Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 14:42: 9 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: ./BaxAgGex2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 53 50 14 951 878 138 Max 54 51 15 952 892 140 Sum 1911 1813 525 34245 31963 5007 bravais-lattice index = 14 lattice parameter (alat) = 11.8100 a.u. unit-cell volume = 756.6154 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.809990 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.731466 celldm(5)= -0.731466 celldm(6)= 0.462932 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.462932 0.886394 0.000000 ) a(3) = ( -0.731466 -0.443197 0.518203 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.522264 0.964873 ) b(2) = ( 0.000000 1.128166 0.964873 ) b(3) = ( 0.000000 0.000000 1.929746 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Ag 11.00 107.86820 Ag( 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= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0000000 0.0196913), wk = 0.0031056 k( 3) = ( 0.0000000 0.0000000 0.0393826), wk = 0.0031056 k( 4) = ( 0.0000000 0.0000000 0.0590739), wk = 0.0031056 k( 5) = ( 0.0000000 0.0000000 0.0787652), wk = 0.0031056 k( 6) = ( 0.0000000 0.0000000 0.0984564), wk = 0.0031056 k( 7) = ( 0.0000000 0.0000000 0.1181477), wk = 0.0031056 k( 8) = ( 0.0000000 0.0000000 0.1378390), wk = 0.0031056 k( 9) = ( 0.0000000 0.0000000 0.1575303), wk = 0.0031056 k( 10) = ( 0.0000000 0.0000000 0.1772216), wk = 0.0031056 k( 11) = ( 0.0000000 0.0000000 0.1969129), wk = 0.0031056 k( 12) = ( 0.0000000 0.0000000 0.2166042), wk = 0.0031056 k( 13) = ( 0.0000000 0.0000000 0.2362955), wk = 0.0031056 k( 14) = ( 0.0000000 0.0000000 0.2559867), wk = 0.0031056 k( 15) = ( 0.0000000 0.0000000 0.2756780), wk = 0.0031056 k( 16) = ( 0.0000000 0.0000000 0.2953693), wk = 0.0031056 k( 17) = ( 0.0000000 0.0000000 0.3150606), wk = 0.0031056 k( 18) = ( 0.0000000 0.0000000 0.3347519), wk = 0.0031056 k( 19) = ( 0.0000000 0.0000000 0.3544432), wk = 0.0031056 k( 20) = ( 0.0000000 0.0000000 0.3741345), wk = 0.0031056 k( 21) = ( 0.0000000 0.0000000 0.3938258), wk = 0.0031056 k( 22) = ( 0.0000000 0.0000000 0.4135171), wk = 0.0031056 k( 23) = ( 0.0000000 0.0000000 0.4332084), wk = 0.0031056 k( 24) = ( 0.0000000 0.0000000 0.4528996), wk = 0.0031056 k( 25) = ( 0.0000000 0.0000000 0.4725909), wk = 0.0031056 k( 26) = ( 0.0000000 0.0000000 0.4922822), wk = 0.0031056 k( 27) = ( 0.0000000 0.0000000 0.5119735), wk = 0.0031056 k( 28) = ( 0.0000000 0.0000000 0.5316648), wk = 0.0031056 k( 29) = ( 0.0000000 0.0000000 0.5513561), wk = 0.0031056 k( 30) = ( 0.0000000 0.0000000 0.5710474), wk = 0.0031056 k( 31) = ( 0.0000000 0.0000000 0.5907387), wk = 0.0031056 k( 32) = ( 0.0000000 0.0000000 0.6104299), wk = 0.0031056 k( 33) = ( 0.0000000 0.0000000 0.6301212), wk = 0.0031056 k( 34) = ( 0.0000000 0.0000000 0.6498125), wk = 0.0031056 k( 35) = ( 0.0000000 0.0000000 0.6695038), wk = 0.0031056 k( 36) = ( 0.0000000 0.0000000 0.6891951), wk = 0.0031056 k( 37) = ( 0.0000000 0.0000000 0.7088864), wk = 0.0031056 k( 38) = ( 0.0000000 0.0000000 0.7285777), wk = 0.0031056 k( 39) = ( 0.0000000 0.0000000 0.7482690), wk = 0.0031056 k( 40) = ( 0.0000000 0.0000000 0.7679602), wk = 0.0031056 k( 41) = ( 0.0000000 0.0000000 0.7876516), wk = 0.0031056 k( 42) = ( 0.0000000 0.0000000 0.8073428), wk = 0.0031056 k( 43) = ( 0.0000000 0.0000000 0.8270341), wk = 0.0031056 k( 44) = ( 0.0000000 0.0000000 0.8467254), wk = 0.0031056 k( 45) = ( 0.0000000 0.0000000 0.8664167), wk = 0.0031056 k( 46) = ( 0.0000000 0.0000000 0.8861080), wk = 0.0031056 k( 47) = ( 0.0000000 0.0000000 0.9057993), wk = 0.0031056 k( 48) = ( 0.0000000 0.0000000 0.9254906), wk = 0.0031056 k( 49) = ( 0.0000000 0.0000000 0.9451819), wk = 0.0031056 k( 50) = ( 0.0000000 0.0000000 0.9648731), wk = 0.0031056 k( 51) = ( 0.0000000 0.0000000 0.9648731), wk = 0.0031056 k( 52) = ( -0.0101977 0.0168306 0.9648731), wk = 0.0031056 k( 53) = ( -0.0203954 0.0336613 0.9648731), wk = 0.0031056 k( 54) = ( -0.0305932 0.0504919 0.9648731), wk = 0.0031056 k( 55) = ( -0.0407909 0.0673225 0.9648731), wk = 0.0031056 k( 56) = ( -0.0509886 0.0841531 0.9648731), wk = 0.0031056 k( 57) = ( -0.0611863 0.1009837 0.9648731), wk = 0.0031056 k( 58) = ( -0.0713840 0.1178144 0.9648731), wk = 0.0031056 k( 59) = ( -0.0815817 0.1346450 0.9648731), wk = 0.0031056 k( 60) = ( -0.0917795 0.1514756 0.9648731), wk = 0.0031056 k( 61) = ( -0.0917795 0.1514756 0.9648731), wk = 0.0031056 k( 62) = ( -0.0988178 0.1630918 0.9512910), wk = 0.0031056 k( 63) = ( -0.1058560 0.1747080 0.9377089), wk = 0.0031056 k( 64) = ( -0.1128943 0.1863242 0.9241268), wk = 0.0031056 k( 65) = ( -0.1199326 0.1979404 0.9105447), wk = 0.0031056 k( 66) = ( -0.1269709 0.2095566 0.8969626), wk = 0.0031056 k( 67) = ( -0.1340092 0.2211728 0.8833805), wk = 0.0031056 k( 68) = ( -0.1410475 0.2327890 0.8697984), wk = 0.0031056 k( 69) = ( -0.1480857 0.2444052 0.8562163), wk = 0.0031056 k( 70) = ( -0.1551240 0.2560214 0.8426342), wk = 0.0031056 k( 71) = ( -0.1621623 0.2676376 0.8290521), wk = 0.0031056 k( 72) = ( -0.1692006 0.2792538 0.8154700), wk = 0.0031056 k( 73) = ( -0.1762389 0.2908700 0.8018879), wk = 0.0031056 k( 74) = ( -0.1832772 0.3024862 0.7883058), wk = 0.0031056 k( 75) = ( -0.1903155 0.3141024 0.7747237), wk = 0.0031056 k( 76) = ( -0.1973537 0.3257186 0.7611416), wk = 0.0031056 k( 77) = ( -0.2043920 0.3373348 0.7475595), wk = 0.0031056 k( 78) = ( -0.2114303 0.3489510 0.7339774), wk = 0.0031056 k( 79) = ( -0.2184686 0.3605672 0.7203953), wk = 0.0031056 k( 80) = ( -0.2255069 0.3721834 0.7068132), wk = 0.0031056 k( 81) = ( -0.2325452 0.3837996 0.6932311), wk = 0.0031056 k( 82) = ( -0.2395835 0.3954158 0.6796490), wk = 0.0031056 k( 83) = ( -0.2466217 0.4070320 0.6660668), wk = 0.0031056 k( 84) = ( -0.2536600 0.4186482 0.6524847), wk = 0.0031056 k( 85) = ( -0.2606983 0.4302644 0.6389026), wk = 0.0031056 k( 86) = ( -0.2677366 0.4418806 0.6253205), wk = 0.0031056 k( 87) = ( -0.2747749 0.4534968 0.6117384), wk = 0.0031056 k( 88) = ( -0.2818132 0.4651130 0.5981563), wk = 0.0031056 k( 89) = ( -0.2888515 0.4767292 0.5845742), wk = 0.0031056 k( 90) = ( -0.2958897 0.4883454 0.5709921), wk = 0.0031056 k( 91) = ( -0.2958897 0.4883454 0.5709921), wk = 0.0031056 k( 92) = ( -0.2886729 0.4764346 0.5570655), wk = 0.0031056 k( 93) = ( -0.2814561 0.4645237 0.5431388), wk = 0.0031056 k( 94) = ( -0.2742393 0.4526128 0.5292122), wk = 0.0031056 k( 95) = ( -0.2670224 0.4407020 0.5152856), wk = 0.0031056 k( 96) = ( -0.2598056 0.4287911 0.5013589), wk = 0.0031056 k( 97) = ( -0.2525888 0.4168802 0.4874323), wk = 0.0031056 k( 98) = ( -0.2453720 0.4049694 0.4735057), wk = 0.0031056 k( 99) = ( -0.2381552 0.3930585 0.4595790), wk = 0.0031056 k( 100) = ( -0.2309383 0.3811477 0.4456524), wk = 0.0031056 k( 101) = ( -0.2237215 0.3692368 0.4317258), wk = 0.0031056 k( 102) = ( -0.2165047 0.3573259 0.4177991), wk = 0.0031056 k( 103) = ( -0.2092879 0.3454151 0.4038725), wk = 0.0031056 k( 104) = ( -0.2020710 0.3335042 0.3899458), wk = 0.0031056 k( 105) = ( -0.1948542 0.3215933 0.3760192), wk = 0.0031056 k( 106) = ( -0.1876374 0.3096825 0.3620926), wk = 0.0031056 k( 107) = ( -0.1804206 0.2977716 0.3481659), wk = 0.0031056 k( 108) = ( -0.1732037 0.2858607 0.3342393), wk = 0.0031056 k( 109) = ( -0.1659869 0.2739499 0.3203126), wk = 0.0031056 k( 110) = ( -0.1587701 0.2620390 0.3063860), wk = 0.0031056 k( 111) = ( -0.1515533 0.2501281 0.2924594), wk = 0.0031056 k( 112) = ( -0.1443365 0.2382173 0.2785327), wk = 0.0031056 k( 113) = ( -0.1371196 0.2263064 0.2646061), wk = 0.0031056 k( 114) = ( -0.1299028 0.2143956 0.2506795), wk = 0.0031056 k( 115) = ( -0.1226860 0.2024847 0.2367528), wk = 0.0031056 k( 116) = ( -0.1154692 0.1905738 0.2228262), wk = 0.0031056 k( 117) = ( -0.1082523 0.1786630 0.2088996), wk = 0.0031056 k( 118) = ( -0.1010355 0.1667521 0.1949729), wk = 0.0031056 k( 119) = ( -0.0938187 0.1548412 0.1810463), wk = 0.0031056 k( 120) = ( -0.0866019 0.1429304 0.1671196), wk = 0.0031056 k( 121) = ( -0.0793850 0.1310195 0.1531930), wk = 0.0031056 k( 122) = ( -0.0721682 0.1191086 0.1392664), wk = 0.0031056 k( 123) = ( -0.0649514 0.1071978 0.1253397), wk = 0.0031056 k( 124) = ( -0.0577346 0.0952869 0.1114131), wk = 0.0031056 k( 125) = ( -0.0505178 0.0833760 0.0974865), wk = 0.0031056 k( 126) = ( -0.0433009 0.0714652 0.0835598), wk = 0.0031056 k( 127) = ( -0.0360841 0.0595543 0.0696332), wk = 0.0031056 k( 128) = ( -0.0288673 0.0476435 0.0557065), wk = 0.0031056 k( 129) = ( -0.0216505 0.0357326 0.0417799), wk = 0.0031056 k( 130) = ( -0.0144336 0.0238217 0.0278533), wk = 0.0031056 k( 131) = ( -0.0072168 0.0119109 0.0139266), wk = 0.0031056 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 134) = ( 0.0166667 0.0100984 -0.0000000), wk = 0.0031056 k( 135) = ( 0.0333333 0.0201967 -0.0000000), wk = 0.0031056 k( 136) = ( 0.0500000 0.0302951 -0.0000000), wk = 0.0031056 k( 137) = ( 0.0666667 0.0403935 -0.0000000), wk = 0.0031056 k( 138) = ( 0.0833333 0.0504919 -0.0000000), wk = 0.0031056 k( 139) = ( 0.1000000 0.0605903 -0.0000000), wk = 0.0031056 k( 140) = ( 0.1166667 0.0706886 -0.0000000), wk = 0.0031056 k( 141) = ( 0.1333333 0.0807870 -0.0000000), wk = 0.0031056 k( 142) = ( 0.1500000 0.0908854 -0.0000000), wk = 0.0031056 k( 143) = ( 0.1666667 0.1009838 -0.0000000), wk = 0.0031056 k( 144) = ( 0.1833333 0.1110821 -0.0000000), wk = 0.0031056 k( 145) = ( 0.2000000 0.1211805 -0.0000000), wk = 0.0031056 k( 146) = ( 0.2166667 0.1312789 -0.0000000), wk = 0.0031056 k( 147) = ( 0.2333333 0.1413773 -0.0000000), wk = 0.0031056 k( 148) = ( 0.2500000 0.1514756 -0.0000000), wk = 0.0031056 k( 149) = ( 0.2666667 0.1615740 -0.0000000), wk = 0.0031056 k( 150) = ( 0.2833333 0.1716724 -0.0000000), wk = 0.0031056 k( 151) = ( 0.3000000 0.1817708 -0.0000000), wk = 0.0031056 k( 152) = ( 0.3166667 0.1918691 -0.0000000), wk = 0.0031056 k( 153) = ( 0.3333333 0.2019675 -0.0000000), wk = 0.0031056 k( 154) = ( 0.3500000 0.2120659 -0.0000000), wk = 0.0031056 k( 155) = ( 0.3666667 0.2221643 -0.0000000), wk = 0.0031056 k( 156) = ( 0.3833333 0.2322626 -0.0000000), wk = 0.0031056 k( 157) = ( 0.4000000 0.2423610 -0.0000000), wk = 0.0031056 k( 158) = ( 0.4166667 0.2524594 -0.0000000), wk = 0.0031056 k( 159) = ( 0.4333333 0.2625578 -0.0000000), wk = 0.0031056 k( 160) = ( 0.4500000 0.2726561 -0.0000000), wk = 0.0031056 k( 161) = ( 0.4666667 0.2827545 -0.0000000), wk = 0.0031056 k( 162) = ( 0.4833333 0.2928529 -0.0000000), wk = 0.0031056 k( 163) = ( 0.5000000 0.3029513 -0.0000000), wk = 0.0031056 k( 164) = ( 0.5000000 0.3029513 -0.0000000), wk = 0.0031056 k( 165) = ( 0.4929617 0.3145675 0.0135821), wk = 0.0031056 k( 166) = ( 0.4859234 0.3261837 0.0271642), wk = 0.0031056 k( 167) = ( 0.4788851 0.3377999 0.0407463), wk = 0.0031056 k( 168) = ( 0.4718469 0.3494161 0.0543284), wk = 0.0031056 k( 169) = ( 0.4648086 0.3610323 0.0679105), wk = 0.0031056 k( 170) = ( 0.4577703 0.3726485 0.0814926), wk = 0.0031056 k( 171) = ( 0.4507320 0.3842647 0.0950747), wk = 0.0031056 k( 172) = ( 0.4436937 0.3958809 0.1086568), wk = 0.0031056 k( 173) = ( 0.4366554 0.4074971 0.1222389), wk = 0.0031056 k( 174) = ( 0.4296172 0.4191133 0.1358210), wk = 0.0031056 k( 175) = ( 0.4225789 0.4307295 0.1494031), wk = 0.0031056 k( 176) = ( 0.4155406 0.4423457 0.1629853), wk = 0.0031056 k( 177) = ( 0.4085023 0.4539619 0.1765673), wk = 0.0031056 k( 178) = ( 0.4014640 0.4655781 0.1901495), wk = 0.0031056 k( 179) = ( 0.3944257 0.4771943 0.2037316), wk = 0.0031056 k( 180) = ( 0.3873874 0.4888105 0.2173137), wk = 0.0031056 k( 181) = ( 0.3803492 0.5004267 0.2308958), wk = 0.0031056 k( 182) = ( 0.3733109 0.5120429 0.2444779), wk = 0.0031056 k( 183) = ( 0.3662726 0.5236591 0.2580600), wk = 0.0031056 k( 184) = ( 0.3592343 0.5352753 0.2716421), wk = 0.0031056 k( 185) = ( 0.3521960 0.5468915 0.2852242), wk = 0.0031056 k( 186) = ( 0.3451577 0.5585077 0.2988063), wk = 0.0031056 k( 187) = ( 0.3381194 0.5701239 0.3123884), wk = 0.0031056 k( 188) = ( 0.3310812 0.5817401 0.3259705), wk = 0.0031056 k( 189) = ( 0.3240429 0.5933563 0.3395526), wk = 0.0031056 k( 190) = ( 0.3170046 0.6049725 0.3531347), wk = 0.0031056 k( 191) = ( 0.3099663 0.6165887 0.3667168), wk = 0.0031056 k( 192) = ( 0.3029280 0.6282049 0.3802989), wk = 0.0031056 k( 193) = ( 0.2958897 0.6398211 0.3938810), wk = 0.0031056 k( 194) = ( 0.2958897 0.6398211 0.3938810), wk = 0.0031056 k( 195) = ( 0.2773966 0.6350874 0.3994157), wk = 0.0031056 k( 196) = ( 0.2589035 0.6303538 0.4049505), wk = 0.0031056 k( 197) = ( 0.2404104 0.6256202 0.4104852), wk = 0.0031056 k( 198) = ( 0.2219173 0.6208866 0.4160199), wk = 0.0031056 k( 199) = ( 0.2034242 0.6161530 0.4215546), wk = 0.0031056 k( 200) = ( 0.1849311 0.6114194 0.4270894), wk = 0.0031056 k( 201) = ( 0.1664380 0.6066858 0.4326241), wk = 0.0031056 k( 202) = ( 0.1479449 0.6019522 0.4381588), wk = 0.0031056 k( 203) = ( 0.1294518 0.5972185 0.4436935), wk = 0.0031056 k( 204) = ( 0.1109587 0.5924849 0.4492282), wk = 0.0031056 k( 205) = ( 0.0924655 0.5877513 0.4547630), wk = 0.0031056 k( 206) = ( 0.0739724 0.5830177 0.4602977), wk = 0.0031056 k( 207) = ( 0.0554793 0.5782841 0.4658324), wk = 0.0031056 k( 208) = ( 0.0369862 0.5735505 0.4713671), wk = 0.0031056 k( 209) = ( 0.0184931 0.5688169 0.4769018), wk = 0.0031056 k( 210) = ( 0.0000000 0.5640832 0.4824366), wk = 0.0031056 k( 211) = ( 0.0000000 0.5640832 0.4824366), wk = 0.0031056 k( 212) = ( 0.0071429 0.5522945 0.4962205), wk = 0.0031056 k( 213) = ( 0.0142857 0.5405057 0.5100044), wk = 0.0031056 k( 214) = ( 0.0214286 0.5287169 0.5237883), wk = 0.0031056 k( 215) = ( 0.0285714 0.5169281 0.5375722), wk = 0.0031056 k( 216) = ( 0.0357143 0.5051393 0.5513561), wk = 0.0031056 k( 217) = ( 0.0428571 0.4933505 0.5651400), wk = 0.0031056 k( 218) = ( 0.0500000 0.4815617 0.5789239), wk = 0.0031056 k( 219) = ( 0.0571429 0.4697729 0.5927078), wk = 0.0031056 k( 220) = ( 0.0642857 0.4579842 0.6064917), wk = 0.0031056 k( 221) = ( 0.0714286 0.4461954 0.6202756), wk = 0.0031056 k( 222) = ( 0.0785714 0.4344066 0.6340595), wk = 0.0031056 k( 223) = ( 0.0857143 0.4226178 0.6478434), wk = 0.0031056 k( 224) = ( 0.0928571 0.4108290 0.6616273), wk = 0.0031056 k( 225) = ( 0.1000000 0.3990402 0.6754112), wk = 0.0031056 k( 226) = ( 0.1071429 0.3872514 0.6891951), wk = 0.0031056 k( 227) = ( 0.1142857 0.3754626 0.7029790), wk = 0.0031056 k( 228) = ( 0.1214286 0.3636738 0.7167629), wk = 0.0031056 k( 229) = ( 0.1285714 0.3518850 0.7305468), wk = 0.0031056 k( 230) = ( 0.1357143 0.3400963 0.7443307), wk = 0.0031056 k( 231) = ( 0.1428571 0.3283075 0.7581146), wk = 0.0031056 k( 232) = ( 0.1500000 0.3165187 0.7718985), wk = 0.0031056 k( 233) = ( 0.1571429 0.3047299 0.7856824), wk = 0.0031056 k( 234) = ( 0.1642857 0.2929411 0.7994663), wk = 0.0031056 k( 235) = ( 0.1714286 0.2811523 0.8132502), wk = 0.0031056 k( 236) = ( 0.1785714 0.2693635 0.8270341), wk = 0.0031056 k( 237) = ( 0.1857143 0.2575747 0.8408180), wk = 0.0031056 k( 238) = ( 0.1928571 0.2457860 0.8546019), wk = 0.0031056 k( 239) = ( 0.2000000 0.2339972 0.8683858), wk = 0.0031056 k( 240) = ( 0.2071429 0.2222084 0.8821697), wk = 0.0031056 k( 241) = ( 0.2142857 0.2104196 0.8959536), wk = 0.0031056 k( 242) = ( 0.2214286 0.1986308 0.9097375), wk = 0.0031056 k( 243) = ( 0.2285714 0.1868420 0.9235214), wk = 0.0031056 k( 244) = ( 0.2357143 0.1750532 0.9373053), wk = 0.0031056 k( 245) = ( 0.2428571 0.1632644 0.9510892), wk = 0.0031056 k( 246) = ( 0.2500000 0.1514756 0.9648731), wk = 0.0031056 k( 247) = ( 0.2500000 0.1514756 0.9648731), wk = 0.0031056 k( 248) = ( 0.2638889 0.1598909 0.9550336), wk = 0.0031056 k( 249) = ( 0.2777778 0.1683063 0.9451941), wk = 0.0031056 k( 250) = ( 0.2916667 0.1767216 0.9353546), wk = 0.0031056 k( 251) = ( 0.3055556 0.1851369 0.9255151), wk = 0.0031056 k( 252) = ( 0.3194444 0.1935522 0.9156756), wk = 0.0031056 k( 253) = ( 0.3333333 0.2019675 0.9058361), wk = 0.0031056 k( 254) = ( 0.3472222 0.2103828 0.8959966), wk = 0.0031056 k( 255) = ( 0.3611111 0.2187981 0.8861571), wk = 0.0031056 k( 256) = ( 0.3750000 0.2272135 0.8763176), wk = 0.0031056 k( 257) = ( 0.3888889 0.2356288 0.8664781), wk = 0.0031056 k( 258) = ( 0.4027778 0.2440441 0.8566386), wk = 0.0031056 k( 259) = ( 0.4166667 0.2524594 0.8467991), wk = 0.0031056 k( 260) = ( 0.4305556 0.2608747 0.8369596), wk = 0.0031056 k( 261) = ( 0.4444444 0.2692900 0.8271201), wk = 0.0031056 k( 262) = ( 0.4583333 0.2777053 0.8172805), wk = 0.0031056 k( 263) = ( 0.4722222 0.2861206 0.8074411), wk = 0.0031056 k( 264) = ( 0.4861111 0.2945360 0.7976016), wk = 0.0031056 k( 265) = ( 0.5000000 0.3029513 0.7877620), wk = 0.0031056 k( 266) = ( 0.5000000 0.3029513 0.7877620), wk = 0.0031056 k( 267) = ( 0.5000000 0.3029513 0.7680680), wk = 0.0031056 k( 268) = ( 0.5000000 0.3029513 0.7483739), wk = 0.0031056 k( 269) = ( 0.5000000 0.3029513 0.7286799), wk = 0.0031056 k( 270) = ( 0.5000000 0.3029513 0.7089858), wk = 0.0031056 k( 271) = ( 0.5000000 0.3029513 0.6892918), wk = 0.0031056 k( 272) = ( 0.5000000 0.3029513 0.6695977), wk = 0.0031056 k( 273) = ( 0.5000000 0.3029513 0.6499037), wk = 0.0031056 k( 274) = ( 0.5000000 0.3029513 0.6302096), wk = 0.0031056 k( 275) = ( 0.5000000 0.3029513 0.6105156), wk = 0.0031056 k( 276) = ( 0.5000000 0.3029513 0.5908215), wk = 0.0031056 k( 277) = ( 0.5000000 0.3029513 0.5711275), wk = 0.0031056 k( 278) = ( 0.5000000 0.3029513 0.5514334), wk = 0.0031056 k( 279) = ( 0.5000000 0.3029513 0.5317394), wk = 0.0031056 k( 280) = ( 0.5000000 0.3029513 0.5120453), wk = 0.0031056 k( 281) = ( 0.5000000 0.3029513 0.4923513), wk = 0.0031056 k( 282) = ( 0.5000000 0.3029513 0.4726572), wk = 0.0031056 k( 283) = ( 0.5000000 0.3029513 0.4529632), wk = 0.0031056 k( 284) = ( 0.5000000 0.3029513 0.4332691), wk = 0.0031056 k( 285) = ( 0.5000000 0.3029513 0.4135751), wk = 0.0031056 k( 286) = ( 0.5000000 0.3029513 0.3938810), wk = 0.0031056 k( 287) = ( 0.5000000 0.3029513 0.3741870), wk = 0.0031056 k( 288) = ( 0.5000000 0.3029513 0.3544929), wk = 0.0031056 k( 289) = ( 0.5000000 0.3029513 0.3347989), wk = 0.0031056 k( 290) = ( 0.5000000 0.3029513 0.3151048), wk = 0.0031056 k( 291) = ( 0.5000000 0.3029513 0.2954108), wk = 0.0031056 k( 292) = ( 0.5000000 0.3029513 0.2757167), wk = 0.0031056 k( 293) = ( 0.5000000 0.3029513 0.2560227), wk = 0.0031056 k( 294) = ( 0.5000000 0.3029513 0.2363286), wk = 0.0031056 k( 295) = ( 0.5000000 0.3029513 0.2166346), wk = 0.0031056 k( 296) = ( 0.5000000 0.3029513 0.1969405), wk = 0.0031056 k( 297) = ( 0.5000000 0.3029513 0.1772465), wk = 0.0031056 k( 298) = ( 0.5000000 0.3029513 0.1575524), wk = 0.0031056 k( 299) = ( 0.5000000 0.3029513 0.1378584), wk = 0.0031056 k( 300) = ( 0.5000000 0.3029513 0.1181643), wk = 0.0031056 k( 301) = ( 0.5000000 0.3029513 0.0984703), wk = 0.0031056 k( 302) = ( 0.5000000 0.3029513 0.0787762), wk = 0.0031056 k( 303) = ( 0.5000000 0.3029513 0.0590822), wk = 0.0031056 k( 304) = ( 0.5000000 0.3029513 0.0393881), wk = 0.0031056 k( 305) = ( 0.5000000 0.3029513 0.0196940), wk = 0.0031056 k( 306) = ( 0.5000000 0.3029513 -0.0000000), wk = 0.0031056 k( 307) = ( 0.0000000 0.0000000 0.9648731), wk = 0.0031056 k( 308) = ( 0.0166667 0.0100984 0.9648731), wk = 0.0031056 k( 309) = ( 0.0333333 0.0201967 0.9648731), wk = 0.0031056 k( 310) = ( 0.0500000 0.0302951 0.9648731), wk = 0.0031056 k( 311) = ( 0.0666667 0.0403935 