0.6782 ( 1882 PWs) bands (ev): -2.2796 -2.2796 -2.2130 -2.2130 5.2420 5.2420 5.3632 5.3632 5.5220 5.5220 5.6926 5.6926 6.0492 6.0492 6.4862 6.4862 7.9329 7.9329 8.5887 8.5887 9.3794 9.3794 10.3010 10.3010 11.2679 11.2679 13.9688 13.9688 k = 0.5000 0.1831 0.6564 ( 1882 PWs) bands (ev): -2.3524 -2.3524 -2.2786 -2.2786 5.2730 5.2730 5.4000 5.4000 5.5153 5.5153 5.6651 5.6651 6.0448 6.0448 6.5202 6.5202 7.9807 7.9807 8.7066 8.7066 9.3275 9.3275 10.3116 10.3116 11.3444 11.3444 14.0451 14.0451 k = 0.5000 0.1831 0.6345 ( 1890 PWs) bands (ev): -2.4233 -2.4233 -2.3432 -2.3432 5.2996 5.2996 5.4350 5.4350 5.5075 5.5075 5.6387 5.6387 6.0477 6.0477 6.5551 6.5551 8.0202 8.0202 8.8141 8.8141 9.2975 9.2975 10.3258 10.3258 11.4265 11.4265 14.1256 14.1256 k = 0.5000 0.1831 0.6126 ( 1890 PWs) bands (ev): -2.4920 -2.4920 -2.4066 -2.4066 5.3214 5.3214 5.4575 5.4575 5.5085 5.5085 5.6148 5.6148 6.0582 6.0582 6.5907 6.5907 8.0486 8.0486 8.9014 8.9014 9.3012 9.3012 10.3444 10.3444 11.5139 11.5139 14.2105 14.2105 k = 0.5000 0.1831 0.5907 ( 1886 PWs) bands (ev): -2.5587 -2.5587 -2.4689 -2.4689 5.3377 5.3377 5.4511 5.4511 5.5342 5.5342 5.5947 5.5947 6.0760 6.0760 6.6265 6.6265 8.0634 8.0634 8.9614 8.9614 9.3474 9.3474 10.3686 10.3686 11.6062 11.6062 14.2997 14.2997 k = 0.5000 0.1831 0.5688 ( 1890 PWs) bands (ev): -2.6232 -2.6232 -2.5297 -2.5297 5.3470 5.3470 5.4329 5.4329 5.5638 5.5638 5.5845 5.5845 6.1003 6.1003 6.6624 6.6624 8.0625 8.0625 9.0011 9.0011 9.4298 9.4298 10.3995 10.3995 11.7034 11.7034 14.3931 14.3931 k = 0.5000 0.1831 0.5470 ( 1882 PWs) bands (ev): -2.6855 -2.6855 -2.5891 -2.5891 5.3445 5.3445 5.4179 5.4179 5.5583 5.5583 5.6142 5.6142 6.1305 6.1305 6.6984 6.6984 8.0456 8.0456 9.0358 9.0358 9.5326 9.5326 10.4381 10.4381 11.8053 11.8053 14.4908 14.4908 k = 0.5000 0.1831 0.5251 ( 1882 PWs) bands (ev): -2.7456 -2.7456 -2.6469 -2.6469 5.3259 5.3259 5.4135 5.4135 5.5465 5.5465 5.6520 5.6520 6.1652 6.1652 6.7341 6.7341 8.0143 8.0143 9.0747 9.0747 9.6435 9.6435 10.4857 10.4857 11.9116 11.9116 14.5926 14.5926 k = 0.5000 0.1831 0.5032 ( 1876 PWs) bands (ev): -2.8035 -2.8035 -2.7030 -2.7030 5.2965 5.2965 5.4166 5.4166 5.5362 5.5362 5.6896 5.6896 6.2036 6.2036 6.7693 6.7693 7.9711 7.9711 9.1206 9.1206 9.7561 9.7561 10.5435 10.5435 12.0224 12.0224 14.6986 14.6986 k = 0.5000 0.1831 0.4813 ( 1876 PWs) bands (ev): -2.8591 -2.8591 -2.7574 -2.7574 5.2624 5.2624 5.4219 5.4219 5.5279 5.5279 5.7261 5.7261 6.2446 6.2446 6.8038 6.8038 7.9192 7.9192 9.1731 9.1731 9.8670 9.8670 10.6122 10.6122 12.1375 12.1375 14.8087 14.8087 k = 0.5000 0.1831 0.4595 ( 1876 PWs) bands (ev): -2.9124 -2.9124 -2.8099 -2.8099 5.2265 5.2265 5.4270 