Program PWSCF v.5.1.1 starts on 27Aug2015 at 1:50:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AuN.save/ file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 11 3 640 167 28 Max 27 12 4 647 185 32 Sum 1285 547 163 30923 8363 1411 bravais-lattice index = 14 lattice parameter (alat) = 6.6678 a.u. unit-cell volume = 209.6226 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.667828 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 N 5.00 14.00670 N( 1.00) Au 11.00 196.96660 Au( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 419 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023866 k( 2) = ( 0.0079365 -0.0045821 0.0064801), wk = 0.0023866 k( 3) = ( 0.0158730 -0.0091643 0.0129603), wk = 0.0023866 k( 4) = ( 0.0238095 -0.0137464 0.0194404), wk = 0.0023866 k( 5) = ( 0.0317460 -0.0183286 0.0259205), wk = 0.0023866 k( 6) = ( 0.0396825 -0.0229107 0.0324007), wk = 0.0023866 k( 7) = ( 0.0476191 -0.0274929 0.0388808), wk = 0.0023866 k( 8) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0023866 k( 9) = ( 0.0634921 -0.0366572 0.0518410), wk = 0.0023866 k( 10) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0023866 k( 11) = ( 0.0793651 -0.0458215 0.0648013), wk = 0.0023866 k( 12) = ( 0.0873016 -0.0504036 0.0712814), wk = 0.0023866 k( 13) = ( 0.0952381 -0.0549857 0.0777616), wk = 0.0023866 k( 14) = ( 0.1031746 -0.0595679 0.0842417), wk = 0.0023866 k( 15) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0023866 k( 16) = ( 0.1190476 -0.0687322 0.0972020), wk = 0.0023866 k( 17) = ( 0.1269841 -0.0733143 0.1036821), wk = 0.0023866 k( 18) = ( 0.1349206 -0.0778965 0.1101622), wk = 0.0023866 k( 19) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0023866 k( 20) = ( 0.1507937 -0.0870608 0.1231225), wk = 0.0023866 k( 21) = ( 0.1587302 -0.0916429 0.1296026), wk = 0.0023866 k( 22) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0023866 k( 23) = ( 0.1746032 -0.1008072 0.1425629), wk = 0.0023866 k( 24) = ( 0.1825397 -0.1053893 0.1490430), wk = 0.0023866 k( 25) = ( 0.1904762 -0.1099715 0.1555232), wk = 0.0023866 k( 26) = ( 0.1984127 -0.1145536 0.1620033), wk = 0.0023866 k( 27) = ( 0.2063492 -0.1191358 0.1684834), wk = 0.0023866 k( 28) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0023866 k( 29) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0023866 k( 30) = ( 0.2301587 -0.1328822 0.1879238), wk = 0.0023866 k( 31) = ( 0.2380952 -0.1374644 0.1944039), wk = 0.0023866 k( 32) = ( 0.2460317 -0.1420465 0.2008841), wk = 0.0023866 k( 33) = ( 0.2539683 -0.1466286 0.2073642), wk = 0.0023866 k( 34) = ( 0.2619048 -0.1512108 0.2138443), wk = 0.0023866 k( 35) = ( 0.2698413 -0.1557929 0.2203245), wk = 0.0023866 k( 36) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0023866 k( 37) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0023866 k( 38) = ( 0.2936508 -0.1695394 0.2397649), wk = 0.0023866 k( 39) = ( 0.3015873 -0.1741215 0.2462450), wk = 0.0023866 k( 40) = ( 0.3095238 -0.1787037 0.2527251), wk = 0.0023866 k( 41) = ( 0.3174603 -0.1832858 0.2592053), wk = 0.0023866 k( 42) = ( 0.3253968 -0.1878679 0.2656854), wk = 0.0023866 k( 43) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0023866 k( 44) = ( 0.3412698 -0.1970322 0.2786457), wk = 0.0023866 k( 45) = ( 0.3492063 -0.2016144 0.2851258), wk = 0.0023866 k( 46) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0023866 k( 47) = ( 0.3650794 -0.2107787 0.2980861), wk = 0.0023866 k( 48) = ( 0.3730159 -0.2153608 0.3045662), wk = 0.0023866 k( 49) = ( 0.3809524 -0.2199430 0.3110463), wk = 0.0023866 k( 50) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0023866 k( 51) = ( 0.3968254 -0.2291073 0.3240066), wk = 0.0023866 k( 52) = ( 0.4047619 -0.2336894 0.3304867), wk = 0.0023866 k( 53) = ( 0.4126984 -0.2382715 0.3369668), wk = 0.0023866 k( 54) = ( 0.4206349 -0.2428537 0.3434470), wk = 0.0023866 k( 55) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0023866 k( 56) = ( 0.4365079 -0.2520180 0.3564072), wk = 0.0023866 k( 57) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0023866 k( 58) = ( 0.4523810 -0.2611823 0.3693675), wk = 0.0023866 k( 59) = ( 0.4603175 -0.2657644 0.3758476), wk = 0.0023866 k( 60) = ( 0.4682540 -0.2703466 0.3823278), wk = 0.0023866 k( 61) = ( 0.4761905 -0.2749287 0.3888079), wk = 0.0023866 k( 62) = ( 0.4841270 -0.2795108 0.3952880), wk = 0.0023866 k( 63) = ( 0.4920635 -0.2840930 0.4017682), wk = 0.0023866 k( 64) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023866 k( 65) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023866 k( 66) = ( 0.5000000 -0.2796540 0.4146272), wk = 0.0023866 k( 67) = ( 0.5000000 -0.2706329 0.4210060), wk = 0.0023866 k( 68) = ( 0.5000000 -0.2616118 0.4273849), wk = 0.0023866 k( 69) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0023866 k( 70) = ( 0.5000000 -0.2435696 0.4401427), wk = 0.0023866 k( 71) = ( 0.5000000 -0.2345485 0.4465216), wk = 0.0023866 k( 72) = ( 0.5000000 -0.2255274 0.4529004), wk = 0.0023866 k( 73) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0023866 k( 74) = ( 0.5000000 -0.2074853 0.4656582), wk = 0.0023866 k( 75) = ( 0.5000000 -0.1984642 0.4720371), wk = 0.0023866 k( 76) = ( 0.5000000 -0.1894431 0.4784160), wk = 0.0023866 k( 77) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0023866 k( 78) = ( 0.5000000 -0.1714009 0.4911737), wk = 0.0023866 k( 79) = ( 0.5000000 -0.1623798 0.4975526), wk = 0.0023866 k( 80) = ( 0.5000000 -0.1533587 0.5039315), wk = 0.0023866 k( 81) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0023866 k( 82) = ( 0.5000000 -0.1353165 0.5166892), wk = 0.0023866 k( 83) = ( 0.5000000 -0.1262954 0.5230681), wk = 0.0023866 k( 84) = ( 0.5000000 -0.1172743 0.5294470), wk = 0.0023866 k( 85) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0023866 k( 86) = ( 0.5000000 -0.0992321 0.5422048), wk = 0.0023866 k( 87) = ( 0.5000000 -0.0902110 0.5485836), wk = 0.0023866 k( 88) = ( 0.5000000 -0.0811899 0.5549625), wk = 0.0023866 k( 89) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0023866 k( 90) = ( 0.5000000 -0.0631477 0.5677203), wk = 0.0023866 k( 91) = ( 0.5000000 -0.0541266 0.5740992), wk = 0.0023866 k( 92) = ( 0.5000000 -0.0451055 0.5804780), wk = 0.0023866 k( 93) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0023866 k( 94) = ( 0.5000000 -0.0270633 0.5932358), wk = 0.0023866 k( 95) = ( 0.5000000 -0.0180422 0.5996147), wk = 0.0023866 k( 96) = ( 0.5000000 -0.0090211 0.6059936), wk = 0.0023866 k( 97) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0023866 k( 98) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0023866 k( 99) = ( 0.4945652 0.0094133 0.6123724), wk = 0.0023866 k( 100) = ( 0.4891304 0.0188266 0.6123724), wk = 0.0023866 k( 101) = ( 0.4836956 0.0282400 0.6123724), wk = 0.0023866 k( 102) = ( 0.4782609 0.0376533 0.6123724), wk = 0.0023866 k( 103) = ( 0.4728261 0.0470666 0.6123724), wk = 0.0023866 k( 104) = ( 0.4673913 0.0564799 0.6123724), wk = 0.0023866 k( 105) = ( 0.4619565 0.0658932 0.6123724), wk = 0.0023866 k( 106) = ( 0.4565217 0.0753066 0.6123724), wk = 0.0023866 k( 107) = ( 0.4510870 0.0847199 0.6123724), wk = 0.0023866 k( 108) = ( 0.4456522 0.0941332 0.6123724), wk = 0.0023866 k( 109) = ( 0.4402174 0.1035465 0.6123724), wk = 0.0023866 k( 110) = ( 0.4347826 0.1129598 0.6123724), wk = 0.0023866 k( 111) = ( 0.4293478 0.1223731 0.6123724), wk = 0.0023866 k( 112) = ( 0.4239130 0.1317865 0.6123724), wk = 0.0023866 k( 113) = ( 0.4184783 0.1411998 0.6123724), wk = 0.0023866 k( 114) = ( 0.4130435 0.1506131 0.6123724), wk = 0.0023866 k( 115) = ( 0.4076087 0.1600264 0.6123724), wk = 0.0023866 k( 116) = ( 0.4021739 0.1694398 0.6123724), wk = 0.0023866 k( 117) = ( 0.3967391 0.1788531 0.6123724), wk = 0.0023866 k( 118) = ( 0.3913044 0.1882664 0.6123724), wk = 0.0023866 k( 119) = ( 0.3858696 0.1976797 0.6123724), wk = 0.0023866 k( 120) = ( 0.3804348 0.2070930 0.6123724), wk = 0.0023866 k( 121) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023866 k( 122) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023866 k( 123) = ( 0.3694030 0.2132749 0.6032325), wk = 0.0023866 k( 124) = ( 0.3638060 0.2100435 0.5940927), wk = 0.0023866 k( 125) = ( 0.3582090 0.2068120 0.5849528), wk = 0.0023866 k( 126) = ( 0.3526119 0.2035806 0.5758129), wk = 0.0023866 k( 127) = ( 0.3470149 0.2003492 0.5666730), wk = 0.0023866 k( 128) = ( 0.3414179 0.1971177 0.5575331), wk = 0.0023866 k( 129) = ( 0.3358209 0.1938863 0.5483932), wk = 0.0023866 k( 130) = ( 0.3302239 0.1906548 0.5392533), wk = 0.0023866 k( 131) = ( 0.3246269 0.1874234 0.5301134), wk = 0.0023866 k( 132) = ( 0.3190299 0.1841920 0.5209736), wk = 0.0023866 k( 133) = ( 0.3134328 0.1809605 0.5118337), wk = 0.0023866 k( 134) = ( 0.3078358 0.1777291 0.5026938), wk = 0.0023866 k( 135) = ( 0.3022388 0.1744977 0.4935539), wk = 0.0023866 k( 136) = ( 0.2966418 0.1712662 0.4844140), wk = 0.0023866 k( 137) = ( 0.2910448 0.1680348 0.4752741), wk = 0.0023866 k( 138) = ( 0.2854478 0.1648033 0.4661342), wk = 0.0023866 k( 139) = ( 0.2798507 0.1615719 0.4569943), wk = 0.0023866 k( 140) = ( 0.2742537 0.1583405 0.4478545), wk = 0.0023866 k( 141) = ( 0.2686567 0.1551090 0.4387146), wk = 0.0023866 k( 142) = ( 0.2630597 0.1518776 0.4295747), wk = 0.0023866 k( 143) = ( 0.2574627 0.1486462 0.4204348), wk = 0.0023866 k( 144) = ( 0.2518657 0.1454147 0.4112949), wk = 0.0023866 k( 145) = ( 0.2462687 0.1421833 0.4021550), wk = 0.0023866 k( 146) = ( 0.2406716 0.1389518 0.3930151), wk = 0.0023866 k( 147) = ( 0.2350746 0.1357204 0.3838753), wk = 0.0023866 k( 148) = ( 0.2294776 0.1324890 0.3747354), wk = 0.0023866 k( 149) = ( 0.2238806 0.1292575 0.3655955), wk = 0.0023866 k( 150) = ( 0.2182836 0.1260261 0.3564556), wk = 0.0023866 k( 151) = ( 0.2126866 0.1227946 0.3473157), wk = 0.0023866 k( 152) = ( 0.2070896 0.1195632 0.3381758), wk = 0.0023866 k( 153) = ( 0.2014925 0.1163318 0.3290359), wk = 0.0023866 k( 154) = ( 0.1958955 0.1131003 0.3198960), wk = 0.0023866 k( 155) = ( 0.1902985 0.1098689 0.3107562), wk = 0.0023866 k( 156) = ( 0.1847015 0.1066375 0.3016163), wk = 0.0023866 k( 157) = ( 0.1791045 0.1034060 0.2924764), wk = 0.0023866 k( 158) = ( 0.1735075 0.1001746 0.2833365), wk = 0.0023866 k( 159) = ( 0.1679104 0.0969431 0.2741966), wk = 0.0023866 k( 160) = ( 0.1623134 0.0937117 0.2650567), wk = 0.0023866 k( 161) = ( 0.1567164 0.0904803 0.2559168), wk = 0.0023866 k( 162) = ( 0.1511194 0.0872488 0.2467770), wk = 0.0023866 k( 163) = ( 0.1455224 0.0840174 0.2376371), wk = 0.0023866 k( 164) = ( 0.1399254 0.0807860 0.2284972), wk = 0.0023866 k( 165) = ( 0.1343284 0.0775545 0.2193573), wk = 0.0023866 k( 166) = ( 0.1287313 0.0743231 0.2102174), wk = 0.0023866 k( 167) = ( 0.1231343 0.0710916 0.2010775), wk = 0.0023866 k( 168) = ( 0.1175373 0.0678602 0.1919376), wk = 0.0023866 k( 169) = ( 0.1119403 0.0646288 0.1827977), wk = 0.0023866 k( 170) = ( 0.1063433 0.0613973 0.1736579), wk = 0.0023866 k( 171) = ( 0.1007463 0.0581659 0.1645180), wk = 0.0023866 k( 172) = ( 0.0951493 0.0549344 0.1553781), wk = 0.0023866 k( 173) = ( 0.0895522 0.0517030 0.1462382), wk = 0.0023866 k( 174) = ( 0.0839552 0.0484716 0.1370983), wk = 0.0023866 k( 175) = ( 0.0783582 0.0452401 0.1279584), wk = 0.0023866 k( 176) = ( 0.0727612 0.0420087 0.1188185), wk = 0.0023866 k( 177) = ( 0.0671642 0.0387773 0.1096786), wk = 0.0023866 k( 178) = ( 0.0615672 0.0355458 0.1005388), wk = 0.0023866 k( 179) = ( 0.0559702 0.0323144 0.0913989), wk = 0.0023866 k( 180) = ( 0.0503731 0.0290829 0.0822590), wk = 0.0023866 k( 181) = ( 0.0447761 0.0258515 0.0731191), wk = 0.0023866 k( 182) = ( 0.0391791 0.0226201 0.0639792), wk = 0.0023866 k( 183) = ( 0.0335821 0.0193886 0.0548393), wk = 0.0023866 k( 184) = ( 0.0279851 0.0161572 0.0456994), wk = 0.0023866 k( 185) = ( 0.0223881 0.0129258 0.0365595), wk = 0.0023866 k( 186) = ( 0.0167910 0.0096943 0.0274197), wk = 0.0023866 k( 187) = ( 0.0111940 0.0064629 0.0182798), wk = 0.0023866 k( 188) = ( 0.0055970 0.0032314 0.0091399), wk = 0.0023866 k( 189) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023866 k( 190) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023866 k( 191) = ( 0.0090909 0.0052486 0.0037113), wk = 0.0023866 k( 192) = ( 0.0181818 0.0104973 0.0074227), wk = 0.0023866 k( 193) = ( 0.0272727 0.0157459 0.0111340), wk = 0.0023866 k( 194) = ( 0.0363636 0.0209946 0.0148454), wk = 0.0023866 k( 195) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0023866 k( 196) = ( 0.0545455 0.0314918 0.0222681), wk = 0.0023866 k( 197) = ( 0.0636364 0.0367405 0.0259794), wk = 0.0023866 k( 198) = ( 0.0727273 0.0419891 0.0296908), wk = 0.0023866 k( 199) = ( 0.0818182 0.0472377 0.0334021), wk = 0.0023866 k( 200) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0023866 k( 201) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0023866 k( 202) = ( 0.1090909 0.0629837 0.0445362), wk = 0.0023866 k( 203) = ( 0.1181818 0.0682323 0.0482475), wk = 0.0023866 k( 204) = ( 0.1272727 0.0734809 0.0519589), wk = 0.0023866 k( 205) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0023866 k( 206) = ( 0.1454545 0.0839782 0.0593816), wk = 0.0023866 k( 207) = ( 0.1545455 0.0892269 0.0630929), wk = 0.0023866 k( 208) = ( 0.1636364 0.0944755 0.0668043), wk = 0.0023866 k( 209) = ( 0.1727273 0.0997241 0.0705156), wk = 0.0023866 k( 210) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0023866 k( 211) = ( 0.1909091 0.1102214 0.0779383), wk = 0.0023866 k( 212) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0023866 k( 213) = ( 0.2090909 0.1207187 0.0853610), wk = 0.0023866 k( 214) = ( 0.2181818 0.1259673 0.0890724), wk = 0.0023866 k( 215) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0023866 k( 216) = ( 0.2363636 0.1364646 0.0964951), wk = 0.0023866 k( 217) = ( 0.2454545 0.1417133 0.1002064), wk = 0.0023866 k( 218) = ( 0.2545455 0.1469619 0.1039177), wk = 0.0023866 k( 219) = ( 0.2636364 0.1522105 0.1076291), wk = 0.0023866 k( 220) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0023866 k( 221) = ( 0.2818182 0.1627078 0.1150518), wk = 0.0023866 k( 222) = ( 0.2909091 0.1679564 0.1187631), wk = 0.0023866 k( 223) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0023866 k( 224) = ( 0.3090909 0.1784537 0.1261858), wk = 0.0023866 k( 225) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0023866 k( 226) = ( 0.3272727 0.1889510 0.1336085), wk = 0.0023866 k( 227) = ( 0.3363636 0.1941996 0.1373199), wk = 0.0023866 k( 228) = ( 0.3454546 0.1994483 0.1410312), wk = 0.0023866 k( 229) = ( 0.3545454 0.2046969 0.1447426), wk = 0.0023866 k( 230) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0023866 k( 231) = ( 0.3727273 0.2151942 0.1521653), wk = 0.0023866 k( 232) = ( 0.3818182 0.2204428 0.1558766), wk = 0.0023866 k( 233) = ( 0.3909091 0.2256915 0.1595880), wk = 0.0023866 k( 234) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0023866 k( 235) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0023866 k( 236) = ( 0.4181818 0.2414374 0.1707220), wk = 0.0023866 k( 237) = ( 0.4272727 0.2466860 0.1744334), wk = 0.0023866 k( 238) = ( 0.4363636 0.2519347 0.1781447), wk = 0.0023866 k( 239) = ( 0.4454546 0.2571833 0.1818561), wk = 0.0023866 k( 240) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0023866 k( 241) = ( 0.4636364 0.2676806 0.1892788), wk = 0.0023866 k( 242) = ( 0.4727273 0.2729292 0.1929901), wk = 0.0023866 k( 243) = ( 0.4818182 0.2781779 0.1967014), wk = 0.0023866 k( 244) = ( 0.4909091 0.2834265 0.2004128), wk = 0.0023866 k( 245) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023866 k( 246) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023866 k( 247) = ( 0.5032051 0.2794227 0.2093581), wk = 0.0023866 k( 248) = ( 0.5064103 0.2701703 0.2145921), wk = 0.0023866 k( 249) = ( 0.5096154 0.2609179 0.2198260), wk = 0.0023866 k( 250) = ( 0.5128205 0.2516655 0.2250600), wk = 0.0023866 k( 251) = ( 0.5160256 0.2424131 0.2302939), wk = 0.0023866 k( 252) = ( 0.5192308 0.2331607 0.2355279), wk = 0.0023866 k( 253) = ( 0.5224359 0.2239083 0.2407618), wk = 0.0023866 k( 254) = ( 0.5256410 0.2146559 0.2459958), wk = 0.0023866 k( 255) = ( 0.5288462 0.2054035 0.2512297), wk = 0.0023866 k( 256) = ( 0.5320513 0.1961511 0.2564637), wk = 0.0023866 k( 257) = ( 0.5352564 0.1868986 0.2616976), wk = 0.0023866 k( 258) = ( 0.5384615 0.1776462 0.2669316), wk = 0.0023866 k( 259) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0023866 k( 260) = ( 0.5448718 0.1591414 0.2773995), wk = 0.0023866 k( 261) = ( 0.5480769 0.1498890 0.2826334), wk = 0.0023866 k( 262) = ( 0.5512820 0.1406366 0.2878674), wk = 0.0023866 k( 263) = ( 0.5544872 0.1313842 0.2931013), wk = 0.0023866 k( 264) = ( 0.5576923 0.1221318 0.2983353), wk = 0.0023866 k( 265) = ( 0.5608974 0.1128794 0.3035692), wk = 0.0023866 k( 266) = ( 0.5641026 0.1036270 0.3088032), wk = 0.0023866 k( 267) = ( 0.5673077 0.0943746 0.3140371), wk = 0.0023866 k( 268) = ( 0.5705128 0.0851222 0.3192711), wk = 0.0023866 k( 269) = ( 0.5737180 0.0758697 0.3245051), wk = 0.0023866 k( 270) = ( 0.5769231 0.0666173 0.3297390), wk = 0.0023866 k( 271) = ( 0.5801282 0.0573649 0.3349730), wk = 0.0023866 k( 272) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0023866 k( 273) = ( 0.5865385 0.0388601 0.3454409), wk = 0.0023866 k( 274) = ( 0.5897436 0.0296077 0.3506748), wk = 0.0023866 k( 275) = ( 0.5929487 0.0203553 0.3559088), wk = 0.0023866 k( 276) = ( 0.5961538 0.0111029 0.3611427), wk = 0.0023866 k( 277) = ( 0.5993590 0.0018505 0.3663767), wk = 0.0023866 k( 278) = ( 0.6025641 -0.0074019 0.3716106), wk = 0.0023866 k( 279) = ( 0.6057692 -0.0166543 0.3768446), wk = 0.0023866 k( 280) = ( 0.6089744 -0.0259067 0.3820785), wk = 0.0023866 k( 281) = ( 0.6121795 -0.0351591 0.3873125), wk = 0.0023866 k( 282) = ( 0.6153846 -0.0444116 0.3925464), wk = 0.0023866 k( 283) = ( 0.6185897 -0.0536640 0.3977804), wk = 0.0023866 k( 284) = ( 0.6217949 -0.0629164 0.4030143), wk = 0.0023866 k( 285) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023866 k( 286) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023866 k( 287) = ( 0.6195652 -0.0690310 0.4171232), wk = 0.0023866 k( 288) = ( 0.6141304 -0.0658932 0.4259982), wk = 0.0023866 k( 289) = ( 0.6086957 -0.0627555 0.4348732), wk = 0.0023866 k( 290) = ( 0.6032609 -0.0596177 0.4437481), wk = 0.0023866 k( 291) = ( 0.5978261 -0.0564799 0.4526231), wk = 0.0023866 k( 292) = ( 0.5923913 -0.0533421 0.4614981), wk = 0.0023866 k( 293) = ( 0.5869565 -0.0502044 0.4703730), wk = 0.0023866 k( 294) = ( 0.5815217 -0.0470666 0.4792480), wk = 0.0023866 k( 295) = ( 0.5760870 -0.0439288 0.4881230), wk = 0.0023866 k( 296) = ( 0.5706522 -0.0407910 0.4969979), wk = 0.0023866 k( 297) = ( 0.5652174 -0.0376533 0.5058729), wk = 0.0023866 k( 298) = ( 0.5597826 -0.0345155 0.5147478), wk = 0.0023866 k( 299) = ( 0.5543478 -0.0313777 0.5236228), wk = 0.0023866 k( 300) = ( 0.5489130 -0.0282400 0.5324978), wk = 0.0023866 k( 301) = ( 0.5434783 -0.0251022 0.5413727), wk = 0.0023866 k( 302) = ( 0.5380435 -0.0219644 0.5502477), wk = 0.0023866 k( 303) = ( 0.5326087 -0.0188266 0.5591227), wk = 0.0023866 k( 304) = ( 0.5271739 -0.0156889 0.5679976), wk = 0.0023866 k( 305) = ( 0.5217391 -0.0125511 0.5768726), wk = 0.0023866 k( 306) = ( 0.5163043 -0.0094133 0.5857475), wk = 0.0023866 k( 307) = ( 0.5108696 -0.0062755 0.5946225), wk = 0.0023866 k( 308) = ( 0.5054348 -0.0031378 0.6034975), wk = 0.0023866 k( 309) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0023866 k( 310) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0023866 k( 311) = ( 0.5000000 0.0064150 0.6033002), wk = 0.0023866 k( 312) = ( 0.5000000 0.0128300 0.5942281), wk = 0.0023866 k( 313) = ( 0.5000000 0.0192450 0.5851559), wk = 0.0023866 k( 314) = ( 0.5000000 0.0256600 0.5760837), wk = 0.0023866 k( 315) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0023866 k( 316) = ( 0.5000000 0.0384900 0.5579393), wk = 0.0023866 k( 317) = ( 0.5000000 0.0449050 0.5488671), wk = 0.0023866 k( 318) = ( 0.5000000 0.0513200 0.5397950), wk = 0.0023866 k( 319) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0023866 k( 320) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0023866 k( 321) = ( 0.5000000 0.0705650 0.5125784), wk = 0.0023866 k( 322) = ( 0.5000000 0.0769800 0.5035062), wk = 0.0023866 k( 323) = ( 0.5000000 0.0833950 0.4944340), wk = 0.0023866 k( 324) = ( 0.5000000 0.0898100 0.4853619), wk = 0.0023866 k( 325) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0023866 k( 326) = ( 0.5000000 0.1026400 0.4672175), wk = 0.0023866 k( 327) = ( 0.5000000 0.1090550 0.4581453), wk = 0.0023866 k( 328) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0023866 k( 329) = ( 0.5000000 0.1218851 0.4400009), wk = 0.0023866 k( 330) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0023866 k( 331) = ( 0.5000000 0.1347151 0.4218566), wk = 0.0023866 k( 332) = ( 0.5000000 0.1411301 0.4127844), wk = 0.0023866 k( 333) = ( 0.5000000 0.1475451 0.4037122), wk = 0.0023866 k( 334) = ( 0.5000000 0.1539601 0.3946400), wk = 0.0023866 k( 335) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0023866 k( 336) = ( 0.5000000 0.1667901 0.3764957), wk = 0.0023866 k( 337) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0023866 k( 338) = ( 0.5000000 0.1796201 0.3583513), wk = 0.0023866 k( 339) = ( 0.5000000 0.1860351 0.3492791), wk = 0.0023866 k( 340) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0023866 k( 341) = ( 0.5000000 0.1988651 0.3311347), wk = 0.0023866 k( 342) = ( 0.5000000 0.2052801 0.3220625), wk = 0.0023866 k( 343) = ( 0.5000000 0.2116951 0.3129904), wk = 0.0023866 k( 344) = ( 0.5000000 0.2181101 0.3039182), wk = 0.0023866 k( 345) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0023866 k( 346) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0023866 k( 347) = ( 0.5000000 0.2373551 0.2767016), wk = 0.0023866 k( 348) = ( 0.5000000 0.2437701 0.2676294), wk = 0.0023866 k( 349) = ( 0.5000000 0.2501851 0.2585572), wk = 0.0023866 k( 350) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0023866 k( 351) = ( 0.5000000 0.2630151 0.2404129), wk = 0.0023866 k( 352) = ( 0.5000000 0.2694301 0.2313407), wk = 0.0023866 k( 353) = ( 0.5000000 0.2758451 0.2222685), wk = 0.0023866 k( 354) = ( 