0.9648731), wk = 0.0031056 k( 312) = ( 0.0833333 0.0504919 0.9648731), wk = 0.0031056 k( 313) = ( 0.1000000 0.0605903 0.9648731), wk = 0.0031056 k( 314) = ( 0.1166667 0.0706886 0.9648731), wk = 0.0031056 k( 315) = ( 0.1333333 0.0807870 0.9648731), wk = 0.0031056 k( 316) = ( 0.1500000 0.0908854 0.9648731), wk = 0.0031056 k( 317) = ( 0.1666667 0.1009838 0.9648731), wk = 0.0031056 k( 318) = ( 0.1833333 0.1110821 0.9648731), wk = 0.0031056 k( 319) = ( 0.2000000 0.1211805 0.9648731), wk = 0.0031056 k( 320) = ( 0.2166667 0.1312789 0.9648731), wk = 0.0031056 k( 321) = ( 0.2333333 0.1413773 0.9648731), wk = 0.0031056 k( 322) = ( 0.2500000 0.1514756 0.9648731), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0000000 0.0102041), wk = 0.0031056 k( 3) = ( 0.0000000 0.0000000 0.0204082), wk = 0.0031056 k( 4) = ( 0.0000000 0.0000000 0.0306122), wk = 0.0031056 k( 5) = ( 0.0000000 0.0000000 0.0408163), wk = 0.0031056 k( 6) = ( 0.0000000 0.0000000 0.0510204), wk = 0.0031056 k( 7) = ( 0.0000000 0.0000000 0.0612245), wk = 0.0031056 k( 8) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0031056 k( 9) = ( 0.0000000 0.0000000 0.0816327), wk = 0.0031056 k( 10) = ( 0.0000000 0.0000000 0.0918367), wk = 0.0031056 k( 11) = ( 0.0000000 0.0000000 0.1020408), wk = 0.0031056 k( 12) = ( 0.0000000 0.0000000 0.1122449), wk = 0.0031056 k( 13) = ( 0.0000000 0.0000000 0.1224490), wk = 0.0031056 k( 14) = ( 0.0000000 0.0000000 0.1326531), wk = 0.0031056 k( 15) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0031056 k( 16) = ( 0.0000000 0.0000000 0.1530612), wk = 0.0031056 k( 17) = ( 0.0000000 0.0000000 0.1632653), wk = 0.0031056 k( 18) = ( 0.0000000 0.0000000 0.1734694), wk = 0.0031056 k( 19) = ( 0.0000000 0.0000000 0.1836735), wk = 0.0031056 k( 20) = ( 0.0000000 0.0000000 0.1938776), wk = 0.0031056 k( 21) = ( 0.0000000 0.0000000 0.2040816), wk = 0.0031056 k( 22) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0031056 k( 23) = ( 0.0000000 0.0000000 0.2244898), wk = 0.0031056 k( 24) = ( 0.0000000 0.0000000 0.2346939), wk = 0.0031056 k( 25) = ( 0.0000000 0.0000000 0.2448980), wk = 0.0031056 k( 26) = ( 0.0000000 0.0000000 0.2551020), wk = 0.0031056 k( 27) = ( 0.0000000 0.0000000 0.2653061), wk = 0.0031056 k( 28) = ( 0.0000000 0.0000000 0.2755102), wk = 0.0031056 k( 29) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0031056 k( 30) = ( 0.0000000 0.0000000 0.2959184), wk = 0.0031056 k( 31) = ( 0.0000000 0.0000000 0.3061224), wk = 0.0031056 k( 32) = ( 0.0000000 0.0000000 0.3163265), wk = 0.0031056 k( 33) = ( 0.0000000 0.0000000 0.3265306), wk = 0.0031056 k( 34) = ( 0.0000000 0.0000000 0.3367347), wk = 0.0031056 k( 35) = ( 0.0000000 0.0000000 0.3469388), wk = 0.0031056 k( 36) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0031056 k( 37) = ( 0.0000000 0.0000000 0.3673469), wk = 0.0031056 k( 38) = ( 0.0000000 0.0000000 0.3775510), wk = 0.0031056 k( 39) = ( 0.0000000 0.0000000 0.3877551), wk = 0.0031056 k( 40) = ( 0.0000000 0.0000000 0.3979592), wk = 0.0031056 k( 41) = ( 0.0000000 0.0000000 0.4081633), wk = 0.0031056 k( 42) = ( 0.0000000 0.0000000 0.4183674), wk = 0.0031056 k( 43) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0031056 k( 44) = ( 0.0000000 0.0000000 0.4387755), wk = 0.0031056 k( 45) = ( 0.0000000 0.0000000 0.4489796), wk = 0.0031056 k( 46) = ( 0.0000000 0.0000000 0.4591837), wk = 0.0031056 k( 47) = ( 0.0000000 0.0000000 0.4693878), wk = 0.0031056 k( 48) = ( 0.0000000 0.0000000 0.4795918), wk = 0.0031056 k( 49) = ( 0.0000000 0.0000000 0.4897959), wk = 0.0031056 k( 50) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031056 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031056 k( 52) = ( -0.0101977 0.0101977 0.5000000), wk = 0.0031056 k( 53) = ( -0.0203954 0.0203954 0.5000000), wk = 0.0031056 k( 54) = ( -0.0305932 0.0305932 0.5000000), wk = 0.0031056 k( 55) = ( -0.0407909 0.0407909 0.5000000), wk = 0.0031056 k( 56) = ( -0.0509886 0.0509886 0.5000000), wk = 0.0031056 k( 57) = ( -0.0611863 0.0611863 0.5000000), wk = 0.0031056 k( 58) = ( -0.0713840 0.0713840 0.5000000), wk = 0.0031056 k( 59) = ( -0.0815817 0.0815817 0.5000000), wk = 0.0031056 k( 60) = ( -0.0917795 0.0917795 0.5000000), wk = 0.0031056 k( 61) = ( -0.0917795 0.0917795 0.5000000), wk = 0.0031056 k( 62) = ( -0.0988178 0.0988178 0.4929617), wk = 0.0031056 k( 63) = ( -0.1058560 0.1058560 0.4859234), wk = 0.0031056 k( 64) = ( -0.1128943 0.1128943 0.4788852), wk = 0.0031056 k( 65) = ( -0.1199326 0.1199326 0.4718469), wk = 0.0031056 k( 66) = ( -0.1269709 0.1269709 0.4648086), wk = 0.0031056 k( 67) = ( -0.1340092 0.1340092 0.4577703), wk = 0.0031056 k( 68) = ( -0.1410475 0.1410475 0.4507320), wk = 0.0031056 k( 69) = ( -0.1480857 0.1480857 0.4436937), wk = 0.0031056 k( 70) = ( -0.1551240 0.1551240 0.4366554), wk = 0.0031056 k( 71) = ( -0.1621623 0.1621623 0.4296172), wk = 0.0031056 k( 72) = ( -0.1692006 0.1692006 0.4225789), wk = 0.0031056 k( 73) = ( -0.1762389 0.1762389 0.4155406), wk = 0.0031056 k( 74) = ( -0.1832772 0.1832772 0.4085023), wk = 0.0031056 k( 75) = ( -0.1903155 0.1903155 0.4014640), wk = 0.0031056 k( 76) = ( -0.1973537 0.1973538 0.3944257), wk = 0.0031056 k( 77) = ( -0.2043920 0.2043920 0.3873874), wk = 0.0031056 k( 78) = ( -0.2114303 0.2114303 0.3803492), wk = 0.0031056 k( 79) = ( -0.2184686 0.2184686 0.3733109), wk = 0.0031056 k( 80) = ( -0.2255069 0.2255069 0.3662726), wk = 0.0031056 k( 81) = ( -0.2325452 0.2325452 0.3592343), wk = 0.0031056 k( 82) = ( -0.2395835 0.2395835 0.3521960), wk = 0.0031056 k( 83) = ( -0.2466217 0.2466217 0.3451577), wk = 0.0031056 k( 84) = ( -0.2536600 0.2536600 0.3381194), wk = 0.0031056 k( 85) = ( -0.2606983 0.2606983 0.3310812), wk = 0.0031056 k( 86) = ( -0.2677366 0.2677366 0.3240429), wk = 0.0031056 k( 87) = ( -0.2747749 0.2747749 0.3170046), wk = 0.0031056 k( 88) = ( -0.2818132 0.2818132 0.3099663), wk = 0.0031056 k( 89) = ( -0.2888515 0.2888515 0.3029280), wk = 0.0031056 k( 90) = ( -0.2958897 0.2958897 0.2958897), wk = 0.0031056 k( 91) = ( -0.2958897 0.2958897 0.2958897), wk = 0.0031056 k( 92) = ( -0.2886729 0.2886729 0.2886729), wk = 0.0031056 k( 93) = ( -0.2814561 0.2814561 0.2814561), wk = 0.0031056 k( 94) = ( -0.2742393 0.2742393 0.2742393), wk = 0.0031056 k( 95) = ( -0.2670224 0.2670224 0.2670224), wk = 0.0031056 k( 96) = ( -0.2598056 0.2598056 0.2598056), wk = 0.0031056 k( 97) = ( -0.2525888 0.2525888 0.2525888), wk = 0.0031056 k( 98) = ( -0.2453720 0.2453720 0.2453720), wk = 0.0031056 k( 99) = ( -0.2381552 0.2381552 0.2381552), wk = 0.0031056 k( 100) = ( -0.2309383 0.2309383 0.2309383), wk = 0.0031056 k( 101) = ( -0.2237215 0.2237215 0.2237215), wk = 0.0031056 k( 102) = ( -0.2165047 0.2165047 0.2165047), wk = 0.0031056 k( 103) = ( -0.2092879 0.2092879 0.2092879), wk = 0.0031056 k( 104) = ( -0.2020710 0.2020710 0.2020710), wk = 0.0031056 k( 105) = ( -0.1948542 0.1948542 0.1948542), wk = 0.0031056 k( 106) = ( -0.1876374 0.1876374 0.1876374), wk = 0.0031056 k( 107) = ( -0.1804206 0.1804206 0.1804206), wk = 0.0031056 k( 108) = ( -0.1732037 0.1732037 0.1732038), wk = 0.0031056 k( 109) = ( -0.1659869 0.1659869 0.1659869), wk = 0.0031056 k( 110) = ( -0.1587701 0.1587701 0.1587701), wk = 0.0031056 k( 111) = ( -0.1515533 0.1515533 0.1515533), wk = 0.0031056 k( 112) = ( -0.1443365 0.1443365 0.1443365), wk = 0.0031056 k( 113) = ( -0.1371196 0.1371196 0.1371196), wk = 0.0031056 k( 114) = ( -0.1299028 0.1299028 0.1299028), wk = 0.0031056 k( 115) = ( -0.1226860 0.1226860 0.1226860), wk = 0.0031056 k( 116) = ( -0.1154692 0.1154692 0.1154692), wk = 0.0031056 k( 117) = ( -0.1082523 0.1082523 0.1082523), wk = 0.0031056 k( 118) = ( -0.1010355 0.1010355 0.1010355), wk = 0.0031056 k( 119) = ( -0.0938187 0.0938187 0.0938187), wk = 0.0031056 k( 120) = ( -0.0866019 0.0866019 0.0866019), wk = 0.0031056 k( 121) = ( -0.0793850 0.0793851 0.0793850), wk = 0.0031056 k( 122) = ( -0.0721682 0.0721682 0.0721682), wk = 0.0031056 k( 123) = ( -0.0649514 0.0649514 0.0649514), wk = 0.0031056 k( 124) = ( -0.0577346 0.0577346 0.0577346), wk = 0.0031056 k( 125) = ( -0.0505178 0.0505178 0.0505178), wk = 0.0031056 k( 126) = ( -0.0433009 0.0433009 0.0433009), wk = 0.0031056 k( 127) = ( -0.0360841 0.0360841 0.0360841), wk = 0.0031056 k( 128) = ( -0.0288673 0.0288673 0.0288673), wk = 0.0031056 k( 129) = ( -0.0216505 0.0216505 0.0216505), wk = 0.0031056 k( 130) = ( -0.0144336 0.0144336 0.0144337), wk = 0.0031056 k( 131) = ( -0.0072168 0.0072168 0.0072168), wk = 0.0031056 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 134) = ( 0.0166667 0.0166667 -0.0166667), wk = 0.0031056 k( 135) = ( 0.0333333 0.0333333 -0.0333333), wk = 0.0031056 k( 136) = ( 0.0500000 0.0500000 -0.0500000), wk = 0.0031056 k( 137) = ( 0.0666667 0.0666667 -0.0666667), wk = 0.0031056 k( 138) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0031056 k( 139) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0031056 k( 140) = ( 0.1166667 0.1166667 -0.1166667), wk = 0.0031056 k( 141) = ( 0.1333333 0.1333333 -0.1333333), wk = 0.0031056 k( 142) = ( 0.1500000 0.1500000 -0.1500000), wk = 0.0031056 k( 143) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0031056 k( 144) = ( 0.1833333 0.1833333 -0.1833333), wk = 0.0031056 k( 145) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0031056 k( 146) = ( 0.2166667 0.2166667 -0.2166667), wk = 0.0031056 k( 147) = ( 0.2333333 0.2333333 -0.2333333), wk = 0.0031056 k( 148) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0031056 k( 149) = ( 0.2666667 0.2666667 -0.2666667), wk = 0.0031056 k( 150) = ( 0.2833333 0.2833333 -0.2833333), wk = 0.0031056 k( 151) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0031056 k( 