Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:45:48 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: ./CaxFePx2.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 39 11 1065 581 95 Max 59 40 12 1068 594 97 Sum 2123 1431 423 38409 21113 3463 bravais-lattice index = 14 lattice parameter (alat) = 10.7491 a.u. unit-cell volume = 500.6836 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.749131 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.770348 celldm(5)= -0.770348 celldm(6)= 0.540697 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.540697 0.841218 0.000000 ) a(3) = ( -0.770348 -0.420609 0.479220 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.642755 1.043362 ) b(2) = ( 0.000000 1.188753 1.043362 ) b(3) = ( 0.000000 0.000000 2.086725 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 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 Fe 8.00 55.84500 Fe( 1.00) Ca 10.00 40.07800 Ca( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 369 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0000000 0.0000000 0.0179890), wk = 0.0027100 k( 3) = ( 0.0000000 0.0000000 0.0359780), wk = 0.0027100 k( 4) = ( 0.0000000 0.0000000 0.0539670), wk = 0.0027100 k( 5) = ( 0.0000000 0.0000000 0.0719560), wk = 0.0027100 k( 6) = ( 0.0000000 0.0000000 0.0899450), wk = 0.0027100 k( 7) = ( 0.0000000 0.0000000 0.1079340), wk = 0.0027100 k( 8) = ( 0.0000000 0.0000000 0.1259230), wk = 0.0027100 k( 9) = ( 0.0000000 0.0000000 0.1439120), wk = 0.0027100 k( 10) = ( 0.0000000 0.0000000 0.1619011), wk = 0.0027100 k( 11) = ( 0.0000000 0.0000000 0.1798901), wk = 0.0027100 k( 12) = ( 0.0000000 0.0000000 0.1978791), wk = 0.0027100 k( 13) = ( 0.0000000 0.0000000 0.2158681), wk = 0.0027100 k( 14) = ( 0.0000000 0.0000000 0.2338571), wk = 0.0027100 k( 15) = ( 0.0000000 0.0000000 0.2518461), wk = 0.0027100 k( 16) = ( 0.0000000 0.0000000 0.2698351), wk = 0.0027100 k( 17) = ( 0.0000000 0.0000000 0.2878241), wk = 0.0027100 k( 18) = ( 0.0000000 0.0000000 0.3058131), wk = 0.0027100 k( 19) = ( 0.0000000 0.0000000 0.3238021), wk = 0.0027100 k( 20) = ( 0.0000000 0.0000000 0.3417911), wk = 0.0027100 k( 21) = ( 0.0000000 0.0000000 0.3597801), wk = 0.0027100 k( 22) = ( 0.0000000 0.0000000 0.3777691), wk = 0.0027100 k( 23) = ( 0.0000000 0.0000000 0.3957581), wk = 0.0027100 k( 24) = ( 0.0000000 0.0000000 0.4137471), wk = 0.0027100 k( 25) = ( 0.0000000 0.0000000 0.4317361), wk = 0.0027100 k( 26) = ( 0.0000000 0.0000000 0.4497251), wk = 0.0027100 k( 27) = ( 0.0000000 0.0000000 0.4677141), wk = 0.0027100 k( 28) = ( 0.0000000 0.0000000 0.4857031), wk = 0.0027100 k( 29) = ( 0.0000000 0.0000000 0.5036921), wk = 0.0027100 k( 30) = ( 0.0000000 0.0000000 0.5216811), wk = 0.0027100 k( 31) = ( 0.0000000 0.0000000 0.5396702), wk = 0.0027100 k( 32) = ( 0.0000000 0.0000000 0.5576592), wk = 0.0027100 k( 33) = ( 0.0000000 0.0000000 0.5756482), wk = 0.0027100 k( 34) = ( 0.0000000 0.0000000 0.5936372), wk = 0.0027100 k( 35) = ( 0.0000000 0.0000000 0.6116262), wk = 0.0027100 k( 36) = ( 0.0000000 0.0000000 0.6296152), wk = 0.0027100 k( 37) = ( 0.0000000 0.0000000 0.6476042), wk = 0.0027100 k( 38) = ( 0.0000000 0.0000000 0.6655932), wk = 0.0027100 k( 39) = ( 0.0000000 0.0000000 0.6835822), wk = 0.0027100 k( 40) = ( 0.0000000 0.0000000 0.7015712), wk = 0.0027100 k( 41) = ( 0.0000000 0.0000000 0.7195602), wk = 0.0027100 k( 42) = ( 0.0000000 0.0000000 0.7375492), wk = 0.0027100 k( 43) = ( 0.0000000 0.0000000 0.7555382), wk = 0.0027100 k( 44) = ( 0.0000000 0.0000000 0.7735272), wk = 0.0027100 k( 45) = ( 0.0000000 0.0000000 0.7915162), wk = 0.0027100 k( 46) = ( 0.0000000 0.0000000 0.8095052), wk = 0.0027100 k( 47) = ( 0.0000000 0.0000000 0.8274942), wk = 0.0027100 k( 48) = ( 0.0000000 0.0000000 0.8454832), wk = 0.0027100 k( 49) = ( 0.0000000 0.0000000 0.8634722), wk = 0.0027100 k( 50) = ( 0.0000000 0.0000000 0.8814612), wk = 0.0027100 k( 51) = ( 0.0000000 0.0000000 0.8994503), wk = 0.0027100 k( 52) = ( 0.0000000 0.0000000 0.9174393), wk = 0.0027100 k( 53) = ( 0.0000000 0.0000000 0.9354283), wk = 0.0027100 k( 54) = ( 0.0000000 0.0000000 0.9534173), wk = 0.0027100 k( 55) = ( 0.0000000 0.0000000 0.9714063), wk = 0.0027100 k( 56) = ( 0.0000000 0.0000000 0.9893953), wk = 0.0027100 k( 57) = ( 0.0000000 0.0000000 1.0073843), wk = 0.0027100 k( 58) = ( 0.0000000 0.0000000 1.0253733), wk = 0.0027100 k( 59) = ( 0.0000000 0.0000000 1.0433623), wk = 0.0027100 k( 60) = ( 0.0000000 0.0000000 1.0433623), wk = 0.0027100 k( 61) = ( -0.0082810 0.0151666 1.0433623), wk = 0.0027100 k( 62) = ( -0.0165619 0.0303332 1.0433623), wk = 0.0027100 k( 63) = ( -0.0248428 0.0454999 1.0433623), wk = 0.0027100 k( 64) = ( -0.0331238 0.0606665 1.0433623), wk = 0.0027100 k( 65) = ( -0.0414047 0.0758331 1.0433623), wk = 0.0027100 k( 66) = ( -0.0496857 0.0909997 1.0433623), wk = 0.0027100 k( 67) = ( -0.0579666 0.1061663 1.0433623), wk = 0.0027100 k( 68) = ( -0.0662476 0.1213330 1.0433623), wk = 0.0027100 k( 69) = ( -0.0745285 0.1364996 1.0433623), wk = 0.0027100 k( 70) = ( -0.0745285 0.1364996 1.0433623), wk = 0.0027100 k( 71) = ( -0.0806067 0.1476318 1.0306789), wk = 0.0027100 k( 72) = ( -0.0866849 0.1587640 1.0179954), wk = 0.0027100 k( 73) = ( -0.0927630 0.1698962 1.0053119), wk = 0.0027100 k( 74) = ( -0.0988412 0.1810284 0.9926285), wk = 0.0027100 k( 75) = ( -0.1049194 0.1921606 0.9799450), wk = 0.0027100 k( 76) = ( -0.1109975 0.2032928 0.9672616), wk = 0.0027100 k( 77) = ( -0.1170757 0.2144250 0.9545781), wk = 0.0027100 k( 78) = ( -0.1231538 0.2255572 0.9418947), wk = 0.0027100 k( 79) = ( -0.1292320 0.2366894 0.9292112), wk = 0.0027100 k( 80) = ( -0.1353102 0.2478216 0.9165278), wk = 0.0027100 k( 81) = ( -0.1413883 0.2589538 0.9038443), wk = 0.0027100 k( 82) = ( -0.1474665 0.2700860 0.8911609), wk = 0.0027100 k( 83) = ( -0.1535447 0.2812182 0.8784774), wk = 0.0027100 k( 84) = ( -0.1596228 0.2923504 0.8657939), wk = 0.0027100 k( 85) = ( -0.1657010 0.3034826 0.8531105), wk = 0.0027100 k( 86) = ( -0.1717792 0.3146148 0.8404270), wk = 0.0027100 k( 87) = ( -0.1778573 0.3257470 0.8277436), wk = 0.0027100 k( 88) = ( -0.1839355 0.3368792 0.8150601), wk = 0.0027100 k( 89) = ( -0.1900137 0.3480114 0.8023767), wk = 0.0027100 k( 90) = ( -0.1960918 0.3591436 0.7896932), wk = 0.0027100 k( 91) = ( -0.2021700 0.3702758 0.7770098), wk = 0.0027100 k( 92) = ( -0.2082481 0.3814080 0.7643263), wk = 0.0027100 k( 93) = ( -0.2143263 0.3925402 0.7516429), wk = 0.0027100 k( 94) = ( -0.2204045 0.4036724 0.7389594), wk = 0.0027100 k( 95) = ( -0.2264826 0.4148046 0.7262760), wk = 0.0027100 k( 96) = ( -0.2325608 0.4259368 0.7135925), wk = 0.0027100 k( 97) = ( -0.2386390 0.4370690 0.7009090), wk = 0.0027100 k( 98) = ( -0.2447171 0.4482012 0.6882256), wk = 0.0027100 k( 99) = ( -0.2507953 0.4593334 0.6755421), wk = 0.0027100 k( 100) = ( -0.2568735 0.4704656 0.6628587), wk = 0.0027100 k( 101) = ( -0.2629516 0.4815979 0.6501752), wk = 0.0027100 k( 102) = ( -0.2690298 0.4927300 0.6374918), wk = 0.0027100 k( 103) = ( -0.2751079 0.5038622 0.6248083), wk = 0.0027100 k( 104) = ( -0.2811861 0.5149945 0.6121249), wk = 0.0027100 k( 105) = ( -0.2872643 0.5261266 0.5994414), wk = 0.0027100 k( 106) = ( -0.2872643 0.5261266 0.5994414), wk = 0.0027100 k( 107) = ( -0.2811523 0.5149325 0.5866874), wk = 0.0027100 k( 108) = ( -0.2750403 0.5037383 0.5739333), wk = 0.0027100 k( 109) = ( -0.2689282 0.4925441 0.5611792), wk = 0.0027100 k( 110) = ( -0.2628162 0.4813499 0.5484251), wk = 0.0027100 k( 111) = ( -0.2567042 0.4701557 0.5356711), wk = 0.0027100 k( 112) = ( -0.2505922 0.4589616 0.5229170), wk = 0.0027100 k( 113) = ( -0.2444802 0.4477674 0.5101629), wk = 0.0027100 k( 114) = ( -0.2383682 0.4365732 0.4974088), wk = 0.0027100 k( 115) = ( -0.2322562 0.4253790 0.4846548), wk = 0.0027100 k( 116) = ( -0.2261442 0.4141848 0.4719007), wk = 0.0027100 k( 117) = ( -0.2200322 0.4029906 0.4591466), wk = 0.0027100 k( 118) = ( -0.2139202 0.3917964 0.4463925), wk = 0.0027100 k( 119) = ( -0.2078082 0.3806023 0.4336385), wk = 0.0027100 k( 120) = ( -0.2016962 0.3694081 0.4208844), wk = 0.0027100 k( 121) = ( -0.1955842 0.3582139 0.4081303), wk = 0.0027100 k( 122) = ( -0.1894722 0.3470197 0.3953763), wk = 0.0027100 k( 123) = ( -0.1833602 0.3358255 0.3826222), wk = 0.0027100 k( 124) = ( -0.1772482 0.3246313 0.3698681), wk = 0.0027100 k( 125) = ( -0.1711362 0.3134372 0.3571140), wk = 0.0027100 k( 126) = ( -0.1650242 0.3022430 0.3443600), wk = 0.0027100 k( 127) = ( -0.1589122 0.2910488 0.3316059), wk = 0.0027100 k( 128) = ( -0.1528001 0.2798546 0.3188518), wk = 0.0027100 k( 129) = ( -0.1466881 0.2686604 0.3060977), wk = 0.0027100 k( 130) = ( -0.1405761 0.2574662 0.2933437), wk = 0.0027100 k( 131) = ( -0.1344641 0.2462721 0.2805896), wk = 0.0027100 k( 132) = ( -0.1283521 0.2350779 0.2678355), wk = 0.0027100 k( 133) = ( -0.1222401 0.2238837 0.2550815), wk = 0.0027100 k( 134) = ( -0.1161281 0.2126895 0.2423274), wk = 0.0027100 k( 135) = ( -0.1100161 0.2014953 0.2295733), wk = 0.0027100 k( 136) = ( -0.1039041 0.1903011 0.2168192), wk = 0.0027100 k( 137) = ( -0.0977921 0.1791069 0.2040652), wk = 0.0027100 k( 138) = ( -0.0916801 0.1679128 0.1913111), wk = 0.0027100 k( 139) = ( -0.0855681 0.1567186 0.1785570), wk = 0.0027100 k( 140) = ( -0.0794561 0.1455244 0.1658030), wk = 0.0027100 k( 141) = ( -0.0733441 0.1343302 0.1530489), wk = 0.0027100 k( 142) = ( -0.0672321 0.1231360 0.1402948), wk = 0.0027100 k( 143) = ( -0.0611201 0.1119418 0.1275407), wk = 0.0027100 k( 144) = ( -0.0550081 0.1007477 0.1147867), wk = 0.0027100 k( 145) = ( -0.0488961 0.0895535 0.1020326), wk = 0.0027100 k( 146) = ( -0.0427840 0.0783593 0.0892785), wk = 0.0027100 k( 147) = ( -0.0366720 0.0671651 0.0765244), wk = 0.0027100 k( 148) = ( -0.0305600 0.0559709 0.0637704), wk = 0.0027100 k( 149) = ( -0.0244480 0.0447767 0.0510163), wk = 0.0027100 k( 150) = ( -0.0183360 0.0335826 0.0382622), wk = 0.0027100 k( 151) = ( -0.0122240 0.0223884 0.0255081), wk = 0.0027100 k( 152) = ( -0.0061120 0.0111942 0.0127541), wk = 0.0027100 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 155) = ( 0.0156250 0.0085312 -0.0000000), wk = 0.0027100 k( 156) = ( 0.0312500 0.0170624 -0.0000000), wk = 0.0027100 k( 157) = ( 0.0468750 0.0255937 -0.0000000), wk = 0.0027100 k( 158) = ( 0.0625000 0.0341249 -0.0000000), wk = 0.0027100 k( 159) = ( 0.0781250 0.0426561 -0.0000000), wk = 0.0027100 k( 160) = ( 0.0937500 0.0511873 -0.0000000), wk = 0.0027100 k( 161) = ( 0.1093750 0.0597186 -0.0000000), wk = 0.0027100 k( 162) = ( 0.1250000 0.0682498 -0.0000000), wk = 0.0027100 k( 163) = ( 0.1406250 0.0767810 -0.0000000), wk = 0.0027100 k( 164) = ( 0.1562500 0.0853122 -0.0000000), wk = 0.0027100 k( 165) = ( 0.1718750 0.0938435 -0.0000000), wk = 0.0027100 k( 166) = ( 0.1875000 0.1023747 -0.0000000), wk = 0.0027100 k( 167) = ( 0.2031250 0.1109059 -0.0000000), wk = 0.0027100 k( 168) = ( 0.2187500 0.1194371 -0.0000000), wk = 0.0027100 k( 169) = ( 0.2343750 0.1279684 -0.0000000), wk = 0.0027100 k( 170) = ( 0.2500000 0.1364996 -0.0000000), wk = 0.0027100 k( 171) = ( 0.2656250 0.1450308 -0.0000000), wk = 0.0027100 k( 172) = ( 0.2812500 0.1535620 -0.0000000), wk = 0.0027100 k( 173) = ( 0.2968750 0.1620933 -0.0000000), wk = 0.0027100 k( 174) = ( 0.3125000 0.1706245 -0.0000000), wk = 0.0027100 k( 175) = ( 0.3281250 0.1791557 -0.0000000), wk = 0.0027100 k( 176) = ( 0.3437500 0.1876869 -0.0000000), wk = 0.0027100 k( 177) = ( 0.3593750 0.1962181 -0.0000000), wk = 0.0027100 k( 178) = ( 0.3750000 0.2047494 -0.0000000), wk = 0.0027100 k( 179) = ( 0.3906250 0.2132806 -0.0000000), wk = 0.0027100 k( 180) = ( 0.4062500 0.2218118 -0.0000000), wk = 0.0027100 k( 181) = ( 0.4218750 0.2303430 -0.0000000), wk = 0.0027100 k( 182) = ( 0.4375000 0.2388743 -0.0000000), wk = 0.0027100 k( 183) = ( 0.4531250 0.2474055 -0.0000000), wk = 0.0027100 k( 184) = ( 0.4687500 0.2559367 -0.0000000), wk = 0.0027100 k( 185) = ( 0.4843750 0.2644679 -0.0000000), wk = 0.0027100 k( 186) = ( 0.5000000 0.2729992 -0.0000000), wk = 0.0027100 k( 187) = ( 0.5000000 0.2729992 -0.0000000), wk = 0.0027100 k( 188) = ( 0.4939218 0.2841314 0.0126834), wk = 0.0027100 k( 189) = ( 0.4878437 0.2952636 0.0253669), wk = 0.0027100 k( 190) = ( 0.4817655 0.3063958 0.0380504), wk = 0.0027100 k( 191) = ( 0.4756874 0.3175280 0.0507338), wk = 0.0027100 k( 192) = ( 0.4696092 0.3286602 0.0634173), wk = 0.0027100 k( 193) = ( 0.4635310 0.3397924 0.0761007), wk = 0.0027100 k( 194) = ( 0.4574529 0.3509246 0.0887842), wk = 0.0027100 k( 195) = ( 0.4513747 0.3620568 0.1014676), wk = 0.0027100 k( 196) = ( 0.4452965 0.3731890 0.1141511), wk = 0.0027100 k( 197) = ( 0.4392184 0.3843212 0.1268345), wk = 0.0027100 k( 198) = ( 0.4331402 0.3954534 0.1395180), wk = 0.0027100 k( 199) = ( 0.4270620 0.4065856 0.1522014), wk = 0.0027100 k( 200) = ( 0.4209839 0.4177178 0.1648849), wk = 0.0027100 k( 201) = ( 0.4149057 0.4288500 0.1775683), wk = 0.0027100 k( 202) = ( 0.4088275 0.4399822 0.1902518), wk = 0.0027100 k( 203) = ( 0.4027494 0.4511144 0.2029353), wk = 0.0027100 k( 204) = ( 0.3966712 0.4622466 0.2156187), wk = 0.0027100 k( 205) = ( 0.3905930 0.4733788 0.2283022), wk = 0.0027100 k( 206) = ( 0.3845149 0.4845110 0.2409856), wk = 0.0027100 k( 207) = ( 0.3784367 0.4956432 0.2536691), wk = 0.0027100 k( 208) = ( 0.3723586 0.5067754 0.2663525), wk = 0.0027100 k( 209) = ( 0.3662804 0.5179076 0.2790360), wk = 0.0027100 k( 210) = ( 0.3602022 0.5290398 0.2917194), wk = 0.0027100 k( 211) = ( 0.3541241 0.5401720 0.3044029), wk = 0.0027100 k( 212) = ( 0.3480459 0.5513042 0.3170863), wk = 0.0027100 k( 213) = ( 0.3419677 0.5624364 0.3297698), wk = 0.0027100 k( 214) = ( 0.3358896 0.5735686 0.3424532), wk = 0.0027100 k( 215) = ( 0.3298114 0.5847008 0.3551367), wk = 0.0027100 k( 216) = ( 0.3237332 0.5958330 0.3678202), wk = 0.0027100 k( 217) = ( 0.3176551 0.6069652 0.3805036), wk = 0.0027100 k( 218) = ( 0.3115769 0.6180974 0.3931871), wk = 0.0027100 k( 219) = ( 0.3054988 0.6292296 0.4058705), wk = 0.0027100 k( 220) = ( 0.2994206 0.6403618 0.4185540), wk = 0.0027100 k( 221) = ( 0.2933424 0.6514940 0.4312374), wk = 0.0027100 k( 222) = ( 0.2872643 0.6626262 0.4439209), wk = 0.0027100 k( 223) = ( 0.2872643 0.6626262 0.4439209), wk = 0.0027100 k( 224) = ( 0.2703664 0.6586115 0.4484950), wk = 0.0027100 k( 225) = ( 0.2534685 0.6545969 0.4530692), wk = 0.0027100 k( 226) = ( 0.2365706 0.6505822 0.4576433), wk = 0.0027100 k( 227) = ( 0.2196727 0.6465675 0.4622174), wk = 0.0027100 k( 228) = ( 0.2027748 0.6425528 0.4667915), wk = 0.0027100 k( 229) = ( 0.1858769 0.6385381 0.4713657), wk = 0.0027100 k( 230) = ( 0.1689790 0.6345234 0.4759398), wk = 0.0027100 k( 231) = ( 0.1520811 0.6305087 0.4805140), wk = 0.0027100 k( 232) = ( 0.1351832 0.6264940 0.4850881), wk = 0.0027100 k( 233) = ( 0.1182853 0.6224793 0.4896622), wk = 0.0027100 k( 234) = ( 0.1013874 0.6184646 0.4942363), wk = 0.0027100 k( 235) = ( 0.0844895 0.6144499 0.4988105), wk = 0.0027100 k( 236) = ( 0.0675916 0.6104352 0.5033846), wk = 0.0027100 k( 237) = ( 0.0506937 0.6064205 0.5079588), wk = 0.0027100 k( 238) = ( 0.0337958 0.6024058 0.5125329), wk = 0.0027100 k( 239) = ( 0.0168979 0.5983911 0.5171070), wk = 0.0027100 k( 240) = ( 0.0000000 0.5943764 0.5216811), wk = 0.0027100 k( 241) = ( 0.0000000 0.5943764 0.5216811), wk = 0.0027100 k( 242) = ( 0.0060976 0.5832087 0.5344051), wk = 0.0027100 k( 243) = ( 0.0121951 0.5720410 0.5471290), wk = 0.0027100 k( 244) = ( 0.0182927 0.5608733 0.5598529), wk = 0.0027100 k( 245) = ( 0.0243902 0.5497055 0.5725769), wk = 0.0027100 k( 246) = ( 0.0304878 0.5385378 0.5853008), wk = 0.0027100 k( 247) = ( 0.0365854 0.5273701 0.5980247), wk = 0.0027100 k( 248) = ( 0.0426829 0.5162023 0.6107487), wk = 0.0027100 k( 249) = ( 0.0487805 0.5050346 0.6234726), wk = 0.0027100 k( 250) = ( 0.0548780 0.4938669 0.6361965), wk = 0.0027100 k( 251) = ( 0.0609756 0.4826992 0.6489205), wk = 0.0027100 k( 252) = ( 0.0670732 0.4715314 0.6616444), wk = 0.0027100 k( 253) = ( 0.0731707 0.4603637 0.6743683), wk = 0.0027100 k( 254) = ( 0.0792683 0.4491960 0.6870922), wk = 0.0027100 k( 255) = ( 0.0853658 0.4380283 0.6998162), wk = 0.0027100 k( 256) = ( 0.0914634 0.4268605 0.7125401), wk = 0.0027100 k( 257) = ( 0.0975610 0.4156928 0.7252640), wk = 0.0027100 k( 258) = ( 0.1036585 0.4045251 0.7379880), wk = 0.0027100 k( 259) = ( 0.1097561 0.3933573 0.7507119), wk = 0.0027100 k( 260) = ( 0.1158537 0.3821896 0.7634358), wk = 0.0027100 k( 261) = ( 0.1219512 0.3710219 0.7761598), wk = 0.0027100 k( 262) = ( 0.1280488 0.3598541 0.7888837), wk = 0.0027100 k( 263) = ( 0.1341463 0.3486864 0.8016076), wk = 0.0027100 k( 264) = ( 0.1402439 0.3375187 0.8143315), wk = 0.0027100 k( 265) = ( 0.1463415 0.3263510 0.8270555), wk = 0.0027100 k( 266) = ( 0.1524390 0.3151832 0.8397794), wk = 0.0027100 k( 267) = ( 0.1585366 0.3040155 0.8525033), wk = 0.0027100 k( 268) = ( 0.1646342 0.2928478 0.8652273), wk = 0.0027100 k( 269) = ( 0.1707317 0.2816800 0.8779512), wk = 0.0027100 k( 270) = ( 0.1768293 0.2705123 0.8906751), wk = 0.0027100 k( 271) = ( 0.1829268 0.2593446 0.9033991), wk = 0.0027100 k( 272) = ( 0.1890244 0.2481769 0.9161230), wk = 0.0027100 k( 273) = ( 0.1951219 0.2370091 0.9288469), wk = 0.0027100 k( 274) = ( 0.2012195 0.2258414 0.9415708), wk = 0.0027100 k( 275) = ( 0.2073171 0.2146737 0.9542948), wk = 0.0027100 k( 276) = ( 0.2134146 0.2035060 0.9670187), wk = 0.0027100 k( 277) = ( 0.2195122 0.1923382 0.9797427), wk = 0.0027100 k( 278) = ( 0.2256098 0.1811705 0.9924666), wk = 0.0027100 k( 279) = ( 0.2317073 0.1700028 1.0051905), wk = 0.0027100 k( 280) = ( 0.2378049 0.1588350 1.0179144), wk = 0.0027100 k( 281) = ( 0.2439024 0.1476673 1.0306384), wk = 0.0027100 k( 282) = ( 0.2500000 0.1364996 1.0433623), wk = 0.0027100 k( 283) = ( 0.2500000 0.1364996 1.0433623), wk = 0.0027100 k( 284) = ( 0.2638889 0.1440829 1.0347223), wk = 0.0027100 k( 285) = ( 0.2777778 0.1516662 1.0260822), wk = 0.0027100 k( 286) = ( 0.2916667 0.1592495 1.0174422), wk = 0.0027100 k( 287) = ( 0.3055556 0.1668328 1.0088022), wk = 0.0027100 k( 288) = ( 0.3194444 0.1744161 1.0001621), wk = 0.0027100 k( 289) = ( 0.3333333 0.1819994 0.9915221), wk = 0.0027100 k( 290) = ( 0.3472222 0.1895828 0.9828821), wk = 0.0027100 k( 291) = ( 0.3611111 0.1971661 0.9742420), wk = 0.0027100 k( 292) = ( 0.3750000 0.2047494 0.9656020), wk = 0.0027100 k( 293) = ( 0.3888889 0.2123327 0.9569620), wk = 0.0027100 k( 294) = ( 0.4027778 0.2199160 0.9483220), wk = 0.0027100 k( 295) = ( 0.4166667 0.2274993 0.9396819), wk = 0.0027100 k( 296) = ( 0.4305556 0.2350826 0.9310419), wk = 0.0027100 k( 297) = ( 0.4444444 0.2426659 0.9224019), wk = 0.0027100 k( 298) = ( 0.4583333 0.2502492 0.9137618), wk = 0.0027100 k( 299) = ( 0.4722222 0.2578325 0.9051218), wk = 0.0027100 k( 300) = ( 0.4861111 0.2654159 0.8964818), wk = 0.0027100 k( 301) = ( 0.5000000 0.2729992 0.8878418), wk = 0.0027100 k( 302) = ( 0.5000000 0.2729992 0.8878418), wk = 0.0027100 k( 303) = ( 0.5000000 0.2729992 0.8700849), wk = 0.0027100 k( 304) = ( 0.5000000 0.2729992 0.8523281), wk = 0.0027100 k( 305) = ( 0.5000000 0.2729992 0.8345712), wk = 0.0027100 k( 306) = ( 0.5000000 0.2729992 0.8168144), wk = 0.0027100 k( 307) = ( 0.5000000 0.2729992 0.7990576), wk = 0.0027100 k( 308) = ( 0.5000000 0.2729992 0.7813007), wk = 0.0027100 k( 309) = ( 0.5000000 0.2729992 0.7635439), wk = 0.0027100 k( 310) = ( 0.5000000 0.2729992 0.7457871), wk = 0.0027100 k( 311) = ( 0.5000000 0.2729992 0.7280302), wk = 0.0027100 k( 312) = ( 0.5000000 0.2729992 0.7102734), wk = 0.0027100 k( 313) = ( 0.5000000 0.2729992 0.6925166), wk = 0.0027100 k( 314) = ( 0.5000000 0.2729992 0.6747597), wk = 0.0027100 k( 315) = ( 0.5000000 0.2729992 0.6570029), wk = 0.0027100 k( 316) = ( 0.5000000 0.2729992 0.6392461), wk = 0.0027100 k( 317) = ( 0.5000000 0.2729992 0.6214892), wk = 0.0027100 k( 318) = ( 0.5000000 0.2729992 0.6037324), wk = 0.0027100 k( 319) = ( 0.5000000 0.2729992 0.5859756), wk = 0.0027100 k( 320) = ( 0.5000000 0.2729992 0.5682187), wk = 0.0027100 k( 321) = ( 0.5000000 0.2729992 0.5504619), wk = 0.0027100 k( 322) = ( 0.5000000 0.2729992 0.5327050), wk = 0.0027100 k( 323) = ( 0.5000000 0.2729992 0.5149482), wk = 0.0027100 k( 324) = ( 0.5000000 0.2729992 0.4971914), wk = 0.0027100 k( 325) = ( 0.5000000 0.2729992 0.4794346), wk = 0.0027100 k( 326) = ( 0.5000000 0.2729992 0.4616777), wk = 0.0027100 k( 327) = ( 0.5000000 0.2729992 0.4439209), wk = 0.0027100 k( 328) = ( 0.5000000 0.2729992 0.4261640), wk = 0.0027100 k( 329) = ( 0.5000000 0.2729992 0.4084072), wk = 0.0027100 k( 330) = ( 0.5000000 0.2729992 0.3906504), wk = 0.0027100 k( 331) = ( 0.5000000 0.2729992 0.3728935), wk = 0.0027100 k( 332) = ( 0.5000000 0.2729992 0.3551367), wk = 0.0027100 k( 333) = ( 0.5000000 0.2729992 0.3373799), wk = 0.0027100 k( 334) = ( 0.5000000 0.2729992 0.3196230), wk = 0.0027100 k( 335) = ( 0.5000000 0.2729992 0.3018662), wk = 0.0027100 k( 336) = ( 0.5000000 0.2729992 0.2841094), wk = 0.0027100 k( 337) = ( 0.5000000 0.2729992 0.2663525), wk = 0.0027100 k( 338) = ( 0.5000000 0.2729992 0.2485957), wk = 0.0027100 k( 339) = ( 0.5000000 0.2729992 0.2308389), wk = 0.0027100 k( 340) = ( 0.5000000 0.2729992 0.2130820), wk = 0.0027100 k( 341) = ( 0.5000000 0.2729992 0.1953252), wk = 0.0027100 k( 342) = ( 0.5000000 0.2729992 0.1775683), wk = 0.0027100 k( 343) = ( 0.5000000 0.2729992 0.1598115), wk = 0.0027100 k( 344) = ( 0.5000000 0.2729992 0.1420547), wk = 0.0027100 k( 345) = ( 0.5000000 0.2729992 0.1242978), wk = 0.0027100 k( 346) = ( 0.5000000 0.2729992 0.1065410), wk = 0.0027100 k( 347) = ( 0.5000000 0.2729992 0.0887842), wk = 0.0027100 k( 348) = ( 0.5000000 0.2729992 0.0710273), wk = 0.0027100 k( 349) = ( 0.5000000 0.2729992 0.0532705), wk = 0.0027100 k( 350) = ( 0.5000000 0.2729992 0.0355137), wk = 0.0027100 k( 351) = ( 0.5000000 0.2729992 0.0177568), wk = 0.0027100 k( 352) = ( 0.5000000 0.2729992 -0.0000000), wk = 0.0027100 k( 353) = ( 0.0000000 0.0000000 1.0433623), wk = 0.0027100 k( 354) = ( 0.0156250 0.0085312 1.0433623), wk = 0.0027100 k( 355) = ( 0.0312500 0.0170624 1.0433623), wk = 0.0027100 k( 356) = ( 0.0468750 0.0255937 1.0433623), wk = 0.0027100 k( 357) = ( 0.0625000 0.0341249 1.0433623), wk = 0.0027100 k( 358) = ( 0.0781250 0.0426561 1.0433623), wk = 0.0027100 k( 359) = ( 0.0937500 0.0511873 1.0433623), wk = 0.0027100 k( 360) = ( 0.1093750 0.0597186 1.0433623), wk = 0.0027100 k( 361) = ( 0.1250000 0.0682498 1.0433623), wk = 0.0027100 k( 362) = ( 0.1406250 0.0767810 1.0433623), wk = 0.0027100 k( 363) = ( 0.1562500 0.0853122 1.0433623), wk = 0.0027100 k( 364) = ( 0.1718750 0.0938435 1.0433623), wk = 0.0027100 k( 365) = ( 0.1875000 0.1023747 1.0433623), wk = 0.0027100 k( 366) = ( 0.2031250 0.1109059 1.0433623), wk = 0.0027100 k( 367) = ( 0.2187500 0.1194371 1.0433623), wk = 0.0027100 k( 368) = ( 0.2343750 0.1279684 1.0433623), wk = 0.0027100 k( 369) = ( 0.2500000 0.1364996 1.0433623), wk = 0.0027100 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0000000 0.0000000 0.0086207), wk = 0.0027100 k( 3) = ( 0.0000000 0.0000000 0.0172414), wk = 0.0027100 k( 4) = ( 0.0000000 0.0000000 0.0258621), wk = 0.0027100 k( 5) = ( 0.0000000 0.0000000 0.0344828), wk = 0.0027100 k( 6) = ( 0.0000000 0.0000000 0.0431035), wk = 0.0027100 k( 7) = ( 0.0000000 0.0000000 0.0517241), wk = 0.0027100 k( 8) = ( 0.0000000 0.0000000 0.0603448), wk = 0.0027100 k( 9) = ( 0.0000000 0.0000000 0.0689655), wk = 0.0027100 k( 10) = ( 0.0000000 0.0000000 0.0775862), wk = 0.0027100 k( 11) = ( 0.0000000 0.0000000 0.0862069), wk = 0.0027100 k( 12) = ( 0.0000000 0.0000000 0.0948276), wk = 0.0027100 k( 13) = ( 0.0000000 0.0000000 0.1034483), wk = 0.0027100 k( 14) = ( 0.0000000 0.0000000 0.1120690), wk = 0.0027100 k( 15) = ( 0.0000000 0.0000000 0.1206897), wk = 0.0027100 k( 16) = ( 0.0000000 0.0000000 0.1293103), wk = 0.0027100 k( 17) = ( 0.0000000 0.0000000 0.1379310), wk = 0.0027100 k( 18) = ( 0.0000000 0.0000000 0.1465517), wk = 0.0027100 k( 19) = ( 0.0000000 0.0000000 0.1551724), wk = 0.0027100 k( 20) = ( 0.0000000 0.0000000 0.1637931), wk = 0.0027100 k( 21) = ( 0.0000000 0.0000000 0.1724138), wk = 0.0027100 k( 22) = ( 0.0000000 0.0000000 0.1810345), wk = 0.0027100 k( 23) = ( 0.0000000 0.0000000 0.1896552), wk = 0.0027100 k( 24) = ( 0.0000000 0.0000000 0.1982759), wk = 0.0027100 k( 25) = ( 0.0000000 0.0000000 0.2068966), wk = 0.0027100 k( 26) = ( 0.0000000 0.0000000 0.2155172), wk = 0.0027100 k( 27) = ( 0.0000000 0.0000000 0.2241379), wk = 0.0027100 k( 28) = ( 0.0000000 0.0000000 0.2327586), wk = 0.0027100 k( 29) = ( 0.0000000 0.0000000 0.2413793), wk = 0.0027100 k( 30) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027100 k( 31) = ( 0.0000000 0.0000000 0.2586207), wk = 0.0027100 k( 32) = ( 0.0000000 0.0000000 0.2672414), wk = 0.0027100 k( 33) = ( 0.0000000 0.0000000 0.2758621), wk = 0.0027100 k( 34) = ( 0.0000000 0.0000000 0.2844828), wk = 0.0027100 k( 35) = ( 0.0000000 0.0000000 0.2931035), wk = 0.0027100 k( 36) = ( 0.0000000 0.0000000 0.3017241), wk = 0.0027100 k( 37) = ( 0.0000000 0.0000000 0.3103448), wk = 0.0027100 k( 38) = ( 0.0000000 0.0000000 0.3189655), wk = 0.0027100 k( 39) = ( 0.0000000 0.0000000 0.3275862), wk = 0.0027100 k( 40) = ( 0.0000000 0.0000000 0.3362069), wk = 0.0027100 k( 41) = ( 0.0000000 0.0000000 0.3448276), wk = 0.0027100 k( 42) = ( 0.0000000 0.0000000 0.3534483), wk = 0.0027100 k( 43) = ( 0.0000000 0.0000000 0.3620690), wk = 0.0027100 k( 44) = ( 0.0000000 0.0000000 0.3706897), wk = 0.0027100 k( 45) = ( 0.0000000 0.0000000 0.3793103), wk = 0.0027100 k( 46) = ( 0.0000000 0.0000000 0.3879310), wk = 0.0027100 k( 47) = ( 0.0000000 0.0000000 0.3965517), wk = 0.0027100 k( 48) = ( 0.0000000 0.0000000 0.4051724), wk = 0.0027100 k( 49) = ( 0.0000000 0.0000000 0.4137931), wk = 0.0027100 k( 50) = ( 0.0000000 0.0000000 0.4224138), wk = 0.0027100 k( 51) = ( 0.0000000 0.0000000 0.4310345), wk = 0.0027100 k( 52) = ( 0.0000000 0.0000000 0.4396552), wk = 0.0027100 k( 53) = ( 0.0000000 0.0000000 0.4482759), wk = 0.0027100 k( 54) = ( 0.0000000 0.0000000 0.4568966), wk = 0.0027100 k( 55) = ( 0.0000000 0.0000000 0.4655172), wk = 0.0027100 k( 56) = ( 0.0000000 0.0000000 0.4741379), wk = 0.0027100 k( 57) = ( 0.0000000 0.0000000 0.4827586), wk = 0.0027100 k( 58) = ( 0.0000000 0.0000000 0.4913793), wk = 0.0027100 k( 59) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027100 k( 60) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027100 k( 61) = ( -0.0082810 0.0082810 0.5000000), wk = 0.0027100 k( 62) = ( -0.0165619 0.0165619 0.5000000), wk = 0.0027100 k( 63) = ( -0.0248428 0.0248429 0.5000000), wk = 0.0027100 k( 64) = ( -0.0331238 0.0331238 0.5000000), wk = 0.0027100 k( 65) = ( -0.0414047 0.0414047 0.5000000), wk = 0.0027100 k( 66) = ( -0.0496857 0.0496857 0.5000000), wk = 0.0027100 k( 67) = ( -0.0579666 0.0579666 0.5000000), wk = 0.0027100 k( 68) = ( -0.0662476 0.0662476 0.5000000), wk = 0.0027100 k( 69) = ( -0.0745285 0.0745285 0.5000000), wk = 0.0027100 k( 70) = ( -0.0745285 0.0745285 0.5000000), wk = 0.0027100 k( 71) = ( -0.0806067 0.0806067 0.4939218), wk = 0.0027100 k( 72) = ( -0.0866849 0.0866849 