0.5000000 0.2822601 0.2131963), wk = 0.0023866 k( 355) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023866 k( 356) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023866 k( 357) = ( 0.4967949 0.2868247 0.2145921), wk = 0.0023866 k( 358) = ( 0.4935897 0.2849742 0.2250600), wk = 0.0023866 k( 359) = ( 0.4903846 0.2831237 0.2355279), wk = 0.0023866 k( 360) = ( 0.4871795 0.2812732 0.2459958), wk = 0.0023866 k( 361) = ( 0.4839744 0.2794227 0.2564637), wk = 0.0023866 k( 362) = ( 0.4807692 0.2775722 0.2669316), wk = 0.0023866 k( 363) = ( 0.4775641 0.2757218 0.2773995), wk = 0.0023866 k( 364) = ( 0.4743590 0.2738713 0.2878674), wk = 0.0023866 k( 365) = ( 0.4711538 0.2720208 0.2983353), wk = 0.0023866 k( 366) = ( 0.4679487 0.2701703 0.3088032), wk = 0.0023866 k( 367) = ( 0.4647436 0.2683198 0.3192711), wk = 0.0023866 k( 368) = ( 0.4615385 0.2664694 0.3297390), wk = 0.0023866 k( 369) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0023866 k( 370) = ( 0.4551282 0.2627684 0.3506748), wk = 0.0023866 k( 371) = ( 0.4519231 0.2609179 0.3611427), wk = 0.0023866 k( 372) = ( 0.4487179 0.2590674 0.3716106), wk = 0.0023866 k( 373) = ( 0.4455128 0.2572169 0.3820785), wk = 0.0023866 k( 374) = ( 0.4423077 0.2553665 0.3925464), wk = 0.0023866 k( 375) = ( 0.4391026 0.2535160 0.4030143), wk = 0.0023866 k( 376) = ( 0.4358974 0.2516655 0.4134822), wk = 0.0023866 k( 377) = ( 0.4326923 0.2498150 0.4239501), wk = 0.0023866 k( 378) = ( 0.4294872 0.2479645 0.4344181), wk = 0.0023866 k( 379) = ( 0.4262821 0.2461141 0.4448860), wk = 0.0023866 k( 380) = ( 0.4230769 0.2442636 0.4553539), wk = 0.0023866 k( 381) = ( 0.4198718 0.2424131 0.4658218), wk = 0.0023866 k( 382) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0023866 k( 383) = ( 0.4134615 0.2387121 0.4867576), wk = 0.0023866 k( 384) = ( 0.4102564 0.2368616 0.4972255), wk = 0.0023866 k( 385) = ( 0.4070513 0.2350112 0.5076934), wk = 0.0023866 k( 386) = ( 0.4038462 0.2331607 0.5181613), wk = 0.0023866 k( 387) = ( 0.4006410 0.2313102 0.5286292), wk = 0.0023866 k( 388) = ( 0.3974359 0.2294597 0.5390971), wk = 0.0023866 k( 389) = ( 0.3942308 0.2276092 0.5495650), wk = 0.0023866 k( 390) = ( 0.3910256 0.2257588 0.5600329), wk = 0.0023866 k( 391) = ( 0.3878205 0.2239083 0.5705008), wk = 0.0023866 k( 392) = ( 0.3846154 0.2220578 0.5809687), wk = 0.0023866 k( 393) = ( 0.3814103 0.2202073 0.5914366), wk = 0.0023866 k( 394) = ( 0.3782051 0.2183568 0.6019045), wk = 0.0023866 k( 395) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023866 k( 396) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023866 k( 397) = ( 0.6195652 -0.0815821 0.4082483), wk = 0.0023866 k( 398) = ( 0.6141304 -0.0909954 0.4082483), wk = 0.0023866 k( 399) = ( 0.6086957 -0.1004087 0.4082483), wk = 0.0023866 k( 400) = ( 0.6032609 -0.1098221 0.4082483), wk = 0.0023866 k( 401) = ( 0.5978261 -0.1192354 0.4082483), wk = 0.0023866 k( 402) = ( 0.5923913 -0.1286487 0.4082483), wk = 0.0023866 k( 403) = ( 0.5869565 -0.1380620 0.4082483), wk = 0.0023866 k( 404) = ( 0.5815217 -0.1474753 0.4082483), wk = 0.0023866 k( 405) = ( 0.5760870 -0.1568887 0.4082483), wk = 0.0023866 k( 406) = ( 0.5706522 -0.1663020 0.4082483), wk = 0.0023866 k( 407) = ( 0.5652174 -0.1757153 0.4082483), wk = 0.0023866 k( 408) = ( 0.5597826 -0.1851286 0.4082483), wk = 0.0023866 k( 409) = ( 0.5543478 -0.1945419 0.4082483), wk = 0.0023866 k( 410) = ( 0.5489130 -0.2039553 0.4082483), wk = 0.0023866 k( 411) = ( 0.5434783 -0.2133686 0.4082483), wk = 0.0023866 k( 412) = ( 0.5380435 -0.2227819 0.4082483), wk = 0.0023866 k( 413) = ( 0.5326087 -0.2321952 0.4082483), wk = 0.0023866 k( 414) = ( 0.5271739 -0.2416085 0.4082483), wk = 0.0023866 k( 415) = ( 0.5217391 -0.2510219 0.4082483), wk = 0.0023866 k( 416) = ( 0.5163043 -0.2604352 0.4082483), wk = 0.0023866 k( 417) = ( 0.5108696 -0.2698485 0.4082483), wk = 0.0023866 k( 418) = ( 0.5054348 -0.2792618 0.4082483), wk = 0.0023866 k( 419) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023866 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023866 k( 2) = ( 0.0079365 -0.0000000 0.0079365), wk = 0.0023866 k( 3) = ( 0.0158730 -0.0000000 0.0158730), wk = 0.0023866 k( 4) = ( 0.0238095 0.0000000 0.0238095), wk = 0.0023866 k( 5) = ( 0.0317460 -0.0000000 0.0317460), wk = 0.0023866 k( 6) = ( 0.0396825 -0.0000000 0.0396825), wk = 0.0023866 k( 7) = ( 0.0476191 -0.0000000 0.0476191), wk = 0.0023866 k( 8) = ( 0.0555556 -0.0000000 0.0555556), wk = 0.0023866 k( 9) = ( 0.0634921 -0.0000000 0.0634921), wk = 0.0023866 k( 10) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0023866 k( 11) = ( 0.0793651 -0.0000000 0.0793651), wk = 0.0023866 k( 12) = ( 0.0873016 -0.0000000 0.0873016), wk = 0.0023866 k( 13) = ( 0.0952381 -0.0000000 0.0952381), wk = 0.0023866 k( 14) = ( 0.1031746 0.0000000 0.1031746), wk = 0.0023866 k( 15) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0023866 k( 16) = ( 0.1190476 -0.0000000 0.1190476), wk = 0.0023866 k( 17) = ( 0.1269841 -0.0000000 0.1269841), wk = 0.0023866 k( 18) = ( 0.1349206 0.0000000 0.1349206), wk = 0.0023866 k( 19) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0023866 k( 20) = ( 0.1507937 0.0000000 0.1507937), wk = 0.0023866 k( 21) = ( 0.1587302 -0.0000000 0.1587302), wk = 0.0023866 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0023866 k( 23) = ( 0.1746032 -0.0000000 0.1746032), wk = 0.0023866 k( 24) = ( 0.1825397 -0.0000000 0.1825397), wk = 0.0023866 k( 25) = ( 0.1904762 -0.0000000 0.1904762), wk = 0.0023866 k( 26) = ( 0.1984127 0.0000000 0.1984127), wk = 0.0023866 k( 27) = ( 0.2063492 0.0000000 0.2063492), wk = 0.0023866 k( 28) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0023866 k( 29) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0023866 k( 30) = ( 0.2301587 -0.0000000 0.2301587), wk = 0.0023866 k( 31) = ( 0.2380952 -0.0000000 0.2380952), wk = 0.0023866 k( 32) = ( 0.2460317 -0.0000000 0.2460317), wk = 0.0023866 k( 33) = ( 0.2539683 0.0000000 0.2539683), wk = 0.0023866 k( 34) = ( 0.2619048 0.0000000 0.2619048), wk = 0.0023866 k( 35) = ( 0.2698413 -0.0000000 0.2698413), wk = 0.0023866 k( 36) = ( 0.2777778 0.0000000 0.2777778), wk = 0.0023866 k( 37) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0023866 k( 38) = ( 0.2936508 0.0000000 0.2936508), wk = 0.0023866 k( 39) = ( 0.3015873 0.0000000 0.3015873), wk = 0.0023866 k( 40) = ( 0.3095238 0.0000000 0.3095238), wk = 0.0023866 k( 41) = ( 0.3174603 -0.0000000 0.3174603), wk = 0.0023866 k( 42) = ( 0.3253968 -0.0000000 0.3253968), wk = 0.0023866 k( 43) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0023866 k( 44) = ( 0.3412698 -0.0000000 0.3412698), wk = 0.0023866 k( 45) = ( 0.3492063 -0.0000000 0.3492063), wk = 0.0023866 k( 46) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0023866 k( 47) = ( 0.3650794 -0.0000000 0.3650794), wk = 0.0023866 k( 48) = ( 0.3730159 0.0000000 0.3730159), wk = 0.0023866 k( 49) = ( 0.3809524 -0.0000000 0.3809524), wk = 0.0023866 k( 50) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0023866 k( 51) = ( 0.3968254 0.0000000 0.3968254), wk = 0.0023866 k( 52) = ( 0.4047619 -0.0000000 0.4047619), wk = 0.0023866 k( 53) = ( 0.4126984 0.0000000 0.4126984), wk = 0.0023866 k( 54) = ( 0.4206349 0.0000000 0.4206349), wk = 0.0023866 k( 55) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0023866 k( 56) = ( 0.4365079 0.0000000 0.4365079), wk = 0.0023866 k( 57) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0023866 k( 58) = ( 0.4523810 -0.0000000 0.4523810), wk = 0.0023866 k( 59) = ( 0.4603175 -0.0000000 0.4603175), wk = 0.0023866 k( 60) = ( 0.4682540 0.0000000 0.4682540), wk = 0.0023866 k( 61) = ( 0.4761905 -0.0000000 0.4761905), wk = 0.0023866 k( 62) = ( 0.4841270 0.0000000 0.4841270), wk = 0.0023866 k( 63) = ( 0.4920635 -0.0000000 0.4920635), wk = 0.0023866 k( 64) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0023866 k( 65) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0023866 k( 66) = ( 0.5000000 0.0078125 0.5078125), wk = 0.0023866 k( 67) = ( 0.5000000 0.0156250 0.5156250), wk = 0.0023866 k( 68) = ( 0.5000000 0.0234375 0.5234375), wk = 0.0023866 k( 69) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0023866 k( 70) = ( 0.5000000 0.0390625 0.5390625), wk = 0.0023866 k( 71) = ( 0.5000000 0.0468750 0.5468750), wk = 0.0023866 k( 72) = ( 0.5000000 0.0546875 0.5546875), wk = 0.0023866 k( 73) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0023866 k( 74) = ( 0.5000000 0.0703125 0.5703125), wk = 0.0023866 k( 75) = ( 0.5000000 0.0781250 0.5781250), wk = 0.0023866 k( 76) = ( 0.5000000 0.0859375 0.5859375), wk = 0.0023866 k( 77) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0023866 k( 78) = ( 0.5000000 0.1015625 0.6015625), wk = 0.0023866 k( 79) = ( 0.5000000 0.1093750 0.6093750), wk = 0.0023866 k( 80) = ( 0.5000000 0.1171875 0.6171875), wk = 0.0023866 k( 81) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0023866 k( 82) = ( 0.5000000 0.1328125 0.6328125), wk = 0.0023866 k( 83) = ( 0.5000000 0.1406250 0.6406250), wk = 0.0023866 k( 84) = ( 0.5000000 0.1484375 0.6484375), wk = 0.0023866 k( 85) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0023866 k( 86) = ( 0.5000000 0.1640625 0.6640625), wk = 0.0023866 k( 87) = ( 0.5000000 0.1718750 0.6718750), wk = 0.0023866 k( 88) = ( 0.5000000 0.1796875 0.6796875), wk = 0.0023866 k( 89) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0023866 k( 90) = ( 0.5000000 0.1953125 0.6953125), wk = 0.0023866 k( 91) = ( 0.5000000 0.2031250 0.7031250), wk = 0.0023866 k( 92) = ( 0.5000000 0.2109375 0.7109375), wk = 0.0023866 k( 93) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0023866 k( 94) = ( 0.5000000 0.2265625 0.7265625), wk = 0.0023866 k( 95) = ( 0.5000000 0.2343750 0.7343750), wk = 0.0023866 k( 96) = ( 0.5000000 0.2421875 0.7421875), wk = 0.0023866 k( 97) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023866 k( 98) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023866 k( 99) = ( 0.4945652 0.2554348 0.7500000), wk = 0.0023866 k( 100) = ( 0.4891304 0.2608696 0.7500000), wk = 0.0023866 k( 101) = ( 0.4836956 0.2663044 0.7500000), wk = 0.0023866 k( 102) = ( 0.4782609 0.2717391 0.7500000), wk = 0.0023866 k( 103) = ( 0.4728261 0.2771739 0.7500000), wk = 0.0023866 k( 104) = ( 0.4673913 0.2826087 0.7500000), wk = 0.0023866 k( 105) = ( 0.4619565 0.2880435 0.7500000), wk = 0.0023866 k( 106) = ( 0.4565217 0.2934783 0.7500000), wk = 0.0023866 k( 107) = ( 0.4510870 0.2989130 0.7500000), wk = 0.0023866 k( 108) = ( 0.4456522 0.3043478 0.7500000), wk = 0.0023866 k( 109) = ( 0.4402174 0.3097826 0.7500000), wk = 0.0023866 k( 110) = ( 0.4347826 0.3152174 0.7500000), wk = 0.0023866 k( 111) = ( 0.4293478 0.3206522 0.7500000), wk = 0.0023866 k( 112) = ( 0.4239130 0.3260870 0.7500000), wk = 0.0023866 k( 113) = ( 0.4184783 0.3315217 0.7500000), wk = 0.0023866 k( 114) = ( 0.4130435 0.3369565 0.7500000), wk = 0.0023866 k( 115) = ( 0.4076087 0.3423913 0.7500000), wk = 0.0023866 k( 116) = ( 0.4021739 0.3478261 0.7500000), wk = 0.0023866 k( 117) = ( 0.3967391 0.3532609 0.7500000), wk = 0.0023866 k( 118) = ( 0.3913044 0.3586957 0.7500000), wk = 0.0023866 k( 119) = ( 0.3858696 0.3641304 0.7500000), wk = 0.0023866 k( 120) = ( 0.3804348 0.3695652 0.7500000), wk = 0.0023866 k( 121) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023866 k( 122) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023866 k( 123) = ( 0.3694030 0.3694030 0.7388060), wk = 0.0023866 k( 124) = ( 0.3638060 0.3638060 0.7276119), wk = 0.0023866 k( 125) = ( 0.3582090 0.3582090 0.7164179), wk = 0.0023866 k( 126) = ( 0.3526119 0.3526119 0.7052239), wk = 0.0023866 k( 127) = ( 0.3470149 0.3470149 0.6940298), wk = 0.0023866 k( 128) = ( 0.3414179 0.3414179 0.6828358), wk = 0.0023866 k( 129) = ( 0.3358209 0.3358209 0.6716418), wk = 0.0023866 k( 130) = ( 0.3302239 0.3302239 0.6604478), wk = 0.0023866 k( 131) = ( 0.3246269 0.3246269 0.6492537), wk = 0.0023866 k( 132) = ( 0.3190299 0.3190299 0.6380597), wk = 0.0023866 k( 133) = ( 0.3134328 0.3134328 0.6268657), wk = 0.0023866 k( 134) = ( 0.3078358 0.3078358 0.6156716), wk = 0.0023866 k( 135) = ( 0.3022388 0.3022388 0.6044776), wk = 0.0023866 k( 136) = ( 0.2966418 0.2966418 0.5932836), wk = 0.0023866 k( 137) = ( 0.2910448 0.2910448 0.5820895), wk = 0.0023866 k( 138) = ( 0.2854478 0.2854478 0.5708955), wk = 0.0023866 k( 139) = ( 0.2798507 0.2798507 0.5597015), wk = 0.0023866 k( 140) = ( 0.2742537 0.2742537 0.5485075), wk = 0.0023866 k( 141) = ( 0.2686567 0.2686567 0.5373134), wk = 0.0023866 k( 142) = ( 0.2630597 0.2630597 0.5261194), wk = 0.0023866 k( 143) = ( 0.2574627 0.2574627 0.5149254), wk = 0.0023866 k( 144) = ( 0.2518657 0.2518657 0.5037313), wk = 0.0023866 k( 145) = ( 0.2462687 0.2462687 0.4925373), wk = 0.0023866 k( 146) = ( 0.2406716 0.2406716 0.4813433), wk = 0.0023866 k( 147) = ( 0.2350746 0.2350746 0.4701492), wk = 0.0023866 k( 148) = ( 0.2294776 0.2294776 0.4589552), wk = 0.0023866 k( 149) = ( 0.2238806 0.2238806 0.4477612), wk = 0.0023866 k( 150) = ( 0.2182836 0.2182836 0.4365672), wk = 0.0023866 k( 151) = ( 0.2126866 0.2126866 0.4253731), wk = 0.0023866 k( 152) = ( 0.2070896 0.2070896 0.4141791), wk = 0.0023866 k( 153) = ( 0.2014925 0.2014925 0.4029851), wk = 0.0023866 k( 154) = ( 0.1958955 0.1958955 0.3917910), wk = 0.0023866 k( 155) = ( 0.1902985 0.1902985 0.3805970), wk = 0.0023866 k( 156) = ( 0.1847015 0.1847015 0.3694030), wk = 0.0023866 k( 157) = ( 0.1791045 0.1791045 0.3582090), wk = 0.0023866 k( 158) = ( 0.1735075 0.1735075 0.3470149), wk = 0.0023866 k( 159) = ( 0.1679104 0.1679104 0.3358209), wk = 0.0023866 k( 160) = ( 0.1623134 0.1623134 0.3246269), wk = 0.0023866 k( 161) = ( 0.1567164 0.1567164 0.3134328), wk = 0.0023866 k( 162) = ( 0.1511194 0.1511194 0.3022388), wk = 0.0023866 k( 163) = ( 0.1455224 0.1455224 0.2910448), wk = 0.0023866 k( 164) = ( 0.1399254 0.1399254 0.2798507), wk = 0.0023866 k( 165) = ( 0.1343284 0.1343284 0.2686567), wk = 0.0023866 k( 166) = ( 0.1287313 0.1287313 0.2574627), wk = 0.0023866 k( 167) = ( 0.1231343 0.1231343 0.2462687), wk = 0.0023866 k( 168) = ( 0.1175373 0.1175373 0.2350746), wk = 0.0023866 k( 169) = ( 0.1119403 0.1119403 0.2238806), wk = 0.0023866 k( 170) = ( 0.1063433 0.1063433 0.2126866), wk = 0.0023866 k( 171) = ( 0.1007463 0.1007463 0.2014925), wk = 0.0023866 k( 172) = ( 0.0951493 0.0951492 0.1902985), wk = 0.0023866 k( 173) = ( 0.0895522 0.0895522 0.1791045), wk = 0.0023866 k( 174) = ( 0.0839552 0.0839552 0.1679104), wk = 0.0023866 k( 175) = ( 0.0783582 0.0783582 0.1567164), wk = 0.0023866 k( 176) = ( 0.0727612 0.0727612 0.1455224), wk = 0.0023866 k( 177) = ( 0.0671642 0.0671642 0.1343284), wk = 0.0023866 k( 178) = ( 0.0615672 0.0615672 0.1231343), wk = 0.0023866 k( 179) = ( 0.0559702 0.0559701 0.1119403), wk = 0.0023866 k( 180) = ( 0.0503731 0.0503731 0.1007463), wk = 0.0023866 k( 181) = ( 0.0447761 0.0447761 0.0895522), wk = 0.0023866 k( 182) = ( 0.0391791 0.0391791 0.0783582), wk = 0.0023866 k( 183) = ( 0.0335821 0.0335821 0.0671642), wk = 0.0023866 k( 184) = ( 0.0279851 0.0279851 0.0559702), wk = 0.0023866 k( 185) = ( 0.0223881 0.0223881 0.0447761), wk = 0.0023866 k( 186) = ( 0.0167910 0.0167910 0.0335821), wk = 0.0023866 k( 187) = ( 0.0111940 0.0111940 0.0223881), wk = 0.0023866 k( 188) = ( 0.0055970 0.0055970 0.0111940), wk = 0.0023866 k( 189) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023866 k( 190) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023866 k( 191) = ( 0.0090909 0.0090909 0.0090909), wk = 0.0023866 k( 192) = ( 0.0181818 0.0181818 0.0181818), wk = 0.0023866 k( 193) = ( 0.0272727 0.0272727 0.0272727), wk = 0.0023866 k( 194) = ( 0.0363636 0.0363636 0.0363636), wk = 0.0023866 k( 195) = ( 0.0454546 0.0454545 0.0454546), wk = 0.0023866 k( 196) = ( 0.0545455 0.0545455 0.0545455), wk = 0.0023866 k( 197) = ( 0.0636364 0.0636364 0.0636364), wk = 0.0023866 k( 198) = ( 0.0727273 0.0727273 0.0727273), wk = 0.0023866 k( 199) = ( 0.0818182 0.0818182 0.0818182), wk = 0.0023866 k( 200) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0023866 k( 201) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0023866 k( 202) = ( 0.1090909 0.1090909 0.1090909), wk = 0.0023866 k( 203) = ( 0.1181818 0.1181818 0.1181818), wk = 0.0023866 k( 204) = ( 0.1272727 0.1272727 0.1272727), wk = 0.0023866 k( 205) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0023866 k( 206) = ( 0.1454545 0.1454545 0.1454545), wk = 0.0023866 k( 207) = ( 0.1545455 0.1545454 0.1545455), wk = 0.0023866 k( 208) = ( 0.1636364 0.1636364 0.1636364), wk = 0.0023866 k( 209) = ( 0.1727273 0.1727273 0.1727273), wk = 0.0023866 k( 210) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0023866 k( 211) = ( 0.1909091 0.1909091 0.1909091), wk = 0.0023866 k( 212) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0023866 k( 213) = ( 0.2090909 0.2090909 0.2090909), wk = 0.0023866 k( 214) = ( 0.2181818 0.2181818 0.2181818), wk = 0.0023866 k( 215) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0023866 k( 216) = ( 0.2363636 0.2363636 0.2363636), wk = 0.0023866 k( 217) = ( 0.2454545 0.2454545 0.2454546), wk = 0.0023866 k( 218) = ( 0.2545455 0.2545455 0.2545455), wk = 0.0023866 k( 219) = ( 0.2636364 0.2636364 0.2636364), wk = 0.0023866 k( 220) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0023866 k( 221) = ( 0.2818182 0.2818182 0.2818182), wk = 0.0023866 k( 222) = ( 0.2909091 0.2909091 0.2909091), wk = 0.0023866 k( 223) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0023866 k( 224) = ( 0.3090909 0.3090909 0.3090909), wk = 0.0023866 k( 225) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0023866 k( 226) = ( 0.3272727 0.3272727 0.3272727), wk = 0.0023866 k( 227) = ( 0.3363636 0.3363636 0.3363636), wk = 0.0023866 k( 228) = ( 0.3454546 0.3454546 0.3454546), wk = 0.0023866 k( 229) = ( 0.3545454 0.3545454 0.3545455), wk = 0.0023866 k( 230) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0023866 k( 231) = ( 0.3727273 0.3727273 0.3727273), wk = 0.0023866 k( 232) = ( 0.3818182 0.3818182 0.3818182), wk = 0.0023866 k( 233) = ( 0.3909091 0.3909091 0.3909091), wk = 0.0023866 k( 234) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0023866 k( 235) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0023866 k( 236) = ( 0.4181818 0.4181818 0.4181818), wk = 0.0023866 k( 237) = ( 0.4272727 0.4272727 0.4272727), wk = 0.0023866 k( 238) = ( 0.4363636 0.4363636 0.4363636), wk = 0.0023866 k( 239) = ( 0.4454546 0.4454545 0.4454545), wk = 0.0023866 k( 240) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0023866 k( 241) = ( 0.4636364 0.4636364 0.4636364), wk = 0.0023866 k( 242) = ( 0.4727273 0.4727273 0.4727273), wk = 0.0023866 k( 243) = ( 0.4818182 0.4818182 0.4818182), wk = 0.0023866 k( 244) = ( 0.4909091 0.4909091 0.4909091), wk = 0.0023866 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023866 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023866 k( 247) = ( 0.5032051 0.4935897 0.5032051), wk = 0.0023866 k( 248) = ( 0.5064103 0.4871795 0.5064103), wk = 0.0023866 k( 249) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0023866 k( 250) = ( 0.5128205 0.4743590 0.5128205), wk = 0.0023866 k( 251) = ( 0.5160256 0.4679487 0.5160256), wk = 0.0023866 k( 252) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0023866 k( 253) = ( 0.5224359 0.4551282 0.5224359), wk = 0.0023866 k( 254) = ( 0.5256410 0.4487180 0.5256410), wk = 0.0023866 k( 255) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0023866 k( 256) = ( 0.5320513 0.4358974 0.5320513), wk = 0.0023866 k( 257) = ( 0.5352564 0.4294872 0.5352564), wk = 0.0023866 k( 258) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0023866 k( 259) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0023866 k( 260) = ( 0.5448718 0.4102564 0.5448718), wk = 0.0023866 k( 261) = ( 0.5480769 0.4038462 0.5480769), wk = 0.0023866 k( 262) = ( 0.5512820 0.3974359 0.5512820), wk = 0.0023866 k( 263) = ( 0.5544872 0.3910256 0.5544872), wk = 0.0023866 k( 264) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0023866 k( 265) = ( 0.5608974 0.3782051 0.5608974), wk = 0.0023866 k( 266) = ( 0.5641026 0.3717949 0.5641026), wk = 0.0023866 k( 267) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0023866 k( 268) = ( 0.5705128 0.3589744 0.5705128), wk = 0.0023866 k( 269) = ( 0.5737180 0.3525641 0.5737180), wk = 0.0023866 k( 270) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0023866 k( 271) = ( 0.5801282 0.3397436 0.5801282), wk = 0.0023866 k( 272) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0023866 k( 273) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0023866 k( 274) = ( 0.5897436 0.3205128 0.5897436), wk = 0.0023866 k( 275) = ( 0.5929487 0.3141026 0.5929487), wk = 0.0023866 k( 276) = ( 0.5961538 0.3076923 0.5961538), wk = 0.0023866 k( 277) = ( 0.5993590 0.3012821 0.5993590), wk = 0.0023866 k( 278) = ( 0.6025641 0.2948718 0.6025641), wk = 0.0023866 k( 279) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0023866 k( 280) = ( 0.6089744 0.2820513 0.6089744), wk = 0.0023866 k( 281) = ( 0.6121795 0.2756410 0.6121795), wk = 0.0023866 k( 282) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0023866 k( 283) = ( 0.6185897 0.2628205 0.6185897), wk = 0.0023866 k( 284) = ( 0.6217949 0.2564103 0.6217949), wk = 0.0023866 k( 285) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023866 k( 286) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023866 k( 287) = ( 0.6195652 0.2500000 0.6304348), wk = 0.0023866 k( 288) = ( 0.6141304 0.2500000 0.6358696), wk = 0.0023866 k( 289) = ( 0.6086957 0.2500000 0.6413043), wk = 0.0023866 k( 290) = ( 0.6032609 0.2500000 0.6467391), wk = 0.0023866 k( 291) = ( 0.5978261 0.2500000 0.6521739), wk = 0.0023866 k( 292) = ( 0.5923913 0.2500000 0.6576087), wk = 0.0023866 k( 293) = ( 0.5869565 0.2500000 0.6630435), wk = 0.0023866 k( 294) = ( 0.5815217 0.2500000 0.6684783), wk = 0.0023866 k( 295) = ( 0.5760870 0.2500000 0.6739130), wk = 0.0023866 k( 296) = ( 0.5706522 0.2500000 0.6793478), wk = 0.0023866 k( 297) = ( 0.5652174 0.2500000 0.6847826), wk = 0.0023866 k( 298) = ( 0.5597826 0.2500000 0.6902174), wk = 0.0023866 