152) = ( 0.3166667 0.3166667 -0.3166667), wk = 0.0031056 k( 153) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0031056 k( 154) = ( 0.3500000 0.3500000 -0.3500000), wk = 0.0031056 k( 155) = ( 0.3666667 0.3666667 -0.3666667), wk = 0.0031056 k( 156) = ( 0.3833333 0.3833333 -0.3833333), wk = 0.0031056 k( 157) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0031056 k( 158) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0031056 k( 159) = ( 0.4333333 0.4333333 -0.4333333), wk = 0.0031056 k( 160) = ( 0.4500000 0.4500000 -0.4500000), wk = 0.0031056 k( 161) = ( 0.4666667 0.4666667 -0.4666667), wk = 0.0031056 k( 162) = ( 0.4833333 0.4833333 -0.4833333), wk = 0.0031056 k( 163) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031056 k( 164) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031056 k( 165) = ( 0.4929617 0.5070383 -0.4929617), wk = 0.0031056 k( 166) = ( 0.4859234 0.5140766 -0.4859234), wk = 0.0031056 k( 167) = ( 0.4788851 0.5211149 -0.4788852), wk = 0.0031056 k( 168) = ( 0.4718469 0.5281531 -0.4718469), wk = 0.0031056 k( 169) = ( 0.4648086 0.5351914 -0.4648086), wk = 0.0031056 k( 170) = ( 0.4577703 0.5422297 -0.4577703), wk = 0.0031056 k( 171) = ( 0.4507320 0.5492680 -0.4507320), wk = 0.0031056 k( 172) = ( 0.4436937 0.5563063 -0.4436937), wk = 0.0031056 k( 173) = ( 0.4366554 0.5633446 -0.4366554), wk = 0.0031056 k( 174) = ( 0.4296172 0.5703828 -0.4296172), wk = 0.0031056 k( 175) = ( 0.4225789 0.5774211 -0.4225789), wk = 0.0031056 k( 176) = ( 0.4155406 0.5844594 -0.4155406), wk = 0.0031056 k( 177) = ( 0.4085023 0.5914977 -0.4085023), wk = 0.0031056 k( 178) = ( 0.4014640 0.5985360 -0.4014640), wk = 0.0031056 k( 179) = ( 0.3944257 0.6055743 -0.3944257), wk = 0.0031056 k( 180) = ( 0.3873874 0.6126126 -0.3873874), wk = 0.0031056 k( 181) = ( 0.3803492 0.6196508 -0.3803492), wk = 0.0031056 k( 182) = ( 0.3733109 0.6266891 -0.3733109), wk = 0.0031056 k( 183) = ( 0.3662726 0.6337274 -0.3662726), wk = 0.0031056 k( 184) = ( 0.3592343 0.6407657 -0.3592343), wk = 0.0031056 k( 185) = ( 0.3521960 0.6478040 -0.3521960), wk = 0.0031056 k( 186) = ( 0.3451577 0.6548423 -0.3451577), wk = 0.0031056 k( 187) = ( 0.3381194 0.6618805 -0.3381194), wk = 0.0031056 k( 188) = ( 0.3310812 0.6689188 -0.3310812), wk = 0.0031056 k( 189) = ( 0.3240429 0.6759571 -0.3240429), wk = 0.0031056 k( 190) = ( 0.3170046 0.6829954 -0.3170046), wk = 0.0031056 k( 191) = ( 0.3099663 0.6900337 -0.3099663), wk = 0.0031056 k( 192) = ( 0.3029280 0.6970720 -0.3029280), wk = 0.0031056 k( 193) = ( 0.2958897 0.7041103 -0.2958897), wk = 0.0031056 k( 194) = ( 0.2958897 0.7041103 -0.2958897), wk = 0.0031056 k( 195) = ( 0.2773966 0.6913534 -0.2773966), wk = 0.0031056 k( 196) = ( 0.2589035 0.6785965 -0.2589035), wk = 0.0031056 k( 197) = ( 0.2404104 0.6658396 -0.2404104), wk = 0.0031056 k( 198) = ( 0.2219173 0.6530827 -0.2219173), wk = 0.0031056 k( 199) = ( 0.2034242 0.6403258 -0.2034242), wk = 0.0031056 k( 200) = ( 0.1849311 0.6275689 -0.1849311), wk = 0.0031056 k( 201) = ( 0.1664380 0.6148120 -0.1664380), wk = 0.0031056 k( 202) = ( 0.1479449 0.6020551 -0.1479449), wk = 0.0031056 k( 203) = ( 0.1294518 0.5892982 -0.1294518), wk = 0.0031056 k( 204) = ( 0.1109587 0.5765413 -0.1109586), wk = 0.0031056 k( 205) = ( 0.0924655 0.5637845 -0.0924655), wk = 0.0031056 k( 206) = ( 0.0739724 0.5510276 -0.0739724), wk = 0.0031056 k( 207) = ( 0.0554793 0.5382707 -0.0554793), wk = 0.0031056 k( 208) = ( 0.0369862 0.5255138 -0.0369862), wk = 0.0031056 k( 209) = ( 0.0184931 0.5127569 -0.0184931), wk = 0.0031056 k( 210) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 211) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 212) = ( 0.0071429 0.4928571 0.0071429), wk = 0.0031056 k( 213) = ( 0.0142857 0.4857143 0.0142857), wk = 0.0031056 k( 214) = ( 0.0214286 0.4785714 0.0214286), wk = 0.0031056 k( 215) = ( 0.0285714 0.4714286 0.0285714), wk = 0.0031056 k( 216) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0031056 k( 217) = ( 0.0428571 0.4571429 0.0428571), wk = 0.0031056 k( 218) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0031056 k( 219) = ( 0.0571429 0.4428571 0.0571429), wk = 0.0031056 k( 220) = ( 0.0642857 0.4357143 0.0642857), wk = 0.0031056 k( 221) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0031056 k( 222) = ( 0.0785714 0.4214286 0.0785714), wk = 0.0031056 k( 223) = ( 0.0857143 0.4142857 0.0857143), wk = 0.0031056 k( 224) = ( 0.0928571 0.4071429 0.0928571), wk = 0.0031056 k( 225) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0031056 k( 226) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0031056 k( 227) = ( 0.1142857 0.3857143 0.1142857), wk = 0.0031056 k( 228) = ( 0.1214286 0.3785714 0.1214286), wk = 0.0031056 k( 229) = ( 0.1285714 0.3714286 0.1285714), wk = 0.0031056 k( 230) = ( 0.1357143 0.3642857 0.1357143), wk = 0.0031056 k( 231) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0031056 k( 232) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0031056 k( 233) = ( 0.1571429 0.3428571 0.1571429), wk = 0.0031056 k( 234) = ( 0.1642857 0.3357143 0.1642857), wk = 0.0031056 k( 235) = ( 0.1714286 0.3285714 0.1714286), wk = 0.0031056 k( 236) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0031056 k( 237) = ( 0.1857143 0.3142857 0.1857143), wk = 0.0031056 k( 238) = ( 0.1928571 0.3071429 0.1928571), wk = 0.0031056 k( 239) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0031056 k( 240) = ( 0.2071429 0.2928571 0.2071429), wk = 0.0031056 k( 241) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0031056 k( 242) = ( 0.2214286 0.2785714 0.2214286), wk = 0.0031056 k( 243) = ( 0.2285714 0.2714286 0.2285714), wk = 0.0031056 k( 244) = ( 0.2357143 0.2642857 0.2357143), wk = 0.0031056 k( 245) = ( 0.2428571 0.2571429 0.2428571), wk = 0.0031056 k( 246) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 247) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 248) = ( 0.2638889 0.2638889 0.2310122), wk = 0.0031056 k( 249) = ( 0.2777778 0.2777778 0.2120245), wk = 0.0031056 k( 250) = ( 0.2916667 0.2916667 0.1930367), wk = 0.0031056 k( 251) = ( 0.3055556 0.3055556 0.1740490), wk = 0.0031056 k( 252) = ( 0.3194444 0.3194444 0.1550613), wk = 0.0031056 k( 253) = ( 0.3333333 0.3333333 0.1360735), wk = 0.0031056 k( 254) = ( 0.3472222 0.3472222 0.1170858), wk = 0.0031056 k( 255) = ( 0.3611111 0.3611111 0.0980980), wk = 0.0031056 k( 256) = ( 0.3750000 0.3750000 0.0791103), wk = 0.0031056 k( 257) = ( 0.3888889 0.3888889 0.0601225), wk = 0.0031056 k( 258) = ( 0.4027778 0.4027778 0.0411348), wk = 0.0031056 k( 259) = ( 0.4166667 0.4166667 0.0221470), wk = 0.0031056 k( 260) = ( 0.4305556 0.4305556 0.0031593), wk = 0.0031056 k( 261) = ( 0.4444444 0.4444444 -0.0158285), wk = 0.0031056 k( 262) = ( 0.4583333 0.4583333 -0.0348162), wk = 0.0031056 k( 263) = ( 0.4722222 0.4722222 -0.0538040), wk = 0.0031056 k( 264) = ( 0.4861111 0.4861111 -0.0727917), wk = 0.0031056 k( 265) = ( 0.5000000 0.5000000 -0.0917795), wk = 0.0031056 k( 266) = ( 0.5000000 0.5000000 -0.0917795), wk = 0.0031056 k( 267) = ( 0.5000000 0.5000000 -0.1019850), wk = 0.0031056 k( 268) = ( 0.5000000 0.5000000 -0.1121905), wk = 0.0031056 k( 269) = ( 0.5000000 0.5000000 -0.1223960), wk = 0.0031056 k( 270) = ( 0.5000000 0.5000000 -0.1326015), wk = 0.0031056 k( 271) = ( 0.5000000 0.5000000 -0.1428070), wk = 0.0031056 k( 272) = ( 0.5000000 0.5000000 -0.1530126), wk = 0.0031056 k( 273) = ( 0.5000000 0.5000000 -0.1632181), wk = 0.0031056 k( 274) = ( 0.5000000 0.5000000 -0.1734236), wk = 0.0031056 k( 275) = ( 0.5000000 0.5000000 -0.1836291), wk = 0.0031056 k( 276) = ( 0.5000000 0.5000000 -0.1938346), wk = 0.0031056 k( 277) = ( 0.5000000 0.5000000 -0.2040401), wk = 0.0031056 k( 278) = ( 0.5000000 0.5000000 -0.2142456), wk = 0.0031056 k( 279) = ( 0.5000000 0.5000000 -0.2244511), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 -0.2346567), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 -0.2448622), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 -0.2550677), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 -0.2652732), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 -0.2754787), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 -0.2856842), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 -0.2958897), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 -0.3060953), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 -0.3163008), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 -0.3265063), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 -0.3367118), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 -0.3469173), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 -0.3571228), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 -0.3673283), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 -0.3775338), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 -0.3877394), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 -0.3979449), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 -0.4081504), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 -0.4183559), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 -0.4285614), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 -0.4387669), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 -0.4489724), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 -0.4591780), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 -0.4693835), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 -0.4795890), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 -0.4897945), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031056 k( 307) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031056 k( 308) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0031056 k( 309) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0031056 k( 310) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0031056 k( 311) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0031056 k( 312) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0031056 k( 313) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0031056 k( 314) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0031056 k( 315) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0031056 k( 316) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0031056 k( 317) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0031056 k( 318) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0031056 k( 319) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0031056 k( 320) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0031056 k( 321) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0031056 k( 322) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 Dense grid: 34245 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 31963 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 240, 48) NL pseudopotentials 0.24 Mb ( 120, 131) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 952) G-vector shells 0.00 Mb ( 447) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 240, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 131, 2, 48) The potential is recalculated from file : ./BaxAgGex2.save/charge-density.dat Starting wfc are 62 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 4.8 secs Computing kpt #: 5 total cpu time spent up to now is 5.3 secs Computing kpt #: 6 total cpu time spent up to now is 5.8 secs Computing kpt #: 7 total cpu time spent up to now is 6.3 secs Computing kpt #: 8 total cpu time spent up to now is 6.9 secs Computing kpt #: 9 total cpu time spent up to now is 7.4 secs Computing kpt #: 10 total cpu time spent up to now is 7.9 secs Computing kpt #: 11 total cpu time spent up to now is 8.5 secs Computing kpt #: 12 total cpu time spent up to now is 9.0 secs Computing kpt #: 13 total cpu time spent up to now is 9.5 secs Computing kpt #: 14 total cpu time spent up to now is 10.1 secs Computing kpt #: 15 total cpu time spent up to now is 10.6 secs Computing kpt #: 16 total cpu time spent up to now is 11.2 secs Computing kpt #: 17 total cpu time spent up to now is 11.7 secs Computing kpt #: 18 total cpu time spent up to now is 12.2 secs Computing kpt #: 19 total cpu time spent up to now is 12.8 secs Computing kpt #: 20 total cpu time spent up to now is 13.3 secs Computing kpt #: 21 total cpu time spent up to now is 13.8 secs Computing kpt #: 22 total cpu time spent up to now is 14.3 secs Computing kpt #: 23 total cpu time spent up to now is 14.9 secs Computing kpt #: 24 total cpu time spent up to now is 15.4 secs Computing kpt #: 25 total cpu time spent up to now is 15.9 secs Computing kpt #: 26 total cpu time spent up to now is 16.5 secs Computing kpt #: 27 total cpu time spent up to now is 17.1 secs Computing kpt #: 28 total cpu time spent up to now is 17.7 secs Computing kpt #: 29 total cpu time spent up to now is 18.2 secs Computing kpt #: 30 total cpu time spent up to now is 18.8 secs Computing kpt #: 31 total cpu time spent up to now is 19.4 secs Computing kpt #: 32 total cpu time spent up to now is 19.9 secs Computing kpt #: 33 total cpu time spent up to now is 20.5 secs Computing kpt #: 34 total cpu time spent up to now is 21.0 secs Computing kpt #: 35 total cpu time spent up to now is 21.5 secs Computing kpt #: 36 total cpu time spent up to now is 22.1 secs Computing kpt #: 37 total cpu time spent up to now is 22.6 secs Computing kpt #: 38 total cpu time spent up to now is 23.1 secs Computing kpt #: 39 total cpu time spent up to now is 23.6 secs Computing kpt #: 40 total cpu time spent up to now is 24.1 secs Computing kpt #: 41 total cpu time spent up to now is 24.6 secs Computing kpt #: 42 total cpu time spent up to now is 25.1 secs Computing kpt #: 43 total cpu time spent up to now is 25.6 secs Computing kpt #: 44 total cpu time spent up to now is 26.1 secs Computing kpt #: 45 total cpu time spent up to now is 26.6 secs Computing kpt #: 46 total cpu time spent up to now is 27.1 secs Computing kpt #: 47 total cpu time spent up to now is 27.6 secs Computing kpt #: 48 total cpu time spent up to now is 28.1 secs Computing kpt #: 49 total cpu time spent up to now is 28.6 secs Computing kpt #: 50 total cpu time spent up to now is 29.1 secs Computing kpt #: 51 total cpu time spent up to now is 29.6 secs Computing kpt #: 52 total cpu time spent up to now is 30.1 secs Computing kpt #: 53 total cpu time spent up to now is 30.6 secs Computing kpt #: 54 total cpu time spent up to now is 31.1 secs Computing kpt #: 55 total cpu time spent up to now is 31.6 secs Computing kpt #: 56 total cpu time spent up to now is 32.2 secs Computing kpt #: 57 total cpu time spent up to now is 32.7 secs Computing kpt #: 58 total cpu time spent up to now is 33.2 secs Computing kpt #: 59 total cpu time spent up to now is 33.7 secs Computing kpt #: 60 total cpu time spent up to now is 34.2 secs Computing kpt #: 61 total cpu time spent up to now is 34.8 secs Computing kpt #: 62 total cpu time spent up to now is 35.3 secs Computing kpt #: 63 total cpu time spent up to now is 36.2 secs Computing kpt #: 64 total cpu time spent up to now is 36.7 secs Computing kpt #: 65 total cpu time spent up to now is 37.2 secs Computing kpt #: 66 total cpu time spent up to now is 37.7 secs Computing kpt #: 67 total cpu time spent up to now is 38.3 secs Computing kpt #: 68 total cpu time spent up to now is 38.8 secs Computing kpt #: 69 total cpu time spent up to now is 39.3 secs Computing kpt #: 70 total cpu time spent up to now is 39.8 secs Computing kpt #: 71 total cpu time spent up to now is 40.3 secs Computing kpt #: 72 total cpu time spent up to now is 40.8 secs Computing kpt #: 73 total cpu time spent up to now is 41.3 secs Computing kpt #: 74 total cpu time spent up to now is 41.8 secs Computing kpt #: 75 total cpu time spent up to now is 42.3 secs Computing kpt #: 76 total cpu time spent up to now is 42.8 secs Computing kpt #: 77 total cpu time spent up to now is 43.4 secs Computing kpt #: 78 total cpu time spent up to now is 43.9 secs Computing kpt #: 79 total cpu time spent up to now is 44.4 secs Computing kpt #: 80 total cpu time spent up to now is 45.0 secs Computing kpt #: 81 total cpu time spent up to now is 45.5 secs Computing kpt #: 82 total cpu time spent up to now is 46.1 secs Computing kpt #: 83 total cpu time spent up to now is 46.6 secs Computing kpt #: 84 total cpu time spent up to now is 47.2 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 48.4 secs Computing kpt #: 87 total cpu time spent up to now is 48.9 secs Computing kpt #: 88 total cpu time spent up to now is 49.5 secs Computing kpt #: 89 total cpu time spent up to now is 50.1 secs Computing kpt #: 90 total cpu time spent up to now is 50.6 secs Computing kpt #: 91 total cpu time spent up to now is 51.1 secs Computing kpt #: 92 total cpu time spent up to now is 51.7 secs Computing kpt #: 93 total cpu time spent up to now is 52.2 secs Computing kpt #: 94 total cpu time spent up to now is 52.8 secs Computing kpt #: 95 total cpu time spent up to now is 53.3 secs Computing kpt #: 96 total cpu time spent up to now is 53.9 secs Computing kpt #: 97 total cpu time spent up to now is 54.4 secs Computing kpt #: 98 total cpu time spent up to now is 55.0 secs Computing kpt #: 99 total cpu time spent up to now is 55.6 secs Computing kpt #: 100 total cpu time spent up to now is 56.1 secs Computing kpt #: 101 total cpu time spent up to now is 56.7 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 57.8 secs Computing kpt #: 104 total cpu time spent up to now is 58.4 secs Computing kpt #: 105 total cpu time spent up to now is 59.0 secs Computing kpt #: 106 total cpu time spent up to now is 59.5 secs Computing kpt #: 107 total cpu time spent up to now is 60.1 secs Computing kpt #: 108 total cpu time spent up to now is 60.6 secs Computing kpt #: 109 total cpu time spent up to now is 61.2 secs Computing kpt #: 110 total cpu time spent up to now is 61.8 secs Computing kpt #: 111 total cpu time spent up to now is 62.3 secs Computing kpt #: 112 total cpu time spent up to now is 62.8 secs Computing kpt #: 113 total cpu time spent up to now is 63.4 secs Computing kpt #: 114 total cpu time spent up to now is 64.0 secs Computing kpt #: 115 total cpu time spent up to now is 64.5 secs Computing kpt #: 116 total cpu time spent up to now is 65.1 secs Computing kpt #: 117 total cpu time spent up to now is 65.6 secs Computing kpt #: 118 total cpu time spent up to now is 66.2 secs Computing kpt #: 119 total cpu time spent up to now is 66.7 secs Computing kpt #: 120 total cpu time spent up to now is 67.2 secs Computing kpt #: 121 total cpu time spent up to now is 67.7 secs Computing kpt #: 122 total cpu time spent up to now is 68.2 secs Computing kpt #: 123 total cpu time spent up to now is 68.7 secs Computing kpt #: 124 total cpu time spent up to now is 69.3 secs Computing kpt #: 125 total cpu time spent up to now is 69.8 secs Computing kpt #: 126 total cpu time spent up to now is 70.3 secs Computing kpt #: 127 total cpu time spent up to now is 73.0 secs Computing kpt #: 128 total cpu time spent up to now is 73.5 secs Computing kpt #: 129 total cpu time spent up to now is 74.0 secs Computing kpt #: 130 total cpu time spent up to now is 74.5 secs Computing kpt #: 131 total cpu time spent up to now is 75.1 secs Computing