0.4878437), wk = 0.0027100 k( 73) = ( -0.0927630 0.0927630 0.4817655), wk = 0.0027100 k( 74) = ( -0.0988412 0.0988412 0.4756874), wk = 0.0027100 k( 75) = ( -0.1049194 0.1049194 0.4696092), wk = 0.0027100 k( 76) = ( -0.1109975 0.1109975 0.4635310), wk = 0.0027100 k( 77) = ( -0.1170757 0.1170757 0.4574529), wk = 0.0027100 k( 78) = ( -0.1231538 0.1231539 0.4513747), wk = 0.0027100 k( 79) = ( -0.1292320 0.1292320 0.4452965), wk = 0.0027100 k( 80) = ( -0.1353102 0.1353102 0.4392184), wk = 0.0027100 k( 81) = ( -0.1413883 0.1413883 0.4331402), wk = 0.0027100 k( 82) = ( -0.1474665 0.1474665 0.4270620), wk = 0.0027100 k( 83) = ( -0.1535447 0.1535447 0.4209839), wk = 0.0027100 k( 84) = ( -0.1596228 0.1596228 0.4149057), wk = 0.0027100 k( 85) = ( -0.1657010 0.1657010 0.4088275), wk = 0.0027100 k( 86) = ( -0.1717792 0.1717792 0.4027494), wk = 0.0027100 k( 87) = ( -0.1778573 0.1778573 0.3966712), wk = 0.0027100 k( 88) = ( -0.1839355 0.1839355 0.3905930), wk = 0.0027100 k( 89) = ( -0.1900137 0.1900137 0.3845149), wk = 0.0027100 k( 90) = ( -0.1960918 0.1960918 0.3784367), wk = 0.0027100 k( 91) = ( -0.2021700 0.2021700 0.3723586), wk = 0.0027100 k( 92) = ( -0.2082481 0.2082481 0.3662804), wk = 0.0027100 k( 93) = ( -0.2143263 0.2143263 0.3602022), wk = 0.0027100 k( 94) = ( -0.2204045 0.2204045 0.3541241), wk = 0.0027100 k( 95) = ( -0.2264826 0.2264826 0.3480459), wk = 0.0027100 k( 96) = ( -0.2325608 0.2325608 0.3419677), wk = 0.0027100 k( 97) = ( -0.2386390 0.2386390 0.3358896), wk = 0.0027100 k( 98) = ( -0.2447171 0.2447171 0.3298114), wk = 0.0027100 k( 99) = ( -0.2507953 0.2507953 0.3237333), wk = 0.0027100 k( 100) = ( -0.2568735 0.2568735 0.3176551), wk = 0.0027100 k( 101) = ( -0.2629516 0.2629516 0.3115769), wk = 0.0027100 k( 102) = ( -0.2690298 0.2690298 0.3054988), wk = 0.0027100 k( 103) = ( -0.2751079 0.2751079 0.2994206), wk = 0.0027100 k( 104) = ( -0.2811861 0.2811861 0.2933424), wk = 0.0027100 k( 105) = ( -0.2872643 0.2872643 0.2872643), wk = 0.0027100 k( 106) = ( -0.2872643 0.2872643 0.2872643), wk = 0.0027100 k( 107) = ( -0.2811523 0.2811523 0.2811523), wk = 0.0027100 k( 108) = ( -0.2750403 0.2750403 0.2750403), wk = 0.0027100 k( 109) = ( -0.2689282 0.2689283 0.2689282), wk = 0.0027100 k( 110) = ( -0.2628162 0.2628163 0.2628162), wk = 0.0027100 k( 111) = ( -0.2567042 0.2567042 0.2567042), wk = 0.0027100 k( 112) = ( -0.2505922 0.2505922 0.2505922), wk = 0.0027100 k( 113) = ( -0.2444802 0.2444802 0.2444802), wk = 0.0027100 k( 114) = ( -0.2383682 0.2383682 0.2383682), wk = 0.0027100 k( 115) = ( -0.2322562 0.2322562 0.2322562), wk = 0.0027100 k( 116) = ( -0.2261442 0.2261442 0.2261442), wk = 0.0027100 k( 117) = ( -0.2200322 0.2200322 0.2200322), wk = 0.0027100 k( 118) = ( -0.2139202 0.2139202 0.2139202), wk = 0.0027100 k( 119) = ( -0.2078082 0.2078082 0.2078082), wk = 0.0027100 k( 120) = ( -0.2016962 0.2016962 0.2016962), wk = 0.0027100 k( 121) = ( -0.1955842 0.1955842 0.1955842), wk = 0.0027100 k( 122) = ( -0.1894722 0.1894722 0.1894722), wk = 0.0027100 k( 123) = ( -0.1833602 0.1833602 0.1833602), wk = 0.0027100 k( 124) = ( -0.1772482 0.1772482 0.1772482), wk = 0.0027100 k( 125) = ( -0.1711362 0.1711362 0.1711362), wk = 0.0027100 k( 126) = ( -0.1650242 0.1650242 0.1650242), wk = 0.0027100 k( 127) = ( -0.1589122 0.1589122 0.1589122), wk = 0.0027100 k( 128) = ( -0.1528001 0.1528001 0.1528001), wk = 0.0027100 k( 129) = ( -0.1466881 0.1466881 0.1466881), wk = 0.0027100 k( 130) = ( -0.1405761 0.1405761 0.1405761), wk = 0.0027100 k( 131) = ( -0.1344641 0.1344641 0.1344641), wk = 0.0027100 k( 132) = ( -0.1283521 0.1283521 0.1283521), wk = 0.0027100 k( 133) = ( -0.1222401 0.1222401 0.1222401), wk = 0.0027100 k( 134) = ( -0.1161281 0.1161281 0.1161281), wk = 0.0027100 k( 135) = ( -0.1100161 0.1100161 0.1100161), wk = 0.0027100 k( 136) = ( -0.1039041 0.1039041 0.1039041), wk = 0.0027100 k( 137) = ( -0.0977921 0.0977921 0.0977921), wk = 0.0027100 k( 138) = ( -0.0916801 0.0916801 0.0916801), wk = 0.0027100 k( 139) = ( -0.0855681 0.0855681 0.0855681), wk = 0.0027100 k( 140) = ( -0.0794561 0.0794561 0.0794561), wk = 0.0027100 k( 141) = ( -0.0733441 0.0733441 0.0733441), wk = 0.0027100 k( 142) = ( -0.0672321 0.0672321 0.0672321), wk = 0.0027100 k( 143) = ( -0.0611201 0.0611201 0.0611201), wk = 0.0027100 k( 144) = ( -0.0550081 0.0550081 0.0550081), wk = 0.0027100 k( 145) = ( -0.0488961 0.0488961 0.0488961), wk = 0.0027100 k( 146) = ( -0.0427840 0.0427840 0.0427840), wk = 0.0027100 k( 147) = ( -0.0366720 0.0366720 0.0366720), wk = 0.0027100 k( 148) = ( -0.0305600 0.0305600 0.0305600), wk = 0.0027100 k( 149) = ( -0.0244480 0.0244480 0.0244480), wk = 0.0027100 k( 150) = ( -0.0183360 0.0183360 0.0183360), wk = 0.0027100 k( 151) = ( -0.0122240 0.0122240 0.0122240), wk = 0.0027100 k( 152) = ( -0.0061120 0.0061120 0.0061120), wk = 0.0027100 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 155) = ( 0.0156250 0.0156250 -0.0156250), wk = 0.0027100 k( 156) = ( 0.0312500 0.0312500 -0.0312500), wk = 0.0027100 k( 157) = ( 0.0468750 0.0468750 -0.0468750), wk = 0.0027100 k( 158) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0027100 k( 159) = ( 0.0781250 0.0781250 -0.0781250), wk = 0.0027100 k( 160) = ( 0.0937500 0.0937500 -0.0937500), wk = 0.0027100 k( 161) = ( 0.1093750 0.1093750 -0.1093750), wk = 0.0027100 k( 162) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0027100 k( 163) = ( 0.1406250 0.1406250 -0.1406250), wk = 0.0027100 k( 164) = ( 0.1562500 0.1562500 -0.1562500), wk = 0.0027100 k( 165) = ( 0.1718750 0.1718750 -0.1718750), wk = 0.0027100 k( 166) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0027100 k( 167) = ( 0.2031250 0.2031250 -0.2031250), wk = 0.0027100 k( 168) = ( 0.2187500 0.2187500 -0.2187500), wk = 0.0027100 k( 169) = ( 0.2343750 0.2343750 -0.2343750), wk = 0.0027100 k( 170) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0027100 k( 171) = ( 0.2656250 0.2656250 -0.2656250), wk = 0.0027100 k( 172) = ( 0.2812500 0.2812500 -0.2812500), wk = 0.0027100 k( 173) = ( 0.2968750 0.2968750 -0.2968750), wk = 0.0027100 k( 174) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0027100 k( 175) = ( 0.3281250 0.3281250 -0.3281250), wk = 0.0027100 k( 176) = ( 0.3437500 0.3437500 -0.3437500), wk = 0.0027100 k( 177) = ( 0.3593750 0.3593750 -0.3593750), wk = 0.0027100 k( 178) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0027100 k( 179) = ( 0.3906250 0.3906250 -0.3906250), wk = 0.0027100 k( 180) = ( 0.4062500 0.4062500 -0.4062500), wk = 0.0027100 k( 181) = ( 0.4218750 0.4218750 -0.4218750), wk = 0.0027100 k( 182) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0027100 k( 183) = ( 0.4531250 0.4531250 -0.4531250), wk = 0.0027100 k( 184) = ( 0.4687500 0.4687500 -0.4687500), wk = 0.0027100 k( 185) = ( 0.4843750 0.4843750 -0.4843750), wk = 0.0027100 k( 186) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0027100 k( 187) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0027100 k( 188) = ( 0.4939218 0.5060782 -0.4939218), wk = 0.0027100 k( 189) = ( 0.4878437 0.5121563 -0.4878437), wk = 0.0027100 k( 190) = ( 0.4817655 0.5182345 -0.4817655), wk = 0.0027100 k( 191) = ( 0.4756874 0.5243127 -0.4756874), wk = 0.0027100 k( 192) = ( 0.4696092 0.5303908 -0.4696092), wk = 0.0027100 k( 193) = ( 0.4635310 0.5364690 -0.4635310), wk = 0.0027100 k( 194) = ( 0.4574529 0.5425471 -0.4574529), wk = 0.0027100 k( 195) = ( 0.4513747 0.5486253 -0.4513747), wk = 0.0027100 k( 196) = ( 0.4452965 0.5547035 -0.4452965), wk = 0.0027100 k( 197) = ( 0.4392184 0.5607816 -0.4392184), wk = 0.0027100 k( 198) = ( 0.4331402 0.5668598 -0.4331402), wk = 0.0027100 k( 199) = ( 0.4270620 0.5729380 -0.4270620), wk = 0.0027100 k( 200) = ( 0.4209839 0.5790161 -0.4209839), wk = 0.0027100 k( 201) = ( 0.4149057 0.5850943 -0.4149057), wk = 0.0027100 k( 202) = ( 0.4088275 0.5911725 -0.4088275), wk = 0.0027100 k( 203) = ( 0.4027494 0.5972506 -0.4027494), wk = 0.0027100 k( 204) = ( 0.3966712 0.6033288 -0.3966712), wk = 0.0027100 k( 205) = ( 0.3905930 0.6094070 -0.3905930), wk = 0.0027100 k( 206) = ( 0.3845149 0.6154851 -0.3845149), wk = 0.0027100 k( 207) = ( 0.3784367 0.6215633 -0.3784367), wk = 0.0027100 k( 208) = ( 0.3723586 0.6276414 -0.3723586), wk = 0.0027100 k( 209) = ( 0.3662804 0.6337196 -0.3662804), wk = 0.0027100 k( 210) = ( 0.3602022 0.6397978 -0.3602022), wk = 0.0027100 k( 211) = ( 0.3541241 0.6458759 -0.3541241), wk = 0.0027100 k( 212) = ( 0.3480459 0.6519541 -0.3480459), wk = 0.0027100 k( 213) = ( 0.3419677 0.6580323 -0.3419677), wk = 0.0027100 k( 214) = ( 0.3358896 0.6641104 -0.3358896), wk = 0.0027100 k( 215) = ( 0.3298114 0.6701886 -0.3298114), wk = 0.0027100 k( 216) = ( 0.3237332 0.6762668 -0.3237332), wk = 0.0027100 k( 217) = ( 0.3176551 0.6823449 -0.3176551), wk = 0.0027100 k( 218) = ( 0.3115769 0.6884231 -0.3115769), wk = 0.0027100 k( 219) = ( 0.3054988 0.6945012 -0.3054988), wk = 0.0027100 k( 220) = ( 0.2994206 0.7005794 -0.2994206), wk = 0.0027100 k( 221) = ( 0.2933424 0.7066576 -0.2933424), wk = 0.0027100 k( 222) = ( 0.2872643 0.7127357 -0.2872643), wk = 0.0027100 k( 223) = ( 0.2872643 0.7127357 -0.2872643), wk = 0.0027100 k( 224) = ( 0.2703664 0.7002219 -0.2703664), wk = 0.0027100 k( 225) = ( 0.2534685 0.6877080 -0.2534685), wk = 0.0027100 k( 226) = ( 0.2365706 0.6751941 -0.2365706), wk = 0.0027100 k( 227) = ( 0.2196727 0.6626803 -0.2196727), wk = 0.0027100 k( 228) = ( 0.2027748 0.6501664 -0.2027748), wk = 0.0027100 k( 229) = ( 0.1858769 0.6376525 -0.1858769), wk = 0.0027100 k( 230) = ( 0.1689790 0.6251387 -0.1689790), wk = 0.0027100 k( 231) = ( 0.1520811 0.6126248 -0.1520811), wk = 0.0027100 k( 232) = ( 0.1351832 0.6001109 -0.1351832), wk = 0.0027100 k( 233) = ( 0.1182853 0.5875971 -0.1182853), wk = 0.0027100 k( 234) = ( 0.1013874 0.5750832 -0.1013874), wk = 0.0027100 k( 235) = ( 0.0844895 0.5625693 -0.0844895), wk = 0.0027100 k( 236) = ( 0.0675916 0.5500555 -0.0675916), wk = 0.0027100 k( 237) = ( 0.0506937 0.5375416 -0.0506937), wk = 0.0027100 k( 238) = ( 0.0337958 0.5250277 -0.0337958), wk = 0.0027100 k( 239) = ( 0.0168979 0.5125139 -0.0168979), wk = 0.0027100 k( 240) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 241) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 242) = ( 0.0060976 0.4939024 0.0060976), wk = 0.0027100 k( 243) = ( 0.0121951 0.4878049 0.0121951), wk = 0.0027100 k( 244) = ( 0.0182927 0.4817073 0.0182927), wk = 0.0027100 k( 245) = ( 0.0243902 0.4756098 0.0243902), wk = 0.0027100 k( 246) = ( 0.0304878 0.4695122 0.0304878), wk = 0.0027100 k( 247) = ( 0.0365854 0.4634146 0.0365854), wk = 0.0027100 k( 248) = ( 0.0426829 0.4573171 0.0426829), wk = 0.0027100 k( 249) = ( 0.0487805 0.4512195 0.0487805), wk = 0.0027100 k( 250) = ( 0.0548780 0.4451219 0.0548781), wk = 0.0027100 k( 251) = ( 0.0609756 0.4390244 0.0609756), wk = 0.0027100 k( 252) = ( 0.0670732 0.4329268 0.0670732), wk = 0.0027100 k( 253) = ( 0.0731707 0.4268293 0.0731707), wk = 0.0027100 k( 254) = ( 0.0792683 0.4207317 0.0792683), wk = 0.0027100 k( 255) = ( 0.0853658 0.4146341 0.0853659), wk = 0.0027100 k( 256) = ( 0.0914634 0.4085366 0.0914634), wk = 0.0027100 k( 257) = ( 0.0975610 0.4024390 0.0975610), wk = 0.0027100 k( 258) = ( 0.1036585 0.3963415 0.1036585), wk = 0.0027100 k( 259) = ( 0.1097561 0.3902439 0.1097561), wk = 0.0027100 k( 260) = ( 0.1158537 0.3841463 0.1158537), wk = 0.0027100 k( 261) = ( 0.1219512 0.3780488 0.1219512), wk = 0.0027100 k( 262) = ( 0.1280488 0.3719512 0.1280488), wk = 0.0027100 k( 263) = ( 0.1341463 0.3658537 0.1341463), wk = 0.0027100 k( 264) = ( 0.1402439 0.3597561 0.1402439), wk = 0.0027100 k( 265) = ( 0.1463415 0.3536585 0.1463415), wk = 0.0027100 k( 266) = ( 0.1524390 0.3475610 0.1524390), wk = 0.0027100 k( 267) = ( 0.1585366 0.3414634 0.1585366), wk = 0.0027100 k( 268) = ( 0.1646342 0.3353658 0.1646342), wk = 0.0027100 k( 269) = ( 0.1707317 0.3292683 0.1707317), wk = 0.0027100 k( 270) = ( 0.1768293 0.3231707 0.1768293), wk = 0.0027100 k( 271) = ( 0.1829268 0.3170732 0.1829268), wk = 0.0027100 k( 272) = ( 0.1890244 0.3109756 0.1890244), wk = 0.0027100 k( 273) = ( 0.1951219 0.3048781 0.1951220), wk = 0.0027100 k( 274) = ( 0.2012195 0.2987805 0.2012195), wk = 0.0027100 k( 275) = ( 0.2073171 0.2926829 0.2073171), wk = 0.0027100 k( 276) = ( 0.2134146 0.2865854 0.2134146), wk = 0.0027100 k( 277) = ( 0.2195122 0.2804878 0.2195122), wk = 0.0027100 k( 278) = ( 0.2256098 0.2743902 0.2256098), wk = 0.0027100 k( 279) = ( 0.2317073 0.2682927 0.2317073), wk = 0.0027100 k( 280) = ( 0.2378049 0.2621951 0.2378049), wk = 0.0027100 k( 281) = ( 0.2439024 0.2560976 0.2439024), wk = 0.0027100 k( 282) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027100 k( 283) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027100 k( 284) = ( 0.2638889 0.2638889 0.2319706), wk = 0.0027100 k( 285) = ( 0.2777778 0.2777778 0.2139413), wk = 0.0027100 k( 286) = ( 0.2916667 0.2916667 0.1959119), wk = 0.0027100 k( 287) = ( 0.3055556 0.3055556 0.1778826), wk = 0.0027100 k( 288) = ( 0.3194444 0.3194444 0.1598532), wk = 0.0027100 k( 289) = ( 0.3333333 0.3333333 0.1418238), wk = 0.0027100 k( 290) = ( 0.3472222 0.3472222 0.1237945), wk = 0.0027100 k( 291) = ( 0.3611111 0.3611111 0.1057651), wk = 0.0027100 k( 292) = ( 0.3750000 0.3750000 0.0877357), wk = 0.0027100 k( 293) = ( 0.3888889 0.3888889 0.0697064), wk = 0.0027100 k( 294) = ( 0.4027778 0.4027778 0.0516770), wk = 0.0027100 k( 295) = ( 0.4166667 0.4166667 0.0336476), wk = 0.0027100 k( 296) = ( 0.4305556 0.4305556 0.0156183), wk = 0.0027100 k( 297) = ( 0.4444444 0.4444444 -0.0024111), wk = 0.0027100 k( 298) = ( 0.4583333 0.4583333 -0.0204405), wk = 0.0027100 k( 299) = ( 0.4722222 0.4722222 -0.0384698), wk = 0.0027100 k( 300) = ( 0.4861111 0.4861111 -0.0564992), wk = 0.0027100 k( 301) = ( 0.5000000 0.5000000 -0.0745285), wk = 0.0027100 k( 302) = ( 0.5000000 0.5000000 -0.0745285), wk = 0.0027100 k( 303) = ( 0.5000000 0.5000000 -0.0830380), wk = 0.0027100 k( 304) = ( 0.5000000 0.5000000 -0.0915474), wk = 0.0027100 k( 305) = ( 0.5000000 0.5000000 -0.1000568), wk = 0.0027100 k( 306) = ( 0.5000000 0.5000000 -0.1085663), wk = 0.0027100 k( 307) = ( 0.5000000 0.5000000 -0.1170757), wk = 0.0027100 k( 308) = ( 0.5000000 0.5000000 -0.1255851), wk = 0.0027100 k( 309) = ( 0.5000000 0.5000000 -0.1340945), wk = 0.0027100 k( 310) = ( 0.5000000 0.5000000 -0.1426040), wk = 0.0027100 k( 311) = ( 0.5000000 0.5000000 -0.1511134), wk = 0.0027100 k( 312) = ( 0.5000000 0.5000000 -0.1596228), wk = 0.0027100 k( 313) = ( 0.5000000 0.5000000 -0.1681323), wk = 0.0027100 k( 314) = ( 0.5000000 0.5000000 -0.1766417), wk = 0.0027100 k( 315) = ( 0.5000000 0.5000000 -0.1851511), wk = 0.0027100 k( 316) = ( 0.5000000 0.5000000 -0.1936605), wk = 0.0027100 k( 317) = ( 0.5000000 0.5000000 -0.2021700), wk = 0.0027100 k( 318) = ( 0.5000000 0.5000000 -0.2106794), wk = 0.0027100 k( 319) = ( 0.5000000 0.5000000 -0.2191888), wk = 0.0027100 k( 320) = ( 0.5000000 0.5000000 -0.2276983), wk = 0.0027100 k( 321) = ( 0.5000000 0.5000000 -0.2362077), wk = 0.0027100 k( 322) = ( 0.5000000 0.5000000 -0.2447171), wk = 0.0027100 k( 323) = ( 0.5000000 0.5000000 -0.2532265), wk = 0.0027100 k( 324) = ( 0.5000000 0.5000000 -0.2617360), wk = 0.0027100 k( 325) = ( 0.5000000 0.5000000 -0.2702454), wk = 0.0027100 k( 326) = ( 0.5000000 0.5000000 -0.2787548), wk = 0.0027100 k( 327) = ( 0.5000000 0.5000000 -0.2872643), wk = 0.0027100 k( 328) = ( 0.5000000 0.5000000 -0.2957737), wk = 0.0027100 k( 329) = ( 0.5000000 0.5000000 -0.3042831), wk = 0.0027100 k( 330) = ( 0.5000000 0.5000000 -0.3127926), wk = 0.0027100 k( 331) = ( 0.5000000 0.5000000 -0.3213020), wk = 0.0027100 k( 332) = ( 0.5000000 0.5000000 -0.3298114), wk = 0.0027100 k( 333) = ( 0.5000000 0.5000000 -0.3383209), wk = 0.0027100 k( 334) = ( 0.5000000 0.5000000 -0.3468303), wk = 0.0027100 k( 335) = ( 0.5000000 0.5000000 -0.3553397), wk = 0.0027100 k( 336) = ( 0.5000000 0.5000000 -0.3638491), wk = 0.0027100 k( 337) = ( 0.5000000 0.5000000 -0.3723586), wk = 0.0027100 k( 338) = ( 0.5000000 0.5000000 -0.3808680), wk = 0.0027100 k( 339) = ( 0.5000000 0.5000000 -0.3893774), wk = 0.0027100 k( 340) = ( 0.5000000 0.5000000 -0.3978869), wk = 0.0027100 k( 341) = ( 0.5000000 0.5000000 -0.4063963), wk = 0.0027100 k( 342) = ( 0.5000000 0.5000000 -0.4149057), wk = 0.0027100 k( 343) = ( 0.5000000 0.5000000 -0.4234151), wk = 0.0027100 k( 344) = ( 0.5000000 0.5000000 -0.4319246), wk = 0.0027100 k( 345) = ( 0.5000000 0.5000000 -0.4404340), wk = 0.0027100 k( 346) = ( 0.5000000 0.5000000 -0.4489434), wk = 0.0027100 k( 347) = ( 0.5000000 0.5000000 -0.4574529), wk = 0.0027100 k( 348) = ( 0.5000000 0.5000000 -0.4659623), wk = 0.0027100 k( 349) = ( 0.5000000 0.5000000 -0.4744717), wk = 0.0027100 k( 350) = ( 0.5000000 0.5000000 -0.4829811), wk = 0.0027100 k( 351) = ( 0.5000000 0.5000000 -0.4914906), wk = 0.0027100 k( 352) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0027100 k( 353) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027100 k( 354) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0027100 k( 355) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0027100 k( 356) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0027100 k( 357) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0027100 k( 358) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0027100 k( 359) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0027100 k( 360) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0027100 k( 361) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0027100 k( 362) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0027100 k( 363) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0027100 k( 364) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0027100 k( 365) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0027100 k( 366) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0027100 k( 367) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0027100 k( 368) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0027100 k( 369) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027100 Dense grid: 38409 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21113 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 154, 44) NL pseudopotentials 0.20 Mb ( 77, 170) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1068) G-vector shells 0.00 Mb ( 514) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 154, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.23 Mb ( 170, 2, 44) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CaxFePx2.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 4.8 secs Computing kpt #: 2 total cpu time spent up to now is 5.3 secs Computing kpt #: 3 total cpu time spent up to now is 5.9 secs Computing kpt #: 4 total cpu time spent up to now is 6.4 secs Computing kpt #: 5 total cpu time spent up to now is 7.0 secs Computing kpt #: 6 total cpu time spent up to now is 7.6 secs Computing kpt #: 7 total cpu time spent up to now is 8.1 secs Computing kpt #: 8 total cpu time spent up to now is 8.7 secs Computing kpt #: 9 total cpu time spent up to now is 9.3 secs Computing kpt #: 10 total cpu time spent up to now is 9.8 secs Computing kpt #: 11 total cpu time spent up to now is 10.4 secs Computing kpt #: 12 total cpu time spent up to now is 10.9 secs Computing kpt #: 13 total cpu time spent up to now is 11.5 secs Computing kpt #: 14 total cpu time spent up to now is 12.1 secs Computing kpt #: 15 total cpu time spent up to now is 12.6 secs Computing kpt #: 16 total cpu time spent up to now is 13.1 secs Computing kpt #: 17 total cpu time spent up to now is 13.6 secs Computing kpt #: 18 total cpu time spent up to now is 14.1 secs Computing kpt #: 19 total cpu time spent up to now is 14.7 secs Computing kpt #: 20 total cpu time spent up to now is 15.3 secs Computing kpt #: 21 total cpu time spent up to now is 16.1 secs Computing kpt #: 22 total cpu time spent up to now is 16.8 secs Computing kpt #: 23 total cpu time spent up to now is 17.6 secs Computing kpt #: 24 total cpu time spent up to now is 18.7 secs Computing kpt #: 25 total cpu time spent up to now is 19.3 secs Computing kpt #: 26 total cpu time spent up to now is 19.8 secs Computing kpt #: 27 total cpu time spent up to now is 20.3 secs Computing kpt #: 28 total cpu time spent up to now is 20.8 secs Computing kpt #: 29 total cpu time spent up to now is 21.4 secs Computing kpt #: 30 total cpu time spent up to now is 21.9 secs Computing kpt #: 31 total cpu time spent up to now is 22.4 secs Computing kpt #: 32 total cpu time spent up to now is 22.9 secs Computing kpt #: 33 total cpu time spent up to now is 23.4 secs Computing kpt #: 34 total cpu time spent up to now is 23.9 secs Computing kpt #: 35 total cpu time spent up to now is 24.4 secs Computing kpt #: 36 total cpu time spent up to now is 24.9 secs Computing kpt #: 37 total cpu time spent up to now is 25.4 secs Computing kpt #: 38 total cpu time spent up to now is 25.9 secs Computing kpt #: 39 total cpu time spent up to now is 26.4 secs Computing kpt #: 40 total cpu time spent up to now is 26.9 secs Computing kpt #: 41 total cpu time spent up to now is 27.3 secs Computing kpt #: 42 total cpu time spent up to now is 27.8 secs Computing kpt #: 43 total cpu time spent up to now is 28.3 secs Computing kpt #: 44 total cpu time spent up to now is 28.8 secs Computing kpt #: 45 total cpu time spent up to now is 29.3 secs Computing kpt #: 46 total cpu time spent up to now is 29.8 secs Computing kpt #: 47 total cpu time spent up to now is 30.2 secs Computing kpt #: 48 total cpu time spent up to now is 30.7 secs Computing kpt #: 49 total cpu time spent up to now is 31.2 secs Computing kpt #: 50 total cpu time spent up to now is 31.7 secs Computing kpt #: 51 total cpu time spent up to now is 32.1 secs Computing kpt #: 52 total cpu time spent up to now is 32.6 secs Computing kpt #: 53 total cpu time spent up to now is 33.1 secs Computing kpt #: 54 total cpu time spent up to now is 33.5 secs Computing kpt #: 55 total cpu time spent up to now is 34.0 secs Computing kpt #: 56 total cpu time spent up to now is 34.4 secs Computing kpt #: 57 total cpu time spent up to now is 34.8 secs Computing kpt #: 58 total cpu time spent up to now is 35.3 secs Computing kpt #: 59 total cpu time spent up to now is 35.7 secs Computing kpt #: 60 total cpu time spent up to now is 36.1 secs Computing kpt #: 61 total cpu time spent up to now is 36.5 secs Computing kpt #: 62 total cpu time spent up to now is 36.9 secs Computing kpt #: 63 total cpu time spent up to now is 37.4 secs Computing kpt #: 64 total cpu time spent up to now is 37.8 secs Computing kpt #: 65 total cpu time spent up to now is 38.3 secs Computing kpt #: 66 total cpu time spent up to now is 38.7 secs Computing kpt #: 67 total cpu time spent up to now is 39.2 secs Computing kpt #: 68 total cpu time spent up to now is 39.6 secs Computing kpt #: 69 total cpu time spent up to now is 40.1 secs Computing kpt #: 70 total cpu time spent up to now is 40.6 secs Computing kpt #: 71 total cpu time spent up to now is 41.0 secs Computing kpt #: 72 total cpu time spent up to now is 41.5 secs Computing kpt #: 73 total cpu time spent up to now is 42.0 secs Computing kpt #: 74 total cpu time spent up to now is 42.5 secs Computing kpt #: 75 total cpu time spent up to now is 42.9 secs Computing kpt #: 76 total cpu time spent up to now is 43.4 secs Computing kpt #: 77 total cpu time spent up to now is 43.9 secs Computing kpt #: 78 total cpu time spent up to now is 44.4 secs Computing kpt #: 79 total cpu time spent up to now is 44.9 secs Computing kpt #: 80 total cpu time spent up to now is 45.4 secs Computing kpt #: 81 total cpu time spent up to now is 45.9 secs Computing kpt #: 82 total cpu time spent up to now is 46.3 secs Computing kpt #: 83 total cpu time spent up to now is 46.8 secs Computing kpt #: 84 total cpu time spent up to now is 47.3 secs Computing kpt #: 85 total cpu time spent up to now is 47.8 secs Computing kpt #: 86 total cpu time spent up to now is 48.3 secs Computing kpt #: 87 total cpu time spent up to now is 48.8 secs Computing kpt #: 88 total cpu time spent up to now is 49.3 secs Computing kpt #: 89 total cpu time spent up to now is 49.8 secs Computing kpt #: 90 total cpu time spent up to now is 50.3 secs Computing kpt #: 91 total cpu time spent up to now is 50.8 secs Computing kpt #: 92 total cpu time spent up to now is 51.3 secs Computing kpt #: 93 total cpu time spent up to now is 51.8 secs Computing kpt #: 94 total cpu time spent up to now is 52.3 secs Computing kpt #: 95 total cpu time spent up to now is 52.8 secs Computing kpt #: 96 total cpu time spent up to now is 53.3 secs Computing kpt #: 97 total cpu time spent up to now is 54.0 secs Computing kpt #: 98 total cpu time spent up to now is 54.6 secs Computing kpt #: 99 total cpu time spent up to now is 55.2 secs Computing kpt #: 100 total cpu time spent up to now is 55.9 secs Computing kpt #: 101 total cpu time spent up to now is 56.6 secs Computing kpt #: 102 total cpu time spent up to now is 57.3 secs Computing kpt #: 103 total cpu time spent up to now is 58.0 secs Computing kpt #: 104 total cpu time spent up to now is 58.8 secs Computing kpt #: 105 total cpu time spent up to now is 59.5 secs Computing kpt #: 106 total cpu time spent up to now is 60.3 secs Computing kpt #: 107 total cpu time spent up to now is 61.0 secs Computing kpt #: 108 total cpu time spent up to now is 61.7 secs Computing kpt #: 109 total cpu time spent up to now is 62.4 secs Computing kpt #: 110 total cpu time spent up to now is 63.0 secs Computing kpt #: 111 total cpu time spent up to now is 63.6 secs Computing kpt #: 112 total cpu time spent up to now is 64.2 secs Computing kpt #: 113 total cpu time spent up to now is 64.7 secs Computing kpt #: 114 total cpu time spent up to now is 65.2 secs Computing kpt #: 115 total cpu time spent up to now is 65.7 secs Computing kpt #: 116 total cpu time spent up to now is 66.2 secs Computing kpt #: 117 total cpu time spent up to now is 66.8 secs Computing kpt #: 118 total cpu time spent up to now is 67.3 secs Computing kpt #: 119 total cpu time spent up to now is 67.8 secs Computing kpt #: 120 total cpu time spent up to now is 68.3 secs Computing kpt #: 121 total cpu time spent up to now is 68.9 secs Computing kpt #: 122 total cpu time spent up to now is 69.5 secs Computing kpt #: 123 total cpu time spent up to now is 70.2 secs Computing kpt #: 124 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 71.6 secs Computing kpt #: 125 total cpu time spent up to now is 72.2 secs Computing kpt #: 126 total cpu time spent up to now is 72.8 secs Computing kpt #: 127 total cpu time spent up to now is 73.4 secs Computing kpt #: 128 total cpu time spent up to now is 74.2 secs Computing kpt #: 129 total cpu time spent up to now is 74.9 secs Computing kpt #: 130 total cpu time spent up to now is 75.5 secs Computing kpt #: 131 total cpu time spent up to now is 76.3 secs Computing kpt #: 132 total cpu time spent up to now is 77.0 