k( 299) = ( 0.5543478 0.2500000 0.6956522), wk = 0.0023866 k( 300) = ( 0.5489130 0.2500000 0.7010870), wk = 0.0023866 k( 301) = ( 0.5434783 0.2500000 0.7065217), wk = 0.0023866 k( 302) = ( 0.5380435 0.2500000 0.7119565), wk = 0.0023866 k( 303) = ( 0.5326087 0.2500000 0.7173913), wk = 0.0023866 k( 304) = ( 0.5271739 0.2500000 0.7228261), wk = 0.0023866 k( 305) = ( 0.5217391 0.2500000 0.7282609), wk = 0.0023866 k( 306) = ( 0.5163043 0.2500000 0.7336957), wk = 0.0023866 k( 307) = ( 0.5108696 0.2500000 0.7391304), wk = 0.0023866 k( 308) = ( 0.5054348 0.2500000 0.7445652), wk = 0.0023866 k( 309) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023866 k( 310) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023866 k( 311) = ( 0.5000000 0.2555556 0.7444444), wk = 0.0023866 k( 312) = ( 0.5000000 0.2611111 0.7388889), wk = 0.0023866 k( 313) = ( 0.5000000 0.2666667 0.7333333), wk = 0.0023866 k( 314) = ( 0.5000000 0.2722222 0.7277778), wk = 0.0023866 k( 315) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0023866 k( 316) = ( 0.5000000 0.2833333 0.7166667), wk = 0.0023866 k( 317) = ( 0.5000000 0.2888889 0.7111111), wk = 0.0023866 k( 318) = ( 0.5000000 0.2944444 0.7055556), wk = 0.0023866 k( 319) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0023866 k( 320) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0023866 k( 321) = ( 0.5000000 0.3111111 0.6888889), wk = 0.0023866 k( 322) = ( 0.5000000 0.3166667 0.6833333), wk = 0.0023866 k( 323) = ( 0.5000000 0.3222222 0.6777778), wk = 0.0023866 k( 324) = ( 0.5000000 0.3277778 0.6722222), wk = 0.0023866 k( 325) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0023866 k( 326) = ( 0.5000000 0.3388889 0.6611111), wk = 0.0023866 k( 327) = ( 0.5000000 0.3444444 0.6555556), wk = 0.0023866 k( 328) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0023866 k( 329) = ( 0.5000000 0.3555556 0.6444444), wk = 0.0023866 k( 330) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0023866 k( 331) = ( 0.5000000 0.3666667 0.6333333), wk = 0.0023866 k( 332) = ( 0.5000000 0.3722222 0.6277778), wk = 0.0023866 k( 333) = ( 0.5000000 0.3777778 0.6222222), wk = 0.0023866 k( 334) = ( 0.5000000 0.3833333 0.6166667), wk = 0.0023866 k( 335) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0023866 k( 336) = ( 0.5000000 0.3944444 0.6055556), wk = 0.0023866 k( 337) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0023866 k( 338) = ( 0.5000000 0.4055556 0.5944444), wk = 0.0023866 k( 339) = ( 0.5000000 0.4111111 0.5888889), wk = 0.0023866 k( 340) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0023866 k( 341) = ( 0.5000000 0.4222222 0.5777778), wk = 0.0023866 k( 342) = ( 0.5000000 0.4277778 0.5722222), wk = 0.0023866 k( 343) = ( 0.5000000 0.4333333 0.5666667), wk = 0.0023866 k( 344) = ( 0.5000000 0.4388889 0.5611111), wk = 0.0023866 k( 345) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0023866 k( 346) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0023866 k( 347) = ( 0.5000000 0.4555556 0.5444444), wk = 0.0023866 k( 348) = ( 0.5000000 0.4611111 0.5388889), wk = 0.0023866 k( 349) = ( 0.5000000 0.4666667 0.5333333), wk = 0.0023866 k( 350) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0023866 k( 351) = ( 0.5000000 0.4777778 0.5222222), wk = 0.0023866 k( 352) = ( 0.5000000 0.4833333 0.5166667), wk = 0.0023866 k( 353) = ( 0.5000000 0.4888889 0.5111111), wk = 0.0023866 k( 354) = ( 0.5000000 0.4944444 0.5055556), wk = 0.0023866 k( 355) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023866 k( 356) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023866 k( 357) = ( 0.4967949 0.4967949 0.5064103), wk = 0.0023866 k( 358) = ( 0.4935897 0.4935897 0.5128205), wk = 0.0023866 k( 359) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0023866 k( 360) = ( 0.4871795 0.4871795 0.5256410), wk = 0.0023866 k( 361) = ( 0.4839744 0.4839744 0.5320513), wk = 0.0023866 k( 362) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0023866 k( 363) = ( 0.4775641 0.4775641 0.5448718), wk = 0.0023866 k( 364) = ( 0.4743590 0.4743590 0.5512820), wk = 0.0023866 k( 365) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0023866 k( 366) = ( 0.4679487 0.4679487 0.5641026), wk = 0.0023866 k( 367) = ( 0.4647436 0.4647436 0.5705128), wk = 0.0023866 k( 368) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0023866 k( 369) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0023866 k( 370) = ( 0.4551282 0.4551282 0.5897436), wk = 0.0023866 k( 371) = ( 0.4519231 0.4519231 0.5961539), wk = 0.0023866 k( 372) = ( 0.4487179 0.4487179 0.6025641), wk = 0.0023866 k( 373) = ( 0.4455128 0.4455128 0.6089744), wk = 0.0023866 k( 374) = ( 0.4423077 0.4423077 0.6153846), wk = 0.0023866 k( 375) = ( 0.4391026 0.4391026 0.6217949), wk = 0.0023866 k( 376) = ( 0.4358974 0.4358974 0.6282051), wk = 0.0023866 k( 377) = ( 0.4326923 0.4326923 0.6346154), wk = 0.0023866 k( 378) = ( 0.4294872 0.4294872 0.6410256), wk = 0.0023866 k( 379) = ( 0.4262821 0.4262821 0.6474359), wk = 0.0023866 k( 380) = ( 0.4230769 0.4230769 0.6538462), wk = 0.0023866 k( 381) = ( 0.4198718 0.4198718 0.6602564), wk = 0.0023866 k( 382) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0023866 k( 383) = ( 0.4134615 0.4134615 0.6730769), wk = 0.0023866 k( 384) = ( 0.4102564 0.4102564 0.6794872), wk = 0.0023866 k( 385) = ( 0.4070513 0.4070513 0.6858974), wk = 0.0023866 k( 386) = ( 0.4038462 0.4038462 0.6923077), wk = 0.0023866 k( 387) = ( 0.4006410 0.4006410 0.6987180), wk = 0.0023866 k( 388) = ( 0.3974359 0.3974359 0.7051282), wk = 0.0023866 k( 389) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0023866 k( 390) = ( 0.3910256 0.3910256 0.7179487), wk = 0.0023866 k( 391) = ( 0.3878205 0.3878205 0.7243590), wk = 0.0023866 k( 392) = ( 0.3846154 0.3846154 0.7307692), wk = 0.0023866 k( 393) = ( 0.3814103 0.3814103 0.7371795), wk = 0.0023866 k( 394) = ( 0.3782051 0.3782051 0.7435897), wk = 0.0023866 k( 395) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023866 k( 396) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023866 k( 397) = ( 0.6195652 0.2391304 0.6195652), wk = 0.0023866 k( 398) = ( 0.6141304 0.2282609 0.6141304), wk = 0.0023866 k( 399) = ( 0.6086957 0.2173913 0.6086957), wk = 0.0023866 k( 400) = ( 0.6032609 0.2065217 0.6032609), wk = 0.0023866 k( 401) = ( 0.5978261 0.1956522 0.5978261), wk = 0.0023866 k( 402) = ( 0.5923913 0.1847826 0.5923913), wk = 0.0023866 k( 403) = ( 0.5869565 0.1739130 0.5869565), wk = 0.0023866 k( 404) = ( 0.5815217 0.1630435 0.5815217), wk = 0.0023866 k( 405) = ( 0.5760870 0.1521739 0.5760870), wk = 0.0023866 k( 406) = ( 0.5706522 0.1413044 0.5706522), wk = 0.0023866 k( 407) = ( 0.5652174 0.1304348 0.5652174), wk = 0.0023866 k( 408) = ( 0.5597826 0.1195652 0.5597826), wk = 0.0023866 k( 409) = ( 0.5543478 0.1086957 0.5543478), wk = 0.0023866 k( 410) = ( 0.5489130 0.0978261 0.5489130), wk = 0.0023866 k( 411) = ( 0.5434783 0.0869565 0.5434783), wk = 0.0023866 k( 412) = ( 0.5380435 0.0760870 0.5380435), wk = 0.0023866 k( 413) = ( 0.5326087 0.0652174 0.5326087), wk = 0.0023866 k( 414) = ( 0.5271739 0.0543478 0.5271739), wk = 0.0023866 k( 415) = ( 0.5217391 0.0434783 0.5217391), wk = 0.0023866 k( 416) = ( 0.5163043 0.0326087 0.5163043), wk = 0.0023866 k( 417) = ( 0.5108696 0.0217391 0.5108696), wk = 0.0023866 k( 418) = ( 0.5054348 0.0108696 0.5054348), wk = 0.0023866 k( 419) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0023866 Dense grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 8363 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 48, 24) NL pseudopotentials 0.02 Mb ( 24, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 645) G-vector shells 0.00 Mb ( 249) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 48, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) The potential is recalculated from file : ./AuN.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.9 secs Computing kpt #: 2 total cpu time spent up to now is 42.3 secs Computing kpt #: 3 total cpu time spent up to now is 42.7 secs Computing kpt #: 4 total cpu time spent up to now is 43.1 secs Computing kpt #: 5 total cpu time spent up to now is 43.5 secs Computing kpt #: 6 total cpu time spent up to now is 43.9 secs Computing kpt #: 7 total cpu time spent up to now is 44.3 secs Computing kpt #: 8 total cpu time spent up to now is 44.7 secs Computing kpt #: 9 total cpu time spent up to now is 45.1 secs Computing kpt #: 10 total cpu time spent up to now is 45.5 secs Computing kpt #: 11 total cpu time spent up to now is 45.8 secs Computing kpt #: 12 total cpu time spent up to now is 46.1 secs Computing kpt #: 13 total cpu time spent up to now is 46.5 secs Computing kpt #: 14 total cpu time spent up to now is 46.8 secs Computing kpt #: 15 total cpu time spent up to now is 47.1 secs Computing kpt #: 16 total cpu time spent up to now is 47.4 secs Computing kpt #: 17 total cpu time spent up to now is 47.8 secs Computing kpt #: 18 total cpu time spent up to now is 48.1 secs Computing kpt #: 19 total cpu time spent up to now is 48.4 secs Computing kpt #: 20 total cpu time spent up to now is 48.7 secs Computing kpt #: 21 total cpu time spent up to now is 49.1 secs Computing kpt #: 22 total cpu time spent up to now is 49.4 secs Computing kpt #: 23 total cpu time spent up to now is 49.7 secs Computing kpt #: 24 total cpu time spent up to now is 50.0 secs Computing kpt #: 25 total cpu time spent up to now is 50.3 secs Computing kpt #: 26 total cpu time spent up to now is 50.7 secs Computing kpt #: 27 total cpu time spent up to now is 51.0 secs Computing kpt #: 28 total cpu time spent up to now is 51.3 secs Computing kpt #: 29 total cpu time spent up to now is 51.6 secs Computing kpt #: 30 total cpu time spent up to now is 51.9 secs Computing kpt #: 31 total cpu time spent up to now is 52.2 secs Computing kpt #: 32 total cpu time spent up to now is 52.6 secs Computing kpt #: 33 total cpu time spent up to now is 53.0 secs Computing kpt #: 34 total cpu time spent up to now is 53.3 secs Computing kpt #: 35 total cpu time spent up to now is 53.7 secs Computing kpt #: 36 total cpu time spent up to now is 54.1 secs Computing kpt #: 37 total cpu time spent up to now is 54.5 secs Computing kpt #: 38 total cpu time spent up to now is 54.9 secs Computing kpt #: 39 total cpu time spent up to now is 55.3 secs Computing kpt #: 40 total cpu time spent up to now is 55.8 secs Computing kpt #: 41 total cpu time spent up to now is 56.3 secs Computing kpt #: 42 total cpu time spent up to now is 56.7 secs Computing kpt #: 43 total cpu time spent up to now is 57.1 secs Computing kpt #: 44 total cpu time spent up to now is 57.5 secs Computing kpt #: 45 total cpu time spent up to now is 57.8 secs Computing kpt #: 46 total cpu time spent up to now is 58.2 secs Computing kpt #: 47 total cpu time spent up to now is 58.5 secs Computing kpt #: 48 total cpu time spent up to now is 58.8 secs Computing kpt #: 49 total cpu time spent up to now is 59.2 secs Computing kpt #: 50 total cpu time spent up to now is 59.5 secs Computing kpt #: 51 total cpu time spent up to now is 59.8 secs Computing kpt #: 52 total cpu time spent up to now is 60.2 secs Computing kpt #: 53 total cpu time spent up to now is 60.5 secs Computing kpt #: 54 total cpu time spent up to now is 60.8 secs Computing kpt #: 55 total cpu time spent up to now is 61.1 secs Computing kpt #: 56 total cpu time spent up to now is 61.4 secs Computing kpt #: 57 total cpu time spent up to now is 61.7 secs Computing kpt #: 58 total cpu time spent up to now is 62.0 secs Computing kpt #: 59 total cpu time spent up to now is 62.3 secs Computing kpt #: 60 total cpu time spent up to now is 62.6 secs Computing kpt #: 61 total cpu time spent up to now is 62.9 secs Computing kpt #: 62 total cpu time spent up to now is 63.2 secs Computing kpt #: 63 total cpu time spent up to now is 63.5 secs Computing kpt #: 64 total cpu time spent up to now is 63.8 secs Computing kpt #: 65 total cpu time spent up to now is 64.1 secs Computing kpt #: 66 total cpu time spent up to now is 64.4 secs Computing kpt #: 67 total cpu time spent up to now is 64.8 secs Computing kpt #: 68 total cpu time spent up to now is 65.1 secs Computing kpt #: 69 total cpu time spent up to now is 65.5 secs Computing kpt #: 70 total cpu time spent up to now is 65.8 secs Computing kpt #: 71 total cpu time spent up to now is 66.2 secs Computing kpt #: 72 total cpu time spent up to now is 66.5 secs Computing kpt #: 73 total cpu time spent up to now is 66.9 secs Computing kpt #: 74 total cpu time spent up to now is 67.2 secs Computing kpt #: 75 total cpu time spent up to now is 67.6 secs Computing kpt #: 76 total cpu time spent up to now is 67.9 secs Computing kpt #: 77 total cpu time spent up to now is 68.2 secs Computing kpt #: 78 total cpu time spent up to now is 68.6 secs Computing kpt #: 79 total cpu time spent up to now is 68.9 secs Computing kpt #: 80 total cpu time spent up to now is 69.3 secs Computing kpt #: 81 total cpu time spent up to now is 69.7 secs Computing kpt #: 82 total cpu time spent up to now is 70.0 secs Computing kpt #: 83 total cpu time spent up to now is 70.4 secs Computing kpt #: 84 total cpu time spent up to now is 70.7 secs Computing kpt #: 85 total cpu time spent up to now is 71.1 secs Computing kpt #: 86 total cpu time spent up to now is 71.5 secs Computing kpt #: 87 total cpu time spent up to now is 71.9 secs Computing kpt #: 88 total cpu time spent up to now is 72.3 secs Computing kpt #: 89 total cpu time spent up to now is 72.7 secs Computing kpt #: 90 total cpu time spent up to now is 73.0 secs Computing kpt #: 91 total cpu time spent up to now is 73.4 secs Computing kpt #: 92 total cpu time spent up to now is 73.7 secs Computing kpt #: 93 total cpu time spent up to now is 74.1 secs Computing kpt #: 94 total cpu time spent up to now is 74.5 secs Computing kpt #: 95 total cpu time spent up to now is 74.9 secs Computing kpt #: 96 total cpu time spent up to now is 75.3 secs Computing kpt #: 97 total cpu time spent up to now is 75.8 secs Computing kpt #: 98 total cpu time spent up to now is 76.2 secs Computing kpt #: 99 total cpu time spent up to now is 76.6 secs Computing kpt #: 100 total cpu time spent up to now is 77.1 secs Computing kpt #: 101 total cpu time spent up to now is 77.5 secs Computing kpt #: 102 total cpu time spent up to now is 78.0 secs Computing kpt #: 103 total cpu time spent up to now is 78.4 secs Computing kpt #: 104 total cpu time spent up to now is 78.8 secs Computing kpt #: 105 total cpu time spent up to now is 79.1 secs Computing kpt #: 106 total cpu time spent up to now is 79.4 secs Computing kpt #: 107 total cpu time spent up to now is 79.8 secs Computing kpt #: 108 total cpu time spent up to now is 80.3 secs Computing kpt #: 109 total cpu time spent up to now is 80.6 secs Computing kpt #: 110 total cpu time spent up to now is 80.9 secs Computing kpt #: 111 total cpu time spent up to now is 81.2 secs Computing kpt #: 112 total cpu time spent up to now is 81.5 secs Computing kpt #: 113 total cpu time spent up to now is 81.8 secs Computing kpt #: 114 total cpu time spent up to now is 82.1 secs Computing kpt #: 115 total cpu time spent up to now is 82.5 secs Computing kpt #: 116 total cpu time spent up to now is 82.8 secs Computing kpt #: 117 total cpu time spent up to now is 83.2 secs Computing kpt #: 118 total cpu time spent up to now is 83.5 secs Computing kpt #: 119 total cpu time spent up to now is 83.8 secs Computing kpt #: 120 total cpu time spent up to now is 84.2 secs Computing kpt #: 121 total cpu time spent up to now is 84.5 secs Computing kpt #: 122 total cpu time spent up to now is 84.8 secs Computing kpt #: 123 total cpu time spent up to now is 85.1 secs Computing kpt #: 124 total cpu time spent up to now is 85.4 secs Computing kpt #: 125 total cpu time spent up to now is 85.7 secs Computing kpt #: 126 total cpu time spent up to now is 85.9 secs Computing kpt #: 127 total cpu time spent up to now is 86.2 secs Computing kpt #: 128 total cpu time spent up to now is 86.5 secs Computing kpt #: 129 total cpu time spent up to now is 86.7 secs Computing kpt #: 130 total cpu time spent up to now is 87.0 secs Computing kpt #: 131 total cpu time spent up to now is 87.3 secs Computing kpt #: 132 total cpu time spent up to now is 87.5 secs Computing kpt #: 133 total cpu time spent up to now is 87.8 secs Computing kpt #: 134 total cpu time spent up to now is 88.0 secs Computing kpt #: 135 total cpu time spent up to now is 88.3 secs Computing kpt #: 136 total cpu time spent up to now is 88.6 secs Computing kpt #: 137 total cpu time spent up to now is 88.8 secs Computing kpt #: 138 total cpu time spent up to now is 89.2 secs Computing kpt #: 139 total cpu time spent up to now is 89.4 secs Computing kpt #: 140 total cpu time spent up to now is 89.7 secs Computing kpt #: 141 total cpu time spent up to now is 90.0 secs Computing kpt #: 142 total cpu time spent up to now is 90.3 secs Computing kpt #: 143 total cpu time spent up to now is 90.6 secs Computing kpt #: 144 total cpu time spent up to now is 90.9 secs Computing kpt #: 145 total cpu time spent up to now is 91.2 secs Computing kpt #: 146 total cpu time spent up to now is 91.5 secs Computing kpt #: 147 total cpu time spent up to now is 91.8 secs Computing kpt #: 148 total cpu time spent up to now is 92.1 secs Computing kpt #: 149 total cpu time spent up to now is 92.4 secs Computing kpt #: 150 total cpu time spent up to now is 92.7 secs Computing kpt #: 151 total cpu time spent up to now is 93.0 secs Computing kpt #: 152 total cpu time spent up to now is 93.3 secs Computing kpt #: 153 total cpu time spent up to now is 93.6 secs Computing kpt #: 154 total cpu time spent up to now is 93.9 secs Computing kpt #: 155 total cpu time spent up to now is 94.2 secs Computing kpt #: 156 total cpu time spent up to now is 94.4 secs Computing kpt #: 157 total cpu time spent up to now is 94.8 secs Computing kpt #: 158 total cpu time spent up to now is 95.1 secs Computing kpt #: 159 total cpu time spent up to now is 95.4 secs Computing kpt #: 160 total cpu time spent up to now is 95.8 secs Computing kpt #: 161 total cpu time spent up to now is 96.1 secs Computing kpt #: 162 total cpu time spent up to now is 96.5 secs Computing kpt #: 163 total cpu time spent up to now is 96.8 secs Computing kpt #: 164 total cpu time spent up to now is 97.2 secs Computing kpt #: 165 total cpu time spent up to now is 97.6 secs Computing kpt #: 166 total cpu time spent up to now is 97.9 secs Computing kpt #: 167 total cpu time spent up to now is 98.2 secs Computing kpt #: 168 total cpu time spent up to now is 98.6 secs Computing kpt #: 169 total cpu time spent up to now is 98.9 secs Computing kpt #: 170 total cpu time spent up to now is 99.2 secs Computing kpt #: 171 total cpu time spent up to now is 99.5 secs Computing kpt #: 172 total cpu time spent up to now is 99.9 secs Computing kpt #: 173 total cpu time spent up to now is 100.2 secs Computing kpt #: 174 total cpu time spent up to now is 100.5 secs Computing kpt #: 175 total cpu time spent up to now is 100.9 secs Computing kpt #: 176 total cpu time spent up to now is 101.2 secs Computing kpt #: 177 total cpu time spent up to now is 101.6 secs Computing kpt #: 178 total cpu time spent up to now is 102.0 secs Computing kpt #: 179 total cpu time spent up to now is 102.3 secs Computing kpt #: 180 total cpu time spent up to now is 102.7 secs Computing kpt #: 181 total cpu time spent up to now is 103.1 secs Computing kpt #: 182 total cpu time spent up to now is 103.4 secs Computing kpt #: 183 total cpu time spent up to now is 103.8 secs Computing kpt #: 184 total cpu time spent up to now is 104.2 secs Computing kpt #: 185 total cpu time spent up to now is 104.6 secs Computing kpt #: 186 total cpu time spent up to now is 105.0 secs Computing kpt #: 187 total cpu time spent up to now is 105.4 secs Computing kpt #: 188 total cpu time spent up to now is 105.9 secs Computing kpt #: 189 total cpu time spent up to now is 106.1 secs Computing kpt #: 190 total cpu time spent up to now is 106.4 secs Computing kpt #: 191 total cpu time spent up to now is 106.8 secs Computing kpt #: 192 total cpu time spent up to now is 107.3 secs Computing kpt #: 193 total cpu time spent up to now is 107.8 secs Computing kpt #: 194 total cpu time spent up to now is 108.2 secs Computing kpt #: 195 total cpu time spent up to now is 108.6 secs Computing kpt #: 196 total cpu time spent up to now is 109.0 secs Computing kpt #: 197 total cpu time spent up to now is 109.3 secs Computing kpt #: 198 total cpu time spent up to now is 109.7 secs Computing kpt #: 199 total cpu time spent up to now is 110.0 secs Computing kpt #: 200 total cpu time spent up to now is 110.3 secs Computing kpt #: 201 total cpu time spent up to now is 110.6 secs Computing kpt #: 202 total cpu time spent up to now is 110.9 secs Computing kpt #: 203 total cpu time spent up to now is 111.4 secs Computing kpt #: 204 total cpu time spent up to now is 111.7 secs Computing kpt #: 205 total cpu time spent up to now is 112.0 secs Computing kpt #: 206 total cpu time spent up to now is 112.3 secs Computing kpt #: 207 total cpu time spent up to now is 112.6 secs Computing kpt #: 208 total cpu time spent up to now is 113.0 secs Computing kpt #: 209 total cpu time spent up to now is 113.3 secs Computing kpt #: 210 total cpu time spent up to now is 113.7 secs Computing kpt #: 211 total cpu time spent up to now is 114.0 secs Computing kpt #: 212 total cpu time spent up to now is 114.4 secs Computing kpt #: 213 total cpu time spent up to now is 114.7 secs Computing kpt #: 214 total cpu time spent up to now is 115.0 secs Computing kpt #: 215 total cpu time spent up to now is 115.3 secs Computing kpt #: 216 total cpu time spent up to now is 115.6 secs Computing kpt #: 217 total cpu time spent up to now is 115.9 secs Computing kpt #: 218 total cpu time spent up to now is 116.2 secs Computing kpt #: 219 total cpu time spent up to now is 116.6 