Program PWSCF v.5.1.1 starts on 12Jun2016 at 13:23:34 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: ./BeSiAs2.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 202 74 20 8896 1998 290 Max 203 75 21 8898 2035 294 Sum 9699 3593 1001 427077 97025 14025 bravais-lattice index = 14 lattice parameter (alat) = 12.1770 a.u. unit-cell volume = 983.8700 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.177001 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.666202 celldm(5)= -0.666202 celldm(6)= 0.332404 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.332404 0.943137 0.000000 ) a(3) = ( -0.666202 -0.471569 0.577753 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.352445 0.865422 ) b(2) = ( 0.000000 1.060291 0.865422 ) b(3) = ( 0.000000 0.000000 1.730845 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Be read from file: /home/autes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 As 5.00 74.92160 As( 1.00) Be 4.00 9.01220 Be( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2888763 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 292 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0000000 0.0000000 0.0201261), wk = 0.0034247 k( 3) = ( 0.0000000 0.0000000 0.0402522), wk = 0.0034247 k( 4) = ( 0.0000000 0.0000000 0.0603783), wk = 0.0034247 k( 5) = ( 0.0000000 0.0000000 0.0805044), wk = 0.0034247 k( 6) = ( 0.0000000 0.0000000 0.1006305), wk = 0.0034247 k( 7) = ( 0.0000000 0.0000000 0.1207566), wk = 0.0034247 k( 8) = ( 0.0000000 0.0000000 0.1408827), wk = 0.0034247 k( 9) = ( 0.0000000 0.0000000 0.1610088), wk = 0.0034247 k( 10) = ( 0.0000000 0.0000000 0.1811349), wk = 0.0034247 k( 11) = ( 0.0000000 0.0000000 0.2012610), wk = 0.0034247 k( 12) = ( 0.0000000 0.0000000 0.2213871), wk = 0.0034247 k( 13) = ( 0.0000000 0.0000000 0.2415132), wk = 0.0034247 k( 14) = ( 0.0000000 0.0000000 0.2616393), wk = 0.0034247 k( 15) = ( 0.0000000 0.0000000 0.2817654), wk = 0.0034247 k( 16) = ( 0.0000000 0.0000000 0.3018915), wk = 0.0034247 k( 17) = ( 0.0000000 0.0000000 0.3220176), wk = 0.0034247 k( 18) = ( 0.0000000 0.0000000 0.3421437), wk = 0.0034247 k( 19) = ( 0.0000000 0.0000000 0.3622698), wk = 0.0034247 k( 20) = ( 0.0000000 0.0000000 0.3823959), wk = 0.0034247 k( 21) = ( 0.0000000 0.0000000 0.4025220), wk = 0.0034247 k( 22) = ( 0.0000000 0.0000000 0.4226481), wk = 0.0034247 k( 23) = ( 0.0000000 0.0000000 0.4427742), wk = 0.0034247 k( 24) = ( 0.0000000 0.0000000 0.4629003), wk = 0.0034247 k( 25) = ( 0.0000000 0.0000000 0.4830265), wk = 0.0034247 k( 26) = ( 0.0000000 0.0000000 0.5031525), wk = 0.0034247 k( 27) = ( 0.0000000 0.0000000 0.5232787), wk = 0.0034247 k( 28) = ( 0.0000000 0.0000000 0.5434048), wk = 0.0034247 k( 29) = ( 0.0000000 0.0000000 0.5635309), wk = 0.0034247 k( 30) = ( 0.0000000 0.0000000 0.5836570), wk = 0.0034247 k( 31) = ( 0.0000000 0.0000000 0.6037831), wk = 0.0034247 k( 32) = ( 0.0000000 0.0000000 0.6239092), wk = 0.0034247 k( 33) = ( 0.0000000 0.0000000 0.6440353), wk = 0.0034247 k( 34) = ( 0.0000000 0.0000000 0.6641614), wk = 0.0034247 k( 35) = ( 0.0000000 0.0000000 0.6842875), wk = 0.0034247 k( 36) = ( 0.0000000 0.0000000 0.7044136), wk = 0.0034247 k( 37) = ( 0.0000000 0.0000000 0.7245397), wk = 0.0034247 k( 38) = ( 0.0000000 0.0000000 0.7446658), wk = 0.0034247 k( 39) = ( 0.0000000 0.0000000 0.7647919), wk = 0.0034247 k( 40) = ( 0.0000000 0.0000000 0.7849180), wk = 0.0034247 k( 41) = ( 0.0000000 0.0000000 0.8050441), wk = 0.0034247 k( 42) = ( 0.0000000 0.0000000 0.8251702), wk = 0.0034247 k( 43) = ( 0.0000000 0.0000000 0.8452963), wk = 0.0034247 k( 44) = ( 0.0000000 0.0000000 0.8654224), wk = 0.0034247 k( 45) = ( 0.0000000 0.0000000 0.8654224), wk = 0.0034247 k( 46) = ( -0.0113874 0.0160874 0.8654224), wk = 0.0034247 k( 47) = ( -0.0227748 0.0321748 0.8654224), wk = 0.0034247 k( 48) = ( -0.0341622 0.0482622 0.8654224), wk = 0.0034247 k( 49) = ( -0.0455497 0.0643497 0.8654224), wk = 0.0034247 k( 50) = ( -0.0569371 0.0804371 0.8654224), wk = 0.0034247 k( 51) = ( -0.0683245 0.0965245 0.8654224), wk = 0.0034247 k( 52) = ( -0.0797119 0.1126119 0.8654224), wk = 0.0034247 k( 53) = ( -0.0910993 0.1286993 0.8654224), wk = 0.0034247 k( 54) = ( -0.1024867 0.1447867 0.8654224), wk = 0.0034247 k( 55) = ( -0.1138741 0.1608741 0.8654224), wk = 0.0034247 k( 56) = ( -0.1252616 0.1769616 0.8654224), wk = 0.0034247 k( 57) = ( -0.1252616 0.1769616 0.8654224), wk = 0.0034247 k( 58) = ( -0.1334081 0.1884704 0.8513221), wk = 0.0034247 k( 59) = ( -0.1415545 0.1999792 0.8372218), wk = 0.0034247 k( 60) = ( -0.1497010 0.2114881 0.8231215), wk = 0.0034247 k( 61) = ( -0.1578475 0.2229969 0.8090212), wk = 0.0034247 k( 62) = ( -0.1659940 0.2345058 0.7949209), wk = 0.0034247 k( 63) = ( -0.1741405 0.2460146 0.7808205), wk = 0.0034247 k( 64) = ( -0.1822870 0.2575234 0.7667203), wk = 0.0034247 k( 65) = ( -0.1904335 0.2690323 0.7526199), wk = 0.0034247 k( 66) = ( -0.1985800 0.2805411 0.7385196), wk = 0.0034247 k( 67) = ( -0.2067264 0.2920499 0.7244193), wk = 0.0034247 k( 68) = ( -0.2148729 0.3035588 0.7103190), wk = 0.0034247 k( 69) = ( -0.2230194 0.3150676 0.6962187), wk = 0.0034247 k( 70) = ( -0.2311659 0.3265765 0.6821184), wk = 0.0034247 k( 71) = ( -0.2393124 0.3380853 0.6680181), wk = 0.0034247 k( 72) = ( -0.2474589 0.3495941 0.6539178), wk = 0.0034247 k( 73) = ( -0.2556054 0.3611030 0.6398175), wk = 0.0034247 k( 74) = ( -0.2637519 0.3726118 0.6257172), wk = 0.0034247 k( 75) = ( -0.2718984 0.3841206 0.6116169), wk = 0.0034247 k( 76) = ( -0.2800448 0.3956295 0.5975166), wk = 0.0034247 k( 77) = ( -0.2881913 0.4071383 0.5834163), wk = 0.0034247 k( 78) = ( -0.2963378 0.4186472 0.5693160), wk = 0.0034247 k( 79) = ( -0.3044843 0.4301560 0.5552157), wk = 0.0034247 k( 80) = ( -0.3126308 0.4416648 0.5411154), wk = 0.0034247 k( 81) = ( -0.3126308 0.4416648 0.5411154), wk = 0.0034247 k( 82) = ( -0.3044037 0.4300421 0.5268755), wk = 0.0034247 k( 83) = ( -0.2961765 0.4184193 0.5126356), wk = 0.0034247 k( 84) = ( -0.2879494 0.4067966 0.4983957), wk = 0.0034247 k( 85) = ( -0.2797223 0.3951738 0.4841558), wk = 0.0034247 k( 86) = ( -0.2714952 0.3835510 0.4699160), wk = 0.0034247 k( 87) = ( -0.2632680 0.3719283 0.4556761), wk = 0.0034247 k( 88) = ( -0.2550409 0.3603055 0.4414362), wk = 0.0034247 k( 89) = ( -0.2468138 0.3486828 0.4271963), wk = 0.0034247 k( 90) = ( -0.2385867 0.3370600 0.4129565), wk = 0.0034247 k( 91) = ( -0.2303595 0.3254373 0.3987166), wk = 0.0034247 k( 92) = ( -0.2221324 0.3138145 0.3844767), wk = 0.0034247 k( 93) = ( -0.2139053 0.3021917 0.3702368), wk = 0.0034247 k( 94) = ( -0.2056782 0.2905690 0.3559970), wk = 0.0034247 k( 95) = ( -0.1974510 0.2789462 0.3417571), wk = 0.0034247 k( 96) = ( -0.1892239 0.2673235 0.3275172), wk = 0.0034247 k( 97) = ( -0.1809968 0.2557007 0.3132773), wk = 0.0034247 k( 98) = ( -0.1727696 0.2440779 0.2990374), wk = 0.0034247 k( 99) = ( -0.1645425 0.2324552 0.2847976), wk = 0.0034247 k( 100) = ( -0.1563154 0.2208324 0.2705577), wk = 0.0034247 k( 101) = ( -0.1480883 0.2092097 0.2563178), wk = 0.0034247 k( 102) = ( -0.1398611 0.1975869 0.2420779), wk = 0.0034247 k( 103) = ( -0.1316340 0.1859641 0.2278380), wk = 0.0034247 k( 104) = ( -0.1234069 0.1743414 0.2135982), wk = 0.0034247 k( 105) = ( -0.1151798 0.1627186 0.1993583), wk = 0.0034247 k( 106) = ( -0.1069526 0.1510959 0.1851184), wk = 0.0034247 k( 107) = ( -0.0987255 0.1394731 0.1708785), wk = 0.0034247 k( 108) = ( -0.0904984 0.1278503 0.1566386), wk = 0.0034247 k( 109) = ( -0.0822713 0.1162276 0.1423988), wk = 0.0034247 k( 110) = ( -0.0740441 0.1046048 0.1281589), wk = 0.0034247 k( 111) = ( -0.0658170 0.0929821 0.1139190), wk = 0.0034247 k( 112) = ( -0.0575899 0.0813593 0.0996791), wk = 0.0034247 k( 113) = ( -0.0493628 0.0697366 0.0854393), wk = 0.0034247 k( 114) = ( -0.0411356 0.0581138 0.0711994), wk = 0.0034247 k( 115) = ( -0.0329085 0.0464910 0.0569595), wk = 0.0034247 k( 116) = ( -0.0246814 0.0348683 0.0427196), wk = 0.0034247 k( 117) = ( -0.0164543 0.0232455 0.0284798), wk = 0.0034247 k( 118) = ( -0.0082271 0.0116228 0.0142399), wk = 0.0034247 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 121) = ( 0.0166667 0.0117974 -0.0000000), wk = 0.0034247 k( 122) = ( 0.0333333 0.0235949 -0.0000000), wk = 0.0034247 k( 123) = ( 0.0500000 0.0353923 -0.0000000), wk = 0.0034247 k( 124) = ( 0.0666667 0.0471898 -0.0000000), wk = 0.0034247 k( 125) = ( 0.0833333 0.0589872 -0.0000000), wk = 0.0034247 k( 126) = ( 0.1000000 0.0707846 -0.0000000), wk = 0.0034247 k( 127) = ( 0.1166667 0.0825821 -0.0000000), wk = 0.0034247 k( 128) = ( 0.1333333 0.0943795 -0.0000000), wk = 0.0034247 k( 129) = ( 0.1500000 0.1061769 -0.0000000), wk = 0.0034247 k( 130) = ( 0.1666667 0.1179744 -0.0000000), wk = 0.0034247 k( 131) = ( 0.1833333 0.1297718 -0.0000000), wk = 0.0034247 k( 132) = ( 0.2000000 0.1415692 -0.0000000), wk = 0.0034247 k( 133) = ( 0.2166667 0.1533667 -0.0000000), wk = 0.0034247 k( 134) = ( 0.2333333 0.1651641 -0.0000000), wk = 0.0034247 k( 135) = ( 0.2500000 0.1769616 -0.0000000), wk = 0.0034247 k( 136) = ( 0.2666667 0.1887590 -0.0000000), wk = 0.0034247 k( 137) = ( 0.2833333 0.2005564 -0.0000000), wk = 0.0034247 k( 138) = ( 0.3000000 0.2123539 -0.0000000), wk = 0.0034247 k( 139) = ( 0.3166667 0.2241513 -0.0000000), wk = 0.0034247 k( 140) = ( 0.3333333 0.2359487 -0.0000000), wk = 0.0034247 k( 141) = ( 0.3500000 0.2477462 -0.0000000), wk = 0.0034247 k( 142) = ( 0.3666667 0.2595436 -0.0000000), wk = 0.0034247 k( 143) = ( 0.3833333 0.2713410 -0.0000000), wk = 0.0034247 k( 144) = ( 0.4000000 0.2831385 -0.0000000), wk = 0.0034247 k( 145) = ( 0.4166667 0.2949359 -0.0000000), wk = 0.0034247 k( 146) = ( 0.4333333 0.3067334 -0.0000000), wk = 0.0034247 k( 147) = ( 0.4500000 0.3185308 -0.0000000), wk = 0.0034247 k( 148) = ( 0.4666667 0.3303282 -0.0000000), wk = 0.0034247 k( 149) = ( 0.4833333 0.3421257 -0.0000000), wk = 0.0034247 k( 150) = ( 0.5000000 0.3539231 -0.0000000), wk = 0.0034247 k( 151) = ( 0.5000000 0.3539231 -0.0000000), wk = 0.0034247 k( 152) = ( 0.4918535 0.3654320 0.0141003), wk = 0.0034247 k( 153) = ( 0.4837070 0.3769408 0.0282006), wk = 0.0034247 k( 154) = ( 0.4755605 0.3884496 0.0423009), wk = 0.0034247 k( 155) = ( 0.4674141 0.3999585 0.0564012), wk = 0.0034247 k( 156) = ( 0.4592676 0.4114673 0.0705015), wk = 0.0034247 k( 157) = ( 0.4511211 0.4229761 0.0846018), wk = 0.0034247 k( 158) = ( 0.4429746 0.4344850 0.0987021), wk = 0.0034247 k( 159) = ( 0.4348281 0.4459938 0.1128024), wk = 0.0034247 k( 160) = ( 0.4266816 0.4575027 0.1269028), wk = 0.0034247 k( 161) = ( 0.4185351 0.4690115 0.1410031), wk = 0.0034247 k( 162) = ( 0.4103886 0.4805203 0.1551034), wk = 0.0034247 k( 163) = ( 0.4022422 0.4920292 0.1692037), wk = 0.0034247 k( 164) = ( 0.3940957 0.5035380 0.1833040), wk = 0.0034247 k( 165) = ( 0.3859492 0.5150469 0.1974043), wk = 0.0034247 k( 166) = ( 0.3778027 0.5265557 0.2115046), wk = 0.0034247 k( 167) = ( 0.3696562 0.5380645 0.2256049), wk = 0.0034247 k( 168) = ( 0.3615097 0.5495734 0.2397052), wk = 0.0034247 k( 169) = ( 0.3533632 0.5610822 0.2538055), wk = 0.0034247 k( 170) = ( 0.3452167 0.5725910 0.2679058), wk = 0.0034247 k( 171) = ( 0.3370703 0.5840999 0.2820061), wk = 0.0034247 k( 172) = ( 0.3289238 0.5956087 0.2961064), wk = 0.0034247 k( 173) = ( 0.3207773 0.6071176 0.3102067), wk = 0.0034247 k( 174) = ( 0.3126308 0.6186264 0.3243070), wk = 0.0034247 k( 175) = ( 0.3126308 0.6186264 0.3243070), wk = 0.0034247 k( 176) = ( 0.2942407 0.6134216 0.3306837), wk = 0.0034247 k( 177) = ( 0.2758507 0.6082169 0.3370605), wk = 0.0034247 k( 178) = ( 0.2574607 0.6030121 0.3434372), wk = 0.0034247 k( 179) = ( 0.2390706 0.5978074 0.3498139), wk = 0.0034247 k( 180) = ( 0.2206806 0.5926026 0.3561906), wk = 0.0034247 k( 181) = ( 0.2022905 0.5873979 0.3625673), wk = 0.0034247 k( 182) = ( 0.1839005 0.5821931 0.3689440), wk = 0.0034247 k( 183) = ( 0.1655104 0.5769884 0.3753208), wk = 0.0034247 k( 184) = ( 0.1471204 0.5717836 0.3816975), wk = 0.0034247 k( 185) = ( 0.1287303 0.5665789 0.3880742), wk = 0.0034247 k( 186) = ( 0.1103403 0.5613741 0.3944509), wk = 0.0034247 k( 187) = ( 0.0919502 0.5561694 0.4008276), wk = 0.0034247 k( 188) = ( 0.0735602 0.5509646 0.4072043), wk = 0.0034247 k( 189) = ( 0.0551701 0.5457599 0.4135810), wk = 0.0034247 k( 190) = ( 0.0367801 0.5405551 0.4199578), wk = 0.0034247 k( 191) = ( 0.0183901 0.5353504 0.4263345), wk = 0.0034247 k( 192) = ( 0.0000000 0.5301456 0.4327112), wk = 0.0034247 k( 193) = ( 0.0000000 0.5301456 0.4327112), wk = 0.0034247 k( 194) = ( 0.0083333 0.5183728 0.4471349), wk = 0.0034247 k( 195) = ( 0.0166667 0.5066000 0.4615586), wk = 0.0034247 k( 196) = ( 0.0250000 0.4948272 0.4759823), wk = 0.0034247 k( 197) = ( 0.0333333 0.4830544 0.4904060), wk = 0.0034247 k( 198) = ( 0.0416667 0.4712816 0.5048297), wk = 0.0034247 k( 199) = ( 0.0500000 0.4595088 0.5192534), wk = 0.0034247 k( 200) = ( 0.0583333 0.4477360 0.5336771), wk = 0.0034247 k( 201) = ( 0.0666667 0.4359632 0.5481009), wk = 0.0034247 k( 202) = ( 0.0750000 0.4241904 0.5625246), wk = 0.0034247 k( 203) = ( 0.0833333 0.4124176 0.5769483), wk = 0.0034247 k( 204) = ( 0.0916667 0.4006448 0.5913720), wk = 0.0034247 k( 205) = ( 0.1000000 0.3888720 0.6057957), wk = 0.0034247 k( 206) = ( 0.1083333 0.3770992 0.6202194), wk = 0.0034247 k( 207) = ( 0.1166667 0.3653264 0.6346431), wk = 0.0034247 k( 208) = ( 0.1250000 0.3535536 0.6490668), wk = 0.0034247 k( 209) = ( 0.1333333 0.3417808 0.6634905), wk = 0.0034247 k( 210) = ( 0.1416667 0.3300080 0.6779142), wk = 0.0034247 k( 211) = ( 0.1500000 0.3182352 0.6923379), wk = 0.0034247 k( 212) = ( 0.1583333 0.3064624 0.7067616), wk = 0.0034247 k( 213) = ( 0.1666667 0.2946896 0.7211853), wk = 0.0034247 k( 214) = ( 0.1750000 0.2829168 0.7356090), wk = 0.0034247 k( 215) = ( 0.1833333 0.2711440 0.7500327), wk = 0.0034247 k( 216) = ( 0.1916667 0.2593712 0.7644564), wk = 0.0034247 k( 217) = ( 0.2000000 0.2475984 0.7788802), wk = 0.0034247 k( 218) = ( 0.2083333 0.2358256 0.7933039), wk = 0.0034247 k( 219) = ( 0.2166667 0.2240528 0.8077276), wk = 0.0034247 k( 220) = ( 0.2250000 0.2122800 0.8221513), wk = 0.0034247 k( 221) = ( 0.2333333 0.2005072 0.8365750), wk = 0.0034247 k( 222) = ( 0.2416667 0.1887344 0.8509987), wk = 0.0034247 k( 223) = ( 0.2500000 0.1769616 0.8654224), wk = 0.0034247 k( 224) = ( 0.2500000 0.1769616 0.8654224), wk = 0.0034247 k( 225) = ( 0.2631579 0.1862753 0.8540114), wk = 0.0034247 k( 226) = ( 0.2763158 0.1955891 0.8426005), wk = 0.0034247 k( 227) = ( 0.2894737 0.2049029 0.8311895), wk = 0.0034247 k( 228) = ( 0.3026316 0.2142166 0.8197785), wk = 0.0034247 k( 229) = ( 0.3157895 0.2235304 0.8083676), wk = 0.0034247 k( 230) = ( 0.3289474 0.2328442 0.7969566), wk = 0.0034247 k( 231) = ( 0.3421053 0.2421579 0.7855456), wk = 0.0034247 k( 232) = ( 0.3552632 0.2514717 0.7741347), wk = 0.0034247 k( 233) = ( 0.3684211 0.2607854 0.7627237), wk = 0.0034247 k( 234) = ( 0.3815789 0.2700992 0.7513127), wk = 0.0034247 k( 235) = ( 0.3947368 0.2794130 0.7399018), wk = 0.0034247 k( 236) = ( 0.4078947 0.2887268 0.7284908), wk = 0.0034247 k( 237) = ( 0.4210526 0.2980405 0.7170798), wk = 0.0034247 k( 238) = ( 0.4342105 0.3073543 0.7056689), wk = 0.0034247 k( 239) = ( 0.4473684 0.3166680 0.6942579), wk = 0.0034247 k( 240) = ( 0.4605263 0.3259818 0.6828470), wk = 0.0034247 k( 241) = ( 0.4736842 0.3352956 0.6714360), wk = 0.0034247 k( 242) = ( 0.4868421 0.3446093 0.6600250), wk = 0.0034247 k( 243) = ( 0.5000000 0.3539231 0.6486141), wk = 0.0034247 k( 244) = ( 0.5000000 0.3539231 0.6486141), wk = 0.0034247 k( 245) = ( 0.5000000 0.3539231 0.6283449), wk = 0.0034247 k( 246) = ( 0.5000000 0.3539231 0.6080757), wk = 0.0034247 k( 247) = ( 0.5000000 0.3539231 0.5878065), wk = 0.0034247 k( 248) = ( 0.5000000 0.3539231 0.5675373), wk = 0.0034247 k( 249) = ( 0.5000000 0.3539231 0.5472681), wk = 0.0034247 k( 250) = ( 0.5000000 0.3539231 0.5269989), wk = 0.0034247 k( 251) = ( 0.5000000 0.3539231 0.5067297), wk = 0.0034247 k( 252) = ( 0.5000000 0.3539231 0.4864605), wk = 0.0034247 k( 253) = ( 0.5000000 0.3539231 0.4661914), wk = 0.0034247 k( 254) = ( 0.5000000 0.3539231 0.4459222), wk = 0.0034247 k( 255) = ( 0.5000000 0.3539231 0.4256530), wk = 0.0034247 k( 256) = ( 0.5000000 0.3539231 0.4053838), wk = 0.0034247 k( 257) = ( 0.5000000 0.3539231 0.3851146), wk = 0.0034247 k( 258) = ( 0.5000000 0.3539231 0.3648454), wk = 0.0034247 k( 259) = ( 0.5000000 0.3539231 0.3445762), wk = 0.0034247 k( 260) = ( 0.5000000 0.3539231 0.3243070), wk = 0.0034247 k( 261) = ( 0.5000000 0.3539231 0.3040378), wk = 0.0034247 k( 262) = ( 0.5000000 0.3539231 0.2837686), wk = 0.0034247 k( 263) = ( 0.5000000 0.3539231 0.2634995), wk = 0.0034247 k( 264) = ( 0.5000000 0.3539231 0.2432303), wk = 0.0034247 k( 265) = ( 0.5000000 0.3539231 0.2229611), wk = 0.0034247 k( 266) = ( 0.5000000 0.3539231 0.2026919), wk = 0.0034247 k( 267) = ( 0.5000000 0.3539231 0.1824227), wk = 0.0034247 k( 268) = ( 0.5000000 0.3539231 0.1621535), wk = 0.0034247 k( 269) = ( 0.5000000 0.3539231 0.1418843), wk = 0.0034247 k( 270) = ( 0.5000000 0.3539231 0.1216151), wk = 0.0034247 k( 271) = ( 0.5000000 0.3539231 0.1013459), wk = 0.0034247 k( 272) = ( 0.5000000 0.3539231 0.0810768), wk = 0.0034247 k( 273) = ( 0.5000000 0.3539231 0.0608076), wk = 0.0034247 k( 274) = ( 0.5000000 0.3539231 0.0405384), wk = 0.0034247 k( 275) = ( 0.5000000 0.3539231 0.0202692), wk = 0.0034247 k( 276) = ( 0.5000000 0.3539231 -0.0000000), wk = 0.0034247 k( 277) = ( 0.0000000 0.0000000 0.8654224), wk = 0.0034247 k( 278) = ( 0.0166667 0.0117974 0.8654224), wk = 0.0034247 k( 279) = ( 0.0333333 0.0235949 0.8654224), wk = 0.0034247 k( 280) = ( 0.0500000 0.0353923 0.8654224), wk = 0.0034247 k( 281) = ( 0.0666667 0.0471898 0.8654224), wk = 0.0034247 k( 282) = ( 0.0833333 0.0589872 0.8654224), wk = 0.0034247 k( 283) = ( 0.1000000 0.0707846 0.8654224), wk = 0.0034247 k( 284) = ( 0.1166667 0.0825821 0.8654224), wk = 0.0034247 k( 285) = ( 0.1333333 0.0943795 0.8654224), wk = 0.0034247 k( 286) = ( 0.1500000 0.1061769 0.8654224), wk = 0.0034247 k( 287) = ( 0.1666667 0.1179744 0.8654224), wk = 0.0034247 k( 288) = ( 0.1833333 0.1297718 0.8654224), wk = 0.0034247 k( 289) = ( 0.2000000 0.1415692 0.8654224), wk = 0.0034247 k( 290) = ( 0.2166667 0.1533667 0.8654224), wk = 0.0034247 k( 291) = ( 0.2333333 0.1651641 0.8654224), wk = 0.0034247 k( 292) = ( 0.2500000 0.1769616 0.8654224), wk = 0.0034247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0000000 0.0000000 0.0116279), wk = 0.0034247 k( 3) = ( 0.0000000 0.0000000 0.0232558), wk = 0.0034247 k( 4) = ( 0.0000000 0.0000000 0.0348837), wk = 0.0034247 k( 5) = ( 0.0000000 0.0000000 0.0465116), wk = 0.0034247 k( 6) = ( 0.0000000 0.0000000 0.0581395), wk = 0.0034247 k( 7) = ( 0.0000000 0.0000000 0.0697674), wk = 0.0034247 k( 8) = ( 0.0000000 0.0000000 0.0813953), wk = 0.0034247 k( 9) = ( 0.0000000 0.0000000 0.0930233), wk = 0.0034247 k( 10) = ( 0.0000000 0.0000000 0.1046512), wk = 0.0034247 k( 11) = ( 0.0000000 0.0000000 0.1162791), wk = 0.0034247 k( 12) = ( 0.0000000 0.0000000 0.1279070), wk = 0.0034247 k( 13) = ( 0.0000000 0.0000000 0.1395349), wk = 0.0034247 k( 14) = ( 0.0000000 0.0000000 0.1511628), wk = 0.0034247 k( 15) = ( 0.0000000 0.0000000 0.1627907), wk = 0.0034247 k( 16) = ( 0.0000000 0.0000000 0.1744186), wk = 0.0034247 k( 17) = ( 0.0000000 0.0000000 0.1860465), wk = 0.0034247 k( 18) = ( 0.0000000 0.0000000 0.1976744), wk = 0.0034247 k( 19) = ( 0.0000000 0.0000000 0.2093023), wk = 0.0034247 k( 20) = ( 0.0000000 0.0000000 0.2209302), wk = 0.0034247 k( 21) = ( 0.0000000 0.0000000 0.2325581), wk = 0.0034247 k( 22) = ( 0.0000000 0.0000000 0.2441860), wk = 0.0034247 k( 23) = ( 0.0000000 0.0000000 0.2558140), wk = 0.0034247 k( 24) = ( 0.0000000 0.0000000 0.2674419), wk = 0.0034247 k( 25) = ( 0.0000000 0.0000000 0.2790698), wk = 0.0034247 k( 26) = ( 0.0000000 0.0000000 0.2906977), wk = 0.0034247 k( 27) = ( 0.0000000 0.0000000 0.3023256), wk = 0.0034247 k( 28) = ( 0.0000000 0.0000000 0.3139535), wk = 0.0034247 k( 29) = ( 0.0000000 0.0000000 0.3255814), wk = 0.0034247 k( 30) = ( 0.0000000 0.0000000 0.3372093), wk = 0.0034247 k( 31) = ( 0.0000000 0.0000000 0.3488372), wk = 0.0034247 k( 32) = ( 0.0000000 0.0000000 0.3604651), wk = 0.0034247 k( 33) = ( 0.0000000 0.0000000 0.3720930), wk = 0.0034247 k( 34) = ( 0.0000000 0.0000000 0.3837209), wk = 0.0034247 k( 35) = ( 0.0000000 0.0000000 0.3953488), wk = 0.0034247 k( 36) = ( 0.0000000 0.0000000 0.4069767), wk = 0.0034247 k( 37) = ( 0.0000000 0.0000000 0.4186046), wk = 0.0034247 k( 38) = ( 0.0000000 0.0000000 0.4302326), wk = 0.0034247 k( 39) = ( 0.0000000 0.0000000 0.4418605), wk = 0.0034247 k( 40) = ( 0.0000000 0.0000000 0.4534884), wk = 0.0034247 k( 41) = ( 0.0000000 0.0000000 0.4651163), wk = 0.0034247 k( 42) = ( 0.0000000 0.0000000 0.4767442), wk = 0.0034247 k( 43) = ( 0.0000000 0.0000000 0.4883721), wk = 0.0034247 k( 44) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034247 k( 45) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034247 k( 46) = ( -0.0113874 0.0113874 0.5000000), wk = 0.0034247 k( 47) = ( -0.0227748 0.0227748 0.5000000), wk = 0.0034247 k( 48) = ( -0.0341622 0.0341622 0.5000000), wk = 0.0034247 k( 49) = ( -0.0455497 0.0455497 0.5000000), wk = 0.0034247 k( 50) = ( -0.0569371 0.0569371 0.5000000), wk = 0.0034247 k( 51) = ( -0.0683245 0.0683245 0.5000000), wk = 0.0034247 k( 52) = ( -0.0797119 0.0797119 0.5000000), wk = 0.0034247 k( 53) = ( -0.0910993 0.0910993 0.5000000), wk = 0.0034247 k( 54) = ( -0.1024867 0.1024867 0.5000000), wk = 0.0034247 k( 55) = ( -0.1138741 0.1138741 0.5000000), wk = 0.0034247 k( 56) = ( -0.1252616 0.1252616 0.5000000), wk = 0.0034247 k( 57) = ( -0.1252616 0.1252616 0.5000000), wk = 0.0034247 k( 58) = ( -0.1334081 0.1334081 0.4918535), wk = 0.0034247 k( 59) = ( -0.1415545 0.1415545 0.4837070), wk = 0.0034247 k( 60) = ( -0.1497010 0.1497010 0.4755605), wk = 0.0034247 k( 61) = ( -0.1578475 0.1578475 0.4674140), wk = 0.0034247 k( 62) = ( -0.1659940 0.1659940 0.4592676), wk = 0.0034247 k( 63) = ( -0.1741405 0.1741405 0.4511211), wk = 0.0034247 k( 64) = ( -0.1822870 0.1822870 0.4429746), wk = 0.0034247 k( 65) = ( -0.1904335 0.1904335 0.4348281), wk = 0.0034247 k( 66) = ( -0.1985800 0.1985800 0.4266816), wk = 0.0034247 k( 67) = ( -0.2067264 0.2067264 0.4185351), wk = 0.0034247 k( 68) = ( -0.2148729 0.2148729 0.4103886), wk = 0.0034247 k( 69) = ( -0.2230194 0.2230194 0.4022422), wk = 0.0034247 k( 70) = ( -0.2311659 0.2311659 0.3940957), wk = 0.0034247 k( 71) = ( -0.2393124 0.2393124 0.3859492), wk = 0.0034247 k( 72) = ( -0.2474589 0.2474589 0.3778027), wk = 0.0034247 k( 73) = ( -0.2556054 0.2556054 0.3696562), wk = 0.0034247 k( 74) = ( -0.2637519 0.2637519 0.3615097), wk = 0.0034247 k( 75) = ( -0.2718984 0.2718984 0.3533632), wk = 0.0034247 k( 76) = ( -0.2800448 0.2800448 0.3452167), wk = 0.0034247 k( 77) = ( -0.2881913 0.2881913 0.3370703), wk = 0.0034247 k( 78) = ( -0.2963378 0.2963378 0.3289238), wk = 0.0034247 k( 79) = ( -0.3044843 0.3044843 0.3207773), wk = 0.0034247 k( 80) = ( -0.3126308 0.3126308 0.3126308), wk = 0.0034247 k( 81) = ( -0.3126308 0.3126308 0.3126308), wk = 0.0034247 k( 82) = ( -0.3044037 0.3044037 0.3044037), wk = 0.0034247 k( 83) = ( -0.2961765 0.2961765 0.2961765), wk = 0.0034247 k( 84) = ( -0.2879494 0.2879494 0.2879494), wk = 0.0034247 k( 85) = ( -0.2797223 0.2797223 0.2797223), wk = 0.0034247 k( 86) = ( -0.2714952 0.2714952 0.2714952), wk = 0.0034247 k( 87) = ( -0.2632680 0.2632680 0.2632680), wk = 0.0034247 k( 88) = ( -0.2550409 0.2550409 0.2550409), wk = 0.0034247 k( 89) = ( -0.2468138 0.2468138 0.2468138), wk = 0.0034247 k( 90) = ( -0.2385867 0.2385866 0.2385866), wk = 0.0034247 k( 91) = ( -0.2303595 0.2303595 0.2303595), wk = 0.0034247 k( 92) = ( -0.2221324 0.2221324 0.2221324), wk = 0.0034247 k( 93) = ( -0.2139053 0.2139053 0.2139053), wk = 0.0034247 k( 94) = ( -0.2056782 0.2056781 0.2056782), wk = 0.0034247 k( 95) = ( -0.1974510 0.1974510 0.1974510), wk = 0.0034247 k( 96) = ( -0.1892239 0.1892239 0.1892239), wk = 0.0034247 k( 97) = ( -0.1809968 0.1809968 0.1809968), wk = 0.0034247 k( 98) = ( -0.1727696 0.1727696 0.1727696), wk = 0.0034247 k( 99) = ( -0.1645425 0.1645425 0.1645425), wk = 0.0034247 k( 100) = ( -0.1563154 0.1563154 0.1563154), wk = 0.0034247 k( 101) = ( -0.1480883 0.1480883 0.1480883), wk = 0.0034247 k( 102) = ( -0.1398611 0.1398611 0.1398611), wk = 0.0034247 k( 103) = ( -0.1316340 0.1316340 0.1316340), wk = 0.0034247 k( 104) = ( -0.1234069 0.1234069 0.1234069), wk = 0.0034247 k( 105) = ( -0.1151798 0.1151798 0.1151798), wk = 0.0034247 k( 106) = ( -0.1069526 0.1069526 0.1069526), wk = 0.0034247 k( 107) = ( -0.0987255 0.0987255 0.0987255), wk = 0.0034247 k( 108) = ( -0.0904984 0.0904984 0.0904984), wk = 0.0034247 k( 109) = ( -0.0822713 0.0822713 0.0822713), wk = 0.0034247 k( 110) = ( -0.0740441 0.0740441 0.0740441), wk = 0.0034247 k( 111) = ( -0.0658170 0.0658170 0.0658170), wk = 0.0034247 k( 112) = ( -0.0575899 0.0575899 0.0575899), wk = 0.0034247 k( 113) = ( -0.0493628 0.0493628 0.0493628), wk = 0.0034247 k( 114) = ( -0.0411356 0.0411356 0.0411356), wk = 0.0034247 k( 115) = ( -0.0329085 0.0329085 0.0329085), wk = 0.0034247 k( 116) = ( -0.0246814 0.0246814 0.0246814), wk = 0.0034247 k( 117) = ( -0.0164543 0.0164542 0.0164542), wk = 0.0034247 k( 118) = ( -0.0082271 0.0082271 0.0082271), wk = 0.0034247 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 121) = ( 0.0166667 0.0166667 -0.0166667), wk = 0.0034247 k( 122) = ( 0.0333333 0.0333333 -0.0333333), wk = 0.0034247 k( 123) = ( 0.0500000 0.0500000 -0.0500000), wk = 0.0034247 k( 124) = ( 0.0666667 0.0666667 -0.0666667), wk = 0.0034247 k( 125) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0034247 k( 126) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0034247 k( 127) = ( 0.1166667 0.1166667 -0.1166667), wk = 0.0034247 k( 128) = ( 0.1333333 0.1333333 -0.1333333), wk = 0.0034247 k( 129) = ( 0.1500000 0.1500000 -0.1500000), wk = 0.0034247 k( 130) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0034247 k( 131) = ( 0.1833333 0.1833333 -0.1833333), wk = 0.0034247 k( 132) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0034247 k( 133) = ( 0.2166667 0.2166667 -0.2166667), wk = 0.0034247 k( 134) = ( 0.2333333 0.2333333 -0.2333333), wk = 0.0034247 k( 135) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0034247 k( 136) = ( 0.2666667 0.2666667 -0.2666667), wk = 0.0034247 k( 137) = ( 0.2833333 0.2833333 -0.2833333), wk = 0.0034247 k( 138) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0034247 k( 139) = ( 0.3166667 0.3166667 -0.3166667), wk = 0.0034247 k( 140) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0034247 k( 141) = ( 0.3500000 0.3500000 -0.3500000), wk = 0.0034247 k( 142) = ( 0.3666667 0.3666667 -0.3666667), wk = 0.0034247 k( 143) = ( 0.3833333 0.3833333 -0.3833333), wk = 0.0034247 k( 144) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0034247 k( 145) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0034247 k( 146) = ( 0.4333333 0.4333333 -0.4333333), wk = 0.0034247 k( 147) = ( 0.4500000 0.4500000 -0.4500000), wk = 0.0034247 k( 148) = ( 0.4666667 0.4666667 -0.4666667), wk = 0.0034247 k( 149) = ( 0.4833333 0.4833333 -0.4833333), wk = 0.0034247 k( 150) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0034247 k( 151) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0034247 k( 152) = ( 0.4918535 0.5081465 -0.4918535), wk = 0.0034247 k( 153) = ( 0.4837070 0.5162930 -0.4837070), wk = 0.0034247 k( 154) = ( 0.4755605 0.5244395 -0.4755605), wk = 0.0034247 k( 155) = ( 0.4674141 0.5325859 -0.4674140), wk = 0.0034247 k( 156) = ( 0.4592676 0.5407324 -0.4592676), wk = 0.0034247 k( 157) = ( 0.4511211 0.5488789 -0.4511211), wk = 0.0034247 k( 158) = ( 0.4429746 0.5570254 -0.4429746), wk = 0.0034247 k( 159) = ( 0.4348281 0.5651719 -0.4348281), wk = 0.0034247 k( 160) = ( 0.4266816 0.5733184 -0.4266816), wk = 0.0034247 k( 161) = ( 0.4185351 0.5814649 -0.4185351), wk = 0.0034247 k( 162) = ( 0.4103886 0.5896114 -0.4103886), wk = 0.0034247 k( 163) = ( 0.4022422 0.5977579 -0.4022422), wk = 0.0034247 k( 164) = ( 0.3940957 0.6059043 -0.3940957), wk = 0.0034247 k( 165) = ( 0.3859492 0.6140508 -0.3859492), wk = 0.0034247 k( 166) = ( 0.3778027 0.6221973 -0.3778027), wk = 0.0034247 k( 167) = ( 0.3696562 0.6303438 -0.3696562), wk = 0.0034247 k( 168) = ( 0.3615097 0.6384903 -0.3615097), wk = 0.0034247 k( 169) = ( 0.3533632 0.6466368 -0.3533632), wk = 0.0034247 k( 170) = ( 0.3452167 0.6547833 -0.3452167), wk = 0.0034247 k( 171) = ( 0.3370703 0.6629297 -0.3370702), wk = 0.0034247 k( 172) = ( 0.3289238 0.6710762 -0.3289238), wk = 0.0034247 k( 173) = ( 0.3207773 0.6792227 -0.3207773), wk = 0.0034247 k( 174) = ( 0.3126308 0.6873692 -0.3126308), wk = 0.0034247 k( 175) = ( 0.3126308 0.6873692 -0.3126308), wk = 0.0034247 k( 176) = ( 0.2942407 0.6763475 -0.2942407), wk = 0.0034247 k( 177) = ( 0.2758507 0.6653258 -0.2758507), wk = 0.0034247 k( 178) = ( 0.2574607 0.6543041 -0.2574606), wk = 0.0034247 k( 179) = ( 0.2390706 0.6432823 -0.2390706), wk = 0.0034247 k( 180) = ( 0.2206806 0.6322606 -0.2206805), wk = 0.0034247 k( 181) = ( 0.2022905 0.6212389 -0.2022905), wk = 0.0034247 k( 182) = ( 0.1839005 0.6102172 -0.1839005), wk = 0.0034247 k( 183) = ( 0.1655104 0.5991955 -0.1655104), wk = 0.0034247 k( 184) = ( 0.1471204 0.5881737 -0.1471204), wk = 0.0034247 k( 185) = ( 0.1287303 0.5771520 -0.1287303), wk = 0.0034247 k( 186) = ( 0.1103403 0.5661303 -0.1103403), wk = 0.0034247 k( 187) = ( 0.0919502 0.5551086 -0.0919502), wk = 0.0034247 k( 188) = ( 0.0735602 0.5440869 -0.0735602), wk = 0.0034247 k( 189) = ( 0.0551701 0.5330652 -0.0551701), wk = 0.0034247 k( 190) = ( 0.0367801 0.5220434 -0.0367801), wk = 0.0034247 k( 191) = ( 0.0183901 0.5110217 -0.0183900), wk = 0.0034247 k( 192) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034247 k( 193) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034247 k( 194) = ( 0.0083333 0.4916667 0.0083333), wk = 0.0034247 k( 195) = ( 0.0166667 0.4833333 0.0166667), wk = 0.0034247 k( 196) = ( 0.0250000 0.4750000 0.0250000), wk = 0.0034247 k( 197) = ( 0.0333333 0.4666667 0.0333333), wk = 0.0034247 k( 198) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0034247 k( 199) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0034247 k( 200) = ( 0.0583333 0.4416667 0.0583333), wk = 0.0034247 k( 201) = ( 0.0666667 0.4333333 0.0666667), wk = 0.0034247 k( 202) = ( 0.0750000 0.4250000 0.0750000), wk = 0.0034247 k( 203) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0034247 k( 204) = ( 0.0916667 0.4083333 0.0916667), wk = 0.0034247 k( 205) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0034247 k( 206) = ( 0.1083333 0.3916667 0.1083333), wk = 0.0034247 k( 207) = ( 0.1166667 0.3833333 0.1166667), wk = 0.0034247 k( 208) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0034247 k( 209) = ( 0.1333333 0.3666667 0.1333333), wk = 0.0034247 k( 210) = ( 0.1416667 0.3583333 0.1416667), wk = 0.0034247 k( 211) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0034247 k( 212) = ( 0.1583333 0.3416667 0.1583333), wk = 0.0034247 k( 213) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0034247 k( 214) = ( 0.1750000 0.3250000 0.1750000), wk = 0.0034247 k( 215) = ( 0.1833333 0.3166667 0.1833333), wk = 0.0034247 k( 216) = ( 0.1916667 0.3083333 0.1916667), wk = 0.0034247 k( 217) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0034247 k( 218) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0034247 k( 219) = ( 0.2166667 0.2833333 0.2166667), wk = 0.0034247 k( 220) = ( 0.2250000 0.2750000 0.2250000), wk = 0.0034247 k( 221) = ( 0.2333333 0.2666667 0.2333333), wk = 0.0034247 k( 222) = ( 0.2416667 0.2583333 0.2416667), wk = 0.0034247 k( 223) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 k( 224) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 k( 225) = ( 0.2631579 0.2631579 0.2302494), wk = 0.0034247 k( 226) = ( 0.2763158 0.2763158 0.2104988), wk = 0.0034247 k( 227) = ( 0.2894737 0.2894737 0.1907482), wk = 0.0034247 k( 228) = ( 0.3026316 0.3026316 0.1709976), wk = 0.0034247 k( 229) = ( 0.3157895 0.3157895 0.1512470), wk = 0.0034247 k( 230) = ( 0.3289474 0.3289474 0.1314964), wk = 0.0034247 k( 231) = ( 0.3421053 0.3421053 0.1117457), wk = 0.0034247 k( 232) = ( 0.3552632 0.3552632 0.0919951), wk = 0.0034247 k( 233) = ( 0.3684211 0.3684211 0.0722445), wk = 0.0034247 k( 234) = ( 0.3815789 0.3815789 0.0524939), wk = 0.0034247 k( 235) = ( 0.3947368 0.3947368 0.0327433), wk = 0.0034247 k( 236) = ( 0.4078947 0.4078947 0.0129927), wk = 0.0034247 k( 237) = ( 0.4210526 0.4210526 -0.0067579), wk = 0.0034247 k( 238) = ( 0.4342105 0.4342105 -0.0265085), wk = 0.0034247 k( 239) = ( 0.4473684 0.4473684 -0.0462591), wk = 0.0034247 k( 240) = ( 0.4605263 0.4605263 -0.0660097), wk = 0.0034247 k( 241) = ( 0.4736842 0.4736842 -0.0857603), wk = 0.0034247 k( 242) = ( 0.4868421 0.4868421 -0.1055110), wk = 0.0034247 k( 243) = ( 0.5000000 0.5000000 -0.1252616), wk = 0.0034247 k( 244) = ( 0.5000000 0.5000000 -0.1252616), wk = 0.0034247 k( 245) = ( 0.5000000 0.5000000 -0.1369721), wk = 0.0034247 k( 246) = ( 0.5000000 0.5000000 -0.1486827), wk = 0.0034247 k( 247) = ( 0.5000000 0.5000000 -0.1603933), wk = 0.0034247 k( 248) = ( 0.5000000 0.5000000 -0.1721039), wk = 0.0034247 k( 249) = ( 0.5000000 0.5000000 -0.1838144), wk = 0.0034247 k( 250) = ( 0.5000000 0.5000000 -0.1955250), wk = 0.0034247 k( 251) = ( 0.5000000 0.5000000 -0.2072356), wk = 0.0034247 k( 252) = ( 0.5000000 0.5000000 -0.2189462), wk = 0.0034247 k( 253) = ( 0.5000000 0.5000000 -0.2306567), wk = 0.0034247 k( 254) = ( 0.5000000 0.5000000 -0.2423673), wk = 0.0034247 k( 255) = ( 0.5000000 0.5000000 -0.2540779), wk = 0.0034247 k( 256) = ( 0.5000000 0.5000000 -0.2657885), wk = 0.0034247 k( 257) = ( 0.5000000 0.5000000 -0.2774991), wk = 0.0034247 k( 258) = ( 0.5000000 0.5000000 -0.2892096), wk = 0.0034247 k( 259) = ( 0.5000000 0.5000000 -0.3009202), wk = 0.0034247 k( 260) = ( 0.5000000 0.5000000 -0.3126308), wk = 0.0034247 k( 261) = ( 0.5000000 0.5000000 -0.3243414), wk = 0.0034247 k( 262) = ( 0.5000000 0.5000000 -0.3360519), wk = 0.0034247 k( 263) = ( 0.5000000 0.5000000 -0.3477625), wk = 0.0034247 k( 264) = ( 0.5000000 0.5000000 -0.3594731), wk = 0.0034247 k( 265) = ( 0.5000000 0.5000000 -0.3711837), wk = 0.0034247 k( 266) = ( 0.5000000 0.5000000 -0.3828942), wk = 0.0034247 k( 267) = ( 0.5000000 0.5000000 -0.3946048), wk = 0.0034247 k( 268) = ( 0.5000000 0.5000000 -0.4063154), wk = 0.0034247 k( 269) = ( 0.5000000 0.5000000 -0.4180260), wk = 0.0034247 k( 270) = ( 0.5000000 0.5000000 -0.4297365), wk = 0.0034247 k( 271) = ( 0.5000000 0.5000000 -0.4414471), wk = 0.0034247 k( 272) = ( 0.5000000 0.5000000 -0.4531577), wk = 0.0034247 k( 273) = ( 0.5000000 0.5000000 -0.4648683), wk = 0.0034247 k( 274) = ( 0.5000000 0.5000000 -0.4765788), wk = 0.0034247 k( 275) = ( 0.5000000 0.5000000 -0.4882894), wk = 0.0034247 k( 276) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0034247 k( 277) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034247 k( 278) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0034247 k( 279) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0034247 k( 280) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0034247 k( 281) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0034247 k( 282) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0034247 k( 283) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0034247 k( 284) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0034247 k( 285) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0034247 k( 286) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0034247 k( 287) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0034247 k( 288) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0034247 k( 289) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0034247 k( 290) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0034247 k( 291) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0034247 k( 292) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 Dense grid: 427077 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 97025 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 514, 44) NL pseudopotentials 0.60 Mb ( 257, 152) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.07 Mb ( 8898) G-vector shells 0.03 Mb ( 4135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 514, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.20 Mb ( 152, 2, 44) The potential is recalculated from file : ./BeSiAs2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 45.0 secs Computing kpt #: 2 total cpu time spent up to now is 49.9 secs Computing kpt #: 3 total cpu time spent up to now is 54.5 secs Computing kpt #: 4 total cpu time spent up to now is 59.1 secs Computing kpt #: 5 total cpu time spent up to now is 63.9 secs Computing kpt #: 6 total cpu time spent up to now is 68.7 secs Computing kpt #: 7 total cpu time spent up to now is 73.2 secs Computing kpt #: 8 total cpu time spent up to now is 77.7 secs Computing kpt #: 9 total cpu time spent up to now is 82.1 secs Computing kpt #: 10 total cpu time spent up to now is 86.7 secs Computing kpt #: 11 total cpu time spent up to now is 91.5 secs Computing kpt #: 12 total cpu time spent up to now is 96.9 secs Computing kpt #: 13 total cpu time spent up to now is 102.0 secs Computing kpt #: 14 total cpu time spent up to now is 107.2 secs Computing kpt #: 15 total cpu time spent up to now is 112.3 secs Computing kpt #: 16 total cpu time spent up to now is 118.1 secs Computing kpt #: 17 total cpu time spent up to now is 123.7 secs Computing kpt #: 18 total cpu time spent up to now is 128.8 secs Computing kpt #: 19 total cpu time spent up to now is 133.7 secs Computing kpt #: 20 total cpu time spent up to now is 138.3 secs Computing kpt #: 21 total cpu time spent up to now is 142.9 secs Computing kpt #: 22 total cpu time spent up to now is 147.4 secs Computing kpt #: 23 total cpu time spent up to now is 152.5 secs Computing kpt #: 24 total cpu time spent up to now is 157.7 secs Computing kpt #: 25 total cpu time spent up to now is 162.3 secs Computing kpt #: 26 total cpu time spent up to now is 166.9 secs Computing kpt #: 27 total cpu time spent up to now is 171.8 secs Computing kpt #: 28 total cpu time spent up to now is 176.7 secs Computing kpt #: 29 total cpu time spent up to now is 181.6 secs Computing kpt #: 30 total cpu time spent up to now is 186.1 secs Computing kpt #: 31 total cpu time spent up to now is 190.8 secs Computing kpt #: 32 total cpu time spent up to now is 196.3 secs Computing kpt #: 33 total cpu time spent up to now is 201.3 secs Computing kpt #: 34 total cpu time spent up to now is 206.9 secs Computing kpt #: 35 total cpu time spent up to now is 212.0 secs Computing kpt #: 36 total cpu time spent up to now is 216.9 secs Computing kpt #: 37 total cpu time spent up to now is 221.6 secs Computing kpt #: 38 total cpu time spent up to now is 225.6 secs Computing kpt #: 39 total cpu time spent up to now is 229.7 secs Computing kpt #: 40 total cpu time spent up to now is 233.6 secs Computing kpt #: 41 total cpu time spent up to now is 237.5 secs Computing kpt #: 42 total cpu time spent up to now is 241.3 secs Computing kpt #: 43 total cpu time spent up to now is 245.1 secs Computing kpt #: 44 total cpu time spent up to now is 248.8 secs Computing kpt #: 45 total cpu time spent up to now is 252.7 secs Computing kpt #: 46 total cpu time spent up to now is 256.6 secs Computing kpt #: 47 total cpu time spent up to now is 260.4 secs Computing kpt #: 48 total cpu time spent up to now is 264.3 secs Computing kpt #: 49 total cpu time spent up to now is 268.2 secs Computing kpt #: 50 total cpu time spent up to now is 272.1 secs Computing kpt #: 51 total cpu time spent up to now is 276.1 secs Computing kpt #: 52 total cpu time spent up to now is 280.2 secs Computing kpt #: 53 total cpu time spent up to now is 284.5 secs Computing kpt #: 54 total cpu time spent up to now is 288.8 secs Computing kpt #: 55 total cpu time spent up to now is 293.2 secs Computing kpt #: 56 total cpu time spent up to now is 297.5 secs Computing kpt #: 57 total cpu time spent up to now is 302.1 secs Computing kpt #: 58 total cpu time spent up to now is 306.6 secs Computing kpt #: 59 total cpu time spent up to now is 310.9 secs Computing kpt #: 60 total cpu time spent up to now is 315.3 secs Computing kpt #: 61 total cpu time spent up to now is 319.8 secs Computing kpt #: 62 total cpu time spent up to now is 324.2 secs Computing kpt #: 63 total cpu time spent up to now is 328.6 secs Computing kpt #: 64 total cpu time spent up to now is 335.7 secs Computing kpt #: 65 total cpu time spent up to now is 340.2 secs Computing kpt #: 66 total cpu time spent up to now is 344.6 secs Computing kpt #: 67 total cpu time spent up to now is 349.0 secs Computing kpt #: 68 total cpu time spent up to now is 353.4 secs Computing kpt #: 69 total cpu time spent up to now is 357.8 secs Computing kpt #: 70 total cpu time spent up to now is 362.4 secs Computing kpt #: 71 total cpu time spent up to now is 367.0 secs Computing kpt #: 72 total cpu time spent up to now is 371.4 secs Computing kpt #: 73 total cpu time spent up to now is 375.7 secs Computing kpt #: 74 total cpu time spent up to now is 380.1 secs Computing kpt #: 75 total cpu time spent up to now is 384.5 secs Computing kpt #: 76 total cpu time spent up to now is 388.8 secs Computing kpt #: 77 total cpu time spent up to now is 393.1 secs Computing kpt #: 78 total cpu time spent up to now is 397.4 secs Computing kpt #: 79 total cpu time spent up to now is 401.5 secs Computing kpt #: 80 total cpu time spent up to now is 405.5 secs Computing kpt #: 81 total cpu time spent up to now is 409.9 secs Computing kpt #: 82 total cpu