kpt #: 132 total cpu time spent up to now is 75.6 secs Computing kpt #: 133 total cpu time spent up to now is 76.1 secs Computing kpt #: 134 total cpu time spent up to now is 76.6 secs Computing kpt #: 135 total cpu time spent up to now is 77.1 secs Computing kpt #: 136 total cpu time spent up to now is 77.7 secs Computing kpt #: 137 total cpu time spent up to now is 78.2 secs Computing kpt #: 138 total cpu time spent up to now is 78.7 secs Computing kpt #: 139 total cpu time spent up to now is 79.2 secs Computing kpt #: 140 total cpu time spent up to now is 79.7 secs Computing kpt #: 141 total cpu time spent up to now is 80.3 secs Computing kpt #: 142 total cpu time spent up to now is 80.8 secs Computing kpt #: 143 total cpu time spent up to now is 81.3 secs Computing kpt #: 144 total cpu time spent up to now is 81.9 secs Computing kpt #: 145 total cpu time spent up to now is 82.4 secs Computing kpt #: 146 total cpu time spent up to now is 82.9 secs Computing kpt #: 147 total cpu time spent up to now is 83.5 secs Computing kpt #: 148 total cpu time spent up to now is 84.0 secs Computing kpt #: 149 total cpu time spent up to now is 84.6 secs Computing kpt #: 150 total cpu time spent up to now is 85.3 secs Computing kpt #: 151 total cpu time spent up to now is 85.9 secs Computing kpt #: 152 total cpu time spent up to now is 86.5 secs Computing kpt #: 153 total cpu time spent up to now is 87.1 secs Computing kpt #: 154 total cpu time spent up to now is 87.6 secs Computing kpt #: 155 total cpu time spent up to now is 88.1 secs Computing kpt #: 156 total cpu time spent up to now is 88.6 secs Computing kpt #: 157 total cpu time spent up to now is 89.1 secs Computing kpt #: 158 total cpu time spent up to now is 89.7 secs Computing kpt #: 159 total cpu time spent up to now is 90.2 secs Computing kpt #: 160 total cpu time spent up to now is 90.7 secs Computing kpt #: 161 total cpu time spent up to now is 91.2 secs Computing kpt #: 162 total cpu time spent up to now is 91.7 secs Computing kpt #: 163 total cpu time spent up to now is 92.2 secs Computing kpt #: 164 total cpu time spent up to now is 92.7 secs Computing kpt #: 165 total cpu time spent up to now is 93.2 secs Computing kpt #: 166 total cpu time spent up to now is 93.7 secs Computing kpt #: 167 total cpu time spent up to now is 94.3 secs Computing kpt #: 168 total cpu time spent up to now is 94.8 secs Computing kpt #: 169 total cpu time spent up to now is 95.4 secs Computing kpt #: 170 total cpu time spent up to now is 95.9 secs Computing kpt #: 171 total cpu time spent up to now is 96.4 secs Computing kpt #: 172 total cpu time spent up to now is 97.0 secs Computing kpt #: 173 total cpu time spent up to now is 97.5 secs Computing kpt #: 174 total cpu time spent up to now is 98.1 secs Computing kpt #: 175 total cpu time spent up to now is 98.7 secs Computing kpt #: 176 total cpu time spent up to now is 99.3 secs Computing kpt #: 177 total cpu time spent up to now is 99.8 secs Computing kpt #: 178 total cpu time spent up to now is 100.4 secs Computing kpt #: 179 total cpu time spent up to now is 101.0 secs Computing kpt #: 180 total cpu time spent up to now is 101.5 secs Computing kpt #: 181 total cpu time spent up to now is 102.0 secs Computing kpt #: 182 total cpu time spent up to now is 102.6 secs Computing kpt #: 183 total cpu time spent up to now is 103.1 secs Computing kpt #: 184 total cpu time spent up to now is 103.7 secs Computing kpt #: 185 total cpu time spent up to now is 104.2 secs Computing kpt #: 186 total cpu time spent up to now is 104.7 secs Computing kpt #: 187 total cpu time spent up to now is 105.3 secs Computing kpt #: 188 total cpu time spent up to now is 107.4 secs Computing kpt #: 189 total cpu time spent up to now is 108.0 secs Computing kpt #: 190 total cpu time spent up to now is 108.5 secs Computing kpt #: 191 total cpu time spent up to now is 109.1 secs Computing kpt #: 192 total cpu time spent up to now is 109.6 secs Computing kpt #: 193 total cpu time spent up to now is 110.2 secs Computing kpt #: 194 total cpu time spent up to now is 110.7 secs Computing kpt #: 195 total cpu time spent up to now is 111.3 secs Computing kpt #: 196 total cpu time spent up to now is 111.8 secs Computing kpt #: 197 total cpu time spent up to now is 112.3 secs Computing kpt #: 198 total cpu time spent up to now is 112.8 secs Computing kpt #: 199 total cpu time spent up to now is 113.4 secs Computing kpt #: 200 total cpu time spent up to now is 113.9 secs Computing kpt #: 201 total cpu time spent up to now is 114.4 secs Computing kpt #: 202 total cpu time spent up to now is 114.9 secs Computing kpt #: 203 total cpu time spent up to now is 115.4 secs Computing kpt #: 204 total cpu time spent up to now is 116.0 secs Computing kpt #: 205 total cpu time spent up to now is 116.5 secs Computing kpt #: 206 total cpu time spent up to now is 117.0 secs Computing kpt #: 207 total cpu time spent up to now is 117.6 secs Computing kpt #: 208 total cpu time spent up to now is 118.1 secs Computing kpt #: 209 total cpu time spent up to now is 118.6 secs Computing kpt #: 210 total cpu time spent up to now is 119.2 secs Computing kpt #: 211 total cpu time spent up to now is 119.8 secs Computing kpt #: 212 total cpu time spent up to now is 120.3 secs Computing kpt #: 213 total cpu time spent up to now is 120.8 secs Computing kpt #: 214 total cpu time spent up to now is 121.4 secs Computing kpt #: 215 total cpu time spent up to now is 121.9 secs Computing kpt #: 216 total cpu time spent up to now is 122.5 secs Computing kpt #: 217 total cpu time spent up to now is 123.0 secs Computing kpt #: 218 total cpu time spent up to now is 123.5 secs Computing kpt #: 219 total cpu time spent up to now is 124.1 secs Computing kpt #: 220 total cpu time spent up to now is 124.6 secs Computing kpt #: 221 total cpu time spent up to now is 125.1 secs Computing kpt #: 222 total cpu time spent up to now is 125.7 secs Computing kpt #: 223 total cpu time spent up to now is 126.2 secs Computing kpt #: 224 total cpu time spent up to now is 126.8 secs Computing kpt #: 225 total cpu time spent up to now is 127.4 secs Computing kpt #: 226 total cpu time spent up to now is 127.9 secs Computing kpt #: 227 total cpu time spent up to now is 128.6 secs Computing kpt #: 228 total cpu time spent up to now is 129.2 secs Computing kpt #: 229 total cpu time spent up to now is 129.7 secs Computing kpt #: 230 total cpu time spent up to now is 130.3 secs Computing kpt #: 231 total cpu time spent up to now is 130.9 secs Computing kpt #: 232 total cpu time spent up to now is 131.5 secs Computing kpt #: 233 total cpu time spent up to now is 132.0 secs Computing kpt #: 234 total cpu time spent up to now is 132.5 secs Computing kpt #: 235 total cpu time spent up to now is 133.1 secs Computing kpt #: 236 total cpu time spent up to now is 133.6 secs Computing kpt #: 237 total cpu time spent up to now is 134.2 secs Computing kpt #: 238 total cpu time spent up to now is 134.7 secs Computing kpt #: 239 total cpu time spent up to now is 135.2 secs Computing kpt #: 240 total cpu time spent up to now is 135.8 secs Computing kpt #: 241 total cpu time spent up to now is 136.4 secs Computing kpt #: 242 total cpu time spent up to now is 137.1 secs Computing kpt #: 243 total cpu time spent up to now is 137.7 secs Computing kpt #: 244 total cpu time spent up to now is 138.3 secs Computing kpt #: 245 total cpu time spent up to now is 139.0 secs Computing kpt #: 246 total cpu time spent up to now is 139.7 secs Computing kpt #: 247 total cpu time spent up to now is 140.3 secs Computing kpt #: 248 total cpu time spent up to now is 141.0 secs Computing kpt #: 249 total cpu time spent up to now is 141.6 secs Computing kpt #: 250 total cpu time spent up to now is 142.3 secs Computing kpt #: 251 total cpu time spent up to now is 142.9 secs Computing kpt #: 252 total cpu time spent up to now is 143.6 secs Computing kpt #: 253 total cpu time spent up to now is 144.2 secs Computing kpt #: 254 total cpu time spent up to now is 144.8 secs Computing kpt #: 255 total cpu time spent up to now is 145.3 secs Computing kpt #: 256 total cpu time spent up to now is 145.9 secs Computing kpt #: 257 total cpu time spent up to now is 146.4 secs Computing kpt #: 258 total cpu time spent up to now is 147.0 secs Computing kpt #: 259 total cpu time spent up to now is 147.5 secs Computing kpt #: 260 total cpu time spent up to now is 148.0 secs Computing kpt #: 261 total cpu time spent up to now is 148.6 secs Computing kpt #: 262 total cpu time spent up to now is 149.1 secs Computing kpt #: 263 total cpu time spent up to now is 149.6 secs Computing kpt #: 264 total cpu time spent up to now is 150.2 secs Computing kpt #: 265 total cpu time spent up to now is 150.7 secs Computing kpt #: 266 total cpu time spent up to now is 151.2 secs Computing kpt #: 267 total cpu time spent up to now is 151.7 secs Computing kpt #: 268 total cpu time spent up to now is 152.2 secs Computing kpt #: 269 total cpu time spent up to now is 152.8 secs Computing kpt #: 270 total cpu time spent up to now is 153.3 secs Computing kpt #: 271 total cpu time spent up to now is 153.8 secs Computing kpt #: 272 total cpu time spent up to now is 154.4 secs Computing kpt #: 273 total cpu time spent up to now is 154.9 secs Computing kpt #: 274 total cpu time spent up to now is 155.4 secs Computing kpt #: 275 total cpu time spent up to now is 156.0 secs Computing kpt #: 276 total cpu time spent up to now is 156.5 secs Computing kpt #: 277 total cpu time spent up to now is 157.1 secs