secs Computing kpt #: 220 total cpu time spent up to now is 116.9 secs Computing kpt #: 221 total cpu time spent up to now is 117.2 secs Computing kpt #: 222 total cpu time spent up to now is 117.5 secs Computing kpt #: 223 total cpu time spent up to now is 117.8 secs Computing kpt #: 224 total cpu time spent up to now is 118.1 secs Computing kpt #: 225 total cpu time spent up to now is 118.4 secs Computing kpt #: 226 total cpu time spent up to now is 118.8 secs Computing kpt #: 227 total cpu time spent up to now is 119.1 secs Computing kpt #: 228 total cpu time spent up to now is 119.6 secs Computing kpt #: 229 total cpu time spent up to now is 119.9 secs Computing kpt #: 230 total cpu time spent up to now is 120.2 secs Computing kpt #: 231 total cpu time spent up to now is 120.5 secs Computing kpt #: 232 total cpu time spent up to now is 120.8 secs Computing kpt #: 233 total cpu time spent up to now is 121.1 secs Computing kpt #: 234 total cpu time spent up to now is 121.5 secs Computing kpt #: 235 total cpu time spent up to now is 121.8 secs Computing kpt #: 236 total cpu time spent up to now is 122.1 secs Computing kpt #: 237 total cpu time spent up to now is 122.4 secs Computing kpt #: 238 total cpu time spent up to now is 122.9 secs Computing kpt #: 239 total cpu time spent up to now is 123.2 secs Computing kpt #: 240 total cpu time spent up to now is 123.5 secs Computing kpt #: 241 total cpu time spent up to now is 123.8 secs Computing kpt #: 242 total cpu time spent up to now is 124.1 secs Computing kpt #: 243 total cpu time spent up to now is 124.4 secs Computing kpt #: 244 total cpu time spent up to now is 124.7 secs Computing kpt #: 245 total cpu time spent up to now is 125.0 secs Computing kpt #: 246 total cpu time spent up to now is 125.4 secs Computing kpt #: 247 total cpu time spent up to now is 125.7 secs Computing kpt #: 248 total cpu time spent up to now is 126.0 secs Computing kpt #: 249 total cpu time spent up to now is 126.5 secs Computing kpt #: 250 total cpu time spent up to now is 126.9 secs Computing kpt #: 251 total cpu time spent up to now is 127.2 secs Computing kpt #: 252 total cpu time spent up to now is 127.5 secs Computing kpt #: 253 total cpu time spent up to now is 127.9 secs Computing kpt #: 254 total cpu time spent up to now is 128.2 secs Computing kpt #: 255 total cpu time spent up to now is 128.6 secs Computing kpt #: 256 total cpu time spent up to now is 128.9 secs Computing kpt #: 257 total cpu time spent up to now is 129.2 secs Computing kpt #: 258 total cpu time spent up to now is 129.6 secs Computing kpt #: 259 total cpu time spent up to now is 129.9 secs Computing kpt #: 260 total cpu time spent up to now is 130.2 secs Computing kpt #: 261 total cpu time spent up to now is 130.6 secs Computing kpt #: 262 total cpu time spent up to now is 131.0 secs Computing kpt #: 263 total cpu time spent up to now is 131.4 secs Computing kpt #: 264 total cpu time spent up to now is 131.8 secs Computing kpt #: 265 total cpu time spent up to now is 132.1 secs Computing kpt #: 266 total cpu time spent up to now is 132.5 secs Computing kpt #: 267 total cpu time spent up to now is 132.8 secs Computing kpt #: 268 total cpu time spent up to now is 133.2 secs Computing kpt #: 269 total cpu time spent up to now is 133.6 secs Computing kpt #: 270 total cpu time spent up to now is 133.9 secs Computing kpt #: 271 total cpu time spent up to now is 134.2 secs Computing kpt #: 272 total cpu time spent up to now is 134.5 secs Computing kpt #: 273 total cpu time spent up to now is 134.8 secs Computing kpt #: 274 total cpu time spent up to now is 135.2 secs Computing kpt #: 275 total cpu time spent up to now is 135.5 secs Computing kpt #: 276 total cpu time spent up to now is 135.8 secs Computing kpt #: 277 total cpu time spent up to now is 136.1 secs Computing kpt #: 278 total cpu time spent up to now is 136.3 secs Computing kpt #: 279 total cpu time spent up to now is 136.6 secs Computing kpt #: 280 total cpu time spent up to now is 136.9 secs Computing kpt #: 281 total cpu time spent up to now is 137.2 secs Computing kpt #: 282 total cpu time spent up to now is 137.5 secs Computing kpt #: 283 total cpu time spent up to now is 137.8 secs Computing kpt #: 284 total cpu time spent up to now is 138.2 secs Computing kpt #: 285 total cpu time spent up to now is 138.5 secs Computing kpt #: 286 total cpu time spent up to now is 139.1 secs Computing kpt #: 287 total cpu time spent up to now is 139.4 secs Computing kpt #: 288 total cpu time spent up to now is 140.0 secs Computing kpt #: 289 total cpu time spent up to now is 140.5 secs Computing kpt #: 290 total cpu time spent up to now is 141.1 secs Computing kpt #: 291 total cpu time spent up to now is 141.6 secs Computing kpt #: 292 total cpu time spent up to now is 142.1 secs Computing kpt #: 293 total cpu time spent up to now is 142.7 secs Computing kpt #: 294 total cpu time spent up to now is 143.3 secs Computing kpt #: 295 total cpu time spent up to now is 143.9 secs Computing kpt #: 296 total cpu time spent up to now is 144.5 secs Computing kpt #: 297 total cpu time spent up to now is 145.1 secs Computing kpt #: 298 total cpu time spent up to now is 145.6 secs Computing kpt #: 299 total cpu time spent up to now is 146.2 secs Computing kpt #: 300 total cpu time spent up to now is 146.5 secs Computing kpt #: 301 total cpu time spent up to now is 146.8 secs Computing kpt #: 302 total cpu time spent up to now is 147.1 secs Computing kpt #: 303 total cpu time spent up to now is 147.5 secs Computing kpt #: 304 total cpu time spent up to now is 148.0 secs Computing kpt #: 305 total cpu time spent up to now is 148.4 secs Computing kpt #: 306 total cpu time spent up to now is 148.9 secs Computing kpt #: 307 total cpu time spent up to now is 149.3 secs Computing kpt #: 308 total cpu time spent up to now is 149.8 secs Computing kpt #: 309 total cpu time spent up to now is 150.3 secs Computing kpt #: 310 total cpu time spent up to now is 150.8 secs Computing kpt #: 311 total cpu time spent up to now is 151.3 secs Computing kpt #: 312 total cpu time spent up to now is 151.8 secs Computing kpt #: 313 total cpu time spent up to now is 152.2 secs Computing kpt #: 314 total cpu time spent up to now is 152.6 secs Computing kpt #: 315 total cpu time spent up to now is 153.0 secs Computing kpt #: 316 total cpu time spent up to now is 153.3 secs Computing kpt #: 317 total cpu time spent up to now is 153.6 secs Computing kpt #: 318 total cpu time spent up to now is 154.0 secs Computing kpt #: 319 total cpu time spent up to now is 154.3 secs Computing kpt #: 320 total cpu time spent up to now is 154.6 secs Computing kpt #: 321 total cpu time spent up to now is 155.0 secs Computing kpt #: 322 total cpu time spent up to now is 155.3 secs Computing kpt #: 323 total cpu time spent up to now is 155.7 secs Computing kpt #: 324 total cpu time spent up to now is 156.0 secs Computing kpt #: 325 total cpu time spent up to now is 156.3 secs Computing kpt #: 326 total cpu time spent up to now is 156.7 secs Computing kpt #: 327 total cpu time spent up to now is 157.0 secs Computing kpt #: 328 total cpu time spent up to now is 157.3 secs Computing kpt #: 329 total cpu time spent up to now is 157.6 secs Computing kpt #: 330 total cpu time spent up to now is 158.0 secs Computing kpt #: 331 total cpu time spent up to now is 158.3 secs Computing kpt #: 332 total cpu time spent up to now is 158.6 secs Computing kpt #: 333 total cpu time spent up to now is 158.9 secs Computing kpt #: 334 total cpu time spent up to now is 159.2 secs Computing kpt #: 335 total cpu time spent up to now is 159.5 secs Computing kpt #: 336 total cpu time spent up to now is 159.9 secs Computing kpt #: 337 total cpu time spent up to now is 160.2 secs Computing kpt #: 338 total cpu time spent up to now is 160.5 secs Computing kpt #: 339 total cpu time spent up to now is 160.9 secs Computing kpt #: 340 total cpu time spent up to now is 161.2 secs Computing kpt #: 341 total cpu time spent up to now is 161.6 secs Computing kpt #: 342 total cpu time spent up to now is 161.9 secs Computing kpt #: 343 total cpu time spent up to now is 162.3 secs Computing kpt #: 344 total cpu time spent up to now is 162.7 secs Computing kpt #: 345 total cpu time spent up to now is 163.1 secs Computing kpt #: 346 total cpu time spent up to now is 163.4 secs Computing kpt #: 347 total cpu time spent up to now is 163.8 secs Computing kpt #: 348 total cpu time spent up to now is 164.1 secs Computing kpt #: 349 total cpu time spent up to now is 164.5 secs Computing kpt #: 350 total cpu time spent up to now is 164.8 secs Computing kpt #: 351 total cpu time spent up to now is 165.1 secs Computing kpt #: 352 total cpu time spent up to now is 165.4 secs Computing kpt #: 353 total cpu time spent up to now is 165.8 secs Computing kpt #: 354 total cpu time spent up to now is 166.1 secs Computing kpt #: 355 total cpu time spent up to now is 166.4 secs Computing kpt #: 356 total cpu time spent up to now is 166.7 secs Computing kpt #: 357 total cpu time spent up to now is 167.0 secs Computing kpt #: 358 total cpu time spent up to now is 167.3 secs Computing kpt #: 359 total cpu time spent up to now is 167.7 secs Computing kpt #: 360 total cpu time spent up to now is 168.1 secs Computing kpt #: 361 total cpu time spent up to now is 168.5 secs Computing kpt #: 362 total cpu time spent up to now is 168.9 secs Computing kpt #: 363 total cpu time spent up to now is 169.2 secs Computing kpt #: 364 total cpu time spent up to now is 169.5 secs Computing kpt #: 365 total cpu time spent up to now is 169.9 secs Computing kpt #: 366 total cpu time spent up to now is 170.2 secs Computing kpt #: 367 total cpu time spent up to now is 170.5 secs Computing kpt #: 368 total cpu time spent up to now is 170.8 secs Computing kpt #: 369 total cpu time spent up to now is 171.2 secs Computing kpt #: 370 total cpu time spent up to now is 171.5 secs Computing kpt #: 371 total cpu time spent up to now is 171.8 secs Computing kpt #: 372 total cpu time spent up to now is 172.1 secs Computing kpt #: 373 total cpu time spent up to now is 172.4 secs Computing kpt #: 374 total cpu time spent up to now is 172.8 secs Computing kpt #: 375 total cpu time spent up to now is 173.1 secs Computing kpt #: 376 total cpu time spent up to now is 173.4 secs Computing kpt #: 377 total cpu time spent up to now is 173.8 secs Computing kpt #: 378 total cpu time spent up to now is 174.1 secs Computing kpt #: 379 total cpu time spent up to now is 174.5 secs Computing kpt #: 380 total cpu time spent up to now is 174.8 secs Computing kpt #: 381 total cpu time spent up to now is 175.1 secs Computing kpt #: 382 total cpu time spent up to now is 175.4 secs Computing kpt #: 383 total cpu time spent up to now is 175.7 secs Computing kpt #: 384 total cpu time spent up to now is 176.0 secs Computing kpt #: 385 total cpu time spent up to now is 176.2 secs Computing kpt #: 386 total cpu time spent up to now is 176.5 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 177.1 secs Computing kpt #: 389 total cpu time spent up to now is 177.4 secs Computing kpt #: 390 total cpu time spent up to now is 177.7 secs Computing kpt #: 391 total cpu time spent up to now is 177.9 secs Computing kpt #: 392 total cpu time spent up to now is 178.2 secs Computing kpt #: 393 total cpu time spent up to now is 178.5 secs Computing kpt #: 394 total cpu time spent up to now is 178.8 secs Computing kpt #: 395 total cpu time spent up to now is 179.2 secs Computing kpt #: 396 total cpu time spent up to now is 179.5 secs Computing kpt #: 397 total cpu time spent up to now is 179.8 secs Computing kpt #: 398 total cpu time spent up to now is 180.2 secs Computing kpt #: 399 total cpu time spent up to now is 180.5 secs Computing kpt #: 400 total cpu time spent up to now is 180.8 secs Computing kpt #: 401 total cpu time spent up to now is 181.1 secs Computing kpt #: 402 total cpu time spent up to now is 181.4 secs Computing kpt #: 403 total cpu time spent up to now is 181.7 secs Computing kpt #: 404 total cpu time spent up to now is 182.0 secs Computing kpt #: 405 total cpu time spent up to now is 182.4 secs Computing kpt #: 406 total cpu time spent up to now is 182.7 secs Computing kpt #: 407 total cpu time spent up to now is 183.0 secs Computing kpt #: 408 total cpu time spent up to now is 183.3 secs Computing kpt #: 409 total cpu time spent up to now is 183.6 secs Computing kpt #: 410 total cpu time spent up to now is 183.9 secs Computing kpt #: 411 total cpu time spent up to now is 184.2 secs Computing kpt #: 412 total cpu time spent up to now is 184.5 secs Computing kpt #: 413 total cpu time spent up to now is 184.9 secs Computing kpt #: 414 total cpu time spent up to now is 185.2 secs Computing kpt #: 415 total cpu time spent up to now is 185.5 secs Computing kpt #: 416 total cpu time spent up to now is 185.8 secs Computing kpt #: 417 total cpu time spent up to now is 186.2 secs Computing kpt #: 418 total cpu time spent up to now is 186.5 secs Computing kpt #: 419 total cpu time spent up to now is 186.8 secs ethr = 6.25E-11, avg # of iterations = 26.1 total cpu time spent up to now is 187.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -5.6260 -5.6260 2.8910 2.8910 2.8910 2.8910 3.5379 3.5379 5.8076 5.8076 5.8076 5.8076 9.6094 9.6094 11.4336 11.4336 11.4336 11.4336 11.7777 11.7777 20.0987 20.0987 22.1994 22.1994 k = 0.0079-0.0046 0.0065 ( 1013 PWs) bands (ev): -5.6254 -5.6254 2.8882 2.8882 2.8942 2.8942 3.5381 3.5381 5.8004 5.8004 5.8144 5.8144 9.6110 9.6110 11.4267 11.4267 11.4390 11.4390 11.7770 11.7770 20.0972 20.0972 22.1927 22.1927 k = 0.0159-0.0092 0.0130 ( 1005 PWs) bands (ev): -5.6235 -5.6235 2.8856 2.8856 2.8980 2.8980 3.5384 3.5384 5.7928 5.7928 5.8209 5.8209 9.6157 9.6157 11.4176 11.4176 11.4425 11.4425 11.7742 11.7742 20.0926 20.0926 22.1726 22.1726 k = 0.0238-0.0137 0.0194 ( 1006 PWs) bands (ev): -5.6205 -5.6205 2.8829 2.8829 2.9024 2.9024 3.5390 3.5390 5.7846 5.7846 5.8271 5.8271 9.6233 9.6233 11.4060 11.4060 11.4445 11.4445 11.7695 11.7695 20.0849 20.0849 22.1401 22.1401 k = 0.0317-0.0183 0.0259 ( 1006 PWs) bands (ev): -5.6162 -5.6162 2.8802 2.8802 2.9077 2.9077 3.5400 3.5400 5.7759 5.7759 5.8331 5.8331 9.6339 9.6339 11.3918 11.3918 11.4451 11.4451 11.7630 11.7630 20.0741 20.0741 22.0963 22.0963 k = 0.0397-0.0229 0.0324 ( 1010 PWs) bands (ev): -5.6107 -5.6107 2.8772 2.8772 2.9138 2.9138 3.5413 3.5413 5.7666 5.7666 5.8389 5.8389 9.6472 9.6472 11.3748 11.3748 11.4443 11.4443 11.7550 11.7550 20.0601 20.0601 22.0429 22.0429 k = 0.0476-0.0275 0.0389 ( 1010 PWs) bands (ev): -5.6040 -5.6040 2.8738 2.8738 2.9209 2.9209 3.5431 3.5431 5.7567 5.7567 5.8446 5.8446 9.6629 9.6629 11.3551 11.3551 11.4424 11.4424 11.7456 11.7456 20.0428 20.0428 21.9816 21.9816 k = 0.0556-0.0321 0.0454 ( 1010 PWs) bands (ev): -5.5962 -5.5962 2.8700 2.8700 2.9290 2.9290 3.5454 3.5454 5.7461 5.7461 5.8503 5.8503 9.6809 9.6809 11.3324 11.3324 11.4392 11.4392 11.7353 11.7353 20.0221 20.0221 21.9142 21.9142 k = 0.0635-0.0367 0.0518 ( 1010 PWs) bands (ev): -5.5872 -5.5872 2.8658 2.8658 2.9382 2.9382 3.5484 3.5484 5.7349 5.7349 5.8560 5.8560 9.7007 9.7007 11.3069 11.3069 11.4345 11.4345 11.7245 11.7245 19.9979 19.9979 21.8425 21.8425 k = 0.0714-0.0412 0.0583 ( 1010 PWs) bands (ev): -5.5770 -5.5770 2.8609 2.8609 2.9485 2.9485 3.5523 3.5523 5.7231 5.7231 5.8617 5.8617 9.7219 9.7219 11.2784 11.2784 11.4279 11.4279 11.7138 11.7138 19.9701 19.9701 21.7683 21.7683 k = 0.0794-0.0458 0.0648 ( 1010 PWs) bands (ev): -5.5658 -5.5658 2.8555 2.8555 2.9598 2.9598 3.5570 3.5570 5.7106 5.7106 5.8676 5.8676 9.7442 9.7442 11.2470 11.2470 11.4191 11.4191 11.7040 11.7040 19.9383 19.9383 21.6933 21.6933 k = 0.0873-0.0504 0.0713 ( 1010 PWs) bands (ev): -5.5534 -5.5534 2.8494 2.8494 2.9723 2.9723 3.5627 3.5627 5.6974 5.6974 5.8736 5.8736 9.7669 9.7669 11.2127 11.2127 11.4075 11.4075 11.6959 11.6959 19.9026 19.9026 21.6190 21.6190 k = 0.0952-0.0550 0.0778 ( 1010 PWs) bands (ev): -5.5400 -5.5400 2.8426 2.8426 2.9860 2.9860 3.5695 3.5695 5.6837 5.6837 5.8799 5.8799 9.7895 9.7895 11.1756 11.1756 11.3925 11.3925 11.6905 11.6905 19.8626 19.8626 21.5466 21.5466 k = 0.1032-0.0596 0.0842 ( 1006 PWs) bands (ev): -5.5256 -5.5256 2.8353 2.8353 3.0007 3.0007 3.5775 3.5775 5.6694 5.6694 5.8863 5.8863 9.8114 9.8114 11.1358 11.1358 11.3737 11.3737 11.6889 11.6889 19.8184 19.8184 21.4774 21.4774 k = 0.1111-0.0642 0.0907 ( 1006 PWs) bands (ev): -5.5102 -5.5102 2.8273 2.8273 3.0166 3.0166 3.5868 3.5868 5.6545 5.6545 5.8930 5.8930 9.8320 9.8320 11.0933 11.0933 11.3505 11.3505 11.6917 11.6917 19.7697 19.7697 21.4125 21.4125 k = 0.1190-0.0687 0.0972 ( 1006 PWs) bands (ev): -5.4939 -5.4939 2.8187 2.8187 3.0336 3.0336 3.5974 3.5974 5.6392 5.6392 5.9001 5.9001 9.8505 9.8505 11.0482 11.0482 11.3229 11.3229 11.6996 11.6996 19.7166 19.7166 21.3525 21.3525 k = 0.1270-0.0733 0.1037 ( 1010 PWs) bands (ev): -5.4767 -5.4767 2.8096 2.8096 3.0516 3.0516 3.6094 3.6094 5.6234 5.6234 5.9074 5.9074 9.8663 9.8663 11.0007 11.0007 11.2910 11.2910 11.7129 11.7129 19.6591 19.6591 21.2981 21.2981 k = 0.1349-0.0779 0.1102 ( 1010 PWs) bands (ev): -5.4586 -5.4586 2.8000 2.8000 3.0708 3.0708 3.6229 3.6229 5.6073 5.6073 5.9150 5.9150 9.8786 9.8786 10.9508 10.9508 11.2550 11.2550 11.7320 11.7320 19.5976 19.5976 21.2498 21.2498 k = 0.1429-0.0825 0.1166 ( 1010 PWs) bands (ev): -5.4397 -5.4397 2.7900 2.7900 3.0911 3.0911 3.6377 3.6377 5.5908 5.5908 5.9229 5.9229 9.8869 9.8869 10.8986 10.8986 11.2151 11.2151 11.7571 11.7571 19.5322 19.5322 21.2078 21.2078 k = 0.1508-0.0871 0.1231 ( 1010 PWs) bands (ev): -5.4200 -5.4200 2.7798 2.7798 3.1125 3.1125 3.6540 3.6540 5.5741 5.5741 5.9312 5.9312 9.8905 9.8905 10.8444 10.8444 11.1716 11.1716 11.7883 11.7883 19.4634 19.4634 21.1721 21.1721 k = 0.1587-0.0916 0.1296 ( 1018 PWs) bands (ev): -5.3996 -5.3996 2.7693 2.7693 3.1349 3.1349 3.6718 3.6718 5.5573 5.5573 5.9398 5.9398 9.8889 9.8889 10.7882 10.7882 11.1247 11.1247 11.8254 11.8254 19.3916 19.3916 21.1427 21.1427 k = 0.1667-0.0962 0.1361 ( 1018 PWs) bands (ev): -5.3786 -5.3786 2.7587 2.7587 3.1584 3.1584 3.6910 3.6910 5.5404 5.5404 5.9488 5.9488 9.8818 9.8818 10.7303 10.7303 11.0748 11.0748 11.8688 11.8688 19.3174 19.3174 21.1193 21.1193 k = 0.1746-0.1008 0.1426 ( 1018 PWs) bands (ev): -5.3570 -5.3570 2.7481 2.7481 3.1830 3.1830 3.7116 3.7116 5.5236 5.5236 5.9581 5.9581 9.8688 9.8688 10.6707 10.6707 11.0220 11.0220 11.9182 11.9182 19.2413 19.2413 21.1018 21.1018 k = 0.1825-0.1054 0.1490 ( 1018 PWs) bands (ev): -5.3348 -5.3348 2.7376 2.7376 3.2086 3.2086 3.7335 3.7335 5.5069 5.5069 5.9677 5.9677 9.8497 9.8497 10.6096 10.6096 10.9665 10.9665 11.9736 11.9736 19.1638 19.1638 21.0898 21.0898 k = 0.1905-0.1100 0.1555 ( 1010 PWs) bands (ev): -5.3121 -5.3121 2.7272 2.7272 3.2352 3.2352 3.7568 3.7568 5.4904 5.4904 5.9777 5.9777 9.8246 9.8246 10.5472 10.5472 10.9085 10.9085 12.0346 12.0346 19.0854 19.0854 21.0830 21.0830 k = 0.1984-0.1146 0.1620 ( 1010 PWs) bands (ev): -5.2890 -5.2890 2.7172 2.7172 3.2628 3.2628 3.7814 3.7814 5.4743 5.4743 5.9880 5.9880 9.7933 9.7933 10.4835 10.4835 10.8480 10.8480 12.1011 12.1011 19.0066 19.0066 21.0811 21.0811 k = 0.2063-0.1191 0.1685 ( 1010 PWs) bands (ev): -5.2655 -5.2655 2.7075 2.7075 3.2914 3.2914 3.8072 3.8072 5.4586 5.4586 5.9987 5.9987 9.7561 9.7561 10.4186 10.4186 10.7853 10.7853 12.1728 12.1728 18.9278 18.9278 21.0837 21.0837 k = 0.2143-0.1237 0.1750 ( 1018 PWs) bands (ev): -5.2417 -5.2417 2.6983 2.6983 3.3209 3.3209 3.8341 3.8341 5.4434 5.4434 6.0096 6.0096 9.7131 9.7131 10.3527 10.3527 10.7203 10.7203 12.2492 12.2492 18.8493 18.8493 21.0905 21.0905 k = 0.2222-0.1283 0.1814 ( 1010 PWs) bands (ev): -5.2177 -5.2177 2.6897 2.6897 3.3514 3.3514 3.8622 3.8622 5.4289 5.4289 6.0208 6.0208 9.6646 9.6646 10.2859 10.2859 10.6534 10.6534 12.3303 12.3303 18.7716 18.7716 21.1012 21.1012 k = 0.2302-0.1329 0.1879 ( 1022 PWs) bands (ev): -5.1935 -5.1935 2.6815 2.6815 3.3828 3.3828 3.8913 3.8913 5.4152 5.4152 6.0323 6.0323 9.6109 9.6109 10.2181 10.2181 10.5847 10.5847 12.4152 12.4152 18.6948 18.6948 21.1155 21.1155 k = 0.2381-0.1375 0.1944 ( 1022 PWs) bands (ev): -5.1691 -5.1691 2.6740 2.6740 3.4151 3.4151 3.9214 3.9214 5.4024 5.4024 6.0441 6.0441 9.5524 9.5524 10.1496 10.1496 10.5142 10.5142 12.5040 12.5040 18.6191 18.6191 21.1330 21.1330 k = 0.2460-0.1420 0.2009 ( 1022 PWs) bands (ev): -5.1448 -5.1448 2.6673 2.6673 3.4482 3.4482 3.9524 3.9524 5.3907 5.3907 6.0562 6.0562 9.4895 9.4895 10.0803 10.0803 10.4421 10.4421 12.5963 12.5963 18.5447 18.5447 21.1536 21.1536 k = 0.2540-0.1466 0.2074 ( 1022 PWs) bands (ev): -5.1204 -5.1204 2.6612 2.6612 3.4821 3.4821 3.9842 3.9842 5.3800 5.3800 6.0685 6.0685 9.4225 9.4225 10.0102 10.0102 10.3686 10.3686 12.6918 12.6918 18.4718 18.4718 21.1768 21.1768 k = 0.2619-0.1512 0.2138 ( 1022 PWs) bands (ev): -5.0961 -5.0961 2.6560 2.6560 3.5169 3.5169 4.0167 4.0167 5.3706 5.3706 6.0810 6.0810 9.3518 9.3518 9.9395 9.9395 10.2938 10.2938 12.7900 12.7900 18.4004 18.4004 21.2023 21.2023 k = 0.2698-0.1558 0.2203 ( 1022 PWs) bands (ev): -5.0719 -5.0719 2.6515 2.6515 3.5524 3.5524 4.0498 4.0498 5.3626 5.3626 6.0938 6.0938 9.2779 9.2779 9.8682 9.8682 10.2178 10.2178 12.8907 12.8907 18.3306 18.3306 21.2298 21.2298 k = 0.2778-0.1604 0.2268 ( 1022 PWs) bands (ev): -5.0480 -5.0480 2.6478 2.6478 3.5887 3.5887 4.0834 4.0834 5.3560 5.3560 6.1069 6.1069 9.2010 9.2010 9.7963 9.7963 10.1409 10.1409 12.9937 12.9937 18.2623 18.2623 21.2589 21.2589 k = 0.2857-0.1650 0.2333 ( 1022 PWs) bands (ev): -5.0243 -5.0243 2.6449 2.6449 3.6257 3.6257 4.1175 4.1175 5.3510 5.3510 6.1201 6.1201 9.1215 9.1215 9.7239 9.7239 10.0631 10.0631 13.0986 13.0986 18.1955 18.1955 21.2888 21.2888 k = 0.2937-0.1695 0.2398 ( 1022 PWs) bands (ev): -5.0010 -5.0010 2.6428 2.6428 3.6633 3.6633 4.1519 4.1519 5.3477 5.3477 6.1336 6.1336 9.0398 9.0398 9.6513 9.6513 9.9846 9.9846 13.2052 13.2052 18.1302 18.1302 21.3184 21.3184 k = 0.3016-0.1741 0.2462 ( 1030 