time spent up to now is 414.0 secs Computing kpt #: 83 total cpu time spent up to now is 417.9 secs Computing kpt #: 84 total cpu time spent up to now is 422.0 secs Computing kpt #: 85 total cpu time spent up to now is 425.8 secs Computing kpt #: 86 total cpu time spent up to now is 429.9 secs Computing kpt #: 87 total cpu time spent up to now is 433.9 secs Computing kpt #: 88 total cpu time spent up to now is 437.9 secs Computing kpt #: 89 total cpu time spent up to now is 442.0 secs Computing kpt #: 90 total cpu time spent up to now is 446.2 secs Computing kpt #: 91 total cpu time spent up to now is 450.9 secs Computing kpt #: 92 total cpu time spent up to now is 456.1 secs Computing kpt #: 93 total cpu time spent up to now is 460.6 secs Computing kpt #: 94 total cpu time spent up to now is 464.9 secs Computing kpt #: 95 total cpu time spent up to now is 469.1 secs Computing kpt #: 96 total cpu time spent up to now is 473.3 secs Computing kpt #: 97 total cpu time spent up to now is 477.6 secs Computing kpt #: 98 total cpu time spent up to now is 481.6 secs Computing kpt #: 99 total cpu time spent up to now is 485.9 secs Computing kpt #: 100 total cpu time spent up to now is 490.2 secs Computing kpt #: 101 total cpu time spent up to now is 494.6 secs Computing kpt #: 102 total cpu time spent up to now is 499.0 secs Computing kpt #: 103 total cpu time spent up to now is 503.4 secs Computing kpt #: 104 total cpu time spent up to now is 508.1 secs Computing kpt #: 105 total cpu time spent up to now is 512.8 secs Computing kpt #: 106 total cpu time spent up to now is 517.8 secs Computing kpt #: 107 total cpu time spent up to now is 522.7 secs Computing kpt #: 108 total cpu time spent up to now is 527.5 secs Computing kpt #: 109 total cpu time spent up to now is 532.4 secs Computing kpt #: 110 total cpu time spent up to now is 537.2 secs Computing kpt #: 111 total cpu time spent up to now is 541.6 secs Computing kpt #: 112 total cpu time spent up to now is 546.0 secs Computing kpt #: 113 total cpu time spent up to now is 550.4 secs Computing kpt #: 114 total cpu time spent up to now is 554.7 secs Computing kpt #: 115 total cpu time spent up to now is 559.5 secs Computing kpt #: 116 total cpu time spent up to now is 564.4 secs Computing kpt #: 117 total cpu time spent up to now is 568.9 secs Computing kpt #: 118 total cpu time spent up to now is 573.6 secs Computing kpt #: 119 total cpu time spent up to now is 578.4 secs Computing kpt #: 120 total cpu time spent up to now is 583.0 secs Computing kpt #: 121 total cpu time spent up to now is 587.6 secs Computing kpt #: 122 total cpu time spent up to now is 592.4 secs Computing kpt #: 123 total cpu time spent up to now is 597.0 secs Computing kpt #: 124 total cpu time spent up to now is 601.4 secs Computing kpt #: 125 total cpu time spent up to now is 605.6 secs Computing kpt #: 126 total cpu time spent up to now is 611.2 secs Computing kpt #: 127 total cpu time spent up to now is 615.6 secs Computing kpt #: 128 total cpu time spent up to now is 620.7 secs Computing kpt #: 129 total cpu time spent up to now is 625.4 secs Computing kpt #: 130 total cpu time spent up to now is 631.2 secs Computing kpt #: 131 total cpu time spent up to now is 635.7 secs Computing kpt #: 132 total cpu time spent up to now is 641.8 secs Computing kpt #: 133 total cpu time spent up to now is 647.1 secs Computing kpt #: 134 total cpu time spent up to now is 652.2 secs Computing kpt #: 135 total cpu time spent up to now is 657.3 secs Computing kpt #: 136 total cpu time spent up to now is 662.1 secs Computing kpt #: 137 total cpu time spent up to now is 666.6 secs Computing kpt #: 138 total cpu time spent up to now is 671.2 secs Computing kpt #: 139 total cpu time spent up to now is 675.6 secs Computing kpt #: 140 total cpu time spent up to now is 680.2 secs Computing kpt #: 141 total cpu time spent up to now is 684.6 secs Computing kpt #: 142 total cpu time spent up to now is 689.1 secs Computing kpt #: 143 total cpu time spent up to now is 693.2 secs Computing kpt #: 144 total cpu time spent up to now is 698.0 secs Computing kpt #: 145 total cpu time spent up to now is 702.0 secs Computing kpt #: 146 total cpu time spent up to now is 706.2 secs Computing kpt #: 147 total cpu time spent up to now is 710.3 secs Computing kpt #: 148 total cpu time spent up to now is 714.4 secs Computing kpt #: 149 total cpu time spent up to now is 718.6 secs Computing kpt #: 150 total cpu time spent up to now is 722.8 secs Computing kpt #: 151 total cpu time spent up to now is 727.1 secs Computing kpt #: 152 total cpu time spent up to now is 731.2 secs Computing kpt #: 153 total cpu time spent up to now is 735.5 secs Computing kpt #: 154 total cpu time spent up to now is 739.6 secs Computing kpt #: 155 total cpu time spent up to now is 743.8 secs Computing kpt #: 156 total cpu time spent up to now is 748.0 secs Computing kpt #: 157 total cpu time spent up to now is 752.2 secs Computing kpt #: 158 total cpu time spent up to now is 756.6 secs Computing kpt #: 159 total cpu time spent up to now is 760.7 secs Computing kpt #: 160 total cpu time spent up to now is 765.1 secs Computing kpt #: 161 total cpu time spent up to now is 769.3 secs Computing kpt #: 162 total cpu time spent up to now is 773.5 secs Computing kpt #: 163 total cpu time spent up to now is 777.7 secs Computing kpt #: 164 total cpu time spent up to now is 782.3 secs Computing kpt #: 165 total cpu time spent up to now is 786.5 secs Computing kpt #: 166 total cpu time spent up to now is 790.7 secs Computing kpt #: 167 total cpu time spent up to now is 794.8 secs Computing kpt #: 168 total cpu time spent up to now is 799.3 secs Computing kpt #: 169 total cpu time spent up to now is 803.6 secs Computing kpt #: 170 total cpu time spent up to now is 807.8 secs Computing kpt #: 171 total cpu time spent up to now is 812.0 secs Computing kpt #: 172 total cpu time spent up to now is 816.1 secs Computing kpt #: 173 total cpu time spent up to now is 820.3 secs Computing kpt #: 174 total cpu time spent up to now is 824.4 secs Computing kpt #: 175 total cpu time spent up to now is 828.7 secs Computing kpt #: 176 total cpu time spent up to now is 832.8 secs Computing kpt #: 177 total cpu time spent up to now is 837.1 secs Computing kpt #: 178 total cpu time spent up to now is 841.2 secs Computing kpt #: 179 total cpu time spent up to now is 845.4 secs Computing kpt #: 180 total cpu time spent up to now is 849.8 secs Computing kpt #: 181 total cpu time spent up to now is 854.0 secs Computing kpt #: 182 total cpu time spent up to now is 858.1 secs Computing kpt #: 183 total cpu time spent up to now is 862.2 secs Computing kpt #: 184 total cpu time spent up to now is 867.1 secs Computing kpt #: 185 total cpu time spent up to now is 871.7 secs Computing kpt #: 186 total cpu time spent up to now is 876.8 secs Computing kpt #: 187 total cpu time spent up to now is 881.9 secs Computing kpt #: 188 total cpu time spent up to now is 887.4 secs Computing kpt #: 189 total cpu time spent up to now is 892.1 secs Computing kpt #: 190 total cpu time spent up to now is 897.8 secs Computing kpt #: 191 total cpu time spent up to now is 902.5 secs Computing kpt #: 192 total cpu time spent up to now is 907.6 secs Computing kpt #: 193 total cpu time spent up to now is 912.7 secs Computing kpt #: 194 total cpu time spent up to now is 917.6 secs Computing kpt #: 195 total cpu time spent up to now is 922.9 secs Computing kpt #: 196 total cpu time spent up to now is 927.9 secs Computing kpt #: 197 total cpu time spent up to now is 934.3 secs Computing kpt #: 198 total cpu time spent up to now is 939.8 secs Computing kpt #: 199 total cpu time spent up to now is 945.0 secs Computing kpt #: 200 total cpu time spent up to now is 950.5 secs Computing kpt #: 201 total cpu time spent up to now is 955.9 secs Computing kpt #: 202 total cpu time spent up to now is 961.1 secs Computing kpt #: 203 total cpu time spent up to now is 966.2 secs Computing kpt #: 204 total cpu time spent up to now is 971.2 secs Computing kpt #: 205 total cpu time spent up to now is 976.2 secs Computing kpt #: 206 total cpu time spent up to now is 981.2 secs Computing kpt #: 207 total cpu time spent up to now is 985.8 secs Computing kpt #: 208 total cpu time spent up to now is 990.5 secs Computing kpt #: 209 total cpu time spent up to now is 995.2 secs Computing kpt #: 210 total cpu time spent up to now is 999.6 secs Computing kpt #: 211 total cpu time spent up to now is 1004.2 secs Computing kpt #: 212 total cpu time spent up to now is 1009.5 secs Computing kpt #: 213 total cpu time spent up to now is 1013.8 secs Computing kpt #: 214 total cpu time spent up to now is 1018.5 secs Computing kpt #: 215 total cpu time spent up to now is 1022.8 secs Computing kpt #: 216 total cpu time spent up to now is 1027.3 secs Computing kpt #: 217 total cpu time spent up to now is 1031.5 secs Computing kpt #: 218 total cpu time spent up to now is 1035.7 secs Computing kpt #: 219 total cpu time spent up to now is 1039.9 secs Computing kpt #: 220 total cpu time spent up to now is 1043.9 secs Computing kpt #: 221 total cpu time spent up to now is 1048.0 secs Computing kpt #: 222 total cpu time spent up to now is 1051.9 secs Computing kpt #: 223 total cpu time spent up to now is 1055.8 secs Computing kpt #: 224 total cpu time spent up to now is 1059.7 secs Computing kpt #: 225 total cpu time spent up to now is 1063.7 secs Computing kpt #: 226 total cpu time spent up to now is 1067.5 secs Computing kpt #: 227 total cpu time spent up to now is 1071.2 secs Computing kpt #: 228 total cpu time spent up to now is 1075.0 secs Computing kpt #: 229 total cpu time spent up to now is 1078.9 secs Computing kpt #: 230 total cpu time spent up to now is 1082.8 secs Computing kpt #: 231 total cpu time spent up to now is 1086.9 secs Computing kpt #: 232 total cpu time spent up to now is 1091.1 secs Computing kpt #: 233 total cpu time spent up to now is 1095.1 secs Computing kpt #: 234 total cpu time spent up to now is 1099.7 secs Computing kpt #: 235 total cpu time spent up to now is 1103.9 secs Computing kpt #: 236 total cpu time spent up to now is 1108.2 secs Computing kpt #: 237 total cpu time spent up to now is 1112.8 secs Computing kpt #: 238 total cpu time spent up to now is 1117.1 secs Computing kpt #: 239 total cpu time spent up to now is 1121.5 secs Computing kpt #: 240 total cpu time spent up to now is 1125.8 secs Computing kpt #: 241 total cpu time spent up to now is 1130.3 secs Computing kpt #: 242 total cpu time spent up to now is 1134.8 secs Computing kpt #: 243 total cpu time spent up to now is 1139.1 secs Computing kpt #: 244 total cpu time spent up to now is 1143.7 secs Computing kpt #: 245 total cpu time spent up to now is 1148.1 secs Computing kpt #: 246 total cpu time spent up to now is 1152.3 secs Computing kpt #: 247 total cpu time spent up to now is 1156.3 secs Computing kpt #: 248 total cpu time spent up to now is 1160.6 secs Computing kpt #: 249 total cpu time spent up to now is 1164.8 secs Computing kpt #: 250 total cpu time spent up to now is 1168.9 secs Computing kpt #: 251 total cpu time spent up to now is 1172.9 secs Computing kpt #: 252 total cpu time spent up to now is 1177.0 secs Computing kpt #: 253 total cpu time spent up to now is 1181.0 secs Computing kpt #: 254 total cpu time spent up to now is 1185.0 secs Computing kpt #: 255 total cpu time spent up to now is 1189.3 secs Computing kpt #: 256 total cpu time spent up to now is 1193.4 secs Computing kpt #: 257 total cpu time spent up to now is 1197.5 secs Computing kpt #: 258 total cpu time spent up to now is 1201.9 secs Computing kpt #: 259 total cpu time spent up to now is 1206.0 secs Computing kpt #: 260 total cpu time spent up to now is 1210.1 secs Computing kpt #: 261 total cpu time spent up to now is 1214.5 secs Computing kpt #: 262 total cpu time spent up to now is 1218.8 secs Computing kpt #: 263 total cpu time spent up to now is 1223.0 secs Computing kpt #: 264 total cpu time spent up to now is 1227.1 secs Computing kpt #: 265 total cpu time spent up to now is 1233.2 secs Computing kpt #: 266 total cpu time spent up to now is 1238.6 secs Computing kpt #: 267 total cpu time spent up to now is 1242.9 secs Computing kpt #: 268 total cpu time spent up to now is 1247.5 secs Computing kpt #: 269 total cpu time spent up to now is 1251.7 secs Computing kpt #: 270 total cpu time spent up to now is 1255.9 secs Computing kpt #: 271 total cpu time spent up to now is 1260.1 secs Computing kpt #: 272 total cpu time spent up to now is 1264.2 secs Computing kpt #: 273 total cpu time spent up to now is 1268.4 secs Computing kpt #: 274 total cpu time spent up to now is 1272.7 secs Computing kpt #: 275 total cpu time spent up to now is 1277.5 secs Computing kpt #: 276 total cpu time spent up to now is 1281.8 secs Computing kpt #: 277 total cpu time spent up to now is 1285.6 secs Computing kpt #: 278 total cpu time spent up to now is 1289.4 secs Computing kpt #: 279 total cpu time spent up to now is 1293.5 secs Computing kpt #: 280 total cpu time spent up to now is 1297.2 secs Computing kpt #: 281 total cpu time spent up to now is 1301.0 secs Computing kpt #: 282 total cpu time spent up to now is 1304.7 secs Computing kpt #: 283 total cpu time spent up to now is 1308.4 secs Computing kpt #: 284 total cpu time spent up to now is 1312.2 secs Computing kpt #: 285 total cpu time spent up to now is 1316.1 secs Computing kpt #: 286 total cpu time spent up to now is 1319.8 secs Computing kpt #: 287 total cpu time spent up to now is 1323.6 secs Computing kpt #: 288 total cpu time spent up to now is 1327.7 secs Computing kpt #: 289 total cpu time spent up to now is 1331.6 secs Computing kpt #: 290 total cpu time spent up to now is 1335.3 secs Computing kpt #: 291 total cpu time spent up to now is 1339.1 secs Computing kpt #: 292 total cpu time spent up to now is 1342.8 secs ethr = 2.78E-11, avg # of iterations = 35.8 total cpu time spent up to now is 1343.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 12105 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9308 -6.9308 -4.0307 -4.0307 -3.9583 -3.9583 -3.9562 -3.9562 -1.7489 -1.7489 0.0345 0.0345 1.7033 1.7033 2.1697 2.1697 2.3011 2.3011 2.4109 2.4109 2.4214 2.4214 3.5316 3.5316 3.6448 3.6448 6.4107 6.4107 6.7022 6.7022 6.7056 6.7056 7.5155 7.5155 8.1479 8.1479 9.3204 9.3204 9.6642 9.6642 k = 0.0000 0.0000 0.0201 ( 12121 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9297 -6.9297 -4.0307 -4.0305 -3.9602 -3.9600 -3.9580 -3.9579 -1.7474 -1.7473 0.0335 0.0364 1.6989 1.7053 2.1565 2.1600 2.2793 2.2863 2.4194 2.4252 2.4471 2.4500 3.5259 3.5324 3.6424 3.6425 6.4041 6.4048 6.6918 6.6938 6.7012 6.7015 7.5219 7.5223 8.1517 8.1563 9.3264 9.3300 9.6620 9.6720 k = 0.0000 0.0000 0.0403 ( 12127 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9264 -6.9264 -4.0306 -4.0302 -3.9657 -3.9653 -3.9630 -3.9630 -1.7426 -1.7424 0.0334 0.0391 1.6920 1.7045 2.1288 2.1341 2.2420 2.2525 2.4547 2.4659 2.4979 2.5015 3.5132 3.5275 3.6364 3.6377 6.3847 6.3850 6.6604 6.6627 6.6936 6.6938 7.5406 7.5417 8.1679 8.1772 9.3464 9.3526 9.6650 9.6845 k = 0.0000 0.0000 0.0604 ( 12125 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9209 -6.9209 -4.0305 -4.0298 -3.9750 -3.9742 -3.9711 -3.9710 -1.7348 -1.7345 0.0339 0.0424 1.6818 1.6997 2.0970 2.1049 2.2045 2.2193 2.5056 2.5193 2.5576 2.5599 3.4905 3.5136 3.6314 3.6352 6.3477 6.3501 6.6140 6.6147 6.6821 6.6825 7.5696 7.5718 8.1975 8.2118 9.3753 9.3826 9.6722 9.6981 k = 0.0000 0.0000 0.0805 ( 12129 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9133 -6.9132 -4.0310 -4.0300 -3.9872 -3.9860 -3.9821 -3.9819 -1.7242 -1.7237 0.0347 0.0458 1.6673 1.6890 2.0670 2.0804 2.1718 2.1937 2.5641 2.5774 2.6203 2.6216 3.4568 3.4885 3.6323 3.6382 6.2887 6.2968 6.5538 6.5617 6.6676 6.6690 7.6059 7.6095 8.2424 8.2617 9.4066 9.4130 9.6825 9.7103 k = 0.0000 0.0000 0.1006 ( 12135 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9035 -6.9034 -4.0338 -4.0324 -4.0006 -3.9990 -3.9959 -3.9955 -1.7109 -1.7103 0.0354 0.0490 1.6476 1.6711 2.0415 2.0648 2.1468 2.1788 2.6258 2.6353 2.6800 2.6880 3.4151 3.4546 3.6404 3.6474 6.2060 6.2220 6.4883 6.5061 6.6516 6.6543 7.6462 7.6516 8.3042 8.3286 9.4349 9.4393 9.6950 9.7214 k = 0.0000 0.0000 0.1208 ( 12151 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8915 -6.8914 -4.0431 -4.0418 -4.0124 -4.0123 -4.0094 -4.0084 -1.6954 -1.6945 0.0355 0.0514 1.6228 1.6458 2.0219 2.0581 2.1324 2.1759 2.6857 2.6877 2.7377 2.7558 3.3714 3.4180 3.6546 3.6621 6.1019 6.1257 6.4208 6.4485 6.6355 6.6393 7.6876 7.6947 8.3843 8.4137 9.4579 9.4598 9.7089 9.7327 k = 0.0000 0.0000 0.1409 ( 12146 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8774 -6.8772 -4.0613 -4.0607 -4.0312 -4.0309 -4.0126 -4.0119 -1.6778 -1.6766 0.0344 0.0523 1.5935 1.6143 2.0092 2.0578 2.1318 2.1853 2.7280 2.7343 2.7961 2.8243 3.3338 3.3869 3.6740 3.6819 5.9812 6.0114 6.3512 6.3873 6.6197 6.6244 7.7281 7.7365 8.4833 8.5170 9.4750 9.4757 9.7240 9.7448 k = 0.0000 0.0000 0.1610 ( 12134 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8611 -6.8609 -4.0854 -4.0853 -4.0523 -4.0519 -4.0123 -4.0121 -1.6587 -1.6571 0.0316 0.0512 1.5610 1.5786 2.0044 2.0616 2.1464 2.2060 2.7471 2.7592 2.8596 2.8933 3.3124 3.3703 3.6980 3.7062 5.8483 5.8834 6.2783 6.3212 6.6045 6.6097 7.7666 7.7759 8.6001 8.6378 9.4860 9.4892 9.7400 9.7582 k = 0.0000 0.0000 0.1811 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8427 -6.8425 -4.1134 -4.1132 -4.0755 -4.0751 -4.0110 -4.0109 -1.6383 -1.6364 0.0266 0.0476 1.5266 1.5406 2.0082 2.0703 2.1742 2.2367 2.7381 2.7555 2.9269 2.9623 3.3158 3.3754 3.7265 3.7350 5.7069 5.7460 6.2012 6.2494 6.5896 6.5951 7.8030 7.8128 8.7330 8.7741 9.4939 9.4995 9.7569 9.7729 k = 0.0000 0.0000 0.2013 ( 12126 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8221 -6.8220 -4.1440 -4.1436 -4.1005 -4.1000 -4.0095 -4.0092 -1.6171 -1.6146 0.0190 0.0409 1.4916 1.5021 2.0212 2.0860 2.2117 2.2761 2.7012 2.7259 2.9956 3.0306 3.3452 3.4036 3.7592 3.7681 5.5598 5.6021 6.1196 6.1719 6.5746 6.5802 7.8378 7.8477 8.8795 8.9237 9.4992 9.5072 9.7752 9.7892 k = 0.0000 0.0000 0.2214 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7995 -6.7993 -4.1765 -4.1760 -4.1271 -4.1266 -4.0081 -4.0076 -1.5953 -1.5923 0.0083 0.0308 1.4571 1.4641 2.0439 2.1098 2.2556 2.3224 2.6438 2.6778 3.0641 3.0979 3.3949 3.4507 3.7961 3.8053 5.4089 5.4541 6.0334 6.0892 6.5594 6.5648 7.8714 7.8813 9.0366 9.0842 9.5025 9.5127 9.7953 9.8075 k = 0.0000 0.0000 0.2415 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7748 -6.7746 -4.2107 -4.2100 -4.1550 -4.1545 -4.0068 -4.0062 -1.5733 -1.5697 -0.0055 0.0173 1.4238 1.4276 2.0762 2.1426 2.3011 2.3720 2.5767 2.6218 3.1314 3.1636 3.4582 3.5111 3.8369 3.8464 5.2560 5.3041 5.9431 6.0017 6.5435 6.5488 7.9044 7.9140 9.2009 9.2521 9.5040 9.5164 9.8183 9.8284 k = 0.0000 0.0000 0.2616 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7480 -6.7478 -4.2460 -4.2453 -4.1840 -4.1834 -4.0060 -4.0053 -1.5514 -1.5472 -0.0224 0.0002 1.3925 1.3931 2.1182 2.1843 2.3373 2.4071 2.5232 2.5738 3.1972 3.2274 3.5298 3.5801 3.8815 3.8908 5.1025 5.1536 5.8491 5.9100 6.5267 6.5319 7.9372 7.9465 9.3666 9.4218 9.5046 9.5201 9.8465 9.8539 k = 0.0000 0.0000 0.2818 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7192 -6.7190 -4.2824 -4.2816 -4.2138 -4.2133 -4.0058 -4.0050 -1.5299 -1.5249 -0.0425 -0.0203 1.3611 1.3636 2.1693 2.2350 2.3392 2.3710 2.5434 2.5623 3.2609 3.2889 3.6065 3.6544 3.9290 3.9375 4.9499 5.0044 5.7518 5.8147 6.5090 6.5139 7.9703 7.9792 9.4894 9.5106 9.5402 9.5974 9.8853 9.8902 k = 0.0000 0.0000 0.3019 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.6884 -6.6881 -4.3194 -4.3186 -4.2443 -4.2437 -4.0065 -4.0055 -1.5088 -1.5032 -0.0656 -0.0440 1.3317 1.3374 2.2287 2.2890 2.2958 2.3012 2.6004 2.6084 3.3225 3.3481 3.6862 3.7320 3.9781 3.9849 4.7999 4.8589 5.6517 5.7164 6.4900 6.4947 8.0038 8.0122 9.4916 9.5103 9.6700 9.7339 9.9461 9.9558 k = 0.0000 0.0000 0.3220 ( 12126 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.6557 -6.6553 -4.3569 -4.3561 -4.2751 -4.2746 -4.0082 -4.0071 -1.4885 -1.4822 -0.0913 -0.0705 1.3050 1.3141 2.2111 2.2303 2.2997 2.3623 2.6665 2.6859 3.3818 3.4050 3.7676 3.8114 4.0258 4.0294 4.6559 4.7206 5.5495 5.6157 6.4698 6.4743 8.0380 8.0459 9.4852 9.5052 9.7601 9.8150 10.0080 10.0172 k = 0.0000 0.0000 0.3421 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.6210 -6.6206 -4.3947 -4.3938 -4.3062 -4.3056 -4.0111 -4.0100 -1.4690 -1.4620 -0.1194 -0.0995 1.2811 1.2937 2.1301 2.1597 2.3752 2.4370 2.7460 2.7705 3.4389 3.4596 3.8497 3.8915 4.0638 4.0655 4.5248 4.5970 5.4457 5.5132 6.4482 6.4525 8.0730 8.0803 9.4759 9.4973 9.8111 9.8563 10.0383 10.0399 k = 0.0000 0.0000 