5.4270 5.5222 5.5222 5.7612 5.7612 6.2872 6.2872 6.8369 6.8369 7.8616 7.8616 9.2305 9.2305 9.9746 9.9746 10.6922 10.6922 12.2569 12.2569 14.9227 14.9227 k = 0.5000 0.1831 0.4376 ( 1874 PWs) bands (ev): -2.9633 -2.9633 -2.8604 -2.8604 5.1901 5.1901 5.4305 5.4305 5.5200 5.5200 5.7949 5.7949 6.3305 6.3305 6.8684 6.8684 7.8009 7.8009 9.2910 9.2910 10.0784 10.0784 10.7831 10.7831 12.3804 12.3804 15.0407 15.0407 k = 0.5000 0.1831 0.4157 ( 1876 PWs) bands (ev): -3.0119 -3.0119 -2.9089 -2.9089 5.1540 5.1540 5.4313 5.4313 5.5221 5.5221 5.8269 5.8269 6.3737 6.3737 6.8971 6.8971 7.7396 7.7396 9.3532 9.3532 10.1790 10.1790 10.8837 10.8837 12.5079 12.5079 15.1624 15.1624 k = 0.5000 0.1831 0.3938 ( 1872 PWs) bands (ev): -3.0582 -3.0582 -2.9553 -2.9553 5.1186 5.1186 5.4295 5.4295 5.5290 5.5290 5.8574 5.8574 6.4163 6.4163 6.9221 6.9221 7.6799 7.6799 9.4158 9.4158 10.2773 10.2773 10.9925 10.9925 12.6393 12.6393 15.2876 15.2876 k = 0.5000 0.1831 0.3719 ( 1872 PWs) bands (ev): -3.1020 -3.1020 -2.9996 -2.9996 5.0842 5.0842 5.4254 5.4254 5.5401 5.5401 5.8862 5.8862 6.4575 6.4575 6.9416 6.9416 7.6244 7.6244 9.4781 9.4781 10.3745 10.3745 11.1074 11.1074 12.7745 12.7745 15.4163 15.4163 k = 0.5000 0.1831 0.3501 ( 1872 PWs) bands (ev): -3.1434 -3.1434 -3.0416 -3.0416 5.0511 5.0511 5.4199 5.4199 5.5547 5.5547 5.9135 5.9135 6.4970 6.4970 6.9536 6.9536 7.5756 7.5756 9.5395 9.5395 10.4716 10.4716 11.2266 11.2266 12.9133 12.9133 15.5479 15.5479 k = 0.5000 0.1831 0.3282 ( 1868 PWs) bands (ev): -3.1824 -3.1824 -3.0814 -3.0814 5.0193 5.0193 5.4136 5.4136 5.5724 5.5724 5.9392 5.9392 6.5344 6.5344 6.9557 6.9557 7.5361 7.5361 9.5996 9.5996 10.5691 10.5691 11.3482 11.3482 13.0556 13.0556 15.6819 15.6819 k = 0.5000 0.1831 0.3063 ( 1868 PWs) bands (ev): -3.2189 -3.2189 -3.1188 -3.1188 4.9891 4.9891 5.4069 5.4069 5.5927 5.5927 5.9634 5.9634 6.5694 6.5694 6.9458 6.9458 7.5082 7.5082 9.6582 9.6582 10.6673 10.6673 11.4706 11.4706 13.2011 13.2011 15.8173 15.8173 k = 0.5000 0.1831 0.2844 ( 1868 PWs) bands (ev): -3.2530 -3.2530 -3.1538 -3.1538 4.9605 4.9605 5.4000 5.4000 5.6152 5.6152 5.9861 5.9861 6.6019 6.6019 6.9234 6.9234 7.4925 7.4925 9.7152 9.7152 10.7661 10.7661 11.5923 11.5923 13.3496 13.3496 15.9517 15.9517 k = 0.5000 0.1831 0.2625 ( 1864 PWs) bands (ev): -3.2846 -3.2846 -3.1864 -3.1864 4.9338 4.9338 5.3935 5.3935 5.6399 5.6399 6.0074 6.0074 6.6318 6.6318 6.8895 6.8895 7.4880 7.4880 9.7704 9.7704 10.8651 10.8651 11.7120 11.7120 13.5007 13.5007 16.0789 16.0789 k = 0.5000 0.1831 0.2407 ( 1866 PWs) bands (ev): -3.3137 -3.3137 -3.2165 -3.2165 4.9088 4.9088 5.3871 5.3871 5.6665 5.6665 6.0274 6.0274 6.6590 6.6590 6.8463 6.8463 