PWs) bands (ev): -4.9780 -4.9780 2.6413 2.6413 3.7015 3.7015 4.1864 4.1864 5.3461 5.3461 6.1472 6.1472 8.9561 8.9561 9.5784 9.5784 9.9057 9.9057 13.3131 13.3131 18.0662 18.0662 21.3453 21.3453 k = 0.3095-0.1787 0.2527 ( 1030 PWs) bands (ev): -4.9555 -4.9555 2.6406 2.6406 3.7404 3.7404 4.2210 4.2210 5.3464 5.3464 6.1612 6.1612 8.8708 8.8708 9.5056 9.5056 9.8265 9.8265 13.4224 13.4224 18.0035 18.0035 21.3628 21.3628 k = 0.3175-0.1833 0.2592 ( 1030 PWs) bands (ev): -4.9335 -4.9335 2.6406 2.6406 3.7797 3.7797 4.2555 4.2555 5.3485 5.3485 6.1753 6.1753 8.7841 8.7841 9.4329 9.4329 9.7472 9.7472 13.5325 13.5325 17.9419 17.9419 21.3541 21.3541 k = 0.3254-0.1879 0.2657 ( 1030 PWs) bands (ev): -4.9120 -4.9120 2.6412 2.6412 3.8196 3.8196 4.2898 4.2898 5.3526 5.3526 6.1897 6.1897 8.6963 8.6963 9.3606 9.3606 9.6680 9.6680 13.6434 13.6434 17.8814 17.8814 21.3067 21.3067 k = 0.3333-0.1925 0.2722 ( 1030 PWs) bands (ev): -4.8911 -4.8911 2.6424 2.6424 3.8599 3.8599 4.3236 4.3236 5.3586 5.3586 6.2043 6.2043 8.6078 8.6078 9.2889 9.2889 9.5892 9.5892 13.7548 13.7548 17.8216 17.8216 21.2381 21.2381 k = 0.3413-0.1970 0.2786 ( 1030 PWs) bands (ev): -4.8709 -4.8709 2.6440 2.6440 3.9006 3.9006 4.3569 4.3569 5.3666 5.3666 6.2192 6.2192 8.5187 8.5187 9.2181 9.2181 9.5109 9.5109 13.8665 13.8665 17.7626 17.7626 21.1639 21.1639 k = 0.3492-0.2016 0.2851 ( 1030 PWs) bands (ev): -4.8514 -4.8514 2.6461 2.6461 3.9417 3.9417 4.3894 4.3894 5.3766 5.3766 6.2344 6.2344 8.4293 8.4293 9.1484 9.1484 9.4335 9.4335 13.9782 13.9782 17.7040 17.7040 21.0897 21.0897 k = 0.3571-0.2062 0.2916 ( 1030 PWs) bands (ev): -4.8327 -4.8327 2.6486 2.6486 3.9829 3.9829 4.4210 4.4210 5.3884 5.3884 6.2500 6.2500 8.3398 8.3398 9.0801 9.0801 9.3570 9.3570 14.0897 14.0897 17.6459 17.6459 21.0175 21.0175 k = 0.3651-0.2108 0.2981 ( 1030 PWs) bands (ev): -4.8147 -4.8147 2.6514 2.6514 4.0244 4.0244 4.4515 4.4515 5.4020 5.4020 6.2659 6.2659 8.2506 8.2506 9.0135 9.0135 9.2818 9.2818 14.2008 14.2008 17.5879 17.5879 20.9483 20.9483 k = 0.3730-0.2154 0.3046 ( 1030 PWs) bands (ev): -4.7975 -4.7975 2.6544 2.6544 4.0659 4.0659 4.4807 4.4807 5.4173 5.4173 6.2823 6.2823 8.1619 8.1619 8.9489 8.9489 9.2082 9.2082 14.3112 14.3112 17.5300 17.5300 20.8823 20.8823 k = 0.3810-0.2199 0.3110 ( 1030 PWs) bands (ev): -4.7813 -4.7813 2.6576 2.6576 4.1075 4.1075 4.5084 4.5084 5.4341 5.4341 6.2991 6.2991 8.0740 8.0740 8.8866 8.8866 9.1362 9.1362 14.4207 14.4207 17.4721 17.4721 20.8198 20.8198 k = 0.3889-0.2245 0.3175 ( 1030 PWs) bands (ev): -4.7659 -4.7659 2.6609 2.6609 4.1489 4.1489 4.5344 4.5344 5.4523 5.4523 6.3165 6.3165 7.9871 7.9871 8.8269 8.8269 9.0663 9.0663 14.5289 14.5289 17.4141 17.4141 20.7609 20.7609 k = 0.3968-0.2291 0.3240 ( 1030 PWs) bands (ev): -4.7515 -4.7515 2.6642 2.6642 4.1900 4.1900 4.5584 4.5584 5.4715 5.4715 6.3344 6.3344 7.9017 7.9017 8.7702 8.7702 8.9986 8.9986 14.6355 14.6355 17.3559 17.3559 20.7058 20.7058 k = 0.4048-0.2337 0.3305 ( 1034 PWs) bands (ev): -4.7380 -4.7380 2.6676 2.6676 4.2307 4.2307 4.5803 4.5803 5.4915 5.4915 6.3530 6.3530 7.8179 7.8179 8.7168 8.7168 8.9335 8.9335 14.7401 14.7401 17.2975 17.2975 20.6546 20.6546 k = 0.4127-0.2383 0.3370 ( 1034 PWs) bands (ev): -4.7255 -4.7255 2.6708 2.6708 4.2709 4.2709 4.5998 4.5998 5.5121 5.5121 6.3723 6.3723 7.7363 7.7363 8.6671 8.6671 8.8712 8.8712 14.8424 14.8424 17.2391 17.2391 20.6072 20.6072 k = 0.4206-0.2429 0.3434 ( 1034 PWs) bands (ev): -4.7140 -4.7140 2.6739 2.6739 4.3103 4.3103 4.6168 4.6168 5.5327 5.5327 6.3923 6.3923 7.6572 7.6572 8.6213 8.6213 8.8120 8.8120 14.9419 14.9419 17.1809 17.1809 20.5638 20.5638 k = 0.4286-0.2474 0.3499 ( 1030 PWs) bands (ev): -4.7036 -4.7036 2.6769 2.6769 4.3487 4.3487 4.6310 4.6310 5.5532 5.5532 6.4131 6.4131 7.5810 7.5810 8.5799 8.5799 8.7562 8.7562 15.0380 15.0380 17.1231 17.1231 20.5246 20.5246 k = 0.4365-0.2520 0.3564 ( 1030 PWs) bands (ev): -4.6942 -4.6942 2.6797 2.6797 4.3859 4.3859 4.6423 4.6423 5.5730 5.5730 6.4345 6.4345 7.5083 7.5083 8.5429 8.5429 8.7041 8.7041 15.1299 15.1299 17.0662 17.0662 20.4892 20.4892 k = 0.4444-0.2566 0.3629 ( 1034 PWs) bands (ev): -4.6859 -4.6859 2.6821 2.6821 4.4217 4.4217 4.6506 4.6506 5.5918 5.5918 6.4565 6.4565 7.4397 7.4397 8.5109 8.5109 8.6560 8.6560 15.2167 15.2167 17.0106 17.0106 20.4580 20.4580 k = 0.4524-0.2612 0.3694 ( 1026 PWs) bands (ev): -4.6786 -4.6786 2.6843 2.6843 4.4559 4.4559 4.6556 4.6556 5.6091 5.6091 6.4786 6.4786 7.3760 7.3760 8.4839 8.4839 8.6123 8.6123 15.2975 15.2975 16.9575 16.9575 20.4311 20.4311 k = 0.4603-0.2658 0.3758 ( 1026 PWs) bands (ev): -4.6725 -4.6725 2.6862 2.6862 4.4881 4.4881 4.6572 4.6572 5.6245 5.6245 6.5005 6.5005 7.3182 7.3182 8.4622 8.4622 8.5732 8.5732 15.3709 15.3709 16.9079 16.9079 20.4081 20.4081 k = 0.4683-0.2703 0.3823 ( 1034 PWs) bands (ev): -4.6674 -4.6674 2.6878 2.6878 4.5180 4.5180 4.6555 4.6555 5.6377 5.6377 6.5212 6.5212 7.2673 7.2673 8.4458 8.4458 8.5392 8.5392 15.4351 15.4351 16.8631 16.8631 20.3892 20.3892 k = 0.4762-0.2749 0.3888 ( 1034 PWs) bands (ev): -4.6635 -4.6635 2.6890 2.6890 4.5455 4.5455 4.6503 4.6503 5.6484 5.6484 6.5397 6.5397 7.2249 7.2249 8.4346 8.4346 8.5107 8.5107 15.4883 15.4883 16.8252 16.8252 20.3745 20.3745 k = 0.4841-0.2795 0.3953 ( 1034 PWs) bands (ev): -4.6607 -4.6607 2.6899 2.6899 4.5700 4.5700 4.6418 4.6418 5.6562 5.6562 6.5546 6.5546 7.1928 7.1928 8.4283 8.4283 8.4885 8.4885 15.5285 15.5285 16.7961 16.7961 20.3640 20.3640 k = 0.4921-0.2841 0.4018 ( 1034 PWs) bands (ev): -4.6590 -4.6590 2.6905 2.6905 4.5909 4.5909 4.6307 4.6307 5.6610 5.6610 6.5644 6.5644 7.1726 7.1726 8.4259 8.4259 8.4737 8.4737 15.5536 15.5536 16.7776 16.7776 20.3577 20.3577 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -4.6584 -4.6584 2.6907 2.6907 4.6027 4.6027 4.6221 4.6221 5.6626 5.6626 6.5678 6.5678 7.1656 7.1656 8.4255 8.4255 8.4683 8.4683 15.5622 15.5622 16.7713 16.7713 20.3556 20.3556 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -4.6584 -4.6584 2.6907 2.6907 4.6027 4.6027 4.6221 4.6221 5.6626 5.6626 6.5678 6.5678 7.1656 7.1656 8.4255 8.4255 8.4683 8.4683 15.5622 15.5622 16.7713 16.7713 20.3556 20.3556 k = 0.5000-0.2797 0.4146 ( 1034 PWs) bands (ev): -4.6605 -4.6563 2.6871 2.6964 4.5702 4.6163 4.6249 4.6381 5.6266 5.6989 6.5593 6.5749 7.1312 7.1962 8.4067 8.4171 8.4554 8.5104 15.5598 15.5702 16.7707 16.7710 20.3448 20.3610 k = 0.5000-0.2706 0.4210 ( 1034 PWs) bands (ev): -4.6626 -4.6543 2.6855 2.7043 4.5376 4.6123 4.6275 4.6713 5.5910 5.7358 6.5490 6.5808 7.0942 7.2215 8.3716 8.4017 8.4616 8.5603 15.5631 15.5839 16.7693 16.7699 20.3288 20.3608 k = 0.5000-0.2616 0.4274 ( 1034 PWs) bands (ev): -4.6647 -4.6523 2.6861 2.7143 4.5053 4.6074 4.6296 4.7051 5.5558 5.7731 6.5365 6.5857 7.0560 7.2403 8.3391 8.3832 8.4692 8.6136 15.5722 15.6031 16.7670 16.7680 20.3082 20.3551 k = 0.5000-0.2526 0.4338 ( 1030 PWs) bands (ev): -4.6669 -4.6502 2.6887 2.7265 4.4735 4.6018 4.6311 4.7391 5.5208 5.8110 6.5216 6.5898 7.0180 7.2516 8.3118 8.3620 8.4763 8.6690 15.5871 15.6276 16.7639 16.7652 20.2836 20.3444 k = 0.5000-0.2436 0.4401 ( 1030 PWs) bands (ev): -4.6690 -4.6483 2.6932 2.7408 4.4423 4.5958 4.6318 4.7730 5.4859 5.8494 6.5037 6.5930 6.9813 7.2548 8.2900 8.3382 8.4830 8.7257 15.6077 15.6574 16.7601 16.7617 20.2557 20.3290 k = 0.5000-0.2345 0.4465 ( 1028 PWs) bands (ev): -4.6711 -4.6463 2.6998 2.7573 4.4115 4.5894 4.6319 4.8067 5.4513 5.8882 6.4826 6.5957 6.9469 7.2497 8.2733 8.3121 8.4903 8.7831 15.6341 15.6924 16.7555 16.7574 20.2253 20.3098 k = 0.5000-0.2255 0.4529 ( 1026 PWs) bands (ev): -4.6731 -4.6445 2.7083 2.7760 4.3813 4.5826 4.6313 4.8398 5.4168 5.9275 6.4581 6.5976 6.9159 7.2369 8.2602 8.2838 8.4989 8.8409 15.6660 15.7322 16.7502 16.7525 20.1931 20.2872 k = 0.5000-0.2165 0.4593 ( 1030 PWs) bands (ev): -4.6752 -4.6426 2.7186 2.7968 4.3516 4.5755 4.6300 4.8719 5.3825 5.9671 6.4303 6.5990 6.8885 7.2171 8.2490 8.2534 8.5098 8.8984 15.7034 15.7767 16.7443 16.7469 20.1595 20.2620 k = 0.5000-0.2075 0.4657 ( 1030 PWs) bands (ev): -4.6772 -4.6409 2.7307 2.8197 4.3225 4.5681 4.6279 4.9025 5.3489 6.0070 6.3996 6.5998 6.8652 7.1916 8.2210 8.2380 8.5240 8.9554 15.7463 15.8257 16.7377 16.7407 20.1253 20.2349 k = 0.5000-0.1985 0.4720 ( 1030 PWs) bands (ev): -4.6792 -4.6391 2.7446 2.8447 4.2940 4.5605 4.6252 4.9307 5.3163 6.0471 6.3666 6.6000 6.8458 7.1618 8.1869 8.2254 8.5419 9.0116 15.7945 15.8789 16.7307 16.7340 20.0909 20.2062 k = 0.5000-0.1894 0.4784 ( 1038 PWs) bands (ev): -4.6812 -4.6375 2.7601 2.8718 4.2660 4.5527 4.6218 4.9550 5.2860 6.0872 6.3321 6.5994 6.8300 7.1291 8.1512 8.2102 8.5637 9.0667 15.8478 15.9362 16.7232 16.7268 20.0567 20.1766 k = 0.5000-0.1804 0.4848 ( 1030 PWs) bands (ev): -4.6831 -4.6358 2.7772 2.9010 4.2385 4.5448 4.6177 4.9731 5.2601 6.1270 6.2971 6.5981 6.8174 7.0951 8.1141 8.1918 8.5889 9.1205 15.9061 15.9972 16.7154 16.7194 20.0231 20.1465 k = 0.5000-0.1714 0.4912 ( 1030 PWs) bands (ev): -4.6850 -4.6343 2.7958 2.9322 4.2116 4.5368 4.6129 4.9815 5.2415 6.1662 6.2623 6.5960 6.8075 7.0610 8.0758 8.1699 8.6168 9.1727 15.9691 16.0616 16.7073 16.7117 19.9903 20.1161 k = 0.5000-0.1624 0.4976 ( 1034 PWs) bands (ev): -4.6868 -4.6328 2.8158 2.9653 4.1852 4.5288 4.6075 4.9770 5.2333 6.2044 6.2285 6.5930 6.8000 7.0281 8.0365 8.1446 8.6469 9.2232 16.0365 16.1290 16.6990 16.7037 19.9586 20.0854 k = 0.5000-0.1534 0.5039 ( 1034 PWs) bands (ev): -4.6885 -4.6314 2.8370 3.0004 4.1593 4.5209 4.6016 4.9585 5.2364 6.1965 6.2411 6.5892 6.7945 6.9979 7.9965 8.1162 8.6782 9.2718 16.1083 16.1992 16.6906 16.6956 19.9282 20.0547 k = 0.5000-0.1443 0.5103 ( 1042 PWs) bands (ev): -4.6902 -4.6301 2.8593 3.0374 4.1340 4.5130 4.5951 4.9281 5.2483 6.1667 6.2753 6.5848 6.7906 6.9715 7.9559 8.0849 8.7101 9.3183 16.1840 16.2718 16.6820 16.6874 19.8990 20.0237 k = 0.5000-0.1353 0.5167 ( 1040 PWs) bands (ev): -4.6918 -4.6288 2.8827 3.0762 4.1091 4.5052 4.5881 4.8892 5.2658 6.1397 6.3060 6.5804 6.7883 6.9500 7.9151 8.0510 8.7422 9.3626 16.2633 16.3463 16.6737 16.6793 19.8715 19.9924 k = 0.5000-0.1263 0.5231 ( 1036 PWs) bands (ev): -4.6934 -4.6276 2.9068 3.1166 4.0847 4.4976 4.5808 4.8444 5.2859 6.1156 6.3316 6.5768 6.7872 6.9343 7.8742 8.0148 8.7737 9.4046 16.3460 16.4224 16.6655 16.6714 19.8456 19.9602 k = 0.5000-0.1173 0.5294 ( 1036 PWs) bands (ev): -4.6948 -4.6265 2.9316 3.1588 4.0608 4.4900 4.5732 4.7954 5.3071 6.0946 6.3506 6.5753 6.7872 6.9253 7.8336 7.9765 8.8044 9.4441 16.4313 16.4993 16.6576 16.6636 19.8214 19.9261 k = 0.5000-0.1083 0.5358 ( 1040 PWs) bands (ev): -4.6962 -4.6254 2.9568 3.2024 4.0375 4.4825 4.5654 4.7437 5.3280 6.0769 6.3615 6.5770 6.7881 6.9234 7.7936 7.9363 8.8338 9.4810 16.5186 16.5764 16.6505 16.6561 19.7989 19.8885 k = 0.5000-0.0992 0.5422 ( 1040 PWs) bands (ev): -4.6974 -4.6245 2.9821 3.2473 4.0147 4.4750 4.5575 4.6901 5.3480 6.0624 6.3643 6.5821 6.7899 6.9288 7.7544 7.8946 8.8617 9.5154 16.6040 16.6475 16.6481 16.6541 19.7782 19.8449 k = 0.5000-0.0902 0.5486 ( 1040 PWs) bands (ev): -4.6986 -4.6236 3.0074 3.2934 3.9927 4.4669 4.5497 4.6360 5.3666 6.0509 6.3601 6.5897 6.7925 6.9413 7.7165 7.8516 8.8878 9.5470 16.6307 16.6421 16.7047 16.7291 19.7592 19.7923 k = 0.5000-0.0812 0.5550 ( 1036 PWs) bands (ev): -4.6997 -4.6228 3.0322 3.3405 3.9714 4.4575 4.5420 4.5827 5.3834 6.0422 6.3510 6.5983 6.7956 6.9605 7.6801 7.8075 8.9120 9.5758 16.6260 16.6358 16.7942 16.8029 19.7277 19.7421 k = 0.5000-0.0722 0.5613 ( 1032 PWs) bands (ev): -4.7006 -4.6221 3.0563 3.3881 3.9512 4.4438 4.5340 4.5347 5.3984 6.0361 6.3392 6.6065 6.7993 6.9856 7.6458 7.7626 8.9340 9.6017 16.6205 16.6301 16.8739 16.8845 19.6509 19.7267 k = 0.5000-0.0631 0.5677 ( 1036 PWs) bands (ev): -4.7015 -4.6214 3.0792 3.4359 3.9320 4.4190 4.4973 4.5278 5.4114 6.0321 6.3261 6.6138 6.8033 7.0155 7.6138 7.7172 8.9537 9.6247 16.6152 16.6248 16.9407 16.9730 19.5651 19.7132 k = 0.5000-0.0541 0.5741 ( 1042 PWs) bands (ev): -4.7023 -4.6209 3.1006 3.4832 3.9143 4.3792 4.4774 4.5215 5.4223 6.0299 6.3132 6.6197 6.8074 7.0491 7.5848 7.6717 8.9709 9.6447 16.6104 16.6202 17.0024 17.0579 19.4758 19.7014 k = 0.5000-0.0451 0.5805 ( 1042 PWs) bands (ev): -4.7029 -4.6204 3.1199 3.5292 3.8984 4.3325 4.4673 4.5160 5.4314 6.0290 6.3012 6.6245 6.8115 7.0852 7.5590 7.6268 8.9857 9.6617 16.6063 16.6162 17.0577 17.1374 19.3887 19.6915 k = 0.5000-0.0361 0.5869 ( 1042 PWs) bands (ev): -4.7034 -4.6200 3.1366 3.5727 3.8847 4.2859 4.4613 4.5112 5.4386 6.0290 6.2907 6.6281 6.8154 7.1223 7.5371 7.5831 8.9979 9.6757 16.6028 16.6129 17.1054 17.2089 19.3086 19.6834 k = 0.5000-0.0271 0.5932 ( 1038 PWs) bands (ev): -4.7038 -4.6197 3.1503 3.6116 3.8734 4.2436 4.4575 4.5075 5.4440 6.0294 6.2822 6.6308 6.8187 7.1585 7.5195 7.5423 9.0075 9.6866 16.6002 16.6103 17.1441 17.2695 19.2402 19.6772 k = 0.5000-0.0180 0.5996 ( 1038 PWs) bands (ev): -4.7041 -4.6195 3.1605 3.6434 3.8650 4.2091 4.4550 4.5047 5.4478 6.0300 6.2759 6.6326 6.8213 7.1910 7.5066 7.5067 9.0144 9.6944 16.5982 16.6085 17.1727 17.3160 19.1875 19.6727 k = 0.5000-0.0090 0.6060 ( 1038 PWs) bands (ev): -4.7043 -4.6194 3.1668 3.6647 3.8599 4.1861 4.4536 4.5030 5.4501 6.0305 6.2720 6.6336 6.8229 7.2150 7.4808 7.4987 9.0185 9.6991 16.5971 16.6073 17.1903 17.3454 19.1542 19.6700 k = 0.5000 0.0000 0.6124 ( 1036 PWs) bands (ev): -4.7044 -4.6193 3.1689 3.6722 3.8581 4.1780 4.4531 4.5024 5.4508 6.0306 6.2708 6.6340 6.8235 7.2243 7.4710 7.4960 9.0199 9.7007 16.5967 16.6070 17.1962 17.3555 19.1427 19.6691 k = 0.5000 0.0000 0.6124 ( 1036 PWs) bands (ev): -4.7044 -4.6193 3.1689 3.6722 3.8581 4.1780 4.4531 4.5024 5.4508 6.0306 6.2708 6.6340 6.8235 7.2243 7.4710 7.4960 9.0199 9.7007 16.5967 16.6070 17.1962 17.3555 19.1427 19.6691 k = 0.4946 0.0094 0.6124 ( 1039 PWs) bands (ev): -4.7045 -4.6195 3.1680 3.6678 3.8584 4.1828 4.4493 4.5073 5.4496 6.0280 6.2700 6.6273 6.8322 7.2193 7.4595 7.5170 9.0198 9.7004 16.5943 16.6046 17.1948 17.3522 19.1407 19.6765 k = 0.4891 0.0188 0.6124 ( 1040 PWs) bands (ev): -4.7047 -4.6199 3.1652 3.6543 3.8611 4.1962 4.4409 4.5187 5.4460 6.0199 6.2680 6.6085 6.8571 7.2069 7.4414 7.5606 9.0194 9.6996 16.5882 16.5985 17.1899 17.3417 19.1350 19.6958 k = 0.4837 0.0282 0.6124 ( 1042 PWs) bands (ev): -4.7051 -4.6206 3.1607 3.6326 3.8676 4.2159 4.4318 4.5331 5.4404 6.0062 6.2645 6.5828 6.8931 7.1910 7.4242 7.6148 9.0188 9.6980 16.5791 16.5894 17.1807 17.3236 19.1265 19.7128 k = 0.4783 0.0377 0.6124 ( 1042 PWs) bands (ev): -4.7057 -4.6215 3.1546 3.6047 3.8779 4.2397 4.4239 4.5488 5.4330 5.9874 6.2591 6.5549 6.9345 7.1742 7.4095 7.6757 9.0176 9.6953 16.5681 16.5782 17.1669 17.2980 19.1168 19.7032 k = 0.4728 0.0471 0.6124 ( 1042 PWs) bands (ev): -4.7063 -4.6227 3.1469 3.5729 3.8914 4.2657 4.4182 4.5651 5.4241 5.9640 6.2509 6.5280 6.9768 7.1583 7.3988 7.7408 9.0160 9.6915 16.5556 16.5655 17.1483 17.2657 19.1071 19.6714 k = 0.4674 0.0565 0.6124 ( 1042 PWs) bands (ev): -4.7070 -4.6239 3.1379 3.5391 3.9073 4.2919 4.4158 4.5819 5.4139 5.9368 6.2392 6.5042 7.0157 7.1446 7.3941 7.8088 9.0138 9.6862 16.5422 16.5518 17.1250 17.2277 19.0981 19.6336 k = 0.4620 0.0659 0.6124 ( 1041 PWs) bands (ev): -4.7078 -4.6254 3.1278 3.5046 3.9252 4.3163 4.4177 4.5990 5.4026 5.9065 6.2233 6.4845 7.0460 7.1348 7.3980 7.8787 9.0112 9.6794 16.5282 16.5376 17.0972 17.1853 19.0904 19.5966 k = 0.4565 0.0753 0.6124 ( 1037 PWs) bands (ev): -4.7086 -4.6269 3.1168 3.4703 3.9446 4.3363 4.4256 4.6166 5.3904 5.8737 6.2034 6.4694 7.0630 7.1307 7.4128 7.9497 9.0080 9.6707 16.5140 16.5231 17.0655 17.1398 19.0840 19.5623 k = 0.4511 0.0847 0.6124 ( 1033 PWs) bands (ev): -4.7094 -4.6285 3.1052 3.4368 3.9651 4.3507 4.4398 4.6350 5.3774 5.8391 6.1800 6.4584 7.0664 7.1308 7.4394 8.0211 9.0044 9.6601 16.4997 16.5087 17.0303 17.0925 19.0789 19.5314 k = 0.4457 0.0941 0.6124 ( 1039 PWs) bands (ev): -4.7102 -4.6301 3.0931 3.4047 3.9865 4.3605 4.4584 4.6544 5.3640 5.8030 6.1542 6.4506 7.0625 7.1302 7.4760 8.0922 9.0006 9.6474 16.4854 16.4945 16.9924 17.0448 19.0751 19.5040 k = 0.4402 0.1035 0.6124 ( 1039 PWs) bands (ev): -4.7111 -4.6317 3.0809 3.3742 4.0085 4.3678 4.4782 4.6753 5.3505 5.7659 6.1271 6.4454 7.0560 7.1264 7.5197 8.1624 8.9969 9.6324 16.4713 16.4808 16.9525 16.9978 19.0723 19.4800 k = 0.4348 0.1130 0.6124 ( 1041 PWs) bands (ev): -4.7119 -4.6334 3.0687 3.3455 4.0309 4.3742 4.4968 4.6979 5.3370 5.7281 6.0997 6.4418 7.0489 7.1199 7.5674 8.2310 8.9935 9.6150 16.4575 16.4676 16.9117 16.9523 19.0704 19.4592 k = 0.4293 0.1224 0.6124 ( 1037 PWs) bands (ev): -4.7127 -4.6350 3.0569 3.3190 4.0533 4.3804 4.5128 4.7224 5.3241 5.6900 6.0728 6.4394 7.0421 7.1118 7.6167 8.2971 8.9912 9.5953 16.4441 16.4553 16.8712 16.9090 19.0692 19.4414 k = 0.4239 0.1318 0.6124 ( 1037 PWs) bands (ev): -4.7134 -4.6365 3.0455 3.2947 4.0756 4.3868 4.5255 4.7484 5.3120 5.6517 6.0472 6.4376 7.0358 7.1030 7.6658 8.3596 8.9906 9.5731 16.4311 16.4438 16.8321 16.8680 19.0686 19.4262 k = 0.4185 0.1412 0.6124 ( 1037 PWs) bands (ev): -4.7141 -4.6379 3.0349 3.2727 4.0973 4.3935 4.5347 4.7754 5.3014 5.6135 6.0232 6.4363 7.0300 7.0943 7.7134 8.4174 8.9924 9.5485 16.4188 16.4332 16.7956 16.8297 19.0684 19.4134 k = 0.4130 0.1506 0.6124 ( 1035 PWs) bands (ev): -4.7147 -4.6393 3.0251 3.2531 4.1181 4.4004 4.5408 4.8026 5.2929 5.5757 6.0015 6.4352 7.0249 7.0862 7.7583 8.4694 8.9977 9.5216 16.4073 16.4235 16.7625 16.7944 19.0686 19.4028 k = 0.4076 0.1600 0.6124 ( 1035 PWs) bands (ev): -4.7153 -4.6404 3.0163 3.2361 4.1376 4.4073 4.5440 4.8290 5.2869 5.5384 5.9821 6.4344 7.0203 7.0788 7.7996 8.5141 9.0076 9.4927 16.3967 16.4149 16.7335 16.7625 19.0688 19.3940 k = 0.4022 0.1694 0.6124 ( 1035 PWs) bands (ev): -4.7157 -4.6415 3.0087 3.2216 4.1553 4.4140 4.5449 4.8537 5.2844 5.5019 5.9655 6.4336 7.0163 7.0724 7.8364 8.5507 9.0225 9.4624 16.3872 16.4073 16.7090 16.7345 19.0692 19.3869 k = 0.3967 0.1789 0.6124 ( 1033 PWs) bands (ev): -4.7161 -4.6424 3.0023 3.2096 4.1708 4.4204 4.5442 4.8756 5.2858 5.4667 5.9517 6.4330 7.0130 7.0672 7.8680 8.5788 9.0422 9.4314 16.3791 16.4009 16.6893 16.7106 19.0695 19.3813 k = 0.3913 0.1883 0.6124 ( 1032 PWs) bands (ev): -4.7164 -4.6431 2.9972 3.2003 4.1835 4.4261 4.5425 4.8937 5.2918 5.4333 5.9408 6.4325 7.0103 7.0632 7.8935 8.5988 9.0651 9.4011 16.3724 16.3958 16.6745 16.6911 19.0699 19.3771 k = 0.3859 0.1977 0.6124 ( 1032 PWs) bands (ev): -4.7167 -4.6436 2.9936 3.1936 4.1929 4.4306 4.5404 4.9072 5.3023 5.4026 5.9331 6.4321 7.0084 7.0603 7.9122 8.6119 9.0879 9.3739 16.3675 16.3920 16.6646 16.6763 19.0702 19.3742 k = 0.3804 0.2071 0.6124 ( 1032 PWs) bands (ev): -4.7168 -4.6439 2.9913 3.1896 4.1988 4.4335 4.5389 4.9156 5.3162 5.3763 5.9284 6.4318 7.0072 7.0586 7.9237 8.6191 9.1057 9.3540 16.3645 16.3898 16.6596 16.6665 19.0704 19.3725 k = 0.3750 0.2165 0.6124 ( 1021 PWs) bands (ev): -4.7168 -4.6440 2.9906 3.1883 4.2008 4.4346 4.5383 4.9184 5.3256 5.3629 5.9268 6.4317 7.0068 7.0580 7.9277 8.6214 9.1127 9.3464 16.3636 16.3891 16.6585 16.6626 19.0705 19.3720 k = 0.3750 0.2165 0.6124 ( 1021 PWs) bands (ev): -4.7168 -4.6440 2.9906 3.1883 4.2008 4.4346 4.5383 4.9184 5.3256 5.3629 5.9268 6.4317 7.0068 7.0580 7.9277 8.6214 9.1127 9.3464 16.3636 16.3891 16.6585 16.6626 19.0705 19.3720 k = 0.3694 0.2133 0.6032 ( 1031 PWs) bands (ev): -4.7212 -4.6469 3.0124 3.2101 4.2011 4.4333 4.5234 4.8972 5.2832 5.3232 5.8999 6.4160 7.0127 7.1219 7.9267 8.6033 9.1635 9.4042 16.3123 16.3401 16.7325 16.7378 18.9963 19.3013 k = 0.3638 0.2100 0.5941 ( 1031 PWs) bands (ev): -4.7258 -4.6503 3.0339 3.2294 4.1993 4.4369 4.5063 4.8719 5.2048 5.3172 5.8832 6.4009 7.0207 7.1871 7.9277 8.5825 9.2165 9.4626 16.2557 16.2869 16.8028 16.8186 18.9245 19.2320 k = 0.3582 0.2068 0.5850 ( 1031 PWs) bands (ev): -4.7307 -4.6543 3.0549 3.2463 4.1944 4.4457 4.4871 4.8413 5.1287 5.3087 5.8771 6.3864 7.0300 7.2536 7.9310 8.5596 9.2712 9.5215 16.1940 16.2292 16.8734 16.9003 18.8555 19.1643 k = 0.3526 0.2036 0.5758 ( 1035 PWs) bands (ev): -4.7360 -4.6588 3.0754 3.2606 4.1858 4.4588 4.4659 4.8044 5.0563 5.2994 5.8810 6.3727 7.0402 7.3211 7.9371 8.5352 9.3274 9.5808 16.1274 16.1670 16.9442 16.9825 18.7895 19.0986 k = 0.3470 0.2003 0.5667 ( 1031 PWs) bands (ev): -4.7417 -4.6640 3.0954 3.2723 4.1736 4.4430 4.4739 4.7608 4.9901 5.2908 5.8939 6.3598 7.0510 7.3893 7.9466 8.5097 9.3847 9.6403 16.0562 16.1003 17.0153 17.0653 18.7269 19.0354 k = 0.3414 0.1971 0.5575 ( 1031 PWs) bands (ev): -4.7478 -4.6697 3.1147 3.2816 4.1577 4.4184 4.4874 4.7109 4.9336 5.2840 5.9141 6.3478 7.0622 7.4581 7.9596 8.4838 9.4428 9.7000 15.9801 16.0292 17.0866 17.1483 18.6677 18.9747 k = 0.3358 0.1939 0.5484 ( 1031 PWs) bands (ev): -4.7543 -4.6761 3.1333 3.2886 4.1385 4.3921 4.4939 4.6559 4.8917 5.2793 5.9403 6.3368 7.0738 7.5272 7.9767 8.4579 9.5016 9.7598 15.8994 15.9536 17.1581 17.2316 18.6122 18.9169 k = 0.3302 0.1907 0.5393 ( 1031 PWs) bands (ev): -4.7613 -4.6831 3.1511 3.2935 4.1158 4.3641 4.4878 4.5972 4.8698 5.2765 5.9709 6.3270 7.0860 7.5962 7.9979 8.4326 9.5610 9.8196 15.8144 15.8736 17.2298 17.3150 18.5606 18.8622 k = 0.3246 0.1874 0.5301 ( 1031 PWs) bands (ev): -4.7687 -4.6909 3.1682 3.2965 4.0893 4.3337 4.4670 4.5367 4.8698 5.2753 6.0045 6.3184 7.0994 7.6648 8.0234 8.4086 9.6206 9.8793 15.7250 15.7894 17.3018 17.3984 18.5129 18.8107 k = 0.3190 0.1842 0.5210 ( 1031 PWs) bands (ev): -4.7766 -4.6993 3.1844 3.2977 4.0589 4.3002 4.4347 4.4765 4.8886 5.2754 6.0396 6.3111 7.1148 7.7325 8.0532 8.3869 9.6805 9.9387 15.6317 15.7011 17.3740 17.4818 18.4692 18.7625 k = 0.3134 0.1810 0.5118 ( 1029 PWs) bands (ev): -4.7851 -4.7084 3.1998 3.2973 4.0240 4.2619 4.3966 4.4193 4.9204 5.2763 6.0746 6.3054 7.1332 7.7984 8.0873 8.3687 9.7404 9.9980 15.5346 15.6088 17.4464 17.5649 18.4298 18.7179 k = 0.3078 0.1777 0.5027 ( 1029 PWs) bands (ev): -4.7941 -4.7182 3.2142 3.2955 3.9843 4.2172 4.3574 4.3676 4.9602 5.2778 6.1080 6.3011 7.1560 7.8613 8.1253 8.3555 9.8003 10.0568 15.4340 15.5129 17.5191 17.6475 18.3950 18.6768 k = 0.3022 0.1745 0.4936 ( 1033 PWs) bands (ev): -4.8036 -4.7288 3.2277 3.2924 3.9400 4.1653 4.3200 4.3230 5.0046 5.2796 6.1383 6.2985 7.1844 7.9196 8.1671 8.3494 9.8601 10.1152 15.3302 15.4134 17.5920 17.7290 18.3653 18.6395 k = 0.2966 0.1713 0.4844 ( 1033 PWs) bands (ev): -4.8137 -4.7400 3.2403 3.2883 3.8915 4.1076 4.2849 4.2858 5.0511 5.2817 6.1639 6.2976 7.2197 7.9708 