secs Computing kpt #: 133 total cpu time spent up to now is 77.7 secs Computing kpt #: 134 total cpu time spent up to now is 78.3 secs Computing kpt #: 135 total cpu time spent up to now is 78.9 secs Computing kpt #: 136 total cpu time spent up to now is 79.4 secs Computing kpt #: 137 total cpu time spent up to now is 79.9 secs Computing kpt #: 138 total cpu time spent up to now is 80.5 secs Computing kpt #: 139 total cpu time spent up to now is 81.0 secs Computing kpt #: 140 total cpu time spent up to now is 81.6 secs Computing kpt #: 141 total cpu time spent up to now is 82.1 secs Computing kpt #: 142 total cpu time spent up to now is 82.7 secs Computing kpt #: 143 total cpu time spent up to now is 83.2 secs Computing kpt #: 144 total cpu time spent up to now is 83.9 secs Computing kpt #: 145 total cpu time spent up to now is 84.4 secs Computing kpt #: 146 total cpu time spent up to now is 85.1 secs Computing kpt #: 147 total cpu time spent up to now is 85.6 secs Computing kpt #: 148 total cpu time spent up to now is 86.2 secs Computing kpt #: 149 total cpu time spent up to now is 86.8 secs Computing kpt #: 150 total cpu time spent up to now is 87.3 secs Computing kpt #: 151 total cpu time spent up to now is 87.8 secs Computing kpt #: 152 total cpu time spent up to now is 88.3 secs Computing kpt #: 153 total cpu time spent up to now is 88.8 secs Computing kpt #: 154 total cpu time spent up to now is 89.3 secs Computing kpt #: 155 total cpu time spent up to now is 89.8 secs Computing kpt #: 156 total cpu time spent up to now is 90.3 secs Computing kpt #: 157 total cpu time spent up to now is 90.8 secs Computing kpt #: 158 total cpu time spent up to now is 91.3 secs Computing kpt #: 159 total cpu time spent up to now is 91.8 secs Computing kpt #: 160 total cpu time spent up to now is 92.3 secs Computing kpt #: 161 total cpu time spent up to now is 92.8 secs Computing kpt #: 162 total cpu time spent up to now is 93.3 secs Computing kpt #: 163 total cpu time spent up to now is 93.8 secs Computing kpt #: 164 total cpu time spent up to now is 94.3 secs Computing kpt #: 165 total cpu time spent up to now is 94.8 secs Computing kpt #: 166 total cpu time spent up to now is 95.3 secs Computing kpt #: 167 total cpu time spent up to now is 95.8 secs Computing kpt #: 168 total cpu time spent up to now is 96.3 secs Computing kpt #: 169 total cpu time spent up to now is 96.8 secs Computing kpt #: 170 total cpu time spent up to now is 97.3 secs Computing kpt #: 171 total cpu time spent up to now is 97.8 secs Computing kpt #: 172 total cpu time spent up to now is 98.3 secs Computing kpt #: 173 total cpu time spent up to now is 98.8 secs Computing kpt #: 174 total cpu time spent up to now is 99.3 secs Computing kpt #: 175 total cpu time spent up to now is 100.0 secs Computing kpt #: 176 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 101.3 secs Computing kpt #: 177 total cpu time spent up to now is 102.3 secs Computing kpt #: 178 total cpu time spent up to now is 102.9 secs Computing kpt #: 179 total cpu time spent up to now is 103.6 secs Computing kpt #: 180 total cpu time spent up to now is 104.2 secs Computing kpt #: 181 total cpu time spent up to now is 104.9 secs Computing kpt #: 182 total cpu time spent up to now is 105.5 secs Computing kpt #: 183 total cpu time spent up to now is 106.1 secs Computing kpt #: 184 total cpu time spent up to now is 106.9 secs Computing kpt #: 185 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 108.2 secs Computing kpt #: 186 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 109.6 secs Computing kpt #: 187 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 111.0 secs Computing kpt #: 188 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 112.4 secs Computing kpt #: 189 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 113.7 secs Computing kpt #: 190 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 115.1 secs Computing kpt #: 191 total cpu time spent up to now is 115.6 secs Computing kpt #: 192 total cpu time spent up to now is 116.2 secs Computing kpt #: 193 total cpu time spent up to now is 116.7 secs Computing kpt #: 194 total cpu time spent up to now is 117.3 secs Computing kpt #: 195 total cpu time spent up to now is 117.9 secs Computing kpt #: 196 total cpu time spent up to now is 118.4 secs Computing kpt #: 197 total cpu time spent up to now is 118.9 secs Computing kpt #: 198 total cpu time spent up to now is 119.4 secs Computing kpt #: 199 total cpu time spent up to now is 120.0 secs Computing kpt #: 200 total cpu time spent up to now is 120.6 secs Computing kpt #: 201 total cpu time spent up to now is 121.1 secs Computing kpt #: 202 total cpu time spent up to now is 121.7 secs Computing kpt #: 203 total cpu time spent up to now is 122.2 secs Computing kpt #: 204 total cpu time spent up to now is 122.8 secs Computing kpt #: 205 total cpu time spent up to now is 123.3 secs Computing kpt #: 206 total cpu time spent up to now is 124.0 secs Computing kpt #: 207 total cpu time spent up to now is 124.6 secs Computing kpt #: 208 total cpu time spent up to now is 125.3 secs Computing kpt #: 209 total cpu time spent up to now is 125.9 secs Computing kpt #: 210 total cpu time spent up to now is 126.6 secs Computing kpt #: 211 total cpu time spent up to now is 127.3 secs Computing kpt #: 212 total cpu time spent up to now is 128.1 secs Computing kpt #: 213 total cpu time spent up to now is 128.8 secs Computing kpt #: 214 total cpu time spent up to now is 129.6 secs Computing kpt #: 215 total cpu time spent up to now is 130.4 secs Computing kpt #: 216 total cpu time spent up to now is 131.2 secs Computing kpt #: 217 total cpu time spent up to now is 132.0 secs Computing kpt #: 218 total cpu time spent up to now is 132.9 secs Computing kpt #: 219 total cpu time spent up to now is 133.8 secs Computing kpt #: 220 total cpu time spent up to now is 134.6 secs Computing kpt #: 221 total cpu time spent up to now is 135.4 secs Computing kpt #: 222 total cpu time spent up to now is 136.2 secs Computing kpt #: 223 total cpu time spent up to now is 136.9 secs Computing kpt #: 224 total cpu time spent up to now is 137.7 secs Computing kpt #: 225 total cpu time spent up to now is 138.5 secs Computing kpt #: 226 total cpu time spent up to now is 139.2 secs Computing kpt #: 227 total cpu time spent up to now is 139.8 secs Computing kpt #: 228 total cpu time spent up to now is 140.5 secs Computing kpt #: 229 total cpu time spent up to now is 141.1 secs Computing kpt #: 230 total cpu time spent up to now is 141.7 secs Computing kpt #: 231 total cpu time spent up to now is 142.3 secs Computing kpt #: 232 total cpu time spent up to now is 142.9 secs Computing kpt #: 233 total cpu time spent up to now is 143.5 secs Computing kpt #: 234 total cpu time spent up to now is 144.0 secs Computing kpt #: 235 total cpu time spent up to now is 144.6 secs Computing kpt #: 236 total cpu time spent up to now is 145.1 secs Computing kpt #: 237 total cpu time spent up to now is 145.6 secs Computing kpt #: 238 total cpu time spent up to now is 146.1 secs Computing kpt #: 239 total cpu time spent up to now is 146.6 secs Computing kpt #: 240 total cpu time spent up to now is 147.1 secs Computing kpt #: 241 total cpu time spent up to now is 147.6 secs Computing kpt #: 242 total cpu time spent up to now is 148.1 secs Computing kpt #: 243 total cpu time spent up to now is 148.6 secs Computing kpt #: 244 total cpu time spent up to now is 149.1 secs Computing kpt #: 245 total cpu time spent up to now is 149.5 secs Computing kpt #: 246 total cpu time spent up to now is 150.0 secs Computing kpt #: 247 total cpu time spent up to now is 150.5 secs Computing kpt #: 248 total cpu time spent up to now is 151.0 secs Computing kpt #: 249 total cpu time spent up to now is 151.5 secs Computing kpt #: 250 total cpu time spent up to now is 152.0 secs Computing kpt #: 251 total cpu time spent up to now is 152.5 secs Computing kpt #: 252 total cpu time spent up to now is 153.0 secs Computing kpt #: 253 total cpu time spent up to now is 153.5 secs Computing kpt #: 254 total cpu time spent up to now is 154.0 secs Computing kpt #: 255 total cpu time spent up to now is 154.5 secs Computing kpt #: 256 total cpu time spent up to now is 155.0 secs Computing kpt #: 257 total cpu time spent up to now is 155.5 secs Computing kpt #: 258 total cpu time spent up to now is 156.0 secs Computing kpt #: 259 total cpu time spent up to now is 156.5 secs Computing kpt #: 260 total cpu time spent up to now is 157.0 secs Computing kpt #: 261 total cpu time spent up to now is 157.5 secs Computing kpt #: 262 total cpu time spent up to now is 158.0 secs Computing kpt #: 263 total cpu time spent up to now is 158.5 secs Computing kpt #: 264 total cpu time spent up to now is 159.0 secs Computing kpt #: 265 total cpu time spent up to now is 159.5 secs Computing kpt #: 266 total cpu time spent up to now is 160.0 secs Computing kpt #: 267 total cpu time spent up to now is 160.4 secs Computing kpt #: 268 total cpu time spent up to now is 160.9 secs Computing kpt #: 269 total cpu time spent up to now is 161.4 secs Computing kpt #: 270 total cpu time spent up to now is 161.9 secs Computing kpt #: 271 total cpu time spent up to now is 162.4 secs Computing kpt #: 272 total cpu time spent up to now is 162.8 secs Computing kpt #: 273 total cpu time spent up to now is 163.3 secs Computing kpt #: 274 total cpu time spent up to now is 163.8 secs Computing kpt #: 275 total cpu time spent up to now is 164.2 secs Computing kpt #: 276 total cpu time spent up to now is 164.7 secs Computing kpt #: 277 total cpu time spent up to now is 165.1 secs Computing kpt #: 278 total cpu time spent up to now is 165.6 secs Computing kpt #: 279 total cpu time spent up to now is 166.0 secs Computing kpt #: 280 total cpu time spent up to now is 166.5 secs Computing kpt #: 281 total cpu time spent up to now is 167.0 secs Computing kpt #: 282 total cpu time spent up to now is 167.4 secs Computing kpt #: 283 total cpu time spent up to now is 167.8 secs Computing kpt #: 284 total cpu time spent up to now is 168.3 secs Computing kpt #: 285 total cpu time spent up to now is 168.7 secs Computing kpt #: 286 total cpu time spent up to now is 169.2 secs Computing kpt #: 287 total cpu time spent up to now is 169.6 secs Computing kpt #: 288 total cpu time spent up to now is 170.1 secs Computing kpt #: 289 total cpu time spent up to now is 170.5 secs Computing kpt #: 290 total cpu time spent up to now is 170.9 secs Computing kpt #: 291 total cpu time spent up to now is 171.4 secs Computing kpt #: 292 total cpu time spent up to now is 171.8 secs Computing kpt #: 293 total cpu time spent up to now is 172.3 secs Computing kpt #: 294 total cpu time spent up to now is 172.7 secs Computing kpt #: 295 total cpu time spent up to now is 173.2 secs Computing kpt #: 296 total cpu time spent up to now is 173.6 secs Computing kpt #: 297 total cpu time spent up to now is 174.1 secs Computing kpt #: 298 total cpu time spent up to now is 174.6 secs Computing kpt #: 299 total cpu time spent up to now is 175.0 secs Computing kpt #: 300 total cpu time spent up to now is 175.5 secs Computing kpt #: 301 total cpu time spent up to now is 175.9 secs Computing kpt #: 302 total cpu time spent up to now is 176.4 secs Computing kpt #: 303 total cpu time spent up to now is 176.9 secs Computing kpt #: 304 total cpu time spent up to now is 177.3 secs Computing kpt #: 305 total cpu time spent up to now is 177.8 secs Computing kpt #: 306 total cpu time spent up to now is 178.3 secs Computing kpt #: 307 total cpu time spent up to now is 178.8 secs Computing kpt #: 308 total cpu time spent up to now is 179.2 secs Computing kpt #: 309 total cpu time spent up to now is 179.7 secs Computing kpt #: 310 total cpu time spent up to now is 180.2 secs Computing kpt #: 311 total cpu time spent up to now is 180.7 secs Computing kpt #: 312 total cpu time spent up to now is 181.1 secs Computing kpt #: 313 total cpu time spent up to now is 181.6 secs Computing kpt #: 314 total cpu time spent up to now is 182.5 secs Computing kpt #: 315 total cpu time spent up to now is 182.9 secs Computing kpt #: 316 total cpu time spent up to now is 183.4 secs Computing kpt #: 317 total cpu time spent up to now is 183.9 secs Computing kpt #: 318 total cpu time spent up to now is 184.4 secs Computing kpt #: 319 total cpu time spent up to now is 184.9 secs Computing kpt #: 320 total cpu time spent up to now is 185.4 secs Computing kpt #: 321 total cpu time spent up to now is 185.9 secs Computing kpt #: 322 total cpu time spent up to now is 186.4 secs Computing kpt #: 323 total cpu time spent up to now is 186.9 secs Computing kpt #: 324 total cpu time spent up to now is 187.4 secs Computing kpt #: 325 total cpu time spent up to now is 187.9 secs Computing kpt #: 326 total cpu time spent up to now is 188.4 secs Computing kpt #: 327 total cpu time spent up to now is 189.0 secs Computing kpt #: 328 total cpu time spent up to now is 189.5 secs Computing kpt #: 329 total cpu time spent up to now is 190.1 secs Computing kpt #: 330 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 191.5 secs Computing kpt #: 331 total cpu time spent up to now is 192.3 secs Computing kpt #: 332 total cpu time spent up to now is 193.3 secs Computing kpt #: 333 total cpu time spent up to now is 194.3 secs Computing kpt #: 334 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 195.7 secs Computing kpt #: 335 total cpu time spent up to now is 196.9 secs Computing kpt #: 336 total cpu time spent up to now is 197.5 secs Computing kpt #: 337 total cpu time spent up to now is 198.1 secs Computing kpt #: 338 total cpu time spent up to now is 198.6 secs Computing kpt #: 339 total cpu time spent up to now is 199.2 secs Computing kpt #: 340 total cpu time spent up to now is 199.6 secs Computing kpt #: 341 total cpu time spent up to now is 200.2 secs Computing kpt #: 342 total cpu time spent up to now is 200.7 secs Computing kpt #: 343 total cpu time spent up to now is 201.2 secs Computing kpt #: 344 total cpu time spent up to now is 201.7 secs Computing kpt #: 345 total cpu time spent up to now is 202.2 secs Computing kpt #: 346 total cpu time spent up to now is 202.8 secs Computing kpt #: 347 total cpu time spent up to now is 203.3 secs Computing kpt #: 348 total cpu time spent up to now is 203.8 secs Computing kpt #: 349 total cpu time spent up to now is 205.0 secs Computing kpt #: 350 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 206.4 secs Computing kpt #: 351 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 207.8 secs Computing kpt #: 352 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 209.1 secs Computing kpt #: 353 total cpu time spent up to now is 209.5 secs Computing kpt #: 354 total cpu time spent up to now is 209.9 secs Computing kpt #: 355 total cpu time spent up to now is 210.4 secs Computing kpt #: 356 total cpu time spent up to now is 210.8 secs Computing kpt #: 357 total cpu time spent up to now is 211.2 secs Computing kpt #: 358 total cpu time spent up to now is 211.7 secs Computing kpt #: 359 total cpu time spent up to now is 212.1 secs Computing kpt #: 360 total cpu time spent up to now is 212.7 secs Computing kpt #: 361 total cpu time spent up to now is 213.1 secs Computing kpt #: 362 total cpu time spent up to now is 213.5 secs Computing kpt #: 363 total cpu time spent up to now is 214.0 secs Computing kpt #: 364 total cpu time spent up to now is 214.4 secs Computing kpt #: 365 total cpu time spent up to now is 214.9 secs Computing kpt #: 366 total cpu time spent up to now is 215.3 secs Computing kpt #: 367 total cpu time spent up to now is 215.7 secs Computing kpt #: 368 total cpu time spent up to now is 216.2 secs Computing kpt #: 369 total cpu time spent up to now is 216.6 secs ethr = 2.78E-08, avg # of iterations = 26.3 total cpu time spent up to now is 216.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -29.1090 -29.1090 -10.4075 -10.4075 -10.0396 -10.0396 -10.0262 -10.0262 -1.5754 -1.5754 1.3223 1.3223 5.0049 5.0049 7.4067 7.4067 7.4120 7.4120 7.8092 7.8092 8.2830 8.2830 8.2898 8.2898 8.6823 8.6823 10.6063 10.6063 10.6212 10.6212 11.1095 11.1095 11.2356 11.2356 11.2818 11.2818 12.0323 12.0323 12.2115 12.2115 13.4449 13.4449 13.4569 13.4569 k = 0.0000 0.0000 0.0180 ( 2637 PWs) bands (ev): -29.1090 -29.1090 -10.4076 -10.4076 -10.0397 -10.0397 -10.0262 -10.0262 -1.5742 -1.5742 1.3222 1.3222 5.0060 5.0060 7.4047 7.4047 7.4115 7.4115 7.8099 7.8099 8.2817 8.2817 8.2886 8.2886 8.6832 8.6832 10.6056 10.6056 10.6212 10.6212 11.1083 11.1083 11.2345 11.2345 11.2806 11.2806 12.0334 12.0334 12.2083 12.2083 13.4414 13.4414 13.4598 13.4598 k = 0.0000 0.0000 0.0360 ( 2633 PWs) bands (ev): -29.1090 -29.1090 -10.4077 -10.4077 -10.0400 -10.0400 -10.0263 -10.0263 -1.5708 -1.5708 1.3219 1.3219 5.0093 5.0093 7.3977 7.3977 7.4112 7.4112 7.8120 7.8120 8.2746 8.2746 8.2881 8.2881 8.6861 8.6861 10.6038 10.6038 10.6212 10.6212 11.1049 11.1049 11.2313 11.2313 11.2771 11.2771 12.0369 12.0369 12.1987 12.1987 13.4244 13.4244 13.4755 13.4755 k = 0.0000 0.0000 0.0540 ( 2637 PWs) bands (ev): -29.1090 -29.1090 -10.4080 -10.4080 -10.0405 -10.0405 -10.0263 -10.0263 -1.5650 -1.5650 1.3214 1.3214 5.0148 5.0148 7.3854 7.3854 7.4112 7.4112 7.8155 7.8155 8.2605 8.2605 8.2895 8.2895 8.6908 8.6908 10.6007 10.6007 10.6211 10.6211 11.0992 11.0992 11.2260 11.2260 11.2714 11.2714 12.0424 12.0424 12.1833 12.1833 13.3952 13.3952 13.5031 13.5031 k = 0.0000 0.0000 0.0720 ( 2633 PWs) bands (ev): -29.1089 -29.1089 -10.4083 -10.4083 -10.0411 -10.0411 -10.0264 -10.0264 -1.5570 -1.5570 1.3207 1.3207 5.0224 5.0224 7.3682 7.3682 7.4115 7.4115 7.8205 7.8205 8.2405 8.2405 8.2921 8.2921 8.6973 8.6973 10.5965 10.5965 10.6210 10.6210 11.0913 11.0913 11.2186 11.2186 11.2634 11.2634 12.0501 12.0501 12.1630 12.1630 13.3564 13.3564 13.5409 13.5409 k = 0.0000 0.0000 0.0899 ( 2635 PWs) bands (ev): -29.1088 -29.1088 -10.4088 -10.4088 -10.0419 -10.0419 -10.0265 -10.0265 -1.5468 -1.5468 1.3198 1.3198 5.0321 5.0321 7.3465 7.3465 7.4120 7.4120 7.8269 7.8269 8.2148 8.2148 8.2954 8.2954 8.7054 8.7054 10.5914 10.5914 10.6206 10.6206 11.0812 11.0812 11.2091 11.2091 11.2532 11.2532 12.0594 12.0594 12.1385 12.1385 13.3099 13.3099 13.5877 13.5877 k = 0.0000 0.0000 0.1079 ( 2635 PWs) bands (ev): -29.1087 -29.1087 -10.4094 -10.4094 -10.0429 -10.0429 -10.0266 -10.0266 -1.5343 -1.5343 1.3187 1.3187 5.0439 5.0439 7.3206 7.3206 7.4125 7.4125 7.8347 7.8347 8.1838 8.1838 8.2994 8.2994 8.7149 8.7149 10.5855 10.5855 10.6201 10.6201 11.0692 11.0692 11.1977 11.1977 11.2410 11.2410 12.0696 12.0696 12.1113 12.1113 13.2577 13.2577 13.6425 13.6425 k = 0.0000 0.0000 0.1259 ( 2629 PWs) bands (ev): -29.1085 -29.1085 -10.4100 -10.4100 -10.0441 -10.0441 -10.0267 -10.0267 -1.5196 -1.5196 1.3175 1.3175 5.0577 5.0577 7.2908 7.2908 7.4133 7.4133 7.8439 7.8439 8.1477 8.1477 8.3040 8.3040 8.7259 8.7259 10.5790 10.5790 10.6192 10.6192 11.0553 11.0553 11.1844 11.1844 11.2269 11.2269 12.0732 12.0732 12.0895 12.0895 13.2013 13.2013 13.7044 13.7044 k = 0.0000 0.0000 0.1439 ( 2633 PWs) bands (ev): -29.1084 -29.1084 -10.4108 -10.4108 -10.0455 -10.0455 -10.0268 -10.0268 -1.5028 -1.5028 1.3161 1.3161 5.0734 5.0734 7.2574 7.2574 7.4141 7.4141 7.8545 7.8545 8.1068 8.1068 8.3092 8.3092 8.7380 8.7380 10.5719 10.5719 10.6178 10.6178 11.0397 11.0397 11.1693 11.1693 11.2109 11.2109 12.0459 12.0459 12.0977 12.0977 13.1423 13.1423 13.7724 13.7724 k = 0.0000 0.0000 0.1619 ( 2629 PWs) bands (ev): -29.1082 -29.1082 -10.4117 -10.4117 -10.0469 -10.0469 -10.0270 -10.0270 -1.4838 -1.4838 1.3146 1.3146 5.0909 5.0909 7.2210 7.2210 7.4150 7.4150 7.8665 7.8665 8.0614 8.0614 8.3149 8.3149 8.7514 8.7514 10.5644 10.5644 10.6159 10.6159 11.0225 11.0225 11.1526 11.1526 11.1933 11.1933 12.0130 12.0130 12.1109 12.1109 13.0820 13.0820 13.8458 13.8458 k = 0.0000 0.0000 0.1799 ( 2625 PWs) bands (ev): -29.1080 -29.1080 -10.4126 -10.4126 -10.0486 -10.0486 -10.0271 -10.0271 -1.4628 -1.4628 1.3130 1.3130 5.1100 5.1100 7.1818 7.1818 7.4161 7.4161 7.8798 7.8798 8.0117 8.0117 8.3210 8.3210 8.7655 8.7655 10.5566 10.5566 10.6133 10.6133 11.0039 11.0039 11.1343 11.1343 11.1742 11.1742 11.9790 11.9790 12.1248 12.1248 13.0213 13.0213 13.9239 13.9239 k = 0.0000 0.0000 0.1979 ( 2629 PWs) bands (ev): -29.1078 -29.1078 -10.4136 -10.4136 -10.0504 -10.0504 -10.0273 -10.0273 -1.4398 -1.4398 1.3113 1.3113 5.1307 5.1307 7.1403 7.1403 7.4172 7.4172 7.8944 7.8944 7.9582 7.9582 8.3274 8.3274 8.7805 8.7805 10.5485 10.5485 10.6098 10.6098 10.9841 10.9841 11.1145 11.1145 11.1537 11.1537 11.9445 11.9445 12.1390 12.1390 12.9612 12.9612 14.0061 14.0061 k = 0.0000 0.0000 0.2159 ( 2629 PWs) bands (ev): -29.1076 -29.1076 -10.4148 -10.4148 -10.0523 -10.0523 -10.0274 -10.0274 -1.4148 -1.4148 1.3095 1.3095 5.1527 5.1527 7.0970 7.0970 7.4184 7.4184 7.9006 7.9006 7.9107 7.9107 8.3340 8.3340 8.7961 8.7961 10.5402 10.5402 10.6053 10.6053 10.9633 10.9633 11.0935 11.0935 11.1320 11.1320 11.9098 11.9098 12.1532 12.1532 12.9022 12.9022 14.0918 14.0918 k = 0.0000 0.0000 0.2339 ( 2629 PWs) bands (ev): -29.1074 -29.1074 -10.4160 -10.4160 -10.0544 -10.0544 -10.0276 -10.0276 -1.3879 -1.3879 1.3076 1.3076 5.1759 5.1759 7.0523 7.0523 7.4197 7.4197 7.8406 7.8406 7.9276 7.9276 8.3408 8.3408 8.8123 8.8123 10.5317 10.5317 10.5997 10.5997 10.9417 10.9417 11.0713 11.0713 11.1094 11.1094 11.8752 11.8752 12.1672 12.1672 12.8452 12.8452 14.1806 14.1806 k = 0.0000 0.0000 0.2518 ( 2627 PWs) bands (ev): -29.1071 -29.1071 -10.4173 -10.4173 -10.0566 -10.0566 -10.0278 -10.0278 -1.3593 -1.3593 1.3057 1.3057 5.2000 5.2000 7.0068 7.0068 7.4210 7.4210 7.7775 7.7775 7.9460 7.9460 8.3478 8.3478 8.8291 8.8291 10.5228 10.5228 10.5928 10.5928 10.9194 10.9194 11.0481 11.0481 11.0861 11.0861 11.8408 11.8408 12.1808 12.1808 12.7904 12.7904 14.2720 14.2720 k = 0.0000 0.0000 0.2698 ( 2631 PWs) bands (ev): -29.1068 -29.1068 -10.4186 -10.4186 -10.0589 -10.0589 -10.0280 -10.0280 -1.3289 -1.3289 1.3038 1.3038 5.2249 5.2249 6.9608 6.9608 7.4224 7.4224 7.7118 7.7118 7.9656 7.9656 8.3547 8.3547 8.8460 8.8460 10.5135 10.5135 10.5845 10.5845 10.8967 10.8967 11.0239 11.0239 11.0623 11.0623 11.8068 11.8068 12.1939 12.1939 12.7382 12.7382 14.3657 14.3657 k = 0.0000 0.0000 0.2878 ( 2637 PWs) bands (ev): -29.1066 -29.1066 -10.4201 -10.4201 -10.0613 -10.0613 -10.0281 -10.0281 -1.2968 -1.2968 1.3019 1.3019 5.2501 5.2501 6.9151 6.9151 7.4238 7.4238 7.6439 7.6439 7.9863 7.9863 8.3616 8.3616 8.8632 8.8632 10.5036 10.5036 10.5747 10.5747 10.8736 10.8736 10.9988 10.9988 11.0382 11.0382 11.7731 11.7731 12.2063 12.2063 12.6892 12.6892 14.4612 14.4612 k = 0.0000 0.0000 0.3058 ( 2633 PWs) bands (ev): -29.1063 -29.1063 -10.4216 -10.4216 -10.0637 -10.0637 -10.0283 -10.0283 -1.2632 -1.2632 1.3001 1.3001 5.2755 5.2755 6.8701 6.8701 7.4253 7.4253 7.5742 7.5742 8.0081 8.0081 8.3683 8.3683 8.8806 8.8806 10.4930 10.4930 10.5633 10.5633 10.8505 10.8505 10.9731 10.9731 11.0143 11.0143 11.7400 11.7400 12.2182 12.2182 12.6434 12.6434 14.5583 14.5583 k = 0.0000 0.0000 0.3238 ( 2629 PWs) bands (ev): -29.1060 -29.1060 -10.4231 -10.4231 -10.0663 -10.0663 -10.0284 -10.0284 -1.2280 -1.2280 1.2983 1.2983 5.3005 5.3005 6.8264 6.8264 7.4268 7.4268 7.5031 7.5031 8.0309 8.0309 8.3749 8.3749 8.8979 8.8979 10.4813 10.4813 10.5503 10.5503 10.8274 10.8274 10.9467 10.9467 10.9908 10.9908 11.7073 11.7073 12.2293 12.2293 12.6011 12.6011 14.6566 14.6566 k = 0.0000 0.0000 0.3418 ( 2627 PWs) bands (ev): -29.1056 -29.1056 -10.4247 -10.4247 -10.0689 -10.0689 -10.0286 -10.0286 -1.1916 -1.1916 1.2966 1.2966 5.3249 5.3249 6.7846 6.7846 7.4256 7.4256 7.4334 7.4334 8.0545 8.0545 8.3814 8.3814 8.9152 8.9152 10.4684 10.4684 10.5358 10.5358 10.8046 10.8046 10.9197 10.9197 10.9681 10.9681 11.6753 11.6753 12.2397 12.2397 12.5625 12.5625 14.7557 14.7557 k = 0.0000 0.0000 0.3598 ( 2627 PWs) bands (ev): -29.1053 -29.1053 -10.4263 -10.4263 -10.0716 -10.0716 -10.0287 -10.0287 -1.1538 -1.1538 1.2950 1.2950 5.3481 5.3481 6.7453 6.7453 7.3569 7.3569 7.4303 7.4303 8.0789 8.0789 8.3877 8.3877 8.9322 8.9322 10.4539 10.4539 10.5195 10.5195 10.7820 10.7820 10.8923 10.8923 10.9465 10.9465 11.6437 11.6437 12.2493 12.2493 12.5274 12.5274 14.8552 14.8552 k = 0.0000 0.0000 0.3778 ( 2627 PWs) bands (ev): -29.1050 -29.1050 -10.4280 -10.4280 -10.0743 -10.0743 -10.0289 -10.0289 -1.1149 -1.1149 1.2935 1.2935 5.3697 5.3697 6.7092 6.7092 7.2830 7.2830 7.4318 7.4318 8.1039 8.1039 8.3939 8.3939 8.9490 8.9490 10.4376 10.4376 10.5017 10.5017 10.7598 10.7598 10.8646 10.8646 10.9264 10.9264 11.6127 11.6127 12.2581 12.2581 12.4960 12.4960 14.9548 14.9548 k = 0.0000 0.0000 0.3958 ( 2629 PWs) bands (ev): -29.1046 -29.1046 -10.4298 -10.4298 -10.0771 -10.0771 -10.0290 -10.0290 -1.0749 -1.0749 1.2921 1.2921 5.3891 5.3891 6.6770 6.6770 7.2086 7.2086 7.4333 7.4333 8.1290 8.1290 8.4001 8.4001 8.9654 8.9654 10.4192 10.4192 10.4823 10.4823 10.7383 10.7383 10.8367 10.8367 10.9079 10.9079 11.5822 11.5822 12.2661 12.2661 12.4682 12.4682 15.0541 15.0541 k = 0.0000 0.0000 0.4137 ( 2633 PWs) bands (ev): -29.1043 -29.1043 -10.4315 -10.4315 -10.0799 -10.0799 -10.0291 -10.0291 -1.0340 -1.0340 1.2908 1.2908 5.4059 5.4059 6.6492 6.6492 7.1341 7.1341 7.4349 7.4349 8.1543 8.1543 8.4066 8.4066 8.9811 8.9811 10.3988 10.3988 10.4615 10.4615 10.7172 10.7172 10.8088 10.8088 10.8913 10.8913 11.5523 11.5523 12.2732 12.2732 12.4439 12.4439 15.1528 15.1528 k = 0.0000 0.0000 0.4317 ( 2641 PWs) bands (ev): -29.1039 -29.1039 -10.4333 -10.4333 -10.0827 -10.0827 -10.0293 -10.0293 -0.9924 -0.9924 1.2898 1.2898 5.4196 5.4196 6.6264 6.6264 7.0596 7.0596 7.4365 7.4365 8.1790 8.1790 8.4138 8.4138 8.9962 8.9962 10.3760 10.3760 10.4393 10.4393 10.6967 10.6967 10.7811 10.7811 10.8768 10.8768 11.5229 11.5229 12.2796 12.2796 12.4230 12.4230 15.1697 15.1697 k = 0.0000 0.0000 0.4497 ( 2649 PWs) bands (ev): -29.1036 -29.1036 -10.4352 -10.4352 -10.0856 -10.0856 -10.0294 -10.0294 -0.9500 -0.9500 1.2889 1.2889 5.4298 5.4298 6.6092 6.6092 6.9855 6.9855 7.4380 7.4380 8.2027 8.2027 8.4220 8.4220 9.0105 9.0105 10.3510 10.3510 10.4158 10.4158 10.6767 10.6767 10.7539 10.7539 10.8644 10.8644 11.4941 11.4941 12.2850 12.2850 12.4053 12.4053 15.0702 15.0702 k = 0.0000 0.0000 0.4677 ( 2645 PWs) bands (ev): -29.1032 -29.1032 -10.4370 -10.4370 -10.0883 -10.0883 -10.0295 -10.0295 -0.9071 -0.9071 1.2882 1.2882 5.4363 5.4363 6.5978 6.5978 6.9118 6.9118 7.4396 7.4396 8.2246 8.2246 8.4321 8.4321 9.0242 9.0242 10.3240 10.3240 10.3913 10.3913 10.6574 10.6574 10.7273 10.7273 10.8542 10.8542 11.4659 11.4659 12.2897 12.2897 12.3905 12.3905 14.9600 14.9600 k = 0.0000 0.0000 0.4857 ( 2641 PWs) bands (ev): -29.1028 -29.1028 -10.4388 -10.4388 -10.0911 -10.0911 -10.0295 -10.0295 -0.8638 -0.8638 1.2876 1.2876 5.4391 5.4391 6.5923 6.5923 6.8389 6.8389 7.4411 7.4411 8.2438 8.2438 8.4448 8.4448 9.0367 9.0367 10.2951 10.2951 10.3656 10.3656 10.6385 10.6385 10.7016 10.7016 10.8460 