7.4922 7.4922 9.8237 9.8237 10.9636 10.9636 11.8283 11.8283 13.6539 13.6539 16.1756 16.1756 k = 0.5000 0.1831 0.2188 ( 1868 PWs) bands (ev): -3.3404 -3.3404 -3.2442 -3.2442 4.8859 4.8859 5.3812 5.3812 5.6948 5.6948 6.0462 6.0462 6.6835 6.6835 6.7967 6.7967 7.5025 7.5025 9.8748 9.8748 11.0608 11.0608 11.9400 11.9400 13.8087 13.8087 16.1745 16.1745 k = 0.5000 0.1831 0.1969 ( 1868 PWs) bands (ev): -3.3645 -3.3645 -3.2693 -3.2693 4.8649 4.8649 5.3757 5.3757 5.7246 5.7246 6.0639 6.0639 6.7046 6.7046 6.7435 6.7435 7.5165 7.5165 9.9235 9.9235 11.1557 11.1557 12.0459 12.0459 13.9644 13.9644 16.0762 16.0762 k = 0.5000 0.1831 0.1750 ( 1876 PWs) bands (ev): -3.3861 -3.3861 -3.2918 -3.2918 4.8460 4.8460 5.3706 5.3706 5.7554 5.7554 6.0807 6.0807 6.6842 6.6842 6.7268 6.7268 7.5321 7.5321 9.9693 9.9693 11.2470 11.2470 12.1446 12.1446 14.1200 14.1200 15.9535 15.9535 k = 0.5000 0.1831 0.1532 ( 1878 PWs) bands (ev): -3.4052 -3.4052 -3.3118 -3.3118 4.8292 4.8292 5.3660 5.3660 5.7870 5.7870 6.0971 6.0971 6.6276 6.6276 6.7430 6.7430 7.5480 7.5480 10.0117 10.0117 11.3335 11.3335 12.2351 12.2351 14.2742 14.2742 15.8327 15.8327 k = 0.5000 0.1831 0.1313 ( 1878 PWs) bands (ev): -3.4217 -3.4217 -3.3291 -3.3291 4.8146 4.8146 5.3621 5.3621 5.8186 5.8186 6.1134 6.1134 6.5703 6.5703 6.7574 6.7574 7.5632 7.5632 10.0502 10.0502 11.4135 11.4135 12.3160 12.3160 14.4250 14.4250 15.7215 15.7215 k = 0.5000 0.1831 0.1094 ( 1886 PWs) bands (ev): -3.4358 -3.4358 -3.3438 -3.3438 4.8022 4.8022 5.3586 5.3586 5.8493 5.8493 6.1303 6.1303 6.5138 6.5138 6.7696 6.7696 7.5770 7.5770 10.0841 10.0841 11.4854 11.4854 12.3862 12.3862 14.5698 14.5698 15.6234 15.6234 k = 0.5000 0.1831 0.0875 ( 1890 PWs) bands (ev): -3.4472 -3.4472 -3.3558 -3.3558 4.7920 4.7920 5.3559 5.3559 5.8779 5.8779 6.1488 6.1488 6.4590 6.4590 6.7794 6.7794 7.5888 7.5888 10.1129 10.1129 11.5476 11.5476 12.4449 12.4449 14.7047 14.7047 15.5406 15.5406 k = 0.5000 0.1831 0.0656 ( 1888 PWs) bands (ev): -3.4562 -3.4562 -3.3652 -3.3652 4.7840 4.7840 5.3538 5.3538 5.9028 5.9028 6.1699 6.1699 6.4068 6.4068 6.7870 6.7870 7.5984 7.5984 10.1359 10.1359 11.5983 11.5983 12.4913 12.4913 14.8240 14.8240 15.4746 15.4746 k = 0.5000 0.1831 0.0438 ( 1880 PWs) bands (ev): -3.4625 -3.4625 -3.3719 -3.3719 4.7784 4.7784 5.3523 5.3523 5.9223 5.9223 6.1944 6.1944 6.3583 6.3583 6.7925 6.7925 7.6054 7.6054 10.1528 10.1528 11.6359 11.6359 12.5247 12.5247 14.9200 14.9200 15.4267 15.4267 k = 0.5000 0.1831 0.0219 ( 1884 PWs) bands (ev): -3.4664 -3.4664 -3.3759 -3.3759 4.7749 4.7749 5.3513 5.3513 5.9347 5.9347 6.2217 6.2217 6.3158 6.3158 6.7958 6.7958 7.6096 7.6096 10.1631 10.1631 11.6590 11.6590 12.5449 