8.2124 8.3534 9.9197 10.1732 15.2233 15.3106 17.6650 17.8085 18.3416 18.6060 k = 0.2910 0.1680 0.4753 ( 1029 PWs) bands (ev): -4.8244 -4.7521 3.2517 3.2831 3.8397 4.0461 4.2515 4.2551 5.0983 5.2840 6.1840 6.2983 7.2628 8.0127 8.2610 8.3703 9.9790 10.2305 15.1139 15.2050 17.7379 17.8845 18.3255 18.5767 k = 0.2854 0.1648 0.4661 ( 1029 PWs) bands (ev): -4.8357 -4.7649 3.2621 3.2771 3.7853 3.9830 4.2213 4.2276 5.1448 5.2865 6.1976 6.3005 7.3145 8.0443 8.3126 8.4015 10.0378 10.2872 15.0020 15.0965 17.8105 17.9537 18.3201 18.5517 k = 0.2799 0.1616 0.4570 ( 1029 PWs) bands (ev): -4.8475 -4.7784 3.2704 3.2713 3.7295 3.9196 4.1933 4.2029 5.1898 5.2891 6.2048 6.3041 7.3748 8.0670 8.3669 8.4462 10.0962 10.3432 14.8880 14.9856 17.8824 18.0116 18.3301 18.5316 k = 0.2743 0.1583 0.4479 ( 1029 PWs) bands (ev): -4.8600 -4.7926 3.2629 3.2793 3.6731 3.8570 4.1667 4.1804 5.2325 5.2920 6.2056 6.3088 7.4435 8.0844 8.4237 8.5014 10.1540 10.3984 14.7722 14.8725 17.9529 18.0529 18.3606 18.5170 k = 0.2687 0.1551 0.4387 ( 1029 PWs) bands (ev): -4.8731 -4.8076 3.2548 3.2859 3.6168 3.7956 4.1413 4.1597 5.2726 5.2951 6.2005 6.3143 7.5199 8.1001 8.4827 8.5641 10.2112 10.4528 14.6547 14.7573 18.0210 18.0772 18.4124 18.5091 k = 0.2631 0.1519 0.4296 ( 1029 PWs) bands (ev): -4.8868 -4.8234 3.2462 3.2911 3.5611 3.7362 4.1169 4.1403 5.2985 5.3096 6.1904 6.3201 7.6033 8.1168 8.5440 8.6319 10.2678 10.5063 14.5358 14.6405 18.0849 18.0891 18.4805 18.5095 k = 0.2575 0.1486 0.4204 ( 1029 PWs) bands (ev): -4.9012 -4.8398 3.2371 3.2947 3.5066 3.6790 4.0932 4.1219 5.3023 5.3434 6.1759 6.3257 7.6928 8.1368 8.6073 8.7033 10.3236 10.5588 14.4159 14.5222 18.0946 18.1424 18.5206 18.5592 k = 0.2519 0.1454 0.4113 ( 1029 PWs) bands (ev): -4.9161 -4.8570 3.2275 3.2964 3.4536 3.6245 4.0702 4.1041 5.3065 5.3741 6.1579 6.3306 7.7873 8.1614 8.6725 8.7771 10.3786 10.6103 14.2950 14.4027 18.0977 18.1911 18.5449 18.6445 k = 0.2463 0.1422 0.4022 ( 1029 PWs) bands (ev): -4.9317 -4.8748 3.2175 3.2959 3.4024 3.5732 4.0478 4.0869 5.3111 5.4016 6.1370 6.3343 7.8859 8.1914 8.7396 8.8527 10.4327 10.6608 14.1735 14.2821 18.1006 18.2295 18.5839 18.7342 k = 0.2407 0.1390 0.3930 ( 1029 PWs) bands (ev): -4.9478 -4.8932 3.2071 3.2928 3.3533 3.5256 4.0260 4.0700 5.3162 5.4263 6.1141 6.3364 7.9878 8.2273 8.8086 8.9297 10.4860 10.7102 14.0515 14.1609 18.1047 18.2584 18.6366 18.8271 k = 0.2351 0.1357 0.3839 ( 1033 PWs) bands (ev): -4.9645 -4.9123 3.1961 3.2865 3.3066 3.4824 4.0047 4.0532 5.3219 5.4484 6.0895 6.3366 8.0920 8.2694 8.8795 9.0077 10.5382 10.7583 13.9292 14.0391 18.1107 18.2807 18.7005 18.9223 k = 0.2295 0.1325 0.3747 ( 1033 PWs) bands (ev): -4.9818 -4.9320 3.1844 3.2626 3.2760 3.4446 3.9840 4.0364 5.3281 5.4681 6.0640 6.3346 8.1976 8.3175 8.9524 9.0866 10.5895 10.8054 13.8069 13.9170 18.1191 18.2992 18.7725 19.0196 k = 0.2239 0.1293 0.3656 ( 1033 PWs) bands (ev): -4.9996 -4.9523 3.1712 3.2223 3.2606 3.4130 3.9637 4.0196 5.3349 5.4858 6.0379 6.3303 8.3039 8.3713 9.0275 9.1662 10.6398 10.8512 13.6848 13.7949 18.1302 18.3165 18.8504 19.1186 k = 0.2183 0.1260 0.3565 ( 1031 PWs) bands (ev): -5.0180 -4.9731 3.1538 3.1886 3.2401 3.3877 3.9439 4.0026 5.3423 5.5018 6.0116 6.3238 8.4099 8.4305 9.1049 9.2464 10.6890 10.8957 13.5631 13.6729 18.1442 18.3342 18.9324 19.2190 k = 0.2127 0.1228 0.3473 ( 1031 PWs) bands (ev): -5.0368 -4.9944 3.1277 3.1657 3.2156 3.3678 3.9244 3.9855 5.3503 5.5164 5.9855 6.3152 8.4944 8.5149 9.1848 9.3270 10.7370 10.9389 13.4421 13.5514 18.1615 18.3533 19.0176 19.3207 k = 0.2071 0.1196 0.3382 ( 1031 PWs) bands (ev): -5.0561 -5.0161 3.0965 3.1504 3.1887 3.3517 3.9054 3.9681 5.3589 5.5298 5.9598 6.3046 8.5625 8.6179 9.2674 9.4080 10.7839 10.9808 13.3218 13.4304 18.1821 18.3747 19.1051 19.4236 k = 0.2015 0.1163 0.3290 ( 1023 PWs) bands (ev): -5.0758 -5.0382 3.0654 3.1375 3.1611 3.3378 3.8867 3.9505 5.3682 5.5423 5.9348 6.2923 8.6339 8.7184 9.3530 9.4894 10.8297 11.0213 13.2027 13.3104 18.2062 18.3988 19.1946 19.5274 k = 0.1959 0.1131 0.3199 ( 1023 PWs) bands (ev): -5.0959 -5.0607 3.0359 3.1254 3.1337 3.3249 3.8682 3.9326 5.3781 5.5541 5.9107 6.2785 8.7080 8.8154 9.4415 9.5709 10.8742 11.0605 13.0848 13.1915 18.2339 18.4259 19.2854 19.6319 k = 0.1903 0.1099 0.3108 ( 1021 PWs) bands (ev): -5.1163 -5.0835 3.0086 3.1074 3.1136 3.3125 3.8501 3.9144 5.3885 5.5654 5.8878 6.2635 8.7840 8.9087 9.5329 9.6526 10.9174 11.0981 12.9685 13.0739 18.2653 18.4564 19.3774 19.7369 k = 0.1847 0.1066 0.3016 ( 1021 PWs) bands (ev): -5.1370 -5.1065 2.9835 3.0826 3.1020 3.3000 3.8322 3.8959 5.3995 5.5763 5.8660 6.2476 8.8613 8.9976 9.6271 9.7342 10.9593 11.1344 12.8539 12.9579 18.3007 18.4906 19.4702 19.8422 k = 0.1791 0.1034 0.2925 ( 1021 PWs) bands (ev): -5.1580 -5.1297 2.9608 3.0595 3.0906 3.2872 3.8146 3.8773 5.4111 5.5868 5.8456 6.2309 8.9390 9.0820 9.7237 9.8157 10.9998 11.1691 12.7415 12.8439 18.3399 18.5285 19.5637 19.9476 k = 0.1735 0.1002 0.2833 ( 1025 PWs) bands (ev): -5.1792 -5.1530 2.9403 3.0383 3.0792 3.2741 3.7972 3.8585 5.4232 5.5972 5.8267 6.2138 9.0166 9.1618 9.8222 9.8970 11.0389 11.2023 12.6315 12.7320 18.3832 18.5703 19.6574 20.0528 k = 0.1679 0.0969 0.2742 ( 1025 PWs) bands (ev): -5.2005 -5.1765 2.9221 3.0189 3.0680 3.2605 3.7800 3.8396 5.4357 5.6075 5.8092 6.1963 9.0934 9.2370 9.9220 9.9779 11.0767 11.2341 12.5243 12.6227 18.4306 18.6160 19.7513 20.1574 k = 0.1623 0.0937 0.2651 ( 1029 PWs) bands (ev): -5.2219 -5.1999 2.9060 3.0014 3.0569 3.2465 3.7632 3.8206 5.4487 5.6177 5.7934 6.1788 9.1689 9.3077 10.0226 10.0583 11.1129 11.2643 12.4201 12.5162 18.4821 18.6658 19.8450 20.2610 k = 0.1567 0.0905 0.2559 ( 1023 PWs) bands (ev): -5.2433 -5.2233 2.8921 2.9858 3.0460 3.2322 3.7466 3.8017 5.4621 5.6280 5.7791 6.1612 9.2423 9.3739 10.1232 10.1381 11.1476 11.2931 12.3196 12.4130 18.5377 18.7196 19.9384 20.3634 k = 0.1511 0.0872 0.2468 ( 1023 PWs) bands (ev): -5.2648 -5.2465 2.8802 2.9719 3.0352 3.2174 3.7304 3.7828 5.4759 5.6382 5.7664 6.1439 9.3131 9.4356 10.2169 10.2230 11.1806 11.3203 12.2232 12.3135 18.5974 18.7773 20.0311 20.4640 k = 0.1455 0.0840 0.2376 ( 1023 PWs) bands (ev): -5.2861 -5.2696 2.8702 2.9597 3.0246 3.2024 3.7145 3.7642 5.4900 5.6484 5.7553 6.1267 9.3808 9.4929 10.2946 10.3215 11.2118 11.3460 12.1313 12.2180 18.6611 18.8388 20.1231 20.5624 k = 0.1399 0.0808 0.2285 ( 1017 PWs) bands (ev): -5.3073 -5.2925 2.8620 2.9491 3.0142 3.1871 3.6991 3.7458 5.5043 5.6586 5.7458 6.1099 9.4449 9.5458 10.3710 10.4182 11.2411 11.3700 12.0448 12.1272 18.7287 18.9040 20.2140 20.6581 k = 0.1343 0.0776 0.2194 ( 1017 PWs) bands (ev): -5.3282 -5.3150 2.8555 2.9400 3.0040 3.1715 3.6841 3.7278 5.5188 5.6688 5.7377 6.0934 9.5047 9.5939 10.4458 10.5123 11.2680 11.3925 11.9642 12.0413 18.7999 18.9725 20.3038 20.7506 k = 0.1287 0.0743 0.2102 ( 1017 PWs) bands (ev): -5.3489 -5.3372 2.8505 2.9323 2.9940 3.1559 3.6696 3.7102 5.5335 5.6790 5.7312 6.0773 9.5596 9.6372 10.5189 10.6036 11.2923 11.4132 11.8905 11.9611 18.8746 19.0440 20.3924 20.8394 k = 0.1231 0.0711 0.2011 ( 1007 PWs) bands (ev): -5.3693 -5.3589 2.8469 2.9258 2.9844 3.1402 3.6558 3.6933 5.5483 5.6891 5.7261 6.0617 9.6093 9.6755 10.5901 10.6914 11.3135 11.4322 11.8249 11.8874 18.9524 19.1181 20.4797 20.9241 k = 0.1175 0.0679 0.1919 ( 1007 PWs) bands (ev): -5.3893 -5.3802 2.8445 2.9204 2.9750 3.1245 3.6427 3.6770 5.5631 5.6992 5.7224 6.0466 9.6532 9.7085 10.6590 10.7754 11.3308 11.4490 11.7682 11.8206 19.0329 19.1942 20.5659 21.0043 k = 0.1119 0.0646 0.1828 ( 1019 PWs) bands (ev): -5.4088 -5.4009 2.8433 2.9160 2.9659 3.1088 3.6302 3.6613 5.5779 5.7091 5.7199 6.0319 9.6908 9.7361 10.7255 10.8551 11.3432 11.4631 11.7219 11.7619 19.1155 19.2716 20.6511 21.0797 k = 0.1063 0.0614 0.1737 ( 1019 PWs) bands (ev): -5.4279 -5.4210 2.8431 2.9125 2.9572 3.0933 3.6185 3.6465 5.5925 5.7187 5.7188 6.0177 9.7219 9.7580 10.7896 10.9303 11.3505 11.4741 11.6871 11.7124 19.1996 19.3496 20.7356 21.1505 k = 0.1007 0.0582 0.1645 ( 1017 PWs) bands (ev): -5.4463 -5.4405 2.8437 2.9097 2.9489 3.0780 3.6077 3.6326 5.6070 5.7187 5.7284 6.0039 9.7461 9.7742 10.8510 11.0005 11.3525 11.4808 11.6640 11.6737 19.2846 19.4273 20.8199 21.2167 k = 0.0951 0.0549 0.1554 ( 1017 PWs) bands (ev): -5.4641 -5.4592 2.8450 2.9075 2.9410 3.0629 3.5977 3.6197 5.6213 5.7198 5.7376 5.9906 9.7634 9.7846 10.9096 11.0656 11.3503 11.4817 11.6475 11.6518 19.3696 19.5036 20.9045 21.2789 k = 0.0896 0.0517 0.1462 ( 1019 PWs) bands (ev): -5.4813 -5.4771 2.8469 2.9058 2.9335 3.0482 3.5886 3.6078 5.6353 5.7218 5.7466 5.9777 9.7741 9.7896 10.9652 11.1250 11.3456 11.4767 11.6340 11.6484 19.4535 19.5775 20.9899 21.3378 k = 0.0840 0.0485 0.1371 ( 1015 PWs) bands (ev): -5.4977 -5.4942 2.8492 2.9044 2.9265 3.0338 3.5804 3.5969 5.6489 5.7249 5.7552 5.9652 9.7784 9.7893 11.0179 11.1787 11.3407 11.4680 11.6312 11.6515 19.5354 19.6482 21.0768 21.3946 k = 0.0784 0.0452 0.1280 ( 1015 PWs) bands (ev): -5.5133 -5.5105 2.8518 2.9034 2.9199 3.0198 3.5731 3.5870 5.6620 5.7288 5.7633 5.9531 9.7769 9.7843 11.0675 11.2262 11.3371 11.4586 11.6357 11.6588 19.6141 19.7145 21.1658 21.4505 k = 0.0728 0.0420 0.1188 ( 1015 PWs) bands (ev): -5.5281 -5.5258 2.8547 2.9025 2.9139 3.0063 3.5666 3.5782 5.6748 5.7335 5.7710 5.9413 9.7704 9.7752 11.1139 11.2674 11.3359 11.4508 11.6448 11.6687 19.6886 19.7758 21.2570 21.5066 k = 0.0672 0.0388 0.1097 ( 1015 PWs) bands (ev): -5.5419 -5.5402 2.8576 2.9018 2.9085 2.9933 3.5611 3.5705 5.6870 5.7390 5.7782 5.9299 9.7597 9.7627 11.1572 11.3023 11.3374 11.4460 11.6568 11.6800 19.7578 19.8314 21.3506 21.5642 k = 0.0616 0.0355 0.1005 ( 1019 PWs) bands (ev): -5.5549 -5.5535 2.8606 2.9011 2.9036 2.9809 3.5563 3.5638 5.6986 5.7450 5.7847 5.9187 9.7459 9.7477 11.1972 11.3311 11.3415 11.4441 11.6705 11.6921 19.8208 19.8810 21.4463 21.6243 k = 0.0560 0.0323 0.0914 ( 1019 PWs) bands (ev): -5.5669 -5.5658 2.8635 2.8994 2.9004 2.9691 3.5522 3.5580 5.7098 5.7515 5.7907 5.9078 9.7299 9.7308 11.2340 11.3479 11.3544 11.4448 11.6852 11.7042 19.8771 19.9246 21.5434 21.6872 k = 0.0504 0.0291 0.0823 ( 1019 PWs) bands (ev): -5.5778 -5.5771 2.8663 2.8958 2.8998 2.9580 3.5489 3.5532 5.7205 5.7584 5.7960 5.8971 9.7126 9.7130 11.2674 11.3562 11.3731 11.4472 11.7002 11.7162 19.9262 19.9621 21.6407 21.7529 k = 0.0448 0.0259 0.0731 ( 1019 PWs) bands (ev): -5.5877 -5.5872 2.8691 2.8929 2.8990 2.9476 3.5461 3.5492 5.7308 5.7653 5.8006 5.8866 9.6948 9.6950 11.2976 11.3659 11.3881 11.4503 11.7150 11.7276 19.9681 19.9941 21.7368 21.8207 k = 0.0392 0.0226 0.0640 ( 1019 PWs) bands (ev): -5.5966 -5.5962 2.8716 2.8907 2.8982 2.9378 3.5439 3.5460 5.7408 5.7722 5.8044 5.8763 9.6774 9.6774 11.3244 11.3764 11.4004 11.4530 11.7289 11.7382 20.0031 20.0209 21.8297 21.8893 k = 0.0336 0.0194 0.0548 ( 1015 PWs) bands (ev): -5.6043 -5.6041 2.8741 2.8892 2.8974 2.9289 3.5421 3.5435 5.7506 5.7789 5.8074 5.8662 9.6610 9.6610 11.3481 11.3874 11.4106 11.4549 11.7416 11.7479 20.0316 20.0429 21.9173 21.9569 k = 0.0280 0.0162 0.0457 ( 1011 PWs) bands (ev): -5.6109 -5.6107 2.8765 2.8883 2.8965 2.9206 3.5407 3.5416 5.7602 5.7853 5.8096 5.8562 9.6462 9.6462 11.3686 11.3983 11.4191 11.4554 11.7527 11.7566 20.0541 20.0607 21.9971 22.0212 k = 0.0224 0.0129 0.0366 ( 1009 PWs) bands (ev): -5.6163 -5.6162 2.8788 2.8881 2.8955 2.9132 3.5397 3.5401 5.7697 5.7911 5.8109 5.8463 9.6334 9.6334 11.3862 11.4085 11.4259 11.4543 11.7618 11.7640 20.0713 20.0747 22.0665 22.0795 k = 0.0168 0.0097 0.0274 ( 1009 PWs) bands (ev): -5.6205 -5.6205 2.8813 2.8884 2.8944 2.9065 3.5389 3.5391 5.7792 5.7964 5.8114 5.8365 9.6231 9.6232 11.4012 11.4176 11.4309 11.4516 11.7690 11.7699 20.0839 20.0853 22.1233 22.1290 k = 0.0112 0.0065 0.0183 ( 1011 PWs) bands (ev): -5.6236 -5.6236 2.8841 2.8891 2.8933 2.9006 3.5384 3.5385 5.7887 5.8009 5.8110 5.8268 9.6156 9.6156 11.4140 11.4251 11.4340 11.4473 11.7740 11.7743 20.0923 20.0927 22.1652 22.1671 k = 0.0056 0.0032 0.0091 ( 1011 PWs) bands (ev): -5.6254 -5.6254 2.8873 2.8900 2.8922 2.8955 3.5381 3.5381 5.7981 5.8047 5.8098 5.8172 9.6110 9.6110 11.4248 11.4307 11.4351 11.4414 11.7770 11.7771 20.0971 20.0972 22.1909 22.1912 k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -5.6260 -5.6260 2.8910 2.8910 2.8910 2.8910 3.5379 3.5379 5.8076 5.8076 5.8076 5.8076 9.6094 9.6094 11.4336 11.4336 11.4336 11.4336 11.7777 11.7777 20.0987 20.0987 22.1994 22.1994 k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -5.6260 -5.6260 2.8910 2.8910 2.8910 2.8910 3.5379 3.5379 5.8076 5.8076 5.8076 5.8076 9.6094 9.6094 11.4336 11.4336 11.4336 11.4336 11.7777 11.7777 20.0987 20.0987 22.1994 22.1994 k = 0.0091 0.0052 0.0037 ( 1013 PWs) bands (ev): -5.6254 -5.6254 2.8872 2.8911 2.8911 2.8956 3.5381 3.5381 5.7979 5.8072 5.8072 5.8175 9.6110 9.6110 11.4245 11.4328 11.4328 11.4416 11.7770 11.7770 20.0972 20.0972 22.1907 22.1907 k = 0.0182 0.0105 0.0074 ( 1007 PWs) bands (ev): -5.6236 -5.6236 2.8840 2.8911 2.8911 2.9009 3.5384 3.5384 5.7883 5.8058 5.8058 5.8275 9.6155 9.6155 11.4138 11.4295 11.4295 11.4478 11.7742 11.7742 20.0926 20.0926 22.1648 22.1648 k = 0.0273 0.0157 0.0111 ( 1007 PWs) bands (ev): -5.6206 -5.6206 2.8816 2.8911 2.8911 2.9068 3.5390 3.5390 5.7788 5.8036 5.8036 5.8375 9.6230 9.6230 11.4014 11.4240 11.4240 11.4524 11.7695 11.7695 20.0846 20.0846 22.1233 22.1233 k = 0.0364 0.0210 0.0148 ( 1013 PWs) bands (ev): -5.6164 -5.6164 2.8798 2.8911 2.8911 2.9133 3.5399 3.5399 5.7696 5.8005 5.8005 5.8477 9.6331 9.6331 11.3876 11.4164 11.4164 11.4553 11.7629 11.7629 20.0728 20.0728 22.0682 22.0682 k = 0.0455 0.0262 0.0186 ( 1016 PWs) bands (ev): -5.6110 -5.6110 2.8788 2.8912 2.8912 2.9206 3.5411 3.5411 5.7605 5.7965 5.7965 5.8579 9.6455 9.6455 11.3722 11.4071 11.4071 11.4566 11.7546 11.7546 20.0567 20.0567 22.0024 22.0024 k = 0.0545 0.0315 0.0223 ( 1010 PWs) bands (ev): -5.6044 -5.6044 2.8784 2.8913 2.8913 2.9284 3.5427 3.5427 5.7518 5.7918 5.7918 5.8682 9.6599 9.6599 11.3557 11.3964 11.3964 11.4564 11.7447 11.7447 20.0355 20.0355 21.9289 21.9289 k = 0.0636 0.0367 0.0260 ( 1010 PWs) bands (ev): -5.5967 -5.5967 2.8787 2.8914 2.8914 2.9369 3.5447 3.5448 5.7433 5.7862 5.7862 5.8786 9.6756 9.6756 11.3376 11.3845 11.3845 11.4545 11.7331 11.7331 20.0082 20.0082 21.8508 21.8508 k = 0.0727 0.0420 0.0297 ( 1010 PWs) bands (ev): -5.5879 -5.5879 2.8797 2.8915 2.8915 2.9458 3.5473 3.5473 5.7352 5.7799 5.7799 5.8891 9.6921 9.6921 11.3181 11.3719 11.3719 11.4508 11.7200 11.7200 19.9740 19.9740 21.7713 21.7713 k = 0.0818 0.0472 0.0334 ( 1010 PWs) bands (ev): -5.5780 -5.5780 2.8813 2.8916 2.8916 2.9553 3.5506 3.5506 5.7275 5.7729 5.7729 5.8998 9.7085 9.7085 11.2972 11.3593 11.3593 11.4455 11.7055 11.7055 19.9317 19.9317 21.6935 21.6935 k = 0.0909 0.0525 0.0371 ( 1010 PWs) bands (ev): -5.5671 -5.5671 2.8835 2.8919 2.8919 2.9653 3.5544 3.5544 5.7203 5.7653 5.7653 5.9105 9.7240 9.7240 11.2750 11.3474 11.3474 11.4384 11.6898 11.6898 19.8806 19.8806 21.6198 21.6198 k = 0.1000 0.0577 0.0408 ( 1007 PWs) bands (ev): -5.5551 -5.5551 2.8864 2.8922 2.8922 2.9756 3.5590 3.5590 5.7137 5.7571 5.7571 5.9214 9.7374 9.7374 11.2515 11.3368 11.3368 11.4296 11.6729 11.6729 19.8200 19.8200 21.5526 21.5526 k = 0.1091 0.0630 0.0445 ( 1007 PWs) bands (ev): -5.5421 -5.5421 2.8897 2.8927 2.8927 2.9864 3.5645 3.5645 5.7076 5.7484 5.7484 5.9325 9.7477 9.7477 11.2267 11.3284 11.3284 11.4191 11.6551 11.6551 19.7495 19.7495 21.4933 21.4933 k = 0.1182 0.0682 0.0482 ( 1007 PWs) bands (ev): -5.5282 -5.5282 2.8934 2.8934 2.8937 2.9975 3.5707 3.5707 5.7022 5.7392 5.7392 5.9438 9.7538 9.7538 11.2007 11.3230 11.3230 11.4069 11.6367 11.6367 19.6694 19.6694 21.4430 21.4430 k = 0.1273 0.0735 0.0520 ( 1007 PWs) bands (ev): -5.5134 -5.5134 2.8944 2.8944 2.8981 3.0089 3.5778 3.5778 5.6975 5.7296 5.7296 5.9553 9.7543 9.7543 11.1735 11.3213 11.3213 11.3930 11.6181 11.6181 19.5803 19.5803 21.4019 21.4019 k = 0.1364 0.0787 0.0557 ( 1007 PWs) bands (ev): -5.4978 -5.4978 2.8958 2.8958 2.9030 3.0204 3.5858 3.5858 5.6936 5.7197 5.7197 5.9670 9.7483 9.7483 11.1451 11.3236 11.3236 11.3773 11.6000 11.6000 19.4831 19.4831 21.3698 21.3698 k = 0.1455 0.0840 0.0594 ( 1007 PWs) bands (ev): -5.4814 -5.4814 2.8977 2.8977 2.9084 3.0322 3.5947 3.5947 5.6905 5.7094 5.7094 5.9791 9.7347 9.7347 11.1156 11.3295 11.3295 11.3599 11.5836 11.5836 19.3792 19.3792 21.3462 21.3462 k = 0.1545 0.0892 0.0631 ( 1007 PWs) bands (ev): -5.4642 -5.4642 2.9001 2.9001 2.9141 3.0440 3.6045 3.6045 5.6884 5.6990 5.6990 5.9914 9.7128 9.7128 11.0850 11.3377 11.3377 11.3409 11.5710 11.5710 19.2698 19.2698 21.3301 21.3301 k = 0.1636 0.0945 0.0668 ( 1013 PWs) bands (ev): -5.4463 -5.4463 2.9032 2.9032 2.9203 3.0558 3.6152 3.6152 5.6874 5.6884 5.6884 6.0040 9.6823 9.6823 11.0533 11.3201 11.3451 11.3451 11.5653 11.5653 19.1564 19.1564 21.3206 21.3206 k = 0.1727 0.0997 0.0705 ( 1013 PWs) bands (ev): -5.4278 -5.4278 2.9072 2.9072 2.9268 3.0676 3.6267 3.6267 5.6778 5.6778 5.6874 6.0169 9.6430 9.6430 11.0207 11.2976 11.3477 11.3477 11.5711 11.5711 19.0403 19.0403 21.3168 21.3168 k = 0.1818 0.1050 0.0742 ( 1013 PWs) bands (ev): -5.4088 -5.4088 2.9121 2.9121 2.9335 3.0793 3.6389 3.6389 5.6671 5.6671 5.6885 6.0302 9.5952 9.5952 10.9871 11.2736 11.3420 11.3420 11.5913 11.5913 18.9227 18.9227 21.3177 21.3177 k = 0.1909 0.1102 0.0779 ( 1007 PWs) bands (ev): -5.3892 -5.3892 2.9181 2.9181 2.9406 3.0909 3.6519 3.6519 5.6564 5.6564 5.6909 6.0438 9.5391 9.5391 10.9527 11.2480 11.3277 11.3277 11.6262 11.6262 18.8046 18.8046 21.3226 21.3226 k = 0.2000 0.1155 0.0816 ( 1007 PWs) bands (ev): -5.3692 -5.3692 2.9253 2.9253 2.9479 3.1021 3.6656 3.6656 5.6458 5.6458 5.6945 6.0579 9.4753 9.4753 10.9175 11.2208 11.3065 11.3065 11.6731 11.6731 18.6868 18.6868 21.3307 21.3307 k = 0.2091 0.1207 0.0854 ( 1007 PWs) bands (ev): -5.3489 -5.3489 2.9339 2.9339 2.9553 3.1131 3.6798 3.6798 5.6354 5.6354 5.6994 6.0722 9.4045 9.4045 10.8815 11.1920 11.2804 11.2804 11.7296 11.7296 18.5702 18.5702 21.3412 21.3412 k = 0.2182 0.1260 0.0891 ( 1019 PWs) bands (ev): -5.3282 -5.3282 2.9440 2.9440 2.9630 3.1238 3.6944 3.6944 5.6251 5.6251 5.7057 6.0870 9.3272 9.3272 10.8447 11.1617 11.2509 11.2509 11.7934 11.7934 18.4554 18.4554 21.3538 21.3538 k = 0.2273 0.1312 0.0928 ( 1019 PWs) bands (ev): -5.3073 -5.3073 2.9556 2.9556 2.9707 3.1340 3.7095 3.7095 5.6150 5.6150 5.7134 6.1021 9.2442 9.2442 10.8075 11.1301 11.2190 11.2190 11.8632 11.8632 18.3430 18.3430 21.3678 21.3678 k = 0.2364 0.1365 0.0965 ( 1019 PWs) bands (ev): -5.2863 -5.2863 2.9690 2.9690 2.9786 3.1438 3.7249 3.7249 5.6052 5.6052 5.7226 6.1175 9.1562 9.1562 10.7698 11.0971 11.1853 11.1853 11.9377 11.9377 18.2334 18.2334 21.3829 21.3829 k = 0.2455 0.1417 0.1002 ( 1022 PWs) bands (ev): -5.2652 -5.2652 2.9842 2.9842 2.9865 3.1530 3.7406 3.7406 5.5956 5.5956 5.7332 6.1333 9.0637 9.0637 10.7317 11.0629 11.1501 11.1501 12.0159 12.0159 18.1269 18.1269 21.3986 21.3986 k = 0.2545 0.1470 0.1039 ( 1023 PWs) bands (ev): -5.2440 -5.2440 2.9945 3.0014 3.0014 3.1617 3.7563 3.7563 5.5862 5.5862 5.7453 6.1493 8.9675 8.9675 10.6934 11.0274 11.1138 11.1138 12.0970 12.0970 18.0240 18.0240 21.4147 21.4147 k = 0.2636 0.1522 0.1076 ( 1023 PWs) bands (ev): -5.2230 -5.2230 3.0025 3.0206 3.0206 3.1698 3.7721 3.7721 5.5772 5.5772 5.7588 6.1655 8.8680 8.8680 10.6548 10.9909 11.0767 11.0767 12.1803 12.1803 17.9249 17.9249 21.4309 21.4309 k = 0.2727 0.1575 0.1113 ( 1029 PWs) bands (ev): -5.2020 -5.2020 3.0104 3.0418 3.0418 3.1773 3.7878 3.7878 5.5683 5.5683 5.7738 6.1820 8.7659 8.7659 10.6163 10.9534 11.0388 11.0388 12.2651 12.2651 17.8297 17.8297 21.4470 21.4470 k = 0.2818 0.1627 0.1151 ( 1029 PWs) bands (ev): -5.1813 -5.1813 3.0184 3.0653 3.0653 3.1842 3.8034 3.8034 5.5596 5.5596 5.7902 6.1985 8.6618 8.6618 10.5778 10.9149 11.0005 11.0005 12.3509 12.3509 17.7387 17.7387 21.4627 21.4627 k = 0.2909 0.1680 0.1188 ( 1035 PWs) bands (ev): -5.1608 -5.1608 3.0263 3.0909 3.0909 3.1903 3.8187 3.8187 5.5510 5.5510 5.8081 6.2151 8.5561 8.5561 10.5395 10.8756 10.9617 10.9617 12.4371 12.4371 17.6519 17.6519 21.4779 21.4779 k = 0.3000 0.1732 0.1225 ( 1035 PWs) bands (ev): -5.1407 -5.1407 3.0341 3.1188 3.1188 3.1958 3.8338 3.8338 5.5425 5.5425 5.8272 6.2317 8.4495 8.4495 10.5016 10.8357 10.9229 10.9229 12.5232 12.5232 17.5696 17.5696 21.4925 21.4925 k = 0.3091 0.1785 0.1262 ( 1029 PWs) bands (ev): -5.1209 -5.1209 3.0418 3.1489 3.1489 3.2006 3.8485 3.8485 5.5339 5.5339 5.8477 6.2481 8.3424 8.3424 10.4644 10.7952 10.8841 10.8841 12.6088 12.6088 17.4918 17.4918 21.5065 21.5065 k = 0.3182 0.1837 0.1299 ( 1035 PWs) bands (ev): -5.1016 -5.1016 3.0495 3.1813 3.1813 3.2047 3.8627 3.8627 5.5251 5.5252 5.8693 6.2643 8.2354 8.2354 10.4277 10.7543 10.8455 10.8455 12.6933 12.6933 17.4183 17.4183 21.5196 21.5196 k = 0.3273 0.1890 0.1336 ( 1041 PWs) bands (ev): -5.0829 -5.0829 3.0570 3.2082 3.2158 3.2158 3.8764 3.8764 5.5161 5.5161 5.8921 6.2802 8.1290 8.1290 10.3919 10.7130 10.8072 10.8072 12.7763 12.7763 17.3495 17.3495 21.5319 21.5319 k = 0.3364 0.1942 0.1373 ( 1044 PWs) bands (ev): -5.0648 -5.0648 3.0644 3.2109 3.2524 3.2524 3.8895 3.8895 5.5066 5.5066 5.9159 6.2956 8.0238 8.0238 10.3572 10.6717 10.7694 10.7694 12.8574 12.8574 17.2852 17.2852 21.5433 21.5433 k = 0.3455 0.1994 0.1410 ( 1041 PWs) bands (ev): -5.0472 -5.0472 3.0717 3.2131 3.2912 3.2912 3.9021 3.9021 5.4964 5.4964 5.9405 6.3104 7.9203 7.9203 10.3237 10.6304 10.7324 10.7324 12.9363 12.9363 17.2254 17.2254 21.5539 21.5539 k = 0.3545 0.2047 0.1447 ( 1035 PWs) bands (ev): -5.0304 -5.0304 3.0789 3.2146 3.3318 3.3318 3.9141 3.9141 5.4853 5.4853 5.9660 6.3245 7.8191 7.8191 10.2917 10.5893 10.6962 10.6962 13.0126 13.0126 17.1702 17.1702 21.5636 21.5636 k = 0.3636 0.2099 0.1485 ( 1035 PWs) bands (ev): -5.0144 -5.0144 3.0860 3.2155 3.3741 3.3741 3.9254 3.9254 5.4732 5.4732 5.9921 6.3377 7.7209 7.7209 10.2612 10.5486 10.6611 10.6611 13.0858 13.0858 17.1193 17.1193 21.5725 21.5725 k = 0.3727 0.2152 0.1522 ( 1035 PWs) bands (ev): -4.9992 -4.9992 3.0929 3.2158 3.4180 3.4180 3.9362 3.9362 5.4599 5.4599 6.0186 6.3498 7.6260 7.6260 10.2325 10.5083 10.6272 10.6272 13.1557 13.1557 17.0728 17.0728 21.5804 21.5804 k = 0.3818 0.2204 0.1559 ( 1038 PWs) bands (ev): -4.9848 -4.9848 3.0997 3.2155 3.4631 3.4631 3.9463 3.9463 5.4451 5.4451 6.0455 6.3609 7.5353 7.5353 