10.8460 11.4382 11.4382 12.2936 12.2936 12.3785 12.3785 14.8429 14.8429 k = 0.0000 0.0000 0.5037 ( 2641 PWs) bands (ev): -29.1024 -29.1024 -10.4406 -10.4406 -10.0939 -10.0939 -10.0296 -10.0296 -0.8202 -0.8202 1.2873 1.2873 5.4381 5.4381 6.5927 6.5927 6.7669 6.7669 7.4426 7.4426 8.2596 8.2596 8.4607 8.4607 9.0481 9.0481 10.2645 10.2645 10.3390 10.3390 10.6200 10.6200 10.6769 10.6769 10.8399 10.8399 11.4111 11.4111 12.2967 12.2967 12.3689 12.3689 14.7215 14.7215 k = 0.0000 0.0000 0.5217 ( 2649 PWs) bands (ev): -29.1021 -29.1021 -10.4424 -10.4424 -10.0967 -10.0967 -10.0296 -10.0296 -0.7765 -0.7765 1.2872 1.2872 5.4337 5.4337 6.5986 6.5986 6.6960 6.6960 7.4440 7.4440 8.2713 8.2713 8.4803 8.4803 9.0583 9.0583 10.2324 10.2324 10.3117 10.3117 10.6018 10.6018 10.6537 10.6537 10.8355 10.8355 11.3844 11.3844 12.2989 12.2989 12.3614 12.3614 14.5975 14.5975 k = 0.0000 0.0000 0.5397 ( 2649 PWs) bands (ev): -29.1017 -29.1017 -10.4442 -10.4442 -10.0994 -10.0994 -10.0296 -10.0296 -0.7328 -0.7328 1.2873 1.2873 5.4263 5.4263 6.6092 6.6092 6.6267 6.6267 7.4454 7.4454 8.2789 8.2789 8.5036 8.5036 9.0673 9.0673 10.1991 10.1991 10.2837 10.2837 10.5838 10.5838 10.6321 10.6321 10.8328 10.8328 11.3584 11.3584 12.3004 12.3004 12.3558 12.3558 14.4720 14.4720 k = 0.0000 0.0000 0.5577 ( 2653 PWs) bands (ev): -29.1013 -29.1013 -10.4460 -10.4460 -10.1021 -10.1021 -10.0297 -10.0297 -0.6893 -0.6893 1.2876 1.2876 5.4165 5.4165 6.5575 6.5575 6.6257 6.6257 7.4467 7.4467 8.2829 8.2829 8.5304 8.5304 9.0748 9.0748 10.1648 10.1648 10.2554 10.2554 10.5660 10.5660 10.6123 10.6123 10.8314 10.8314 11.3329 11.3329 12.3012 12.3012 12.3515 12.3515 14.3457 14.3457 k = 0.0000 0.0000 0.5756 ( 2645 PWs) bands (ev): -29.1009 -29.1009 -10.4477 -10.4477 -10.1047 -10.1047 -10.0296 -10.0296 -0.6461 -0.6461 1.2880 1.2880 5.4048 5.4048 6.4907 6.4907 6.6452 6.6452 7.4480 7.4480 8.2836 8.2836 8.5599 8.5599 9.0810 9.0810 10.1297 10.1297 10.2269 10.2269 10.5485 10.5485 10.5944 10.5944 10.8313 10.8313 11.3079 11.3079 12.3014 12.3014 12.3485 12.3485 14.2194 14.2194 k = 0.0000 0.0000 0.5936 ( 2645 PWs) bands (ev): -29.1006 -29.1006 -10.4494 -10.4494 -10.1073 -10.1073 -10.0296 -10.0296 -0.6034 -0.6034 1.2887 1.2887 5.3920 5.3920 6.4254 6.4254 6.6680 6.6680 7.4493 7.4493 8.2818 8.2818 8.5915 8.5915 9.0857 9.0857 10.0941 10.0941 10.1983 10.1983 10.5315 10.5315 10.5786 10.5786 10.8324 10.8324 11.2834 11.2834 12.3010 12.3010 12.3462 12.3462 14.0935 14.0935 k = 0.0000 0.0000 0.6116 ( 2641 PWs) bands (ev): -29.1002 -29.1002 -10.4511 -10.4511 -10.1098 -10.1098 -10.0296 -10.0296 -0.5612 -0.5612 1.2896 1.2896 5.3786 5.3786 6.3619 6.3619 6.6931 6.6931 7.4505 7.4505 8.2778 8.2778 8.6247 8.6247 9.0889 9.0889 10.0581 10.0581 10.1698 10.1698 10.5153 10.5153 10.5645 10.5645 10.8343 10.8343 11.2595 11.2595 12.3000 12.3000 12.3445 12.3445 13.9682 13.9682 k = 0.0000 0.0000 0.6296 ( 2653 PWs) bands (ev): -29.0999 -29.0999 -10.4528 -10.4528 -10.1122 -10.1122 -10.0296 -10.0296 -0.5198 -0.5198 1.2906 1.2906 5.3651 5.3651 6.3002 6.3002 6.7201 6.7201 7.4516 7.4516 8.2721 8.2721 8.6589 8.6589 9.0905 9.0905 10.0218 10.0218 10.1415 10.1415 10.5000 10.5000 10.5520 10.5520 10.8369 10.8369 11.2360 11.2360 12.2984 12.2984 12.3431 12.3431 13.8439 13.8439 k = 0.0000 0.0000 0.6476 ( 2657 PWs) bands (ev): -29.0995 -29.0995 -10.4544 -10.4544 -10.1146 -10.1146 -10.0296 -10.0296 -0.4793 -0.4793 1.2918 1.2918 5.3520 5.3520 6.2404 6.2404 6.7481 6.7481 7.4526 7.4526 8.2650 8.2650 8.6939 8.6939 9.0907 9.0907 9.9857 9.9857 10.1134 10.1134 10.4863 10.4863 10.5410 10.5410 10.8403 10.8403 11.2130 11.2130 12.2961 12.2961 12.3419 12.3419 13.7209 13.7209 k = 0.0000 0.0000 0.6656 ( 2657 PWs) bands (ev): -29.0992 -29.0992 -10.4560 -10.4560 -10.1169 -10.1169 -10.0295 -10.0295 -0.4398 -0.4398 1.2932 1.2932 5.3398 5.3398 6.1827 6.1827 6.7766 6.7766 7.4536 7.4536 8.2569 8.2569 8.7291 8.7291 9.0896 9.0896 9.9497 9.9497 10.0860 10.0860 10.4743 10.4743 10.5314 10.5314 10.8440 10.8440 11.1906 11.1906 12.2933 12.2933 12.3410 12.3410 13.5994 13.5994 k = 0.0000 0.0000 0.6836 ( 2657 PWs) bands (ev): -29.0989 -29.0989 -10.4575 -10.4575 -10.1191 -10.1191 -10.0294 -10.0294 -0.4015 -0.4015 1.2947 1.2947 5.3289 5.3289 6.1271 6.1271 6.8050 6.8050 7.4546 7.4546 8.2478 8.2478 8.7644 8.7644 9.0871 9.0871 9.9141 9.9141 10.0592 10.0592 10.4642 10.4642 10.5231 10.5231 10.8483 10.8483 11.1687 11.1687 12.2898 12.2898 12.3401 12.3401 13.4796 13.4796 k = 0.0000 0.0000 0.7016 ( 2661 PWs) bands (ev): -29.0985 -29.0985 -10.4589 -10.4589 -10.1212 -10.1212 -10.0294 -10.0294 -0.3644 -0.3644 1.2963 1.2963 5.3194 5.3194 6.0738 6.0738 6.8328 6.8328 7.4554 7.4554 8.2380 8.2380 8.7994 8.7994 9.0833 9.0833 9.8789 9.8789 10.0331 10.0331 10.4562 10.4562 10.5160 10.5160 10.8528 10.8528 11.1473 11.1473 12.2855 12.2855 12.3393 12.3393 13.3618 13.3618 k = 0.0000 0.0000 0.7196 ( 2661 PWs) bands (ev): -29.0982 -29.0982 -10.4603 -10.4603 -10.1233 -10.1233 -10.0293 -10.0293 -0.3287 -0.3287 1.2980 1.2980 5.3116 5.3116 6.0227 6.0227 6.8595 6.8595 7.4563 7.4563 8.2278 8.2278 8.8339 8.8339 9.0786 9.0786 9.8443 9.8443 10.0079 10.0079 10.4507 10.4507 10.5102 10.5102 10.8577 10.8577 11.1265 11.1265 12.2807 12.2807 12.3386 12.3386 13.2461 13.2461 k = 0.0000 0.0000 0.7375 ( 2669 PWs) bands (ev): -29.0979 -29.0979 -10.4617 -10.4617 -10.1252 -10.1252 -10.0293 -10.0293 -0.2945 -0.2945 1.2998 1.2998 5.3057 5.3057 5.9741 5.9741 6.8847 6.8847 7.4570 7.4570 8.2171 8.2171 8.8676 8.8676 9.0729 9.0729 9.8105 9.8105 9.9836 9.9836 10.4474 10.4474 10.5054 10.5054 10.8626 10.8626 11.1063 11.1063 12.2753 12.2753 12.3379 12.3379 13.1327 13.1327 k = 0.0000 0.0000 0.7555 ( 2665 PWs) bands (ev): -29.0976 -29.0976 -10.4629 -10.4629 -10.1270 -10.1270 -10.0292 -10.0292 -0.2619 -0.2619 1.3016 1.3016 5.3017 5.3017 5.9279 5.9279 6.9082 6.9082 7.4577 7.4577 8.2063 8.2063 8.9003 8.9003 9.0667 9.0667 9.7776 9.7776 9.9603 9.9603 10.4468 10.4468 10.5020 10.5020 10.8676 10.8676 11.0866 11.0866 12.2696 12.2696 12.3373 12.3373 13.0219 13.0219 k = 0.0000 0.0000 0.7735 ( 2661 PWs) bands (ev): -29.0974 -29.0974 -10.4641 -10.4641 -10.1287 -10.1287 -10.0291 -10.0291 -0.2310 -0.2310 1.3035 1.3035 5.2996 5.2996 5.8842 5.8842 6.9295 6.9295 7.4584 7.4584 8.1954 8.1954 8.9318 8.9318 9.0602 9.0602 9.7458 9.7458 9.9381 9.9381 10.4485 10.4485 10.4999 10.4999 10.8726 10.8726 11.0676 11.0676 12.2634 12.2634 12.3367 12.3367 12.9139 12.9139 k = 0.0000 0.0000 0.7915 ( 2657 PWs) bands (ev): -29.0971 -29.0971 -10.4652 -10.4652 -10.1303 -10.1303 -10.0290 -10.0290 -0.2019 -0.2019 1.3054 1.3054 5.2995 5.2995 5.8430 5.8430 6.9484 6.9484 7.4589 7.4589 8.1846 8.1846 8.9617 8.9617 9.0534 9.0534 9.7151 9.7151 9.9170 9.9170 10.4525 10.4525 10.4994 10.4994 10.8775 10.8775 11.0492 11.0492 12.2570 12.2570 12.3361 12.3361 12.8089 12.8089 k = 0.0000 0.0000 0.8095 ( 2649 PWs) bands (ev): -29.0968 -29.0968 -10.4663 -10.4663 -10.1318 -10.1318 -10.0289 -10.0289 -0.1745 -0.1745 1.3073 1.3073 5.3011 5.3011 5.8045 5.8045 6.9648 6.9648 7.4595 7.4595 8.1740 8.1740 8.9900 8.9900 9.0468 9.0468 9.6857 9.6857 9.8972 9.8972 10.4583 10.4583 10.5009 10.5009 10.8824 10.8824 11.0315 11.0315 12.2506 12.2506 12.3355 12.3355 12.7073 12.7073 k = 0.0000 0.0000 0.8275 ( 2653 PWs) bands (ev): -29.0966 -29.0966 -10.4673 -10.4673 -10.1332 -10.1332 -10.0289 -10.0289 -0.1491 -0.1491 1.3091 1.3091 5.3044 5.3044 5.7686 5.7686 6.9786 6.9786 7.4599 7.4599 8.1636 8.1636 9.0157 9.0157 9.0411 9.0411 9.6577 9.6577 9.8786 9.8786 10.4647 10.4647 10.5051 10.5051 10.8870 10.8870 11.0146 11.0146 12.2440 12.2440 12.3348 12.3348 12.6094 12.6094 k = 0.0000 0.0000 0.8455 ( 2651 PWs) bands (ev): -29.0964 -29.0964 -10.4682 -10.4682 -10.1345 -10.1345 -10.0288 -10.0288 -0.1256 -0.1256 1.3109 1.3109 5.3091 5.3091 5.7355 5.7355 6.9899 6.9899 7.4604 7.4604 8.1537 8.1537 9.0303 9.0303 9.0449 9.0449 9.6312 9.6312 9.8613 9.8613 10.4707 10.4707 10.5132 10.5132 10.8914 10.8914 10.9985 10.9985 12.2374 12.2374 12.3339 12.3339 12.5159 12.5159 k = 0.0000 0.0000 0.8635 ( 2647 PWs) bands (ev): -29.0962 -29.0962 -10.4690 -10.4690 -10.1357 -10.1357 -10.0287 -10.0287 -0.1041 -0.1041 1.3127 1.3127 5.3150 5.3150 5.7051 5.7051 6.9987 6.9987 7.4608 7.4608 8.1443 8.1443 9.0270 9.0270 9.0653 9.0653 9.6063 9.6063 9.8454 9.8454 10.4755 10.4755 10.5257 10.5257 10.8956 10.8956 10.9834 10.9834 12.2304 12.2304 12.3323 12.3323 12.4281 12.4281 k = 0.0000 0.0000 0.8815 ( 2647 PWs) bands (ev): -29.0960 -29.0960 -10.4698 -10.4698 -10.1368 -10.1368 -10.0286 -10.0286 -0.0845 -0.0845 1.3143 1.3143 5.3218 5.3218 5.6775 5.6775 7.0051 7.0051 7.4611 7.4611 8.1354 8.1354 9.0225 9.0225 9.0853 9.0853 9.5832 9.5832 9.8309 9.8309 10.4791 10.4791 10.5419 10.5419 10.8995 10.8995 10.9692 10.9692 12.2219 12.2219 12.3232 12.3232 12.3542 12.3542 k = 0.0000 0.0000 0.8995 ( 2647 PWs) bands (ev): -29.0959 -29.0959 -10.4704 -10.4704 -10.1378 -10.1378 -10.0286 -10.0286 -0.0670 -0.0670 1.3158 1.3158 5.3293 5.3293 5.6527 5.6527 7.0095 7.0095 7.4614 7.4614 8.1273 8.1273 9.0186 9.0186 9.1033 9.1033 9.5620 9.5620 9.8178 9.8178 10.4820 10.4820 10.5608 10.5608 10.9030 10.9030 10.9562 10.9562 12.2061 12.2061 12.2707 12.2707 12.3371 12.3371 k = 0.0000 0.0000 0.9174 ( 2646 PWs) bands (ev): -29.0957 -29.0957 -10.4710 -10.4710 -10.1386 -10.1386 -10.0285 -10.0285 -0.0516 -0.0516 1.3172 1.3172 5.3370 5.3370 5.6308 5.6308 7.0121 7.0121 7.4617 7.4617 8.1199 8.1199 9.0155 9.0155 9.1192 9.1192 9.5428 9.5428 9.8062 9.8062 10.4845 10.4845 10.5814 10.5814 10.9062 10.9062 10.9445 10.9445 12.1631 12.1631 12.2365 12.2365 12.3351 12.3351 k = 0.0000 0.0000 0.9354 ( 2644 PWs) bands (ev): -29.0956 -29.0956 -10.4716 -10.4716 -10.1394 -10.1394 -10.0284 -10.0284 -0.0382 -0.0382 1.3185 1.3185 5.3447 5.3447 5.6117 5.6117 7.0133 7.0133 7.4618 7.4618 8.1134 8.1134 9.0131 9.0131 9.1328 9.1328 9.5257 9.5257 9.7961 9.7961 10.4867 10.4867 10.6027 10.6027 10.9088 10.9088 10.9341 10.9341 12.1032 12.1032 12.2254 12.2254 12.3343 12.3343 k = 0.0000 0.0000 0.9534 ( 2638 PWs) bands (ev): -29.0955 -29.0955 -10.4720 -10.4720 -10.1400 -10.1400 -10.0284 -10.0284 -0.0268 -0.0268 1.3195 1.3195 5.3519 5.3519 5.5955 5.5955 7.0134 7.0134 7.4620 7.4620 8.1078 8.1078 9.0113 9.0113 9.1443 9.1443 9.5110 9.5110 9.7875 9.7875 10.4888 10.4888 10.6237 10.6237 10.9111 10.9111 10.9253 10.9253 12.0458 12.0458 12.2199 12.2199 12.3338 12.3338 k = 0.0000 0.0000 0.9714 ( 2630 PWs) bands (ev): -29.0954 -29.0954 -10.4723 -10.4723 -10.1404 -10.1404 -10.0283 -10.0283 -0.0175 -0.0175 1.3204 1.3204 5.3583 5.3583 5.5823 5.5823 7.0129 7.0129 7.4622 7.4622 8.1031 8.1031 9.0101 9.0101 9.1536 9.1536 9.4986 9.4986 9.7806 9.7806 10.4906 10.4906 10.6432 10.6432 10.9126 10.9126 10.9184 10.9184 11.9955 11.9955 12.2162 12.2162 12.3334 12.3334 k = 0.0000 0.0000 0.9894 ( 2626 PWs) bands (ev): -29.0953 -29.0953 -10.4726 -10.4726 -10.1408 -10.1408 -10.0283 -10.0283 -0.0103 -0.0103 1.3212 1.3212 5.3637 5.3637 5.5720 5.5720 7.0121 7.0121 7.4623 7.4623 8.0995 8.0995 9.0093 9.0093 9.1608 9.1608 9.4889 9.4889 9.7751 9.7751 10.4921 10.4921 10.6601 10.6601 10.9108 10.9108 10.9159 10.9159 11.9545 11.9545 12.2137 12.2137 12.3332 12.3332 k = 0.0000 0.0000 1.0074 ( 2630 PWs) bands (ev): -29.0953 -29.0953 -10.4728 -10.4728 -10.1411 -10.1411 -10.0283 -10.0283 -0.0052 -0.0052 1.3217 1.3217 5.3677 5.3677 5.5646 5.5646 7.0112 7.0112 7.4623 7.4623 8.0968 8.0968 9.0088 9.0088 9.1659 9.1659 9.4818 9.4818 9.7711 9.7711 10.4932 10.4932 10.6730 10.6730 10.9070 10.9070 10.9165 10.9165 11.9241 11.9241 12.2119 12.2119 12.3329 12.3329 k = 0.0000 0.0000 1.0254 ( 2638 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0021 -0.0021 1.3220 1.3220 5.3702 5.3702 5.5602 5.5602 7.0106 7.0106 7.4624 7.4624 8.0952 8.0952 9.0086 9.0086 9.1688 9.1688 9.4775 9.4775 9.7687 9.7687 10.4939 10.4939 10.6812 10.6812 10.9044 10.9044 10.9170 10.9170 11.9054 11.9054 12.2109 12.2109 12.3328 12.3328 k = 0.0000 0.0000 1.0434 ( 2636 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0010 -0.0010 1.3221 1.3221 5.3710 5.3710 5.5587 5.5587 7.0104 7.0104 7.4624 7.4624 8.0947 8.0947 9.0085 9.0085 9.1699 9.1699 9.4761 9.4761 9.7679 9.7679 10.4943 10.4943 10.6840 10.6840 10.9035 10.9035 10.9172 10.9172 11.8991 11.8991 12.2106 12.2106 12.3327 12.3327 k = 0.0000 0.0000 1.0434 ( 2636 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0010 -0.0010 1.3221 1.3221 5.3710 5.3710 5.5587 5.5587 7.0104 7.0104 7.4624 7.4624 8.0947 8.0947 9.0085 9.0085 9.1699 9.1699 9.4761 9.4761 9.7679 9.7679 10.4943 10.4943 10.6840 10.6840 10.9035 10.9035 10.9172 10.9172 11.8991 11.8991 12.2106 12.2106 12.3327 12.3327 k =-0.0083 0.0152 1.0434 ( 2634 PWs) bands (ev): -29.0952 -29.0952 -10.4729 -10.4729 -10.1413 -10.1413 -10.0283 -10.0283 -0.0009 -0.0009 1.3200 1.3200 5.3723 5.3723 5.5610 5.5610 7.0086 7.0086 7.4623 7.4623 8.0945 8.0945 9.0094 9.0094 9.1695 9.1695 9.4768 9.4768 9.7668 9.7668 10.4959 10.4959 10.6800 10.6800 10.9028 10.9028 10.9237 10.9237 11.8985 11.8985 12.2106 12.2106 12.3353 12.3353 k =-0.0166 0.0303 1.0434 ( 2630 PWs) bands (ev): -29.0952 -29.0952 -10.4728 -10.4728 -10.1411 -10.1411 -10.0283 -10.0283 -0.0006 -0.0006 1.3139 1.3139 5.3759 5.3759 5.5678 5.5678 7.0034 7.0034 7.4619 7.4619 8.0937 8.0937 9.0119 9.0119 9.1683 9.1683 9.4790 9.4790 9.7635 9.7635 10.5013 10.5013 10.6688 10.6688 10.9017 10.9017 10.9406 10.9406 11.8967 11.8967 12.2107 12.2107 12.3432 12.3432 k =-0.0248 0.0455 1.0434 ( 2630 PWs) bands (ev): -29.0953 -29.0953 -10.4726 -10.4726 -10.1409 -10.1409 -10.0284 -10.0284 -0.0000 -0.0000 1.3038 1.3038 5.3819 5.3819 5.5792 5.5792 6.9947 6.9947 7.4614 7.4614 8.0925 8.0925 9.0161 9.0161 9.1662 9.1662 9.4825 9.4825 9.7580 9.7580 10.5101 10.5101 10.6529 10.6529 10.9008 10.9008 10.9652 10.9652 11.8940 11.8940 12.2108 12.2108 12.3559 12.3559 k =-0.0331 0.0607 1.0434 ( 2630 PWs) bands (ev): -29.0954 -29.0954 -10.4724 -10.4724 -10.1405 -10.1405 -10.0284 -10.0284 0.0007 0.0007 1.2897 1.2897 5.3902 5.3902 5.5949 5.5949 6.9827 6.9827 7.4607 7.4607 8.0908 8.0908 9.0219 9.0219 9.1633 9.1633 9.4874 9.4874 9.7504 9.7504 10.5223 10.5223 10.6347 10.6347 10.8996 10.8996 10.9955 10.9955 11.8907 11.8907 12.2110 12.2110 12.3732 12.3732 k =-0.0414 0.0758 1.0434 ( 2636 PWs) bands (ev): -29.0954 -29.0954 -10.4721 -10.4721 -10.1400 -10.1400 -10.0285 -10.0285 0.0017 0.0017 1.2719 1.2719 5.4010 5.4010 5.6149 5.6149 6.9674 6.9674 7.4599 7.4599 8.0887 8.0887 9.0293 9.0293 9.1595 9.1595 9.4936 9.4936 9.7408 9.7408 10.5375 10.5375 10.6157 10.6157 10.8981 10.8981 11.0301 11.0301 11.8873 11.8873 12.2112 12.2112 12.3943 12.3943 k =-0.0497 0.0910 1.0434 ( 2636 PWs) bands (ev): -29.0955 -29.0955 -10.4717 -10.4717 -10.1394 -10.1394 -10.0287 -10.0287 0.0027 0.0027 1.2504 1.2504 5.4141 5.4141 5.6388 5.6388 6.9490 6.9490 7.4590 7.4590 8.0860 8.0860 9.0383 9.0383 9.1548 9.1548 9.5013 9.5013 9.7294 9.7294 10.5548 10.5548 10.5982 10.5982 10.8964 10.8964 11.0681 11.0681 11.8842 11.8842 12.2116 12.2116 12.4191 12.4191 k =-0.0580 0.1062 1.0434 ( 2634 PWs) bands (ev): -29.0957 -29.0957 -10.4712 -10.4712 -10.1387 -10.1387 -10.0288 -10.0288 0.0040 0.0040 1.2255 1.2255 5.4296 5.4296 5.6666 5.6666 6.9278 6.9278 7.4581 7.4581 8.0828 8.0828 9.0487 9.0487 9.1493 9.1493 9.5104 9.5104 9.7162 9.7162 10.5646 10.5646 10.5921 10.5921 10.8945 10.8945 11.1088 11.1088 11.8818 11.8818 12.2121 12.2121 12.4471 12.4471 k =-0.0662 0.1213 1.0434 ( 2638 PWs) bands (ev): -29.0958 -29.0958 -10.4706 -10.4706 -10.1379 -10.1379 -10.0290 -10.0290 0.0053 0.0053 1.1974 1.1974 5.4474 5.4474 5.6980 5.6980 6.9038 6.9038 7.4572 7.4572 8.0791 8.0791 9.0604 9.0604 9.1431 9.1431 9.5207 9.5207 9.7014 9.7014 10.5533 10.5533 10.6112 10.6112 10.8923 10.8923 11.1518 11.1518 11.8805 11.8805 12.2126 12.2126 12.4777 12.4777 k =-0.0745 0.1365 1.0434 ( 2638 PWs) bands (ev): -29.0959 -29.0959 -10.4700 -10.4700 -10.1370 -10.1370 -10.0292 -10.0292 0.0066 0.0066 1.1663 1.1663 5.4676 5.4676 5.7326 5.7326 6.8774 6.8774 7.4565 7.4565 8.0749 8.0749 9.0733 9.0733 9.1362 9.1362 9.5323 9.5323 9.6852 9.6852 10.5379 10.5379 10.6391 10.6391 10.8898 10.8898 11.1968 11.1968 11.8804 11.8804 12.2132 12.2132 12.5106 12.5106 k =-0.0745 0.1365 1.0434 ( 2638 PWs) bands (ev): -29.0959 -29.0959 -10.4700 -10.4700 -10.1370 -10.1370 -10.0292 -10.0292 0.0066 0.0066 1.1663 1.1663 5.4676 5.4676 5.7326 5.7326 6.8774 6.8774 7.4565 7.4565 8.0749 8.0749 9.0733 9.0733 9.1362 9.1362 9.5323 9.5323 9.6852 9.6852 10.5379 10.5379 10.6391 10.6391 10.8898 10.8898 11.1968 11.1968 11.8804 11.8804 12.2132 12.2132 12.5106 12.5106 k =-0.0806 0.1476 1.0307 ( 2636 PWs) bands (ev): -29.0961 -29.0961 -10.4695 -10.4695 -10.1362 -10.1362 -10.0293 -10.0293 0.0072 0.0072 1.1418 1.1418 5.4830 5.4830 5.7605 5.7605 6.8572 6.8572 7.4558 7.4558 8.0717 8.0717 9.0830 9.0830 9.1308 9.1308 9.5425 9.5425 9.6729 9.6729 10.5265 10.5265 10.6613 10.6613 10.8888 10.8888 11.2298 11.2298 11.8841 11.8841 12.2140 12.2140 12.5367 12.5367 k =-0.0867 0.1588 1.0180 ( 2634 PWs) bands (ev): -29.0962 -29.0962 -10.4689 -10.4689 -10.1354 -10.1354 -10.0294 -10.0294 0.0068 0.0068 1.1159 1.1159 5.4981 5.4981 5.7911 5.7911 6.8376 6.8376 7.4547 7.4547 8.0685 8.0685 9.0916 9.0916 9.1260 9.1260 9.5546 9.5546 9.6607 9.6607 10.5151 10.5151 10.6832 10.6832 10.8899 10.8899 11.2607 11.2607 11.8940 11.8940 12.2154 12.2154 12.5654 12.5654 k =-0.0928 0.1699 1.0053 ( 2629 PWs) bands (ev): -29.0963 -29.0963 -10.4683 -10.4683 -10.1344 -10.1344 -10.0296 -10.0296 0.0057 0.0057 1.0889 1.0889 5.5123 5.5123 5.8241 5.8241 6.8190 6.8190 7.4531 7.4531 8.0654 8.0654 9.0955 9.0955 9.1256 9.1256 9.5688 9.5688 9.6488 9.6488 10.5040 10.5040 10.7033 10.7033 10.8940 10.8940 11.2892 11.2892 11.9099 11.9099 12.2177 12.2177 12.5967 12.5967 k =-0.0988 0.1810 0.9926 ( 2627 PWs) bands (ev): -29.0965 -29.0965 -10.4676 -10.4676 -10.1333 -10.1333 -10.0297 -10.0297 0.0037 0.0037 1.0610 1.0610 5.5253 5.5253 5.8593 5.8593 6.8021 6.8021 7.4510 7.4510 8.0623 8.0623 9.0913 9.0913 9.1331 9.1331 9.5847 9.5847 9.6372 9.6372 10.4934 10.4934 10.7202 10.7202 10.9021 10.9021 11.3150 11.3150 11.9315 11.9315 12.2210 12.2210 12.6310 12.6310 k =-0.1049 0.1922 0.9799 ( 2629 PWs) bands (ev): -29.0967 -29.0967 -10.4669 -10.4669 -10.1322 -10.1322 -10.0298 -10.0298 0.0009 0.0009 1.0323 1.0323 5.5368 5.5368 5.8965 5.8965 6.7872 6.7872 7.4483 7.4483 8.0590 8.0590 9.0822 9.0822 9.1454 9.1454 9.6017 9.6017 9.6267 9.6267 10.4833 10.4833 10.7325 10.7325 10.9152 10.9152 11.3382 11.3382 11.9585 11.9585 12.2254 12.2254 12.6684 12.6684 k =-0.1110 0.2033 0.9673 ( 2633 PWs) bands (ev): -29.0969 -29.0969 -10.4662 -10.4662 -10.1310 -10.1310 -10.0299 -10.0299 -0.0025 -0.0025 1.0029 1.0029 5.5464 5.5464 5.9355 5.9355 6.7748 6.7748 7.4451 7.4451 8.0556 8.0556 9.0708 9.0708 9.1601 9.1601 9.6103 9.6103 9.6267 9.6267 10.4739 10.4739 10.7398 10.7398 10.9336 10.9336 11.3590 11.3590 11.9903 11.9903 12.2311 12.2311 12.7087 12.7087 k =-0.1171 0.2144 0.9546 ( 2633 PWs) bands (ev): -29.0971 -29.0971 -10.4654 -10.4654 -10.1297 -10.1297 -10.0300 -10.0300 -0.0066 -0.0066 0.9731 0.9731 5.5537 5.5537 5.9759 5.9759 6.7654 6.7654 7.4413 7.4413 8.0520 8.0520 9.0582 9.0582 9.1763 9.1763 9.6020 9.6020 9.6459 9.6459 10.4653 10.4653 10.7422 10.7422 10.9568 10.9568 11.3777 11.3777 12.0264 12.0264 12.2382 12.2382 12.7523 12.7523 k =-0.1232 0.2256 0.9419 ( 2633 PWs) bands (ev): -29.0973 -29.0973 -10.4647 -10.4647 -10.1284 -10.1284 -10.0300 -10.0300 -0.0112 -0.0112 0.9429 0.9429 5.5586 5.5586 6.0177 6.0177 6.7591 6.7591 7.4372 7.4372 8.0480 8.0480 9.0449 9.0449 9.1939 9.1939 9.5922 9.5922 9.6685 9.6685 10.4573 10.4573 10.7406 10.7406 10.9833 10.9833 11.3946 11.3946 12.0661 12.0661 12.2471 12.2471 12.7989 12.7989 k =-0.1292 0.2367 0.9292 ( 2643 PWs) bands (ev): -29.0976 -29.0976 -10.4639 -10.4639 -10.1270 -10.1270 -10.0300 -10.0300 -0.0164 -0.0164 0.9126 0.9126 5.5608 5.5608 6.0604 6.0604 6.7562 6.7562 7.4326 7.4326 8.0436 8.0436 9.0310 9.0310 9.2126 9.2126 9.5828 9.5828 9.6927 9.6927 10.4498 10.4498 10.7357 10.7357 11.0122 11.0122 11.4101 11.4101 12.1090 12.1090 12.2579 12.2579 12.8485 12.8485 k =-0.1353 0.2478 0.9165 ( 2637 PWs) bands (ev): -29.0978 -29.0978 -10.4632 -10.4632 -10.1255 -10.1255 -10.0300 -10.0300 -0.0220 -0.0220 0.8823 0.8823 5.5602 5.5602 6.1039 6.1039 6.7568 6.7568 7.4277 7.4277 8.0388 8.0388 9.0169 9.0169 9.2325 9.2325 9.5739 9.5739 9.7185 9.7185 10.4429 10.4429 10.7284 10.7284 11.0425 11.0425 11.4245 11.4245 12.1543 12.1543 12.2713 12.2713 12.9010 12.9010 k =-0.1414 0.2590 0.9038 ( 2639 PWs) bands (ev): -29.0981 -29.0981 -10.4624 -10.4624 -10.1241 -10.1241 -10.0299 -10.0299 -0.0280 -0.0280 0.8522 0.8522 5.5569 5.5569 6.1480 6.1480 6.7608 6.7608 7.4227 7.4227 8.0334 8.0334 9.0028 9.0028 9.2536 9.2536 9.5656 9.5656 9.7454 9.7454 10.4363 10.4363 10.7189 10.7189 11.0733 11.0733 11.4381 11.4381 12.2010 12.2010 12.2879 12.2879 12.9561 12.9561 k =-0.1475 0.2701 0.8912 ( 2639 PWs) bands (ev): -29.0983 -29.0983 -10.4617 -10.4617 -10.1226 -10.1226 -10.0297 -10.0297 -0.0344 -0.0344 0.8223 0.8223 5.5509 5.5509 6.1924 6.1924 6.7680 6.7680 7.4177 7.4177 8.0275 8.0275 8.9888 8.9888 9.2758 9.2758 9.5580 9.5580 9.7735 9.7735 10.4298 10.4298 10.7076 10.7076 11.1043 11.1043 11.4511 11.4511 12.2463 12.2463 12.3104 12.3104 13.0137 13.0137 k =-0.1535 0.2812 0.8785 ( 2639 PWs) bands (ev): -29.0986 -29.0986 -10.4610 -10.4610 -10.1211 -10.1211 -10.0295 -10.0295 -0.0410 -0.0410 0.7928 0.7928 5.5423 5.5423 6.2369 6.2369 6.7780 6.7780 7.4128 7.4128 8.0210 8.0210 8.9750 8.9750 9.2991 9.2991 9.5512 9.5512 9.8025 9.8025 10.4234 10.4234 10.6947 10.6947 11.1351 11.1351 11.4637 11.4637 12.2841 12.2841 12.3446 12.3446 13.0735 13.0735 k =-0.1596 0.2924 0.8658 ( 2638 PWs) bands (ev): -29.0988 -29.0988 -10.4603 -10.4603 -10.1197 -10.1197 -10.0292 -10.0292 -0.0479 -0.0479 0.7639 0.7639 5.5316 5.5316 6.2814 6.2814 6.7906 6.7906 7.4082 7.4082 8.0140 8.0140 8.9618 8.9618 9.3236 9.3236 9.5451 9.5451 9.8322 9.8322 10.4169 10.4169 10.6803 10.6803 11.1656 11.1656 11.4761 11.4761 12.3119 12.3119 12.3928 12.3928 13.1353 13.1353 k =-0.1657 0.3035 0.8531 ( 2646 PWs) bands (ev): -29.0991 -29.0991 -10.4597 -10.4597 -10.1183 -10.1183 -10.0288 -10.0288 -0.0548 -0.0548 0.7355 0.7355 5.5188 5.5188 6.3254 6.3254 6.8051 6.8051 7.4040 7.4040 8.0063 8.0063 8.9490 8.9490 9.3490 9.3490 9.5398 9.5398 9.8623 9.8623 10.4103 10.4103 10.6644 10.6644 11.1957 11.1957 11.4883 11.4883 12.3347 12.3347 12.4497 12.4497 13.1988 13.1988 k =-0.1718 0.3146 0.8404 ( 2638 PWs) bands (ev): -29.0993 -29.0993 -10.4590 -10.4590 -10.1169 -10.1169 -10.0284 -10.0284 -0.0619 -0.0619 0.7080 0.7080 5.5045 5.5045 6.3690 6.3690 6.8212 6.8212 7.4006 7.4006 7.9980 7.9980 8.9369 8.9369 9.3755 9.3755 9.5353 9.5353 9.8928 9.8928 10.4035 10.4035 10.6473 10.6473 11.2256 11.2256 11.5004 11.5004 12.3558 12.3558 12.5118 12.5118 13.2638 13.2638 k =-0.1779 0.3257 0.8277 ( 2640 PWs) bands (ev): -29.0996 -29.0996 -10.4585 -10.4585 -10.1155 -10.1155 -10.0278 -10.0278 -0.0690 -0.0690 0.6813 0.6813 5.4888 5.4888 6.4119 6.4119 6.8382 6.8382 7.3980 7.3980 7.9892 7.9892 8.9255 8.9255 9.4030 9.4030 9.5316 9.5316 9.9233 9.9233 10.3962 10.3962 10.6288 10.6288 11.2553 11.2553 11.5124 11.5124 12.3759 12.3759 12.5776 12.5776 13.3299 13.3299 k =-0.1839 0.3369 0.8151 ( 2640 PWs) bands (ev): -29.0998 -29.0998 -10.4580 -10.4580 -10.1143 -10.1143 -10.0272 -10.0272 -0.0760 -0.0760 0.6555 0.6555 5.4722 5.4722 6.4539 6.4539 6.8555 6.8555 7.3965 7.3965 7.9799 7.9799 8.9148 8.9148 9.4313 9.4313 9.5287 9.5287 9.9536 9.9536 10.3887 10.3887 10.6091 10.6091 11.2853 11.2853 11.5244 11.5244 12.3947 12.3947 12.6469 12.6469 13.3969 13.3969 k =-0.1900 0.3480 0.8024 ( 2638 PWs) bands (ev): -29.1001 -29.1001 -10.4575 -10.4575 -10.1131 -10.1131 -10.0266 -10.0266 -0.0830 -0.0830 0.6308 0.6308 5.4550 5.4550 6.4948 6.4948 6.8728 6.8728 7.3963 7.3963 7.9702 7.9702 8.9048 8.9048 9.4605 9.4605 9.5266 9.5266 9.9833 9.9833 10.3808 10.3808 10.5883 10.5883 11.3159 11.3159 11.5362 11.5362 12.4120 12.4120 12.7193 12.7193 13.4646 13.4646 k =-0.1961 0.3591 0.7897 ( 2638 PWs) bands (ev): -29.1003 -29.1003 -10.4570 -10.4570 -10.1119 -10.1119 -10.0259 -10.0259 -0.0898 -0.0898 0.6072 0.6072 5.4375 5.4375 6.5344 6.5344 6.8894 6.8894 7.3974 7.3974 7.9602 7.9602 8.8957 8.8957 9.4901 9.4901 9.5254 9.5254 10.0121 10.0121 10.3725 10.3725 10.5663 10.5663 11.3473 11.3473 11.5479 11.5479 12.4272 12.4272 12.7947 12.7947 13.5325 13.5325 k =-0.2022 0.3703 0.7770 ( 2642 PWs) bands (ev): -29.1005 -29.1005 -10.4566 -10.4566 -10.1109 -10.1109 -10.0251 -10.0251 -0.0964 -0.0964 0.5848 0.5848 5.4199 5.4199 6.5725 6.5725 6.9049 6.9049 7.4000 7.4000 7.9499 7.9499 8.8872 8.8872 9.5179 9.5179 9.5274 9.5274 10.0398 10.0398 10.3641 10.3641 10.5432 10.5432 11.3800 11.3800 11.5594 11.5594 12.4394 12.4394 12.8729 12.8729 13.6005 13.6005 k =-0.2082 0.3814 0.7643 ( 2638 PWs) bands (ev): -29.1007 -29.1007 -10.4562 -10.4562 -10.1099 -10.1099 -10.0243 -10.0243 -0.1028 -0.1028 0.5636 0.5636 5.4026 5.4026 6.6090 6.6090 6.9192 6.9192 7.4041 7.4041 7.9396 7.9396 8.8795 8.8795 9.5232 9.5232 9.5533 9.5533 10.0662 10.0662 10.3555 10.3555 10.5192 10.5192 11.4143 11.4143 11.5706 11.5706 12.4482 12.4482 12.9538 12.9538 13.6683 13.6683 k =-0.2143 0.3925 0.7516 ( 2633 PWs) bands (ev): -29.1010 -29.1010 -10.4559 -10.4559 -10.1090 -10.1090 -10.0234 -10.0234 -0.1089 -0.1089 0.5438 0.5438 5.3858 5.3858 6.6436 6.6436 6.9318 6.9318 7.4096 7.4096 7.9293 7.9293 8.8725 8.8725 9.5240 9.5240 9.5846 9.5846 10.0908 10.0908 10.3470 10.3470 10.4943 10.4943 11.4505 11.4505 11.5815 11.5815 12.4529 12.4529 13.0372 13.0372 13.7356 13.7356 k =-0.2204 0.4037 0.7390 ( 2633 PWs) bands (ev): -29.1011 -29.1011 -10.4556 -10.4556 -10.1083 -10.1083 -10.0225 -10.0225 -0.1147 -0.1147 0.5253 0.5253 5.3696 5.3696 6.6763 6.6763 6.9427 6.9427 7.4163 7.4163 7.9191 7.9191 8.8662 8.8662 9.5251 9.5251 9.6164 9.6164 10.1134 10.1134 10.3385 10.3385 10.4687 10.4687 11.4888 11.4888 11.5920 11.5920 12.4528 12.4528 13.1226 13.1226 13.8019 13.8019 k =-0.2265 0.4148 0.7263 ( 2637 PWs) bands (ev): -29.1013 -29.1013 -10.4553 -10.4553 -10.1076 -10.1076 -10.0217 -10.0217 -0.1201 -0.1201 0.5083 0.5083 5.3542 5.3542 6.7069 6.7069 6.9519 6.9519 7.4239 7.4239 7.9091 7.9091 8.8605 8.8605 9.5264 9.5264 9.6483 9.6483 10.1338 10.1338 10.3304 10.3304 10.4424 10.4424 11.5291 11.5291 11.6024 11.6024 12.4478 12.4478 13.2097 13.2097 13.8668 13.8668 k =-0.2326 0.4259 0.7136 ( 2639 PWs) bands (ev): -29.1015 -29.1015 -10.4551 -10.4551 -10.1070 -10.1070 -10.0209 -10.0209 -0.1251 -0.1251 0.4928 0.4928 5.3399 5.3399 6.7351 6.7351 6.9595 6.9595 7.4323 7.4323 7.8996 7.8996 8.8554 8.8554 9.5282 9.5282 9.6802 9.6802 10.1518 10.1518 10.3228 10.3228 10.4157 10.4157 11.5707 11.5707 11.6131 11.6131 12.4373 12.4373 13.2979 13.2979 13.9298 13.9298 k =-0.2386 0.4371 0.7009 ( 2641 PWs) bands (ev): -29.1017 -29.1017 -10.4549 -10.4549 -10.1065 -10.1065 -10.0201 -10.0201 -0.1296 -0.1296 0.4788 0.4788 5.3268 5.3268 6.7609 6.7609 6.9655 6.9655 7.4411 7.4411 7.8907 7.8907 8.8509 8.8509 9.5301 9.5301 9.7118 9.7118 10.1673 10.1673 10.3160 10.3160 10.3889 10.3889 11.6071 11.6071 11.6306 11.6306 12.4214 12.4214 13.3865 13.3865 13.9904 13.9904 k =-0.2447 0.4482 0.6882 ( 2637 