0.3623 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.5843 -6.5839 -4.4325 -4.4316 -4.3372 -4.3366 -4.0154 -4.0142 -1.4504 -1.4426 -0.1496 -0.1307 1.2598 1.2763 2.0514 2.0894 2.4579 2.5184 2.8338 2.8608 3.4939 3.5118 3.9318 3.9711 4.0731 4.0795 4.4246 4.5033 5.3411 5.4095 6.4251 6.4293 8.1087 8.1156 9.4640 9.4867 9.8429 9.8828 10.0568 10.0657 k = 0.0000 0.0000 0.3824 ( 12140 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.5459 -6.5454 -4.4703 -4.4694 -4.3680 -4.3674 -4.0213 -4.0201 -1.4327 -1.4242 -0.1814 -0.1636 1.2407 1.2614 1.9771 2.0225 2.5465 2.6055 2.9280 2.9562 3.5465 3.5610 4.0132 4.0268 4.0377 4.0609 4.3852 4.4596 5.2364 5.3055 6.4005 6.4045 8.1453 8.1516 9.4493 9.4732 9.8655 9.9026 10.0738 10.0891 k = 0.0000 0.0000 0.4025 ( 12142 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.5056 -6.5051 -4.5078 -4.5069 -4.3984 -4.3979 -4.0290 -4.0278 -1.4158 -1.4067 -0.2146 -0.1979 1.2236 1.2489 1.9086 1.9609 2.6395 2.6969 3.0275 3.0561 3.5959 3.6055 3.9394 3.9593 4.0938 4.1327 4.4032 4.4651 5.1330 5.2022 6.3744 6.3783 8.1827 8.1884 9.4319 9.4569 9.8823 9.9178 10.0896 10.1109 k = 0.0000 0.0000 0.4226 ( 12146 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.4636 -6.4630 -4.5449 -4.5440 -4.4283 -4.4277 -4.0388 -4.0375 -1.3996 -1.3899 -0.2489 -0.2333 1.2077 1.2379 1.8470 1.9060 2.7351 2.7907 3.1317 3.1602 3.6376 3.6380 3.8308 3.8681 4.1726 4.2094 4.4464 4.4969 5.0333 5.1013 6.3468 6.3506 8.2208 8.2259 9.4117 9.4376 9.8943 9.9285 10.1047 10.1315 k = 0.0000 0.0000 0.4428 ( 12134 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.4198 -6.4193 -4.5816 -4.5807 -4.4575 -4.4569 -4.0506 -4.0493 -1.3841 -1.3739 -0.2840 -0.2694 1.1927 1.2279 1.7938 1.8592 2.8302 2.8834 3.2401 3.2680 3.6310 3.6382 3.7596 3.8097 4.2494 4.2844 4.4956 4.5345 4.9422 5.0058 6.3176 6.3213 8.2595 8.2639 9.3885 9.4152 9.9012 9.9340 10.1196 10.1512 k = 0.0000 0.0000 0.4629 ( 12130 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.3744 -6.3738 -4.6177 -4.6168 -4.4858 -4.4852 -4.0648 -4.0635 -1.3691 -1.3584 -0.3196 -0.3060 1.1778 1.2177 1.7502 1.8214 2.9183 2.9675 3.3519 3.3788 3.5604 3.5662 3.7766 3.8156 4.3236 4.3569 4.5389 4.5591 4.8716 4.9221 6.2869 6.2906 8.2986 8.3023 9.3622 9.3897 9.9025 9.9336 10.1347 10.1706 k = 0.0000 0.0000 0.4830 ( 12126 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.3274 -6.3268 -4.6532 -4.6522 -4.5130 -4.5125 -4.0814 -4.0801 -1.3543 -1.3433 -0.3555 -0.3428 1.1626 1.2067 1.7174 1.7935 2.9852 3.0253 3.4622 3.4802 3.4918 3.5088 3.8177 3.8495 4.3940 4.4258 4.5481 4.5604 4.8426 4.8649 6.2548 6.2585 8.3378 8.3408 9.3327 9.3610 9.8975 9.9264 10.1507 10.1901 k = 0.0000 0.0000 0.5032 ( 12126 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.2790 -6.2783 -4.6880 -4.6871 -4.5392 -4.5386 -4.1005 -4.0992 -1.3397 -1.3284 -0.3915 -0.3797 1.1470 1.1940 1.6962 1.7758 3.0042 3.0263 3.4661 3.4666 3.5880 3.6126 3.8616 3.8893 4.4505 4.4861 4.5063 4.5465 4.8527 4.8598 6.2214 6.2251 8.3769 8.3790 9.2999 9.3289 9.8857 9.9120 10.1679 10.2102 k = 0.0000 0.0000 0.5233 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.2291 -6.2283 -4.7221 -4.7212 -4.5640 -4.5634 -4.1222 -4.1209 -1.3249 -1.3135 -0.4275 -0.4165 1.1310 1.1797 1.6868 1.7685 2.9602 2.9635 3.5029 3.5136 3.7087 3.7306 3.9041 3.9281 4.4103 4.4747 4.5385 4.5666 4.8803 4.9026 6.1868 6.1905 8.4155 8.4165 9.2635 9.2933 9.8669 9.8904 10.1869 10.2314 k = 0.0000 0.0000 0.5434 ( 12106 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.1778 -6.1771 -4.7556 -4.7546 -4.5875 -4.5869 -4.1464 -4.1451 -1.3099 -1.2984 -0.4633 -0.4530 1.1151 1.1643 1.6888 1.7712 2.8660 2.8743 3.5819 3.5940 3.8319 3.8487 3.9431 3.9608 4.3417 4.4137 4.5978 4.6226 4.9271 4.9553 6.1511 6.1549 8.4528 8.4529 9.2234 9.2540 9.8416 9.8621 10.2078 10.2540 k = 0.0000 0.0000 0.5635 ( 12098 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.1254 -6.1245 -4.7883 -4.7873 -4.6094 -4.6088 -4.1731 -4.1719 -1.2944 -1.2830 -0.4987 -0.4892 1.1000 1.1485 1.7014 1.7832 2.7552 2.7701 3.6763 3.6797 3.9460 3.9567 3.9771 3.9981 4.2921 4.3597 4.6551 4.6771 4.9812 5.0113 6.1145 6.1184 8.4870 8.4884 9.1794 9.2110 9.8105 9.8280 10.2307 10.2782 k = 0.0000 0.0000 0.5837 ( 12094 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.0718 -6.0709 -4.8204 -4.8193 -4.6297 -4.6290 -4.2022 -4.2010 -1.2783 -1.2670 -0.5338 -0.5249 1.0864 1.1336 1.7234 1.8038 2.6402 2.6592 3.7449 3.7605 3.9586 4.0120 4.0826 4.1020 4.2808 4.3305 4.7086 4.7276 5.0375 5.0679 6.0772 6.0813 8.5182 8.5212 9.1313 9.1639 9.7748 9.7892 10.2559 10.3042 k = 0.0000 0.0000 0.6038 ( 12090 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.0172 -6.0163 -4.8519 -4.8508 -4.6482 -4.6475 -4.2336 -4.2324 -1.2614 -1.2504 -0.5684 -0.5600 1.0752 1.1207 1.7536 1.8322 2.5249 2.5467 3.7603 3.7805 3.9888 4.0660 4.2088 4.2157 4.3112 4.3353 4.7577 4.7734 5.0937 5.1236 6.0394 6.0439 8.5452 8.5500 9.0789 9.1127 9.7361 9.7474 10.2831 10.3320 k = 0.0000 0.0000 0.6239 ( 12094 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9618 -5.9608 -4.8830 -4.8818 -4.6648 -4.6641 -4.2670 -4.2659 -1.2438 -1.2330 -0.6024 -0.5946 1.0670 1.1108 1.7911 1.8675 2.4111 2.4349 3.7232 3.7246 4.0706 4.1420 4.3144 4.3341 4.3731 4.3828 4.8023 4.8140 5.1486 5.1776 6.0014 6.0064 8.5665 8.5733 9.0221 9.0573 9.6963 9.7042 10.3122 10.3612 k = 0.0000 0.0000 0.6440 ( 12110 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9057 -5.9046 -4.9137 -4.9125 -4.6794 -4.6787 -4.3021 -4.3010 -1.2252 -1.2147 -0.6359 -0.6286 1.0625 1.1047 1.8349 1.9092 2.2999 2.3252 3.6406 3.6554 4.1626 4.2220 4.3974 4.4358 4.4605 4.4869 4.8425 4.8491 5.2017 5.2295 5.9636 5.9691 8.5802 8.5894 8.9610 8.9977 9.6579 9.6623 10.3425 10.3915 k = 0.0000 0.0000 0.6642 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8491 -5.8479 -4.9443 -4.9431 -4.6919 -4.6911 -4.3386 -4.3375 -1.2057 -1.1956 -0.6688 -0.6619 1.0623 1.1029 1.8843 1.9564 2.1918 2.2183 3.5471 3.5728 4.2475 4.2947 4.4855 4.5231 4.5819 4.5980 4.8786 4.8787 5.2525 5.2790 5.9261 5.9324 8.5846 8.5963 8.8958 8.9341 9.6236 9.6244 10.3680 10.3895 k = 0.0000 0.0000 0.6843 ( 12128 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7921 -5.7909 -4.9750 -4.9737 -4.7020 -4.7013 -4.3760 -4.3749 -1.1853 -1.1756 -0.7011 -0.6945 1.0668 1.1060 1.9388 2.0086 2.0877 2.1149 3.4499 3.4829 4.3221 4.3590 4.5821 4.6235 4.6998 4.7050 4.9026 4.9129 5.3008 5.3260 5.8895 5.8966 8.5782 8.5926 8.8271 8.8669 9.5937 9.5963 10.3232 10.3292 k = 0.0000 0.0000 0.7044 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7350 -5.7337 -5.0061 -5.0047 -4.7098 -4.7090 -4.4139 -4.4128 -1.1640 -1.1547 -0.7328 -0.7265 1.0764 1.1143 1.9862 1.9977 2.0154 2.0667 3.3514 3.3896 4.3883 4.4178 4.6816 4.7287 4.8009 4.8114 4.9225 4.9502 5.3465 5.3704 5.8538 5.8622 8.5605 8.5774 8.7559 8.7972 9.5729 9.5785 10.2595 10.2639 k = 0.0000 0.0000 0.7245 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6780 -5.6767 -5.0378 -5.0364 -4.7150 -4.7142 -4.4516 -4.4505 -1.1418 -1.1329 -0.7639 -0.7578 1.0912 1.1281 1.8903 1.9197 2.0611 2.1279 3.2528 3.2949 4.4487 4.4732 4.7730 4.8296 4.8787 4.9053 4.9513 5.0010 5.3896 5.4123 5.8195 5.8295 8.5322 8.5516 8.6835 8.7261 9.5637 9.5716 10.1928 10.1965 k = 0.0000 0.0000 0.7447 ( 12120 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6215 -5.6201 -5.0706 -5.0691 -4.7174 -4.7166 -4.4887 -4.4876 -1.1187 -1.1104 -0.7945 -0.7885 1.1116 1.1476 1.7987 1.8286 2.1282 2.1932 3.1548 3.1999 4.5051 4.5263 4.8364 4.8960 4.9486 4.9652 5.0291 5.0683 5.4300 5.4518 5.7866 5.7986 8.4958 8.5175 8.6119 8.6553 9.5663 9.5759 10.1252 10.1289 k = 0.0000 0.0000 0.7648 ( 12126 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5656 -5.5641 -5.1047 -5.1032 -4.7170 -4.7161 -4.5244 -4.5233 -1.0949 -1.0870 -0.8244 -0.8186 1.1376 1.1729 1.7118 1.7422 2.1989 2.2623 3.0578 3.1054 4.5584 4.5774 4.8620 4.9063 5.0277 5.0490 5.1143 5.1389 5.4678 5.4892 5.7554 5.7698 8.4550 8.4790 8.5432 8.5871 9.5801 9.5906 10.0585 10.0626 k = 0.0000 0.0000 0.7849 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5107 -5.5091 -5.1407 -5.1391 -4.7134 -4.7124 -4.5583 -4.5572 -1.0704 -1.0629 -0.8539 -0.8480 1.1694 1.2040 1.6298 1.6607 2.2729 2.3348 2.9622 3.0119 4.6089 4.6266 4.8649 4.8987 5.1067 5.1315 5.1884 5.2018 5.5029 5.5244 5.7258 5.7429 8.4144 8.4408 8.4802 8.5239 9.6035 9.6144 9.9936 9.9984 k = 0.0000 0.0000 0.8050 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4571 -5.4555 -5.1787 -5.1771 -4.7065 -4.7055 -4.5896 -4.5885 -1.0453 -1.0381 -0.8827 -0.8769 1.2070 1.2410 1.5529 1.5842 2.3501 2.4105 2.8683 2.9198 4.6565 4.6736 4.8550 4.8824 5.1766 5.2026 5.2478 5.2514 5.5355 5.5577 5.6977 5.7177 8.3786 8.4076 8.4255 8.4685 9.6349 9.6457 9.9314 9.9371 k = 0.0000 0.0000 0.8252 ( 12128 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4051 -5.4035 -5.2191 -5.2174 -4.6961 -4.6951 -4.6180 -4.6169 -1.0195 -1.0127 -0.9111 -0.9052 1.2504 1.2839 1.4813 1.5131 2.4302 2.4892 2.7762 2.8294 4.7010 4.7181 4.8361 4.8595 5.2329 5.2584 5.2845 5.2898 5.5655 5.5889 5.6709 5.6936 8.3516 8.3820 8.3834 8.4237 9.6729 9.6832 9.8723 9.8790 k = 0.0000 0.0000 0.8453 ( 12140 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3551 -5.3535 -5.2620 -5.2603 -4.6821 -4.6810 -4.6430 -4.6419 -0.9932 -0.9867 -0.9390 -0.9329 1.2996 1.3326 1.4151 1.4473 2.5130 2.5706 2.6862 2.7409 4.7419 4.7595 4.8103 4.8309 5.2731 5.2964 5.2994 5.3125 5.5932 5.6178 5.6451 5.6695 8.3369 8.3519 8.3715 8.3916 9.7163 9.7259 9.8165 9.8242 k = 0.0000 0.0000 0.8654 ( 12156 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3073 -5.3073 -5.3057 -5.3057 -4.6644 -4.6644 -4.6633 -4.6633 -0.9664 -0.9664 -0.9601 -0.9601 1.3545 1.3545 1.3871 1.3871 2.5984 2.5984 2.6546 2.6546 4.7785 4.7785 4.7973 4.7973 5.2955 5.2955 5.3148 5.3148 5.6194 5.6194 5.6446 5.6446 8.3367 8.3367 8.3740 8.3740 9.7644 9.7644 9.7731 9.7731 k = 0.0000 0.0000 0.8654 ( 12156 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3073 -5.3073 -5.3057 -5.3057 -4.6644 -4.6644 -4.6633 -4.6633 -0.9664 -0.9664 -0.9601 -0.9601 1.3545 1.3545 1.3871 1.3871 2.5984 2.5984 2.6546 2.6546 4.7785 4.7785 4.7973 4.7973 5.2955 5.2955 5.3148 5.3148 5.6194 5.6194 5.6446 5.6446 8.3367 8.3367 8.3740 8.3740 9.7644 9.7644 9.7731 9.7731 k =-0.0114 0.0161 0.8654 ( 12138 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3074 -5.3074 -5.3058 -5.3058 -4.6651 -4.6651 -4.6641 -4.6641 -0.9633 -0.9633 -0.9570 -0.9570 1.3550 1.3550 1.3876 1.3876 2.5991 2.5991 2.6553 2.6553 4.7734 4.7734 4.7922 4.7922 5.2938 5.2938 5.3137 5.3137 5.6157 5.6157 5.6411 5.6411 8.3418 8.3418 8.3791 8.3791 9.7709 9.7709 9.7800 9.7800 k =-0.0228 0.0322 0.8654 ( 12120 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3078 -5.3078 -5.3061 -5.3061 -4.6674 -4.6674 -4.6663 -4.6663 -0.9542 -0.9542 -0.9478 -0.9478 1.3566 1.3566 1.3890 1.3890 2.6014 2.6014 2.6577 2.6577 4.7579 4.7579 4.7770 4.7770 5.2888 5.2888 5.3105 5.3105 5.6046 5.6046 5.6310 5.6310 8.3567 8.3567 8.3941 8.3941 9.7902 9.7902 9.8002 9.8002 k =-0.0342 0.0483 0.8654 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3084 -5.3084 -5.3067 -5.3067 -4.6709 -4.6709 -4.6698 -4.6698 -0.9391 -0.9391 -0.9326 -0.9326 1.3592 1.3592 1.3913 1.3913 2.6052 2.6052 2.6616 2.6616 4.7324 4.7324 4.7520 4.7520 5.2807 5.2807 5.3050 5.3050 5.5868 5.5868 5.6146 5.6146 8.3808 8.3808 8.4185 8.4185 9.8217 9.8217 9.8330 9.8330 k =-0.0455 0.0643 0.8654 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3094 -5.3094 -5.3078 -5.3078 -4.6756 -4.6756 -4.6745 -4.6745 -0.9183 -0.9183 -0.9116 -0.9116 1.3629 1.3629 1.3946 1.3946 2.6105 2.6105 2.6670 2.6670 4.6970 4.6970 4.7177 4.7177 5.2695 5.2695 5.2974 5.2974 5.5631 5.5631 5.5929 5.5929 8.4132 8.4132 8.4511 8.4511 9.8642 9.8642 9.8770 9.8770 k =-0.0569 0.0804 0.8654 ( 12126 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3111 -5.3111 -5.3094 -5.3094 -4.6810 -4.6810 -4.6799 -4.6799 -0.8921 -0.8921 -0.8851 -0.8851 1.3676 1.3676 1.3989 1.3989 2.6172 2.6172 2.6740 2.6740 4.6523 4.6523 4.6747 4.6747 5.2556 5.2556 5.2875 5.2875 5.5346 5.5346 5.5670 5.5670 8.4527 8.4527 8.4908 8.4908 9.9158 9.9158 9.9301 9.9301 k =-0.0683 0.0965 0.8654 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3135 -5.3135 -5.3118 -5.3118 -4.6869 -4.6869 -4.6858 -4.6858 -0.8607 -0.8607 -0.8534 -0.8534 1.3735 1.3735 1.4041 1.4041 2.6254 2.6254 2.6825 2.6825 4.5991 4.5991 4.6238 4.6238 5.2391 5.2391 5.2756 5.2756 5.5023 5.5023 5.5378 5.5378 8.4981 8.4981 8.5364 8.5364 9.9737 9.9737 9.9890 9.9890 k =-0.0797 0.1126 0.8654 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3169 -5.3169 -5.3153 -5.3153 -4.6927 -4.6927 -4.6916 -4.6916 -0.8246 -0.8246 -0.8169 -0.8169 1.3805 1.3805 1.4104 1.4104 2.6350 2.6350 2.6925 2.6925 4.5384 4.5384 4.5660 4.5660 5.2200 5.2200 5.2617 5.2617 5.4671 5.4671 5.5063 5.5063 8.5479 8.5479 8.5865 8.5865 10.0337 10.0337 10.0495 10.0495 k =-0.0911 0.1287 0.8654 ( 12116 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3217 -5.3217 -5.3200 -5.3200 -4.6980 -4.6980 -4.6969 -4.6969 -0.7842 -0.7842 -0.7762 -0.7762 1.3886 1.3886 1.4176 1.4176 2.6461 2.6461 2.7039 2.7039 4.4713 4.4713 4.5023 4.5023 5.1986 5.1986 5.2458 5.2458 5.4298 5.4298 5.4734 5.4734 8.6009 8.6009 8.6398 8.6398 10.0894 10.0894 10.1049 10.1049 k =-0.1025 0.1448 0.8654 ( 12104 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3279 -5.3279 -5.3263 -5.3263 -4.7023 -4.7023 -4.7012 -4.7012 -0.7402 -0.7402 -0.7317 -0.7317 1.3981 1.3981 1.4260 1.4260 2.6584 2.6584 2.7167 2.7167 4.3991 4.3991 4.4338 4.4338 5.1750 5.1750 5.2282 5.2282 5.3911 5.3911 5.4397 5.4397 8.6557 8.6557 8.6950 8.6950 10.1309 10.1309 10.1458 10.1458 k =-0.1139 0.1609 0.8654 ( 12120 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3359 -5.3359 -5.3344 -5.3344 -4.7051 -4.7051 -4.7040 -4.7040 -0.6932 -0.6932 -0.6841 -0.6841 1.4089 1.4089 1.4356 1.4356 2.6721 2.6721 2.7309 2.7309 4.3231 4.3231 4.3618 4.3618 5.1492 5.1492 5.2088 5.2088 5.3517 5.3517 5.4057 5.4057 8.7112 8.7112 8.7509 8.7509 10.1443 10.1443 10.1607 10.1607 k =-0.1253 0.1770 0.8654 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3459 -5.3459 -5.3444 -5.3444 -4.7059 -4.7059 -4.7049 -4.7049 -0.6437 -0.6437 -0.6341 -0.6341 1.4212 1.4212 1.4465 1.4465 2.6871 2.6871 2.7464 2.7464 4.2448 4.2448 4.2873 4.2873 5.1216 5.1216 5.1878 5.1878 5.3122 5.3122 5.3718 5.3718 8.7659 8.7659 8.8061 8.8061 10.1195 10.1195 10.1411 10.1411 k =-0.1253 0.1770 0.8654 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3459 -5.3459 -5.3444 -5.3444 -4.7059 -4.7059 -4.7049 -4.7049 -0.6437 -0.6437 -0.6341 -0.6341 1.4212 1.4212 1.4465 1.4465 2.6871 2.6871 2.7464 2.7464 4.2448 4.2448 4.2873 4.2873 5.1216 5.1216 5.1878 5.1878 5.3122 5.3122 5.3718 5.3718 8.7659 8.7659 8.8061 8.8061 10.1195 10.1195 10.1411 10.1411 k =-0.1334 0.1885 0.8513 ( 12106 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3746 -5.3731 -5.3352 -5.3338 -4.7296 -4.7285 -4.6792 -4.6782 -0.6313 -0.6210 -0.5831 -0.5733 1.3995 1.4234 1.4657 1.4896 2.6414 2.7015 2.7571 2.8157 4.1553 4.2019 4.2187 4.2625 5.0849 5.0936 5.1643 5.1703 5.2797 5.2897 5.3457 5.3651 8.8048 8.8086 8.8467 8.8484 10.0508 10.0768 10.1105 10.1358 k =-0.1416 0.2000 0.8372 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4026 -5.4011 -5.3291 -5.3277 -4.7526 -4.7516 -4.6476 -4.6467 -0.6196 -0.6084 -0.5205 -0.5104 1.3835 1.4062 1.5116 1.5343 2.5981 2.6593 2.8274 2.8857 4.0636 4.1140 4.1910 4.2357 5.0296 5.0421 5.1253 5.1384 5.2593 5.2684 5.3391 5.3668 8.8460 8.8564 8.8926 8.8943 9.9617 9.9906 10.0957 10.1243 k =-0.1497 0.2115 0.8231 ( 12110 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4300 -5.4285 -5.3269 -5.3256 -4.7750 -4.7740 -4.6120 -4.6110 -0.6090 -0.5969 -0.4559 -0.4456 1.3736 1.3947 1.5590 1.5804 2.5573 2.6195 2.8981 2.9561 3.9709 4.0246 4.1617 4.2070 4.9618 4.9754 5.0692 5.0856 5.2522 5.2585 5.3420 5.3723 8.8876 8.9073 8.9407 8.9450 9.8589 9.8884 10.0780 10.1091 k =-0.1578 0.2230 0.8090 ( 12104 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4565 -5.4550 -5.3280 -5.3268 -4.7967 -4.7958 -4.5730 -4.5721 -0.5998 -0.5867 -0.3897 -0.3790 1.3699 1.3894 1.6077 1.6277 2.5190 2.5822 2.9688 3.0263 3.8782 3.9347 4.1311 4.1763 4.8855 4.8992 5.0022 5.0177 5.2525 5.2569 5.3483 5.3793 8.9271 8.9576 8.9907 9.0003 9.7499 9.7778 10.0592 10.0921 k =-0.1660 0.2345 0.7949 ( 12110 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4822 -5.4807 -5.3318 -5.3306 -4.8177 -4.8167 -4.5314 -4.5305 -0.5923 -0.5781 -0.3220 -0.3111 1.3727 1.3903 1.6573 1.6759 2.4835 2.5474 3.0390 3.0958 3.7864 3.8452 4.0990 4.1434 4.8032 4.8165 4.9289 4.9413 5.2553 5.2594 5.3556 5.3868 8.9607 8.9999 9.0451 9.0585 9.6420 9.6664 10.0402 10.0746 k =-0.1741 0.2460 0.7808 ( 12104 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5069 -5.5055 -5.3376 -5.3365 -4.8378 -4.8369 -4.4879 -4.4871 -0.5867 -0.5714 -0.2532 -0.2419 1.3820 1.3975 1.7078 1.7249 2.4507 2.5153 3.1078 3.1636 3.6967 3.7571 4.0653 4.1080 4.7167 4.7292 4.8522 4.8603 5.2587 5.2636 5.3630 5.3941 8.9825 9.0259 9.1044 9.1187 9.5441 9.5622 10.0219 10.0574 k =-0.1823 0.2575 0.7667 ( 12102 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5305 -5.5291 -5.3449 -5.3439 -4.8571 -4.8562 -4.4434 -4.4425 -0.5832 -0.5668 -0.1836 -0.1719 1.3977 1.4110 1.7588 1.7743 2.4208 2.4860 3.1742 3.2279 3.6109 3.6717 4.0299 4.0696 4.6273 4.6386 4.7737 4.7781 5.2621 5.2682 5.3702 5.4011 8.9832 9.0265 9.1665 9.1794 9.4675 9.4761 10.0048 10.0412 k =-0.1904 0.2690 0.7526 ( 12109 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5531 -5.5517 -5.3533 -5.3524 -4.8755 -4.8746 -4.3983 -4.3973 -0.5818 -0.5641 -0.1134 -0.1014 1.4198 1.4307 1.8101 1.8240 2.3938 2.4594 3.2354 3.2845 3.5331 3.5910 3.9925 4.0277 4.5360 4.5461 4.6921 4.7002 5.2653 5.2726 5.3769 5.4076 8.9523 8.9921 9.2292 9.2387 9.4185 9.4239 9.9888 10.0262 k =-0.1986 0.2805 0.7385 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5745 -5.5731 -5.3623 -5.3615 -4.8929 -4.8920 -4.3532 -4.3522 -0.5825 -0.5636 -0.0432 -0.0307 1.4480 1.4563 1.8615 1.8736 2.3698 2.4357 3.2823 3.3214 3.4773 3.5211 3.9530 3.9818 4.4438 4.4528 4.6109 4.6271 5.2681 5.2766 5.3831 5.4136 8.8886 8.9239 9.2902 9.2933 9.3971 9.4095 9.9737 10.0120 k =-0.2067 0.2920 0.7244 ( 12116 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5946 -5.5933 -5.3717 -5.3709 -4.9093 -4.9084 -4.3088 -4.3077 -0.5851 -0.5650 0.0268 0.0397 1.4819 1.4876 1.9126 1.9229 2.3490 2.4150 3.2796 3.3249 3.4654 3.4872 3.9109 3.9322 4.3515 4.3603 4.5335 4.5594 5.2704 5.2800 5.3888 5.4192 8.8025 8.8342 9.3309 9.3483 9.4060 9.4184 9.9587 9.9977 k =-0.2149 0.3036 0.7103 ( 12126 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6135 -5.6121 -5.3811 -5.3804 -4.9247 -4.9238 -4.2654 -4.2642 -0.5894 -0.5681 0.0959 0.1093 1.5209 1.5244 1.9631 1.9716 2.3315 2.3973 3.2247 3.2890 3.4817 3.5094 3.8641 3.8819 4.2601 4.2705 4.4620 4.4985 5.2723 5.2827 5.3941 5.4242 8.7059 8.7344 9.3486 9.3877 9.4338 9.4553 9.9430 9.9822 k =-0.2230 0.3151 0.6962 ( 12120 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6310 -5.6297 -5.3904 -5.3897 -4.9390 -4.9381 -4.2235 -4.2223 -0.5952 -0.5727 0.1637 0.1775 1.5633 1.5671 2.0125 2.0193 2.3176 2.3827 3.1577 3.2286 3.5138 3.5379 3.8091 3.8376 4.1716 4.1861 4.3982 4.4453 5.2736 5.2849 5.3988 5.4287 8.6064 8.6321 9.3547 9.3995 9.4810 9.5046 9.9257 9.9645 k =-0.2312 0.3266 0.6821 ( 12120 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6471 -5.6458 -5.3994 -5.3988 -4.9521 -4.9513 -4.1836 -4.1823 -0.6021 -0.5785 0.2296 0.2439 1.6084 1.6149 2.0605 2.0656 2.3074 2.3714 3.0902 3.1636 3.5343 3.5575 3.7507 3.7997 4.0894 4.1117 4.3432 4.4003 5.2745 5.2864 5.4032 5.4329 8.5084 8.5313 9.3541 9.3990 9.5312 9.5545 9.9065 9.9442 k =-0.2393 0.3381 0.6680 ( 12135 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6618 -5.6606 -5.4079 -5.4073 -4.9641 -4.9633 -4.1460 -4.1447 -0.6098 -0.5852 0.2929 0.3076 1.6561 1.6665 2.1064 2.1097 2.3013 2.3635 3.0257 3.1000 3.5253 3.5616 3.6984 3.7634 4.0186 4.0551 4.2977 4.3633 5.2750 5.2875 5.4071 5.4367 8.4144 8.4347 9.3478 9.3914 9.5784 9.6016 9.8861 9.9224 k =-0.2475 0.3496 0.6539 ( 12135 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6751 -5.6738 -5.4158 -5.4152 -4.9750 -4.9741 -4.1112 -4.1098 -0.6179 -0.5924 0.3529 0.3680 1.7058 1.7205 2.1494 2.1509 2.3001 2.3591 2.9657 3.0397 3.4922 3.5325 3.6596 3.7192 3.9669 4.0237 4.2622 4.3340 5.2751 5.2881 5.4107 5.4401 8.3263 8.3441 9.3368 9.3783 9.6208 9.6446 9.8655 9.9004 k =-0.2556 0.3611 0.6398 ( 12135 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6868 -5.6856 -5.4230 -5.4224 -4.9846 -4.9838 -4.0795 -4.0780 -0.6261 -0.5998 0.4087 0.4242 1.7561 1.7758 2.1866 2.1893 2.3048 2.3585 2.9112 2.9839 3.4451 3.4773 3.6206 3.6625 3.9404 4.0147 4.2368 4.3116 5.2750 5.2883 5.4139 5.4432 8.2455 8.2608 9.3226 9.3615 9.6577 9.6827 9.8460 9.8798 k =-0.2638 0.3726 0.6257 ( 12131 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6971 -5.6959 -5.4294 -5.4288 -4.9930 -4.9922 -4.0513 -4.0497 -0.6340 -0.6070 0.4596 0.4753 1.8057 1.8309 2.2161 