12.5449 14.9834 14.9834 15.3976 15.3976 k = 0.5000 0.1831-0.0000 ( 1884 PWs) bands (ev): -3.4676 -3.4676 -3.3773 -3.3773 4.7738 4.7738 5.3510 5.3510 5.9389 5.9389 6.2398 6.2398 6.2925 6.2925 6.7968 6.7968 7.6110 7.6110 10.1665 10.1665 11.6668 11.6668 12.5517 12.5517 15.0057 15.0057 15.3879 15.3879 k = 0.0000 0.0000 1.4540 ( 1884 PWs) bands (ev): -0.6111 -0.6111 0.4086 0.4086 3.8973 3.8973 4.6108 4.6108 4.7653 4.7653 5.3863 5.3863 6.2788 6.2788 6.4104 6.4104 7.3502 7.3502 8.2189 8.2189 9.6691 9.6691 10.4284 10.4284 10.5239 10.5239 11.5380 11.5380 k = 0.0192 0.0070 1.4540 ( 1892 PWs) bands (ev): -0.6111 -0.6111 0.4086 0.4086 3.8976 3.8976 4.6050 4.6050 4.7718 4.7718 5.3864 5.3864 6.2763 6.2763 6.4102 6.4102 7.3502 7.3502 8.2231 8.2231 9.6650 9.6650 10.4279 10.4279 10.5227 10.5227 11.5403 11.5403 k = 0.0385 0.0141 1.4540 ( 1892 PWs) bands (ev): -0.6111 -0.6111 0.4086 0.4086 3.8984 3.8984 4.5901 4.5901 4.7889 4.7889 5.3870 5.3870 6.2689 6.2689 6.4094 6.4094 7.3503 7.3503 8.2358 8.2358 9.6528 9.6528 10.4265 10.4265 10.5192 10.5192 11.5473 11.5473 k = 0.0577 0.0211 1.4540 ( 1902 PWs) bands (ev): -0.6111 -0.6111 0.4086 0.4086 3.8998 3.8998 4.5705 4.5705 4.8122 4.8122 5.3878 5.3878 6.2571 6.2571 6.4081 6.4081 7.3504 7.3504 8.2562 8.2562 9.6329 9.6329 10.4243 10.4243 10.5137 10.5137 11.5590 11.5590 k = 0.0769 0.0282 1.4540 ( 1898 PWs) bands (ev): -0.6110 -0.6110 0.4085 0.4085 3.9016 3.9016 4.5491 4.5491 4.8386 4.8386 5.3889 5.3889 6.2418 6.2418 6.4065 6.4065 7.3506 7.3506 8.2839 8.2839 9.6058 9.6058 10.4215 10.4215 10.5069 10.5069 11.5754 11.5754 k = 0.0962 0.0352 1.4540 ( 1898 PWs) bands (ev): -0.6110 -0.6110 0.4085 0.4085 3.9038 3.9038 4.5276 4.5276 4.8660 4.8660 5.3902 5.3902 6.2237 6.2237 6.4044 6.4044 7.3508 7.3508 8.3177 8.3177 9.5722 9.5722 10.4183 10.4183 10.4993 10.4993 11.5963 11.5963 k = 0.1154 0.0423 1.4540 ( 1898 PWs) bands (ev): -0.6110 -0.6110 0.4085 0.4085 3.9063 3.9063 4.5072 4.5072 4.8932 4.8932 5.3917 5.3917 6.2040 6.2040 6.4020 6.4020 7.3510 7.3510 8.3565 8.3565 9.5333 9.5333 10.4148 10.4148 10.4916 10.4916 11.6209 11.6209 k = 0.1346 0.0493 1.4540 ( 1898 PWs) bands (ev): -0.6110 -0.6110 0.4084 0.4084 3.9089 3.9089 4.4884 4.4884 4.9192 4.9192 5.3931 5.3931 6.1838 6.1838 6.3994 6.3994 7.3511 7.3511 8.3986 8.3986 9.4907 9.4907 10.4114 10.4114 10.4842 10.4842 11.6483 11.6483 k = 0.1538 0.0563 1.4540 ( 1896 PWs) bands (ev): -0.6110 -0.6110 0.4084 0.4084 3.9114 3.9114 4.4718 4.4718 4.9431 4.9431 5.3945 5.3945 6.1641 6.1641 6.3969 6.3969 7.3513 7.3513 8.4423 8.4423 9.4462 9.4462 10.4082 10.4082 10.4775 10.4775 11.6771 11.6771 k = 0.1731 0.0634 1.4540 ( 1896 PWs) bands (ev): -0.6110 -0.6110 0.4084 0.4084 3.9138 3.9138 4.4576 4.4576 4.9641 4.9641 5.3958 5.3958 6.1460 6.1460 6.3945 6.3945 7.3514 7.3514 8.4852 8.4852 9.4023 9.4023 10.4053 10.4053 10.4719 10.4719 11.7055 11.7055 k = 0.1923 0.0704 1.4540 ( 1900 PWs) bands (ev): -0.6110 -0.6110 0.4084 0.4084 3.9158 3.9158 4.4463 4.4463 4.9815 4.9815 5.3968 5.3968 6.1307 6.1307 6.3925 6.3925 7.3515 7.3515 8.5244 8.5244 9.3619 9.3619 10.4029 10.4029 10.4673 10.4673 11.7313 11.7313 k = 0.2115 0.0775 1.4540 ( 1906 PWs) bands (ev): -0.6110 -0.6110 0.4083 0.4083 3.9174 3.9174 4.4381 4.4381 4.9945 4.9945 5.3976 5.3976 6.1190 6.1190 6.3908 6.3908 7.3516 7.3516 8.5566 8.5566 9.3288 9.3288 10.4012 10.4012 10.4640 10.4640 11.7520 11.7520 k = 0.2308 0.0845 1.4540 ( 1892 PWs) bands (ev): -0.6109 -0.6109 0.4084 0.4084 3.9184 3.9184 4.4331 4.4331 5.0025 5.0025 5.3981 5.3981 6.1117 6.1117 6.3899 6.3899 7.3517 7.3517 8.5780 8.5780 9.3069 9.3069 10.4001 10.4001 10.4620 10.4620 11.7656 11.7656 k = 0.2500 0.0916 1.4540 ( 1892 PWs) bands (ev): -0.6109 -0.6109 0.4084 0.4084 3.9187 3.9187 4.4314 4.4314 5.0053 5.0053 5.3983 5.3983 6.1092 6.1092 6.3896 6.3896 7.3517 7.3517 8.5855 8.5855 9.2992 9.2992 10.3998 10.3998 10.4614 10.4614 11.7703 11.7703 Writing output data file Bi2Pd.save init_run : 0.40s CPU 0.64s WALL ( 1 calls) electrons : 175.07s CPU 176.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.08s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 175.07s CPU 176.92s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.03s WALL ( 1 calls) newd : 0.06s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 394 calls) cegterg : 161.21s CPU 162.62s WALL ( 528 calls) Called by sum_band: Called by *egterg: h_psi : 143.33s CPU 147.45s WALL ( 8963 calls) s_psi : 1.92s CPU 2.28s WALL ( 8963 calls) g_psi : 0.05s CPU 0.12s WALL ( 8041 calls) cdiaghg : 21.04s CPU 18.36s WALL ( 8435 calls) cegterg:over : 2.72s CPU 2.97s WALL ( 8041 calls) cegterg:upda : 0.38s CPU 1.17s WALL ( 8041 calls) cegterg:last : 0.30s CPU 0.85s WALL ( 1749 calls) Called by h_psi: h_psi:vloc : 141.35s CPU 143.16s WALL ( 8963 calls) h_psi:vnl : 1.96s CPU 4.21s WALL ( 8963 calls) add_vuspsi : 1.14s CPU 1.93s WALL ( 8963 calls) General routines calbec : 0.82s CPU 2.26s WALL ( 8963 calls) fft : 0.05s CPU 0.08s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 139.05s CPU 133.20s WALL ( 623072 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.04s CPU 0.08s WALL ( 788 calls) Parallel routines fft_scatter : 125.02s CPU 79.16s WALL ( 623095 calls) PWSCF : 3m 9.16s CPU 3m19.03s WALL This run was terminated on: 14:35:30 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=