PWs) bands (ev): -29.1018 -29.1018 -10.4548 -10.4548 -10.1060 -10.1060 -10.0193 -10.0193 -0.1337 -0.1337 0.4663 0.4663 5.3149 5.3149 6.7841 6.7841 6.9703 6.9703 7.4499 7.4499 7.8824 7.8824 8.8470 8.8470 9.5323 9.5323 9.7428 9.7428 10.1802 10.1802 10.3100 10.3100 10.3623 10.3623 11.6224 11.6224 11.6705 11.6705 12.4002 12.4002 13.4744 13.4744 14.0478 14.0478 k =-0.2508 0.4593 0.6755 ( 2639 PWs) bands (ev): -29.1019 -29.1019 -10.4546 -10.4546 -10.1056 -10.1056 -10.0186 -10.0186 -0.1373 -0.1373 0.4555 0.4555 5.3044 5.3044 6.8045 6.8045 6.9740 6.9740 7.4583 7.4583 7.8750 7.8750 8.8436 8.8436 9.5343 9.5343 9.7726 9.7726 10.1905 10.1905 10.3049 10.3049 10.3364 10.3364 11.6306 11.6306 11.7181 11.7181 12.3739 12.3739 13.5603 13.5603 14.1011 14.1011 k =-0.2569 0.4705 0.6629 ( 2639 PWs) bands (ev): -29.1020 -29.1020 -10.4545 -10.4545 -10.1053 -10.1053 -10.0180 -10.0180 -0.1404 -0.1404 0.4463 0.4463 5.2954 5.2954 6.8220 6.8220 6.9767 6.9767 7.4660 7.4660 7.8685 7.8685 8.8407 8.8407 9.5363 9.5363 9.8008 9.8008 10.1983 10.1983 10.2995 10.2995 10.3130 10.3130 11.6369 11.6369 11.7675 11.7675 12.3433 12.3433 13.6424 13.6424 14.1492 14.1492 k =-0.2630 0.4816 0.6502 ( 2641 PWs) bands (ev): -29.1021 -29.1021 -10.4544 -10.4544 -10.1051 -10.1051 -10.0175 -10.0175 -0.1430 -0.1430 0.4387 0.4387 5.2880 5.2880 6.8365 6.8365 6.9786 6.9786 7.4727 7.4727 7.8630 7.8630 8.8384 8.8384 9.5380 9.5380 9.8266 9.8266 10.2041 10.2041 10.2845 10.2845 10.3022 10.3022 11.6420 11.6420 11.8169 11.8169 12.3094 12.3094 13.7183 13.7183 14.1909 14.1909 k =-0.2690 0.4927 0.6375 ( 2641 PWs) bands (ev): -29.1022 -29.1022 -10.4544 -10.4544 -10.1049 -10.1049 -10.0171 -10.0171 -0.1450 -0.1450 0.4327 0.4327 5.2821 5.2821 6.8479 6.8479 6.9800 6.9800 7.4782 7.4782 7.8586 7.8586 8.8366 8.8366 9.5395 9.5395 9.8490 9.8490 10.2082 10.2082 10.2648 10.2648 10.2998 10.2998 11.6459 11.6459 11.8644 11.8644 12.2740 12.2740 13.7845 13.7845 14.2248 14.2248 k =-0.2751 0.5039 0.6248 ( 2647 PWs) bands (ev): -29.1022 -29.1022 -10.4543 -10.4543 -10.1048 -10.1048 -10.0168 -10.0168 -0.1464 -0.1464 0.4285 0.4285 5.2779 5.2779 6.8561 6.8561 6.9809 6.9809 7.4822 7.4822 7.8555 7.8555 8.8353 8.8353 9.5406 9.5406 9.8666 9.8666 10.2111 10.2111 10.2479 10.2479 10.2988 10.2988 11.6487 11.6487 11.9066 11.9066 12.2403 12.2403 13.8369 13.8369 14.2499 14.2499 k =-0.2812 0.5150 0.6121 ( 2645 PWs) bands (ev): -29.1023 -29.1023 -10.4543 -10.4543 -10.1047 -10.1047 -10.0167 -10.0167 -0.1473 -0.1473 0.4260 0.4260 5.2754 5.2754 6.8609 6.8609 6.9814 6.9814 7.4847 7.4847 7.8536 7.8536 8.8346 8.8346 9.5412 9.5412 9.8780 9.8780 10.2135 10.2135 10.2362 10.2362 10.2984 10.2984 11.6504 11.6504 11.9379 11.9379 12.2141 12.2141 13.8710 13.8710 14.2652 14.2652 k =-0.2873 0.5261 0.5994 ( 2646 PWs) bands (ev): -29.1023 -29.1023 -10.4543 -10.4543 -10.1047 -10.1047 -10.0166 -10.0166 -0.1476 -0.1476 0.4251 0.4251 5.2745 5.2745 6.8625 6.8625 6.9816 6.9816 7.4855 7.4855 7.8531 7.8531 8.8343 8.8343 9.5413 9.5413 9.8821 9.8821 10.2148 10.2148 10.2315 10.2315 10.2983 10.2983 11.6510 11.6510 11.9500 11.9500 12.2037 12.2037 13.8829 13.8829 14.2704 14.2704 k =-0.2873 0.5261 0.5994 ( 2646 PWs) bands (ev): -29.1023 -29.1023 -10.4543 -10.4543 -10.1047 -10.1047 -10.0166 -10.0166 -0.1476 -0.1476 0.4251 0.4251 5.2745 5.2745 6.8625 6.8625 6.9816 6.9816 7.4855 7.4855 7.8531 7.8531 8.8343 8.8343 9.5413 9.5413 9.8821 9.8821 10.2148 10.2148 10.2315 10.2315 10.2983 10.2983 11.6510 11.6510 11.9500 11.9500 12.2037 12.2037 13.8829 13.8829 14.2704 14.2704 k =-0.2812 0.5149 0.5867 ( 2642 PWs) bands (ev): -29.1022 -29.1022 -10.4552 -10.4552 -10.1055 -10.1055 -10.0161 -10.0161 -0.1642 -0.1642 0.4686 0.4686 5.2589 5.2589 6.8540 6.8540 6.9693 6.9693 7.4720 7.4720 7.8660 7.8660 8.8331 8.8331 9.5861 9.5861 9.8870 9.8870 10.1769 10.1769 10.2042 10.2042 10.2831 10.2831 11.6001 11.6001 11.9245 11.9245 12.2079 12.2079 13.8192 13.8192 14.3096 14.3096 k =-0.2750 0.5037 0.5739 ( 2642 PWs) bands (ev): -29.1021 -29.1021 -10.4560 -10.4560 -10.1061 -10.1061 -10.0157 -10.0157 -0.1835 -0.1835 0.5118 0.5118 5.2472 5.2472 6.8477 6.8477 6.9543 6.9543 7.4590 7.4590 7.8789 7.8789 8.8285 8.8285 9.6314 9.6314 9.8943 9.8943 10.1287 10.1287 10.1902 10.1902 10.2707 10.2707 11.5507 11.5507 11.9001 11.9001 12.2130 12.2130 13.7550 13.7550 14.3504 14.3504 k =-0.2689 0.4925 0.5612 ( 2650 PWs) bands (ev): -29.1020 -29.1020 -10.4566 -10.4566 -10.1067 -10.1067 -10.0154 -10.0154 -0.2053 -0.2053 0.5547 0.5547 5.2394 5.2394 6.8436 6.8436 6.9368 6.9368 7.4467 7.4467 7.8920 7.8920 8.8206 8.8206 9.6772 9.6772 9.9035 9.9035 10.0808 10.0808 10.1796 10.1796 10.2610 10.2610 11.5029 11.5029 11.8766 11.8766 12.2192 12.2192 13.6907 13.6907 14.3923 14.3923 k =-0.2628 0.4813 0.5484 ( 2650 PWs) bands (ev): -29.1020 -29.1020 -10.4571 -10.4571 -10.1070 -10.1070 -10.0151 -10.0151 -0.2296 -0.2296 0.5970 0.5970 5.2357 5.2357 6.8418 6.8418 6.9166 6.9166 7.4351 7.4351 7.9052 7.9052 8.8093 8.8093 9.7235 9.7235 9.9131 9.9131 10.0356 10.0356 10.1720 10.1720 10.2542 10.2542 11.4570 11.4570 11.8543 11.8543 12.2265 12.2265 13.6265 13.6265 14.4352 14.4352 k =-0.2567 0.4702 0.5357 ( 2658 PWs) bands (ev): -29.1019 -29.1019 -10.4574 -10.4574 -10.1073 -10.1073 -10.0148 -10.0148 -0.2564 -0.2564 0.6387 0.6387 5.2358 5.2358 6.8425 6.8425 6.8939 6.8939 7.4241 7.4241 7.9183 7.9183 8.7949 8.7949 9.7701 9.7701 9.9172 9.9172 9.9989 9.9989 10.1673 10.1673 10.2502 10.2502 11.4129 11.4129 11.8330 11.8330 12.2350 12.2350 13.5625 13.5625 14.4788 14.4788 k =-0.2506 0.4590 0.5229 ( 2656 PWs) bands (ev): -29.1019 -29.1019 -10.4574 -10.4574 -10.1073 -10.1073 -10.0147 -10.0147 -0.2855 -0.2855 0.6797 0.6797 5.2397 5.2397 6.8455 6.8455 6.8692 6.8692 7.4139 7.4139 7.9316 7.9316 8.7774 8.7774 9.8169 9.8169 9.9000 9.9000 9.9869 9.9869 10.1656 10.1656 10.2491 10.2491 11.3707 11.3707 11.8127 11.8127 12.2447 12.2447 13.4990 13.4990 14.5226 14.5226 k =-0.2445 0.4478 0.5102 ( 2660 PWs) bands (ev): -29.1019 -29.1019 -10.4573 -10.4573 -10.1072 -10.1072 -10.0145 -10.0145 -0.3168 -0.3168 0.7198 0.7198 5.2472 5.2472 6.8402 6.8402 6.8533 6.8533 7.4043 7.4043 7.9449 7.9449 8.7570 8.7570 9.8551 9.8551 9.8707 9.8707 9.9988 9.9988 10.1667 10.1667 10.2507 10.2507 11.3306 11.3306 11.7934 11.7934 12.2557 12.2557 13.4361 13.4361 14.5664 14.5664 k =-0.2384 0.4366 0.4974 ( 2658 PWs) bands (ev): -29.1020 -29.1020 -10.4570 -10.4570 -10.1070 -10.1070 -10.0144 -10.0144 -0.3502 -0.3502 0.7590 0.7590 5.2580 5.2580 6.8122 6.8122 6.8610 6.8610 7.3955 7.3955 7.9582 7.9582 8.7341 8.7341 9.8160 9.8160 9.9123 9.9123 10.0204 10.0204 10.1706 10.1706 10.2549 10.2549 11.2926 11.2926 11.7751 11.7751 12.2681 12.2681 13.3740 13.3740 14.6098 14.6098 k =-0.2323 0.4254 0.4847 ( 2658 PWs) bands (ev): -29.1020 -29.1020 -10.4566 -10.4566 -10.1066 -10.1066 -10.0144 -10.0144 -0.3855 -0.3855 0.7972 0.7972 5.2717 5.2717 6.7822 6.7822 6.8724 6.8724 7.3874 7.3874 7.9715 7.9715 8.7087 8.7087 9.7700 9.7700 9.9588 9.9588 10.0468 10.0468 10.1771 10.1771 10.2616 10.2616 11.2568 11.2568 11.7578 11.7578 12.2819 12.2819 13.3127 13.3127 14.6522 14.6522 k =-0.2261 0.4142 0.4719 ( 2654 PWs) bands (ev): -29.1021 -29.1021 -10.4559 -10.4559 -10.1060 -10.1060 -10.0144 -10.0144 -0.4227 -0.4227 0.8342 0.8342 5.2880 5.2880 6.7513 6.7513 6.8867 6.8867 7.3801 7.3801 7.9848 7.9848 8.6814 8.6814 9.7235 9.7235 10.0048 10.0048 10.0766 10.0766 10.1863 10.1863 10.2705 10.2705 11.2232 11.2232 11.7414 11.7414 12.2971 12.2971 13.2524 13.2524 14.6935 14.6935 k =-0.2200 0.4030 0.4591 ( 2654 PWs) bands (ev): -29.1022 -29.1022 -10.4551 -10.4551 -10.1053 -10.1053 -10.0145 -10.0145 -0.4614 -0.4614 0.8700 0.8700 5.3064 5.3064 6.7202 6.7202 6.9039 6.9039 7.3734 7.3734 7.9980 7.9980 8.6523 8.6523 9.6771 9.6771 10.0495 10.0495 10.1093 10.1093 10.1983 10.1983 10.2814 10.2814 11.1920 11.1920 11.7261 11.7261 12.3138 12.3138 13.1932 13.1932 14.7334 14.7334 k =-0.2139 0.3918 0.4464 ( 2646 PWs) bands (ev): -29.1023 -29.1023 -10.4541 -10.4541 -10.1044 -10.1044 -10.0146 -10.0146 -0.5015 -0.5015 0.9044 0.9044 5.3262 5.3262 6.6895 6.6895 6.9240 6.9240 7.3675 7.3675 8.0112 8.0112 8.6217 8.6217 9.6311 9.6311 10.0921 10.0921 10.1451 10.1451 10.2135 10.2135 10.2940 10.2940 11.1631 11.1631 11.7118 11.7118 12.3320 12.3320 13.1351 13.1351 14.7718 14.7718 k =-0.2078 0.3806 0.4336 ( 2642 PWs) bands (ev): -29.1024 -29.1024 -10.4529 -10.4529 -10.1033 -10.1033 -10.0148 -10.0148 -0.5429 -0.5429 0.9375 0.9375 5.3470 5.3470 6.6601 6.6601 6.9471 6.9471 7.3623 7.3623 8.0243 8.0243 8.5899 8.5899 9.5856 9.5856 10.1313 10.1313 10.1837 10.1837 10.2323 10.2323 10.3081 10.3081 11.1367 11.1367 11.6986 11.6986 12.3517 12.3517 13.0782 13.0782 14.8085 14.8085 k =-0.2017 0.3694 0.4209 ( 2642 PWs) bands (ev): -29.1026 -29.1026 -10.4516 -10.4516 -10.1022 -10.1022 -10.0150 -10.0150 -0.5853 -0.5853 0.9692 0.9692 5.3679 5.3679 6.6325 6.6325 6.9730 6.9730 7.3577 7.3577 8.0373 8.0373 8.5572 8.5572 9.5406 9.5406 10.1663 10.1663 10.2240 10.2240 10.2561 10.2561 10.3234 10.3234 11.1129 11.1129 11.6866 11.6866 12.3730 12.3730 13.0226 13.0226 14.8439 14.8439 k =-0.1956 0.3582 0.4081 ( 2644 PWs) bands (ev): -29.1027 -29.1027 -10.4502 -10.4502 -10.1009 -10.1009 -10.0153 -10.0153 -0.6285 -0.6285 0.9993 0.9993 5.3881 5.3881 6.6078 6.6078 7.0019 7.0019 7.3539 7.3539 8.0501 8.0501 8.5237 8.5237 9.4964 9.4964 10.1971 10.1971 10.2639 10.2639 10.2868 10.2868 10.3398 10.3398 11.0918 11.0918 11.6759 11.6759 12.3958 12.3958 12.9683 12.9683 14.8782 14.8782 k =-0.1895 0.3470 0.3954 ( 2648 PWs) bands (ev): -29.1029 -29.1029 -10.4487 -10.4487 -10.0994 -10.0994 -10.0156 -10.0156 -0.6724 -0.6724 1.0279 1.0279 5.4069 5.4069 6.5868 6.5868 7.0336 7.0336 7.3506 7.3506 8.0628 8.0628 8.4898 8.4898 9.4528 9.4528 10.2241 10.2241 10.3008 10.3008 10.3252 10.3252 10.3571 10.3571 11.0733 11.0733 11.6664 11.6664 12.4201 12.4201 12.9153 12.9153 14.9116 14.9116 k =-0.1834 0.3358 0.3826 ( 2648 PWs) bands (ev): -29.1031 -29.1031 -10.4471 -10.4471 -10.0978 -10.0978 -10.0160 -10.0160 -0.7168 -0.7168 1.0550 1.0550 5.4232 5.4232 6.5704 6.5704 7.0681 7.0681 7.3481 7.3481 8.0753 8.0753 8.4556 8.4556 9.4100 9.4100 10.2486 10.2486 10.3360 10.3360 10.3675 10.3675 10.3764 10.3764 11.0576 11.0576 11.6584 11.6584 12.4460 12.4460 12.8638 12.8638 14.9443 14.9444 k =-0.1772 0.3246 0.3699 ( 2656 PWs) bands (ev): -29.1033 -29.1033 -10.4454 -10.4454 -10.0961 -10.0961 -10.0164 -10.0164 -0.7614 -0.7614 1.0804 1.0804 5.4363 5.4363 6.5594 6.5594 7.1052 7.1052 7.3462 7.3462 8.0876 8.0876 8.4213 8.4213 9.3679 9.3679 10.2716 10.2716 10.3688 10.3688 10.3964 10.3964 10.4136 10.4136 11.0446 11.0446 11.6520 11.6520 12.4735 12.4735 12.8137 12.8137 14.9618 14.9626 k =-0.1711 0.3134 0.3571 ( 2662 PWs) bands (ev): -29.1036 -29.1036 -10.4436 -10.4436 -10.0943 -10.0943 -10.0168 -10.0168 -0.8061 -0.8061 1.1043 1.1043 5.4455 5.4455 6.5546 6.5546 7.1449 7.1449 7.3449 7.3449 8.0998 8.0998 8.3871 8.3871 9.3267 9.3267 10.2938 10.2938 10.3954 10.3954 10.4249 10.4249 10.4583 10.4583 11.0345 11.0345 11.6472 11.6472 12.5023 12.5023 12.7651 12.7651 14.8796 14.8796 k =-0.1650 0.3022 0.3444 ( 2666 PWs) bands (ev): -29.1038 -29.1038 -10.4417 -10.4417 -10.0923 -10.0923 -10.0173 -10.0173 -0.8508 -0.8508 1.1266 1.1266 5.4501 5.4501 6.5565 6.5565 7.1870 7.1870 7.3441 7.3441 8.1117 8.1117 8.3532 8.3532 9.2865 9.2865 10.3153 10.3153 10.4158 10.4158 10.4595 10.4595 10.5031 10.5031 11.0272 11.0272 11.6443 11.6443 12.5326 12.5326 12.7181 12.7181 14.7960 14.7961 k =-0.1589 0.2910 0.3316 ( 2662 PWs) bands (ev): -29.1041 -29.1041 -10.4398 -10.4398 -10.0902 -10.0902 -10.0178 -10.0178 -0.8952 -0.8952 1.1474 1.1474 5.4499 5.4499 6.5652 6.5652 7.2314 7.2314 7.3440 7.3440 8.1233 8.1233 8.3198 8.3198 9.2472 9.2472 10.3364 10.3364 10.4338 10.4338 10.4961 10.4961 10.5476 10.5476 11.0229 11.0229 11.6433 11.6433 12.5640 12.5640 12.6731 12.6731 14.7128 14.7128 k =-0.1528 0.2799 0.3189 ( 2658 PWs) bands (ev): -29.1043 -29.1043 -10.4378 -10.4378 -10.0879 -10.0879 -10.0183 -10.0183 -0.9392 -0.9392 1.1667 1.1667 5.4448 5.4448 6.5808 6.5808 7.2777 7.2777 7.3444 7.3444 8.1347 8.1347 8.2870 8.2870 9.2089 9.2089 10.3569 10.3569 10.4506 10.4506 10.5332 10.5332 10.5916 10.5916 11.0212 11.0212 11.6446 11.6446 12.5939 12.5939 12.6326 12.6326 14.6304 14.6304 k =-0.1467 0.2687 0.3061 ( 2654 PWs) bands (ev): -29.1046 -29.1046 -10.4358 -10.4358 -10.0855 -10.0855 -10.0188 -10.0188 -0.9826 -0.9826 1.1844 1.1844 5.4350 5.4350 6.6029 6.6029 7.3258 7.3258 7.3454 7.3454 8.1457 8.1457 8.2549 8.2549 9.1716 9.1716 10.3766 10.3766 10.4668 10.4668 10.5701 10.5701 10.6350 10.6350 11.0222 11.0222 11.6481 11.6481 12.5811 12.5811 12.6377 12.6377 14.5492 14.5492 k =-0.1406 0.2575 0.2933 ( 2646 PWs) bands (ev): -29.1048 -29.1048 -10.4338 -10.4338 -10.0830 -10.0830 -10.0194 -10.0194 -1.0254 -1.0254 1.2007 1.2007 5.4210 5.4210 6.6310 6.6310 7.3465 7.3465 7.3759 7.3759 8.1563 8.1563 8.2237 8.2237 9.1353 9.1353 10.3953 10.3953 10.4826 10.4826 10.6066 10.6066 10.6775 10.6775 11.0257 11.0257 11.6540 11.6540 12.5418 12.5418 12.6721 12.6721 14.4695 14.4695 k =-0.1345 0.2463 0.2806 ( 2650 PWs) bands (ev): -29.1051 -29.1051 -10.4318 -10.4318 -10.0805 -10.0805 -10.0199 -10.0199 -1.0672 -1.0672 1.2156 1.2156 5.4033 5.4033 6.6643 6.6643 7.3483 7.3483 7.4269 7.4269 8.1662 8.1662 8.1939 8.1939 9.1001 9.1001 10.4127 10.4127 10.4978 10.4978 10.6423 10.6423 10.7191 10.7191 11.0314 11.0314 11.6625 11.6625 12.5025 12.5025 12.7092 12.7092 14.3917 14.3917 k =-0.1284 0.2351 0.2678 ( 2648 PWs) bands (ev): -29.1054 -29.1054 -10.4299 -10.4299 -10.0779 -10.0779 -10.0205 -10.0205 -1.1081 -1.1081 1.2292 1.2292 5.3826 5.3826 6.7020 6.7020 7.3505 7.3505 7.4789 7.4789 8.1620 8.1620 8.1789 8.1789 9.0660 9.0660 10.4289 10.4289 10.5127 10.5127 10.6773 10.6773 10.7598 10.7598 11.0392 11.0392 11.6738 11.6738 12.4645 12.4645 12.7478 12.7478 14.3160 14.3160 k =-0.1222 0.2239 0.2551 ( 2644 PWs) bands (ev): -29.1056 -29.1056 -10.4280 -10.4280 -10.0753 -10.0753 -10.0210 -10.0210 -1.1479 -1.1479 1.2414 1.2414 5.3596 5.3596 6.7434 6.7434 7.3531 7.3531 7.5315 7.5315 8.1351 8.1351 8.1875 8.1875 9.0330 9.0330 10.4439 10.4439 10.5271 10.5271 10.7116 10.7116 10.7995 10.7995 11.0487 11.0487 11.6878 11.6878 12.4280 12.4280 12.7877 12.7877 14.2425 14.2425 k =-0.1161 0.2127 0.2423 ( 2632 PWs) bands (ev): -29.1059 -29.1059 -10.4261 -10.4261 -10.0725 -10.0725 -10.0216 -10.0216 -1.1865 -1.1865 1.2525 1.2525 5.3349 5.3349 6.7875 6.7875 7.3559 7.3559 7.5844 7.5844 8.1087 8.1087 8.1967 8.1967 9.0012 9.0012 10.4577 10.4577 10.5408 10.5408 10.7449 10.7449 10.8382 10.8382 11.0600 11.0600 11.7046 11.7046 12.3929 12.3929 12.8286 12.8286 14.1716 14.1716 k =-0.1100 0.2015 0.2296 ( 2636 PWs) bands (ev): -29.1062 -29.1062 -10.4243 -10.4243 -10.0698 -10.0698 -10.0221 -10.0221 -1.2237 -1.2237 1.2624 1.2624 5.3091 5.3091 6.8336 6.8336 7.3591 7.3591 7.6368 7.6368 8.0838 8.0838 8.2055 8.2055 8.9705 8.9705 10.4704 10.4704 10.5536 10.5536 10.7774 10.7774 10.8756 10.8756 11.0724 11.0724 11.7242 11.7242 12.3592 12.3592 12.8703 12.8703 14.1034 14.1034 k =-0.1039 0.1903 0.2168 ( 2636 PWs) bands (ev): -29.1064 -29.1064 -10.4225 -10.4225 -10.0671 -10.0671 -10.0227 -10.0227 -1.2594 -1.2594 1.2713 1.2713 5.2826 5.2826 6.8809 6.8809 7.3624 7.3624 7.6884 7.6884 8.0609 8.0609 8.2140 8.2140 8.9412 8.9412 10.4822 10.4822 10.5654 10.5654 10.8090 10.8090 10.9117 10.9117 11.0858 11.0858 11.7466 11.7466 12.3270 12.3270 12.9128 12.9128 14.0379 14.0379 k =-0.0978 0.1791 0.2041 ( 2628 PWs) bands (ev): -29.1067 -29.1067 -10.4208 -10.4208 -10.0644 -10.0644 -10.0232 -10.0232 -1.2937 -1.2937 1.2791 1.2791 5.2560 5.2560 6.9288 6.9288 7.3661 7.3661 7.7380 7.7380 8.0406 8.0406 8.2221 8.2221 8.9134 8.9134 10.4934 10.4934 10.5760 10.5760 10.8396 10.8396 10.9464 10.9464 11.1000 11.1000 11.7717 11.7717 12.2963 12.2963 12.9559 12.9559 13.9755 13.9755 k =-0.0917 0.1679 0.1913 ( 2624 PWs) bands (ev): -29.1069 -29.1069 -10.4193 -10.4193 -10.0617 -10.0617 -10.0236 -10.0236 -1.3262 -1.3262 1.2860 1.2860 5.2297 5.2297 6.9768 6.9768 7.3699 7.3699 7.7844 7.7844 8.0239 8.0239 8.2297 8.2297 8.8868 8.8868 10.5040 10.5040 10.5854 10.5854 10.8691 10.8691 10.9798 10.9798 11.1147 11.1147 11.7993 11.7993 12.2670 12.2670 12.9993 12.9993 13.9160 13.9160 k =-0.0856 0.1567 0.1786 ( 2622 PWs) bands (ev): -29.1072 -29.1072 -10.4178 -10.4178 -10.0591 -10.0591 -10.0241 -10.0241 -1.3571 -1.3571 1.2921 1.2921 5.2039 5.2039 7.0242 7.0242 7.3737 7.3737 7.8249 7.8249 8.0132 8.0132 8.2369 8.2369 8.8617 8.8617 10.5143 10.5143 10.5935 10.5935 10.8976 10.8976 11.0116 11.0116 11.1297 11.1297 11.8292 11.8292 12.2393 12.2393 13.0428 13.0428 13.8598 13.8598 k =-0.0795 0.1455 0.1658 ( 2624 PWs) bands (ev): -29.1074 -29.1074 -10.4164 -10.4164 -10.0566 -10.0566 -10.0245 -10.0245 -1.3862 -1.3862 1.2974 1.2974 5.1789 5.1789 7.0705 7.0705 7.3776 7.3776 7.8553 7.8553 8.0123 8.0123 8.2436 8.2436 8.8380 8.8380 10.5243 10.5243 10.6002 10.6002 10.9246 10.9246 11.0417 11.0417 11.1449 11.1449 11.8613 11.8613 12.2130 12.2130 13.0861 13.0861 13.8067 13.8067 k =-0.0733 0.1343 0.1530 ( 2624 PWs) bands (ev): -29.1076 -29.1076 -10.4151 -10.4151 -10.0542 -10.0542 -10.0249 -10.0249 -1.4134 -1.4134 1.3020 1.3020 5.1550 5.1550 7.1153 7.1153 7.3814 7.3814 7.8712 7.8712 8.0253 8.0253 8.2499 8.2499 8.8158 8.8158 10.5340 10.5340 10.6058 10.6058 10.9503 10.9503 11.0701 11.0701 11.1601 11.1601 11.8950 11.8950 12.1884 12.1884 13.1289 13.1289 13.7570 13.7570 k =-0.0672 0.1231 0.1403 ( 2619 PWs) bands (ev): -29.1078 -29.1078 -10.4138 -10.4138 -10.0519 -10.0519 -10.0253 -10.0253 -1.4387 -1.4387 1.3060 1.3060 5.1325 5.1325 7.1581 7.1581 7.3852 7.3852 7.8740 7.8740 8.0506 8.0506 8.2557 8.2557 8.7952 8.7952 10.5435 10.5435 10.6103 10.6103 10.9746 10.9746 11.0966 11.0966 11.1752 11.1752 11.9300 11.9300 12.1653 12.1653 13.1710 13.1710 13.7107 13.7107 k =-0.0611 0.1119 0.1275 ( 2619 PWs) bands (ev): -29.1080 -29.1080 -10.4127 -10.4127 -10.0498 -10.0498 -10.0256 -10.0256 -1.4619 -1.4619 1.3093 1.3093 5.1113 5.1113 7.1986 7.1986 7.3888 7.3888 7.8690 7.8690 8.0824 8.0824 8.2610 8.2610 8.7761 8.7761 10.5527 10.5527 10.6137 10.6137 10.9971 10.9971 11.1210 11.1210 11.1900 11.1900 11.9658 11.9658 12.1439 12.1439 13.2119 13.2119 13.6678 13.6678 k =-0.0550 0.1007 0.1148 ( 2615 PWs) bands (ev): -29.1082 -29.1082 -10.4117 -10.4117 -10.0478 -10.0478 -10.0258 -10.0258 -1.4832 -1.4832 1.3122 1.3122 5.0919 5.0919 7.2363 7.2363 7.3923 7.3923 7.8608 7.8608 8.1158 8.1158 8.2659 8.2659 8.7588 8.7588 10.5615 10.5615 10.6163 10.6163 11.0178 11.0178 11.1432 11.1432 11.2043 11.2043 12.0018 12.0018 12.1242 12.1242 13.2511 13.2511 13.6285 13.6285 k =-0.0489 0.0896 0.1020 ( 2623 PWs) bands (ev): -29.1084 -29.1084 -10.4108 -10.4108 -10.0461 -10.0461 -10.0260 -10.0260 -1.5023 -1.5023 1.3146 1.3146 5.0741 5.0741 7.2709 7.2709 7.3956 7.3956 7.8515 7.8515 8.1485 8.1485 8.2702 8.2702 8.7430 8.7430 10.5698 10.5698 10.6181 10.6181 11.0366 11.0366 11.1631 11.1631 11.2181 11.2181 12.0369 12.0369 12.1067 12.1067 13.2883 13.2883 13.5927 13.5927 k =-0.0428 0.0784 0.0893 ( 2627 PWs) bands (ev): -29.1085 -29.1085 -10.4101 -10.4101 -10.0445 -10.0445 -10.0262 -10.0262 -1.5193 -1.5193 1.3166 1.3166 5.0582 5.0582 7.3022 7.3022 7.3987 7.3987 7.8424 7.8424 8.1789 8.1789 8.2740 8.2740 8.7290 8.7290 10.5776 10.5776 10.6194 10.6194 11.0533 11.0533 11.1805 11.1805 11.2312 11.2312 12.0682 12.0682 12.0936 12.0936 13.3229 13.3229 13.5607 13.5607 k =-0.0367 0.0672 0.0765 ( 2631 PWs) bands (ev): -29.1087 -29.1087 -10.4094 -10.4094 -10.0432 -10.0432 -10.0263 -10.0263 -1.5340 -1.5340 1.3183 1.3183 5.0442 5.0442 7.3298 7.3298 7.4014 7.4014 7.8341 7.8341 8.2062 8.2062 8.2774 8.2774 8.7167 8.7167 10.5847 10.5847 10.6202 10.6202 11.0681 11.0681 11.1955 11.1955 11.2433 11.2433 12.0716 12.0716 12.1083 12.1083 13.3545 13.3545 13.5325 13.5325 k =-0.0306 0.0560 0.0638 ( 2631 PWs) bands (ev): -29.1088 -29.1088 -10.4088 -10.4088 -10.0421 -10.0421 -10.0263 -10.0263 -1.5466 -1.5466 1.3196 1.3196 5.0323 5.0323 7.3537 7.3537 7.4038 7.4038 7.8267 7.8267 8.2300 8.2300 8.2803 8.2803 8.7063 8.7063 10.5910 10.5910 10.6207 10.6207 11.0806 11.0806 11.2080 11.2080 11.2543 11.2543 12.0606 12.0606 12.1364 12.1364 13.3823 13.3823 13.5083 13.5083 k =-0.0244 0.0448 0.0510 ( 2633 PWs) bands (ev): -29.1089 -29.1089 -10.4084 -10.4084 -10.0412 -10.0412 -10.0263 -10.0263 -1.5569 -1.5569 1.3206 1.3206 5.0225 5.0225 7.3733 7.3733 7.4059 7.4059 7.8204 7.8204 8.2498 8.2498 8.2827 8.2827 8.6978 8.6978 10.5963 10.5963 10.6210 10.6210 11.0910 11.0910 11.2181 11.2181 11.2638 11.2638 12.0506 12.0506 12.1618 12.1618 13.4059 13.4059 13.4882 13.4882 k =-0.0183 0.0336 0.0383 ( 2633 PWs) bands (ev): -29.1090 -29.1090 -10.4080 -10.4080 -10.0405 -10.0405 -10.0263 -10.0263 -1.5650 -1.5650 1.3214 1.3214 5.0148 5.0148 7.3887 7.3887 7.4077 7.4077 7.8155 7.8155 8.2652 8.2652 8.2847 8.2847 8.6910 8.6910 10.6006 10.6006 10.6211 10.6211 11.0991 11.0991 11.2259 11.2259 11.2715 11.2715 12.0428 12.0428 12.1828 12.1828 13.4247 13.4247 13.4725 13.4725 k =-0.0122 0.0224 0.0255 ( 2637 PWs) bands (ev): -29.1090 -29.1090 -10.4077 -10.4077 -10.0400 -10.0400 -10.0263 -10.0263 -1.5707 -1.5707 1.3219 1.3219 5.0093 5.0093 7.3996 7.3996 7.4092 7.4092 7.8120 7.8120 8.2760 8.2760 8.2866 8.2866 8.6861 8.6861 10.6037 10.6037 10.6212 10.6212 11.1048 11.1048 11.2312 11.2312 11.2771 11.2771 12.0370 12.0370 12.1985 12.1985 13.4379 13.4379 13.4618 13.4618 k =-0.0061 0.0112 0.0128 ( 2637 PWs) bands (ev): -29.1090 -29.1090 -10.4076 -10.4076 -10.0397 -10.0397 -10.0262 -10.0262 -1.5742 -1.5742 1.3222 1.3222 5.0060 5.0060 7.4053 7.4053 7.4110 7.4110 7.8099 7.8099 8.2816 8.2816 8.2887 8.2887 8.6832 8.6832 10.6056 10.6056 10.6212 10.6212 11.1083 11.1083 11.2345 11.2345 11.2806 11.2806 12.0335 12.0335 12.2082 12.2082 13.4441 13.4441 13.4571 13.4571 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -29.1090 -29.1090 -10.4075 -10.4075 -10.0396 -10.0396 -10.0262 -10.0262 -1.5754 -1.5754 1.3223 1.3223 5.0049 5.0049 7.4067 7.4067 7.4120 7.4120 7.8092 7.8092 8.2830 8.2830 8.2898 8.2898 8.6823 8.6823 10.6063 10.6063 10.6212 10.6212 11.1095 11.1095 11.2356 11.2356 11.2818 11.2818 12.0323 12.0323 12.2115 12.2115 13.4449 13.4449 13.4569 13.4569 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -29.1090 -29.1090 -10.4075 -10.4075 -10.0396 -10.0396 -10.0262 -10.0262 -1.5754 -1.5754 1.3223 1.3223 5.0049 5.0049 7.4067 7.4067 7.4120 7.4120 7.8092 7.8092 8.2830 8.2830 8.2898 8.2898 8.6823 8.6823 10.6063 10.6063 10.6212 10.6212 11.1095 11.1095 11.2356 11.2356 11.2818 11.2818 12.0323 12.0323 12.2115 12.2115 13.4449 13.4449 13.4569 13.4569 k = 0.0156 0.0085-0.0000 ( 2637 PWs) bands (ev): -29.1090 -29.1090 -10.4075 -10.4075 -10.0396 -10.0396 -10.0263 -10.0263 -1.5741 -1.5741 1.3191 1.3191 5.0079 5.0079 7.4070 7.4070 7.4123 7.4123 7.8090 7.8090 8.2823 8.2823 8.2891 8.2891 8.6823 8.6823 10.6070 10.6070 10.6180 10.6180 11.1100 11.1100 11.2360 11.2360 11.2821 11.2821 12.0323 12.0323 12.2154 12.2154 13.4469 13.4469 13.4589 13.4589 k = 0.0312 0.0171-0.0000 ( 2633 PWs) bands (ev): -29.1090 -29.1090 -10.4076 -10.4076 -10.0396 -10.0396 -10.0263 -10.0263 -1.5705 -1.5705 1.3094 1.3094 5.0170 5.0170 7.4078 7.4078 7.4131 7.4131 7.8087 7.8087 8.2803 8.2803 8.2871 8.2871 8.6825 8.6825 10.6085 10.6085 10.6095 10.6095 11.1114 11.1114 11.2370 11.2370 11.2832 11.2832 12.0323 12.0323 12.2270 12.2270 13.4530 13.4530 13.4650 13.4650 k = 0.0469 0.0256-0.0000 ( 2641 PWs) bands (ev): -29.1090 -29.1090 -10.4076 -10.4076 -10.0397 -10.0397 -10.0265 -10.0265 -1.5643 -1.5643 1.2935 1.2935 5.0318 5.0318 7.4090 7.4090 7.4143 7.4143 7.8081 7.8081 8.2770 8.2770 8.2837 8.2837 8.6828 8.6828 10.5931 10.5931 10.6135 10.6135 11.1136 11.1136 11.2386 11.2386 11.2850 11.2850 12.0323 12.0323 12.2459 12.2459 13.4630 13.4630 13.4750 13.4750 k = 0.0625 0.0341-0.0000 ( 2625 PWs) bands (ev): -29.1090 -29.1090 -10.4076 -10.4076 -10.0396 -10.0396 -10.0266 -10.0266 -1.5557 -1.5557 1.2714 1.2714 5.0522 5.0522 7.4109 7.4109 7.4161 7.4161 7.8075 7.8075 8.2725 8.2725 8.2791 8.2791 8.6835 8.6835 10.5725 10.5725 10.6190 10.6190 11.1165 11.1165 11.2412 11.2412 11.2877 11.2877 12.0323 12.0323 12.2719 12.2719 13.4771 13.4771 13.4891 13.4891 k = 0.0781 0.0427-0.0000 ( 2621 PWs) bands (ev): -29.1090 -29.1090 -10.4077 -10.4077 -10.0396 -10.0396 -10.0268 -10.0268 -1.5447 -1.5447 1.2436 1.2436 5.0777 5.0777 7.4134 7.4134 7.4184 7.4184 7.8071 7.8071 8.2667 8.2667 8.2732 8.2732 8.6841 8.6841 10.5474 10.5474 10.6262 10.6262 11.1196 11.1196 11.2442 11.2442 11.2909 11.2909 12.0323 12.0323 12.3041 12.3041 13.4950 13.4950 13.5071 13.5071 k = 0.0938 0.0512-0.0000 ( 2633 PWs) bands (ev): -29.1090 -29.1090 -10.4079 -10.4079 -10.0396 -10.0396 -10.0272 -10.0272 -1.5313 -1.5313 1.2103 1.2103 5.1078 5.1078 7.4162 7.4162 7.4211 7.4211 7.8069 7.8069 8.2597 8.2597 8.2660 8.2660 8.6848 8.6848 10.5186 10.5186 10.6350 10.6350 11.1229 11.1229 11.2478 11.2478 11.2946 11.2946 12.0322 12.0322 12.3419 12.3419 13.5168 13.5168 13.5288 13.5288 k = 0.1094 0.0597-0.0000 ( 2633 PWs) bands (ev): -29.1090 -29.1090 -10.4080 -10.4080 -10.0396 -10.0396 -10.0275 -10.0275 -1.5155 -1.5155 1.1720 1.1720 5.1419 5.1419 7.4197 7.4197 7.4245 7.4245 7.8072 7.8072 8.2515 8.2515 8.2577 8.2577 8.6856 8.6856 10.4870 10.4870 10.6455 10.6455 11.1261 11.1261 11.2519 11.2519 11.2989 11.2989 12.0322 12.0322 12.3846 12.3846 13.5423 13.5423 13.5543 13.5543 k = 0.1250 0.0682-0.0000 ( 2633 PWs) bands (ev): -29.1090 -29.1090 -10.4081 -10.4081 -10.0396 -10.0396 -10.0279 -10.0279 -1.4973 -1.4973 1.1290 1.1290 5.1793 5.1793 7.4237 7.4237 7.4283 7.4283 7.8083 7.8083 8.2422 8.2422 8.2482 8.2482 8.6865 8.6865 10.4533 10.4533 10.6577 10.6577 11.1293 11.1293 11.2566 11.2566 11.3037 11.3037 12.0322 12.0322 12.4316 12.4316 13.5714 13.5714 13.5834 13.5834 k = 0.1406 0.0768-0.0000 ( 2629 PWs) bands (ev): -29.1090 -29.1090 -10.4083 -10.4083 -10.0395 -10.0395 -10.0283 -10.0283 -1.4767 -1.4767 1.0819 1.0819 5.2196 5.2196 7.4282 7.4282 7.4327 7.4327 7.8105 7.8105 8.2319 8.2319 8.2377 8.2377 8.6875 8.6875 10.4181 10.4181 10.6717 10.6717 11.1322 11.1322 11.2619 11.2619 11.3091 11.3091 12.0323 12.0323 12.4820 12.4820 13.6040 13.6040 13.6161 13.6161 k = 0.1562 0.0853-0.0000 ( 2633 PWs) bands (ev): -29.1090 -29.1090 -10.4085 -10.4085 -10.0395 -10.0395 -10.0288 -10.0288 -1.4539 -1.4539 1.0309 1.0309 5.2618 5.2618 7.4333 7.4333 7.4375 7.4375 7.8139 7.8139 8.2207 8.2207 8.2262 8.2262 8.6885 8.6885 10.3819 10.3819 10.6875 10.6875 11.1349 11.1349 11.2676 11.2676 11.3148 11.3148 12.0323 12.0323 12.5351 12.5351 13.6399 13.6399 13.6520 13.6520 k = 0.1719 0.0938-0.0000 ( 2633 PWs) bands (ev): -29.1090 -29.1090 -10.4087 -10.4087 -10.0395 -10.0395 -10.0293 -10.0293 -1.4287 -1.4287 0.9766 0.9766 5.3054 5.3054 7.4388 7.4388 7.4429 7.4429 7.8190 7.8190 8.2086 8.2086 8.2139 8.2139 8.6896 8.6896 10.3453 10.3453 10.7053 10.7053 11.1374 11.1374 11.2735 11.2735 11.3209 11.3209 12.0323 12.0323 12.5905 12.5905 13.6791 13.6791 13.6911 13.6911 k = 0.1875 0.1024-0.0000 ( 2640 PWs) bands (ev): -29.1090 -29.1090 -10.4089 -10.4089 -10.0396 -10.0396 -10.0298 -10.0298 -1.4012 -1.4012 0.9193 0.9193 5.3496 5.3496 7.4447 7.4447 7.4486 7.4486 7.8258 