2.2240 2.3162 2.3619 2.8635 2.9335 3.3916 3.4138 3.5692 3.5984 3.9358 4.0174 4.2219 4.2955 5.2746 5.2882 5.4168 5.4459 8.1731 8.1860 9.3065 9.3426 9.6888 9.7156 9.8283 9.8618 k =-0.2719 0.3841 0.6116 ( 12130 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7058 -5.7046 -5.4349 -5.4343 -5.0001 -4.9993 -4.0269 -4.0252 -0.6413 -0.6137 0.5046 0.5206 1.8529 1.8842 2.2382 2.2530 2.3337 2.3689 2.8235 2.8889 3.3366 3.3518 3.5103 3.5332 3.9428 4.0222 4.2169 4.2847 5.2741 5.2880 5.4193 5.4483 8.1101 8.1206 9.2901 9.3234 9.7136 9.7430 9.8129 9.8470 k =-0.2800 0.3956 0.5975 ( 12131 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7130 -5.7118 -5.4394 -5.4389 -5.0059 -5.0051 -4.0064 -4.0047 -0.6477 -0.6197 0.5429 0.5591 1.8958 1.9335 2.2545 2.2757 2.3540 2.3788 2.7925 2.8509 3.2823 3.2975 3.4520 3.4717 3.9534 4.0248 4.2198 4.2782 5.2736 5.2876 5.4214 5.4503 8.0574 8.0657 9.2748 9.3054 9.7323 9.7653 9.8003 9.8358 k =-0.2882 0.4071 0.5834 ( 12127 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7185 -5.7174 -5.4431 -5.4426 -5.0105 -5.0097 -3.9903 -3.9885 -0.6530 -0.6245 0.5736 0.5901 1.9322 1.9764 2.2673 2.2922 2.3730 2.3892 2.7713 2.8196 3.2328 3.2538 3.4005 3.4178 3.9634 4.0250 4.2271 4.2748 5.2731 5.2872 5.4231 5.4520 8.0157 8.0219 9.2618 9.2900 9.7450 9.7823 9.7907 9.8283 k =-0.2963 0.4186 0.5693 ( 12129 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7225 -5.7214 -5.4457 -5.4452 -5.0138 -5.0130 -3.9786 -3.9768 -0.6569 -0.6282 0.5962 0.6128 1.9602 2.0099 2.2772 2.3034 2.3878 2.3979 2.7602 2.7952 3.1936 3.2213 3.3603 3.3751 3.9710 4.0238 4.2353 4.2732 5.2726 5.2869 5.4243 5.4532 7.9857 7.9898 9.2518 9.2783 9.7525 9.7830 9.7957 9.8238 k =-0.3045 0.4302 0.5552 ( 12131 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7249 -5.7238 -5.4472 -5.4468 -5.0157 -5.0150 -3.9716 -3.9697 -0.6593 -0.6304 0.6100 0.6266 1.9778 2.0315 2.2839 2.3099 2.3973 2.4030 2.7582 2.7773 3.1683 3.2012 3.3349 3.3474 3.9757 4.0225 4.2415 4.2725 5.2724 5.2867 5.4251 5.4539 7.9677 7.9701 9.2456 9.2709 9.7563 9.7787 9.8037 9.8213 k =-0.3126 0.4417 0.5411 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7257 -5.7246 -5.4478 -5.4473 -5.0164 -5.0156 -3.9692 -3.9673 -0.6602 -0.6312 0.6146 0.6313 1.9838 2.0389 2.2862 2.3120 2.4006 2.4046 2.7615 2.7676 3.1596 3.1943 3.3262 3.3377 3.9772 4.0220 4.2438 4.2722 5.2723 5.2866 5.4253 5.4542 7.9620 7.9633 9.2435 9.2684 9.7574 9.7773 9.8067 9.8202 k =-0.3126 0.4417 0.5411 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7257 -5.7246 -5.4478 -5.4473 -5.0164 -5.0156 -3.9692 -3.9673 -0.6602 -0.6312 0.6146 0.6313 1.9838 2.0389 2.2862 2.3120 2.4006 2.4046 2.7615 2.7676 3.1596 3.1943 3.3262 3.3377 3.9772 4.0220 4.2438 4.2722 5.2723 5.2866 5.4253 5.4542 7.9620 7.9633 9.2435 9.2684 9.7574 9.7773 9.8067 9.8202 k =-0.3044 0.4300 0.5269 ( 12130 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7448 -5.7437 -5.4074 -5.4069 -5.0293 -5.0285 -3.9667 -3.9648 -0.6771 -0.6483 0.6327 0.6515 1.9648 2.0105 2.2348 2.2658 2.4135 2.4174 2.7521 2.7563 3.1015 3.1336 3.2754 3.2856 4.0188 4.0710 4.2761 4.3135 5.2807 5.2922 5.4336 5.4606 8.0027 8.0048 9.3056 9.3272 9.7927 9.8040 9.8875 9.8898 k =-0.2962 0.4184 0.5126 ( 12132 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7714 -5.7703 -5.3657 -5.3651 -5.0326 -5.0318 -3.9645 -3.9626 -0.6964 -0.6681 0.6415 0.6623 1.9494 1.9830 2.1846 2.2251 2.4240 2.4338 2.7529 2.7530 3.0525 3.0797 3.2219 3.2303 4.0636 4.1217 4.3142 4.3595 5.2829 5.2914 5.4366 5.4617 8.0448 8.0475 9.3571 9.3748 9.7755 9.7847 9.9777 9.9807 k =-0.2879 0.4068 0.4984 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8047 -5.8036 -5.3227 -5.3222 -5.0269 -5.0262 -3.9626 -3.9606 -0.7182 -0.6905 0.6419 0.6645 1.9363 1.9552 2.1384 2.1916 2.4312 2.4455 2.7542 2.7627 3.0190 3.0378 3.1669 3.1731 4.1111 4.1739 4.3570 4.4095 5.2786 5.2839 5.4342 5.4572 8.0882 8.0916 9.3964 9.4095 9.7400 9.7505 10.0623 10.0676 k =-0.2797 0.3952 0.4842 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8436 -5.8426 -5.2786 -5.2780 -5.0135 -5.0128 -3.9611 -3.9590 -0.7424 -0.7155 0.6347 0.6590 1.9233 1.9258 2.0992 2.1666 2.4321 2.4502 2.7515 2.7727 3.0106 3.0180 3.1117 3.1152 4.1606 4.2272 4.4041 4.4629 5.2674 5.2693 5.4260 5.4472 8.1328 8.1368 9.4235 9.4315 9.6966 9.7093 10.1448 10.1519 k =-0.2715 0.3836 0.4699 ( 12132 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8868 -5.8859 -5.2335 -5.2328 -4.9935 -4.9929 -3.9599 -3.9578 -0.7689 -0.7430 0.6212 0.6471 1.8940 1.9065 2.0709 2.1511 2.4262 2.4477 2.7375 2.7693 3.0255 3.0308 3.0592 3.0659 4.2116 4.2812 4.4546 4.5194 5.2474 5.2490 5.4122 5.4316 8.1788 8.1834 9.4399 9.4428 9.6512 9.6664 10.2280 10.2368 k =-0.2633 0.3719 0.4557 ( 12152 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9332 -5.9323 -5.1873 -5.1866 -4.9681 -4.9675 -3.9590 -3.9570 -0.7976 -0.7728 0.6025 0.6297 1.8602 1.8829 2.0567 2.1448 2.4136 2.4391 2.7144 2.7502 2.9905 2.9963 3.0862 3.0993 4.2632 4.3352 4.5084 4.5787 5.2180 5.2232 5.3929 5.4110 8.2262 8.2312 9.4464 9.4484 9.6075 9.6252 10.3134 10.3237 k =-0.2550 0.3603 0.4414 ( 12154 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9816 -5.9808 -5.1401 -5.1394 -4.9384 -4.9378 -3.9586 -3.9565 -0.8283 -0.8047 0.5796 0.6080 1.8250 1.8524 2.0567 2.1468 2.3950 2.4252 2.6894 2.7243 2.9362 2.9392 3.1609 3.1731 4.3148 4.3884 4.5648 4.6406 5.1811 5.1900 5.3686 5.3861 8.2749 8.2803 9.4459 9.4521 9.5681 9.5882 10.4008 10.4123 k =-0.2468 0.3487 0.4272 ( 12154 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.0314 -6.0306 -5.0922 -5.0914 -4.9052 -4.9047 -3.9585 -3.9564 -0.8610 -0.8387 0.5536 0.5830 1.7896 1.8180 2.0679 2.1561 2.3707 2.4063 2.6673 2.6995 2.8817 2.8826 3.2514 3.2622 4.3652 4.4393 4.6238 4.7048 5.1369 5.1495 5.3402 5.3581 8.3250 8.3308 9.4442 9.4538 9.5348 9.5568 10.4888 10.5014 k =-0.2386 0.3371 0.4130 ( 12154 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.0818 -6.0811 -5.0434 -5.0426 -4.8691 -4.8687 -3.9588 -3.9568 -0.8953 -0.8744 0.5253 0.5555 1.7546 1.7822 2.0875 2.1715 2.3416 2.3826 2.6503 2.6798 2.8275 2.8285 3.3522 3.3614 4.4130 4.4860 4.6850 4.7713 5.0855 5.1018 5.3093 5.3292 8.3766 8.3826 9.4437 9.4550 9.5092 9.5319 10.5753 10.5889 k =-0.2304 0.3254 0.3987 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.1323 -6.1316 -4.9940 -4.9932 -4.8309 -4.8304 -3.9595 -3.9575 -0.9312 -0.9116 0.4954 0.5264 1.7209 1.7469 2.1136 2.1919 2.3087 2.3549 2.6386 2.6671 2.7741 2.7779 3.4601 3.4676 4.4559 4.5255 4.7483 4.8397 5.0276 5.0476 5.2780 5.3023 8.4297 8.4359 9.4461 9.4554 9.4936 9.5138 10.6555 10.6704 k =-0.2221 0.3138 0.3845 ( 12128 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.1825 -6.1819 -4.9441 -4.9432 -4.7908 -4.7904 -3.9605 -3.9585 -0.9683 -0.9501 0.4645 0.4961 1.6890 1.7131 2.1447 2.2160 2.2735 2.3242 2.6296 2.6614 2.7231 2.7325 3.5729 3.5788 4.4909 4.5541 4.8136 4.9093 4.9645 4.9875 5.2497 5.2814 8.4842 8.4905 9.4526 9.4532 9.4913 9.5026 10.6838 10.6986 k =-0.2139 0.3022 0.3702 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.2321 -6.2315 -4.8937 -4.8928 -4.7494 -4.7491 -3.9619 -3.9600 -1.0065 -0.9897 0.4332 0.4653 1.6592 1.6813 2.1790 2.2381 2.2411 2.2933 2.6163 2.6615 2.6762 2.6988 3.6890 3.6933 4.5143 4.5672 4.8802 4.8935 4.9232 4.9834 5.2286 5.2713 8.5402 8.5465 9.4502 9.4635 9.4980 9.5004 10.5573 10.5669 k =-0.2057 0.2906 0.3560 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.2809 -6.2803 -4.8430 -4.8421 -4.7070 -4.7066 -3.9637 -3.9618 -1.0456 -1.0301 0.4019 0.4344 1.6319 1.6519 2.1929 2.2267 2.2467 2.2823 2.5894 2.6308 2.6703 2.6861 3.8066 3.8093 4.5216 4.5611 4.8215 4.8526 4.9516 5.0562 5.2198 5.2758 8.5976 8.6039 9.4500 9.4791 9.4995 9.5171 10.3996 10.4076 k =-0.1975 0.2789 0.3418 ( 12132 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.3285 -6.3280 -4.7922 -4.7912 -4.6638 -4.6635 -3.9658 -3.9639 -1.0852 -1.0711 0.3710 0.4038 1.6073 1.6252 2.1605 2.2177 2.2646 2.3044 2.5525 2.5942 2.6822 2.6906 3.9233 3.9244 4.5096 4.5347 4.7480 4.7828 5.0230 5.1298 5.2275 5.2966 8.6563 8.6625 9.4532 9.4975 9.5079 9.5395 10.2352 10.2422 k =-0.1892 0.2673 0.3275 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.3749 -6.3744 -4.7412 -4.7402 -4.6202 -4.6199 -3.9681 -3.9663 -1.1253 -1.1125 0.3407 0.3737 1.5856 1.6015 2.1261 2.1855 2.3066 2.3245 2.5147 2.5684 2.6987 2.7042 4.0345 4.0351 4.4775 4.4897 4.6778 4.7156 5.0966 5.2008 5.2559 5.3326 8.7161 8.7222 9.4589 9.5111 9.5286 9.5666 10.0684 10.0743 k =-0.1810 0.2557 0.3133 ( 12110 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.4199 -6.4195 -4.6903 -4.6892 -4.5764 -4.5760 -3.9707 -3.9690 -1.1657 -1.1540 0.3113 0.3444 1.5669 1.5808 2.0932 2.1543 2.3326 2.3449 2.4835 2.5597 2.7190 2.7232 4.1310 4.1329 4.4271 4.4294 4.6206 4.6599 5.1721 5.2627 5.3097 5.3810 8.7768 8.7828 9.4646 9.5218 9.5572 9.5976 9.9018 9.9061 k =-0.1728 0.2441 0.2990 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.4634 -6.4630 -4.6396 -4.6385 -4.5326 -4.5322 -3.9736 -3.9719 -1.2060 -1.1956 0.2830 0.3161 1.5514 1.5632 2.0624 2.1248 2.3245 2.3640 2.4748 2.5713 2.7428 2.7463 4.1956 4.1960 4.3580 4.3618 4.5975 4.6341 5.2494 5.3193 5.3819 5.4386 8.8381 8.8440 9.4669 9.5295 9.5883 9.6287 9.7401 9.7405 k =-0.1645 0.2325 0.2848 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.5053 -6.5049 -4.5894 -4.5882 -4.4890 -4.4887 -3.9767 -3.9750 -1.2462 -1.2368 0.2560 0.2890 1.5391 1.5488 2.0342 2.0976 2.3037 2.3506 2.5020 2.5991 2.7693 2.7725 4.1999 4.2046 4.2794 4.2858 4.6329 4.6612 5.3281 5.3798 5.4603 5.5032 8.8995 8.9053 9.4579 9.5293 9.5610 9.5663 9.6390 9.6809 k =-0.1563 0.2208 0.2706 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.5455 -6.5451 -4.5396 -4.5384 -4.4459 -4.4456 -3.9799 -3.9783 -1.2860 -1.2777 0.2304 0.2632 1.5302 1.5378 2.0088 2.0731 2.2762 2.3220 2.5473 2.6368 2.7982 2.8011 4.1521 4.1593 4.1983 4.2037 4.7183 4.7386 5.4081 5.4455 5.5410 5.5726 8.9602 8.9661 9.3851 9.4036 9.4641 9.5173 9.6713 9.7173 k =-0.1481 0.2092 0.2563 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.5839 -6.5836 -4.4905 -4.4893 -4.4035 -4.4032 -3.9832 -3.9817 -1.3253 -1.3179 0.2063 0.2388 1.5247 1.5300 1.9865 2.0514 2.2461 2.2902 2.5984 2.6794 2.8287 2.8314 4.0778 4.0824 4.1170 4.1186 4.8284 4.8436 5.4891 5.5154 5.6230 5.6456 9.0175 9.0242 9.2384 9.2469 9.4197 9.4835 9.7105 9.7580 k =-0.1399 0.1976 0.2421 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.6205 -6.6202 -4.4424 -4.4411 -4.3620 -4.3617 -3.9866 -3.9853 -1.3639 -1.3574 0.1838 0.2159 1.5226 1.5255 1.9674 2.0329 2.2156 2.2589 2.6511 2.7239 2.8602 2.8625 3.9926 3.9937 4.0318 4.0333 4.9491 4.9611 5.5709 5.5886 5.7056 5.7211 9.0364 9.0479 9.1253 9.1267 9.3605 9.4253 9.7501 9.7984 k =-0.1316 0.1860 0.2278 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.6553 -6.6550 -4.3953 -4.3940 -4.3216 -4.3214 -3.9901 -3.9888 -1.4015 -1.3959 0.1629 0.1944 1.5239 1.5243 1.9519 2.0175 2.1859 2.2292 2.7034 2.7683 2.8917 2.8936 3.9017 3.9041 3.9443 3.9479 5.0743 5.0843 5.6533 5.6641 5.7884 5.7983 8.9136 8.9224 9.1550 9.1585 9.2829 9.3447 9.7875 9.8361 k =-0.1234 0.1743 0.2136 ( 12123 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.6881 -6.6878 -4.3494 -4.3482 -4.2825 -4.2823 -3.9936 -3.9924 -1.4382 -1.4333 0.1438 0.1745 1.5264 1.5286 1.9399 2.0055 2.1580 2.2018 2.7539 2.8103 2.9219 2.9231 3.8099 3.8166 3.8579 3.8634 5.2013 5.2097 5.7359 5.7414 5.8712 5.8765 8.7696 8.7769 9.1792 9.2117 9.2205 9.2498 9.8202 9.8682 k =-0.1152 0.1627 0.1994 ( 12123 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7189 -6.7187 -4.3051 -4.3038 -4.2449 -4.2447 -3.9970 -3.9959 -1.4736 -1.4695 0.1263 0.1562 1.5315 1.5365 1.9318 1.9969 2.1324 2.1770 2.8007 2.8479 2.9491 2.9493 3.7207 3.7331 3.7749 3.7825 5.3282 5.3355 5.8185 5.8197 5.9534 5.9552 8.6281 8.6345 9.0843 9.1412 9.2690 9.2696 9.8449 9.8912 k =-0.1070 0.1511 0.1851 ( 12129 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7478 -6.7475 -4.2624 -4.2611 -4.2090 -4.2089 -4.0003 -3.9994 -1.5076 -1.5041 0.1105 0.1393 1.5395 1.5474 1.9275 1.9917 2.1097 2.1552 2.8415 2.8783 2.9698 2.9705 3.6366 3.6566 3.6981 3.7086 5.4539 5.4602 5.8988 5.9010 6.0336 6.0348 8.4917 8.4975 8.9796 9.0320 9.3220 9.3223 9.8580 9.9015 k =-0.0987 0.1395 0.1709 ( 12129 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7746 -6.7743 -4.2215 -4.2203 -4.1750 -4.1750 -4.0034 -4.0027 -1.5401 -1.5371 0.0964 0.1239 1.5502 1.5613 1.9273 1.9897 2.0905 2.1367 2.8730 2.8980 2.9811 2.9828 3.5611 3.5905 3.6316 3.6451 5.5771 5.5827 5.9781 5.9830 6.1113 6.1147 8.3614 8.3666 8.8742 8.9226 9.3724 9.3729 9.8567 9.8961 k =-0.0905 0.1279 0.1566 ( 12135 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7993 -6.7991 -4.1828 -4.1816 -4.1432 -4.1432 -4.0063 -4.0057 -1.5708 -1.5684 0.0838 0.1100 1.5632 1.5775 1.9311 1.9905 2.0760 2.1220 2.8910 2.9032 2.9795 2.9820 3.4984 3.5376 3.5802 3.5959 5.6967 5.7016 6.0574 6.0643 6.1876 6.1928 8.2378 8.2425 8.7710 8.8156 9.4192 9.4209 9.8393 9.8737 k =-0.0823 0.1162 0.1424 ( 12133 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8220 -6.8218 -4.1465 -4.1453 -4.1138 -4.1136 -4.0088 -4.0085 -1.5997 -1.5977 0.0729 0.0974 1.5781 1.5958 1.9391 1.9933 2.0674 2.1116 2.8907 2.8908 2.9619 2.9650 3.4534 3.5001 3.5480 3.5638 5.8113 5.8157 6.1365 6.1448 6.2618 6.2682 8.1217 8.1259 8.6720 8.7129 9.4619 9.4655 9.8066 9.8353 k =-0.0740 0.1046 0.1282 ( 12123 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8425 -6.8424 -4.1127 -4.1116 -4.0871 -4.0868 -4.0108 -4.0107 -1.6265 -1.6249 0.0635 0.0862 1.5944 1.6152 1.9512 1.9973 2.0665 2.1061 2.8601 2.8702 2.9277 2.9313 3.4289 3.4787 3.5351 3.5488 5.9194 5.9233 6.2150 6.2243 6.3332 6.3405 8.0137 8.0174 8.5786 8.6159 9.4994 9.5059 9.7619 9.7839 k =-0.0658 0.0930 0.1139 ( 12123 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8610 -6.8608 -4.0817 -4.0807 -4.0638 -4.0631 -4.0119 -4.0116 -1.6510 -1.6497 0.0555 0.0762 1.6115 1.6349 1.9673 2.0024 2.0741 2.1060 2.8143 2.8309 2.8793 2.8832 3.4231 3.4717 3.5377 3.5483 6.0194 6.0230 6.2929 6.3024 6.4011 6.4088 7.9144 7.9178 8.4921 8.5257 9.5292 9.5408 9.7112 9.7244 k =-0.0576 0.0814 0.0997 ( 12131 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8773 -6.8772 -4.0538 -4.0527 -4.0454 -4.0442 -4.0108 -4.0099 -1.6732 -1.6722 0.0488 0.0674 1.6285 1.6539 1.9874 2.0100 2.0897 2.1121 2.7580 2.7776 2.8209 2.8248 3.4309 3.4751 3.5502 3.5578 6.1096 6.1130 6.3694 6.3788 6.4644 6.4722 7.8247 7.8276 8.4135 8.4434 9.5432 9.5653 9.6659 9.6663 k =-0.0494 0.0697 0.0854 ( 12139 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8915 -6.8914 -4.0349 -4.0331 -4.0287 -4.0281 -4.0043 -4.0030 -1.6928 -1.6920 0.0435 0.0598 1.6449 1.6708 2.0113 2.0223 2.1122 2.1250 2.6959 2.7159 2.7571 2.7603 3.4466 3.4850 3.5680 3.5731 6.1887 6.1920 6.4435 6.4522 6.5224 6.5298 7.7452 7.7477 8.3438 8.3697 9.5241 9.5539 9.6376 9.6481 k =-0.0411 0.0581 0.0712 ( 12131 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9035 -6.9034 -4.0310 -4.0297 -4.0075 -4.0068 -3.9927 -3.9917 -1.7096 -1.7090 0.0393 0.0532 1.6598 1.6846 2.0388 2.0406 2.1404 2.1448 2.6317 2.6501 2.6911 2.6929 3.4655 3.4975 3.5875 3.5907 6.2561 6.2591 6.5133 6.5210 6.5739 6.5807 7.6765 7.6785 8.2836 8.3055 9.4781 9.5013 9.6481 9.6536 k =-0.0329 0.0465 0.0570 ( 12125 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9133 -6.9132 -4.0302 -4.0293 -3.9897 -3.9893 -3.9807 -3.9801 -1.7236 -1.7232 0.0363 0.0476 1.6729 1.6949 2.0653 2.0693 2.1716 2.1735 2.5684 2.5841 2.6253 2.6253 3.4847 3.5102 3.6062 3.6080 6.3113 6.3141 6.5762 6.5825 6.6181 6.6239 7.6193 7.6209 8.2338 8.2515 9.4274 9.4444 9.6630 9.6636 k =-0.0247 0.0349 0.0427 ( 12125 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9209 -6.9209 -4.0303 -4.0296 -3.9758 -3.9755 -3.9706 -3.9702 -1.7346 -1.7344 0.0344 0.0429 1.6838 1.7016 2.0954 2.1019 2.2045 2.2106 2.5088 2.5210 2.5597 2.5616 3.5020 3.5210 3.6223 3.6232 6.3544 6.3567 6.6292 6.6341 6.6539 6.6585 7.5741 7.5754 8.1949 8.2083 9.3823 9.3943 9.6674 9.6748 k =-0.0165 0.0232 0.0285 ( 12113 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9264 -6.9264 -4.0305 -4.0301 -3.9659 -3.9658 -3.9629 -3.9628 -1.7426 -1.7424 0.0335 0.0392 1.6925 1.7049 2.1278 2.1340 2.2420 2.2499 2.4568 2.4654 2.4986 2.5019 3.5161 3.5287 3.6345 3.6350 6.3853 6.3870 6.6697 6.6729 6.6806 6.6837 7.5416 7.5424 8.1674 8.1764 9.3476 9.3554 9.6652 9.6775 k =-0.0082 0.0116 0.0142 ( 12097 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9297 -6.9297 -4.0307 -4.0305 -3.9602 -3.9601 -3.9580 -3.9579 -1.7474 -1.7473 0.0335 0.0364 1.6989 1.7053 2.1563 2.1601 2.2792 2.2861 2.4199 2.4249 2.4469 2.4503 3.5261 3.5324 3.6422 3.6423 6.4041 6.4050 6.6950 6.6955 6.6986 6.6991 7.5220 7.5224 8.1517 8.1562 9.3264 9.3302 9.6622 9.6713 k = 0.0000 0.0000 0.0000 ( 12105 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9308 -6.9308 -4.0307 -4.0307 -3.9583 -3.9583 -3.9562 -3.9562 -1.7489 -1.7489 0.0345 0.0345 1.7033 1.7033 2.1697 2.1697 2.3011 2.3011 2.4109 2.4109 2.4214 2.4214 3.5316 3.5316 3.6448 3.6448 6.4107 6.4107 6.7022 6.7022 6.7056 6.7056 7.5155 7.5155 8.1479 8.1479 9.3204 9.3204 9.6642 9.6642 k = 0.0000 0.0000 0.0000 ( 12105 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9308 -6.9308 -4.0307 -4.0307 -3.9583 -3.9583 -3.9562 -3.9562 -1.7489 -1.7489 0.0345 0.0345 1.7033 1.7033 2.1697 2.1697 2.3011 2.3011 2.4109 2.4109 2.4214 2.4214 3.5316 3.5316 3.6448 3.6448 6.4107 6.4107 6.7022 6.7022 6.7056 6.7056 7.5155 7.5155 8.1479 8.1479 9.3204 9.3204 9.6642 9.6642 k = 0.0167 0.0118-0.0000 ( 12113 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9296 -6.9296 -4.0358 -4.0358 -3.9585 -3.9585 -3.9564 -3.9564 -1.7444 -1.7444 0.0329 0.0329 1.7018 1.7018 2.1739 2.1739 2.3048 2.3048 2.4127 2.4127 2.4233 2.4233 3.5330 3.5330 3.6461 3.6461 6.4046 6.4046 6.6938 6.6938 6.7003 6.7003 7.5164 7.5164 8.1496 8.1496 9.3264 9.3264 9.6653 9.6653 k = 0.0333 0.0236-0.0000 ( 12137 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9261 -6.9261 -4.0508 -4.0508 -3.9591 -3.9591 -3.9570 -3.9570 -1.7311 -1.7311 0.0279 0.0279 1.6978 1.6978 2.1862 2.1862 2.3158 2.3158 2.4182 2.4182 2.4290 2.4290 3.5370 3.5370 3.6501 3.6501 6.3863 6.3863 6.6692 6.6692 6.6843 6.6843 7.5190 7.5190 8.1544 8.1544 9.3436 9.3436 9.6658 9.6658 k = 0.0500 0.0354-0.0000 ( 12125 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9203 -6.9203 -4.0753 -4.0753 -3.9601 -3.9601 -3.9580 -3.9580 -1.7093 -1.7093 0.0198 0.0198 1.6920 1.6920 2.2059 2.2059 2.3339 2.3339 2.4273 2.4273 2.4385 2.4385 3.5436 3.5436 3.6567 3.6567 6.3558 6.3558 6.6298 6.6298 6.6582 6.6582 7.5234 7.5234 8.1625 8.1625 9.3699 9.3699 9.6583 9.6583 k = 0.0667 0.0472-0.0000 ( 12125 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9122 -6.9122 -4.1088 -4.1088 -3.9615 -3.9615 -3.9594 -3.9594 -1.6799 -1.6799 0.0086 0.0086 1.6855 1.6855 2.2320 2.2320 2.3583 2.3583 2.4402 2.4402 2.4520 2.4520 3.5529 3.5529 3.6660 3.6660 6.3133 6.3133 6.5778 6.5778 6.6227 6.6227 7.5293 7.5293 8.1737 8.1737 9.4011 9.4011 9.6414 9.6414 k = 0.0833 0.0590-0.0000 ( 12121 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.9018 -6.9018 -4.1502 -4.1502 -3.9632 -3.9632 -3.9611 -3.9611 -1.6438 -1.6438 -0.0053 -0.0053 1.6797 1.6797 2.2635 2.2635 2.3882 2.3882 2.4568 2.4568 2.4697 2.4697 3.5649 3.5649 3.6778 3.6778 6.2586 6.2586 6.5157 6.5157 6.5785 6.5785 7.5369 7.5369 8.1879 8.1879 9.4296 9.4296 9.6214 9.6214 k = 0.1000 0.0708-0.0000 ( 12117 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8891 -6.8891 -4.1988 -4.1988 -3.9653 -3.9653 -3.9632 -3.9632 -1.6020 -1.6020 -0.0218 -0.0218 1.6755 1.6755 2.2996 2.2996 2.4217 2.4217 2.4773 2.4773 2.4925 2.4925 3.5794 3.5794 3.6923 3.6923 6.1918 6.1918 6.4463 6.4463 6.5268 6.5268 7.5459 7.5459 8.2051 8.2051 9.4417 9.4417 9.6106 9.6106 k = 0.1167 0.0826-0.0000 ( 12109 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8741 -6.8741 -4.2535 -4.2535 -3.9676 -3.9676 -3.9656 -3.9656 -1.5556 -1.5556 -0.0405 -0.0405 1.6740 1.6740 2.3396 2.3396 2.4567 2.4567 2.5017 2.5017 2.5220 2.5220 3.5966 3.5966 3.7094 3.7094 6.1133 6.1133 6.3722 6.3722 6.4684 6.4684 7.5562 7.5562 8.2250 8.2250 9.4234 9.4234 9.6196 9.6196 k = 0.1333 0.0944-0.0000 ( 12109 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8567 -6.8567 -4.3136 -4.3136 -3.9703 -3.9703 -3.9684 -3.9684 -1.5057 -1.5057 -0.0612 -0.0612 1.6760 1.6760 2.3828 2.3828 2.4911 2.4911 2.5295 2.5295 2.5595 2.5595 3.6164 3.6164 3.7290 3.7290 6.0236 6.0236 6.2952 6.2952 6.4043 6.4043 7.5676 7.5676 8.2474 8.2474 9.3786 9.3786 9.6397 9.6397 k = 0.1500 0.1062-0.0000 ( 12097 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8371 -6.8371 -4.3780 -4.3780 -3.9732 -3.9732 -3.9713 -3.9713 -1.4533 -1.4533 -0.0836 -0.0836 1.6821 1.6821 2.4288 2.4288 2.5243 2.5243 2.5606 2.5606 2.6050 2.6050 3.6388 3.6388 3.7513 3.7513 5.9240 5.9240 6.2166 6.2166 6.3356 6.3356 7.5800 7.5800 8.2721 8.2721 9.3174 9.3174 9.6073 9.6073 k = 0.1667 0.1180-0.0000 ( 12109 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.8152 -6.8152 -4.4461 -4.4461 -3.9763 -3.9763 -3.9745 -3.9745 -1.3993 -1.3993 -0.1074 -0.1074 1.6931 1.6931 2.4767 2.4767 2.5576 2.5576 2.5950 2.5950 2.6564 2.6564 3.6637 3.6637 3.7760 3.7760 5.8160 5.8160 6.1370 6.1370 6.2631 6.2631 7.5931 7.5931 8.2987 8.2987 9.2454 9.2454 9.5024 9.5024 k = 0.1833 0.1298-0.0000 ( 12105 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7911 -6.7911 -4.5171 -4.5171 -3.9797 -3.9797 -3.9779 -3.9779 -1.3446 -1.3446 -0.1322 -0.1322 1.7093 1.7093 2.5259 2.5259 2.5918 2.5918 2.6331 2.6331 2.7119 2.7119 3.6911 3.6911 3.8032 3.8032 5.7012 5.7012 6.0567 6.0567 6.1877 6.1877 7.6067 7.6067 8.3267 8.3267 9.1652 9.1652 9.3767 9.3767 k = 0.2000 0.1416-0.0000 ( 12097 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7647 -6.7647 -4.5904 -4.5904 -3.9831 -3.9831 -3.9814 -3.9814 -1.2900 -1.2900 -0.1579 -0.1579 1.7312 1.7312 2.5756 2.5756 2.6274 2.6274 2.6749 2.6749 2.7702 2.7702 3.7210 3.7210 3.8329 3.8329 5.5809 5.5809 5.9758 5.9758 6.1099 6.1099 7.6204 7.6204 8.3557 8.3557 9.0787 9.0787 9.2402 9.2402 k = 0.2167 0.1534-0.0000 ( 12105 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7360 -6.7360 -4.6656 -4.6656 -3.9867 -3.9867 -3.9851 -3.9851 -1.2361 -1.2361 -0.1843 -0.1843 1.7591 1.7591 2.6249 2.6249 2.6644 2.6644 2.7208 2.7208 2.8305 2.8305 3.7532 3.7532 3.8649 3.8649 5.4565 5.4565 5.8946 5.8946 6.0304 6.0304 7.6338 7.6338 8.3849 8.3849 8.9869 8.9869 9.0986 9.0986 k = 0.2333 0.1652-0.0000 ( 12109 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.7051 -6.7051 -4.7420 -4.7420 -3.9903 -3.9903 -3.9888 -3.9888 -1.1835 -1.1835 -0.2110 -0.2110 1.7932 1.7932 2.6732 2.6732 2.7028 2.7028 2.7705 2.7705 2.8919 2.8919 3.7878 3.7878 3.8992 3.8992 5.3290 5.3290 5.8132 5.8132 5.9499 5.9499 7.6467 7.6467 8.4138 8.4138 8.8909 8.8909 8.9556 8.9556 k = 0.2500 0.1770-0.0000 ( 12116 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.6720 -6.6720 -4.8194 -4.8194 -3.9940 -3.9940 -3.9925 -3.9925 -1.1326 -1.1326 -0.2380 -0.2380 1.8337 1.8337 2.7205 2.7205 2.7423 2.7423 2.8233 2.8233 2.9539 2.9539 3.8246 3.8246 3.9357 3.9357 5.1992 5.1992 5.7320 5.7320 5.8689 5.8689 7.6584 7.6584 8.4416 8.4416 8.7900 8.7900 8.8139 8.8139 k = 0.2667 0.1888-0.0000 ( 12140 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.6367 -6.6367 -4.8973 -4.8973 -3.9977 -3.9977 -3.9963 -3.9963 -1.0837 -1.0837 -0.2650 -0.2650 1.8807 1.8807 2.7668 2.7668 2.7827 2.7827 2.8783 2.8783 3.0159 3.0159 3.8636 3.8636 3.9744 3.9744 5.0680 5.0680 5.6512 5.6512 5.7877 5.7877 7.6687 7.6687 8.4675 8.4675 8.6707 8.6707 8.6761 8.6761 k = 0.2833 0.2006-0.0000 ( 12116 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.5991 -6.5991 -4.9754 -4.9754 -4.0013 -4.0013 -4.0000 -4.0000 -1.0370 -1.0370 -0.2920 -0.2920 1.9342 1.9342 2.8123 2.8123 2.8236 2.8236 2.9344 2.9344 3.0773 3.0773 3.9045 3.9045 4.0149 4.0149 4.9358 4.9358 5.5711 5.5711 5.7068 5.7068 7.6769 7.6769 8.4890 8.4890 8.5391 8.5391 8.5418 8.5418 k = 0.3000 0.2124-0.0000 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.5595 -6.5595 -5.0535 -5.0535 -4.0048 -4.0048 -4.0036 -4.0036 -0.9928 -0.9928 -0.3188 -0.3188 1.9940 1.9940 2.8568 2.8568 2.8646 2.8646 2.9906 2.9906 3.1375 3.1375 3.9473 3.9473 4.0573 4.0573 4.8034 4.8034 5.4919 5.4919 5.6265 5.6265 7.6826 7.6826 8.4052 8.4052 8.4110 8.4110 8.4962 8.4962 k = 0.3167 0.2242-0.0000 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.5176 -6.5176 -5.1313 -5.1313 -4.0081 -4.0081 -4.0070 -4.0070 -0.9511 -0.9511 -0.3454 -0.3454 2.0599 2.0599 2.9003 2.9003 2.9053 2.9053 3.0459 3.0459 3.1961 3.1961 3.9919 3.9919 4.1012 4.1012 4.6714 4.6714 5.4140 5.4140 5.5473 5.5473 7.6855 7.6855 8.2817 8.2817 8.2866 8.2866 8.4023 8.4023 k = 0.3333 0.2359-0.0000 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.4737 -6.4737 -5.2087 -5.2087 -4.0114 -4.0114 -4.0103 -4.0103 -0.9118 -0.9118 -0.3716 -0.3716 2.1319 2.1319 2.9423 2.9423 2.9454 2.9454 3.0992 3.0992 3.2525 3.2525 4.0379 4.0379 4.1462 4.1462 4.5404 4.5404 5.3378 5.3378 5.4693 5.4693 7.6856 7.6856 8.1646 8.1646 8.1689 8.1689 8.3086 8.3086 k = 0.3500 0.2477-0.0000 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.4276 -6.4276 -5.2854 -5.2854 -4.0144 -4.0144 -4.0134 -4.0134 -0.8749 -0.8749 -0.3975 -0.3975 2.2095 2.2095 2.9823 2.9823 2.9846 2.9846 3.1493 3.1493 3.3060 3.3060 4.0852 4.0852 4.1917 4.1917 4.4118 4.4118 5.2635 5.2635 5.3930 5.3930 7.6828 7.6828 8.0551 8.0551 8.0591 8.0591 8.2186 8.2186 k = 0.3667 0.2595-0.0000 ( 12072 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.3795 -6.3795 -5.3612 -5.3612 -4.0171 -4.0171 -4.0163 -4.0163 -0.8402 -0.8402 -0.4230 -0.4230 2.2923 2.2923 3.0195 3.0195 3.0226 3.0226 3.1951 3.1951 3.3563 3.3563 4.1334 4.1334 4.2298 4.2298 4.2937 4.2937 5.1915 5.1915 5.3185 5.3185 7.6778 7.6778 7.9542 7.9542 7.9577 7.9577 8.1332 8.1332 k = 0.3833 0.2713-0.0000 ( 12080 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.3293 -6.3293 -5.4361 -5.4361 -4.0197 -4.0197 -4.0189 -4.0189 -0.8075 -0.8075 -0.4481 -0.4481 2.3800 2.3800 3.0539 3.0539 3.0584 3.0584 3.2349 3.2349 3.4028 3.4028 4.1518 4.1518 4.1835 4.1835 4.2945 4.2945 5.1223 5.1223 5.2463 5.2463 7.6713 7.6713 7.8626 7.8626 7.8658 7.8658 8.0532 8.0532 k = 0.4000 0.2831-0.0000 ( 12088 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.2772 -6.2772 -5.5099 -5.5099 -4.0219 -4.0219 -4.0213 -4.0213 -0.7767 -0.7767 -0.4729 -0.4729 2.4719 2.4719 3.0849 3.0849 3.0912 3.0912 3.2667 3.2667 3.4450 3.4450 4.0361 4.0361 4.2324 4.2324 4.3393 4.3393 5.0567 5.0567 5.1766 5.1766 7.6644 7.6644 7.7813 7.7813 7.7840 7.7840 7.9795 7.9795 k = 0.4167 0.2949-0.0000 ( 12080 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.2230 -6.2230 -5.5825 -5.5825 -4.0238 -4.0238 -4.0233 -4.0233 -0.7474 -0.7474 -0.4973 -0.4973 2.5675 2.5675 3.1118 3.1118 3.1204 3.1204 3.2875 3.2875 3.4828 3.4828 3.9258 3.9258 4.2818 4.2818 4.3845 4.3845 4.9956 4.9956 5.1099 5.1099 7.6581 7.6581 7.7113 7.7113 7.7134 7.7134 7.9126 7.9126 k = 0.4333 0.3067-0.0000 ( 12084 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.1669 -6.1669 -5.6538 -5.6538 -4.0254 -4.0254 -4.0250 -4.0250 -0.7196 -0.7196 -0.5215 -0.5215 2.6659 2.6659 3.1337 3.1337 3.1454 3.1454 3.2932 3.2932 3.5159 3.5159 3.8271 3.8271 4.3306 4.3306 4.4270 4.4270 4.9408 4.9408 5.0467 5.0467 7.6454 7.6454 7.6531 7.6531 7.6631 7.6631 7.8531 7.8531 k = 0.4500 0.3185-0.0000 ( 12100 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.1089 -6.1089 -5.7236 -5.7236 -4.0266 -4.0266 -4.0263 -4.0263 -0.6929 -0.6929 -0.5455 -0.5455 2.7660 2.7660 3.1488 3.1488 3.1660 3.1660 3.2794 3.2794 3.5446 3.5446 3.7455 3.7455 4.3779 4.3779 4.4635 4.4635 4.8951 4.8951 4.9880 4.9880 7.6040 7.6040 7.6064 7.6064 7.6586 7.6586 7.8015 7.8015 k = 0.4667 0.3303-0.0000 ( 12128 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -6.0490 -6.0490 -5.7920 -5.7920 -4.0275 -4.0275 -4.0273 -4.0273 -0.6672 -0.6672 -0.5695 -0.5695 2.8663 2.8663 3.1515 3.1515 3.1819 3.1819 3.2469 3.2469 3.5696 3.5696 3.6849 3.6849 4.4219 4.4219 4.4891 4.4891 4.8633 4.8633 4.9355 4.9355 7.5710 7.5710 7.5724 7.5724 7.6641 7.6641 7.7580 7.7580 k = 0.4833 0.3421-0.0000 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9873 -5.9873 -5.8587 -5.8587 -4.0280 -4.0280 -4.0279 -4.0279 -0.6421 -0.6421 -0.5934 -0.5934 2.9640 2.9640 3.1235 3.1235 3.1934 3.1934 3.2153 3.2153 3.5922 3.5922 3.6438 3.6438 4.4600 4.4600 4.4981 4.4981 4.8512 4.8512 4.8918 4.8918 7.5510 7.5510 7.5517 7.5517 7.6762 7.6762 7.7227 7.7227 k = 0.5000 0.3539-0.0000 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9239 -5.9239 -5.9239 -5.9239 -4.0281 -4.0281 -4.0281 -4.0281 -0.6176 -0.6176 -0.6176 -0.6176 3.0539 3.0539 3.0539 3.0539 3.2021 3.2021 3.2021 3.2021 3.6153 3.6153 3.6153 3.6153 4.4873 4.4873 4.4873 4.4873 4.8618 4.8618 4.8618 4.8618 7.5445 7.5445 7.5445 7.5445 7.6955 7.6955 7.6955 7.6955 k = 0.5000 0.3539-0.0000 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9239 -5.9239 -5.9239 -5.9239 -4.0281 -4.0281 -4.0281 -4.0281 -0.6176 -0.6176 -0.6176 -0.6176 3.0539 3.0539 3.0539 3.0539 3.2021 3.2021 3.2021 3.2021 3.6153 3.6153 3.6153 3.6153 4.4873 4.4873 4.4873 4.4873 4.8618 4.8618 4.8618 4.8618 7.5445 7.5445 7.5445 7.5445 7.6955 7.6955 7.6955 7.6955 k = 0.4919 0.3654 0.0141 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9231 -5.9231 -5.9229 -5.9229 -4.0320 -4.0320 -4.0280 -4.0279 -0.6182 -0.6165 -0.6129 -0.6128 3.0293 3.0499 3.0503 3.0646 3.1864 3.1999 3.2006 3.2234 3.6076 3.6077 3.6177 3.6212 4.4785 4.4828 4.4920 4.4966 4.8562 4.8589 4.8624 4.8661 7.5390 7.5451 7.5505 7.5507 7.6994 7.7019 7.7034 7.7095 k = 0.4837 0.3769 0.0282 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9208 -5.9207 -5.9201 -5.9201 -4.0433 -4.0433 -4.0275 -4.0273 -0.6183 -0.6149 -0.5988 -0.5986 2.9956 3.0379 3.0393 3.0557 3.1806 3.1940 3.1975 3.2458 3.5931 3.5946 3.6184 3.6279 4.4630 4.4716 4.5039 4.5127 4.8438 4.8488 4.8668 4.8742 7.5317 7.5416 7.5686 7.5690 7.7202 7.7224 7.7254 7.7381 k = 0.4756 0.3884 0.0423 ( 12090 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9170 -5.9169 -5.9154 -5.9154 -4.0620 -4.0620 -4.0267 -4.0264 -0.6178 -0.6127 -0.5755 -0.5753 2.9552 3.0166 3.0214 3.0301 3.1759 3.1843 3.2007 3.2678 3.5714 3.5745 3.6192 3.6358 4.4396 4.4520 4.5239 4.5361 4.8246 4.8316 4.8754 4.8864 7.5256 7.5370 7.5986 7.5993 7.7547 7.7565 7.7611 7.7781 k = 0.4674 0.4000 0.0564 ( 12094 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9116 -5.9115 -5.9088 -5.9088 -4.0876 -4.0876 -4.0255 -4.0251 -0.6169 -0.6101 -0.5435 -0.5432 2.9094 2.9823 2.9968 2.9987 3.1636 3.1711 3.2133 3.2890 3.5435 3.5475 3.6203 3.6447 4.4084 4.4243 4.5510 4.5652 4.7996 4.8078 4.8882 4.9027 7.5221 7.5338 7.6402 7.6412 7.7999 7.8039 7.8095 7.8269 k = 0.4593 0.4115 0.0705 ( 12088 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9048 -5.9046 -5.9004 -5.9003 -4.1197 -4.1197 -4.0240 -4.0235 -0.6155 -0.6071 -0.5033 -0.5029 2.8592 2.9370 2.9649 2.9662 3.1459 3.1545 3.2295 3.3093 3.5105 3.5149 3.6215 3.6543 4.3698 4.3889 4.5833 4.5969 4.7712 4.7786 4.9053 4.9231 7.5220 7.5335 7.6931 7.6945 7.8534 7.8636 7.8700 7.8831 k = 0.4511 0.4230 0.0846 ( 12076 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8965 -5.8963 -5.8901 -5.8900 -4.1576 -4.1576 -4.0222 -4.0216 -0.6138 -0.6037 -0.4556 -0.4551 2.8055 2.8859 2.9267 2.9302 3.1239 3.1344 3.2467 3.3288 3.4736 3.4780 3.6227 3.6644 4.3245 4.3465 4.6177 4.6248 4.7453 4.7464 4.9264 4.9474 7.5255 7.5363 7.7568 7.7586 7.9137 7.9350 7.9420 7.9455 k = 0.4430 0.4345 0.0987 ( 12078 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8868 -5.8865 -5.8779 -5.8778 -4.2008 -4.2008 -4.0201 -4.0194 -0.6119 -0.6000 -0.4012 -0.4004 2.7491 2.8311 2.8844 2.8897 3.0977 3.1104 3.2637 3.3463 3.4345 3.4390 3.6244 3.6749 4.2733 4.2977 4.6304 4.6438 4.7214 4.7399 4.9512 4.9752 7.5323 7.5425 7.8306 7.8329 7.9795 8.0129 8.0171 8.0246 k = 0.4348 0.4460 0.1128 ( 12066 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8758 -5.8755 -5.8639 -5.8638 -4.2486 -4.2485 -4.0177 -4.0169 -0.6097 -0.5962 -0.3407 -0.3398 2.6909 2.7739 2.8387 2.8455 3.0672 3.0823 3.2783 3.3549 3.3958 3.4061 3.6272 3.6860 4.2168 4.2434 4.6031 4.6312 4.7335 4.7656 4.9794 5.0060 7.5423 7.5518 7.9141 7.9169 8.0499 8.0846 8.1090 8.1169 k = 0.4267 0.4575 0.1269 ( 12066 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8636 -5.8632 -5.8481 -5.8479 -4.3002 -4.3001 -4.0150 -4.0141 -0.6075 -0.5924 -0.2751 -0.2740 2.6315 2.7152 2.7907 2.7988 3.0326 3.0497 3.2828 3.3304 3.3660 3.4040 3.6316 3.6978 4.1558 4.1843 4.5598 4.5907 4.7720 4.8054 5.0104 5.0393 7.5553 7.5641 8.0063 8.0098 8.1242 8.1597 8.2098 8.2180 k = 0.4185 0.4690 0.1410 ( 12072 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8502 -5.8498 -5.8304 -5.8303 -4.3551 -4.3550 -4.0121 -4.0112 -0.6054 -0.5886 -0.2053 -0.2038 2.5716 2.6557 2.7413 2.7503 2.9939 3.0126 3.2625 3.2868 3.3602 3.4194 3.6383 3.7105 4.0911 4.1213 4.5105 4.5429 4.8166 4.8496 5.0436 5.0746 7.5712 7.5792 8.1064 8.1109 8.2017 8.2375 8.3185 8.3271 k = 0.4104 0.4805 0.1551 ( 12082 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8358 -5.8354 -5.8110 -5.8108 -4.4124 -4.4123 -4.0091 -4.0080 -0.6034 -0.5851 -0.1321 -0.1303 2.5118 2.5962 2.6915 2.7011 2.9513 2.9710 3.2233 3.2393 3.3731 3.4374 3.6479 3.7242 4.0232 4.0549 4.4585 4.4923 4.8628 4.8953 5.0785 5.1112 7.5896 7.5970 8.2129 8.2191 8.2827 8.3177 8.4344 8.4431 k = 0.4022 0.4920 0.1692 ( 12076 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8206 -5.8201 -5.7898 -5.7896 -4.4717 -4.4715 -4.0058 -4.0047 -0.6018 -0.5820 -0.0564 -0.0543 2.4528 2.5371 2.6421 2.6522 2.9053 2.9253 3.1778 3.1906 3.3920 3.4552 3.6606 3.7390 3.9530 3.9860 4.4059 4.4411 4.9091 4.9410 5.1145 5.1484 7.6104 7.6171 8.3223 8.3329 8.3694 8.4006 8.5566 8.5654 k = 0.3941 0.5035 0.1833 ( 12080 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8048 -5.8043 -5.7669 -5.7666 -4.5321 -4.5319 -4.0024 -4.0012 -0.6007 -0.5795 0.0206 0.0233 2.3951 2.4791 2.5943 2.6043 2.8561 2.8760 3.1307 3.1418 3.4126 3.4716 3.6766 3.7547 3.8811 3.9151 4.3542 4.3908 4.9548 4.9859 5.1509 5.1858 7.6335 7.6395 8.4240 8.4473 8.4713 8.4900 8.6840 8.6929 k = 0.3859 0.5150 0.1974 ( 12090 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7886 -5.7881 -5.7422 -5.7419 -4.5930 -4.5928 -3.9990 -3.9976 -0.6004 -0.5777 0.0980 0.1013 2.3392 2.4227 2.5488 2.5586 2.8045 2.8236 3.0833 3.0935 3.4330 3.4854 3.6957 3.7706 3.8084 3.8432 4.3052 4.3426 4.9993 5.0295 5.1872 5.2227 7.6587 7.6640 8.5138 8.5478 8.5914 8.5995 8.8158 8.8247 k = 0.3778 0.5266 0.2115 ( 12096 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7725 -5.7718 -5.7158 -5.7155 -4.6537 -4.6534 -3.9954 -3.9940 -0.6009 -0.5769 0.1747 0.1788 2.2856 2.3683 2.5068 2.5158 2.7507 2.7686 3.0367 3.0462 3.4517 3.4954 3.7110 3.7424 3.7658 3.7915 4.2610 4.2984 5.0421 5.0712 5.2228 5.2587 7.6859 7.6905 8.5996 8.6355 8.7206 8.7266 8.9509 8.9597 k = 0.3697 0.5381 0.2256 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7568 -5.7560 -5.6877 -5.6875 -4.7134 -4.7130 -3.9919 -3.9904 -0.6025 -0.5774 0.2495 0.2545 2.2347 2.3163 2.4692 2.4771 2.6954 2.7119 2.9914 3.0004 3.4668 3.5000 3.6555 3.6948 3.7506 3.8056 4.2240 4.2598 5.0827 5.1107 5.2573 5.2932 7.7150 7.7188 8.6846 8.7203 8.8547 8.8606 9.0879 9.0966 k = 0.3615 0.5496 0.2397 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7420 -5.7412 -5.6581 -5.6578 -4.7713 -4.7708 -3.9883 -3.9867 -0.6054 -0.5792 0.3212 0.3273 2.1870 2.2671 2.4370 2.4432 2.6391 2.6538 2.9480 2.9567 3.4757 3.4973 3.5831 3.6220 3.7799 3.8218 4.1967 4.2286 5.1208 5.1474 5.2901 5.3257 7.7458 7.7489 8.7693 8.8041 8.9918 8.9979 9.2249 9.2335 k = 0.3534 0.5611 0.2538 ( 12116 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7290 -5.7282 -5.6268 -5.6264 -4.8263 -4.8258 -3.9848 -3.9832 -0.6097 -0.5827 0.3883 0.3958 2.1428 2.2209 2.4113 2.4150 2.5823 2.5953 2.9070 2.9153 3.4744 3.4816 3.5155 3.5515 3.8132 3.8386 4.1813 4.2065 5.1560 5.1809 5.3207 5.3558 7.7783 7.7807 8.8536 8.8874 9.1302 9.1368 9.3595 9.3678 k = 0.3452 0.5726 0.2679 ( 12120 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7186 -5.7177 -5.5939 -5.5936 -4.8774 -4.8768 -3.9814 -3.9797 -0.6158 -0.5880 0.4497 0.4586 2.1024 2.1779 2.3930 2.3931 2.5256 2.5371 2.8690 2.8770 3.4282 3.4511 3.4779 3.4931 3.8498 3.8574 4.1787 4.1944 5.1877 5.2110 5.3487 5.3830 7.8124 7.8141 8.9371 8.9696 9.2682 9.2753 9.4878 9.4957 k = 0.3371 0.5841 0.2820 ( 12128 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7119 -5.7109 -5.5596 -5.5592 -4.9233 -4.9227 -3.9781 -3.9763 -0.6237 -0.5953 0.5040 0.5146 2.0662 2.1384 2.3770 2.3829 2.4695 2.4809 2.8345 2.8422 3.3588 3.3929 3.4490 3.4594 3.8800 3.8891 4.1882 4.1928 5.2156 5.2370 5.3736 5.4068 7.8480 7.8489 9.0190 9.0501 9.4036 9.4115 9.6041 9.6114 k = 0.3289 0.5956 0.2961 ( 12142 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7101 -5.7090 -5.5237 -5.5233 -4.9626 -4.9619 -3.9749 -3.9731 -0.6337 -0.6049 0.5501 0.5626 2.0343 2.1022 2.3621 2.3813 2.4147 2.4318 2.8043 2.8117 3.2897 3.3256 3.4139 3.4257 3.9075 3.9311 4.2011 4.2082 5.2393 5.2585 5.3949 5.4269 7.8851 7.8852 9.0985 9.1279 9.5339 9.5429 9.7005 9.7074 k = 0.3208 0.6071 0.3102 ( 12140 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7144 -5.7133 -5.4864 -5.4860 -4.9940 -4.9932 -3.9720 -3.9701 -0.6458 -0.6168 0.5871 0.6017 2.0068 2.0692 2.3330 2.3619 2.3877 2.4056 2.7795 2.7864 3.2228 3.2587 3.3726 3.3848 3.9400 3.9755 4.2186 4.2368 5.2584 5.2752 5.4123 5.4428 7.9229 7.9235 9.1739 9.2013 9.6552 9.6666 9.7688 9.7760 k = 0.3126 0.6186 0.3243 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7257 -5.7246 -5.4478 -5.4473 -5.0164 -5.0156 -3.9692 -3.9673 -0.6602 -0.6312 0.6146 0.6313 1.9838 2.0389 2.2862 2.3120 2.4006 2.4046 2.7615 2.7676 3.1596 3.1943 3.3262 3.3377 3.9772 4.0220 4.2438 4.2722 5.2723 5.2866 5.4253 5.4542 7.9620 7.9633 9.2435 9.2684 9.7574 9.7773 9.8067 9.8202 k = 0.3126 0.6186 0.3243 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7257 -5.7246 -5.4478 -5.4473 -5.0164 -5.0156 -3.9692 -3.9673 -0.6602 -0.6312 0.6146 0.6313 1.9838 2.0389 2.2862 2.3120 2.4006 2.4046 2.7615 2.7676 3.1596 3.1943 3.3262 3.3377 3.9772 4.0220 4.2438 4.2722 5.2723 5.2866 5.4253 5.4542 7.9620 7.9633 9.2435 9.2684 9.7574 9.7773 9.8067 9.8202 k = 0.2942 0.6134 0.3307 ( 12125 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7371 -5.7360 -5.4274 -5.4270 -5.0205 -5.0197 -3.9687 -3.9668 -0.6684 -0.6396 0.6235 0.6411 1.9739 2.0253 2.2564 2.2831 2.4042 2.4153 2.7614 2.7680 3.1267 3.1606 3.3130 3.3275 3.9940 4.0411 4.2582 4.2889 5.2405 5.2619 5.4591 5.4853 7.9847 7.9872 9.2752 9.2985 9.7621 9.7806 9.8505 9.8652 k = 0.2759 0.6082 0.3371 ( 12127 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7548 -5.7537 -5.4062 -5.4058 -5.0157 -5.0149 -3.9697 -3.9678 -0.6791 -0.6507 0.6301 0.6483 1.9645 2.0119 2.2147 2.2425 2.4092 2.4298 2.7708 2.7803 3.0892 3.1218 3.3160 3.3338 4.0087 4.0556 4.2754 4.3042 5.1774 5.2035 5.5167 5.5376 8.0176 8.0219 9.3102 9.3316 9.7477 9.7630 9.9039 9.9159 k = 0.2575 0.6030 0.3434 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7753 -5.7744 -5.3888 -5.3884 -5.0006 -4.9998 -3.9724 -3.9705 -0.6919 -0.6642 0.6346 0.6533 1.9567 1.9999 2.1658 2.1953 2.4137 2.4425 2.7846 2.7986 3.0568 3.0874 3.3300 3.3488 4.0209 4.0655 4.2958 4.3188 5.1065 5.1351 5.5720 5.5872 8.0606 8.0670 9.3483 9.3674 9.7316 9.7446 9.9535 9.9631 k = 0.2391 0.5978 0.3498 ( 12130 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7969 -5.7960 -5.3775 -5.3771 -4.9751 -4.9743 -3.9769 -3.9750 -0.7066 -0.6798 0.6377 0.6565 1.9509 1.9895 2.1140 2.1460 2.4142 2.4506 2.7973 2.8166 3.0372 3.0651 3.3507 3.3696 4.0293 4.0710 4.3201 4.3341 5.0329 5.0630 5.6179 5.6276 8.1136 8.1223 9.3889 9.4055 9.7172 9.7287 10.0031 10.0106 k = 0.2207 0.5926 0.3562 ( 12126 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8183 -5.8175 -5.3723 -5.3719 -4.9404 -4.9396 -3.9835 -3.9816 -0.7229 -0.6972 0.6398 0.6583 1.9467 1.9799 2.0630 2.0984 2.4082 2.4518 2.8047 2.8286 3.0357 3.0602 3.3764 3.3946 4.0321 4.0723 4.3490 4.3520 4.9581 4.9894 5.6515 5.6569 8.1763 8.1873 9.4309 9.4453 9.7069 9.7179 10.0558 10.0617 k = 0.2023 0.5874 0.3626 ( 12126 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8389 -5.8382 -5.3721 -5.3718 -4.8986 -4.8977 -3.9923 -3.9903 -0.7403 -0.7161 0.6412 0.6590 1.9423 1.9680 2.0164 2.0570 2.3951 2.4448 2.8062 2.8331 3.0528 3.0732 3.4062 3.4233 4.0281 4.0695 4.3745 4.3828 4.8830 4.9152 5.6696 5.6759 8.2482 8.2616 9.4721 9.4846 9.7037 9.7157 10.1132 10.1178 k = 0.1839 0.5822 0.3689 ( 12130 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8583 -5.8577 -5.3754 -5.3751 -4.8516 -4.8508 -4.0034 -4.0015 -0.7584 -0.7358 0.6422 0.6591 1.9307 1.9489 1.9822 2.0275 2.3756 2.4299 2.8046 2.8328 3.0839 3.1005 3.4397 3.4553 4.0172 4.0618 4.4035 4.4215 4.8080 4.8411 5.6727 5.6836 8.3289 8.3447 9.5080 9.5188 9.7125 9.7274 10.1752 10.1790 k = 0.1655 0.5770 0.3753 ( 12128 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8763 -5.8757 -5.3808 -5.3805 -4.8015 -4.8007 -4.0169 -4.0151 -0.7767 -0.7559 0.6431 0.6588 1.9029 1.9214 1.9690 2.0120 2.3516 2.4086 2.8024 2.8308 3.1234 3.1373 3.4764 3.4903 4.0005 4.0486 4.4396 4.4647 4.7338 4.7678 5.6628 5.6787 8.4177 8.4359 9.5333 9.5419 9.7382 9.7585 10.2406 10.2441 k = 0.1471 0.5718 0.3817 ( 12125 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8927 -5.8922 -5.3872 -5.3870 -4.7497 -4.7489 -4.0330 -4.0312 -0.7947 -0.7758 0.6440 0.6581 1.8692 1.8903 1.9671 2.0049 2.3256 2.3832 2.8009 2.8285 3.1671 3.1801 3.5162 3.5281 3.9789 4.0297 4.4827 4.5103 4.6612 4.6970 5.6410 5.6617 8.5139 8.5344 9.5463 9.5528 9.7815 9.8081 10.3069 10.3104 k = 0.1287 0.5666 0.3881 ( 12120 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9073 -5.9068 -5.3940 -5.3938 -4.6974 -4.6966 -4.0515 -4.0497 -0.8118 -0.7951 0.6448 0.6574 1.8380 1.8603 1.9679 2.0007 2.3001 2.3563 2.8001 2.8260 3.2127 3.2263 3.5585 3.5682 3.9538 4.0059 4.5311 4.5466 4.5933 4.6387 5.6089 5.6338 8.6165 8.6392 9.5506 9.5557 9.8361 9.8690 10.3700 10.3738 k = 0.1103 0.5614 0.3945 ( 12116 