10.2058 10.4688 10.5947 10.5947 13.2219 13.2219 17.0305 17.0305 21.5876 21.5876 k = 0.3909 0.2257 0.1596 ( 1038 PWs) bands (ev): -4.9713 -4.9713 3.1064 3.2148 3.5090 3.5090 3.9558 3.9558 5.4288 5.4288 6.0726 6.3706 7.4492 7.4492 10.1812 10.4301 10.5637 10.5637 13.2841 13.2841 16.9923 16.9923 21.5940 21.5940 k = 0.4000 0.2309 0.1633 ( 1038 PWs) bands (ev): -4.9588 -4.9588 3.1129 3.2135 3.5555 3.5555 3.9647 3.9647 5.4108 5.4108 6.0996 6.3788 7.3683 7.3683 10.1590 10.3926 10.5345 10.5345 13.3422 13.3422 16.9582 16.9582 21.5997 21.5997 k = 0.4091 0.2362 0.1670 ( 1038 PWs) bands (ev): -4.9472 -4.9472 3.1193 3.2118 3.6019 3.6019 3.9732 3.9732 5.3912 5.3912 6.1264 6.3855 7.2932 7.2932 10.1392 10.3563 10.5072 10.5072 13.3959 13.3959 16.9279 16.9279 21.6047 21.6047 k = 0.4182 0.2414 0.1707 ( 1038 PWs) bands (ev): -4.9366 -4.9366 3.1256 3.2096 3.6477 3.6477 3.9812 3.9812 5.3701 5.3701 6.1529 6.3904 7.2243 7.2243 10.1221 10.3214 10.4820 10.4820 13.4449 13.4449 16.9012 16.9012 21.6090 21.6090 k = 0.4273 0.2467 0.1744 ( 1038 PWs) bands (ev): -4.9271 -4.9271 3.1317 3.2071 3.6921 3.6921 3.9890 3.9890 5.3477 5.3477 6.1789 6.3936 7.1620 7.1620 10.1078 10.2883 10.4589 10.4589 13.4892 13.4892 16.8781 16.8781 21.6128 21.6128 k = 0.4364 0.2519 0.1781 ( 1038 PWs) bands (ev): -4.9186 -4.9186 3.1377 3.2042 3.7342 3.7342 3.9966 3.9966 5.3246 5.3246 6.2040 6.3948 7.1066 7.1066 10.0965 10.2569 10.4382 10.4382 13.5285 13.5285 16.8582 16.8582 21.6160 21.6160 k = 0.4455 0.2572 0.1819 ( 1038 PWs) bands (ev): -4.9112 -4.9112 3.1436 3.2009 3.7730 3.7730 4.0041 4.0041 5.3015 5.3015 6.2283 6.3940 7.0585 7.0585 10.0881 10.2276 10.4200 10.4200 13.5627 13.5627 16.8415 16.8415 21.6186 21.6186 k = 0.4545 0.2624 0.1856 ( 1038 PWs) bands (ev): -4.9050 -4.9050 3.1493 3.1973 3.8075 3.8075 4.0117 4.0117 5.2791 5.2791 6.2515 6.3911 7.0177 7.0177 10.0828 10.2005 10.4044 10.4044 13.5919 13.5919 16.8277 16.8277 21.6208 21.6208 k = 0.4636 0.2677 0.1893 ( 1038 PWs) bands (ev): -4.8998 -4.8998 3.1549 3.1935 3.8365 3.8365 4.0193 4.0193 5.2585 5.2585 6.2734 6.3861 6.9843 6.9843 10.0807 10.1759 10.3915 10.3915 13.6158 13.6158 16.8166 16.8166 21.6226 21.6226 k = 0.4727 0.2729 0.1930 ( 1038 PWs) bands (ev): -4.8958 -4.8958 3.1603 3.1894 3.8593 3.8593 4.0265 4.0265 5.2409 5.2409 6.2938 6.3790 6.9584 6.9584 10.0818 10.1537 10.3813 10.3813 13.6344 13.6344 16.8082 16.8082 21.6239 21.6239 k = 0.4818 0.2782 0.1967 ( 1044 PWs) bands (ev): -4.8929 -4.8929 3.1656 3.1850 3.8754 3.8754 4.0328 4.0328 5.2273 5.2273 6.3127 6.3698 6.9399 6.9399 10.0860 10.1342 10.3739 10.3739 13.6477 13.6477 16.8023 16.8023 21.6248 21.6248 k = 0.4909 0.2834 0.2004 ( 1056 PWs) bands (ev): -4.8912 -4.8912 3.1707 3.1804 3.8849 3.8849 4.0370 4.0370 5.2187 5.2187 6.3298 6.3584 6.9289 6.9289 10.0934 10.1176 10.3695 10.3695 13.6557 13.6557 16.7984 16.7984 21.6254 21.6254 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -4.8906 -4.8906 3.1757 3.1757 3.8881 3.8881 4.0386 4.0386 5.2158 5.2158 6.3451 6.3451 6.9252 6.9252 10.1040 10.1040 10.3681 10.3681 13.6583 13.6583 16.7973 16.7973 21.6255 21.6255 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -4.8906 -4.8906 3.1757 3.1757 3.8881 3.8881 4.0386 4.0386 5.2158 5.2158 6.3451 6.3451 6.9252 6.9252 10.1040 10.1040 10.3681 10.3681 13.6583 13.6583 16.7973 16.7973 21.6255 21.6255 k = 0.5032 0.2794 0.2094 ( 1056 PWs) bands (ev): -4.8921 -4.8885 3.1760 3.1760 3.8809 3.8958 4.0341 4.0438 5.2137 5.2180 6.3452 6.3452 6.9159 6.9340 10.1010 10.1012 10.3584 10.3748 13.6566 13.6680 16.7966 16.8002 21.6054 21.6335 k = 0.5064 0.2702 0.2146 ( 1048 PWs) bands (ev): -4.8930 -4.8859 3.1770 3.1771 3.8742 3.9039 4.0304 4.0497 5.2118 5.2205 6.3457 6.3457 6.9061 6.9423 10.0915 10.0933 10.3467 10.3781 13.6628 13.6856 16.7982 16.8053 21.5729 21.6290 k = 0.5096 0.2609 0.2198 ( 1046 PWs) bands (ev): -4.8933 -4.8828 3.1784 3.1788 3.8680 3.9123 4.0278 4.0561 5.2100 5.2232 6.3465 6.3465 6.8958 6.9503 10.0747 10.0806 10.3339 10.3772 13.6770 13.7106 16.8020 16.8126 21.5275 21.6105 k = 0.5128 0.2517 0.2251 ( 1044 PWs) bands (ev): -4.8931 -4.8791 3.1804 3.1812 3.8625 3.9208 4.0264 4.0631 5.2081 5.2263 6.3475 6.3476 6.8848 6.9579 10.0501 10.0635 10.3208 10.3721 13.6991 13.7429 16.8080 16.8221 21.4686 21.5764 k = 0.5160 0.2424 0.2303 ( 1040 PWs) bands (ev): -4.8923 -4.8748 3.1827 3.1843 3.8575 3.9292 4.0266 4.0707 5.2061 5.2297 6.3488 6.3489 6.8732 6.9654 10.0178 10.0423 10.3077 10.3628 13.7287 13.7820 16.8161 16.8336 21.3964 21.5248 k = 0.5192 0.2332 0.2355 ( 1042 PWs) bands (ev): -4.8910 -4.8701 3.1854 3.1881 3.8532 3.9373 4.0287 4.0788 5.2039 5.2335 6.3503 6.3506 6.8610 6.9728 9.9779 10.0171 10.2949 10.3493 13.7656 13.8276 16.8262 16.8470 21.3117 21.4545 k = 0.5224 0.2239 0.2408 ( 1042 PWs) bands (ev): -4.8891 -4.8649 3.1883 3.1926 3.8495 3.9448 4.0331 4.0876 5.2015 5.2376 6.3520 6.3525 6.8483 6.9801 9.9313 9.9881 10.2821 10.3320 13.8094 13.8791 16.8385 16.8624 21.2160 21.3664 k = 0.5256 0.2147 0.2460 ( 1040 PWs) bands (ev): -4.8867 -4.8592 3.1913 3.1977 3.8465 3.9515 4.0402 4.0969 5.1987 5.2419 6.3539 6.3546 6.8351 6.9875 9.8785 9.9553 10.2690 10.3113 13.8596 13.9361 16.8526 16.8795 21.1112 21.2627 k = 0.5288 0.2054 0.2512 ( 1038 PWs) bands (ev): -4.8838 -4.8530 3.1942 3.2033 3.8443 3.9577 4.0499 4.1069 5.1956 5.2466 6.3559 6.3568 6.8215 6.9951 9.8204 9.9188 10.2554 10.2875 13.9159 13.9982 16.8686 16.8983 20.9996 21.1469 k = 0.5321 0.1962 0.2565 ( 1037 PWs) bands (ev): -4.8805 -4.8464 3.1970 3.2095 3.8427 3.9634 4.0622 4.1176 5.1919 5.2515 6.3580 6.3590 6.8076 7.0031 9.7577 9.8787 10.2408 10.2609 13.9777 14.0649 16.8864 16.9187 20.8830 21.0223 k = 0.5353 0.1869 0.2617 ( 1037 PWs) bands (ev): -4.8766 -4.8395 3.1996 3.2161 3.8420 3.9692 4.0769 4.1291 5.1877 5.2565 6.3601 6.3611 6.7936 7.0114 9.6910 9.8352 10.2252 10.2319 14.0445 14.1357 16.9059 16.9405 20.7633 20.8917 k = 0.5385 0.1776 0.2669 ( 1039 PWs) bands (ev): -4.8724 -4.8322 3.2017 3.2231 3.8421 3.9755 4.0938 4.1413 5.1830 5.2617 6.3623 6.3629 6.7797 7.0203 9.6209 9.7885 10.2008 10.2084 14.1159 14.2102 16.9268 16.9635 20.6419 20.7575 k = 0.5417 0.1684 0.2722 ( 1033 PWs) bands (ev): -4.8677 -4.8245 3.2033 3.2303 3.8431 3.9827 4.1125 4.1543 5.1776 5.2669 6.3640 6.3643 6.7664 7.0297 9.5480 9.7387 10.1680 10.1902 14.1914 14.2880 16.9493 16.9877 20.5202 20.6215 k = 0.5449 0.1591 0.2774 ( 1035 PWs) bands (ev): -4.8626 -4.8166 3.2042 3.2376 3.8452 3.9909 4.1331 4.1682 5.1716 5.2720 6.3642 6.3662 6.7540 7.0398 9.4726 9.6861 10.1335 10.1706 14.2705 14.3687 16.9728 17.0125 20.3991 20.4851 k = 0.5481 0.1499 0.2826 ( 1033 PWs) bands (ev): -4.8571 -4.8084 3.2043 3.2449 3.8483 4.0006 4.1553 4.1828 5.1651 5.2771 6.3630 6.3679 6.7429 7.0507 9.3953 9.6311 10.0976 10.1496 14.3528 14.4518 16.9972 17.0378 20.2797 20.3493 k = 0.5513 0.1406 0.2879 ( 1033 PWs) bands (ev): -4.8514 -4.8000 3.2036 3.2521 3.8527 4.0120 4.1792 4.1983 5.1579 5.2819 6.3599 6.3693 6.7338 7.0623 9.3164 9.5738 10.0604 10.1270 14.4379 14.5371 17.0224 17.0634 20.1627 20.2152 k = 0.5545 0.1314 0.2931 ( 1033 PWs) bands (ev): -4.8453 -4.7914 3.2020 3.2590 3.8583 4.0251 4.2046 4.2146 5.1502 5.2865 6.3544 6.3706 6.7272 7.0748 9.2362 9.5146 10.0220 10.1030 14.5254 14.6241 17.0480 17.0887 20.0488 20.0834 k = 0.5577 0.1221 0.2983 ( 1031 PWs) bands (ev): -4.8390 -4.7827 3.1994 3.2655 3.8653 4.0401 4.2315 4.2316 5.1420 5.2908 6.3460 6.3715 6.7235 7.0880 9.1552 9.4540 9.9825 10.0775 14.6149 14.7126 17.0738 17.1136 19.9388 19.9548 k = 0.5609 0.1129 0.3036 ( 1037 PWs) bands (ev): -4.8325 -4.7739 3.1957 3.2713 3.8738 4.0569 4.2493 4.2599 5.1335 5.2948 6.3343 6.3721 6.7233 7.1018 9.0736 9.3921 9.9421 10.0505 14.7059 14.8021 17.0992 17.1373 19.8299 19.8333 k = 0.5641 0.1036 0.3088 ( 1037 PWs) bands (ev): -4.8258 -4.7650 3.1911 3.2765 3.8839 4.0757 4.2675 4.2897 5.1248 5.2983 6.3193 6.3726 6.7266 7.1163 8.9918 9.3295 9.9007 10.0221 14.7982 14.8924 17.1239 17.1595 19.7095 19.7332 k = 0.5673 0.0944 0.3140 ( 1036 PWs) bands (ev): -4.8190 -4.7561 3.1855 3.2809 3.8955 4.0965 4.2862 4.3209 5.1161 5.3014 6.3009 6.3727 6.7335 7.1312 8.9101 9.2665 9.8586 9.9924 14.8914 14.9831 17.1473 17.1796 19.5943 19.6390 k = 0.5705 0.0851 0.3193 ( 1034 PWs) bands (ev): -4.8120 -4.7473 3.1790 3.2843 3.9089 4.1190 4.3051 4.3534 5.1075 5.3041 6.2794 6.3728 6.7438 7.1463 8.8288 9.2036 9.8157 9.9615 14.9851 15.0740 17.1688 17.1967 19.4849 19.5515 k = 0.5737 0.0759 0.3245 ( 1034 PWs) bands (ev): -4.8050 -4.7385 3.1716 3.2867 3.9238 4.1432 4.3241 4.3873 5.0995 5.3064 6.2550 6.3727 6.7571 7.1613 8.7481 9.1411 9.7722 9.9293 15.0791 15.1648 17.1876 17.2102 19.3823 19.4715 k = 0.5769 0.0666 0.3297 ( 1032 PWs) bands (ev): -4.7980 -4.7299 3.1634 3.2881 3.9404 4.1690 4.3428 4.4224 5.0923 5.3084 6.2282 6.3726 6.7732 7.1760 8.6686 9.0795 9.7282 9.8960 15.1730 15.2552 17.2028 17.2194 19.2872 19.3996 k = 0.5801 0.0574 0.3350 ( 1036 PWs) bands (ev): -4.7910 -4.7215 3.1544 3.2883 3.9584 4.1962 4.3609 4.4585 5.0864 5.3100 6.1994 6.3726 6.7915 7.1899 8.5904 9.0193 9.6836 9.8616 15.2665 15.3450 17.2136 17.2234 19.2006 19.3365 k = 0.5833 0.0481 0.3402 ( 1040 PWs) bands (ev): -4.7840 -4.7132 3.1448 3.2875 3.9778 4.2244 4.3780 4.4957 5.0822 5.3113 6.1691 6.3727 6.8116 7.2027 8.5140 8.9611 9.6388 9.8262 15.3594 15.4338 17.2189 17.2215 19.1234 19.2829 k = 0.5865 0.0389 0.3454 ( 1036 PWs) bands (ev): -4.7771 -4.7052 3.1346 3.2855 3.9984 4.2536 4.3938 4.5338 5.0803 5.3124 6.1377 6.3732 6.8331 7.2138 8.4398 8.9054 9.5939 9.7901 15.4513 15.5216 17.2132 17.2177 19.0566 19.2393 k = 0.5897 0.0296 0.3507 ( 1038 PWs) bands (ev): -4.7704 -4.6975 3.1239 3.2825 4.0199 4.2834 4.4079 4.5724 5.0813 5.3134 6.1056 6.3740 6.8554 7.2228 8.3683 8.8529 9.5489 9.7533 15.5421 15.6080 17.1978 17.2091 19.0010 19.2058 k = 0.5929 0.0204 0.3559 ( 1040 PWs) bands (ev): -4.7639 -4.6902 3.1128 3.2784 4.0421 4.3134 4.4197 4.6115 5.0856 5.3144 6.0736 6.3754 6.8782 7.2289 8.2998 8.8042 9.5041 9.7158 15.6314 15.6930 17.1751 17.1922 18.9571 19.1826 k = 0.5962 0.0111 0.3611 ( 1040 PWs) bands (ev): -4.7576 -4.6832 3.1013 3.2734 4.0646 4.3433 4.4290 4.6507 5.0938 5.3154 6.0420 6.3773 6.9009 7.2318 8.2350 8.7598 9.4595 9.6780 15.7191 15.7762 17.1452 17.1667 18.9253 19.1693 k = 0.5994 0.0019 0.3664 ( 1040 PWs) bands (ev): -4.7515 -4.6767 3.0895 3.2674 4.0872 4.3727 4.4357 4.6896 5.1063 5.3166 6.0117 6.3800 6.9228 7.2307 8.1746 8.7206 9.4155 9.6399 15.8049 15.8576 17.1082 17.1324 18.9055 19.1656 k = 0.6026-0.0074 0.3716 ( 1039 PWs) bands (ev): -4.7457 -4.6706 3.0775 3.2604 4.1092 4.4012 4.4397 4.7277 5.1234 5.3179 5.9834 6.3835 6.9435 7.2252 8.1191 8.6869 9.3722 9.6016 15.8886 15.9370 17.0646 17.0897 18.8971 19.1707 k = 0.6058-0.0167 0.3768 ( 1041 PWs) bands (ev): -4.7403 -4.6650 3.0654 3.2526 4.1303 4.4284 4.4412 4.7645 5.1453 5.3194 5.9580 6.3878 6.9622 7.2150 8.0693 8.6592 9.3299 9.5634 15.9699 16.0142 17.0150 17.0391 18.8993 19.1836 k = 0.6090-0.0259 0.3821 ( 1039 PWs) bands (ev): -4.7353 -4.6600 3.0531 3.2439 4.1499 4.4406 4.4538 4.7994 5.1718 5.3210 5.9365 6.3930 6.9784 7.1999 8.0260 8.6378 9.2888 9.5255 16.0487 16.0889 16.9600 16.9816 18.9110 19.2035 k = 0.6122-0.0352 0.3873 ( 1035 PWs) bands (ev): -4.7306 -4.6555 3.0407 3.2344 4.1673 4.4387 4.4769 4.8315 5.2027 5.3226 5.9202 6.3991 6.9914 7.1798 7.9900 8.6229 9.2492 9.4880 16.1245 16.1609 16.9008 16.9185 18.9311 19.2293 k = 0.6154-0.0444 0.3925 ( 1037 PWs) bands (ev): -4.7264 -4.6517 3.0282 3.2241 4.1817 4.4363 4.4974 4.8602 5.2377 5.3239 5.9102 6.4062 7.0008 7.1549 7.9618 8.6141 9.2114 9.4511 16.1966 16.2294 16.8383 16.8511 18.9582 19.2599 k = 0.6186-0.0537 0.3978 ( 1037 PWs) bands (ev): -4.7227 -4.6484 3.0157 3.2129 4.1925 4.4343 4.5146 4.8847 5.2763 5.3248 5.9075 6.4141 7.0063 7.1258 7.9420 8.6113 9.1757 9.4150 16.2635 16.2932 16.7746 16.7818 18.9912 19.2944 k = 0.6218-0.0629 0.4030 ( 1033 PWs) bands (ev): -4.7195 -4.6459 3.0031 3.2010 4.1989 4.4335 4.5284 4.9043 5.3182 5.3253 5.9129 6.4227 7.0082 7.0932 7.9306 8.6140 9.1427 9.3801 16.3220 16.3491 16.7131 16.7145 19.0289 19.3321 k = 0.6250-0.0722 0.4082 ( 1021 PWs) bands (ev): -4.7168 -4.6440 2.9906 3.1883 4.2008 4.4346 4.5383 4.9184 5.3256 5.3629 5.9268 6.4317 7.0068 7.0580 7.9277 8.6214 9.1127 9.3464 16.3636 16.3891 16.6585 16.6626 19.0705 19.3720 k = 0.6250-0.0722 0.4082 ( 1021 PWs) bands (ev): -4.7168 -4.6440 2.9906 3.1883 4.2008 4.4346 4.5383 4.9184 5.3256 5.3629 5.9268 6.4317 7.0068 7.0580 7.9277 8.6214 9.1127 9.3464 16.3636 16.3891 16.6585 16.6626 19.0705 19.3720 k = 0.6196-0.0690 0.4171 ( 1032 PWs) bands (ev): -4.7168 -4.6439 2.9913 3.1896 4.1988 4.4335 4.5389 4.9156 5.3162 5.3763 5.9284 6.4318 7.0072 7.0586 7.9237 8.6191 9.1057 9.3540 16.3645 16.3898 16.6596 16.6665 19.0704 19.3725 k = 0.6141-0.0659 0.4260 ( 1032 PWs) bands (ev): -4.7167 -4.6436 2.9936 3.1936 4.1929 4.4306 4.5404 4.9072 5.3023 5.4026 5.9331 6.4321 7.0084 7.0603 7.9122 8.6119 9.0879 9.3739 16.3675 16.3920 16.6646 16.6763 19.0702 19.3742 k = 0.6087-0.0628 0.4349 ( 1032 PWs) bands (ev): -4.7164 -4.6431 2.9972 3.2003 4.1835 4.4261 4.5425 4.8937 5.2918 5.4333 5.9408 6.4325 7.0103 7.0632 7.8935 8.5988 9.0651 9.4011 16.3724 16.3958 16.6745 16.6911 19.0699 19.3771 k = 0.6033-0.0596 0.4437 ( 1033 PWs) bands (ev): -4.7161 -4.6424 3.0023 3.2096 4.1708 4.4204 4.5442 4.8756 5.2858 5.4667 5.9517 6.4330 7.0130 7.0672 7.8680 8.5788 9.0422 9.4314 16.3791 16.4009 16.6893 16.7106 19.0695 19.3813 k = 0.5978-0.0565 0.4526 ( 1035 PWs) bands (ev): -4.7157 -4.6415 3.0087 3.2216 4.1553 4.4140 4.5449 4.8537 5.2844 5.5019 5.9655 6.4336 7.0163 7.0724 7.8364 8.5507 9.0225 9.4624 16.3872 16.4073 16.7090 16.7345 19.0692 19.3869 k = 0.5924-0.0533 0.4615 ( 1035 PWs) bands (ev): -4.7153 -4.6404 3.0163 3.2361 4.1376 4.4073 4.5440 4.8290 5.2869 5.5384 5.9821 6.4344 7.0203 7.0788 7.7996 8.5141 9.0076 9.4927 16.3967 16.4149 16.7335 16.7625 19.0688 19.3940 k = 0.5870-0.0502 0.4704 ( 1035 PWs) bands (ev): -4.7147 -4.6393 3.0251 3.2531 4.1181 4.4004 4.5408 4.8026 5.2929 5.5757 6.0015 6.4352 7.0249 7.0862 7.7583 8.4694 8.9977 9.5216 16.4073 16.4235 16.7625 16.7944 19.0686 19.4028 k = 0.5815-0.0471 0.4792 ( 1037 PWs) bands (ev): -4.7141 -4.6379 3.0349 3.2727 4.0973 4.3935 4.5347 4.7754 5.3014 5.6135 6.0232 6.4363 7.0300 7.0943 7.7134 8.4174 8.9924 9.5485 16.4188 16.4332 16.7956 16.8297 19.0684 19.4134 k = 0.5761-0.0439 0.4881 ( 1037 PWs) bands (ev): -4.7134 -4.6365 3.0455 3.2947 4.0756 4.3868 4.5255 4.7484 5.3120 5.6517 6.0472 6.4376 7.0358 7.1030 7.6659 8.3596 8.9906 9.5731 16.4311 16.4438 16.8322 16.8680 19.0686 19.4262 k = 0.5707-0.0408 0.4970 ( 1037 PWs) bands (ev): -4.7127 -4.6350 3.0569 3.3190 4.0533 4.3804 4.5128 4.7224 5.3241 5.6900 6.0728 6.4394 7.0421 7.1118 7.6167 8.2971 8.9912 9.5953 16.4441 16.4553 16.8712 16.9090 19.0692 19.4414 k = 0.5652-0.0377 0.5059 ( 1041 PWs) bands (ev): -4.7119 -4.6334 3.0687 3.3455 4.0309 4.3742 4.4968 4.6979 5.3370 5.7281 6.0997 6.4418 7.0489 7.1199 7.5674 8.2310 8.9935 9.6150 16.4575 16.4676 16.9117 16.9523 19.0704 19.4592 k = 0.5598-0.0345 0.5147 ( 1039 PWs) bands (ev): -4.7111 -4.6317 3.0809 3.3742 4.0085 4.3678 4.4782 4.6753 5.3505 5.7659 6.1271 6.4454 7.0560 7.1264 7.5197 8.1624 8.9969 9.6324 16.4713 16.4808 16.9525 16.9978 19.0723 19.4800 k = 0.5543-0.0314 0.5236 ( 1039 PWs) bands (ev): -4.7102 -4.6301 3.0931 3.4047 3.9865 4.3605 4.4584 4.6544 5.3640 5.8030 6.1542 6.4506 7.0625 7.1302 7.4760 8.0922 9.0006 9.6474 16.4854 16.4945 16.9924 17.0448 19.0751 19.5040 k = 0.5489-0.0282 0.5325 ( 1033 PWs) bands (ev): -4.7094 -4.6285 3.1052 3.4368 3.9651 4.3507 4.4398 4.6350 5.3774 5.8391 6.1800 6.4584 7.0664 7.1308 7.4394 8.0211 9.0044 9.6601 16.4997 16.5087 17.0303 17.0925 19.0789 19.5314 k = 0.5435-0.0251 0.5414 ( 1037 PWs) bands (ev): -4.7086 -4.6269 3.1168 3.4703 3.9446 4.3363 4.4256 4.6166 5.3904 5.8737 6.2034 6.4694 7.0630 7.1307 7.4128 7.9497 9.0080 9.6707 16.5140 16.5231 17.0655 17.1398 19.0840 19.5623 k = 0.5380-0.0220 0.5502 ( 1041 PWs) bands (ev): -4.7078 -4.6254 3.1278 3.5046 3.9252 4.3163 4.4177 4.5990 5.4026 5.9065 6.2233 6.4845 7.0460 7.1348 7.3980 7.8787 9.0112 9.6794 16.5282 16.5376 17.0972 17.1853 19.0904 19.5966 k = 0.5326-0.0188 0.5591 ( 1042 PWs) bands (ev): -4.7070 -4.6239 3.1379 3.5391 3.9073 4.2919 4.4158 4.5819 5.4139 5.9368 6.2392 6.5042 7.0157 7.1446 7.3941 7.8088 9.0138 9.6862 16.5422 16.5518 17.1250 17.2277 19.0981 19.6336 k = 0.5272-0.0157 0.5680 ( 1042 PWs) bands (ev): -4.7063 -4.6227 3.1469 3.5729 3.8914 4.2657 4.4182 4.5651 5.4241 5.9640 6.2509 6.5280 6.9768 7.1583 7.3988 7.7408 9.0160 9.6915 16.5556 16.5655 17.1483 17.2657 19.1071 19.6714 k = 0.5217-0.0126 0.5769 ( 1042 PWs) bands (ev): -4.7057 -4.6215 3.1546 3.6047 3.8779 4.2397 4.4239 4.5488 5.4330 5.9874 6.2591 6.5549 6.9345 7.1742 7.4095 7.6757 9.0176 9.6953 16.5681 16.5782 17.1669 17.2980 19.1168 19.7032 k = 0.5163-0.0094 0.5857 ( 1042 PWs) bands (ev): -4.7051 -4.6206 3.1607 3.6326 3.8676 4.2159 4.4318 4.5331 5.4404 6.0062 6.2645 6.5828 6.8931 7.1910 7.4242 7.6148 9.0188 9.6980 16.5791 16.5894 17.1807 17.3236 19.1265 19.7128 k = 0.5109-0.0063 0.5946 ( 1040 PWs) bands (ev): -4.7047 -4.6199 3.1652 3.6543 3.8611 4.1962 4.4409 4.5187 5.4460 6.0199 6.2680 6.6085 6.8571 7.2069 7.4414 7.5606 9.0194 9.6996 16.5882 16.5985 17.1899 17.3417 19.1350 19.6958 k = 0.5054-0.0031 0.6035 ( 1039 PWs) bands (ev): -4.7045 -4.6195 3.1680 3.6678 3.8584 4.1828 4.4493 4.5073 5.4496 6.0280 6.2700 6.6273 6.8322 7.2193 7.4595 7.5170 9.0198 9.7004 16.5943 16.6046 17.1948 17.3522 19.1407 19.6765 k = 0.5000 0.0000 0.6124 ( 1036 PWs) bands (ev): -4.7044 -4.6193 3.1689 3.6722 3.8581 4.1780 4.4531 4.5024 5.4508 6.0306 6.2708 6.6340 6.8235 7.2243 7.4710 7.4960 9.0199 9.7007 16.5967 16.6070 17.1962 17.3555 19.1427 19.6691 k = 0.5000 0.0000 0.6124 ( 1036 PWs) bands (ev): -4.7044 -4.6193 3.1689 3.6722 3.8581 4.1780 4.4531 4.5024 5.4508 6.0306 6.2708 6.6340 6.8235 7.2243 7.4710 7.4960 9.0199 9.7007 16.5967 16.6070 17.1962 17.3555 19.1427 19.6691 k = 0.5000 0.0064 0.6033 ( 1038 PWs) bands (ev): -4.7046 -4.6196 3.1691 3.6712 3.8561 4.1801 4.4454 4.5113 5.4488 6.0256 6.2678 6.6223 6.8401 7.2227 7.4525 7.5228 9.0211 9.7018 16.5910 16.6013 17.1996 17.3593 19.1276 19.6827 k = 0.5000 0.0128 0.5942 ( 1040 PWs) bands (ev): -4.7054 -4.6205 3.1698 3.6679 3.8504 4.1855 4.4313 4.5293 5.4425 6.0112 6.2585 6.5958 6.8812 7.2176 7.4331 7.5670 9.0249 9.7053 16.5746 16.5849 17.2094 17.3702 19.0875 19.7060 k = 0.5000 0.0192 0.5852 ( 1042 PWs) bands (ev): -4.7067 -4.6219 3.1709 3.6621 3.8424 4.1918 4.4193 4.5493 5.4317 5.9896 6.2424 6.5662 6.9353 7.2087 7.4207 7.6200 9.0313 9.7111 16.5484 16.5583 17.2247 17.3870 19.0331 19.6790 k = 0.5000 0.0257 0.5761 ( 1042 PWs) bands (ev): -4.7085 -4.6239 3.1724 3.6536 3.8338 4.1956 4.4137 4.5688 5.4157 5.9636 6.2192 6.5392 6.9956 7.1958 7.4155 7.6809 9.0402 9.7191 16.5135 16.5230 17.2442 17.4081 18.9731 19.6082 k = 0.5000 0.0321 0.5670 ( 1042 PWs) bands (ev): -4.7108 -4.6265 3.1744 3.6420 3.8260 4.1939 4.4171 4.5868 5.3938 5.9359 6.1896 6.5171 7.0576 7.1800 7.4175 7.7486 9.0516 9.7292 16.4708 16.4803 17.2663 17.4315 18.9133 19.5302 k = 0.5000 0.0385 0.5579 ( 1042 PWs) bands (ev): -4.7136 -4.6295 3.1767 3.6275 3.8199 4.1855 4.4301 4.6026 5.3658 5.9083 6.1555 6.5002 7.1124 7.1666 7.4276 7.8221 9.0654 9.7413 16.4209 16.4317 17.2898 17.4555 18.8574 19.4543 k = 0.5000 0.0449 0.5489 ( 1038 PWs) bands (ev): -4.7168 -4.6332 3.1794 3.6104 3.8160 4.1713 4.4514 4.6156 5.3314 5.8816 6.1197 6.4877 7.1232 7.1879 7.4488 7.9003 9.0818 9.7554 16.3646 16.3783 17.3135 17.4780 18.8084 19.3836 k = 0.5000 0.0513 0.5398 ( 1038 PWs) bands (ev): -4.7205 -4.6373 3.1824 3.5911 3.8144 4.1531 4.4788 4.6254 5.2910 5.8555 6.0858 6.4787 7.1028 7.2261 7.4853 7.9824 9.1005 9.7711 16.3025 16.3204 17.3362 17.4974 18.7685 19.3197 k = 0.5000 0.0577 0.5307 ( 1040 PWs) bands (ev): -4.7247 -4.6420 3.1857 3.5703 3.8147 4.1326 4.5102 4.6316 5.2452 5.8283 6.0573 6.4722 7.0776 7.2521 7.5389 8.0674 9.1215 9.7884 16.2354 16.2584 17.3571 17.5121 18.7395 19.2638 k = 0.5000 0.0642 0.5217 ( 1038 PWs) bands (ev): -4.7292 -4.6471 3.1892 3.5486 3.8167 4.1110 4.5443 4.6340 5.1952 5.7986 6.0368 6.4676 7.0507 7.2656 7.6066 8.1545 9.1448 9.8072 16.1639 16.1925 17.3752 17.5208 18.7229 19.2171 k = 0.5000 0.0706 0.5126 ( 1044 PWs) bands (ev): -4.7341 -4.6527 3.1929 3.5266 3.8200 4.0890 4.5798 4.6324 5.1419 5.7656 6.0256 6.4644 7.0229 7.2701 7.6837 8.2431 9.1703 9.8271 16.0883 16.1229 17.3898 17.5226 18.7198 19.1803 k = 0.5000 0.0770 0.5035 ( 1040 PWs) bands (ev): -4.7394 -4.6588 3.1967 3.5045 3.8244 4.0673 4.6145 4.6283 5.0865 5.7300 6.0233 6.4621 6.9947 7.2689 7.7666 8.3326 9.1979 9.8482 16.0091 16.0500 17.4004 17.5176 18.7304 19.1543 k = 0.5000 0.0834 0.4944 ( 1040 PWs) bands (ev): -4.7450 -4.6653 3.2006 3.4828 3.8296 4.0463 4.6147 4.6546 5.0300 5.6930 6.0284 6.4606 6.9663 7.2637 7.8532 8.4226 9.2276 9.8702 15.9266 15.9738 17.4063 17.5057 18.7543 19.1396 k = 0.5000 0.0898 0.4854 ( 1038 PWs) bands (ev): -4.7510 -4.6721 3.2046 3.4615 3.8355 4.0261 4.6006 4.6908 4.9732 5.6561 6.0393 6.4596 6.9380 7.2557 7.9420 8.5124 9.2593 9.8929 15.8412 15.8947 17.4075 17.4879 18.7908 19.1364 k = 0.5000 0.0962 0.4763 ( 1042 PWs) bands (ev): -4.7571 -4.6793 3.2085 3.4409 3.8417 4.0072 4.5823 4.7260 4.9174 5.6202 6.0546 6.4589 6.9102 7.2458 8.0323 8.6018 9.2929 9.9161 15.7531 15.8127 17.4038 17.4651 18.8387 19.1449 k = 0.5000 0.1026 0.4672 ( 1040 PWs) bands (ev): -4.7636 -4.6869 3.2122 3.4212 3.8479 3.9898 4.5603 4.7572 4.8657 5.5861 6.0732 6.4585 6.8830 7.2342 8.1236 8.6904 9.3283 9.9398 15.6628 15.7282 17.3954 17.4385 18.8968 19.1649 k = 0.5000 0.1091 0.4581 ( 1036 PWs) bands (ev): -4.7702 -4.6948 3.2158 3.4023 3.8540 3.9741 4.5351 4.7672 4.8353 5.5540 6.0941 6.4583 6.8568 7.2216 8.2154 8.7779 9.3655 9.9637 15.5706 15.6416 17.3828 17.4090 18.9639 19.1961 k = 0.5000 0.1155 0.4491 ( 1042 PWs) bands (ev): -4.7770 -4.7029 3.2191 3.3844 3.8595 3.9606 4.5071 4.7315 4.8508 5.5241 6.1166 6.4580 6.8319 7.2081 8.3075 8.8638 9.4043 9.9877 15.4768 15.5529 17.3662 17.3776 19.0387 19.2380 k = 0.5000 0.1219 0.4400 ( 1038 PWs) bands (ev): -4.7839 -4.7113 3.2222 3.3674 3.8637 3.9497 4.4770 4.6824 4.8802 5.4964 6.1400 6.4575 6.8085 7.1940 8.3996 