7.8258 8.1957 8.1957 8.2007 8.2007 8.6908 8.6908 10.3086 10.3086 10.7252 10.7252 11.1397 11.1397 11.2800 11.2800 11.3275 11.3275 12.0322 12.0322 12.6472 12.6472 13.7210 13.7210 13.7330 13.7330 k = 0.2031 0.1109-0.0000 ( 2640 PWs) bands (ev): -29.1090 -29.1090 -10.4091 -10.4091 -10.0396 -10.0396 -10.0303 -10.0303 -1.3715 -1.3715 0.8595 0.8595 5.3939 5.3939 7.4512 7.4512 7.4548 7.4548 7.8347 7.8347 8.1821 8.1821 8.1868 8.1868 8.6921 8.6921 10.2722 10.2722 10.7471 10.7471 11.1418 11.1418 11.2869 11.2869 11.3345 11.3345 12.0322 12.0322 12.7049 12.7049 13.7657 13.7657 13.7777 13.7777 k = 0.2188 0.1194-0.0000 ( 2640 PWs) bands (ev): -29.1090 -29.1090 -10.4093 -10.4093 -10.0395 -10.0395 -10.0308 -10.0308 -1.3397 -1.3397 0.7975 0.7975 5.4375 5.4375 7.4580 7.4580 7.4614 7.4614 7.8458 7.8458 8.1679 8.1679 8.1723 8.1723 8.6934 8.6934 10.2365 10.2365 10.7713 10.7713 11.1437 11.1437 11.2940 11.2940 11.3417 11.3417 12.0322 12.0322 12.7629 12.7629 13.8129 13.8129 13.8249 13.8249 k = 0.2344 0.1280-0.0000 ( 2644 PWs) bands (ev): -29.1090 -29.1090 -10.4095 -10.4095 -10.0395 -10.0395 -10.0314 -10.0314 -1.3057 -1.3057 0.7335 0.7335 5.4799 5.4799 7.4652 7.4652 7.4684 7.4684 7.8592 7.8592 8.1532 8.1532 8.1573 8.1573 8.6947 8.6947 10.2016 10.2016 10.7978 10.7978 11.1454 11.1454 11.3014 11.3014 11.3491 11.3491 12.0322 12.0322 12.8208 12.8208 13.8624 13.8624 13.8742 13.8742 k = 0.2500 0.1365-0.0000 ( 2652 PWs) bands (ev): -29.1089 -29.1089 -10.4098 -10.4098 -10.0396 -10.0396 -10.0320 -10.0320 -1.2696 -1.2696 0.6681 0.6681 5.5206 5.5206 7.4728 7.4728 7.4757 7.4757 7.8751 7.8751 8.1382 8.1382 8.1419 8.1419 8.6960 8.6960 10.1678 10.1678 10.8267 10.8267 11.1469 11.1469 11.3087 11.3087 11.3565 11.3565 12.0322 12.0322 12.8780 12.8780 13.9137 13.9137 13.9255 13.9255 k = 0.2656 0.1450-0.0000 ( 2644 PWs) bands (ev): -29.1089 -29.1089 -10.4100 -10.4100 -10.0395 -10.0395 -10.0325 -10.0325 -1.2314 -1.2314 0.6014 0.6014 5.5592 5.5592 7.4808 7.4808 7.4835 7.4835 7.8933 7.8933 8.1229 8.1229 8.1262 8.1262 8.6974 8.6974 10.1356 10.1356 10.8582 10.8582 11.1482 11.1482 11.3163 11.3163 11.3641 11.3641 12.0322 12.0322 12.9343 12.9343 13.9667 13.9667 13.9784 13.9784 k = 0.2812 0.1536-0.0000 ( 2644 PWs) bands (ev): -29.1089 -29.1089 -10.4102 -10.4102 -10.0395 -10.0395 -10.0330 -10.0330 -1.1912 -1.1912 0.5337 0.5337 5.5953 5.5953 7.4890 7.4890 7.4915 7.4915 7.9138 7.9138 8.1074 8.1074 8.1103 8.1103 8.6987 8.6987 10.1047 10.1047 10.8923 10.8923 11.1495 11.1495 11.3238 11.3238 11.3718 11.3718 12.0322 12.0322 12.9889 12.9889 14.0208 14.0208 14.0324 14.0324 k = 0.2969 0.1621-0.0000 ( 2644 PWs) bands (ev): -29.1089 -29.1089 -10.4104 -10.4104 -10.0395 -10.0395 -10.0336 -10.0336 -1.1491 -1.1491 0.4653 0.4653 5.6287 5.6287 7.4974 7.4974 7.4997 7.4997 7.9362 7.9362 8.0919 8.0919 8.0945 8.0945 8.7000 8.7000 10.0753 10.0753 10.9291 10.9291 11.1506 11.1506 11.3313 11.3313 11.3793 11.3793 12.0322 12.0322 13.0415 13.0415 14.0757 14.0757 14.0872 14.0872 k = 0.3125 0.1706-0.0000 ( 2644 PWs) bands (ev): -29.1089 -29.1089 -10.4106 -10.4106 -10.0395 -10.0395 -10.0341 -10.0341 -1.1052 -1.1052 0.3964 0.3964 5.6592 5.6592 7.5059 7.5059 7.5082 7.5082 7.9603 7.9603 8.0764 8.0764 8.0787 8.0787 8.7013 8.7013 10.0478 10.0478 10.9685 10.9685 11.1515 11.1515 11.3387 11.3387 11.3867 11.3867 12.0323 12.0323 13.0918 13.0918 14.1310 14.1310 14.1421 14.1421 k = 0.3281 0.1792-0.0000 ( 2644 PWs) bands (ev): -29.1089 -29.1089 -10.4108 -10.4108 -10.0395 -10.0395 -10.0345 -10.0345 -1.0594 -1.0594 0.3272 0.3272 5.6867 5.6867 7.5144 7.5144 7.5167 7.5167 7.9857 7.9857 8.0612 8.0612 8.0632 8.0632 8.7025 8.7025 10.0220 10.0220 11.0109 11.0109 11.1524 11.1524 11.3459 11.3459 11.3939 11.3939 12.0320 12.0320 13.1394 13.1394 14.0647 14.0647 14.1860 14.1860 k = 0.3438 0.1877-0.0000 ( 2644 PWs) bands (ev): -29.1089 -29.1089 -10.4110 -10.4110 -10.0395 -10.0395 -10.0350 -10.0350 -1.0119 -1.0119 0.2579 0.2579 5.7112 5.7112 7.5229 7.5229 7.5254 7.5254 8.0117 8.0117 8.0464 8.0464 8.0481 8.0481 8.7037 8.7037 9.9982 9.9982 11.0555 11.0555 11.1532 11.1532 11.3527 11.3527 11.4008 11.4008 12.0320 12.0320 13.1840 13.1840 13.9141 13.9141 14.2402 14.2407 k = 0.3594 0.1962-0.0000 ( 2636 PWs) bands (ev): -29.1089 -29.1089 -10.4112 -10.4112 -10.0395 -10.0395 -10.0354 -10.0354 -0.9628 -0.9628 0.1889 0.1889 5.7329 5.7329 7.5313 7.5313 7.5340 7.5340 8.0319 8.0319 8.0334 8.0334 8.0382 8.0382 8.7048 8.7048 9.9766 9.9766 11.1024 11.1024 11.1538 11.1538 11.3592 11.3592 11.4072 11.4072 12.0321 12.0321 13.2253 13.2253 13.7676 13.7676 14.2931 14.2933 k = 0.3750 0.2047-0.0000 ( 2624 PWs) bands (ev): -29.1088 -29.1088 -10.4113 -10.4113 -10.0395 -10.0395 -10.0357 -10.0357 -0.9122 -0.9122 0.1202 0.1202 5.7516 5.7516 7.5396 7.5396 7.5425 7.5425 8.0182 8.0182 8.0198 8.0198 8.0637 8.0637 8.7058 8.7058 9.9571 9.9571 11.1509 11.1509 11.1544 11.1544 11.3654 11.3654 11.4132 11.4132 12.0322 12.0322 13.2630 13.2630 13.6267 13.6267 14.3437 14.3437 k = 0.3906 0.2133-0.0000 ( 2616 PWs) bands (ev): -29.1088 -29.1088 -10.4114 -10.4114 -10.0394 -10.0394 -10.0360 -10.0360 -0.8603 -0.8603 0.0521 0.0521 5.7675 5.7675 7.5473 7.5473 7.5506 7.5506 8.0053 8.0053 8.0071 8.0071 8.0883 8.0883 8.7067 8.7067 9.9397 9.9397 11.1550 11.1550 11.2006 11.2006 11.3713 11.3713 11.4189 11.4189 12.0322 12.0322 13.2968 13.2968 13.4934 13.4934 14.3913 14.3913 k = 0.4062 0.2218-0.0000 ( 2620 PWs) bands (ev): -29.1088 -29.1088 -10.4115 -10.4115 -10.0394 -10.0394 -10.0364 -10.0364 -0.8072 -0.8072 -0.0151 -0.0151 5.7809 5.7809 7.5545 7.5545 7.5581 7.5581 7.9934 7.9934 7.9956 7.9956 8.1111 8.1111 8.7075 8.7075 9.9243 9.9243 11.1554 11.1554 11.2500 11.2500 11.3767 11.3767 11.4237 11.4237 12.0323 12.0323 13.3265 13.3265 13.3693 13.3693 14.4351 14.4351 k = 0.4219 0.2303-0.0000 ( 2616 PWs) bands (ev): -29.1088 -29.1088 -10.4116 -10.4116 -10.0394 -10.0394 -10.0367 -10.0367 -0.7534 -0.7534 -0.0810 -0.0810 5.7919 5.7919 7.5611 7.5611 7.5651 7.5651 7.9828 7.9828 7.9853 7.9853 8.1316 8.1316 8.7082 8.7082 9.9114 9.9114 11.1557 11.1557 11.2973 11.2973 11.3822 11.3822 11.4279 11.4279 12.0325 12.0325 13.2568 13.2568 13.3520 13.3520 14.4742 14.4742 k = 0.4375 0.2389-0.0000 ( 2620 PWs) bands (ev): -29.1088 -29.1088 -10.4117 -10.4117 -10.0394 -10.0394 -10.0369 -10.0369 -0.6994 -0.6994 -0.1449 -0.1449 5.8007 5.8007 7.5667 7.5667 7.5710 7.5710 7.9737 7.9737 7.9765 7.9765 8.1492 8.1492 8.7088 8.7088 9.9008 9.9008 11.1560 11.1560 11.3392 11.3392 11.3891 11.3891 11.4314 11.4314 12.0325 12.0325 13.1583 13.1583 13.3730 13.3730 14.5077 14.5077 k = 0.4531 0.2474-0.0000 ( 2628 PWs) bands (ev): -29.1088 -29.1088 -10.4119 -10.4119 -10.0394 -10.0394 -10.0371 -10.0371 -0.6464 -0.6464 -0.2057 -0.2057 5.8073 5.8073 7.5712 7.5712 7.5758 7.5758 7.9664 7.9664 7.9695 7.9695 8.1634 8.1634 8.7092 8.7092 9.8924 9.8924 11.1562 11.1562 11.3676 11.3676 11.4032 11.4032 11.4342 11.4342 12.0326 12.0326 13.0767 13.0767 13.3895 13.3895 14.5347 14.5347 k = 0.4688 0.2559-0.0000 ( 2624 PWs) bands (ev): -29.1088 -29.1088 -10.4119 -10.4119 -10.0394 -10.0394 -10.0372 -10.0372 -0.5967 -0.5967 -0.2609 -0.2609 5.8119 5.8119 7.5746 7.5746 7.5795 7.5795 7.9610 7.9610 7.9643 7.9643 8.1738 8.1738 8.7096 8.7096 9.8864 9.8864 11.1564 11.1564 11.3785 11.3785 11.4258 11.4258 11.4363 11.4363 12.0327 12.0327 13.0151 13.0151 13.4013 13.4013 14.5547 14.5547 k = 0.4844 0.2645-0.0000 ( 2624 PWs) bands (ev): -29.1088 -29.1088 -10.4119 -10.4119 -10.0394 -10.0394 -10.0373 -10.0373 -0.5568 -0.5568 -0.3042 -0.3042 5.8147 5.8147 7.5767 7.5767 7.5817 7.5817 7.9577 7.9577 7.9611 7.9611 8.1802 8.1802 8.7098 8.7098 9.8829 9.8829 11.1565 11.1565 11.3820 11.3820 11.4375 11.4375 11.4437 11.4437 12.0327 12.0327 12.9767 12.9767 13.4085 13.4085 14.5672 14.5754 k = 0.5000 0.2730-0.0000 ( 2628 PWs) bands (ev): -29.1088 -29.1088 -10.4120 -10.4120 -10.0394 -10.0394 -10.0374 -10.0374 -0.5399 -0.5399 -0.3222 -0.3222 5.8156 5.8156 7.5774 7.5774 7.5825 7.5825 7.9565 7.9565 7.9601 7.9601 8.1822 8.1822 8.7098 8.7098 9.8817 9.8817 11.1565 11.1565 11.3829 11.3829 11.4379 11.4379 11.4501 11.4501 12.0327 12.0327 12.9636 12.9636 13.4109 13.4109 14.5712 14.5805 k = 0.5000 0.2730-0.0000 ( 2628 PWs) bands (ev): -29.1088 -29.1088 -10.4120 -10.4120 -10.0394 -10.0394 -10.0374 -10.0374 -0.5399 -0.5399 -0.3222 -0.3222 5.8156 5.8156 7.5774 7.5774 7.5825 7.5825 7.9565 7.9565 7.9601 7.9601 8.1822 8.1822 8.7098 8.7098 9.8817 9.8817 11.1565 11.1565 11.3829 11.3829 11.4379 11.4379 11.4501 11.4501 12.0327 12.0327 12.9636 12.9636 13.4109 13.4109 14.5713 14.5800 k = 0.4939 0.2841 0.0127 ( 2620 PWs) bands (ev): -29.1088 -29.1088 -10.4120 -10.4120 -10.0395 -10.0395 -10.0373 -10.0373 -0.5390 -0.5390 -0.3216 -0.3216 5.8159 5.8159 7.5765 7.5765 7.5819 7.5819 7.9536 7.9536 7.9584 7.9584 8.1841 8.1841 8.7106 8.7106 9.8835 9.8835 11.1553 11.1553 11.3515 11.3515 11.4159 11.4159 11.5017 11.5017 12.0337 12.0337 12.9629 12.9629 13.4133 13.4133 14.5686 14.5747 k = 0.4878 0.2953 0.0254 ( 2616 PWs) bands (ev): -29.1088 -29.1088 -10.4121 -10.4121 -10.0398 -10.0398 -10.0373 -10.0373 -0.5361 -0.5361 -0.3200 -0.3200 5.8169 5.8169 7.5720 7.5720 7.5818 7.5818 7.9422 7.9422 7.9558 7.9558 8.1894 8.1894 8.7126 8.7126 9.8888 9.8888 11.1513 11.1513 11.2915 11.2915 11.4076 11.4076 11.5640 11.5640 12.0368 12.0368 12.9606 12.9606 13.4205 13.4205 14.5567 14.5591 k = 0.4818 0.3064 0.0381 ( 2616 PWs) bands (ev): -29.1087 -29.1087 -10.4123 -10.4123 -10.0403 -10.0403 -10.0373 -10.0373 -0.5314 -0.5314 -0.3172 -0.3172 5.8185 5.8185 7.5635 7.5635 7.5829 7.5829 7.9229 7.9229 7.9523 7.9523 8.1979 8.1979 8.7161 8.7161 9.8973 9.8973 11.1438 11.1438 11.2287 11.2287 11.3992 11.3992 11.6264 11.6264 12.0414 12.0414 12.9567 12.9567 13.4323 13.4323 14.5356 14.5356 k = 0.4757 0.3175 0.0507 ( 2616 PWs) bands (ev): -29.1086 -29.1086 -10.4126 -10.4126 -10.0411 -10.0411 -10.0371 -10.0371 -0.5248 -0.5248 -0.3133 -0.3133 5.8207 5.8207 7.5517 7.5517 7.5847 7.5847 7.8964 7.8964 7.9476 7.9476 8.2095 8.2095 8.7210 8.7210 9.9086 9.9086 11.1279 11.1279 11.1717 11.1717 11.3886 11.3886 11.6873 11.6873 12.0477 12.0477 12.9512 12.9512 13.4486 13.4486 14.5067 14.5067 k = 0.4696 0.3287 0.0634 ( 2618 PWs) bands (ev): -29.1085 -29.1085 -10.4130 -10.4130 -10.0421 -10.0421 -10.0369 -10.0369 -0.5163 -0.5163 -0.3084 -0.3084 5.8232 5.8232 7.5369 7.5369 7.5871 7.5871 7.8633 7.8633 7.9417 7.9417 8.2238 8.2238 8.7273 8.7273 9.9224 9.9224 11.0850 11.0850 11.1403 11.1403 11.3755 11.3755 11.7462 11.7462 12.0553 12.0553 12.9439 12.9439 13.4690 13.4690 14.4715 14.4715 k = 0.4635 0.3398 0.0761 ( 2620 PWs) bands (ev): -29.1084 -29.1084 -10.4136 -10.4136 -10.0434 -10.0434 -10.0366 -10.0366 -0.5060 -0.5060 -0.3025 -0.3025 5.8261 5.8261 7.5196 7.5196 7.5901 7.5901 7.8243 7.8243 7.9345 7.9345 8.2405 8.2405 8.7349 8.7349 9.9381 9.9381 11.0263 11.0263 11.1239 11.1239 11.3598 11.3598 11.8027 11.8027 12.0642 12.0642 12.9346 12.9346 13.4935 13.4935 14.4314 14.4314 k = 0.4575 0.3509 0.0888 ( 2622 PWs) bands (ev): -29.1083 -29.1083 -10.4142 -10.4142 -10.0449 -10.0449 -10.0363 -10.0363 -0.4938 -0.4938 -0.2956 -0.2956 5.8291 5.8291 7.5002 7.5002 7.5936 7.5936 7.7802 7.7802 7.9261 7.9261 8.2592 8.2592 8.7440 8.7440 9.9551 9.9551 10.9666 10.9666 11.1084 11.1084 11.3418 11.3418 11.8565 11.8565 12.0742 12.0742 12.9232 12.9232 13.5214 13.5214 14.3879 14.3879 k = 0.4514 0.3621 0.1015 ( 2618 PWs) bands (ev): -29.1082 -29.1082 -10.4148 -10.4148 -10.0466 -10.0466 -10.0358 -10.0358 -0.4798 -0.4798 -0.2878 -0.2878 5.8321 5.8321 7.4791 7.4791 7.5978 7.5978 7.7318 7.7318 7.9165 7.9165 8.2795 8.2795 8.7545 8.7545 9.9728 9.9728 10.9084 10.9084 11.0916 11.0916 11.3215 11.3215 11.9073 11.9073 12.0850 12.0850 12.9093 12.9093 13.5525 13.5525 14.3423 14.3423 k = 0.4453 0.3732 0.1142 ( 2618 PWs) bands (ev): -29.1080 -29.1080 -10.4156 -10.4156 -10.0485 -10.0485 -10.0353 -10.0353 -0.4640 -0.4640 -0.2791 -0.2791 5.8347 5.8347 7.4565 7.4565 7.6023 7.6023 7.6801 7.6801 7.9059 7.9059 8.3014 8.3014 8.7664 8.7664 9.9904 9.9904 10.8527 10.8527 11.0729 11.0729 11.2991 11.2991 11.9549 11.9549 12.0965 12.0965 12.8929 12.8929 13.5862 13.5862 14.2958 14.2958 k = 0.4392 0.3843 0.1268 ( 2618 PWs) bands (ev): -29.1078 -29.1078 -10.4165 -10.4165 -10.0505 -10.0505 -10.0348 -10.0348 -0.4464 -0.4464 -0.2697 -0.2697 5.8368 5.8368 7.4326 7.4326 7.6072 7.6072 7.6261 7.6261 7.8943 7.8943 8.3243 8.3243 8.7797 8.7797 10.0074 10.0074 10.7999 10.7999 11.0524 11.0524 11.2747 11.2747 11.9989 11.9989 12.1087 12.1087 12.8736 12.8736 13.6220 13.6220 14.2498 14.2498 k = 0.4331 0.3955 0.1395 ( 2618 PWs) bands (ev): -29.1076 -29.1076 -10.4175 -10.4175 -10.0528 -10.0528 -10.0342 -10.0342 -0.4271 -0.4271 -0.2596 -0.2596 5.8381 5.8381 7.4077 7.4077 7.5696 7.5696 7.6134 7.6134 7.8816 7.8816 8.3483 8.3483 8.7944 8.7944 10.0231 10.0231 10.7506 10.7506 11.0300 11.0300 11.2483 11.2483 12.0389 12.0389 12.1218 12.1218 12.8512 12.8512 13.6591 13.6591 14.2052 14.2052 k = 0.4271 0.4066 0.1522 ( 2622 PWs) bands (ev): -29.1074 -29.1074 -10.4185 -10.4185 -10.0551 -10.0551 -10.0336 -10.0336 -0.4060 -0.4060 -0.2488 -0.2488 5.8380 5.8380 7.3820 7.3820 7.5131 7.5131 7.6194 7.6194 7.8681 7.8681 8.3730 8.3730 8.8105 8.8105 10.0368 10.0368 10.7051 10.7051 11.0057 11.0057 11.2201 11.2201 12.0735 12.0735 12.1369 12.1369 12.8255 12.8255 13.6968 13.6968 14.1629 14.1629 k = 0.4210 0.4177 0.1649 ( 2628 PWs) bands (ev): -29.1072 -29.1072 -10.4197 -10.4197 -10.0576 -10.0576 -10.0330 -10.0330 -0.3833 -0.3833 -0.2376 -0.2376 5.8363 5.8363 7.3556 7.3556 7.4568 7.4568 7.6259 7.6259 7.8538 7.8538 8.3983 8.3983 8.8280 8.8280 10.0479 10.0479 10.6636 10.6636 10.9797 10.9797 11.1901 11.1901 12.1012 12.1012 12.1552 12.1552 12.7962 12.7962 13.7341 13.7341 14.1239 14.1239 k = 0.4149 0.4288 0.1776 ( 2632 PWs) bands (ev): -29.1070 -29.1070 -10.4210 -10.4210 -10.0601 -10.0601 -10.0323 -10.0323 -0.3589 -0.3589 -0.2260 -0.2260 5.8326 5.8326 7.3287 7.3287 7.4016 7.4016 7.6329 7.6329 7.8388 7.8388 8.4241 8.4241 8.8470 8.8470 10.0559 10.0559 10.6263 10.6263 10.9520 10.9520 11.1585 11.1585 12.1213 12.1213 12.1772 12.1772 12.7635 12.7635 13.7699 13.7699 14.0887 14.0887 k = 0.4088 0.4400 0.1903 ( 2628 PWs) bands (ev): -29.1068 -29.1068 -10.4223 -10.4223 -10.0627 -10.0627 -10.0315 -10.0315 -0.3330 -0.3330 -0.2141 -0.2141 5.8265 5.8265 7.3014 7.3014 7.3485 7.3485 7.6403 7.6403 7.8231 7.8231 8.4502 8.4502 8.8674 8.8674 10.0603 10.0603 10.5936 10.5936 10.9228 10.9228 11.1253 11.1253 12.1355 12.1355 12.2007 12.2007 12.7271 12.7271 13.8025 13.8025 14.0578 14.0578 k = 0.4027 0.4511 0.2029 ( 2636 PWs) bands (ev): -29.1065 -29.1065 -10.4237 -10.4237 -10.0654 -10.0654 -10.0308 -10.0308 -0.3054 -0.3054 -0.2020 -0.2020 5.8174 5.8174 7.2736 7.2736 7.2985 7.2985 7.6481 7.6481 7.8069 7.8069 8.4766 8.4766 8.8890 8.8890 10.0609 10.0609 10.5652 10.5652 10.8920 10.8920 11.0904 11.0904 12.1462 12.1462 12.2230 12.2230 12.6872 12.6872 13.8301 13.8301 14.0315 14.0315 k = 0.3967 0.4622 0.2156 ( 2638 PWs) bands (ev): -29.1063 -29.1063 -10.4252 -10.4252 -10.0681 -10.0681 -10.0300 -10.0300 -0.2764 -0.2764 -0.1899 -0.1899 5.8052 5.8052 7.2438 7.2438 7.2539 7.2539 7.6563 7.6563 7.7901 7.7901 8.5030 8.5030 8.9121 8.9121 10.0577 10.0577 10.5409 10.5409 10.8599 10.8599 11.0541 11.0541 12.1547 12.1547 12.2425 12.2425 12.6440 12.6440 13.8508 13.8508 14.0099 14.0099 k = 0.3906 0.4734 0.2283 ( 2634 PWs) bands (ev): -29.1060 -29.1060 -10.4267 -10.4267 -10.0708 -10.0708 -10.0292 -10.0292 -0.2459 -0.2459 -0.1779 -0.1779 5.7894 5.7894 7.2060 7.2060 7.2215 7.2215 7.6649 7.6649 7.7730 7.7730 8.5294 8.5294 8.9367 8.9367 10.0509 10.0509 10.5203 10.5203 10.8266 10.8266 11.0164 11.0164 12.1616 12.1616 12.2582 12.2582 12.5978 12.5978 13.8633 13.8633 13.9932 13.9932 k = 0.3845 0.4845 0.2410 ( 2638 PWs) bands (ev): -29.1058 -29.1058 -10.4284 -10.4284 -10.0735 -10.0735 -10.0284 -10.0284 -0.2140 -0.2140 -0.1662 -0.1662 5.7701 5.7701 7.1685 7.1685 7.1935 7.1935 7.6737 7.6737 7.7555 7.7555 8.5556 8.5556 8.9625 8.9625 10.0411 10.0411 10.5027 10.5027 10.7921 10.7921 10.9773 10.9773 12.1671 12.1671 12.2694 12.2694 12.5487 12.5487 13.8675 13.8675 13.9810 13.9810 k = 0.3784 0.4956 0.2537 ( 2640 PWs) bands (ev): -29.1055 -29.1055 -10.4301 -10.4301 -10.0762 -10.0762 -10.0276 -10.0276 -0.1808 -0.1808 -0.1549 -0.1549 5.7470 5.7470 7.1354 7.1354 7.1664 7.1664 7.6830 7.6830 7.7377 7.7377 8.5816 8.5816 8.9898 8.9898 10.0287 10.0287 10.4871 10.4871 10.7569 10.7569 10.9368 10.9368 12.1714 12.1714 12.2757 12.2757 12.4973 12.4973 13.8654 13.8654 13.9735 13.9735 k = 0.3724 0.5068 0.2664 ( 2640 PWs) bands (ev): -29.1052 -29.1052 -10.4318 -10.4318 -10.0788 -10.0788 -10.0267 -10.0267 -0.1464 -0.1464 -0.1442 -0.1442 5.7204 5.7204 7.1071 7.1071 7.1397 7.1397 7.6926 7.6926 7.7198 7.7198 8.6073 8.6073 9.0182 9.0182 10.0145 10.0145 10.4728 10.4728 10.7209 10.7209 10.8952 10.8952 12.1747 12.1747 12.2769 12.2769 12.4438 12.4438 13.8602 13.8602 13.9704 13.9704 k = 0.3663 0.5179 0.2790 ( 2632 PWs) bands (ev): -29.1050 -29.1050 -10.4335 -10.4335 -10.0814 -10.0814 -10.0259 -10.0259 -0.1343 -0.1343 -0.1106 -0.1106 5.6906 5.6906 7.0836 7.0836 7.1136 7.1136 7.7014 7.7014 7.7029 7.7029 8.6324 8.6324 9.0482 9.0482 9.9993 9.9993 10.4590 10.4590 10.6846 10.6846 10.8524 10.8524 12.1769 12.1769 12.2728 12.2728 12.3889 12.3889 13.8554 13.8554 13.9715 13.9715 k = 0.3602 0.5290 0.2917 ( 2632 PWs) bands (ev): -29.1047 -29.1047 -10.4353 -10.4353 -10.0838 -10.0838 -10.0250 -10.0250 -0.1253 -0.1253 -0.0737 -0.0737 5.6579 5.6579 7.0646 7.0646 7.0882 7.0882 7.6837 7.6837 7.7127 7.7127 8.6569 8.6569 9.0793 9.0793 9.9835 9.9835 10.4450 10.4450 10.6481 10.6481 10.8085 10.8085 12.1779 12.1779 12.2634 12.2634 12.3330 12.3330 13.8540 13.8540 13.9764 13.9764 k = 0.3541 0.5402 0.3044 ( 2640 PWs) bands (ev): -29.1044 -29.1044 -10.4372 -10.4372 -10.0863 -10.0863 -10.0242 -10.0242 -0.1173 -0.1173 -0.0358 -0.0358 5.6231 5.6231 7.0492 7.0492 7.0639 7.0639 7.6656 7.6656 7.7232 7.7232 8.6805 8.6805 9.1117 9.1117 9.9677 9.9677 10.4304 10.4304 10.6115 10.6115 10.7635 10.7635 12.1777 12.1777 12.2477 12.2477 12.2783 12.2783 13.8583 13.8583 13.9851 13.9851 k = 0.3480 0.5513 0.3171 ( 2640 PWs) bands (ev): -29.1042 -29.1042 -10.4390 -10.4390 -10.0886 -10.0886 -10.0234 -10.0234 -0.1107 -0.1107 0.0030 0.0030 5.5866 5.5866 7.0345 7.0345 7.0432 7.0432 7.6477 7.6477 7.7339 7.7339 8.7033 8.7033 9.1453 9.1453 9.9524 9.9524 10.4148 10.4148 10.5753 10.5753 10.7177 10.7177 12.1757 12.1757 12.2107 12.2107 12.2414 12.2414 13.8694 13.8694 13.9972 13.9972 k = 0.3420 0.5624 0.3298 ( 2628 PWs) bands (ev): -29.1039 -29.1039 -10.4408 -10.4408 -10.0908 -10.0908 -10.0225 -10.0225 -0.1054 -0.1054 0.0428 0.0428 5.5493 5.5493 7.0139 7.0139 7.0322 7.0322 7.6299 7.6299 7.7450 7.7450 8.7249 8.7249 9.1803 9.1803 9.9380 9.9380 10.3980 10.3980 10.5398 10.5398 10.6711 10.6711 12.1549 12.1549 12.1703 12.1703 12.2224 12.2224 13.8879 13.8879 14.0127 14.0127 k = 0.3359 0.5736 0.3425 ( 2624 PWs) bands (ev): -29.1037 -29.1037 -10.4425 -10.4425 -10.0928 -10.0928 -10.0217 -10.0217 -0.1018 -0.1018 0.0834 0.0834 5.5118 5.5118 6.9921 6.9921 7.0256 7.0256 7.6123 7.6123 7.7562 7.7562 8.7452 8.7452 9.2163 9.2163 9.9247 9.9247 10.3799 10.3799 10.5053 10.5053 10.6238 10.6238 12.0971 12.0971 12.1585 12.1585 12.2089 12.2089 13.9138 13.9138 14.0312 14.0312 k = 0.3298 0.5847 0.3551 ( 2626 PWs) bands (ev): -29.1035 -29.1035 -10.4443 -10.4443 -10.0948 -10.0948 -10.0210 -10.0210 -0.0999 -0.0999 0.1247 0.1247 5.4748 5.4748 6.9710 6.9710 7.0209 7.0209 7.5950 7.5950 7.7676 7.7676 8.7640 8.7640 9.2535 9.2535 9.9127 9.9127 10.3605 10.3605 10.4720 10.4720 10.5758 10.5758 12.0389 12.0389 12.1390 12.1390 12.2013 12.2013 13.9468 13.9468 14.0525 14.0525 k = 0.3237 0.5958 0.3678 ( 2626 PWs) bands (ev): -29.1033 -29.1033 -10.4460 -10.4460 -10.0966 -10.0966 -10.0203 -10.0203 -0.1000 -0.1000 0.1666 0.1666 5.4388 5.4388 6.9511 6.9511 7.0172 7.0172 7.5780 7.5780 7.7793 7.7793 8.7810 8.7810 9.2917 9.2917 9.9022 9.9022 10.3401 10.3401 10.4404 10.4404 10.5273 10.5273 11.9811 11.9811 12.1144 12.1144 12.1978 12.1978 13.9864 13.9864 14.0766 14.0766 k = 0.3177 0.6070 0.3805 ( 2630 PWs) bands (ev): -29.1031 -29.1031 -10.4476 -10.4476 -10.0983 -10.0983 -10.0196 -10.0196 -0.1021 -0.1021 0.2090 0.2090 5.4046 5.4046 6.9325 6.9325 7.0137 7.0137 7.5614 7.5614 7.7912 7.7912 8.7961 8.7961 9.3310 9.3310 9.8935 9.8935 10.3188 10.3188 10.4106 10.4106 10.4784 10.4784 11.9237 11.9237 12.0873 12.0873 12.1964 12.1964 14.0316 14.0316 14.1033 14.1033 k = 0.3116 0.6181 0.3932 ( 2634 PWs) bands (ev): -29.1029 -29.1029 -10.4492 -10.4492 -10.0999 -10.0999 -10.0189 -10.0189 -0.1064 -0.1064 0.2518 0.2518 5.3726 5.3726 6.9152 6.9152 7.0100 7.0100 7.5452 7.5452 7.8032 7.8032 8.8090 8.8090 9.3713 9.3713 9.8868 9.8868 10.2972 10.2972 10.3829 10.3829 10.4293 10.4293 11.8670 11.8670 12.0593 12.0593 12.1961 12.1961 14.0795 14.0795 14.1307 14.1307 k = 0.3055 0.6292 0.4059 ( 2636 PWs) bands (ev): -29.1027 -29.1027 -10.4506 -10.4506 -10.1013 -10.1013 -10.0183 -10.0183 -0.1130 -0.1130 0.2950 0.2950 5.3432 5.3432 6.8994 6.8994 7.0053 7.0053 7.5295 7.5295 7.8154 7.8154 8.8195 8.8195 9.4125 9.4125 9.8822 9.8822 10.2757 10.2757 10.3568 10.3568 10.3806 10.3806 11.8113 11.8113 12.0312 12.0312 12.1968 12.1968 14.0654 14.0654 14.1436 14.1436 k = 0.2994 0.6404 0.4186 ( 2640 PWs) bands (ev): -29.1025 -29.1025 -10.4520 -10.4520 -10.1026 -10.1026 -10.0177 -10.0177 -0.1221 -0.1221 0.3383 0.3383 5.3169 5.3169 6.8853 6.8853 6.9993 6.9993 7.5143 7.5143 7.8278 7.8278 8.8274 8.8274 9.4547 9.4547 9.8798 9.8798 10.2548 10.2548 10.3255 10.3255 10.3394 10.3394 11.7566 11.7566 12.0034 12.0034 12.1982 12.1982 14.0069 14.0069 14.1968 14.1968 k = 0.2933 0.6515 0.4312 ( 2644 PWs) bands (ev): -29.1024 -29.1024 -10.4532 -10.4532 -10.1037 -10.1037 -10.0171 -10.0171 -0.1336 -0.1336 0.3817 0.3817 5.2939 5.2939 6.8729 6.8729 6.9915 6.9915 7.4997 7.4997 7.8404 7.8404 8.8324 8.8324 9.4976 9.4976 9.8797 9.8797 10.2348 10.2348 10.2786 10.2786 10.3164 10.3164 11.7031 11.7031 11.9763 11.9763 12.2006 12.2006 13.9455 13.9455 14.2329 14.2329 k = 0.2873 0.6626 0.4439 ( 2646 PWs) bands (ev): -29.1023 -29.1023 -10.4543 -10.4543 -10.1047 -10.1047 -10.0166 -10.0166 -0.1476 -0.1476 0.4251 0.4251 5.2745 5.2745 6.8625 6.8625 6.9816 6.9816 7.4855 7.4855 7.8531 7.8531 8.8343 8.8343 9.5413 9.5413 9.8821 9.8821 10.2148 10.2148 10.2315 10.2315 10.2983 10.2983 11.6510 11.6510 11.9500 11.9500 12.2037 12.2037 13.8829 13.8829 14.2704 14.2704 k = 0.2873 0.6626 0.4439 ( 2646 PWs) bands (ev): -29.1023 -29.1023 -10.4543 -10.4543 -10.1047 -10.1047 -10.0166 -10.0166 -0.1476 -0.1476 0.4251 0.4251 5.2745 5.2745 6.8625 6.8625 6.9816 6.9816 7.4855 7.4855 7.8531 7.8531 8.8343 8.8343 9.5413 9.5413 9.8821 9.8821 10.2148 10.2148 10.2315 10.2315 10.2983 10.2983 11.6510 11.6510 11.9500 11.9500 12.2037 12.2037 13.8829 13.8829 14.2704 14.2704 k = 0.2704 0.6586 0.4485 ( 2643 PWs) bands (ev): -29.1022 -29.1022 -10.4546 -10.4546 -10.1050 -10.1050 -10.0164 -10.0164 -0.1544 -0.1544 0.4420 0.4420 5.2703 5.2703 6.8355 6.8355 6.9997 6.9997 7.4803 7.4803 7.8581 7.8581 8.8325 8.8325 9.5575 9.5575 9.8844 9.8844 10.2045 10.2045 10.2181 10.2181 10.2934 10.2934 11.6185 11.6185 11.9570 11.9570 12.2049 12.2049 13.8605 13.8605 14.2148 14.2148 k = 0.2535 0.6546 0.4531 ( 2647 PWs) bands (ev): -29.1022 -29.1022 -10.4550 -10.4550 -10.1053 -10.1053 -10.0163 -10.0163 -0.1632 -0.1632 0.4608 0.4608 5.2702 5.2702 6.7830 6.7830 7.0404 7.0404 7.4745 7.4745 7.8638 7.8638 8.8267 8.8267 9.5739 9.5739 9.8886 9.8886 10.1892 10.1892 10.2096 10.2096 10.2908 10.2908 11.5663 11.5663 11.9882 11.9882 12.2056 12.2056 13.8389 13.8389 14.1363 14.1363 k = 0.2366 0.6506 0.4576 ( 2649 PWs) bands (ev): -29.1022 -29.1022 -10.4553 -10.4553 -10.1056 -10.1056 -10.0161 -10.0161 -0.1735 -0.1735 0.4809 0.4809 5.2743 5.2743 6.7223 6.7223 7.0865 7.0865 7.4685 7.4685 7.8700 7.8700 8.8174 8.8174 9.5907 9.5907 9.8943 9.8943 10.1719 10.1719 10.2028 10.2028 10.2912 10.2912 11.5054 11.5054 12.0327 12.0327 12.2059 12.2059 13.8188 13.8188 14.0563 14.0563 k = 0.2197 0.6466 0.4622 ( 2645 PWs) bands (ev): -29.1021 -29.1021 -10.4556 -10.4556 -10.1058 -10.1058 -10.0159 -10.0159 -0.1846 -0.1846 0.5015 0.5015 5.2826 5.2826 6.6578 6.6578 7.1335 7.1335 7.4624 7.4624 7.8765 7.8765 8.8048 8.8048 9.6077 9.6077 9.9014 9.9014 10.1539 10.1539 10.1958 10.1958 10.2950 10.2950 11.4417 11.4417 12.0844 12.0844 12.2059 12.2059 13.8005 13.8005 13.9761 13.9761 k = 0.2028 0.6426 0.4668 ( 2647 PWs) bands (ev): -29.1021 -29.1021 -10.4559 -10.4559 -10.1060 -10.1060 -10.0157 -10.0157 -0.1960 -0.1960 0.5220 0.5220 5.2952 5.2952 6.5912 6.5912 7.1802 7.1802 7.4562 7.4562 7.8832 7.8832 8.7894 8.7894 9.6251 9.6251 9.9096 9.9096 10.1358 10.1358 10.1881 10.1881 10.3023 10.3023 11.3778 11.3778 12.1400 12.1400 12.2059 12.2059 13.7839 13.7839 13.8963 13.8963 k = 0.1859 0.6385 0.4714 ( 2641 PWs) bands (ev): -29.1021 -29.1021 -10.4561 -10.4561 -10.1062 -10.1062 -10.0155 -10.0155 -0.2074 -0.2074 0.5421 0.5421 5.3121 5.3121 6.5230 6.5230 7.2258 7.2258 7.4501 7.4501 7.8899 7.8899 8.7717 8.7717 9.6427 9.6427 9.9184 9.9184 10.1177 10.1177 10.1796 10.1796 10.3132 10.3132 11.3153 11.3153 12.1907 12.1907 12.2135 12.2135 13.7690 13.7690 13.8174 13.8174 k = 0.1690 0.6345 0.4759 ( 2643 PWs) bands (ev): -29.1020 -29.1020 -10.4563 -10.4563 -10.1064 -10.1064 -10.0154 -10.0154 -0.2185 -0.2185 0.5613 0.5613 5.3331 5.3331 6.4539 6.4539 7.2698 7.2698 7.4443 7.4443 7.8964 7.8964 8.7522 8.7522 9.6604 9.6604 9.9276 9.9276 10.0999 10.0999 10.1703 10.1703 10.3273 10.3273 11.2545 11.2545 12.1987 12.1987 12.2655 12.2655 13.7345 13.7345 13.7606 13.7606 k = 0.1521 0.6305 0.4805 ( 2644 PWs) bands (ev): -29.1020 -29.1020 -10.4565 -10.4565 -10.1066 -10.1066 -10.0152 -10.0152 -0.2291 -0.2291 0.5794 0.5794 5.3582 5.3582 6.3844 6.3844 7.3118 7.3118 7.4388 7.4388 7.9026 7.9026 8.7315 8.7315 9.6783 9.6783 9.9367 9.9367 10.0826 10.0826 10.1604 10.1604 10.3443 10.3443 11.1961 11.1961 12.1976 12.1976 12.3283 12.3283 13.6578 13.6578 13.7486 13.7486 k = 0.1352 0.6265 0.4851 ( 2638 PWs) bands (ev): -29.1020 -29.1020 -10.4567 -10.4567 -10.1067 -10.1067 -10.0151 -10.0151 -0.2389 -0.2389 0.5961 0.5961 5.3872 5.3872 6.3148 6.3148 7.3515 7.3515 7.4337 7.4337 7.9085 7.9085 8.7104 8.7104 9.6962 9.6962 9.9453 9.9453 10.0663 10.0663 10.1501 10.1501 10.3639 10.3639 11.1403 11.1403 12.1956 12.1956 12.3932 12.3932 13.5803 13.5803 13.7400 13.7400 k = 0.1183 0.6225 0.4897 ( 2641 PWs) bands (ev): -29.1020 -29.1020 -10.4569 -10.4569 -10.1068 -10.1068 -10.0150 -10.0150 -0.2478 -0.2478 0.6112 0.6112 5.4201 5.4201 6.2456 6.2456 7.3883 7.3883 7.4291 7.4291 7.9139 7.9139 8.6893 8.6893 9.7139 9.7139 9.9526 9.9526 10.0517 10.0517 10.1394 10.1394 10.3855 10.3855 11.0874 11.0874 12.1933 12.1933 12.4593 12.4593 13.5034 13.5034 13.7333 13.7333 k = 0.1014 0.6185 0.4942 ( 2636 PWs) bands (ev): -29.1020 -29.1020 -10.4570 -10.4570 -10.1069 -10.1069 -10.0148 -10.0148 -0.2557 -0.2557 0.6246 0.6246 5.4565 5.4565 6.1772 6.1772 7.4216 7.4216 7.4252 7.4252 7.9187 7.9187 8.6691 8.6691 9.7313 9.7313 9.9575 9.9575 10.0400 10.0400 10.1285 10.1285 10.4086 10.4086 11.0379 11.0379 12.1909 12.1909 12.5266 12.5266 13.4272 