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9201 -5.9197 -5.4005 -5.4003 -4.6458 -4.6450 -4.0723 -4.0706 -0.8277 -0.8132 0.6457 0.6565 1.8114 1.8336 1.9691 1.9968 2.2772 2.3299 2.7996 2.8232 3.2586 3.2739 3.6026 3.6101 3.9262 3.9781 4.5109 4.5358 4.5876 4.6462 5.5683 5.5966 8.7242 8.7490 9.5504 9.5544 9.8926 9.9317 10.4234 10.4273 k = 0.0920 0.5562 0.4008 ( 12120 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9310 -5.9306 -5.4065 -5.4064 -4.5959 -4.5950 -4.0951 -4.0935 -0.8417 -0.8296 0.6466 0.6555 1.7899 1.8109 1.9695 1.9923 2.2585 2.3057 2.7994 2.8200 3.3037 3.3208 3.6473 3.6532 3.8976 3.9476 4.4480 4.4728 4.6454 4.6963 5.5216 5.5522 8.8356 8.8620 9.5483 9.5516 9.9395 9.9848 10.4543 10.4582 k = 0.0736 0.5510 0.4072 ( 12121 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9399 -5.9397 -5.4117 -5.4116 -4.5488 -4.5480 -4.1192 -4.1178 -0.8536 -0.8438 0.6475 0.6546 1.7736 1.7922 1.9691 1.9867 2.2447 2.2845 2.7994 2.8165 3.3467 3.3652 3.6909 3.6961 3.8697 3.9157 4.3873 4.4105 4.7049 4.7516 5.4718 5.5032 8.9483 8.9757 9.5456 9.5484 9.9625 10.0127 10.4485 10.4546 k = 0.0552 0.5458 0.4136 ( 12111 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9469 -5.9467 -5.4159 -5.4158 -4.5062 -4.5054 -4.1434 -4.1422 -0.8630 -0.8556 0.6484 0.6537 1.7622 1.7773 1.9680 1.9806 2.2360 2.2670 2.7996 2.8128 3.3862 3.4045 3.7309 3.7364 3.8453 3.8845 4.3332 4.3533 4.7633 4.8043 5.4230 5.4528 9.0587 9.0858 9.5432 9.5455 9.9500 9.9996 10.4302 10.4380 k = 0.0368 0.5406 0.4200 ( 12107 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9519 -5.9518 -5.4189 -5.4188 -4.4706 -4.4700 -4.1656 -4.1646 -0.8695 -0.8646 0.6493 0.6528 1.7554 1.7661 1.9668 1.9748 2.2321 2.2532 2.8003 2.8093 3.4200 3.4354 3.7630 3.7694 3.8289 3.8572 4.2897 4.3049 4.8163 4.8484 5.3809 5.4057 9.1601 9.1841 9.5415 9.5433 9.9083 9.9493 10.4270 10.4331 k = 0.0184 0.5354 0.4263 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9549 -5.9548 -5.4208 -5.4207 -4.4458 -4.4454 -4.1820 -4.1815 -0.8730 -0.8705 0.6501 0.6519 1.7528 1.7583 1.9664 1.9702 2.2322 2.2429 2.8016 2.8062 3.4449 3.4540 3.7811 3.7874 3.8262 3.8393 4.2618 4.2702 4.8578 4.8760 5.3537 5.3683 9.2399 9.2554 9.5408 9.5419 9.8650 9.8893 10.4329 10.4360 k = 0.0000 0.5301 0.4327 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9559 -5.9559 -5.4214 -5.4214 -4.4366 -4.4366 -4.1881 -4.1881 -0.8734 -0.8734 0.6510 0.6510 1.7538 1.7538 1.9673 1.9673 2.2359 2.2359 2.8036 2.8036 3.4572 3.4572 3.7880 3.7880 3.8319 3.8319 4.2547 4.2547 4.8797 4.8797 5.3489 5.3489 9.2772 9.2772 9.5411 9.5411 9.8541 9.8541 10.4371 10.4371 k = 0.0000 0.5301 0.4327 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9559 -5.9559 -5.4214 -5.4214 -4.4366 -4.4366 -4.1881 -4.1881 -0.8734 -0.8734 0.6510 0.6510 1.7538 1.7538 1.9673 1.9673 2.2359 2.2359 2.8036 2.8036 3.4572 3.4572 3.7880 3.7880 3.8319 3.8319 4.2547 4.2547 4.8797 4.8797 5.3489 5.3489 9.2772 9.2772 9.5411 9.5411 9.8541 9.8541 10.4371 10.4371 k = 0.0083 0.5184 0.4471 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9550 -5.9549 -5.4207 -5.4206 -4.4373 -4.4373 -4.1887 -4.1886 -0.8756 -0.8745 0.6446 0.6448 1.7491 1.7518 1.9687 1.9726 2.2409 2.2409 2.7934 2.7949 3.4608 3.4635 3.7925 3.7950 3.8373 3.8398 4.2583 4.2587 4.8780 4.8807 5.3474 5.3475 9.2739 9.2767 9.5422 9.5437 9.8425 9.8431 10.4448 10.4481 k = 0.0167 0.5066 0.4616 ( 12106 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9523 -5.9522 -5.4185 -5.4185 -4.4396 -4.4395 -4.1905 -4.1904 -0.8812 -0.8790 0.6262 0.6266 1.7370 1.7422 1.9766 1.9844 2.2562 2.2565 2.7656 2.7686 3.4739 3.4792 3.8077 3.8123 3.8559 3.8604 4.2696 4.2700 4.8757 4.8811 5.3430 5.3432 9.2672 9.2726 9.5470 9.5497 9.8108 9.8123 10.4682 10.4747 k = 0.0250 0.4948 0.4760 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9479 -5.9477 -5.4150 -5.4149 -4.4433 -4.4431 -4.1935 -4.1934 -0.8900 -0.8867 0.5968 0.5974 1.7166 1.7237 1.9912 2.0022 2.2827 2.2831 2.7235 2.7277 3.4953 3.5029 3.8327 3.8384 3.8863 3.8922 4.2888 4.2890 4.8728 4.8813 5.3357 5.3359 9.2577 9.2653 9.5550 9.5587 9.7646 9.7676 10.5004 10.5097 k = 0.0333 0.4831 0.4904 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9416 -5.9414 -5.4101 -5.4099 -4.4485 -4.4483 -4.1978 -4.1976 -0.9015 -0.8972 0.5582 0.5589 1.6870 1.6957 2.0115 2.0254 2.3203 2.3211 2.6712 2.6765 3.5232 3.5327 3.8669 3.8729 3.9250 3.9317 4.3155 4.3164 4.8693 4.8814 5.3255 5.3257 9.2465 9.2557 9.5659 9.5700 9.7097 9.7146 10.5329 10.5452 k = 0.0417 0.4713 0.5048 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9336 -5.9333 -5.4037 -5.4036 -4.4552 -4.4549 -4.2032 -4.2030 -0.9154 -0.9102 0.5122 0.5128 1.6488 1.6584 2.0360 2.0522 2.3684 2.3696 2.6132 2.6200 3.5560 3.5667 3.9099 3.9160 3.9682 3.9758 4.3495 4.3523 4.8656 4.8820 5.3124 5.3125 9.2344 9.2449 9.5789 9.5825 9.6512 9.6576 10.5570 10.5727 k = 0.0500 0.4595 0.5193 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9238 -5.9235 -5.3961 -5.3959 -4.4634 -4.4631 -4.2099 -4.2096 -0.9312 -0.9252 0.4604 0.4610 1.6030 1.6133 2.0616 2.0794 2.4255 2.4267 2.5548 2.5639 3.5926 3.6036 3.9606 3.9674 4.0127 4.0223 4.3901 4.3960 4.8620 4.8838 5.2965 5.2965 9.2225 9.2337 9.5794 9.5919 9.6013 9.6084 10.5659 10.5845 k = 0.0583 0.4477 0.5337 ( 12104 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9123 -5.9119 -5.3871 -5.3869 -4.4731 -4.4727 -4.2178 -4.2174 -0.9484 -0.9417 0.4044 0.4048 1.5514 1.5620 2.0830 2.1009 2.4863 2.4884 2.5040 2.5200 3.6322 3.6428 4.0163 4.0263 4.0567 4.0715 4.4357 4.4459 4.8593 4.8877 5.2777 5.2779 9.2114 9.2229 9.5245 9.5414 9.6108 9.6189 10.5579 10.5787 k = 0.0667 0.4360 0.5481 ( 12110 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8991 -5.8987 -5.3769 -5.3767 -4.4842 -4.4838 -4.2270 -4.2265 -0.9664 -0.9591 0.3455 0.3457 1.4957 1.5063 2.0914 2.1072 2.4659 2.4801 2.5598 2.5652 3.6746 3.6843 4.0713 4.0890 4.1018 4.1270 4.4836 4.4993 4.8587 4.8952 5.2561 5.2568 9.2021 9.2134 9.4659 9.4859 9.6283 9.6359 10.5353 10.5578 k = 0.0750 0.4242 0.5625 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8842 -5.8837 -5.3655 -5.3652 -4.4969 -4.4964 -4.2374 -4.2369 -0.9847 -0.9768 0.2846 0.2846 1.4373 1.4478 2.0773 2.0893 2.4558 2.4776 2.6327 2.6380 3.7200 3.7284 4.1204 4.1359 4.1658 4.1925 4.5306 4.5526 4.8626 4.9084 5.2319 5.2334 9.1949 9.2057 9.4091 9.4329 9.6469 9.6541 10.5005 10.5246 k = 0.0833 0.4124 0.5769 ( 12106 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8676 -5.8671 -5.3530 -5.3527 -4.5110 -4.5104 -4.2490 -4.2485 -1.0027 -0.9945 0.2224 0.2227 1.3778 1.3880 2.0383 2.0469 2.4742 2.5024 2.7077 2.7136 3.7687 3.7755 4.1638 4.1744 4.2397 4.2663 4.5733 4.6009 4.8741 4.9291 5.2053 5.2080 9.1905 9.2002 9.3551 9.3831 9.6662 9.6729 10.4559 10.4811 k = 0.0917 0.4006 0.5914 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8494 -5.8488 -5.3394 -5.3391 -4.5265 -4.5259 -4.2620 -4.2614 -1.0200 -1.0114 0.1596 0.1602 1.3181 1.3279 1.9814 1.9877 2.5142 2.5475 2.7833 2.7901 3.8211 3.8261 4.2039 4.2101 4.3161 4.3445 4.6093 4.6391 4.8974 4.9589 5.1765 5.1814 9.1889 9.1971 9.3041 9.3367 9.6860 9.6921 10.4037 10.4295 k = 0.1000 0.3889 0.6058 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8297 -5.8290 -5.3250 -5.3246 -4.5433 -4.5426 -4.2761 -4.2756 -1.0361 -1.0272 0.0968 0.0977 1.2592 1.2686 1.9145 1.9194 2.5681 2.6053 2.8585 2.8664 3.8773 3.8803 4.2415 4.2426 4.3929 4.4244 4.6385 4.6650 4.9340 4.9968 5.1461 5.1547 9.1900 9.1963 9.2563 9.2938 9.7060 9.7112 10.3463 10.3723 k = 0.1083 0.3771 0.6202 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8084 -5.8077 -5.3097 -5.3094 -4.5613 -4.5606 -4.2916 -4.2910 -1.0505 -1.0414 0.0343 0.0355 1.2021 1.2110 1.8426 1.8467 2.6306 2.6710 2.9323 2.9415 3.9374 3.9383 4.2709 4.2761 4.4681 4.5038 4.6629 4.6814 4.9812 5.0388 5.1149 5.1314 9.1930 9.1968 9.2122 9.2549 9.7260 9.7301 10.2859 10.3117 k = 0.1167 0.3653 0.6346 ( 12104 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7856 -5.7849 -5.2939 -5.2935 -4.5803 -4.5796 -4.3082 -4.3076 -1.0629 -1.0536 -0.0277 -0.0261 1.1473 1.1556 1.7686 1.7722 2.6988 2.7418 3.0042 3.0148 3.9997 4.0011 4.2934 4.3064 4.5396 4.5801 4.6858 4.6942 5.0327 5.0673 5.0855 5.1276 9.1687 9.1943 9.2000 9.2235 9.7460 9.7485 10.2244 10.2497 k = 0.1250 0.3536 0.6491 ( 12102 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7614 -5.7606 -5.2777 -5.2772 -4.6003 -4.5995 -4.3261 -4.3255 -1.0729 -1.0636 -0.0890 -0.0870 1.0955 1.1033 1.6942 1.6974 2.7707 2.8160 3.0736 3.0858 4.0639 4.0675 4.3088 4.3304 4.6045 4.6483 4.7104 4.7114 5.0485 5.0621 5.0962 5.1639 9.1298 9.1737 9.2056 9.2129 9.7661 9.7665 10.1632 10.1878 k = 0.1333 0.3418 0.6635 ( 12092 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7359 -5.7351 -5.2613 -5.2608 -4.6209 -4.6200 -4.3452 -4.3445 -1.0803 -1.0709 -0.1493 -0.1469 1.0473 1.0545 1.6205 1.6234 2.8452 2.8925 3.1404 3.1542 4.1298 4.1355 4.3160 4.3460 4.6595 4.6978 4.7388 4.7438 5.0276 5.0527 5.1486 5.2122 9.0930 9.1437 9.2100 9.2126 9.7850 9.7868 10.1035 10.1273 k = 0.1417 0.3300 0.6779 ( 12100 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7091 -5.7082 -5.2452 -5.2446 -4.6418 -4.6409 -4.3653 -4.3646 -1.0849 -1.0755 -0.2087 -0.2059 1.0030 1.0096 1.5482 1.5508 2.9214 2.9705 3.2046 3.2200 4.1955 4.2028 4.3147 4.3517 4.7003 4.7322 4.7721 4.7838 5.0183 5.0546 5.2004 5.2606 9.0583 9.1136 9.2110 9.2110 9.8051 9.8093 10.0463 10.0691 k = 0.1500 0.3182 0.6923 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6810 -5.6801 -5.2296 -5.2290 -4.6625 -4.6616 -4.3865 -4.3858 -1.0864 -1.0771 -0.2670 -0.2638 0.9631 0.9691 1.4778 1.4802 2.9987 3.0493 3.2662 3.2834 4.2577 4.2657 4.3059 4.3479 4.7248 4.7677 4.8082 4.8117 5.0308 5.0722 5.2484 5.3060 9.0254 9.0844 9.2048 9.2062 9.8287 9.8352 9.9925 10.0142 k = 0.1583 0.3065 0.7068 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6519 -5.6509 -5.2152 -5.2146 -4.6825 -4.6816 -4.4087 -4.4080 -1.0848 -1.0755 -0.3242 -0.3205 0.9279 0.9333 1.4097 1.4119 3.0767 3.1284 3.3255 3.3444 4.2885 4.3080 4.3207 4.3399 4.7391 4.8041 4.8199 4.8569 5.0647 5.1036 5.2916 5.3469 8.9943 9.0562 9.1922 9.1941 9.8574 9.8659 9.9432 9.9634 k = 0.1667 0.2947 0.7212 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6218 -5.6207 -5.2025 -5.2019 -4.7012 -4.7003 -4.4318 -4.4311 -1.0799 -1.0707 -0.3802 -0.3761 0.8976 0.9024 1.3442 1.3462 3.1549 3.2074 3.3828 3.4033 4.2672 4.3075 4.3567 4.3619 4.7559 4.8152 4.8587 4.9059 5.1094 5.1433 5.3290 5.3822 8.9650 9.0290 9.1727 9.1740 9.8843 9.8990 9.9066 9.9207 k = 0.1750 0.2829 0.7356 ( 12116 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5907 -5.5897 -5.1924 -5.1917 -4.7178 -4.7168 -4.4557 -4.4550 -1.0717 -1.0626 -0.4350 -0.4305 0.8724 0.8766 1.2817 1.2835 3.2331 3.2862 3.4381 3.4605 4.2409 4.2828 4.3694 4.3826 4.7863 4.8298 4.9079 4.9570 5.1560 5.1856 5.3601 5.4113 8.9375 9.0027 9.1466 9.1469 9.8548 9.8739 9.9369 9.9460 k = 0.1833 0.2711 0.7500 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5589 -5.5578 -5.1857 -5.1849 -4.7312 -4.7303 -4.4803 -4.4795 -1.0602 -1.0512 -0.4884 -0.4835 0.8525 0.8562 1.2223 1.2239 3.3110 3.3643 3.4919 3.5161 4.2107 4.2522 4.3580 4.3813 4.8331 4.8607 4.9596 5.0090 5.1999 5.2267 5.3843 5.4334 8.9123 8.9778 9.1135 9.1163 9.8212 9.8390 9.9767 9.9860 k = 0.1917 0.2594 0.7645 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5265 -5.5254 -5.1833 -5.1824 -4.7407 -4.7398 -4.5054 -4.5046 -1.0454 -1.0365 -0.5404 -0.5351 0.8380 0.8411 1.1663 1.1677 3.3884 3.4415 3.5444 3.5704 4.1774 4.2178 4.3278 4.3597 4.8921 4.9069 5.0119 5.0606 5.2386 5.2641 5.4012 5.4483 8.8896 8.9545 9.0768 9.0827 9.7934 9.8098 10.0049 10.0133 k = 0.2000 0.2476 0.7789 ( 12118 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4936 -5.4924 -5.1858 -5.1849 -4.7455 -4.7446 -4.5308 -4.5300 -1.0272 -1.0185 -0.5908 -0.5851 0.8289 0.8315 1.1139 1.1151 3.4651 3.5177 3.5957 3.6238 4.1414 4.1804 4.2850 4.3230 4.9577 4.9627 5.0634 5.1108 5.2707 5.2961 5.4106 5.4554 8.8700 8.9335 9.0386 9.0483 9.7722 9.7873 10.0064 10.0125 k = 0.2083 0.2358 0.7933 ( 12110 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4604 -5.4593 -5.1937 -5.1927 -4.7452 -4.7443 -4.5564 -4.5556 -1.0059 -0.9974 -0.6396 -0.6336 0.8252 0.8273 1.0653 1.0663 3.5409 3.5924 3.6460 3.6765 4.1033 4.1406 4.2339 4.2762 5.0230 5.0254 5.1130 5.1584 5.2952 5.3217 5.4122 5.4546 8.8542 8.9154 9.0009 9.0148 9.7578 9.7716 9.9814 9.9857 k = 0.2167 0.2241 0.8077 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4272 -5.4261 -5.2068 -5.2058 -4.7397 -4.7389 -4.5820 -4.5812 -0.9814 -0.9730 -0.6866 -0.6803 0.8268 0.8286 1.0207 1.0215 3.6155 3.6651 3.6953 3.7290 4.0634 4.0990 4.1772 4.2228 5.0840 5.0919 5.1595 5.2024 5.3117 5.3402 5.4060 5.4457 8.8426 8.9008 8.9654 8.9838 9.7508 9.7631 9.9432 9.9469 k = 0.2250 0.2123 0.8222 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3943 -5.3931 -5.2248 -5.2237 -4.7296 -4.7287 -4.6072 -4.6064 -0.9538 -0.9457 -0.7317 -0.7251 0.8338 0.8351 0.9803 0.9808 3.6886 3.7348 3.7437 3.7821 4.0221 4.0558 4.1169 4.1649 5.1428 5.1551 5.2019 5.2418 5.3196 5.3513 5.3921 5.4290 8.8356 8.8902 8.9337 8.9568 9.7511 9.7621 9.9016 9.9056 k = 0.2333 0.2005 0.8366 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3619 -5.3607 -5.2469 -5.2457 -4.7153 -4.7145 -4.6318 -4.6310 -0.9234 -0.9155 -0.7747 -0.7678 0.8460 0.8469 0.9443 0.9445 3.7589 3.7915 3.7989 3.8371 3.9799 4.0117 4.0546 4.1044 5.1973 5.2122 5.2389 5.2759 5.3189 5.3553 5.3711 5.4047 8.8332 8.8839 8.9073 8.9350 9.7590 9.7686 9.8619 9.8667 k = 0.2417 0.1887 0.8510 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3305 -5.3293 -5.2723 -5.2712 -4.6978 -4.6970 -4.6554 -4.6546 -0.8902 -0.8825 -0.8155 -0.8082 0.8633 0.8639 0.9128 0.9128 3.8197 3.8413 3.8549 3.8921 3.9376 3.9698 3.9941 4.0438 5.2452 5.2583 5.2691 5.3051 5.3091 5.3455 5.3537 5.3742 8.8344 8.8815 8.8885 8.9202 9.7743 9.7824 9.8267 9.8326 k = 0.2500 0.1770 0.8654 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3010 -5.2998 -5.2998 -5.2986 -4.6780 -4.6771 -4.6771 -4.6765 -0.8577 -0.8505 -0.8505 -0.8428 0.8840 0.8840 0.8872 0.8878 3.8482 3.8940 3.8940 3.8946 3.9086 3.9585 3.9585 4.0023 5.2781 5.2781 5.2812 5.2953 5.3287 5.3287 5.3462 5.3529 8.8358 8.8811 8.8811 8.9147 9.7940 9.8001 9.8001 9.8080 k = 0.2500 0.1770 0.8654 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3010 -5.2998 -5.2998 -5.2986 -4.6780 -4.6771 -4.6771 -4.6765 -0.8577 -0.8505 -0.8505 -0.8428 0.8840 0.8840 0.8872 0.8878 3.8482 3.8940 3.8940 3.8946 3.9086 3.9585 3.9585 4.0023 5.2781 5.2781 5.2812 5.2953 5.3287 5.3287 5.3462 5.3529 8.8358 8.8811 8.8811 8.9147 9.7940 9.8001 9.8001 9.8080 k = 0.2632 0.1863 0.8540 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3162 -5.3150 -5.2853 -5.2842 -4.6890 -4.6882 -4.6655 -4.6647 -0.8756 -0.8682 -0.8333 -0.8260 0.8760 0.8772 0.9013 0.9020 3.8069 3.8125 3.8262 3.8403 3.9543 3.9878 4.0473 4.0754 5.2646 5.2677 5.2849 5.2999 5.3205 5.3333 5.3568 5.3575 8.8310 8.8765 8.8808 8.9134 9.7843 9.7915 9.8122 9.8184 k = 0.2763 0.1956 0.8426 ( 12123 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3307 -5.3296 -5.2725 -5.2715 -4.6993 -4.6985 -4.6533 -4.6525 -0.8969 -0.8895 -0.8138 -0.8069 0.8758 0.8778 0.9209 0.9220 3.7221 3.7252 3.7441 3.7554 3.9955 4.0195 4.1721 4.1926 5.2440 5.2502 5.2842 5.3020 5.3139 5.3364 5.3684 5.3753 8.8150 8.8611 8.8810 8.9114 9.7764 9.7842 9.8274 9.8322 k = 0.2895 0.2049 0.8312 ( 12119 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3440 -5.3430 -5.2620 -5.2610 -4.7085 -4.7078 -4.6415 -4.6408 -0.9178 -0.9104 -0.7952 -0.7886 0.8840 0.8868 0.9445 0.9459 3.6306 3.6341 3.6599 3.6675 4.0371 4.0561 4.2916 4.3072 5.2241 5.2313 5.2809 5.2999 5.3084 5.3364 5.3840 5.3932 8.7881 8.8344 8.8820 8.9098 9.7729 9.7812 9.8440 9.8471 k = 0.3026 0.2142 0.8198 ( 12116 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3560 -5.3550 -5.2534 -5.2525 -4.7167 -4.7160 -4.6307 -4.6300 -0.9371 -0.9298 -0.7776 -0.7714 0.8999 0.9034 0.9721 0.9735 3.5389 3.5415 3.5739 3.5789 4.0784 4.0938 4.4017 4.4132 5.2062 5.2133 5.2776 5.2949 5.3022 5.3359 5.4002 5.4102 8.7524 8.7983 8.8829 8.9080 9.7741 9.7828 9.8629 9.8641 k = 0.3158 0.2235 0.8084 ( 12106 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3666 -5.3657 -5.2467 -5.2459 -4.7237 -4.7231 -4.6213 -4.6207 -0.9538 -0.9468 -0.7611 -0.7553 0.9227 0.9267 1.0032 1.0047 3.4477 3.4493 3.4875 3.4906 4.1188 4.1313 4.4986 4.5063 5.1907 5.1969 5.2768 5.2875 5.2950 5.3374 5.4154 5.4255 8.7101 8.7551 8.8831 8.9054 9.7801 9.7892 9.8838 9.8847 k = 0.3289 0.2328 0.7970 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3757 -5.3749 -5.2417 -5.2409 -4.7297 -4.7291 -4.6139 -4.6133 -0.9672 -0.9603 -0.7456 -0.7403 0.9514 0.9560 1.0377 1.0391 3.3579 3.3583 3.4018 3.4035 4.1578 4.1676 4.5781 4.5829 5.1775 5.1822 5.2780 5.2784 5.2900 5.3433 5.4296 5.4394 8.6638 8.7072 8.8822 8.9019 9.7908 9.8005 9.9068 9.9100 k = 0.3421 0.2422 0.7855 ( 12105 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3834 -5.3826 -5.2383 -5.2375 -4.7346 -4.7340 -4.6088 -4.6083 -0.9762 -0.9696 -0.7313 -0.7264 0.9851 0.9902 1.0750 1.0763 3.2694 3.2700 3.3176 3.3181 4.1950 4.2020 4.6364 4.6396 5.1661 5.1688 5.2680 5.2717 5.2994 5.3546 5.4438 5.4522 8.6163 8.6575 8.8802 8.8974 9.8063 9.8166 9.9333 9.9389 k = 0.3553 0.2515 0.7741 ( 12101 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3894 -5.3887 -5.2363 -5.2356 -4.7384 -4.7378 -4.6062 -4.6058 -0.9804 -0.9740 -0.7180 -0.7137 1.0230 1.0285 1.1147 1.1157 3.1832 3.1849 3.2354 3.2359 4.2297 4.2338 4.6715 4.6749 5.1559 5.1567 5.2571 5.2617 5.3191 5.3690 5.4601 5.4651 8.5707 8.6092 8.8770 8.8920 9.8264 9.8373 9.9632 9.9710 k = 0.3684 0.2608 0.7627 ( 12109 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3939 -5.3932 -5.2357 -5.2351 -4.7410 -4.7405 -4.6065 -4.6061 -0.9789 -0.9728 -0.7058 -0.7020 1.0640 1.0699 1.1562 1.1568 3.1007 3.1032 3.1560 3.1573 4.2613 4.2623 4.6844 4.6899 5.1457 5.1466 5.2468 5.2517 5.3411 5.3812 5.4804 5.4813 8.5299 8.5653 8.8727 8.8856 9.8509 9.8625 9.9959 10.0058 k = 0.3816 0.2701 0.7513 ( 12105 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3968 -5.3962 -5.2367 -5.2361 -4.7425 -4.7421 -4.6095 -4.6092 -0.9716 -0.9657 -0.6946 -0.6914 1.1071 1.1134 1.1986 1.1988 3.0226 3.0259 3.0807 3.0828 4.2866 4.2890 4.6786 4.6874 5.1359 5.1379 5.2378 5.2429 5.3582 5.3867 5.4997 5.5071 8.4972 8.5291 8.8672 8.8783 9.8793 9.8916 10.0305 10.0421 k = 0.3947 0.2794 0.7399 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3980 -5.3974 -5.2392 -5.2387 -4.7429 -4.7425 -4.6153 -4.6150 -0.9579 -0.9524 -0.6845 -0.6818 1.1515 1.1580 1.2408 1.2410 2.9498 2.9538 3.0104 3.0131 4.3061 4.3122 4.6580 4.6708 5.1276 5.1303 5.2312 5.2362 5.3657 5.3850 5.5214 5.5326 8.4753 8.5033 8.8607 8.8701 9.9111 9.9242 10.0657 10.0787 k = 0.4079 0.2887 0.7285 ( 12102 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3975 -5.3970 -5.2434 -5.2430 -4.7421 -4.7418 -4.6235 -4.6232 -0.9380 -0.9328 -0.6752 -0.6732 1.1960 1.2027 1.2817 1.2825 2.8834 2.8880 2.9460 2.9493 4.3199 4.3301 4.6262 4.6432 5.1209 5.1242 5.2275 5.2323 5.3641 5.3772 5.5403 5.5522 8.4665 8.4904 8.8532 8.8613 9.9457 9.9593 10.0998 10.1135 k = 0.4211 0.2980 0.7171 ( 12101 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3952 -5.3948 -5.2496 -5.2493 -4.7403 -4.7399 -4.6337 -4.6335 -0.9117 -0.9068 -0.6670 -0.6656 1.2396 1.2464 1.3204 1.3217 2.8246 2.8296 2.8885 2.8923 4.3275 4.3420 4.5860 4.6070 5.1163 5.1202 5.2268 5.2315 5.3552 5.3646 5.5508 5.5612 8.4725 8.4921 8.8450 8.8519 9.9820 9.9962 10.1304 10.1445 k = 0.4342 0.3074 0.7057 ( 12107 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3913 -5.3909 -5.2580 -5.2577 -4.7372 -4.7370 -4.6456 -4.6454 -0.8793 -0.8748 -0.6596 -0.6588 1.2810 1.2879 1.3555 1.3574 2.7744 2.7797 2.8390 2.8432 4.3286 4.3475 4.5393 4.5641 5.1142 5.1186 5.2287 5.2335 5.3413 5.3487 5.5493 5.5570 8.4940 8.5092 8.8362 8.8420 10.0189 10.0334 10.1549 10.1690 k = 0.4474 0.3167 0.6943 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3856 -5.3853 -5.2690 -5.2688 -4.7331 -4.7329 -4.6584 -4.6582 -0.8411 -0.8370 -0.6532 -0.6530 1.3194 1.3261 1.3857 1.3882 2.7343 2.7396 2.7985 2.8029 4.3230 4.3463 4.4876 4.5157 5.1146 5.1196 5.2317 5.2370 5.3248 5.3314 5.5340 5.5387 8.5303 8.5414 8.8270 8.8317 10.0546 10.0693 10.1708 10.1847 k = 0.4605 0.3260 0.6828 ( 12110 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3781 -5.3779 -5.2829 -5.2827 -4.7278 -4.7276 -4.6714 -4.6713 -0.7975 -0.7938 -0.6482 -0.6478 1.3535 1.3598 1.4098 1.4128 2.7051 2.7100 2.7682 2.7725 4.3113 4.3386 4.4321 4.4631 5.1175 5.1229 5.2316 5.2379 5.3105 5.3171 5.5049 5.5067 8.5802 8.5874 8.8175 8.8214 10.0867 10.1015 10.1759 10.1899 k = 0.4737 0.3353 0.6714 ( 12114 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3689 -5.3688 -5.3000 -5.2999 -4.7215 -4.7213 -4.6840 -4.6840 -0.7491 -0.7458 -0.6443 -0.6433 1.3826 1.3882 1.4272 1.4305 2.6875 2.6916 2.7490 2.7527 4.2938 4.3244 4.3739 4.4069 5.1221 5.1277 5.2223 5.2287 5.3061 5.3123 5.4628 5.4635 8.6410 8.6448 8.8081 8.8112 10.1118 