8.9480 9.4448 10.0116 15.3818 15.4627 17.3450 17.3465 19.1203 19.2903 k = 0.5000 0.1283 0.4309 ( 1038 PWs) bands (ev): -4.7908 -4.7199 3.2248 3.3514 3.8661 3.9421 4.4451 4.6322 4.9111 5.4709 6.1636 6.4568 6.7872 7.1796 8.4916 9.0300 9.4868 10.0354 15.2859 15.3711 17.3117 17.3238 19.2076 19.3525 k = 0.5000 0.1347 0.4219 ( 1038 PWs) bands (ev): -4.7979 -4.7286 3.2270 3.3364 3.8660 3.9381 4.4122 4.5830 4.9413 5.4473 6.1869 6.4556 6.7681 7.1650 8.5833 9.1097 9.5303 10.0587 15.1895 15.2786 17.2782 17.2990 19.2997 19.4242 k = 0.5000 0.1411 0.4128 ( 1042 PWs) bands (ev): -4.8049 -4.7375 3.2286 3.3223 3.8637 3.9376 4.3786 4.5356 4.9703 5.4256 6.2095 6.4538 6.7518 7.1505 8.6744 9.1868 9.5752 10.0816 15.0930 15.1855 17.2447 17.2725 19.3955 19.5052 k = 0.5000 0.1475 0.4037 ( 1042 PWs) bands (ev): -4.8120 -4.7464 3.2298 3.3092 3.8598 3.9398 4.3449 4.4901 4.9978 5.4056 6.2310 6.4512 6.7387 7.1361 8.7651 9.2610 9.6215 10.1040 14.9966 15.0920 17.2115 17.2448 19.4943 19.5954 k = 0.5000 0.1540 0.3946 ( 1038 PWs) bands (ev): -4.8189 -4.7554 3.2303 3.2969 3.8551 3.9437 4.3116 4.4467 5.0237 5.3871 6.2509 6.4475 6.7290 7.1220 8.8550 9.3322 9.6691 10.1257 14.9007 14.9985 17.1789 17.2162 19.5955 19.6941 k = 0.5000 0.1604 0.3856 ( 1038 PWs) bands (ev): -4.8258 -4.7644 3.2303 3.2855 3.8505 3.9483 4.2790 4.4056 5.0477 5.3700 6.2689 6.4428 6.7229 7.1083 8.9440 9.4001 9.7176 10.1466 14.8057 14.9054 17.1469 17.1870 19.6992 19.8006 k = 0.5000 0.1668 0.3765 ( 1040 PWs) bands (ev): -4.8325 -4.7734 3.2296 3.2749 3.8463 3.9531 4.2476 4.3669 5.0698 5.3541 6.2850 6.4369 6.7206 7.0950 9.0320 9.4647 9.7671 10.1666 14.7118 14.8129 17.1157 17.1577 19.8055 19.9136 k = 0.5000 0.1732 0.3674 ( 1036 PWs) bands (ev): -4.8390 -4.7823 3.2283 3.2650 3.8427 3.9579 4.2176 4.3305 5.0901 5.3393 6.2989 6.4302 6.7218 7.0824 9.1190 9.5259 9.8171 10.1857 14.6194 14.7215 17.0854 17.1284 19.9147 20.0321 k = 0.5000 0.1796 0.3584 ( 1036 PWs) bands (ev): -4.8453 -4.7911 3.2265 3.2558 3.8398 3.9621 4.1893 4.2966 5.1084 5.3257 6.3107 6.4226 6.7263 7.0703 9.2045 9.5838 9.8673 10.2038 14.5289 14.6313 17.0561 17.0994 20.0270 20.1548 k = 0.5000 0.1860 0.3493 ( 1034 PWs) bands (ev): -4.8513 -4.7998 3.2241 3.2472 3.8378 3.9657 4.1629 4.2652 5.1248 5.3130 6.3205 6.4146 6.7335 7.0589 9.2886 9.6383 9.9173 10.2210 14.4406 14.5428 17.0279 17.0709 20.1423 20.2810 k = 0.5000 0.1925 0.3402 ( 1034 PWs) bands (ev): -4.8571 -4.8082 3.2211 3.2391 3.8364 3.9683 4.1387 4.2363 5.1393 5.3013 6.3285 6.4064 6.7430 7.0481 9.3709 9.6897 9.9666 10.2371 14.3548 14.4563 17.0009 17.0431 20.2603 20.4096 k = 0.5000 0.1989 0.3311 ( 1034 PWs) bands (ev): -4.8625 -4.8164 3.2178 3.2316 3.8359 3.9700 4.1167 4.2098 5.1521 5.2905 6.3347 6.3983 6.7542 7.0379 9.4512 9.7381 10.0146 10.2522 14.2720 14.3721 16.9752 17.0161 20.3806 20.5399 k = 0.5000 0.2053 0.3221 ( 1030 PWs) bands (ev): -4.8676 -4.8244 3.2141 3.2246 3.8360 3.9704 4.0971 4.1859 5.1631 5.2807 6.3395 6.3905 6.7667 7.0284 9.5292 9.7835 10.0609 10.2664 14.1925 14.2907 16.9509 16.9901 20.5026 20.6709 k = 0.5000 0.2117 0.3130 ( 1028 PWs) bands (ev): -4.8723 -4.8321 3.2102 3.2179 3.8368 3.9696 4.0800 4.1644 5.1725 5.2717 6.3431 6.3832 6.7800 7.0194 9.6045 9.8261 10.1049 10.2798 14.1167 14.2122 16.9280 16.9652 20.6254 20.8013 k = 0.5000 0.2181 0.3039 ( 1026 PWs) bands (ev): -4.8766 -4.8394 3.2060 3.2117 3.8382 3.9674 4.0654 4.1453 5.1805 5.2635 6.3455 6.3764 6.7937 7.0109 9.6769 9.8659 10.1458 10.2925 14.0451 14.1372 16.9066 16.9417 20.7482 20.9297 k = 0.5000 0.2245 0.2948 ( 1030 PWs) bands (ev): -4.8804 -4.8464 3.2018 3.2060 3.8401 3.9638 4.0532 4.1284 5.1871 5.2561 6.3472 6.3703 6.8077 7.0027 9.7456 9.9029 10.1832 10.3048 13.9782 14.0659 16.8869 16.9195 20.8697 21.0542 k = 0.5000 0.2309 0.2858 ( 1028 PWs) bands (ev): -4.8838 -4.8529 3.1977 3.2006 3.8426 3.9589 4.0435 4.1137 5.1925 5.2496 6.3481 6.3649 6.8215 6.9950 9.8104 9.9373 10.2165 10.3170 13.9163 13.9990 16.8690 16.8989 20.9885 21.1726 k = 0.5000 0.2374 0.2767 ( 1034 PWs) bands (ev): -4.8867 -4.8591 3.1937 3.1956 3.8455 3.9527 4.0360 4.1009 5.1969 5.2437 6.3484 6.3602 6.8351 6.9874 9.8703 9.9687 10.2450 10.3293 13.8599 13.9367 16.8529 16.8799 21.1025 21.2819 k = 0.5000 0.2438 0.2676 ( 1040 PWs) bands (ev): -4.8891 -4.8648 3.1899 3.1912 3.8489 3.9456 4.0308 4.0897 5.2005 5.2385 6.3483 6.3562 6.8483 6.9801 9.9249 9.9974 10.2689 10.3418 13.8096 13.8794 16.8385 16.8625 21.2097 21.3793 k = 0.5000 0.2502 0.2586 ( 1040 PWs) bands (ev): -4.8910 -4.8701 3.1864 3.1872 3.8529 3.9377 4.0275 4.0799 5.2034 5.2340 6.3480 6.3529 6.8610 6.9728 9.9733 10.0232 10.2886 10.3539 13.7658 13.8278 16.8263 16.8471 21.3077 21.4620 k = 0.5000 0.2566 0.2495 ( 1038 PWs) bands (ev): -4.8923 -4.8748 3.1833 3.1838 3.8574 3.9294 4.0261 4.0712 5.2059 5.2299 6.3474 6.3503 6.8732 6.9654 10.0147 10.0460 10.3052 10.3646 13.7288 13.7822 16.8161 16.8336 21.3942 21.5284 k = 0.5000 0.2630 0.2404 ( 1038 PWs) bands (ev): -4.8931 -4.8790 3.1807 3.1809 3.8624 3.9209 4.0263 4.0633 5.2080 5.2264 6.3468 6.3483 6.8848 6.9580 10.0484 10.0655 10.3200 10.3728 13.6992 13.7430 16.8081 16.8222 21.4677 21.5777 k = 0.5000 0.2694 0.2313 ( 1044 PWs) bands (ev): -4.8933 -4.8827 3.1786 3.1787 3.8680 3.9123 4.0278 4.0562 5.2099 5.2233 6.3462 6.3468 6.8957 6.9503 10.0739 10.0815 10.3337 10.3774 13.6771 13.7107 16.8020 16.8127 21.5272 21.6108 k = 0.5000 0.2758 0.2223 ( 1048 PWs) bands (ev): -4.8930 -4.8859 3.1770 3.1770 3.8742 3.9039 4.0304 4.0497 5.2118 5.2205 6.3456 6.3458 6.9061 6.9423 10.0913 10.0936 10.3467 10.3781 13.6628 13.6856 16.7982 16.8053 21.5729 21.6290 k = 0.5000 0.2823 0.2132 ( 1056 PWs) bands (ev): -4.8921 -4.8885 3.1760 3.1760 3.8808 3.8958 4.0341 4.0438 5.2137 5.2180 6.3452 6.3453 6.9159 6.9340 10.1009 10.1012 10.3584 10.3748 13.6566 13.6681 16.7966 16.8002 21.6054 21.6335 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -4.8906 -4.8906 3.1757 3.1757 3.8881 3.8881 4.0386 4.0386 5.2158 5.2158 6.3451 6.3451 6.9252 6.9252 10.1040 10.1040 10.3681 10.3681 13.6583 13.6583 16.7973 16.7973 21.6255 21.6255 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -4.8906 -4.8906 3.1757 3.1757 3.8881 3.8881 4.0386 4.0386 5.2158 5.2158 6.3451 6.3451 6.9252 6.9252 10.1040 10.1040 10.3681 10.3681 13.6583 13.6583 16.7973 16.7973 21.6255 21.6255 k = 0.4968 0.2868 0.2146 ( 1056 PWs) bands (ev): -4.8921 -4.8885 3.1760 3.1760 3.8809 3.8958 4.0341 4.0438 5.2137 5.2180 6.3452 6.3452 6.9159 6.9340 10.1010 10.1012 10.3584 10.3748 13.6566 13.6680 16.7966 16.8002 21.6054 21.6335 k = 0.4936 0.2850 0.2251 ( 1048 PWs) bands (ev): -4.8930 -4.8859 3.1770 3.1771 3.8742 3.9039 4.0304 4.0497 5.2118 5.2205 6.3457 6.3457 6.9061 6.9423 10.0915 10.0933 10.3467 10.3781 13.6628 13.6856 16.7982 16.8053 21.5729 21.6290 k = 0.4904 0.2831 0.2355 ( 1046 PWs) bands (ev): -4.8933 -4.8828 3.1784 3.1788 3.8680 3.9123 4.0278 4.0561 5.2100 5.2232 6.3465 6.3465 6.8958 6.9503 10.0747 10.0806 10.3339 10.3772 13.6770 13.7106 16.8020 16.8126 21.5275 21.6105 k = 0.4872 0.2813 0.2460 ( 1044 PWs) bands (ev): -4.8931 -4.8791 3.1804 3.1812 3.8625 3.9208 4.0264 4.0631 5.2081 5.2263 6.3475 6.3476 6.8848 6.9579 10.0501 10.0635 10.3208 10.3721 13.6991 13.7429 16.8080 16.8221 21.4686 21.5764 k = 0.4840 0.2794 0.2565 ( 1040 PWs) bands (ev): -4.8923 -4.8748 3.1827 3.1843 3.8575 3.9292 4.0266 4.0707 5.2061 5.2297 6.3488 6.3489 6.8732 6.9654 10.0178 10.0423 10.3077 10.3628 13.7287 13.7820 16.8161 16.8336 21.3964 21.5248 k = 0.4808 0.2776 0.2669 ( 1042 PWs) bands (ev): -4.8910 -4.8701 3.1854 3.1881 3.8532 3.9373 4.0287 4.0788 5.2039 5.2335 6.3503 6.3506 6.8610 6.9728 9.9779 10.0171 10.2949 10.3493 13.7656 13.8276 16.8262 16.8470 21.3117 21.4545 k = 0.4776 0.2757 0.2774 ( 1042 PWs) bands (ev): -4.8891 -4.8649 3.1883 3.1926 3.8495 3.9448 4.0331 4.0876 5.2015 5.2376 6.3520 6.3525 6.8483 6.9801 9.9313 9.9881 10.2821 10.3320 13.8094 13.8791 16.8385 16.8624 21.2160 21.3664 k = 0.4744 0.2739 0.2879 ( 1040 PWs) bands (ev): -4.8867 -4.8592 3.1913 3.1977 3.8465 3.9515 4.0402 4.0969 5.1987 5.2419 6.3539 6.3546 6.8351 6.9875 9.8785 9.9553 10.2690 10.3113 13.8596 13.9361 16.8526 16.8795 21.1112 21.2627 k = 0.4712 0.2720 0.2983 ( 1038 PWs) bands (ev): -4.8838 -4.8530 3.1942 3.2033 3.8443 3.9577 4.0499 4.1069 5.1956 5.2466 6.3559 6.3568 6.8215 6.9951 9.8204 9.9188 10.2554 10.2875 13.9159 13.9982 16.8686 16.8983 20.9996 21.1469 k = 0.4679 0.2702 0.3088 ( 1037 PWs) bands (ev): -4.8805 -4.8464 3.1970 3.2095 3.8427 3.9634 4.0622 4.1176 5.1919 5.2515 6.3580 6.3590 6.8076 7.0031 9.7577 9.8787 10.2408 10.2609 13.9777 14.0649 16.8864 16.9187 20.8830 21.0223 k = 0.4647 0.2683 0.3193 ( 1037 PWs) bands (ev): -4.8766 -4.8395 3.1996 3.2161 3.8420 3.9692 4.0769 4.1291 5.1877 5.2565 6.3601 6.3611 6.7936 7.0114 9.6910 9.8352 10.2252 10.2319 14.0445 14.1357 16.9059 16.9405 20.7633 20.8917 k = 0.4615 0.2665 0.3297 ( 1039 PWs) bands (ev): -4.8724 -4.8322 3.2017 3.2231 3.8421 3.9755 4.0938 4.1413 5.1830 5.2617 6.3623 6.3629 6.7797 7.0203 9.6209 9.7885 10.2008 10.2084 14.1159 14.2102 16.9268 16.9635 20.6419 20.7575 k = 0.4583 0.2646 0.3402 ( 1033 PWs) bands (ev): -4.8677 -4.8245 3.2033 3.2303 3.8431 3.9827 4.1125 4.1543 5.1776 5.2669 6.3640 6.3643 6.7664 7.0297 9.5480 9.7387 10.1680 10.1902 14.1914 14.2880 16.9493 16.9877 20.5202 20.6215 k = 0.4551 0.2628 0.3507 ( 1035 PWs) bands (ev): -4.8626 -4.8166 3.2042 3.2376 3.8452 3.9909 4.1331 4.1682 5.1716 5.2720 6.3642 6.3662 6.7540 7.0398 9.4726 9.6861 10.1335 10.1706 14.2705 14.3687 16.9728 17.0125 20.3991 20.4851 k = 0.4519 0.2609 0.3611 ( 1033 PWs) bands (ev): -4.8571 -4.8084 3.2043 3.2449 3.8483 4.0006 4.1553 4.1828 5.1651 5.2771 6.3630 6.3679 6.7429 7.0507 9.3953 9.6311 10.0976 10.1496 14.3528 14.4518 16.9972 17.0378 20.2797 20.3493 k = 0.4487 0.2591 0.3716 ( 1033 PWs) bands (ev): -4.8514 -4.8000 3.2036 3.2521 3.8527 4.0120 4.1792 4.1983 5.1579 5.2819 6.3599 6.3693 6.7338 7.0623 9.3164 9.5738 10.0604 10.1270 14.4379 14.5371 17.0224 17.0634 20.1627 20.2152 k = 0.4455 0.2572 0.3821 ( 1033 PWs) bands (ev): -4.8453 -4.7914 3.2020 3.2590 3.8583 4.0251 4.2046 4.2146 5.1502 5.2865 6.3544 6.3706 6.7272 7.0748 9.2362 9.5146 10.0220 10.1030 14.5254 14.6241 17.0480 17.0887 20.0488 20.0834 k = 0.4423 0.2554 0.3925 ( 1031 PWs) bands (ev): -4.8390 -4.7827 3.1994 3.2655 3.8653 4.0401 4.2315 4.2316 5.1420 5.2908 6.3460 6.3715 6.7235 7.0880 9.1552 9.4540 9.9825 10.0775 14.6149 14.7126 17.0738 17.1136 19.9388 19.9548 k = 0.4391 0.2535 0.4030 ( 1037 PWs) bands (ev): -4.8325 -4.7739 3.1957 3.2713 3.8738 4.0569 4.2493 4.2599 5.1335 5.2948 6.3343 6.3721 6.7233 7.1018 9.0736 9.3921 9.9421 10.0505 14.7059 14.8021 17.0992 17.1373 19.8299 19.8333 k = 0.4359 0.2517 0.4135 ( 1037 PWs) bands (ev): -4.8258 -4.7650 3.1911 3.2765 3.8839 4.0757 4.2675 4.2897 5.1248 5.2983 6.3193 6.3726 6.7266 7.1163 8.9918 9.3295 9.9007 10.0221 14.7982 14.8924 17.1239 17.1595 19.7095 19.7332 k = 0.4327 0.2498 0.4240 ( 1036 PWs) bands (ev): -4.8190 -4.7561 3.1855 3.2809 3.8955 4.0965 4.2862 4.3209 5.1161 5.3014 6.3009 6.3727 6.7335 7.1312 8.9101 9.2665 9.8586 9.9924 14.8914 14.9831 17.1473 17.1796 19.5943 19.6390 k = 0.4295 0.2480 0.4344 ( 1034 PWs) bands (ev): -4.8120 -4.7473 3.1790 3.2843 3.9089 4.1190 4.3051 4.3534 5.1075 5.3041 6.2794 6.3728 6.7438 7.1463 8.8288 9.2036 9.8157 9.9615 14.9851 15.0740 17.1688 17.1967 19.4849 19.5515 k = 0.4263 0.2461 0.4449 ( 1034 PWs) bands (ev): -4.8050 -4.7385 3.1716 3.2867 3.9238 4.1432 4.3241 4.3873 5.0995 5.3064 6.2550 6.3727 6.7571 7.1613 8.7481 9.1411 9.7722 9.9293 15.0791 15.1648 17.1876 17.2102 19.3823 19.4715 k = 0.4231 0.2443 0.4554 ( 1032 PWs) bands (ev): -4.7980 -4.7299 3.1634 3.2881 3.9404 4.1690 4.3428 4.4224 5.0923 5.3084 6.2282 6.3726 6.7732 7.1760 8.6686 9.0795 9.7282 9.8960 15.1730 15.2552 17.2028 17.2194 19.2872 19.3996 k = 0.4199 0.2424 0.4658 ( 1036 PWs) bands (ev): -4.7910 -4.7215 3.1544 3.2883 3.9584 4.1962 4.3609 4.4585 5.0864 5.3100 6.1994 6.3726 6.7915 7.1899 8.5904 9.0193 9.6836 9.8616 15.2665 15.3450 17.2136 17.2234 19.2006 19.3365 k = 0.4167 0.2406 0.4763 ( 1040 PWs) bands (ev): -4.7840 -4.7132 3.1448 3.2875 3.9778 4.2244 4.3780 4.4957 5.0822 5.3113 6.1691 6.3727 6.8116 7.2027 8.5140 8.9611 9.6388 9.8262 15.3594 15.4338 17.2189 17.2215 19.1234 19.2829 k = 0.4135 0.2387 0.4868 ( 1036 PWs) bands (ev): -4.7771 -4.7052 3.1346 3.2855 3.9984 4.2536 4.3938 4.5338 5.0803 5.3124 6.1377 6.3732 6.8331 7.2138 8.4398 8.9054 9.5939 9.7901 15.4513 15.5216 17.2132 17.2177 19.0566 19.2393 k = 0.4103 0.2369 0.4972 ( 1038 PWs) bands (ev): -4.7704 -4.6975 3.1239 3.2825 4.0199 4.2834 4.4079 4.5724 5.0813 5.3134 6.1056 6.3740 6.8554 7.2228 8.3683 8.8529 9.5489 9.7533 15.5421 15.6080 17.1978 17.2091 19.0010 19.2058 k = 0.4071 0.2350 0.5077 ( 1040 PWs) bands (ev): -4.7639 -4.6902 3.1128 3.2784 4.0421 4.3134 4.4197 4.6115 5.0856 5.3144 6.0736 6.3754 6.8782 7.2289 8.2998 8.8042 9.5041 9.7158 15.6314 15.6930 17.1751 17.1922 18.9571 19.1826 k = 0.4038 0.2332 0.5182 ( 1040 PWs) bands (ev): -4.7576 -4.6832 3.1013 3.2734 4.0646 4.3433 4.4290 4.6507 5.0938 5.3154 6.0420 6.3773 6.9009 7.2318 8.2350 8.7598 9.4595 9.6780 15.7191 15.7762 17.1452 17.1667 18.9253 19.1693 k = 0.4006 0.2313 0.5286 ( 1040 PWs) bands (ev): -4.7515 -4.6767 3.0895 3.2674 4.0872 4.3727 4.4357 4.6896 5.1063 5.3166 6.0117 6.3800 6.9228 7.2307 8.1746 8.7206 9.4155 9.6399 15.8049 15.8576 17.1082 17.1324 18.9055 19.1656 k = 0.3974 0.2295 0.5391 ( 1039 PWs) bands (ev): -4.7457 -4.6706 3.0775 3.2604 4.1092 4.4012 4.4397 4.7277 5.1234 5.3179 5.9834 6.3835 6.9435 7.2252 8.1191 8.6869 9.3722 9.6016 15.8886 15.9370 17.0646 17.0897 18.8971 19.1707 k = 0.3942 0.2276 0.5496 ( 1041 PWs) bands (ev): -4.7403 -4.6650 3.0654 3.2526 4.1303 4.4284 4.4412 4.7645 5.1453 5.3194 5.9580 6.3878 6.9622 7.2150 8.0693 8.6592 9.3299 9.5634 15.9699 16.0142 17.0150 17.0391 18.8993 19.1836 k = 0.3910 0.2258 0.5600 ( 1039 PWs) bands (ev): -4.7353 -4.6600 3.0531 3.2439 4.1499 4.4406 4.4538 4.7994 5.1718 5.3210 5.9365 6.3930 6.9784 7.1999 8.0260 8.6378 9.2888 9.5255 16.0487 16.0889 16.9600 16.9816 18.9110 19.2035 k = 0.3878 0.2239 0.5705 ( 1035 PWs) bands (ev): -4.7306 -4.6555 3.0407 3.2344 4.1673 4.4387 4.4769 4.8315 5.2027 5.3226 5.9202 6.3991 6.9914 7.1798 7.9900 8.6229 9.2492 9.4880 16.1245 16.1609 16.9008 16.9185 18.9311 19.2293 k = 0.3846 0.2221 0.5810 ( 1037 PWs) bands (ev): -4.7264 -4.6517 3.0282 3.2241 4.1817 4.4363 4.4974 4.8602 5.2377 5.3239 5.9102 6.4062 7.0008 7.1549 7.9618 8.6141 9.2114 9.4511 16.1966 16.2294 16.8383 16.8511 18.9582 19.2599 k = 0.3814 0.2202 0.5914 ( 1037 PWs) bands (ev): -4.7227 -4.6484 3.0157 3.2129 4.1925 4.4343 4.5146 4.8847 5.2763 5.3248 5.9075 6.4141 7.0063 7.1258 7.9420 8.6113 9.1757 9.4150 16.2635 16.2932 16.7746 16.7818 18.9912 19.2944 k = 0.3782 0.2184 0.6019 ( 1033 PWs) bands (ev): -4.7195 -4.6459 3.0031 3.2010 4.1989 4.4335 4.5284 4.9043 5.3182 5.3253 5.9129 6.4227 7.0082 7.0932 7.9306 8.6140 9.1427 9.3801 16.3220 16.3491 16.7131 16.7145 19.0289 19.3321 k = 0.3750 0.2165 0.6124 ( 1021 PWs) bands (ev): -4.7168 -4.6440 2.9906 3.1883 4.2008 4.4346 4.5383 4.9184 5.3256 5.3629 5.9268 6.4317 7.0068 7.0580 7.9277 8.6214 9.1127 9.3464 16.3636 16.3891 16.6585 16.6626 19.0705 19.3720 k = 0.6250-0.0722 0.4082 ( 1021 PWs) bands (ev): -4.7168 -4.6440 2.9906 3.1883 4.2008 4.4346 4.5383 4.9184 5.3256 5.3629 5.9268 6.4317 7.0068 7.0580 7.9277 8.6214 9.1127 9.3464 16.3636 16.3891 16.6585 16.6626 19.0705 19.3720 k = 0.6196-0.0816 0.4082 ( 1033 PWs) bands (ev): -4.7129 -4.6416 2.9692 3.1650 4.1996 4.4397 4.5504 4.9363 5.3238 5.4402 5.9614 6.4476 6.9976 7.0035 7.9300 8.6357 9.0661 9.2909 16.4067 16.4321 16.5845 16.5955 19.1444 19.4413 k = 0.6141-0.0910 0.4082 ( 1033 PWs) bands (ev): -4.7093 -4.6397 2.9477 3.1400 4.1988 4.4478 4.5604 4.9526 5.3184 5.5168 6.0025 6.4639 6.9391 7.0032 7.9335 8.6461 9.0228 9.2362 16.4345 16.4691 16.5228 16.5311 19.2198 19.5111 k = 0.6087-0.1004 0.4082 ( 1033 PWs) bands (ev): -4.7058 -4.6382 2.9262 3.1135 4.1992 4.4579 4.5684 4.9678 5.3101 5.5919 6.0479 6.4807 6.8829 7.0064 7.9379 8.6517 8.9837 9.1824 16.4056 16.4547 16.5152 16.5152 19.2963 19.5808 k = 0.6033-0.1098 0.4082 ( 1037 PWs) bands (ev): -4.7026 -4.6371 2.9049 3.0857 4.2014 4.4694 4.5746 4.9819 5.3002 5.6645 6.0954 6.4981 6.8294 7.0136 7.9431 8.6515 8.9497 9.1295 16.3399 16.3915 16.5418 16.5452 19.3733 19.6499 k = 0.5978-0.1192 0.4082 ( 1037 PWs) bands (ev): -4.6995 -4.6363 2.8838 3.0572 4.2056 4.4818 4.5793 4.9945 5.2898 5.7336 6.1432 6.5162 6.7792 7.0252 7.9488 8.6449 8.9213 9.0778 16.2698 16.3267 16.5710 16.5745 19.4506 19.7182 k = 0.5924-0.1286 0.4082 ( 1037 PWs) bands (ev): -4.6967 -4.6359 2.8631 3.0281 4.2122 4.4945 4.5829 5.0046 5.2805 5.7979 6.1898 6.5352 6.7331 7.0413 7.9553 8.6319 8.8987 9.0272 16.2002 16.2625 16.5985 16.6012 19.5275 19.7850 k = 0.5870-0.1381 0.4082 ( 1037 PWs) bands (ev): -4.6939 -4.6358 2.8430 2.9989 4.2210 4.5074 4.5857 5.0109 5.2742 5.8558 6.2339 6.5552 6.6920 7.0618 7.9625 8.6133 8.8809 8.9778 16.1321 16.1993 16.6234 16.6253 19.6035 19.8499 k = 0.5815-0.1475 0.4082 ( 1037 PWs) bands (ev): -4.6913 -4.6359 2.8235 2.9698 4.2322 4.5202 4.5879 5.0118 5.2725 5.9054 6.2747 6.5767 6.6572 7.0863 7.9709 8.5907 8.8665 8.9299 16.0662 16.1375 16.6458 16.6468 19.6782 19.9125 k = 0.5761-0.1569 0.4082 ( 1033 PWs) bands (ev): -4.6888 -4.6364 2.8048 2.9413 4.2456 4.5327 4.5899 5.0064 5.2767 5.9447 6.3118 6.5983 6.6315 7.1138 7.9807 8.5658 8.8538 8.8834 16.0029 16.0772 16.6659 16.6661 19.7511 19.9724 k = 0.5707-0.1663 0.4082 ( 1033 PWs) bands (ev): -4.6864 -4.6371 2.7870 2.9134 4.2611 4.5446 4.5919 4.9946 5.2868 5.9721 6.3451 6.6014 6.6351 7.1431 7.9925 8.5402 8.8385 8.8414 15.9426 16.0187 16.6831 16.6835 19.8215 20.0290 k = 0.5652-0.1757 0.4082 ( 1033 PWs) bands (ev): -4.6840 -4.6380 2.7703 2.8865 4.2786 4.5560 4.5939 4.9771 5.3024 5.9865 6.3748 6.5904 6.6640 7.1727 8.0069 8.5150 8.7952 8.8281 15.8856 15.9624 16.6981 16.6990 19.8891 20.0820 k = 0.5598-0.1851 0.4082 ( 1033 PWs) bands (ev): -4.6817 -4.6390 2.7548 2.8608 4.2980 4.5666 4.5961 4.9549 5.3224 5.9884 6.4012 6.5839 6.6991 7.2010 8.0247 8.4912 8.7536 8.8130 15.8323 15.9085 16.7113 16.7126 19.9533 20.1311 k = 0.5543-0.1945 0.4082 ( 1033 PWs) bands (ev): -4.6795 -4.6403 2.7406 2.8364 4.3192 4.5765 4.5985 4.9291 5.3458 5.9792 6.4248 6.5817 6.7386 7.2263 8.0464 8.4695 8.7138 8.7957 15.7829 15.8574 16.7228 16.7243 20.0138 20.1760 k = 0.5489-0.2040 0.4082 ( 1031 PWs) bands (ev): -4.6773 -4.6417 2.7278 2.8135 4.3420 4.5854 4.6011 4.9007 5.3718 5.9613 6.4460 6.5823 6.7815 7.2472 8.0725 8.4504 8.6760 8.7757 15.7379 15.8093 16.7328 16.7345 20.0703 20.2165 k = 0.5435-0.2134 0.4082 ( 1025 PWs) bands (ev): -4.6752 -4.6433 2.7165 2.7923 4.3664 4.5934 4.6039 4.8704 5.3998 5.9368 6.4652 6.5841 6.8268 7.2625 8.1034 8.4343 8.6401 8.7527 15.6975 15.7646 16.7415 16.7432 20.1223 20.2522 k = 0.5380-0.2228 0.4082 ( 1025 PWs) bands (ev): -4.6730 -4.6449 2.7069 2.7728 4.3922 4.6004 4.6067 4.8387 5.4293 5.9078 6.4827 6.5861 6.8734 7.2714 8.1388 8.4215 8.6062 8.7266 15.6619 15.7235 16.7488 16.7504 20.1695 20.2831 k = 0.5326-0.2322 0.4082 ( 1029 PWs) bands (ev): -4.6709 -4.6467 2.6989 2.7551 4.4193 4.6064 4.6095 4.8060 5.4601 5.8757 6.4986 6.5874 6.9201 7.2737 8.1783 8.4122 8.5745 8.6973 15.6313 15.6864 16.7548 16.7564 20.2118 20.3090 k = 0.5272-0.2416 0.4082 ( 1033 PWs) bands (ev): -4.6688 -4.6485 2.6927 2.7393 4.4476 4.6113 4.6123 4.7726 5.4919 5.8416 6.5133 6.5877 6.9663 7.2696 8.2211 8.4066 8.5451 8.6648 15.6060 15.6536 16.7599 16.7612 20.2490 20.3297 k = 0.5217-0.2510 0.4082 ( 1033 PWs) bands (ev): -4.6667 -4.6504 2.6884 2.7255 4.4771 4.6148 4.6152 4.7389 5.5247 5.8063 6.5267 6.5867 7.0111 7.2592 8.2665 8.4046 8.5183 8.6293 15.5861 15.6253 16.7639 16.7651 20.2810 20.3454 k = 0.5163-0.2604 0.4082 ( 1034 PWs) bands (ev): -4.6646 -4.6524 2.6860 2.7137 4.5075 4.6170 4.6181 4.7050 5.5582 5.7704 6.5389 6.5842 7.0539 7.2432 8.3132 8.4062 8.4942 8.5910 15.5718 15.6018 16.7671 16.7680 20.3076 20.3558 k = 0.5109-0.2698 0.4082 ( 1034 PWs) bands (ev): -4.6626 -4.6544 2.6855 2.7040 4.5388 4.6186 4.6201 4.6713 5.5924 5.7343 6.5498 6.5803 7.0942 7.2219 8.3602 8.4113 8.4734 8.5502 15.5630 15.5833 16.7693 16.7699 20.3290 20.3611 k = 0.5054-0.2793 0.4082 ( 1034 PWs) bands (ev): -4.6605 -4.6564 2.6871 2.6963 4.5707 4.6191 4.6212 4.6384 5.6272 5.6983 6.5595 6.5748 7.1316 7.1959 8.4042 8.4190 8.4584 8.5079 15.5598 15.5700 16.7707 16.7710 20.3450 20.3610 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -4.6584 -4.6584 2.6907 2.6907 4.6027 4.6027 4.6221 4.6221 5.6626 5.6626 6.5678 6.5678 7.1656 7.1656 8.4255 8.4255 8.4683 8.4683 15.5622 15.5622 16.7713 16.7713 20.3556 20.3556 Writing output data file AuN.save init_run : 3.69s CPU 13.17s WALL ( 1 calls) electrons : 143.88s CPU 148.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.18s CPU 1.33s WALL ( 1 calls) Called by electrons: c_bands : 143.83s CPU 147.92s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.78s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.50s WALL ( 1 calls) newd : 0.41s CPU 0.48s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 419 calls) cegterg : 132.13s CPU 133.35s WALL ( 817 calls) Called by sum_band: Called by *egterg: h_psi : 67.72s CPU 72.71s WALL ( 12151 calls) s_psi : 3.39s CPU 4.49s WALL ( 12151 calls) g_psi : 0.05s CPU 0.12s WALL ( 10915 calls) cdiaghg : 41.42s CPU 39.54s WALL ( 11334 calls) cegterg:over : 12.15s CPU 10.00s WALL ( 10915 calls) cegterg:upda : 0.26s CPU 1.01s WALL ( 10915 calls) cegterg:last : 0.25s CPU 0.86s WALL ( 2493 calls) Called by h_psi: h_psi:vloc : 57.91s CPU 63.00s WALL ( 12151 calls) h_psi:vnl : 9.78s CPU 9.61s WALL ( 12151 calls) add_vuspsi : 1.15s CPU 2.93s WALL ( 12151 calls) General routines calbec : 8.60s CPU 6.59s WALL ( 12151 calls) fft : 0.36s CPU 1.21s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 55.18s CPU 59.83s WALL ( 729560 calls) interpolate : 0.09s CPU 0.12s WALL ( 4 calls) davcio : 0.01s CPU 0.69s WALL ( 838 calls) Parallel routines fft_scatter : 37.88s CPU 41.49s WALL ( 729583 calls) PWSCF : 2m55.17s CPU 3m48.17s WALL This run was terminated on: 1:54:38 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=