13.4272 13.7282 13.7282 k = 0.0845 0.6144 0.4988 ( 2640 PWs) bands (ev): -29.1019 -29.1019 -10.4571 -10.4571 -10.1071 -10.1071 -10.0148 -10.0148 -0.2626 -0.2626 0.6361 0.6361 5.4961 5.4961 6.1102 6.1102 7.4214 7.4214 7.4515 7.4515 7.9229 7.9229 8.6503 8.6503 9.7482 9.7482 9.9583 9.9583 10.0329 10.0329 10.1174 10.1174 10.4325 10.4325 10.9921 10.9921 12.1886 12.1886 12.5944 12.5944 13.3520 13.3520 13.7244 13.7244 k = 0.0676 0.6104 0.5034 ( 2642 PWs) bands (ev): -29.1019 -29.1019 -10.4572 -10.4572 -10.1071 -10.1071 -10.0147 -10.0147 -0.2683 -0.2683 0.6456 0.6456 5.5383 5.5383 6.0455 6.0455 7.4184 7.4184 7.4768 7.4768 7.9264 7.9264 8.6337 8.6337 9.7641 9.7641 9.9542 9.9542 10.0317 10.0317 10.1063 10.1063 10.4560 10.4560 10.9508 10.9508 12.1865 12.1865 12.6624 12.6624 13.2782 13.2782 13.7216 13.7216 k = 0.0507 0.6064 0.5080 ( 2642 PWs) bands (ev): -29.1019 -29.1019 -10.4573 -10.4573 -10.1072 -10.1072 -10.0146 -10.0146 -0.2727 -0.2727 0.6531 0.6531 5.5820 5.5820 5.9841 5.9841 7.4161 7.4161 7.4971 7.4971 7.9292 7.9292 8.6200 8.6200 9.7785 9.7785 9.9467 9.9467 10.0355 10.0355 10.0954 10.0954 10.4779 10.4779 10.9154 10.9154 12.1848 12.1848 12.7298 12.7298 13.2064 13.2064 13.7197 13.7197 k = 0.0338 0.6024 0.5125 ( 2644 PWs) bands (ev): -29.1019 -29.1019 -10.4574 -10.4574 -10.1072 -10.1072 -10.0146 -10.0146 -0.2759 -0.2759 0.6585 0.6585 5.6248 5.6248 5.9285 5.9285 7.4144 7.4144 7.5121 7.5121 7.9312 7.9312 8.6097 8.6097 9.7905 9.7905 9.9384 9.9384 10.0421 10.0421 10.0847 10.0847 10.4962 10.4962 10.8875 10.8875 12.1835 12.1835 12.7946 12.7946 13.1385 13.1385 13.7185 13.7185 k = 0.0169 0.5984 0.5171 ( 2643 PWs) bands (ev): -29.1019 -29.1019 -10.4574 -10.4574 -10.1073 -10.1073 -10.0146 -10.0146 -0.2779 -0.2779 0.6617 0.6617 5.6609 5.6609 5.8847 5.8847 7.4134 7.4134 7.5213 7.5213 7.9325 7.9325 8.6033 8.6033 9.7987 9.7987 9.9321 9.9321 10.0500 10.0500 10.0749 10.0749 10.5087 10.5087 10.8693 10.8693 12.1827 12.1827 12.8507 12.8507 13.0806 13.0806 13.7179 13.7179 k = 0.0000 0.5944 0.5217 ( 2644 PWs) bands (ev): -29.1019 -29.1019 -10.4574 -10.4574 -10.1073 -10.1073 -10.0145 -10.0145 -0.2785 -0.2785 0.6628 0.6628 5.6767 5.6767 5.8664 5.8664 7.4131 7.4131 7.5244 7.5244 7.9329 7.9329 8.6012 8.6012 9.8016 9.8016 9.9297 9.9297 10.0548 10.0548 10.0694 10.0694 10.5132 10.5132 10.8630 10.8630 12.1824 12.1824 12.8772 12.8772 13.0535 13.0535 13.7176 13.7176 k = 0.0000 0.5944 0.5217 ( 2644 PWs) bands (ev): -29.1019 -29.1019 -10.4574 -10.4574 -10.1073 -10.1073 -10.0145 -10.0145 -0.2785 -0.2785 0.6628 0.6628 5.6767 5.6767 5.8664 5.8664 7.4131 7.4131 7.5244 7.5244 7.9329 7.9329 8.6012 8.6012 9.8016 9.8016 9.9297 9.9297 10.0548 10.0548 10.0694 10.0694 10.5132 10.5132 10.8630 10.8630 12.1824 12.1824 12.8772 12.8772 13.0535 13.0535 13.7176 13.7176 k = 0.0061 0.5832 0.5344 ( 2642 PWs) bands (ev): -29.1019 -29.1019 -10.4574 -10.4574 -10.1073 -10.1073 -10.0146 -10.0146 -0.2782 -0.2782 0.6636 0.6636 5.6770 5.6770 5.8664 5.8664 7.4043 7.4043 7.5323 7.5323 7.9320 7.9320 8.6018 8.6018 9.7987 9.7987 9.9229 9.9229 10.0587 10.0587 10.0754 10.0754 10.5115 10.5115 10.8633 10.8633 12.1785 12.1785 12.8776 12.8776 13.0531 13.0531 13.7065 13.7065 k = 0.0122 0.5720 0.5471 ( 2640 PWs) bands (ev): -29.1019 -29.1019 -10.4574 -10.4574 -10.1074 -10.1074 -10.0148 -10.0148 -0.2770 -0.2770 0.6660 0.6660 5.6779 5.6779 5.8664 5.8664 7.3831 7.3831 7.5514 7.5514 7.9292 7.9292 8.6037 8.6037 9.7904 9.7904 9.9057 9.9057 10.0688 10.0688 10.0916 10.0916 10.5066 10.5066 10.8642 10.8642 12.1671 12.1671 12.8786 12.8786 13.0521 13.0521 13.6744 13.6744 k = 0.0183 0.5609 0.5599 ( 2640 PWs) bands (ev): -29.1018 -29.1018 -10.4575 -10.4575 -10.1075 -10.1075 -10.0151 -10.0151 -0.2751 -0.2751 0.6700 0.6700 5.6794 5.6794 5.8663 5.8663 7.3559 7.3559 7.5749 7.5749 7.9247 7.9247 8.6067 8.6067 9.7779 9.7779 9.8827 9.8827 10.0836 10.0836 10.1135 10.1135 10.4984 10.4984 10.8657 10.8657 12.1487 12.1487 12.8796 12.8796 13.0502 13.0502 13.6248 13.6248 k = 0.0244 0.5497 0.5726 ( 2636 PWs) bands (ev): -29.1018 -29.1018 -10.4575 -10.4575 -10.1077 -10.1077 -10.0155 -10.0155 -0.2725 -0.2725 0.6756 0.6756 5.6814 5.6814 5.8662 5.8662 7.3260 7.3260 7.5997 7.5997 7.9185 7.9185 8.6110 8.6110 9.7623 9.7623 9.8569 9.8569 10.1021 10.1021 10.1382 10.1382 10.4871 10.4871 10.8679 10.8679 12.1243 12.1243 12.8798 12.8798 13.0475 13.0475 13.5620 13.5620 k = 0.0305 0.5385 0.5853 ( 2640 PWs) bands (ev): -29.1017 -29.1017 -10.4576 -10.4576 -10.1080 -10.1080 -10.0160 -10.0160 -0.2692 -0.2692 0.6827 0.6827 5.6839 5.6839 5.8659 5.8659 7.2948 7.2948 7.6244 7.6244 7.9106 7.9106 8.6163 8.6163 9.7448 9.7448 9.8299 9.8299 10.1229 10.1229 10.1638 10.1638 10.4728 10.4728 10.8705 10.8705 12.0947 12.0947 12.8784 12.8784 13.0436 13.0436 13.4902 13.4902 k = 0.0366 0.5274 0.5980 ( 2642 PWs) bands (ev): -29.1016 -29.1016 -10.4577 -10.4577 -10.1083 -10.1083 -10.0166 -10.0166 -0.2651 -0.2651 0.6914 0.6914 5.6868 5.6868 5.8654 5.8654 7.2631 7.2631 7.6484 7.6484 7.9013 7.9013 8.6227 8.6227 9.7262 9.7262 9.8025 9.8025 10.1453 10.1453 10.1897 10.1897 10.4558 10.4558 10.8736 10.8736 12.0611 12.0611 12.8745 12.8745 13.0382 13.0382 13.4129 13.4129 k = 0.0427 0.5162 0.6107 ( 2642 PWs) bands (ev): -29.1014 -29.1014 -10.4578 -10.4578 -10.1087 -10.1087 -10.0173 -10.0173 -0.2603 -0.2603 0.7016 0.7016 5.6900 5.6900 5.8646 5.8646 7.2314 7.2314 7.6715 7.6715 7.8905 7.8905 8.6300 8.6300 9.7071 9.7071 9.7752 9.7752 10.1687 10.1687 10.2151 10.2151 10.4363 10.4363 10.8772 10.8772 12.0243 12.0243 12.8676 12.8676 13.0308 13.0308 13.3335 13.3335 k = 0.0488 0.5050 0.6235 ( 2642 PWs) bands (ev): -29.1013 -29.1013 -10.4579 -10.4579 -10.1092 -10.1092 -10.0180 -10.0180 -0.2549 -0.2549 0.7132 0.7132 5.6933 5.6933 5.8633 5.8633 7.2000 7.2000 7.6932 7.6932 7.8786 7.8786 8.6382 8.6382 9.6879 9.6879 9.7484 9.7484 10.1922 10.1922 10.2398 10.2398 10.4148 10.4148 10.8812 10.8812 11.9852 11.9852 12.8571 12.8571 13.0202 13.0202 13.2548 13.2548 k = 0.0549 0.4939 0.6362 ( 2642 PWs) bands (ev): -29.1012 -29.1012 -10.4581 -10.4581 -10.1097 -10.1097 -10.0188 -10.0188 -0.2488 -0.2488 0.7263 0.7263 5.6968 5.6968 5.8615 5.8615 7.1694 7.1694 7.7136 7.7136 7.8656 7.8656 8.6471 8.6471 9.6690 9.6690 9.7223 9.7223 10.2152 10.2152 10.2635 10.2635 10.3918 10.3918 10.8856 10.8856 11.9444 11.9444 12.8430 12.8430 13.0043 13.0043 13.1805 13.1805 k = 0.0610 0.4827 0.6489 ( 2646 PWs) bands (ev): -29.1010 -29.1010 -10.4583 -10.4583 -10.1104 -10.1104 -10.0197 -10.0197 -0.2421 -0.2421 0.7407 0.7407 5.7001 5.7001 5.8590 5.8590 7.1397 7.1397 7.7324 7.7324 7.8518 7.8518 8.6566 8.6566 9.6505 9.6505 9.6972 9.6972 10.2363 10.2363 10.2859 10.2859 10.3688 10.3688 10.8902 10.8902 11.9024 11.9024 12.8250 12.8250 12.9782 12.9782 13.1163 13.1163 k = 0.0671 0.4715 0.6616 ( 2650 PWs) bands (ev): -29.1008 -29.1008 -10.4585 -10.4585 -10.1111 -10.1111 -10.0206 -10.0206 -0.2348 -0.2348 0.7565 0.7565 5.7033 5.7033 5.8556 5.8556 7.1113 7.1113 7.7497 7.7497 7.8374 7.8374 8.6666 8.6666 9.6326 9.6326 9.6733 9.6733 10.2524 10.2524 10.3068 10.3068 10.3488 10.3488 10.8951 10.8951 11.8596 11.8596 12.8031 12.8031 12.9362 12.9362 13.0691 13.0691 k = 0.0732 0.4604 0.6744 ( 2648 PWs) bands (ev): -29.1006 -29.1006 -10.4588 -10.4588 -10.1119 -10.1119 -10.0214 -10.0214 -0.2270 -0.2270 0.7736 0.7736 5.7061 5.7061 5.8512 5.8512 7.0845 7.0845 7.7653 7.7653 7.8226 7.8226 8.6768 8.6768 9.6156 9.6156 9.6508 9.6508 10.2561 10.2561 10.3255 10.3255 10.3401 10.3401 10.9002 10.9002 11.8163 11.8163 12.7772 12.7772 12.8806 12.8806 13.0375 13.0375 k = 0.0793 0.4492 0.6871 ( 2642 PWs) bands (ev): -29.1004 -29.1004 -10.4590 -10.4590 -10.1127 -10.1127 -10.0223 -10.0223 -0.2186 -0.2186 0.7918 0.7918 5.7083 5.7083 5.8457 5.8457 7.0596 7.0596 7.7791 7.7791 7.8078 7.8078 8.6871 8.6871 9.5993 9.5993 9.6299 9.6299 10.2420 10.2420 10.3408 10.3408 10.3493 10.3493 10.9055 10.9055 11.7729 11.7729 12.7463 12.7463 12.8210 12.8210 13.0135 13.0135 k = 0.0854 0.4380 0.6998 ( 2642 PWs) bands (ev): -29.1002 -29.1002 -10.4593 -10.4593 -10.1137 -10.1137 -10.0231 -10.0231 -0.2098 -0.2098 0.8112 0.8112 5.7099 5.7099 5.8390 5.8390 7.0367 7.0367 7.7888 7.7888 7.7955 7.7955 8.6972 8.6972 9.5839 9.5839 9.6108 9.6108 10.2168 10.2168 10.3562 10.3562 10.3659 10.3659 10.9108 10.9108 11.7294 11.7294 12.7076 12.7076 12.7664 12.7664 12.9916 12.9916 k = 0.0915 0.4269 0.7125 ( 2646 PWs) bands (ev): -29.0999 -29.0999 -10.4597 -10.4597 -10.1148 -10.1148 -10.0239 -10.0239 -0.2006 -0.2006 0.8316 0.8316 5.7105 5.7105 5.8308 5.8308 7.0161 7.0161 7.7774 7.7774 7.8030 7.8030 8.7069 8.7069 9.5694 9.5694 9.5936 9.5936 10.1869 10.1869 10.3715 10.3715 10.3839 10.3839 10.9161 10.9161 11.6859 11.6859 12.6593 12.6593 12.7218 12.7218 12.9691 12.9691 k = 0.0976 0.4157 0.7253 ( 2646 PWs) bands (ev): -29.0997 -29.0997 -10.4601 -10.4601 -10.1159 -10.1159 -10.0247 -10.0247 -0.1910 -0.1910 0.8530 0.8530 5.7102 5.7102 5.8211 5.8211 6.9981 6.9981 7.7636 7.7636 7.8119 7.8119 8.7161 8.7161 9.5557 9.5557 9.5784 9.5784 10.1551 10.1551 10.3850 10.3850 10.4028 10.4028 10.9214 10.9214 11.6425 11.6425 12.6058 12.6058 12.6844 12.6844 12.9451 12.9451 k = 0.1037 0.4045 0.7380 ( 2644 PWs) bands (ev): -29.0995 -29.0995 -10.4605 -10.4605 -10.1171 -10.1171 -10.0254 -10.0254 -0.1810 -0.1810 0.8753 0.8753 5.7087 5.7087 5.8099 5.8099 6.9827 6.9827 7.7505 7.7505 7.8193 7.8193 8.7245 8.7245 9.5430 9.5430 9.5656 9.5656 10.1223 10.1223 10.3963 10.3963 10.4217 10.4217 10.9266 10.9266 11.5993 11.5993 12.5525 12.5525 12.6501 12.6501 12.9188 12.9188 k = 0.1098 0.3934 0.7507 ( 2642 PWs) bands (ev): -29.0992 -29.0992 -10.4610 -10.4610 -10.1184 -10.1184 -10.0260 -10.0260 -0.1708 -0.1708 0.8983 0.8983 5.7059 5.7059 5.7972 5.7972 6.9700 6.9700 7.7384 7.7384 7.8252 7.8252 8.7318 8.7318 9.5312 9.5312 9.5552 9.5552 10.0892 10.0892 10.4057 10.4057 10.4401 10.4401 10.9316 10.9316 11.5564 11.5564 12.5016 12.5016 12.6171 12.6171 12.8900 12.8900 k = 0.1159 0.3822 0.7634 ( 2642 PWs) bands (ev): -29.0990 -29.0990 -10.4615 -10.4615 -10.1197 -10.1197 -10.0266 -10.0266 -0.1604 -0.1604 0.9220 0.9220 5.7016 5.7016 5.7829 5.7829 6.9601 6.9601 7.7276 7.7276 7.8297 7.8297 8.7380 8.7380 9.5202 9.5202 9.5472 9.5472 10.0561 10.0561 10.4135 10.4135 10.4577 10.4577 10.9363 10.9363 11.5137 11.5137 12.4540 12.4540 12.5853 12.5853 12.8586 12.8586 k = 0.1220 0.3710 0.7762 ( 2646 PWs) bands (ev): -29.0987 -29.0987 -10.4621 -10.4621 -10.1211 -10.1211 -10.0271 -10.0271 -0.1498 -0.1498 0.9463 0.9463 5.6959 5.6959 5.7672 5.7672 6.9531 6.9531 7.7181 7.7181 7.8328 7.8328 8.7428 8.7428 9.5101 9.5101 9.5415 9.5415 10.0233 10.0233 10.4199 10.4199 10.4742 10.4742 10.9407 10.9407 11.4713 11.4713 12.4100 12.4100 12.5545 12.5545 12.8246 12.8246 k = 0.1280 0.3599 0.7889 ( 2642 PWs) bands (ev): -29.0984 -29.0984 -10.4626 -10.4626 -10.1225 -10.1225 -10.0276 -10.0276 -0.1391 -0.1391 0.9709 0.9709 5.6887 5.6887 5.7502 5.7502 6.9487 6.9487 7.7102 7.7102 7.8346 7.8346 8.7463 8.7463 9.5009 9.5009 9.5383 9.5383 9.9910 9.9910 10.4253 10.4253 10.4896 10.4896 10.9448 10.9448 11.4293 11.4293 12.3696 12.3696 12.5250 12.5250 12.7881 12.7881 k = 0.1341 0.3487 0.8016 ( 2642 PWs) bands (ev): -29.0982 -29.0982 -10.4633 -10.4633 -10.1239 -10.1239 -10.0279 -10.0279 -0.1284 -0.1284 0.9958 0.9958 5.6799 5.6799 5.7320 5.7320 6.9470 6.9470 7.7040 7.7040 7.8352 7.8352 8.7483 8.7483 9.4923 9.4923 9.5374 9.5374 9.9595 9.9595 10.4297 10.4297 10.5038 10.5038 10.9484 10.9484 11.3878 11.3878 12.3325 12.3325 12.4971 12.4971 12.7494 12.7494 k = 0.1402 0.3375 0.8143 ( 2642 PWs) bands (ev): -29.0979 -29.0979 -10.4639 -10.4639 -10.1253 -10.1253 -10.0282 -10.0282 -0.1177 -0.1177 1.0209 1.0209 5.6696 5.6696 5.7129 5.7129 6.9477 6.9477 7.6995 7.6995 7.8346 7.8346 8.7487 8.7487 9.4845 9.4845 9.5387 9.5387 9.9288 9.9288 10.4337 10.4337 10.5166 10.5166 10.9515 10.9515 11.3469 11.3469 12.2987 12.2987 12.4708 12.4708 12.7088 12.7088 k = 0.1463 0.3264 0.8271 ( 2646 PWs) bands (ev): -29.0977 -29.0977 -10.4646 -10.4646 -10.1268 -10.1268 -10.0285 -10.0285 -0.1071 -0.1071 1.0460 1.0460 5.6579 5.6579 5.6930 5.6930 6.9507 6.9507 7.6967 7.6967 7.8330 7.8330 8.7477 8.7477 9.4772 9.4772 9.5419 9.5419 9.8992 9.8992 10.4374 10.4374 10.5283 10.5283 10.9539 10.9539 11.3066 11.3066 12.2675 12.2675 12.4464 12.4464 12.6668 12.6668 k = 0.1524 0.3152 0.8398 ( 2644 PWs) bands (ev): -29.0974 -29.0974 -10.4653 -10.4653 -10.1282 -10.1282 -10.0287 -10.0287 -0.0966 -0.0966 1.0710 1.0710 5.6449 5.6449 5.6726 5.6726 6.9557 6.9557 7.6956 7.6956 7.8305 7.8305 8.7455 8.7455 9.4705 9.4705 9.5467 9.5467 9.8708 9.8708 10.4412 10.4412 10.5387 10.5387 10.9557 10.9557 11.2673 11.2673 12.2387 12.2387 12.4238 12.4238 12.6241 12.6241 k = 0.1585 0.3040 0.8525 ( 2644 PWs) bands (ev): -29.0972 -29.0972 -10.4660 -10.4660 -10.1296 -10.1296 -10.0288 -10.0288 -0.0864 -0.0864 1.0956 1.0956 5.6308 5.6308 5.6519 5.6519 6.9625 6.9625 7.6962 7.6962 7.8272 7.8272 8.7420 8.7420 9.4644 9.4644 9.5529 9.5529 9.8437 9.8437 10.4455 10.4455 10.5478 10.5478 10.9568 10.9568 11.2291 11.2291 12.2117 12.2117 12.4032 12.4032 12.5814 12.5814 k = 0.1646 0.2928 0.8652 ( 2644 PWs) bands (ev): -29.0970 -29.0970 -10.4667 -10.4667 -10.1310 -10.1310 -10.0289 -10.0289 -0.0765 -0.0765 1.1197 1.1197 5.6157 5.6157 5.6313 5.6313 6.9708 6.9708 7.6983 7.6983 7.8233 7.8233 8.7375 8.7375 9.4586 9.4586 9.5601 9.5601 9.8180 9.8180 10.4505 10.4505 10.5558 10.5558 10.9571 10.9571 11.1921 11.1921 12.1858 12.1858 12.3846 12.3846 12.5394 12.5394 k = 0.1707 0.2817 0.8780 ( 2642 PWs) bands (ev): -29.0968 -29.0968 -10.4674 -10.4674 -10.1323 -10.1323 -10.0289 -10.0289 -0.0669 -0.0669 1.1432 1.1432 5.5999 5.5999 5.6109 5.6109 6.9804 6.9804 7.7017 7.7017 7.8187 7.8187 8.7321 8.7321 9.4534 9.4534 9.5680 9.5680 9.7937 9.7937 10.4564 10.4564 10.5627 10.5627 10.9567 10.9567 11.1566 11.1566 12.1606 12.1606 12.3679 12.3679 12.4989 12.4989 k = 0.1768 0.2705 0.8907 ( 2640 PWs) bands (ev): -29.0965 -29.0965 -10.4681 -10.4681 -10.1335 -10.1335 -10.0289 -10.0289 -0.0577 -0.0577 1.1659 1.1659 5.5837 5.5837 5.5911 5.5911 6.9909 6.9909 7.7063 7.7063 7.8138 7.8138 8.7262 8.7262 9.4485 9.4485 9.5763 9.5763 9.7710 9.7710 10.4635 10.4635 10.5684 10.5684 10.9554 10.9554 11.1228 11.1228 12.1354 12.1354 12.3531 12.3531 12.4610 12.4610 k = 0.1829 0.2593 0.9034 ( 2638 PWs) bands (ev): -29.0963 -29.0963 -10.4687 -10.4687 -10.1347 -10.1347 -10.0289 -10.0289 -0.0490 -0.0490 1.1876 1.1876 5.5671 5.5671 5.5721 5.5721 7.0021 7.0021 7.7118 7.7118 7.8085 7.8085 8.7198 8.7198 9.4440 9.4440 9.5845 9.5845 9.7499 9.7499 10.4719 10.4719 10.5733 10.5733 10.9533 10.9533 11.0910 11.0910 12.1096 12.1096 12.3400 12.3400 12.4264 12.4264 k = 0.1890 0.2482 0.9161 ( 2636 PWs) bands (ev): -29.0962 -29.0962 -10.4694 -10.4694 -10.1358 -10.1358 -10.0288 -10.0288 -0.0408 -0.0408 1.2082 1.2082 5.5505 5.5505 5.5543 5.5543 7.0136 7.0136 7.7181 7.7181 7.8030 7.8030 8.7132 8.7132 9.4398 9.4398 9.5926 9.5926 9.7305 9.7305 10.4816 10.4816 10.5771 10.5771 10.9504 10.9504 11.0613 11.0613 12.0830 12.0830 12.3286 12.3286 12.3957 12.3957 k = 0.1951 0.2370 0.9288 ( 2636 PWs) bands (ev): -29.0960 -29.0960 -10.4700 -10.4700 -10.1368 -10.1368 -10.0288 -10.0288 -0.0332 -0.0332 1.2274 1.2274 5.5342 5.5342 5.5377 5.5377 7.0252 7.0252 7.7248 7.7248 7.7975 7.7975 8.7065 8.7065 9.4360 9.4360 9.6001 9.6001 9.7128 9.7128 10.4925 10.4925 10.5802 10.5802 10.9466 10.9466 11.0339 11.0339 12.0556 12.0556 12.3188 12.3188 12.3693 12.3693 k = 0.2012 0.2258 0.9416 ( 2638 PWs) bands (ev): -29.0958 -29.0958 -10.4706 -10.4706 -10.1378 -10.1378 -10.0287 -10.0287 -0.0263 -0.0263 1.2451 1.2451 5.5187 5.5187 5.5223 5.5223 7.0366 7.0366 7.7317 7.7317 7.7921 7.7921 8.6999 8.6999 9.4325 9.4325 9.6069 9.6069 9.6970 9.6970 10.5045 10.5045 10.5825 10.5825 10.9421 10.9421 11.0091 11.0091 12.0278 12.0278 12.3103 12.3103 12.3473 12.3473 k = 0.2073 0.2147 0.9543 ( 2638 PWs) bands (ev): -29.0957 -29.0957 -10.4711 -10.4711 -10.1386 -10.1386 -10.0286 -10.0286 -0.0200 -0.0200 1.2611 1.2611 5.5044 5.5044 5.5081 5.5081 7.0474 7.0474 7.7386 7.7386 7.7869 7.7869 8.6937 8.6937 9.4294 9.4294 9.6129 9.6129 9.6830 9.6830 10.5172 10.5172 10.5843 10.5843 10.9370 10.9370 10.9870 10.9870 12.0003 12.0003 12.3031 12.3031 12.3293 12.3293 k = 0.2134 0.2035 0.9670 ( 2634 PWs) bands (ev): -29.0956 -29.0956 -10.4716 -10.4716 -10.1393 -10.1393 -10.0285 -10.0285 -0.0145 -0.0145 1.2754 1.2754 5.4917 5.4917 5.4954 5.4954 7.0575 7.0575 7.7451 7.7451 7.7820 7.7820 8.6880 8.6880 9.4267 9.4267 9.6179 9.6179 9.6710 9.6710 10.5302 10.5302 10.5855 10.5855 10.9313 10.9313 10.9678 10.9678 11.9739 11.9739 12.2973 12.2973 12.3152 12.3152 k = 0.2195 0.1923 0.9797 ( 2634 PWs) bands (ev): -29.0955 -29.0955 -10.4720 -10.4720 -10.1399 -10.1399 -10.0285 -10.0285 -0.0097 -0.0097 1.2877 1.2877 5.4806 5.4806 5.4842 5.4842 7.0665 7.0665 7.7512 7.7512 7.7777 7.7777 8.6828 8.6828 9.4243 9.4243 9.6218 9.6218 9.6612 9.6612 10.5431 10.5431 10.5863 10.5863 10.9254 10.9254 10.9514 10.9514 11.9497 11.9497 12.2924 12.2924 12.3041 12.3041 k = 0.2256 0.1812 0.9925 ( 2632 PWs) bands (ev): -29.0954 -29.0954 -10.4723 -10.4723 -10.1404 -10.1404 -10.0284 -10.0284 -0.0058 -0.0058 1.2979 1.2979 5.4714 5.4714 5.4748 5.4748 7.0742 7.0742 7.7564 7.7564 7.7739 7.7739 8.6785 8.6785 9.4224 9.4224 9.6243 9.6243 9.6537 9.6537 10.5550 10.5550 10.5868 10.5868 10.9197 10.9197 10.9380 10.9380 11.9284 11.9284 12.2885 12.2885 12.2959 12.2959 k = 0.2317 0.1700 1.0052 ( 2630 PWs) bands (ev): -29.0953 -29.0953 -10.4726 -10.4726 -10.1408 -10.1408 -10.0283 -10.0283 -0.0027 -0.0027 1.3060 1.3060 5.4640 5.4640 5.4674 5.4674 7.0805 7.0805 7.7607 7.7607 7.7708 7.7708 8.6750 8.6750 9.4209 9.4209 9.6254 9.6254 9.6487 9.6487 10.5653 10.5653 10.5871 10.5871 10.9147 10.9147 10.9274 10.9274 11.9111 11.9111 12.2854 12.2854 12.2900 12.2900 k = 0.2378 0.1588 1.0179 ( 2626 PWs) bands (ev): -29.0953 -29.0953 -10.4728 -10.4728 -10.1411 -10.1411 -10.0283 -10.0283 -0.0005 -0.0005 1.3119 1.3119 5.4587 5.4587 5.4620 5.4620 7.0851 7.0851 7.7638 7.7638 7.7686 7.7686 8.6724 8.6724 9.4198 9.4198 9.6253 9.6253 9.6461 9.6461 10.5734 10.5734 10.5872 10.5872 10.9110 10.9110 10.9196 10.9196 11.8982 11.8982 12.2830 12.2830 12.2863 12.2863 k = 0.2439 0.1477 1.0306 ( 2626 PWs) bands (ev): -29.0952 -29.0952 -10.4729 -10.4729 -10.1413 -10.1413 -10.0283 -10.0283 0.0008 0.0008 1.3154 1.3154 5.4555 5.4555 5.4587 5.4587 7.0879 7.0879 7.7656 7.7656 7.7674 7.7674 8.6708 8.6708 9.4192 9.4192 9.6247 9.6247 9.6450 9.6450 10.5786 10.5786 10.5872 10.5872 10.9090 10.9090 10.9145 10.9145 11.8902 11.8902 12.2813 12.2813 12.2844 12.2844 k = 0.2500 0.1365 1.0434 ( 2620 PWs) bands (ev): -29.0952 -29.0952 -10.4729 -10.4729 -10.1413 -10.1413 -10.0282 -10.0282 0.0013 0.0013 1.3166 1.3166 5.4544 5.4544 5.4577 5.4577 7.0888 7.0888 7.7659 7.7659 7.7672 7.7672 8.6703 8.6703 9.4190 9.4190 9.6244 9.6244 9.6447 9.6447 10.5804 10.5804 10.5872 10.5872 10.9085 10.9085 10.9126 10.9126 11.8875 11.8875 12.2807 12.2807 12.2839 12.2839 k = 0.2500 0.1365 1.0434 ( 2620 PWs) bands (ev): -29.0952 -29.0952 -10.4729 -10.4729 -10.1413 -10.1413 -10.0282 -10.0282 0.0013 0.0013 1.3166 1.3166 5.4544 5.4544 5.4577 5.4577 7.0888 7.0888 7.7659 7.7659 7.7672 7.7672 8.6703 8.6703 9.4190 9.4190 9.6244 9.6244 9.6447 9.6447 10.5804 10.5804 10.5872 10.5872 10.9085 10.9085 10.9126 10.9126 11.8875 11.8875 12.2807 12.2807 12.2839 12.2839 k = 0.2639 0.1441 1.0347 ( 2626 PWs) bands (ev): -29.0952 -29.0952 -10.4729 -10.4729 -10.1413 -10.1413 -10.0283 -10.0283 0.0012 0.0012 1.3163 1.3163 5.4492 5.4492 5.4635 5.4635 7.0879 7.0879 7.7389 7.7389 7.7944 7.7944 8.6723 8.6723 9.4179 9.4179 9.6195 9.6195 9.6495 9.6495 10.5747 10.5747 10.5925 10.5925 10.9079 10.9079 10.9138 10.9138 11.8881 11.8881 12.2757 12.2757 12.2890 12.2890 k = 0.2778 0.1517 1.0261 ( 2626 PWs) bands (ev): -29.0952 -29.0952 -10.4729 -10.4729 -10.1413 -10.1413 -10.0283 -10.0283 0.0009 0.0009 1.3155 1.3155 5.4425 5.4425 5.4723 5.4723 7.0852 7.0852 7.7121 7.7121 7.8216 7.8216 8.6780 8.6780 9.4149 9.4149 9.6094 9.6094 9.6592 9.6592 10.5671 10.5671 10.5992 10.5992 10.9070 10.9070 10.9167 10.9167 11.8897 11.8897 12.2703 12.2703 12.2949 12.2949 k = 0.2917 0.1592 1.0174 ( 2630 PWs) bands (ev): -29.0952 -29.0952 -10.4729 -10.4729 -10.1412 -10.1412 -10.0283 -10.0283 0.0005 0.0005 1.3140 1.3140 5.4365 5.4365 5.4820 5.4820 7.0806 7.0806 7.6858 7.6858 7.8484 7.8484 8.6875 8.6875 9.4099 9.4099 9.5985 9.5985 9.6694 9.6694 10.5599 10.5599 10.6050 10.6050 10.9059 10.9059 10.9215 10.9215 11.8920 11.8920 12.2649 12.2649 12.3014 12.3014 k = 0.3056 0.1668 1.0088 ( 2629 PWs) bands (ev): -29.0953 -29.0953 -10.4728 -10.4728 -10.1411 -10.1411 -10.0283 -10.0283 0.0001 0.0001 1.3116 1.3116 5.4315 5.4315 5.4925 5.4925 7.0741 7.0741 7.6601 7.6601 7.8747 7.8747 8.7005 8.7005 9.4030 9.4030 9.5878 9.5878 9.6791 9.6791 10.5535 10.5535 10.6094 10.6094 10.9048 10.9048 10.9283 10.9283 11.8944 11.8944 12.2594 12.2594 12.3088 12.3088 k = 0.3194 0.1744 1.0002 ( 2626 PWs) bands (ev): -29.0953 -29.0953 -10.4727 -10.4727 -10.1410 -10.1410 -10.0283 -10.0283 -0.0004 -0.0004 1.3083 1.3083 5.4274 5.4274 5.5041 5.5041 7.0657 7.0657 7.6353 7.6353 7.9004 7.9004 8.7168 8.7168 9.3942 9.3942 9.5774 9.5774 9.6879 9.6879 10.5482 10.5482 10.6123 10.6123 10.9036 10.9036 10.9372 10.9372 11.8967 11.8967 12.2540 12.2540 12.3170 12.3170 k = 0.3333 0.1820 0.9915 ( 2626 PWs) bands (ev): -29.0953 -29.0953 -10.4726 -10.4726 -10.1409 -10.1409 -10.0283 -10.0283 -0.0007 -0.0007 1.3040 1.3040 5.4242 5.4242 5.5167 5.5167 7.0557 7.0557 7.6116 7.6116 7.9251 7.9251 8.7362 8.7362 9.3834 9.3834 9.5675 9.5675 9.6955 9.6955 10.5443 10.5443 10.6136 10.6136 10.9025 10.9025 10.9485 10.9485 11.8987 11.8987 12.2486 12.2486 12.3263 12.3263 k = 0.3472 0.1896 0.9829 ( 2628 PWs) bands (ev): -29.0953 -29.0953 -10.4725 -10.4725 -10.1407 -10.1407 -10.0284 -10.0284 -0.0009 -0.0009 1.2985 1.2985 5.4220 5.4220 5.5303 5.5303 7.0441 7.0441 7.5890 7.5890 7.9486 7.9486 8.7583 8.7583 9.3706 9.3706 9.5583 9.5583 9.7020 9.7020 10.5420 10.5420 10.6133 10.6133 10.9013 10.9013 10.9619 10.9619 11.8999 11.8999 12.2434 12.2434 12.3368 12.3368 k = 0.3611 0.1972 0.9742 ( 2626 PWs) bands (ev): -29.0954 -29.0954 -10.4723 -10.4723 -10.1405 -10.1405 -10.0284 -10.0284 -0.0010 -0.0010 1.2920 1.2920 5.4208 5.4208 5.5451 5.5451 7.0312 7.0312 7.5679 7.5679 7.9708 7.9708 8.7828 8.7828 9.3558 9.3558 9.5498 9.5498 9.7071 9.7071 10.5415 10.5415 10.6114 10.6114 10.9001 10.9001 10.9776 10.9776 11.9004 11.9004 12.2383 12.2383 12.3485 12.3485 k = 0.3750 0.2047 0.9656 ( 2630 PWs) bands (ev): -29.0954 -29.0954 -10.4722 -10.4722 -10.1403 -10.1403 -10.0285 -10.0285 -0.0009 -0.0009 1.2842 1.2842 5.4206 5.4206 5.5610 5.5610 7.0170 7.0170 7.5481 7.5481 7.9914 7.9914 8.8094 8.8094 9.3391 9.3391 9.5423 9.5423 9.7108 9.7108 10.5426 10.5426 10.6082 10.6082 10.8989 10.8989 10.9952 10.9952 11.9000 11.9000 12.2336 12.2336 12.3614 12.3614 k = 0.3889 0.2123 0.9570 ( 2638 PWs) bands (ev): -29.0954 -29.0954 -10.4721 -10.4721 -10.1400 -10.1400 -10.0286 -10.0286 -0.0006 -0.0006 1.2752 1.2752 5.4216 5.4216 5.5779 5.5779 7.0020 7.0020 7.5300 7.5300 8.0102 8.0102 8.8378 8.8378 9.3205 9.3205 9.5358 9.5358 9.7131 9.7131 10.5457 10.5457 10.6039 10.6039 10.8976 10.8976 11.0145 11.0145 11.8987 11.8987 12.2290 12.2290 12.3755 12.3755 k = 0.4028 0.2199 0.9483 ( 2640 PWs) bands (ev): -29.0955 -29.0955 -10.4719 -10.4719 -10.1398 -10.1398 -10.0286 -10.0286 -0.0000 -0.0000 1.2650 1.2650 5.4235 5.4235 5.5957 5.5957 6.9863 6.9863 7.5137 7.5137 8.0270 8.0270 8.8676 8.8676 9.3000 9.3000 9.5306 9.5306 9.7140 9.7140 10.5503 10.5503 10.5988 10.5988 10.8963 10.8963 11.0353 11.0353 11.8967 11.8967 12.2249 12.2249 12.3907 12.3907 k = 0.4167 0.2275 0.9397 ( 2640 PWs) bands (ev): -29.0955 -29.0955 -10.4717 -10.4717 -10.1394 -10.1394 -10.0287 -10.0287 0.0007 0.0007 1.2537 1.2537 5.4267 5.4267 5.6144 5.6144 6.9702 6.9702 7.4991 7.4991 8.0416 8.0416 8.8985 8.8985 9.2778 9.2778 9.5266 9.5266 9.7134 9.7134 10.5562 10.5562 10.5937 10.5937 10.8951 10.8951 11.0573 11.0573 11.8940 11.8940 12.2212 12.2212 12.4070 12.4070 k = 0.4306 0.2351 0.9310 ( 2635 PWs) bands (ev): -29.0956 -29.0956 -10.4714 -10.4714 -10.1391 -10.1391 -10.0287 -10.0287 0.0015 0.0015 1.2412 1.2412 5.4309 5.4309 5.6336 5.6336 6.9539 6.9539 7.4865 7.4865 8.0538 8.0538 8.9303 8.9303 9.2540 9.2540 9.5240 9.5240 9.7115 9.7115 10.5618 10.5618 10.5900 10.5900 10.8938 10.8938 11.0803 11.0803 11.8909 11.8909 12.2180 12.2180 12.4240 12.4240 k = 0.4444 0.2427 0.9224 ( 2638 PWs) bands (ev): -29.0957 -29.0957 -10.4712 -10.4712 -10.1387 -10.1387 -10.0288 -10.0288 0.0025 0.0025 1.2278 1.2278 5.4362 5.4362 5.6533 5.6533 6.9376 6.9376 7.4759 7.4759 8.0636 8.0636 8.9625 8.9625 9.2287 9.2287 9.5229 9.5229 9.7082 9.7082 10.5637 10.5637 10.5911 10.5911 10.8924 10.8924 11.1038 11.1038 11.8876 11.8876 12.2153 12.2153 12.4416 12.4416 k = 0.4583 0.2502 0.9138 ( 2638 PWs) bands (ev): -29.0957 -29.0957 -10.4709 -10.4709 -10.1384 -10.1384 -10.0289 -10.0289 0.0036 0.0036 1.2134 1.2134 5.4427 5.4427 5.6731 5.6731 6.9216 6.9216 7.4673 7.4673 8.0708 8.0708 8.9949 8.9949 9.2025 9.2025 9.5234 9.5234 9.7037 9.7037 10.5601 10.5601 10.5989 10.5989 10.8912 10.8912 11.1277 11.1277 11.8845 11.8845 12.2132 12.2132 12.4595 12.4595 k = 0.4722 0.2578 0.9051 ( 2638 PWs) bands (ev): -29.0958 -29.0958 -10.4706 -10.4706 -10.1379 -10.1379 -10.0290 -10.0290 0.0047 0.0047 1.1983 1.1983 5.4504 5.4504 5.6928 5.6928 6.9060 6.9060 7.4610 7.4610 8.0753 8.0753 9.0267 9.0267 9.1759 9.1759 9.5254 9.5254 9.6980 9.6980 10.5538 10.5538 10.6105 10.6105 10.8900 10.8900 11.1517 11.1517 11.8820 11.8820 12.2117 12.2117 12.4775 12.4775 k = 0.4861 0.2654 0.8965 ( 2636 PWs) bands (ev): -29.0959 -29.0959 -10.4703 -10.4703 -10.1375 -10.1375 -10.0291 -10.0291 0.0057 0.0057 1.1826 1.1826 5.4593 5.4593 5.7121 5.7121 6.8910 6.8910 7.4570 7.4570 8.0771 8.0771 9.0561 9.0561 9.1509 9.1509 9.5291 9.5291 9.6911 9.6911 10.5465 10.5465 10.6241 10.6241 10.8887 10.8887 11.1755 11.1755 11.8803 11.8803 12.2110 12.2110 12.4952 12.4952 k = 0.5000 0.2730 0.8878 ( 2638 PWs) bands (ev): -29.0959 -29.0959 -10.4700 -10.4700 -10.1370 -10.1370 -10.0292 -10.0292 0.0065 0.0065 1.1665 1.1665 5.4693 5.4693 5.7307 5.7307 6.8768 6.8768 7.4554 7.4554 8.0763 8.0763 9.0750 9.0750 9.1356 9.1356 9.5344 9.5344 9.6832 9.6832 10.5389 10.5389 10.6387 10.6387 10.8874 10.8874 11.1988 11.1988 11.8798 11.8798 12.2109 12.2109 12.5124 12.5124 k = 0.5000 0.2730 0.8878 ( 2638 PWs) bands (ev): -29.0959 -29.0959 -10.4700 -10.4700 -10.1370 -10.1370 -10.0292 -10.0292 0.0065 0.0065 1.1665 1.1665 5.4693 5.4693 5.7307 5.7307 6.8768 6.8768 7.4554 7.4554 8.0763 8.0763 9.0750 9.0750 9.1356 9.1356 9.5344 9.5344 9.6832 9.6832 10.5389 10.5389 10.6387 10.6387 10.8874 10.8874 11.1988 11.1988 11.8798 11.8798 12.2109 12.2109 12.5124 12.5124 k = 0.5000 0.2730 0.8701 ( 2638 PWs) bands (ev): -29.0961 -29.0961 -10.4693 -10.4693 -10.1360 -10.1360 -10.0294 -10.0294 0.0079 0.0079 1.1316 1.1316 5.4924 5.4924 5.7693 5.7693 6.8473 6.8473 7.4548 7.4548 8.0713 8.0713 9.0881 9.0881 9.1291 9.1291 9.5479 9.5479 9.6651 9.6651 10.5237 10.5237 10.6716 10.6716 10.8846 10.8846 11.2470 11.2470 11.8814 11.8814 12.2117 