10.1266 10.1696 10.1839 k = 0.4868 0.3446 0.6600 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3580 -5.3579 -5.3207 -5.3207 -4.7140 -4.7139 -4.6956 -4.6955 -0.6965 -0.6938 -0.6413 -0.6397 1.4058 1.4097 1.4383 1.4410 2.6818 2.6842 2.7416 2.7440 4.2714 4.3000 4.3183 4.3480 5.1260 5.1305 5.2037 5.2084 5.3124 5.3172 5.4115 5.4138 8.7084 8.7093 8.8001 8.8023 10.1250 10.1389 10.1532 10.1671 k = 0.5000 0.3539 0.6486 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3459 -5.3459 -5.3444 -5.3444 -4.7059 -4.7059 -4.7049 -4.7049 -0.6437 -0.6437 -0.6341 -0.6341 1.4212 1.4212 1.4465 1.4465 2.6871 2.6871 2.7464 2.7464 4.2447 4.2447 4.2873 4.2873 5.1216 5.1216 5.1878 5.1878 5.3122 5.3122 5.3718 5.3718 8.7659 8.7659 8.8061 8.8061 10.1195 10.1195 10.1411 10.1411 k = 0.5000 0.3539 0.6486 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3459 -5.3459 -5.3444 -5.3444 -4.7059 -4.7059 -4.7049 -4.7049 -0.6437 -0.6437 -0.6341 -0.6341 1.4212 1.4212 1.4465 1.4465 2.6871 2.6871 2.7464 2.7464 4.2447 4.2447 4.2873 4.2873 5.1216 5.1216 5.1878 5.1878 5.3122 5.3122 5.3718 5.3718 8.7659 8.7659 8.8061 8.8061 10.1195 10.1195 10.1411 10.1411 k = 0.5000 0.3539 0.6283 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3584 -5.3584 -5.3570 -5.3570 -4.7044 -4.7044 -4.7034 -4.7034 -0.5912 -0.5912 -0.5809 -0.5809 1.4357 1.4357 1.4594 1.4594 2.7037 2.7037 2.7637 2.7637 4.1629 4.1629 4.2096 4.2096 5.0914 5.0914 5.1643 5.1643 5.2719 5.2719 5.3373 5.3373 8.8199 8.8199 8.8607 8.8607 10.0593 10.0593 10.0864 10.0864 k = 0.5000 0.3539 0.6081 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3732 -5.3732 -5.3718 -5.3718 -4.7003 -4.7003 -4.6993 -4.6993 -0.5378 -0.5378 -0.5268 -0.5268 1.4522 1.4522 1.4740 1.4740 2.7216 2.7216 2.7823 2.7823 4.0812 4.0812 4.1319 4.1319 5.0596 5.0596 5.1388 5.1388 5.2328 5.2328 5.3035 5.3035 8.8703 8.8703 8.9117 8.9117 9.9764 9.9764 10.0066 10.0066 k = 0.5000 0.3539 0.5878 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3903 -5.3903 -5.3889 -5.3889 -4.6932 -4.6932 -4.6922 -4.6922 -0.4845 -0.4845 -0.4728 -0.4728 1.4711 1.4711 1.4908 1.4908 2.7405 2.7405 2.8020 2.8020 4.0006 4.0006 4.0553 4.0553 5.0265 5.0265 5.1110 5.1110 5.1954 5.1954 5.2703 5.2703 8.9153 8.9153 8.9571 8.9571 9.8803 9.8803 9.9112 9.9112 k = 0.5000 0.3539 0.5675 ( 12112 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4094 -5.4094 -5.4082 -5.4082 -4.6831 -4.6831 -4.6822 -4.6822 -0.4324 -0.4324 -0.4198 -0.4198 1.4927 1.4927 1.5102 1.5102 2.7605 2.7605 2.8229 2.8229 3.9225 3.9225 3.9810 3.9810 4.9923 4.9923 5.0807 5.0807 5.1603 5.1603 5.2379 5.2379 8.9532 8.9532 8.9950 8.9950 9.7768 9.7768 9.8065 9.8065 k = 0.5000 0.3539 0.5473 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4306 -5.4306 -5.4294 -5.4294 -4.6701 -4.6701 -4.6693 -4.6693 -0.3824 -0.3824 -0.3690 -0.3690 1.5176 1.5176 1.5327 1.5327 2.7814 2.7814 2.8447 2.8447 3.8476 3.8476 3.9099 3.9099 4.9574 4.9574 5.0481 5.0481 5.1278 5.1278 5.2064 5.2064 8.9820 8.9820 9.0233 9.0233 9.6701 9.6701 9.6971 9.6971 k = 0.5000 0.3539 0.5270 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4534 -5.4534 -5.4523 -5.4523 -4.6543 -4.6543 -4.6534 -4.6534 -0.3358 -0.3358 -0.3216 -0.3216 1.5462 1.5462 1.5587 1.5587 2.8031 2.8031 2.8675 2.8675 3.7769 3.7769 3.8428 3.8428 4.9221 4.9221 5.0135 5.0135 5.0978 5.0978 5.1757 5.1757 8.9994 8.9994 9.0392 9.0392 9.5637 9.5637 9.5862 9.5862 k = 0.5000 0.3539 0.5067 ( 12110 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.4776 -5.4776 -5.4765 -5.4765 -4.6357 -4.6357 -4.6350 -4.6350 -0.2935 -0.2935 -0.2785 -0.2785 1.5790 1.5790 1.5891 1.5891 2.8255 2.8255 2.8910 2.8910 3.7112 3.7112 3.7804 3.7804 4.8866 4.8866 4.9779 4.9779 5.0699 5.0699 5.1461 5.1461 9.0030 9.0030 9.0398 9.0398 9.4610 9.4610 9.4769 9.4769 k = 0.5000 0.3539 0.4865 ( 12086 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5029 -5.5029 -5.5019 -5.5019 -4.6147 -4.6147 -4.6140 -4.6140 -0.2567 -0.2567 -0.2408 -0.2408 1.6162 1.6162 1.6245 1.6245 2.8485 2.8485 2.9151 2.9151 3.6510 3.6510 3.7235 3.7235 4.8512 4.8512 4.9417 4.9417 5.0437 5.0437 5.1174 5.1174 8.9893 8.9893 9.0212 9.0212 9.3660 9.3660 9.3732 9.3732 k = 0.5000 0.3539 0.4662 ( 12074 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5290 -5.5290 -5.5281 -5.5281 -4.5914 -4.5914 -4.5907 -4.5907 -0.2262 -0.2262 -0.2096 -0.2096 1.6580 1.6580 1.6658 1.6658 2.8719 2.8719 2.9398 2.9398 3.5969 3.5969 3.6724 3.6724 4.8163 4.8163 4.9058 4.9058 5.0188 5.0188 5.0897 5.0897 8.9541 8.9541 8.9807 8.9807 9.2755 9.2755 9.2862 9.2862 k = 0.5000 0.3539 0.4459 ( 12076 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5555 -5.5555 -5.5547 -5.5547 -4.5661 -4.5661 -4.5654 -4.5654 -0.2028 -0.2028 -0.1855 -0.1855 1.7046 1.7046 1.7137 1.7137 2.8955 2.8955 2.9647 2.9647 3.5492 3.5492 3.6275 3.6275 4.7819 4.7819 4.8705 4.8705 4.9951 4.9951 5.0632 5.0632 8.8947 8.8947 8.9190 8.9190 9.1923 9.1923 9.2162 9.2162 k = 0.5000 0.3539 0.4257 ( 12076 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.5824 -5.5824 -5.5816 -5.5816 -4.5389 -4.5389 -4.5383 -4.5383 -0.1869 -0.1869 -0.1690 -0.1690 1.7564 1.7564 1.7681 1.7681 2.9193 2.9193 2.9897 2.9897 3.5082 3.5082 3.5889 3.5889 4.7484 4.7484 4.8362 4.8362 4.9726 4.9726 5.0378 5.0378 8.8148 8.8148 8.8402 8.8402 9.1196 9.1196 9.1542 9.1542 k = 0.5000 0.3539 0.4054 ( 12088 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6092 -5.6092 -5.6085 -5.6085 -4.5102 -4.5102 -4.5096 -4.5096 -0.1787 -0.1787 -0.1605 -0.1605 1.8137 1.8137 1.8286 1.8286 2.9429 2.9429 3.0146 3.0146 3.4740 3.4740 3.5569 3.5569 4.7160 4.7160 4.8031 4.8031 4.9513 4.9513 5.0137 5.0137 8.7229 8.7229 8.7495 8.7495 9.0523 9.0523 9.0934 9.0934 k = 0.5000 0.3539 0.3851 ( 12096 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6358 -5.6358 -5.6351 -5.6351 -4.4802 -4.4802 -4.4796 -4.4796 -0.1781 -0.1781 -0.1597 -0.1597 1.8764 1.8764 1.8950 1.8950 2.9663 2.9663 3.0392 3.0392 3.4467 3.4467 3.5312 3.5312 4.6848 4.6848 4.7714 4.7714 4.9313 4.9313 4.9909 4.9909 8.6257 8.6257 8.6524 8.6524 8.9852 8.9852 9.0296 9.0296 k = 0.5000 0.3539 0.3648 ( 12096 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6619 -5.6619 -5.6613 -5.6613 -4.4491 -4.4491 -4.4485 -4.4485 -0.1847 -0.1847 -0.1665 -0.1665 1.9441 1.9441 1.9666 1.9666 2.9893 2.9893 3.0632 3.0632 3.4261 3.4261 3.5117 3.5117 4.6551 4.6551 4.7413 4.7413 4.9125 4.9125 4.9695 4.9695 8.5270 8.5270 8.5530 8.5530 8.9150 8.9150 8.9608 8.9608 k = 0.5000 0.3539 0.3446 ( 12088 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.6875 -5.6875 -5.6869 -5.6869 -4.4172 -4.4172 -4.4166 -4.4166 -0.1981 -0.1981 -0.1801 -0.1801 2.0163 2.0163 2.0427 2.0427 3.0117 3.0117 3.0865 3.0865 3.4120 3.4120 3.4982 3.4982 4.6270 4.6270 4.7129 4.7129 4.8952 4.8952 4.9496 4.9496 8.4290 8.4290 8.4540 8.4540 8.8407 8.8407 8.8867 8.8867 k = 0.5000 0.3539 0.3243 ( 12098 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7122 -5.7122 -5.7117 -5.7117 -4.3848 -4.3848 -4.3841 -4.3841 -0.2173 -0.2173 -0.1998 -0.1998 2.0921 2.0921 2.1225 2.1225 3.0332 3.0332 3.1088 3.1088 3.4040 3.4040 3.4902 3.4902 4.6008 4.6008 4.6865 4.6865 4.8795 4.8795 4.9314 4.9314 8.3332 8.3332 8.3570 8.3570 8.7621 8.7621 8.8074 8.8074 k = 0.5000 0.3539 0.3040 ( 12080 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7361 -5.7361 -5.7356 -5.7356 -4.3520 -4.3520 -4.3514 -4.3514 -0.2417 -0.2417 -0.2248 -0.2248 2.1706 2.1706 2.2051 2.2051 3.0539 3.0539 3.1299 3.1299 3.4018 3.4018 3.4872 3.4872 4.5766 4.5766 4.6619 4.6619 4.8654 4.8654 4.9148 4.9148 8.2405 8.2405 8.2629 8.2629 8.6798 8.6798 8.7240 8.7240 k = 0.5000 0.3539 0.2838 ( 12080 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7588 -5.7588 -5.7584 -5.7584 -4.3192 -4.3192 -4.3186 -4.3186 -0.2701 -0.2701 -0.2540 -0.2540 2.2508 2.2508 2.2894 2.2894 3.0734 3.0734 3.1497 3.1497 3.4047 3.4047 3.4889 3.4889 4.5545 4.5545 4.6394 4.6394 4.8530 4.8530 4.9001 4.9001 8.1516 8.1516 8.1727 8.1727 8.5947 8.5947 8.6374 8.6374 k = 0.5000 0.3539 0.2635 ( 12088 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.7805 -5.7805 -5.7801 -5.7801 -4.2868 -4.2868 -4.2862 -4.2862 -0.3017 -0.3017 -0.2865 -0.2865 2.3317 2.3317 2.3745 2.3745 3.0917 3.0917 3.1682 3.1682 3.4121 3.4121 3.4944 3.4944 4.5347 4.5347 4.6190 4.6190 4.8426 4.8426 4.8873 4.8873 8.0671 8.0671 8.0870 8.0870 8.5076 8.5076 8.5486 8.5486 k = 0.5000 0.3539 0.2432 ( 12084 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8008 -5.8008 -5.8005 -5.8005 -4.2548 -4.2548 -4.2543 -4.2543 -0.3354 -0.3354 -0.3212 -0.3212 2.4122 2.4122 2.4590 2.4590 3.1087 3.1087 3.1853 3.1853 3.4232 3.4232 3.5033 3.5033 4.5174 4.5174 4.6006 4.6006 4.8343 4.8343 4.8765 4.8765 7.9875 7.9875 8.0062 8.0062 8.4196 8.4196 8.4588 8.4588 k = 0.5000 0.3539 0.2230 ( 12070 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8198 -5.8198 -5.8195 -5.8195 -4.2238 -4.2238 -4.2232 -4.2232 -0.3704 -0.3704 -0.3572 -0.3572 2.4912 2.4912 2.5421 2.5421 3.1240 3.1240 3.2007 3.2007 3.4374 3.4374 3.5149 3.5149 4.5026 4.5026 4.5842 4.5842 4.8280 4.8280 4.8678 4.8678 7.9133 7.9133 7.9309 7.9309 8.3317 8.3317 8.3690 8.3690 k = 0.5000 0.3539 0.2027 ( 12066 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8374 -5.8374 -5.8371 -5.8371 -4.1939 -4.1939 -4.1934 -4.1934 -0.4056 -0.4056 -0.3936 -0.3936 2.5677 2.5677 2.6225 2.6225 3.1377 3.1377 3.2145 3.2145 3.4539 3.4539 3.5284 3.5284 4.4904 4.4904 4.5698 4.5698 4.8240 4.8240 4.8612 4.8612 7.8449 7.8449 7.8615 7.8615 8.2447 8.2447 8.2801 8.2801 k = 0.5000 0.3539 0.1824 ( 12086 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8535 -5.8535 -5.8532 -5.8532 -4.1656 -4.1656 -4.1651 -4.1651 -0.4403 -0.4403 -0.4294 -0.4294 2.6409 2.6409 2.6993 2.6993 3.1494 3.1494 3.2263 3.2263 3.4721 3.4721 3.5431 3.5431 4.4810 4.4810 4.5571 4.5571 4.8222 4.8222 4.8567 4.8567 7.7827 7.7827 7.7984 7.7984 8.1596 8.1596 8.1932 8.1932 k = 0.5000 0.3539 0.1622 ( 12078 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8680 -5.8680 -5.8678 -5.8678 -4.1391 -4.1391 -4.1386 -4.1386 -0.4737 -0.4737 -0.4640 -0.4640 2.7099 2.7099 2.7715 2.7715 3.1589 3.1589 3.2357 3.2357 3.4914 3.4914 3.5584 3.5584 4.4741 4.4741 4.5459 4.5459 4.8226 4.8226 4.8543 4.8543 7.7271 7.7271 7.7420 7.7420 8.0776 8.0776 8.1092 8.1092 k = 0.5000 0.3539 0.1419 ( 12070 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8810 -5.8810 -5.8808 -5.8808 -4.1147 -4.1147 -4.1143 -4.1143 -0.5049 -0.5049 -0.4964 -0.4964 2.7741 2.7741 2.8382 2.8382 3.1662 3.1662 3.2426 3.2426 3.5112 3.5112 3.5733 3.5733 4.4698 4.4698 4.5361 4.5361 4.8250 4.8250 4.8537 4.8537 7.6785 7.6785 7.6927 7.6927 7.9997 7.9997 8.0294 8.0294 k = 0.5000 0.3539 0.1216 ( 12074 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.8923 -5.8923 -5.8921 -5.8921 -4.0929 -4.0929 -4.0925 -4.0925 -0.5334 -0.5334 -0.5261 -0.5261 2.8329 2.8329 2.8986 2.8986 3.1712 3.1712 3.2464 3.2464 3.5311 3.5311 3.5871 3.5871 4.4678 4.4678 4.5274 4.5274 4.8293 4.8293 4.8546 4.8546 7.6372 7.6372 7.6507 7.6507 7.9272 7.9272 7.9547 7.9547 k = 0.5000 0.3539 0.1013 ( 12084 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9019 -5.9019 -5.9017 -5.9017 -4.0738 -4.0738 -4.0734 -4.0734 -0.5585 -0.5585 -0.5524 -0.5524 2.8861 2.8861 2.9519 2.9519 3.1740 3.1740 3.2471 3.2471 3.5502 3.5502 3.5992 3.5992 4.4678 4.4678 4.5196 4.5196 4.8348 4.8348 4.8566 4.8566 7.6035 7.6035 7.6163 7.6163 7.8614 7.8614 7.8864 7.8864 k = 0.5000 0.3539 0.0811 ( 12092 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9098 -5.9098 -5.9097 -5.9097 -4.0577 -4.0577 -4.0574 -4.0574 -0.5796 -0.5796 -0.5747 -0.5747 2.9332 2.9332 2.9970 2.9970 3.1752 3.1752 3.2443 3.2443 3.5681 3.5681 3.6089 3.6089 4.4695 4.4695 4.5124 4.5124 4.8412 4.8412 4.8591 4.8591 7.5776 7.5776 7.5895 7.5895 7.8038 7.8038 7.8260 7.8260 k = 0.5000 0.3539 0.0608 ( 12104 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9159 -5.9159 -5.9159 -5.9159 -4.0450 -4.0450 -4.0448 -4.0448 -0.5964 -0.5964 -0.5928 -0.5928 2.9740 2.9740 3.0321 3.0321 3.1764 3.1764 3.2381 3.2381 3.5840 3.5840 3.6157 3.6157 4.4727 4.4727 4.5057 4.5057 4.8477 4.8477 4.8614 4.8614 7.5594 7.5594 7.5699 7.5699 7.7563 7.7563 7.7748 7.7748 k = 0.5000 0.3539 0.0405 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9204 -5.9204 -5.9203 -5.9203 -4.0357 -4.0357 -4.0355 -4.0355 -0.6085 -0.6085 -0.6061 -0.6061 3.0083 3.0083 3.0543 3.0543 3.1802 3.1802 3.2285 3.2285 3.5975 3.5975 3.6191 3.6191 4.4769 4.4769 4.4993 4.4993 4.8537 4.8537 4.8630 4.8630 7.5486 7.5486 7.5568 7.5568 7.7209 7.7209 7.7347 7.7347 k = 0.5000 0.3539 0.0203 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9230 -5.9230 -5.9230 -5.9230 -4.0301 -4.0301 -4.0300 -4.0300 -0.6156 -0.6156 -0.6144 -0.6144 3.0354 3.0354 3.0613 3.0613 3.1891 3.1891 3.2160 3.2160 3.6081 3.6081 3.6190 3.6190 4.4818 4.4818 4.4931 4.4931 4.8585 4.8585 4.8632 4.8632 7.5440 7.5440 7.5487 7.5487 7.7001 7.7001 7.7076 7.7076 k = 0.5000 0.3539-0.0000 ( 12136 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.9239 -5.9239 -5.9239 -5.9239 -4.0281 -4.0281 -4.0281 -4.0281 -0.6176 -0.6176 -0.6176 -0.6176 3.0539 3.0539 3.0539 3.0539 3.2021 3.2021 3.2021 3.2021 3.6153 3.6153 3.6153 3.6153 4.4873 4.4873 4.4873 4.4873 4.8618 4.8618 4.8618 4.8618 7.5445 7.5445 7.5445 7.5445 7.6955 7.6955 7.6955 7.6955 k = 0.0000 0.0000 0.8654 ( 12156 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3073 -5.3073 -5.3057 -5.3057 -4.6644 -4.6644 -4.6633 -4.6633 -0.9664 -0.9664 -0.9601 -0.9601 1.3545 1.3545 1.3871 1.3871 2.5984 2.5984 2.6546 2.6546 4.7785 4.7785 4.7973 4.7973 5.2955 5.2955 5.3148 5.3148 5.6194 5.6194 5.6446 5.6446 8.3367 8.3367 8.3740 8.3740 9.7644 9.7644 9.7731 9.7731 k = 0.0167 0.0118 0.8654 ( 12130 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3073 -5.3072 -5.3056 -5.3055 -4.6646 -4.6645 -4.6635 -4.6634 -0.9655 -0.9649 -0.9593 -0.9586 1.3468 1.3482 1.3794 1.3794 2.6090 2.6099 2.6641 2.6658 4.7748 4.7765 4.7929 4.7960 5.2953 5.2954 5.3145 5.3147 5.6103 5.6190 5.6397 5.6400 8.3397 8.3454 8.3781 8.3816 9.7648 9.7649 9.7732 9.7739 k = 0.0333 0.0236 0.8654 ( 12122 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3071 -5.3070 -5.3055 -5.3053 -4.6650 -4.6649 -4.6639 -4.6638 -0.9626 -0.9614 -0.9563 -0.9550 1.3259 1.3287 1.3571 1.3573 2.6409 2.6427 2.6935 2.6968 4.7650 4.7685 4.7825 4.7887 5.2946 5.2948 5.3138 5.3141 5.5923 5.6094 5.6259 5.6262 8.3541 8.3652 8.3935 8.4004 9.7661 9.7663 9.7741 9.7755 k = 0.0500 0.0354 0.8654 ( 12102 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3068 -5.3066 -5.3052 -5.3049 -4.6658 -4.6655 -4.6646 -4.6645 -0.9575 -0.9557 -0.9512 -0.9493 1.2940 1.2979 1.3229 1.3231 2.6915 2.6943 2.7410 2.7457 4.7488 4.7542 4.7660 4.7749 5.2936 5.2938 5.3127 5.3132 5.5665 5.5915 5.6042 5.6044 8.3791 8.3953 8.4194 8.4297 9.7682 9.7685 9.7758 9.7779 k = 0.0667 0.0472 0.8654 ( 12106 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3064 -5.3061 -5.3048 -5.3044 -4.6667 -4.6664 -4.6656 -4.6654 -0.9506 -0.9482 -0.9442 -0.9416 1.2538 1.2586 1.2799 1.2800 2.7579 2.7615 2.8037 2.8097 4.7254 4.7330 4.7425 4.7538 5.2923 5.2925 5.3112 5.3119 5.5351 5.5672 5.5761 5.5764 8.4133 8.4343 8.4546 8.4679 9.7709 9.7714 9.7782 9.7809 k = 0.0833 0.0590 0.8654 ( 12102 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3059 -5.3055 -5.3042 -5.3038 -4.6679 -4.6675 -4.6667 -4.6665 -0.9420 -0.9390 -0.9355 -0.9323 1.2082 1.2137 1.2313 1.2315 2.8368 2.8412 2.8790 2.8860 4.6941 4.7040 4.7114 4.7245 5.2907 5.2908 5.3093 5.3103 5.5004 5.5384 5.5436 5.5447 8.4552 8.4805 8.4972 8.5135 9.7742 9.7749 9.7811 9.7845 k = 0.1000 0.0708 0.8654 ( 12110 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3053 -5.3048 -5.3037 -5.3032 -4.6692 -4.6688 -4.6681 -4.6678 -0.9320 -0.9285 -0.9254 -0.9216 1.1599 1.1659 1.1800 1.1802 2.9255 2.9308 2.9642 2.9722 4.6539 4.6664 4.6717 4.6857 5.2889 5.2890 5.3071 5.3084 5.4649 5.5075 5.5090 5.5114 8.5027 8.5318 8.5454 8.5644 9.7777 9.7787 9.7843 9.7883 k = 0.1167 0.0826 0.8654 ( 12098 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3046 -5.3040 -5.3030 -5.3025 -4.6706 -4.6701 -4.6694 -4.6691 -0.9212 -0.9170 -0.9144 -0.9100 1.1112 1.1174 1.1285 1.1287 3.0218 3.0280 3.0572 3.0660 4.6042 4.6193 4.6228 4.6367 5.2869 5.2872 5.3045 5.3064 5.4311 5.4748 5.4766 5.4786 8.5538 8.5862 8.5971 8.6186 9.7813 9.7827 9.7876 9.7922 k = 0.1333 0.0944 0.8654 ( 12100 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3039 -5.3033 -5.3024 -5.3017 -4.6720 -4.6714 -4.6709 -4.6705 -0.9098 -0.9051 -0.9029 -0.8979 1.0639 1.0703 1.0786 1.0788 3.1240 3.1311 3.1563 3.1659 4.5445 4.5624 4.5643 4.5769 5.2847 5.2855 5.3016 5.3043 5.4010 5.4427 5.4477 5.4481 8.6062 8.6415 8.6500 8.6739 9.7847 9.7866 9.7908 9.7959 k = 0.1500 0.1062 0.8654 ( 12100 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3033 -5.3025 -5.3018 -5.3010 -4.6734 -4.6728 -4.6723 -4.6719 -0.8984 -0.8932 -0.8914 -0.8858 1.0198 1.0263 1.0320 1.0323 3.2304 3.2386 3.2598 3.2703 4.4751 4.4957 4.4964 4.5066 5.2826 5.2840 5.2984 5.3023 5.3757 5.4140 5.4210 5.4220 8.6578 8.6955 8.7021 8.7281 9.7876 9.7902 9.7937 9.7994 k = 0.1667 0.1180 0.8654 ( 12100 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3027 -5.3018 -5.3012 -5.3004 -4.6747 -4.6740 -4.6736 -4.6731 -0.8875 -0.8818 -0.8803 -0.8743 0.9801 0.9865 0.9901 0.9906 3.3401 3.3493 3.3664 3.3780 4.3964 4.4195 4.4196 4.4264 5.2806 5.2827 5.2948 5.3004 5.3559 5.3896 5.3979 5.4003 8.7063 8.7461 8.7510 8.7790 9.7901 9.7933 9.7961 9.8022 k = 0.1833 0.1298 0.8654 ( 12108 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3021 -5.3012 -5.3007 -5.2998 -4.6758 -4.6751 -4.6748 -4.6742 -0.8776 -0.8715 -0.8703 -0.8638 0.9462 0.9524 0.9540 0.9548 3.4518 3.4622 3.4749 3.4878 4.3094 4.3348 4.3350 4.3376 5.2790 5.2819 5.2909 5.2986 5.3418 5.3695 5.3792 5.3828 8.7496 8.7912 8.7947 8.8244 9.7918 9.7958 9.7980 9.8045 k = 0.2000 0.1416 0.8654 ( 12116 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3016 -5.3007 -5.3003 -5.2993 -4.6768 -4.6760 -4.6757 -4.6752 -0.8693 -0.8628 -0.8620 -0.8550 0.9189 0.9247 0.9247 0.9258 3.5647 3.5762 3.5839 3.5988 4.2152 4.2415 4.2429 4.2441 5.2777 5.2814 5.2868 5.2972 5.3327 5.3538 5.3647 5.3695 8.7858 8.8288 8.8312 8.8623 9.7930 9.7976 9.7992 9.8062 k = 0.2167 0.1534 0.8654 ( 12130 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3013 -5.3002 -5.3000 -5.2989 -4.6775 -4.6766 -4.6765 -4.6759 -0.8630 -0.8562 -0.8556 -0.8484 0.8991 0.9029 0.9044 0.9046 3.6779 3.6903 3.6913 3.7097 4.1151 4.1398 4.1452 4.1494 5.2770 5.2812 5.2831 5.2962 5.3279 5.3420 5.3544 5.3602 8.8131 8.8572 8.8586 8.8909 9.7937 9.7989 9.7999 9.8073 k = 0.2333 0.1652 0.8654 ( 12132 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3011 -5.3000 -5.2998 -5.2987 -4.6779 -4.6770 -4.6769 -4.6763 -0.8591 -0.8520 -0.8517 -0.8442 0.8873 0.8892 0.8916 0.8920 3.7903 3.7911 3.8026 3.8184 4.0103 4.0351 4.0439 4.0570 5.2771 5.2801 5.2811 5.2956 5.3267 5.3337 5.3483 5.3547 8.8300 8.8749 8.8756 8.9087 9.7940 9.7997 9.8002 9.8078 k = 0.2500 0.1770 0.8654 ( 12124 PWs) bands (ev): -93.0805 -93.0805 -93.0805 -93.0805 -5.3010 -5.2998 -5.2998 -5.2986 -4.6780 -4.6771 -4.6771 -4.6765 -0.8577 -0.8505 -0.8505 -0.8428 0.8840 0.8840 0.8872 0.8878 3.8482 3.8940 3.8940 3.8946 3.9086 3.9585 3.9585 4.0023 5.2781 5.2781 5.2812 5.2953 5.3287 5.3287 5.3462 5.3529 8.8358 8.8811 8.8811 8.9147 9.7940 9.8001 9.8001 9.8080 Writing output data file BeSiAs2.save init_run : 3.97s CPU 12.32s WALL ( 1 calls) electrons : 1294.14s CPU 1305.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.59s CPU 1.94s WALL ( 1 calls) Called by electrons: c_bands : 1294.11s CPU 1305.32s WALL ( 1 calls) v_of_rho : 0.20s CPU 1.10s WALL ( 1 calls) v_h : 0.02s CPU 0.07s WALL ( 1 calls) v_xc : 0.18s CPU 0.68s WALL ( 1 calls) newd : 0.97s CPU 1.15s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.33s WALL ( 292 calls) cegterg : 1180.52s CPU 1188.04s WALL ( 650 calls) Called by sum_band: Called by *egterg: h_psi : 896.68s CPU 907.57s WALL ( 11397 calls) s_psi : 41.66s CPU 41.87s WALL ( 11397 calls) g_psi : 1.77s CPU 1.82s WALL ( 10455 calls) cdiaghg : 154.24s CPU 152.51s WALL ( 10747 calls) cegterg:over : 73.16s CPU 69.94s WALL ( 10455 calls) cegterg:upda : 28.69s CPU 32.21s WALL ( 10455 calls) cegterg:last : 22.54s CPU 23.41s WALL ( 2074 calls) Called by h_psi: h_psi:vloc : 798.79s CPU 807.37s WALL ( 11397 calls) h_psi:vnl : 96.88s CPU 98.38s WALL ( 11397 calls) add_vuspsi : 32.71s CPU 37.12s WALL ( 11397 calls) General routines calbec : 64.12s CPU 61.18s WALL ( 11397 calls) fft : 0.57s CPU 1.69s WALL ( 19 calls) ffts : 0.01s CPU 0.11s WALL ( 4 calls) fftw : 595.32s CPU 596.97s WALL ( 1131148 calls) interpolate : 0.09s CPU 0.20s WALL ( 4 calls) davcio : 0.04s CPU 3.20s WALL ( 584 calls) Parallel routines fft_scatter : 315.86s CPU 311.91s WALL ( 1131171 calls) PWSCF : 23m 1.00s CPU 26m21.52s WALL This run was terminated on: 13:49:55 12Jun2016 =------------------------------------------------------------------------------= JOB DONE. 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