12.2117 12.5482 12.5482 k = 0.5000 0.2730 0.8523 ( 2634 PWs) bands (ev): -29.0963 -29.0963 -10.4685 -10.4685 -10.1348 -10.1348 -10.0296 -10.0296 0.0093 0.0093 1.0942 1.0942 5.5179 5.5179 5.8108 5.8108 6.8157 6.8157 7.4544 7.4544 8.0659 8.0659 9.0972 9.0972 9.1270 9.1270 9.5627 9.5627 9.6461 9.6461 10.5100 10.5100 10.7077 10.7077 10.8817 10.8817 11.2972 11.2972 11.8849 11.8849 12.2125 12.2125 12.5859 12.5859 k = 0.5000 0.2730 0.8346 ( 2626 PWs) bands (ev): -29.0965 -29.0965 -10.4676 -10.4676 -10.1335 -10.1335 -10.0298 -10.0298 0.0105 0.0105 1.0543 1.0543 5.5458 5.5458 5.8547 5.8547 6.7824 6.7824 7.4542 7.4542 8.0598 8.0598 9.0949 9.0949 9.1367 9.1367 9.5788 9.5788 9.6262 9.6262 10.4980 10.4980 10.7472 10.7472 10.8787 10.8787 11.3493 11.3493 11.8905 11.8905 12.2134 12.2134 12.6250 12.6250 k = 0.5000 0.2730 0.8168 ( 2626 PWs) bands (ev): -29.0967 -29.0967 -10.4667 -10.4667 -10.1321 -10.1321 -10.0300 -10.0300 0.0116 0.0116 1.0124 1.0124 5.5760 5.5760 5.9008 5.9008 6.7475 6.7475 7.4543 7.4543 8.0531 8.0531 9.0852 9.0852 9.1540 9.1540 9.5943 9.5943 9.6072 9.6072 10.4878 10.4878 10.7895 10.7895 10.8754 10.8754 11.4029 11.4029 11.8983 11.8983 12.2143 12.2143 12.6657 12.6657 k = 0.5000 0.2730 0.7991 ( 2620 PWs) bands (ev): -29.0969 -29.0969 -10.4657 -10.4657 -10.1306 -10.1306 -10.0303 -10.0303 0.0125 0.0125 0.9686 0.9686 5.6084 5.6084 5.9487 5.9487 6.7115 6.7115 7.4548 7.4548 8.0459 8.0459 9.0728 9.0728 9.1744 9.1744 9.5822 9.5822 9.6163 9.6163 10.4795 10.4795 10.8348 10.8348 10.8722 10.8722 11.4581 11.4581 11.9084 11.9084 12.2152 12.2152 12.7077 12.7077 k = 0.5000 0.2730 0.7813 ( 2620 PWs) bands (ev): -29.0972 -29.0972 -10.4646 -10.4646 -10.1291 -10.1291 -10.0306 -10.0306 0.0131 0.0131 0.9232 0.9232 5.6432 5.6432 5.9981 5.9981 6.6745 6.6745 7.4556 7.4556 8.0380 8.0380 9.0587 9.0587 9.1968 9.1968 9.5603 9.5603 9.6359 9.6359 10.4731 10.4731 10.8685 10.8685 10.8830 10.8830 11.5149 11.5149 11.9210 11.9210 12.2161 12.2161 12.7508 12.7508 k = 0.5000 0.2730 0.7635 ( 2612 PWs) bands (ev): -29.0974 -29.0974 -10.4635 -10.4635 -10.1274 -10.1274 -10.0308 -10.0308 0.0134 0.0134 0.8765 0.8765 5.6801 5.6801 6.0488 6.0488 6.6369 6.6369 7.4568 7.4568 8.0295 8.0295 9.0432 9.0432 9.2210 9.2210 9.5378 9.5378 9.6569 9.6569 10.4686 10.4686 10.8651 10.8651 10.9337 10.9337 11.5733 11.5733 11.9361 11.9361 12.2172 12.2172 12.7950 12.7950 k = 0.5000 0.2730 0.7458 ( 2612 PWs) bands (ev): -29.0977 -29.0977 -10.4623 -10.4623 -10.1256 -10.1256 -10.0311 -10.0311 0.0132 0.0132 0.8286 0.8286 5.7193 5.7193 6.1003 6.1003 6.5989 6.5989 7.4585 7.4585 8.0204 8.0204 9.0266 9.0266 9.2466 9.2466 9.5147 9.5147 9.6791 9.6791 10.4662 10.4662 10.8615 10.8615 10.9869 10.9869 11.6331 11.6331 11.9536 11.9536 12.2182 12.2182 12.8402 12.8402 k = 0.5000 0.2730 0.7280 ( 2612 PWs) bands (ev): -29.0980 -29.0980 -10.4610 -10.4610 -10.1237 -10.1237 -10.0314 -10.0314 0.0126 0.0126 0.7798 0.7798 5.7605 5.7605 6.1524 6.1524 6.5608 6.5608 7.4607 7.4607 8.0107 8.0107 9.0089 9.0089 9.2736 9.2736 9.4913 9.4913 9.7023 9.7023 10.4656 10.4656 10.8579 10.8579 11.0427 11.0427 11.6944 11.6944 11.9736 11.9736 12.2192 12.2192 12.8865 12.8865 k = 0.5000 0.2730 0.7103 ( 2616 PWs) bands (ev): -29.0983 -29.0983 -10.4597 -10.4597 -10.1217 -10.1217 -10.0318 -10.0318 0.0115 0.0115 0.7304 0.7304 5.8039 5.8039 6.2050 6.2050 6.5227 6.5227 7.4635 7.4635 8.0004 8.0004 8.9903 8.9903 9.3021 9.3021 9.4675 9.4675 9.7264 9.7264 10.4671 10.4671 10.8545 10.8545 11.1007 11.1007 11.7571 11.7571 11.9960 11.9960 12.2203 12.2203 12.9339 12.9339 k = 0.5000 0.2730 0.6925 ( 2616 PWs) bands (ev): -29.0986 -29.0986 -10.4584 -10.4584 -10.1197 -10.1197 -10.0321 -10.0321 0.0099 0.0099 0.6805 0.6805 5.8493 5.8493 6.2576 6.2576 6.4848 6.4848 7.4668 7.4668 7.9896 7.9896 8.9708 8.9708 9.3320 9.3320 9.4436 9.4436 9.7515 9.7515 10.4705 10.4705 10.8511 10.8511 11.1610 11.1610 11.8212 11.8212 12.0208 12.0208 12.2214 12.2214 12.9824 12.9824 k = 0.5000 0.2730 0.6748 ( 2612 PWs) bands (ev): -29.0989 -29.0989 -10.4570 -10.4570 -10.1175 -10.1175 -10.0324 -10.0324 0.0076 0.0076 0.6302 0.6302 5.8966 5.8966 6.3101 6.3101 6.4475 6.4475 7.4708 7.4708 7.9783 7.9783 8.9506 8.9506 9.3632 9.3632 9.4196 9.4196 9.7773 9.7773 10.4760 10.4760 10.8480 10.8480 11.2232 11.2232 11.8866 11.8866 12.0477 12.0477 12.2227 12.2227 13.0321 13.0321 k = 0.5000 0.2730 0.6570 ( 2620 PWs) bands (ev): -29.0992 -29.0992 -10.4556 -10.4556 -10.1153 -10.1153 -10.0328 -10.0328 0.0047 0.0047 0.5798 0.5798 5.9458 5.9458 6.3623 6.3623 6.4109 6.4109 7.4755 7.4755 7.9664 7.9664 8.9296 8.9296 9.3905 9.3905 9.4007 9.4007 9.8037 9.8037 10.4831 10.4831 10.8452 10.8452 11.2875 11.2875 11.9530 11.9530 12.0767 12.0767 12.2241 12.2241 13.0831 13.0831 k = 0.5000 0.2730 0.6392 ( 2620 PWs) bands (ev): -29.0996 -29.0996 -10.4541 -10.4541 -10.1130 -10.1130 -10.0331 -10.0331 0.0011 0.0011 0.5294 0.5294 5.9969 5.9969 6.3746 6.3746 6.4144 6.4144 7.4810 7.4810 7.9540 7.9540 8.9082 8.9082 9.3696 9.3696 9.4310 9.4310 9.8306 9.8306 10.4921 10.4921 10.8428 10.8428 11.3535 11.3535 12.0202 12.0202 12.1077 12.1077 12.2262 12.2262 13.1355 13.1355 k = 0.5000 0.2730 0.6215 ( 2620 PWs) bands (ev): -29.0999 -29.0999 -10.4525 -10.4525 -10.1106 -10.1106 -10.0334 -10.0334 -0.0033 -0.0033 0.4792 0.4792 6.0498 6.0498 6.3397 6.3397 6.4655 6.4655 7.4872 7.4872 7.9412 7.9412 8.8863 8.8863 9.3450 9.3450 9.4664 9.4664 9.8577 9.8577 10.5029 10.5029 10.8409 10.8409 11.4210 11.4210 12.0866 12.0866 12.1413 12.1413 12.2296 12.2296 13.1895 13.1895 k = 0.5000 0.2730 0.6037 ( 2632 PWs) bands (ev): -29.1003 -29.1003 -10.4510 -10.4510 -10.1082 -10.1082 -10.0338 -10.0338 -0.0083 -0.0083 0.4293 0.4293 6.1044 6.1044 6.3057 6.3057 6.5158 6.5158 7.4942 7.4942 7.9281 7.9281 8.8639 8.8639 9.3199 9.3199 9.5033 9.5033 9.8850 9.8850 10.5153 10.5153 10.8396 10.8396 11.4899 11.4899 12.1445 12.1445 12.1827 12.1827 12.2362 12.2362 13.2452 13.2452 k = 0.5000 0.2730 0.5860 ( 2632 PWs) bands (ev): -29.1006 -29.1006 -10.4494 -10.4494 -10.1057 -10.1057 -10.0341 -10.0341 -0.0141 -0.0141 0.3799 0.3799 6.1606 6.1606 6.2728 6.2728 6.5653 6.5653 7.5021 7.5021 7.9145 7.9145 8.8413 8.8413 9.2947 9.2947 9.5416 9.5416 9.9122 9.9122 10.5294 10.5294 10.8391 10.8391 11.5598 11.5598 12.1793 12.1793 12.2364 12.2364 12.2562 12.2562 13.3028 13.3028 k = 0.5000 0.2730 0.5682 ( 2634 PWs) bands (ev): -29.1010 -29.1010 -10.4478 -10.4478 -10.1031 -10.1031 -10.0344 -10.0344 -0.0207 -0.0207 0.3310 0.3310 6.2183 6.2183 6.2412 6.2412 6.6139 6.6139 7.5109 7.5109 7.9007 7.9007 8.8185 8.8185 9.2693 9.2693 9.5813 9.5813 9.9391 9.9391 10.5450 10.5450 10.8395 10.8395 11.6306 11.6306 12.1963 12.1963 12.2674 12.2674 12.3189 12.3189 13.3625 13.3625 k = 0.5000 0.2730 0.5505 ( 2630 PWs) bands (ev): -29.1013 -29.1013 -10.4462 -10.4462 -10.1005 -10.1005 -10.0347 -10.0347 -0.0281 -0.0281 0.2827 0.2827 6.2105 6.2105 6.2778 6.2778 6.6615 6.6615 7.5206 7.5206 7.8867 7.8867 8.7957 8.7957 9.2438 9.2438 9.6224 9.6224 9.9654 9.9654 10.5621 10.5621 10.8410 10.8410 11.7017 11.7017 12.2036 12.2036 12.2993 12.2993 12.3921 12.3921 13.4244 13.4244 k = 0.5000 0.2730 0.5327 ( 2626 PWs) bands (ev): -29.1017 -29.1017 -10.4445 -10.4445 -10.0978 -10.0978 -10.0349 -10.0349 -0.0361 -0.0361 0.2352 0.2352 6.1813 6.1813 6.3384 6.3384 6.7080 6.7080 7.5313 7.5313 7.8724 7.8724 8.7727 8.7727 9.2181 9.2181 9.6648 9.6648 9.9909 9.9909 10.5805 10.5805 10.8439 10.8439 11.7726 11.7726 12.2067 12.2067 12.3345 12.3345 12.4677 12.4677 13.4886 13.4886 k = 0.5000 0.2730 0.5149 ( 2630 PWs) bands (ev): -29.1021 -29.1021 -10.4429 -10.4429 -10.0951 -10.0951 -10.0352 -10.0352 -0.0449 -0.0449 0.1886 0.1886 6.1534 6.1534 6.4004 6.4004 6.7534 6.7534 7.5428 7.5428 7.8579 7.8579 8.7497 8.7497 9.1924 9.1924 9.7086 9.7086 10.0151 10.0151 10.6002 10.6002 10.8482 10.8482 11.8429 11.8429 12.2079 12.2079 12.3710 12.3710 12.5449 12.5449 13.5552 13.5552 k = 0.5000 0.2730 0.4972 ( 2628 PWs) bands (ev): -29.1024 -29.1024 -10.4412 -10.4412 -10.0923 -10.0923 -10.0355 -10.0355 -0.0544 -0.0544 0.1430 0.1430 6.1268 6.1268 6.4636 6.4636 6.7977 6.7977 7.5553 7.5553 7.8433 7.8433 8.7266 8.7266 9.1666 9.1666 9.7538 9.7538 10.0377 10.0377 10.6210 10.6210 10.8543 10.8543 11.9117 11.9117 12.2083 12.2083 12.4080 12.4080 12.6235 12.6235 13.6243 13.6243 k = 0.5000 0.2730 0.4794 ( 2634 PWs) bands (ev): -29.1028 -29.1028 -10.4396 -10.4396 -10.0896 -10.0896 -10.0358 -10.0358 -0.0646 -0.0646 0.0983 0.0983 6.1015 6.1015 6.5278 6.5278 6.8408 6.8408 7.5687 7.5687 7.8287 7.8287 8.7036 8.7036 9.1409 9.1409 9.8002 9.8002 10.0586 10.0586 10.6428 10.6428 10.8623 10.8623 11.9781 11.9781 12.2083 12.2083 12.4447 12.4447 12.7032 12.7032 13.6956 13.6956 k = 0.5000 0.2730 0.4617 ( 2640 PWs) bands (ev): -29.1032 -29.1032 -10.4379 -10.4379 -10.0869 -10.0869 -10.0360 -10.0360 -0.0753 -0.0753 0.0548 0.0548 6.0776 6.0776 6.5931 6.5931 6.8828 6.8828 7.5829 7.5829 7.8141 7.8141 8.6806 8.6806 9.1151 9.1151 9.8479 9.8479 10.0771 10.0771 10.6658 10.6658 10.8724 10.8724 12.0407 12.0407 12.2084 12.2084 12.4810 12.4810 12.7842 12.7842 13.7693 13.7693 k = 0.5000 0.2730 0.4439 ( 2632 PWs) bands (ev): -29.1035 -29.1035 -10.4362 -10.4362 -10.0840 -10.0840 -10.0362 -10.0362 -0.0866 -0.0866 0.0125 0.0125 6.0550 6.0550 6.6593 6.6593 6.9237 6.9237 7.5981 7.5981 7.7996 7.7996 8.6576 8.6576 9.0896 9.0896 9.8970 9.8970 10.0933 10.0933 10.6894 10.6894 10.8848 10.8848 12.0975 12.0975 12.2100 12.2100 12.5165 12.5165 12.8662 12.8662 13.8449 13.8449 k = 0.5000 0.2730 0.4262 ( 2628 PWs) bands (ev): -29.1039 -29.1039 -10.4346 -10.4346 -10.0812 -10.0812 -10.0364 -10.0364 -0.0984 -0.0984 -0.0286 -0.0286 6.0337 6.0337 6.7263 6.7263 6.9635 6.9635 7.6140 7.6140 7.7852 7.7852 8.6347 8.6347 9.0643 9.0643 9.9472 9.9472 10.1069 10.1069 10.7138 10.7138 10.8995 10.8995 12.1432 12.1432 12.2168 12.2168 12.5511 12.5511 12.9492 12.9492 13.9222 13.9222 k = 0.5000 0.2730 0.4084 ( 2628 PWs) bands (ev): -29.1042 -29.1042 -10.4330 -10.4330 -10.0785 -10.0785 -10.0366 -10.0366 -0.1107 -0.1107 -0.0684 -0.0684 6.0136 6.0136 6.7938 6.7938 7.0023 7.0023 7.6307 7.6307 7.7709 7.7709 8.6118 8.6118 9.0393 9.0393 9.9986 9.9986 10.1175 10.1175 10.7387 10.7387 10.9165 10.9165 12.1686 12.1686 12.2367 12.2367 12.5845 12.5845 13.0330 13.0330 14.0006 14.0006 k = 0.5000 0.2730 0.3907 ( 2632 PWs) bands (ev): -29.1046 -29.1046 -10.4314 -10.4314 -10.0758 -10.0758 -10.0368 -10.0368 -0.1233 -0.1233 -0.1069 -0.1069 5.9947 5.9947 6.8619 6.8619 7.0401 7.0401 7.6480 7.6480 7.7569 7.7569 8.5890 8.5890 9.0147 9.0147 10.0512 10.0512 10.1251 10.1251 10.7642 10.7642 10.9357 10.9357 12.1756 12.1756 12.2665 12.2665 12.6166 12.6166 13.1176 13.1176 14.0706 14.0733 k = 0.5000 0.2730 0.3729 ( 2638 PWs) bands (ev): -29.1049 -29.1049 -10.4299 -10.4299 -10.0731 -10.0731 -10.0369 -10.0369 -0.1441 -0.1441 -0.1359 -0.1359 5.9770 5.9770 6.9303 6.9303 7.0769 7.0769 7.6660 7.6660 7.7431 7.7431 8.5660 8.5660 8.9904 8.9904 10.1041 10.1041 10.1304 10.1304 10.7900 10.7900 10.9571 10.9571 12.1753 12.1753 12.2940 12.2940 12.6474 12.6474 13.2028 13.2028 14.0707 14.0707 k = 0.5000 0.2730 0.3551 ( 2630 PWs) bands (ev): -29.1052 -29.1052 -10.4283 -10.4283 -10.0704 -10.0704 -10.0370 -10.0370 -0.1796 -0.1796 -0.1490 -0.1490 5.9605 5.9605 6.9988 6.9988 7.1128 7.1128 7.6845 7.6845 7.7297 7.7297 8.5432 8.5432 8.9668 8.9668 10.1292 10.1292 10.1617 10.1617 10.8162 10.8162 10.9806 10.9806 12.1722 12.1722 12.3137 12.3137 12.6768 12.6768 13.2886 13.2886 14.0832 14.0833 k = 0.5000 0.2730 0.3374 ( 2634 PWs) bands (ev): -29.1055 -29.1055 -10.4269 -10.4269 -10.0678 -10.0678 -10.0372 -10.0372 -0.2137 -0.2137 -0.1622 -0.1622 5.9450 5.9450 7.0673 7.0673 7.1478 7.1478 7.7032 7.7032 7.7167 7.7167 8.5203 8.5203 8.9437 8.9437 10.1282 10.1282 10.2171 10.2171 10.8424 10.8424 11.0058 11.0058 12.1675 12.1675 12.3238 12.3238 12.7047 12.7047 13.3748 13.3748 14.1094 14.1094 k = 0.5000 0.2730 0.3196 ( 2634 PWs) bands (ev): -29.1058 -29.1058 -10.4255 -10.4255 -10.0652 -10.0652 -10.0373 -10.0373 -0.2463 -0.2463 -0.1753 -0.1753 5.9306 5.9306 7.1355 7.1355 7.1821 7.1821 7.7036 7.7036 7.7229 7.7229 8.4975 8.4975 8.9214 8.9214 10.1238 10.1238 10.2742 10.2742 10.8686 10.8686 11.0324 11.0324 12.1618 12.1618 12.3240 12.3240 12.7312 12.7312 13.4611 13.4611 14.1411 14.1448 k = 0.5000 0.2730 0.3019 ( 2624 PWs) bands (ev): -29.1061 -29.1061 -10.4241 -10.4241 -10.0627 -10.0627 -10.0373 -10.0373 -0.2773 -0.2773 -0.1884 -0.1884 5.9173 5.9173 7.2026 7.2026 7.2162 7.2162 7.6915 7.6915 7.7422 7.7422 8.4746 8.4746 8.8999 8.8999 10.1167 10.1167 10.3324 10.3324 10.8948 10.8948 11.0602 11.0602 12.1551 12.1551 12.3146 12.3146 12.7562 12.7562 13.5474 13.5474 14.0722 14.0722 k = 0.5000 0.2730 0.2841 ( 2624 PWs) bands (ev): -29.1064 -29.1064 -10.4228 -10.4228 -10.0603 -10.0603 -10.0374 -10.0374 -0.3067 -0.3067 -0.2013 -0.2013 5.9049 5.9049 7.2469 7.2469 7.2716 7.2716 7.6797 7.6797 7.7615 7.7615 8.4517 8.4517 8.8792 8.8792 10.1070 10.1070 10.3917 10.3917 10.9204 10.9204 11.0888 11.0888 12.1476 12.1476 12.2963 12.2963 12.7798 12.7798 13.6333 13.6333 14.0020 14.0020 k = 0.5000 0.2730 0.2664 ( 2620 PWs) bands (ev): -29.1067 -29.1067 -10.4215 -10.4215 -10.0580 -10.0580 -10.0374 -10.0374 -0.3344 -0.3344 -0.2139 -0.2139 5.8935 5.8935 7.2788 7.2788 7.3377 7.3377 7.6685 7.6685 7.7808 7.7808 8.4288 8.4288 8.8595 8.8595 10.0951 10.0951 10.4520 10.4520 10.9455 10.9455 11.1180 11.1180 12.1390 12.1390 12.2703 12.2703 12.8019 12.8019 13.7183 13.7183 13.9350 13.9350 k = 0.5000 0.2730 0.2486 ( 2628 PWs) bands (ev): -29.1070 -29.1070 -10.4203 -10.4203 -10.0558 -10.0558 -10.0374 -10.0374 -0.3605 -0.3605 -0.2262 -0.2262 5.8829 5.8829 7.3096 7.3096 7.4027 7.4027 7.6578 7.6578 7.7998 7.7998 8.4058 8.4058 8.8407 8.8407 10.0812 10.0812 10.5130 10.5130 10.9698 10.9698 11.1473 11.1473 12.1293 12.1293 12.2380 12.2380 12.8226 12.8226 13.7989 13.7989 13.8747 13.8747 k = 0.5000 0.2730 0.2308 ( 2628 PWs) bands (ev): -29.1072 -29.1072 -10.4192 -10.4192 -10.0537 -10.0537 -10.0375 -10.0375 -0.3849 -0.3849 -0.2381 -0.2381 5.8732 5.8732 7.3395 7.3395 7.4663 7.4663 7.6477 7.6477 7.8184 7.8184 8.3830 8.3830 8.8232 8.8232 10.0656 10.0656 10.5751 10.5751 10.9934 10.9934 11.1765 11.1765 12.1178 12.1178 12.2011 12.2011 12.8418 12.8418 13.8019 13.8019 13.8943 13.8943 k = 0.5000 0.2730 0.2131 ( 2632 PWs) bands (ev): -29.1074 -29.1074 -10.4182 -10.4182 -10.0517 -10.0517 -10.0375 -10.0375 -0.4076 -0.4076 -0.2495 -0.2495 5.8644 5.8644 7.3684 7.3684 7.5280 7.5280 7.6382 7.6382 7.8365 7.8365 8.3606 8.3606 8.8068 8.8068 10.0485 10.0485 10.6379 10.6379 11.0160 11.0160 11.2052 11.2052 12.1021 12.1021 12.1627 12.1627 12.8596 12.8596 13.7476 13.7476 13.9733 13.9733 k = 0.5000 0.2730 0.1953 ( 2628 PWs) bands (ev): -29.1076 -29.1076 -10.4172 -10.4172 -10.0498 -10.0498 -10.0375 -10.0375 -0.4286 -0.4286 -0.2603 -0.2603 5.8563 5.8563 7.3963 7.3963 7.5874 7.5874 7.6296 7.6296 7.8538 7.8538 8.3384 8.3384 8.7915 8.7915 10.0304 10.0304 10.7014 10.7014 11.0374 11.0374 11.2333 11.2333 12.0765 12.0765 12.1302 12.1302 12.8761 12.8761 13.6950 13.6950 14.0527 14.0527 k = 0.5000 0.2730 0.1776 ( 2628 PWs) bands (ev): -29.1078 -29.1078 -10.4163 -10.4163 -10.0481 -10.0481 -10.0375 -10.0375 -0.4478 -0.4478 -0.2704 -0.2704 5.8491 5.8491 7.4231 7.4231 7.6207 7.6207 7.6450 7.6450 7.8703 7.8703 8.3166 8.3166 8.7775 8.7775 10.0116 10.0116 10.7654 10.7654 11.0576 11.0576 11.2603 11.2603 12.0356 12.0356 12.1094 12.1094 12.8911 12.8911 13.6463 13.6463 14.1298 14.1298 k = 0.5000 0.2730 0.1598 ( 2628 PWs) bands (ev): -29.1080 -29.1080 -10.4155 -10.4155 -10.0465 -10.0465 -10.0375 -10.0375 -0.4652 -0.4652 -0.2798 -0.2798 5.8426 5.8426 7.4486 7.4486 7.6136 7.6136 7.6984 7.6984 7.8857 7.8857 8.2955 8.2955 8.7647 8.7647 9.9925 9.9925 10.8300 10.8300 11.0763 11.0763 11.2859 11.2859 11.9854 11.9854 12.0950 12.0950 12.9047 12.9047 13.6018 13.6018 14.2036 14.2036 k = 0.5000 0.2730 0.1421 ( 2620 PWs) bands (ev): -29.1082 -29.1082 -10.4147 -10.4147 -10.0450 -10.0450 -10.0374 -10.0374 -0.4808 -0.4808 -0.2883 -0.2883 5.8369 5.8369 7.4727 7.4727 7.6069 7.6069 7.7485 7.7485 7.8999 7.8999 8.2753 8.2753 8.7533 8.7533 9.9736 9.9736 10.8949 10.8949 11.0937 11.0937 11.3100 11.3100 11.9306 11.9306 12.0833 12.0833 12.9170 12.9170 13.5619 13.5619 14.2733 14.2733 k = 0.5000 0.2730 0.1243 ( 2622 PWs) bands (ev): -29.1083 -29.1083 -10.4141 -10.4141 -10.0437 -10.0437 -10.0374 -10.0374 -0.4946 -0.4946 -0.2960 -0.2960 5.8318 5.8318 7.4950 7.4950 7.6010 7.6010 7.7945 7.7945 7.9129 7.9129 8.2561 8.2561 8.7432 8.7432 9.9552 9.9552 10.9598 10.9598 11.1095 11.1095 11.3321 11.3321 11.8730 11.8730 12.0727 12.0727 12.9278 12.9278 13.5265 13.5265 14.3382 14.3382 k = 0.5000 0.2730 0.1065 ( 2630 PWs) bands (ev): -29.1085 -29.1085 -10.4135 -10.4135 -10.0426 -10.0426 -10.0375 -10.0375 -0.5066 -0.5066 -0.3028 -0.3028 5.8275 5.8275 7.5154 7.5154 7.5957 7.5957 7.8359 7.8359 7.9243 7.9243 8.2385 8.2385 8.7344 8.7344 9.9377 9.9377 11.0243 11.0243 11.1243 11.1243 11.3520 11.3520 11.8134 11.8134 12.0630 12.0630 12.9372 12.9372 13.4958 13.4958 14.3971 14.3971 k = 0.5000 0.2730 0.0888 ( 2630 PWs) bands (ev): -29.1086 -29.1086 -10.4131 -10.4131 -10.0417 -10.0417 -10.0374 -10.0374 -0.5168 -0.5168 -0.3087 -0.3087 5.8238 5.8238 7.5336 7.5336 7.5913 7.5913 7.8721 7.8721 7.9343 7.9343 8.2225 8.2225 8.7269 8.7269 9.9219 9.9219 11.0860 11.0860 11.1401 11.1401 11.3695 11.3695 11.7524 11.7524 12.0544 12.0544 12.9453 12.9453 13.4699 13.4699 14.4492 14.4492 k = 0.5000 0.2730 0.0710 ( 2624 PWs) bands (ev): -29.1086 -29.1086 -10.4126 -10.4126 -10.0408 -10.0408 -10.0374 -10.0374 -0.5251 -0.5251 -0.3135 -0.3135 5.8209 5.8209 7.5491 7.5491 7.5878 7.5878 7.9026 7.9026 7.9425 7.9425 8.2088 8.2088 8.7208 8.7208 9.9082 9.9082 11.1291 11.1291 11.1725 11.1725 11.3844 11.3844 11.6902 11.6902 12.0470 12.0470 12.9518 12.9518 13.4486 13.4486 14.4936 14.4936 k = 0.5000 0.2730 0.0533 ( 2624 PWs) bands (ev): -29.1087 -29.1087 -10.4123 -10.4123 -10.0402 -10.0402 -10.0374 -10.0374 -0.5316 -0.5316 -0.3173 -0.3173 5.8186 5.8186 7.5616 7.5616 7.5850 7.5850 7.9269 7.9269 7.9491 7.9491 8.1975 8.1975 8.7160 8.7160 9.8970 9.8970 11.1441 11.1441 11.2307 11.2307 11.3964 11.3964 11.6272 11.6272 12.0410 12.0410 12.9570 12.9570 13.4321 13.4321 14.5291 14.5292 k = 0.5000 0.2730 0.0355 ( 2620 PWs) bands (ev): -29.1088 -29.1088 -10.4121 -10.4121 -10.0397 -10.0397 -10.0374 -10.0374 -0.5362 -0.5362 -0.3200 -0.3200 5.8169 5.8169 7.5707 7.5707 7.5832 7.5832 7.9444 7.9444 7.9540 7.9540 8.1892 8.1892 8.7126 8.7126 9.8886 9.8886 11.1514 11.1514 11.2933 11.2933 11.4059 11.4059 11.5639 11.5639 12.0366 12.0366 12.9607 12.9607 13.4203 13.4203 14.5548 14.5552 k = 0.5000 0.2730 0.0178 ( 2622 PWs) bands (ev): -29.1088 -29.1088 -10.4120 -10.4120 -10.0395 -10.0395 -10.0374 -10.0374 -0.5390 -0.5390 -0.3216 -0.3216 5.8159 5.8159 7.5760 7.5760 7.5824 7.5824 7.9543 7.9543 7.9577 7.9577 8.1840 8.1840 8.7106 8.7106 9.8834 9.8834 11.1553 11.1553 11.3525 11.3525 11.4151 11.4151 11.5015 11.5015 12.0336 12.0336 12.9629 12.9629 13.4132 13.4132 14.5688 14.5710 k = 0.5000 0.2730-0.0000 ( 2628 PWs) bands (ev): -29.1088 -29.1088 -10.4120 -10.4120 -10.0394 -10.0394 -10.0374 -10.0374 -0.5399 -0.5399 -0.3222 -0.3222 5.8156 5.8156 7.5774 7.5774 7.5825 7.5825 7.9565 7.9565 7.9601 7.9601 8.1822 8.1822 8.7098 8.7098 9.8817 9.8817 11.1565 11.1565 11.3829 11.3829 11.4379 11.4379 11.4501 11.4501 12.0327 12.0327 12.9636 12.9636 13.4109 13.4109 14.5711 14.5725 k = 0.0000 0.0000 1.0434 ( 2636 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0010 -0.0010 1.3221 1.3221 5.3710 5.3710 5.5587 5.5587 7.0104 7.0104 7.4624 7.4624 8.0947 8.0947 9.0085 9.0085 9.1699 9.1699 9.4761 9.4761 9.7679 9.7679 10.4943 10.4943 10.6840 10.6840 10.9035 10.9035 10.9172 10.9172 11.8991 11.8991 12.2106 12.2106 12.3327 12.3327 k = 0.0156 0.0085 1.0434 ( 2630 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0010 -0.0010 1.3220 1.3220 5.3714 5.3714 5.5581 5.5581 7.0111 7.0111 7.4639 7.4639 8.0930 8.0930 9.0009 9.0009 9.1768 9.1768 9.4770 9.4770 9.7673 9.7673 10.4946 10.4946 10.6835 10.6835 10.9036 10.9036 10.9174 10.9174 11.8990 11.8990 12.2110 12.2110 12.3325 12.3325 k = 0.0312 0.0171 1.0434 ( 2628 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0009 -0.0009 1.3219 1.3219 5.3725 5.3725 5.5565 5.5565 7.0132 7.0132 7.4682 7.4682 8.0879 8.0879 8.9810 8.9810 9.1942 9.1942 9.4795 9.4795 9.7655 9.7655 10.4959 10.4959 10.6820 10.6820 10.9040 10.9040 10.9172 10.9172 11.8986 11.8986 12.2122 12.2122 12.3319 12.3319 k = 0.0469 0.0256 1.0434 ( 2632 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0008 -0.0008 1.3216 1.3216 5.3744 5.3744 5.5538 5.5538 7.0166 7.0166 7.4754 7.4754 8.0795 8.0795 8.9542 8.9542 9.2171 9.2171 9.4838 9.4838 9.7624 9.7624 10.4980 10.4980 10.6794 10.6794 10.9041 10.9041 10.9171 10.9171 11.8981 11.8981 12.2142 12.2142 12.3308 12.3308 k = 0.0625 0.0341 1.0434 ( 2632 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0007 -0.0007 1.3213 1.3213 5.3770 5.3770 5.5501 5.5501 7.0212 7.0212 7.4854 7.4854 8.0679 8.0679 8.9240 8.9240 9.2420 9.2420 9.4896 9.4896 9.7582 9.7582 10.5009 10.5009 10.6758 10.6758 10.9044 10.9044 10.9168 10.9168 11.8974 11.8974 12.2170 12.2170 12.3293 12.3293 k = 0.0781 0.0427 1.0434 ( 2632 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0005 -0.0005 1.3208 1.3208 5.3803 5.3803 5.5455 5.5455 7.0269 7.0269 7.4981 7.4981 8.0533 8.0533 8.8924 8.8924 9.2671 9.2671 9.4970 9.4970 9.7528 9.7528 10.5046 10.5046 10.6712 10.6712 10.9047 10.9047 10.9165 10.9165 11.8965 11.8965 12.2206 12.2206 12.3275 12.3275 k = 0.0938 0.0512 1.0434 ( 2638 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0003 -0.0003 1.3203 1.3203 5.3843 5.3843 5.5399 5.5399 7.0334 7.0334 7.5134 7.5134 8.0359 8.0359 8.8607 8.8607 9.2912 9.2912 9.5055 9.5055 9.7464 9.7464 10.5091 10.5091 10.6658 10.6658 10.9050 10.9050 10.9161 10.9161 11.8955 11.8955 12.2247 12.2247 12.3252 12.3252 k = 0.1094 0.0597 1.0434 ( 2636 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 -0.0001 -0.0001 1.3198 1.3198 5.3889 5.3889 5.5336 5.5336 7.0406 7.0406 7.5311 7.5311 8.0159 8.0159 8.8296 8.8296 9.3141 9.3141 9.5155 9.5155 9.7389 9.7389 10.5142 10.5142 10.6596 10.6596 10.9054 10.9054 10.9157 10.9157 11.8944 11.8944 12.2295 12.2295 12.3224 12.3224 k = 0.1250 0.0682 1.0434 ( 2632 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 0.0001 0.0001 1.3193 1.3193 5.3942 5.3942 5.5265 5.5265 7.0482 7.0482 7.5510 7.5510 7.9937 7.9937 8.7999 8.7999 9.3352 9.3352 9.5265 9.5265 9.7305 9.7305 10.5201 10.5201 10.6527 10.6527 10.9059 10.9059 10.9153 10.9153 11.8933 11.8933 12.2347 12.2347 12.3193 12.3193 k = 0.1406 0.0768 1.0434 ( 2636 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1414 -10.1414 -10.0283 -10.0283 0.0003 0.0003 1.3188 1.3188 5.4002 5.4002 5.5189 5.5189 7.0559 7.0559 7.5730 7.5730 7.9693 7.9693 8.7721 8.7721 9.3542 9.3542 9.5382 9.5382 9.7212 9.7212 10.5265 10.5265 10.6451 10.6451 10.9063 10.9063 10.9148 10.9148 11.8922 11.8922 12.2403 12.2403 12.3157 12.3157 k = 0.1562 0.0853 1.0434 ( 2634 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1414 -10.1414 -10.0283 -10.0283 0.0006 0.0006 1.3182 1.3182 5.4067 5.4067 5.5107 5.5107 7.0634 7.0634 7.5969 7.5969 7.9432 7.9432 8.7468 8.7468 9.3710 9.3710 9.5508 9.5508 9.7110 9.7110 10.5335 10.5335 10.6372 10.6372 10.9069 10.9069 10.9142 10.9142 11.8911 11.8911 12.2463 12.2463 12.3118 12.3118 k = 0.1719 0.0938 1.0434 ( 2634 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1414 -10.1414 -10.0283 -10.0283 0.0008 0.0008 1.3178 1.3178 5.4137 5.4137 5.5022 5.5022 7.0704 7.0704 7.6224 7.6224 7.9157 7.9157 8.7244 8.7244 9.3854 9.3854 9.5638 9.5638 9.7001 9.7001 10.5410 10.5410 10.6288 10.6288 10.9075 10.9075 10.9136 10.9136 11.8901 11.8901 12.2524 12.2524 12.3075 12.3075 k = 0.1875 0.1024 1.0434 ( 2638 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1414 -10.1414 -10.0283 -10.0283 0.0009 0.0009 1.3173 1.3173 5.4212 5.4212 5.4933 5.4933 7.0766 7.0766 7.6494 7.6494 7.8870 7.8870 8.7054 8.7054 9.3973 9.3973 9.5771 9.5771 9.6885 9.6885 10.5489 10.5489 10.6201 10.6201 10.9080 10.9080 10.9130 10.9130 11.8892 11.8892 12.2586 12.2586 12.3029 12.3029 k = 0.2031 0.1109 1.0434 ( 2628 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 0.0011 0.0011 1.3170 1.3170 5.4292 5.4292 5.4843 5.4843 7.0818 7.0818 7.6777 7.6777 7.8574 7.8574 8.6903 8.6903 9.4068 9.4068 9.5906 9.5906 9.6765 9.6765 10.5572 10.5572 10.6112 10.6112 10.9086 10.9086 10.9125 10.9125 11.8885 11.8885 12.2649 12.2649 12.2979 12.2979 k = 0.2188 0.1194 1.0434 ( 2628 PWs) bands (ev): -29.0952 -29.0952 -10.4730 -10.4730 -10.1413 -10.1413 -10.0283 -10.0283 0.0012 0.0012 1.3168 1.3168 5.4375 5.4375 5.4752 5.4752 7.0857 7.0857 7.7069 7.7069 7.8271 7.8271 8.6793 8.6793 9.4135 9.4135 9.6040 9.6040 9.6642 9.6642 10.5657 10.5657 10.6022 10.6022 10.9089 10.9089 10.9122 10.9122 11.8880 11.8880 12.2711 12.2711 12.2926 12.2926 k = 0.2344 0.1280 1.0434 ( 2624 PWs) bands (ev): -29.0952 -29.0952 -10.4729 -10.4729 -10.1413 -10.1413 -10.0282 -10.0282 0.0013 0.0013 1.3166 1.3166 5.4461 5.4461 5.4661 5.4661 7.0880 7.0880 7.7368 7.7368 7.7966 7.7966 8.6726 8.6726 9.4176 9.4176 9.6165 9.6165 9.6523 9.6523 10.5743 10.5743 10.5934 10.5934 10.9088 10.9088 10.9122 10.9122 11.8877 11.8877 12.2772 12.2772 12.2871 12.2871 k = 0.2500 0.1365 1.0434 ( 2620 PWs) bands (ev): -29.0952 -29.0952 -10.4729 -10.4729 -10.1413 -10.1413 -10.0282 -10.0282 0.0013 0.0013 1.3166 1.3166 5.4544 5.4544 5.4577 5.4577 7.0888 7.0888 7.7659 7.7659 7.7672 7.7672 8.6703 8.6703 9.4190 9.4190 9.6244 9.6244 9.6447 9.6447 10.5804 10.5804 10.5872 10.5872 10.9085 10.9085 10.9126 10.9126 11.8875 11.8875 12.2807 12.2807 12.2839 12.2839 Writing output data file CaxFePx2.save init_run : 0.37s CPU 0.73s WALL ( 1 calls) electrons : 208.46s CPU 212.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.15s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 208.45s CPU 212.31s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 369 calls) cegterg : 191.91s CPU 194.06s WALL ( 599 calls) Called by sum_band: Called by *egterg: h_psi : 127.32s CPU 128.91s WALL ( 10676 calls) s_psi : 7.36s CPU 7.63s WALL ( 10676 calls) g_psi : 0.15s CPU 0.19s WALL ( 9708 calls) cdiaghg : 56.52s CPU 57.37s WALL ( 10077 calls) cegterg:over : 5.34s CPU 5.10s WALL ( 9708 calls) cegterg:upda : 3.78s CPU 3.80s WALL ( 9708 calls) cegterg:last : 2.46s CPU 2.37s WALL ( 1895 calls) cdiaghg:chol : 3.18s CPU 3.20s WALL ( 10077 calls) cdiaghg:inve : 1.94s CPU 1.86s WALL ( 10077 calls) cdiaghg:para : 3.14s CPU 3.32s WALL ( 20154 calls) Called by h_psi: h_psi:vloc : 111.66s CPU 113.07s WALL ( 10676 calls) h_psi:vnl : 15.51s CPU 15.66s WALL ( 10676 calls) add_vuspsi : 8.63s CPU 8.59s WALL ( 10676 calls) General routines calbec : 6.86s CPU 7.05s WALL ( 10676 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 104.50s CPU 106.02s WALL ( 1004744 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.44s WALL ( 738 calls) Parallel routines fft_scatter : 32.88s CPU 33.20s WALL ( 1004767 calls) PWSCF : 3m42.65s CPU 4m15.87s WALL This run was terminated on: 16:50: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=