Computing kpt #: 278 total cpu time spent up to now is 157.6 secs Computing kpt #: 279 total cpu time spent up to now is 158.1 secs Computing kpt #: 280 total cpu time spent up to now is 158.6 secs Computing kpt #: 281 total cpu time spent up to now is 159.2 secs Computing kpt #: 282 total cpu time spent up to now is 159.7 secs Computing kpt #: 283 total cpu time spent up to now is 160.2 secs Computing kpt #: 284 total cpu time spent up to now is 160.7 secs Computing kpt #: 285 total cpu time spent up to now is 161.3 secs Computing kpt #: 286 total cpu time spent up to now is 161.8 secs Computing kpt #: 287 total cpu time spent up to now is 162.3 secs Computing kpt #: 288 total cpu time spent up to now is 162.9 secs Computing kpt #: 289 total cpu time spent up to now is 163.4 secs Computing kpt #: 290 total cpu time spent up to now is 163.9 secs Computing kpt #: 291 total cpu time spent up to now is 164.5 secs Computing kpt #: 292 total cpu time spent up to now is 165.0 secs Computing kpt #: 293 total cpu time spent up to now is 165.6 secs Computing kpt #: 294 total cpu time spent up to now is 166.2 secs Computing kpt #: 295 total cpu time spent up to now is 166.7 secs Computing kpt #: 296 total cpu time spent up to now is 167.3 secs Computing kpt #: 297 total cpu time spent up to now is 167.9 secs Computing kpt #: 298 total cpu time spent up to now is 168.4 secs Computing kpt #: 299 total cpu time spent up to now is 169.0 secs Computing kpt #: 300 total cpu time spent up to now is 169.5 secs Computing kpt #: 301 total cpu time spent up to now is 170.1 secs Computing kpt #: 302 total cpu time spent up to now is 170.6 secs Computing kpt #: 303 total cpu time spent up to now is 171.1 secs Computing kpt #: 304 total cpu time spent up to now is 171.6 secs Computing kpt #: 305 total cpu time spent up to now is 172.1 secs Computing kpt #: 306 total cpu time spent up to now is 172.6 secs Computing kpt #: 307 total cpu time spent up to now is 173.1 secs Computing kpt #: 308 total cpu time spent up to now is 173.6 secs Computing kpt #: 309 total cpu time spent up to now is 174.2 secs Computing kpt #: 310 total cpu time spent up to now is 174.7 secs Computing kpt #: 311 total cpu time spent up to now is 175.2 secs Computing kpt #: 312 total cpu time spent up to now is 175.7 secs Computing kpt #: 313 total cpu time spent up to now is 176.3 secs Computing kpt #: 314 total cpu time spent up to now is 176.8 secs Computing kpt #: 315 total cpu time spent up to now is 177.3 secs Computing kpt #: 316 total cpu time spent up to now is 178.0 secs Computing kpt #: 317 total cpu time spent up to now is 178.6 secs Computing kpt #: 318 total cpu time spent up to now is 179.3 secs Computing kpt #: 319 total cpu time spent up to now is 179.9 secs Computing kpt #: 320 total cpu time spent up to now is 180.6 secs Computing kpt #: 321 total cpu time spent up to now is 181.2 secs Computing kpt #: 322 total cpu time spent up to now is 181.9 secs ethr = 2.50E-08, avg # of iterations = 17.4 total cpu time spent up to now is 181.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4045 PWs) bands (ev): -17.5610 -17.5610 -4.2706 -4.2706 -2.3559 -2.3559 -2.2347 -2.2347 -0.3920 -0.3920 1.8965 1.8965 3.8874 3.8874 4.2391 4.2391 4.3124 4.3124 4.4946 4.4946 5.0275 5.0275 5.2188 5.2188 5.3760 5.3760 5.5857 5.5857 5.7949 5.7949 6.1537 6.1537 6.4987 6.4987 8.5327 8.5327 8.5892 8.5892 10.2755 10.2755 10.5054 10.5054 10.6580 10.6580 12.1463 12.1463 12.9812 12.9812 k = 0.0000 0.0000 0.0197 ( 4033 PWs) bands (ev): -17.5610 -17.5610 -4.2708 -4.2708 -2.3561 -2.3561 -2.2355 -2.2355 -0.3898 -0.3898 1.8967 1.8967 3.8885 3.8885 4.2389 4.2389 4.3130 4.3130 4.4947 4.4947 5.0270 5.0270 5.2180 5.2180 5.3758 5.3758 5.5846 5.5846 5.7953 5.7953 6.1526 6.1526 6.4985 6.4985 8.5321 8.5321 8.5878 8.5878 10.2526 10.2526 10.5130 10.5130 10.6651 10.6651 12.1549 12.1549 12.9903 12.9903 k = 0.0000 0.0000 0.0394 ( 4025 PWs) bands (ev): -17.5609 -17.5609 -4.2713 -4.2713 -2.3567 -2.3567 -2.2378 -2.2378 -0.3834 -0.3834 1.8971 1.8971 3.8918 3.8918 4.2383 4.2383 4.3148 4.3148 4.4949 4.4949 5.0254 5.0254 5.2156 5.2156 5.3750 5.3750 5.5813 5.5813 5.7961 5.7961 6.1494 6.1494 6.4978 6.4978 8.5282 8.5282 8.5860 8.5860 10.1995 10.1995 10.5091 10.5091 10.6989 10.6989 12.1804 12.1804 13.0160 13.0160 k = 0.0000 0.0000 0.0591 ( 4017 PWs) bands (ev): -17.5608 -17.5608 -4.2722 -4.2722 -2.3579 -2.3579 -2.2416 -2.2416 -0.3729 -0.3729 1.8978 1.8978 3.8972 3.8972 4.2374 4.2374 4.3176 4.3176 4.4953 4.4953 5.0227 5.0227 5.2118 5.2118 5.3736 5.3736 5.5760 5.5760 5.7972 5.7972 6.1441 6.1441 6.4965 6.4965 8.5159 8.5159 8.5891 8.5891 10.1347 10.1347 10.4727 10.4727 10.7636 10.7636 12.2225 12.2225 13.0543 13.0543 k = 0.0000 0.0000 0.0788 ( 4017 PWs) bands (ev): -17.5606 -17.5606 -4.2734 -4.2734 -2.3595 -2.3595 -2.2467 -2.2467 -0.3583 -0.3583 1.8989 1.8989 3.9047 3.9047 4.2361 4.2361 4.3215 4.3215 4.4958 4.4958 5.0187 5.0187 5.2068 5.2068 5.3717 5.3717 5.5690 5.5690 5.7979 5.7979 6.1369 6.1369 6.4947 6.4947 8.4932 8.4932 8.5998 8.5998 10.0665 10.0665 10.4123 10.4123 10.8462 10.8462 12.2804 12.2804 13.0994 13.0994 k = 0.0000 0.0000 0.0985 ( 4009 PWs) bands (ev): -17.5603 -17.5603 -4.2749 -4.2749 -2.3616 -2.3616 -2.2530 -2.2530 -0.3399 -0.3399 1.9002 1.9002 3.9141 3.9141 4.2343 4.2343 4.3264 4.3264 4.4967 4.4967 5.0134 5.0134 5.2011 5.2011 5.3693 5.3693 5.5604 5.5604 5.7977 5.7977 6.1283 6.1283 6.4923 6.4923 8.4620 8.4620 8.6168 8.6168 9.9979 9.9979 10.3364 10.3364 10.9384 10.9384 12.3531 12.3531 13.1455 13.1455 k = 0.0000 0.0000 0.1181 ( 4009 PWs) bands (ev): -17.5600 -17.5600 -4.2768 -4.2768 -2.3643 -2.3643 -2.2602 -2.2602 -0.3178 -0.3178 1.9018 1.9018 3.9254 3.9254 4.2321 4.2321 4.3324 4.3324 4.4982 4.4982 5.0066 5.0066 5.1949 5.1949 5.3664 5.3664 5.5505 5.5505 5.7958 5.7958 6.1185 6.1185 6.4892 6.4892 8.4244 8.4244 8.6387 8.6387 9.9305 9.9305 10.2504 10.2504 11.0370 11.0370 12.4396 12.4396 13.1882 13.1882 k = 0.0000 0.0000 0.1378 ( 4007 PWs) bands (ev): -17.5596 -17.5596 -4.2789 -4.2789 -2.3675 -2.3675 -2.2682 -2.2682 -0.2925 -0.2925 1.9037 1.9037 3.9382 3.9382 4.2297 4.2297 4.3394 4.3394 4.5002 4.5002 4.9984 4.9984 5.1887 5.1887 5.3629 5.3629 5.5394 5.5394 5.7915 5.7915 6.1082 6.1082 6.4854 6.4854 8.3820 8.3820 8.6647 8.6647 9.8647 9.8647 10.1582 10.1582 11.1403 11.1403 12.5387 12.5387 13.2253 13.2253 k = 0.0000 0.0000 0.1575 ( 3999 PWs) bands (ev): -17.5592 -17.5592 -4.2814 -4.2814 -2.3715 -2.3715 -2.2767 -2.2767 -0.2642 -0.2642 1.9058 1.9058 3.9523 3.9523 4.2269 4.2269 4.3474 4.3474 4.5029 4.5029 4.9887 4.9887 5.1828 5.1828 5.3588 5.3588 5.5274 5.5274 5.7843 5.7843 6.0979 6.0979 6.4807 6.4807 8.3361 8.3361 8.6939 8.6939 9.8009 9.8009 10.0627 10.0627 11.2478 11.2478 12.6494 12.6494 13.2562 13.2562 k = 0.0000 0.0000 0.1772 ( 4003 PWs) bands (ev): -17.5588 -17.5588 -4.2841 -4.2841 -2.3762 -2.3762 -2.2853 -2.2853 -0.2332 -0.2332 1.9082 1.9082 3.9674 3.9674 4.2239 4.2239 4.3564 4.3564 4.5064 4.5064 4.9775 4.9775 5.1773 5.1773 5.3543 5.3543 5.5145 5.5145 5.7733 5.7733 6.0881 6.0881 6.4750 6.4750 8.2878 8.2878 8.7259 8.7259 9.7393 9.7393 9.9661 9.9661 11.3590 11.3590 12.7705 12.7705 13.2813 13.2813 k = 0.0000 0.0000 0.1969 ( 3995 PWs) bands (ev): -17.5583 -17.5583 -4.2870 -4.2870 -2.3817 -2.3817 -2.2939 -2.2939 -0.1999 -0.1999 1.9110 1.9110 3.9829 3.9829 4.2212 4.2212 4.3664 4.3664 4.5109 4.5109 4.9652 4.9652 5.1725 5.1725 5.3493 5.3493 5.5008 5.5008 5.7584 5.7584 6.0794 6.0794 6.4683 6.4683 8.2380 8.2380 8.7600 8.7600 9.6799 9.6799 9.8704 9.8704 11.4736 11.4736 12.9010 12.9010 13.3009 13.3009 k = 0.0000 0.0000 0.2166 ( 3995 PWs) bands (ev): -17.5577 -17.5577 -4.2901 -4.2901 -2.3881 -2.3881 -2.3022 -2.3022 -0.1646 -0.1646 1.9139 1.9139 3.9983 3.9983 4.2191 4.2191 4.3773 4.3773 4.5164 4.5164 4.9520 4.9520 5.1683 5.1683 5.3436 5.3436 5.4862 5.4862 5.7394 5.7394 6.0718 6.0718 6.4605 6.4605 8.1877 8.1877 8.7956 8.7956 9.6228 9.6228 9.7769 9.7769 11.5914 11.5914 13.0398 13.0398 13.3133 13.3133 k = 0.0000 0.0000 0.2363 ( 3993 PWs) bands (ev): -17.5571 -17.5571 -4.2935 -4.2935 -2.3953 -2.3953 -2.3100 -2.3100 -0.1278 -0.1278 1.9171 1.9171 4.0127 4.0127 4.2183 4.2183 4.3892 4.3892 4.5229 4.5229 4.9382 4.9382 5.1648 5.1648 5.3375 5.3375 5.4709 5.4709 5.7164 5.7164 6.0656 6.0656 6.4515 6.4515 8.1374 8.1374 8.8320 8.8320 9.5676 9.5676 9.6870 9.6870 11.7123 11.7123 13.1862 13.1862 13.3091 13.3091 k = 0.0000 0.0000 0.2560 ( 3999 PWs) bands (ev): -17.5565 -17.5565 -4.2970 -4.2970 -2.4032 -2.4032 -2.3173 -2.3173 -0.0897 -0.0897 1.9205 1.9205 4.0251 4.0251 4.2196 4.2196 4.4021 4.4021 4.5304 4.5304 4.9242 4.9242 5.1617 5.1617 5.3307 5.3307 5.4547 5.4547 5.6900 5.6900 6.0607 6.0607 6.4412 6.4412 8.0877 8.0877 8.8687 8.8687 9.5144 9.5144 9.6017 9.6017 11.8361 11.8361 13.2794 13.2794 13.3386 13.3386 k = 0.0000 0.0000 0.2757 ( 3995 PWs) bands (ev): -17.5558 -17.5558 -4.3006 -4.3006 -2.4118 -2.4118 -2.3240 -2.3240 -0.0507 -0.0507 1.9241 1.9241 4.0345 4.0345 4.2241 4.2241 4.4159 4.4159 4.5388 4.5388 4.9105 4.9105 5.1590 5.1590 5.3232 5.3232 5.4377 5.4377 5.6610 5.6610 6.0568 6.0568 6.4296 6.4296 8.0391 8.0391 8.9050 8.9050 9.4623 9.4623 9.5223 9.5223 11.9628 11.9628 13.2412 13.2412 13.3736 13.3736 k = 0.0000 0.0000 0.2954 ( 3985 PWs) bands (ev): -17.5551 -17.5551 -4.3043 -4.3043 -2.4209 -2.4209 -2.3300 -2.3300 -0.0113 -0.0113 1.9280 1.9280 4.0402 4.0402 4.2323 4.2323 4.4305 4.4305 4.5482 4.5482 4.8976 4.8976 5.1564 5.1564 5.3148 5.3148 5.4199 5.4199 5.6302 5.6302 6.0537 6.0537 6.4167 6.4167 7.9919 7.9919 8.9402 8.9402 9.4098 9.4098 9.4509 9.4509 12.0921 12.0921 13.2044 13.2044 13.3790 13.3790 k = 0.0000 0.0000 0.3151 ( 3985 PWs) bands (ev): -17.5544 -17.5544 -4.3081 -4.3081 -2.4302 -2.4302 -2.3356 -2.3356 0.0282 0.0282 1.9320 1.9320 4.0420 4.0420 4.2442 4.2442 4.4457 4.4457 4.5586 4.5586 4.8857 4.8857 5.1536 5.1536 5.3051 5.3051 5.4013 5.4013 5.5988 5.5988 6.0511 6.0511 6.4025 6.4025 7.9464 7.9464 8.9735 8.9735 9.3539 9.3539 9.3908 9.3908 12.2240 12.2240 13.1718 13.1718 13.3827 13.3827 k = 0.0000 0.0000 0.3348 ( 3989 PWs) bands (ev): -17.5536 -17.5536 -4.3120 -4.3120 -2.4397 -2.4397 -2.3407 -2.3407 0.0674 0.0674 1.9363 1.9363 4.0404 4.0404 4.2595 4.2595 4.4612 4.4612 4.5698 4.5698 4.8754 4.8754 5.1501 5.1501 5.2938 5.2938 5.3826 5.3826 5.5678 5.5678 6.0487 6.0487 6.3871 6.3871 7.9027 7.9027 9.0043 9.0043 9.2955 9.2955 9.3412 9.3412 12.3583 12.3583 13.1446 13.1446 13.3836 13.3836 k = 0.0000 0.0000 0.3544 ( 3977 PWs) bands (ev): -17.5528 -17.5528 -4.3159 -4.3159 -2.4490 -2.4490 -2.3454 -2.3454 0.1059 0.1059 1.9407 1.9407 4.0362 4.0362 4.2773 4.2773 4.4766 4.4766 4.5822 4.5822 4.8670 4.8670 5.1454 5.1454 5.2801 5.2801 5.3644 5.3644 5.5383 5.5383 6.0465 6.0465 6.3705 6.3705 7.8611 7.8611 9.0319 9.0319 9.2391 9.2391 9.2975 9.2975 12.4948 12.4948 13.1232 13.1232 13.3812 13.3812 k = 0.0000 0.0000 0.3741 ( 3985 PWs) bands (ev): -17.5520 -17.5520 -4.3198 -4.3198 -2.4582 -2.4582 -2.3499 -2.3499 0.1434 0.1434 1.9453 1.9453 4.0302 4.0302 4.2968 4.2968 4.4912 4.4912 4.5958 4.5958 4.8610 4.8610 5.1385 5.1385 5.2640 5.2640 5.3479 5.3479 5.5112 5.5112 6.0441 6.0441 6.3529 6.3529 7.8214 7.8214 9.0556 9.0556 9.1871 9.1871 9.2576 9.2576 12.6333 12.6333 13.1078 13.1078 13.3748 13.3748 k = 0.0000 0.0000 0.3938 ( 3993 PWs) bands (ev): -17.5512 -17.5512 -4.3236 -4.3236 -2.4669 -2.4669 -2.3540 -2.3540 0.1796 0.1796 1.9500 1.9500 4.0233 4.0233 4.3173 4.3173 4.5043 4.5043 4.6108 4.6108 4.8575 4.8575 5.1280 5.1280 5.2461 5.2461 5.3338 5.3338 5.4870 5.4870 6.0414 6.0414 6.3345 6.3345 7.7839 7.7839 9.0741 9.0741 9.1403 9.1403 9.2209 9.2209 12.7735 12.7735 13.0980 13.0980 13.3637 13.3637 k = 0.0000 0.0000 0.4135 ( 3989 PWs) bands (ev): -17.5504 -17.5504 -4.3274 -4.3274 -2.4752 -2.4752 -2.3580 -2.3580 0.2140 0.2140 1.9549 1.9549 4.0162 4.0162 4.3383 4.3383 4.5152 4.5152 4.6273 4.6273 4.8569 4.8569 5.1121 5.1121 5.2288 5.2288 5.3224 5.3224 5.4659 5.4659 6.0384 6.0384 6.3156 6.3156 7.7484 7.7484 9.0823 9.0823 9.1024 9.1024 9.1883 9.1883 12.9150 12.9150 13.0929 13.0929 13.3475 13.3475 k = 0.0000 0.0000 0.4332 ( 3993 PWs) bands (ev): -17.5495 -17.5495 -4.3312 -4.3312 -2.4830 -2.4830 -2.3618 -2.3618 0.2465 0.2465 1.9598 1.9598 4.0094 4.0094 4.3595 4.3595 4.5235 4.5235 4.6450 4.6450 4.8592 4.8592 5.0899 5.0899 5.2146 5.2146 5.3132 5.3132 5.4478 5.4478 6.0348 6.0348 6.2965 6.2965 7.7149 7.7149 9.0551 9.0551 9.0950 9.0950 9.1621 9.1621 13.0555 13.0555 13.0923 13.0923 13.3262 13.3262 k = 0.0000 0.0000 0.4529 ( 3993 PWs) bands (ev): -17.5487 -17.5487 -4.3348 -4.3348 -2.4902 -2.4902 -2.3653 -2.3653 0.2766 0.2766 1.9649 1.9649 4.0034 4.0034 4.3805 4.3805 4.5290 4.5290 4.6634 4.6634 4.8642 4.8642 5.0623 5.0623 5.2041 5.2041 5.3058 5.3058 5.4324 5.4324 6.0306 6.0306 6.2775 6.2775 7.6834 7.6834 9.0208 9.0208 9.0848 9.0848 9.1468 9.1468 13.0879 13.0879 13.1962 13.1962 13.3038 13.3038 k = 0.0000 0.0000 0.4726 ( 3995 PWs) bands (ev): -17.5478 -17.5478 -4.3383 -4.3383 -2.4967 -2.4967 -2.3688 -2.3688 0.3041 0.3041 1.9700 1.9700 3.9986 3.9986 4.4013 4.4013 4.5316 4.5316 4.6814 4.6814 4.8716 4.8716 5.0318 5.0318 5.1969 5.1969 5.2999 5.2999 5.4197 5.4197 6.0258 6.0258 6.2590 6.2590 7.6537 7.6537 8.9884 8.9884 9.0639 9.0639 9.1402 9.1402 13.0836 13.0836 13.2478 13.2478 13.3616 13.3616 k = 0.0000 0.0000 0.4923 ( 3991 PWs) bands (ev): -17.5469 -17.5469 -4.3417 -4.3417 -2.5025 -2.5025 -2.3721 -2.3721 0.3289 0.3289 1.9752 1.9752 3.9953 3.9953 4.4218 4.4218 4.5315 4.5315 4.6979 4.6979 4.8805 4.8805 5.0019 5.0019 5.1920 5.1920 5.2954 5.2954 5.4094 5.4094 6.0202 6.0202 6.2414 6.2414 7.6259 7.6259 8.9578 8.9578 9.0390 9.0390 9.1351 9.1351 13.0719 13.0719 13.2125 13.2125 13.5007 13.5007 k = 0.0000 0.0000 0.5120 ( 3993 PWs) bands (ev): -17.5461 -17.5461 -4.3449 -4.3449 -2.5077 -2.5077 -2.3752 -2.3752 0.3508 0.3508 1.9804 1.9804 3.9937 3.9937 4.4420 4.4420 4.5287 4.5287 4.7115 4.7115 4.8889 4.8889 4.9765 4.9765 5.1888 5.1888 5.2921 5.2921 5.4013 5.4013 6.0137 6.0137 6.2253 6.2253 7.5998 7.5998 8.9279 8.9279 9.0136 9.0136 9.1283 9.1283 13.0494 13.0494 13.1672 13.1672 13.6441 13.6441 k = 0.0000 0.0000 0.5317 ( 3979 PWs) bands (ev): -17.5452 -17.5452 -4.3480 -4.3480 -2.5121 -2.5121 -2.3782 -2.3782 0.3695 0.3695 1.9856 1.9856 3.9939 3.9939 4.4618 4.4618 4.5231 4.5231 4.7210 4.7210 4.8935 4.8935 4.9610 4.9610 5.1872 5.1872 5.2902 5.2902 5.3955 5.3955 6.0062 6.0062 6.2112 6.2112 7.5754 7.5754 8.8981 8.8981 8.9887 8.9887 9.1186 9.1186 13.0139 13.0139 13.1173 13.1173 13.7867 13.7867 k = 0.0000 0.0000 0.5514 ( 3979 PWs) bands (ev): -17.5444 -17.5444 -4.3509 -4.3509 -2.5159 -2.5159 -2.3810 -2.3810 0.3851 0.3851 1.9907 1.9907 3.9961 3.9961 4.4807 4.4807 4.5147 4.5147 4.7252 4.7252 4.8918 4.8918 4.9588 4.9588 5.1868 5.1868 5.2895 5.2895 5.3916 5.3916 5.9978 5.9978 6.1996 6.1996 7.5525 7.5525 8.8674 8.8674 8.9646 8.9646 9.1062 9.1062 12.9654 12.9654 13.0661 13.0661 13.9249 13.9249 k = 0.0000 0.0000 0.5710 ( 3987 PWs) bands (ev): -17.5436 -17.5436 -4.3536 -4.3536 -2.5190 -2.5190 -2.3837 -2.3837 0.3976 0.3976 1.9959 1.9959 4.0002 4.0002 4.4926 4.4926 4.5093 4.5093 4.7245 4.7245 4.8881 4.8881 4.9656 4.9656 5.1880 5.1880 5.2901 5.2901 5.3897 5.3897 5.9882 5.9882 6.1912 6.1912 7.5311 7.5311 8.8349 8.8349 8.9412 8.9412 9.0911 9.0911 12.9053 12.9053 13.0168 13.0168 14.0424 14.0424 k = 0.0000 0.0000 0.5907 ( 3989 PWs) bands (ev): -17.5428 -17.5428 -4.3562 -4.3562 -2.5215 -2.5215 -2.3862 -2.3862 0.4069 0.4069 2.0009 2.0009 4.0061 4.0061 4.4806 4.4806 4.5234 4.5234 4.7208 4.7208 4.8868 4.8868 4.9752 4.9752 5.1907 5.1907 5.2921 5.2921 5.3898 5.3898 5.9776 5.9776 6.1866 6.1866 7.5112 7.5112 8.7999 8.7999 8.9183 8.9183 9.0738 9.0738 12.8366 12.8366 12.9724 12.9724 14.1065 14.1065 k = 0.0000 0.0000 0.6104 ( 3989 PWs) bands (ev): -17.5420 -17.5420 -4.3585 -4.3585 -2.5233 -2.5233 -2.3885 -2.3885 0.4133 0.4133 2.0059 2.0059 4.0139 4.0139 4.4600 4.4600 4.5418 4.5418 4.7166 4.7166 4.8883 4.8883 4.9845 4.9845 5.1948 5.1948 5.2954 5.2954 5.3917 5.3917 5.9659 5.9659 6.1865 6.1865 7.4926 7.4926 8.7615 8.7615 8.8960 8.8960 9.0546 9.0546 12.7626 12.7626 12.9351 12.9351 14.1021 14.1021 k = 0.0000 0.0000 0.6301 ( 3987 PWs) bands (ev): -17.5412 -17.5412 -4.3607 -4.3607 -2.5246 -2.5246 -2.3907 -2.3907 0.4168 0.4168 2.0108 2.0108 4.0233 4.0233 4.4354 4.4354 4.5603 4.5603 4.7139 4.7139 4.8915 4.8915 4.9923 4.9923 5.1998 5.1998 5.3000 5.3000 5.3952 5.3952 5.9531 5.9531 6.1915 6.1915 7.4753 7.4753 8.7188 8.7188 8.8742 8.8742 9.0341 9.0341 12.6859 12.6859 12.9066 12.9066 14.0766 14.0766 k = 0.0000 0.0000 0.6498 ( 3975 PWs) bands (ev): -17.5405 -17.5405 -4.3628 -4.3628 -2.5254 -2.5254 -2.3926 -2.3926 0.4176 0.4176 2.0155 2.0155 4.0341 4.0341 4.4081 4.4081 4.5786 4.5786 4.7137 4.7137 4.8954 4.8954 4.9981 4.9981 5.2054 5.2054 5.3058 5.3058 5.4000 5.4000 5.9394 5.9394 6.2022 6.2022 7.4592 7.4592 8.6710 8.6710 8.8531 8.8531 9.0127 9.0127 12.6088 12.6088 12.8885 12.8885 14.0514 14.0514 k = 0.0000 0.0000 0.6695 ( 3975 PWs) bands (ev): -17.5398 -17.5398 -4.3646 -4.3646 -2.5258 -2.5258 -2.3944 -2.3944 0.4161 0.4161 2.0201 2.0201 4.0459 4.0459 4.3789 4.3789 4.5965 4.5965 4.7163 4.7163 4.8993 4.8993 5.0022 5.0022 5.2108 5.2108 5.3128 5.3128 5.4059 5.4059 5.9249 5.9249 6.2191 6.2191 7.4443 7.4443 8.6175 8.6175 8.8328 8.8328 8.9907 8.9907 12.5327 12.5327 12.8817 12.8817 14.0287 14.0287 k = 0.0000 0.0000 0.6892 ( 3969 PWs) bands (ev): -17.5391 -17.5391 -4.3663 -4.3663 -2.5257 -2.5257 -2.3960 -2.3960 0.4125 0.4125 2.0244 2.0244 4.0586 4.0586 4.3490 4.3490 4.6137 4.6137 4.7217 4.7217 4.9026 4.9026 5.0049 5.0049 5.2155 5.2155 5.3209 5.3209 5.4122 5.4122 5.9096 5.9096 6.2427 6.2427 7.4306 7.4306 8.5579 8.5579 8.8136 8.8136 8.9686 8.9686 12.4588 12.4588 12.8871 12.8871 14.0085 14.0085 k = 0.0000 0.0000 0.7089 ( 3969 PWs) bands (ev): -17.5385 -17.5385 -4.3678 -4.3678 -2.5253 -2.5253 -2.3974 -2.3974 0.4071 0.4071 2.0286 2.0286 4.0717 4.0717 4.3191 4.3191 4.6302 4.6302 4.7295 4.7295 4.9052 4.9052 5.0066 5.0066 5.2191 5.2191 5.3298 5.3298 5.4186 5.4186 5.8938 5.8938 6.2733 6.2733 7.4179 7.4179 8.4920 8.4920 8.7955 8.7955 8.9468 8.9468 12.3879 12.3879 12.9050 12.9050 13.9904 13.9904 k = 0.0000 0.0000 0.7286 ( 3971 PWs) bands (ev): -17.5378 -17.5378 -4.3691 -4.3691 -2.5247 -2.5247 -2.3985 -2.3985 0.4002 0.4002 2.0326 2.0326 4.0850 4.0850 4.2899 4.2899 4.6459 4.6459 4.7394 4.7394 4.9071 4.9071 5.0077 5.0077 5.2214 5.2214 5.3394 5.3394 5.4245 5.4245 5.8777 5.8777 6.3110 6.3110 7.4063 7.4063 8.4198 8.4198 8.7787 8.7787 8.9256 8.9256 12.3205 12.3205 12.9353 12.9353 13.9744 13.9744 k = 0.0000 0.0000 0.7483 ( 3971 PWs) bands (ev): -17.5373 -17.5373 -4.3703 -4.3703 -2.5238 -2.5238 -2.3995 -2.3995 0.3923 0.3923 2.0363 2.0363 4.0982 4.0982 4.2619 4.2619 4.6606 4.6606 4.7511 4.7511 4.9081 4.9081 5.0085 5.0085 5.2224 5.2224 5.3494 5.3494 5.4297 5.4297 5.8612 5.8612 6.3559 6.3559 7.3957 7.3957 8.3418 8.3418 8.7631 8.7631 8.9052 8.9052 12.2572 12.2572 12.9778 12.9778 13.9600 13.9600 k = 0.0000 0.0000 0.7680 ( 3976 PWs) bands (ev): -17.5368 -17.5368 -4.3714 -4.3714 -2.5228 -2.5228 -2.4003 -2.4003 0.3836 0.3836 2.0397 2.0397 4.1110 4.1110 4.2354 4.2354 4.6743 4.6743 4.7641 4.7641 4.9084 4.9084 5.0093 5.0093 5.2222 5.2222 5.3597 5.3597 5.4340 5.4340 5.8447 5.8447 6.4077 6.4077 7.3861 7.3861 8.2583 8.2583 8.7489 8.7489 8.8859 8.8859 12.1983 12.1983 13.0319 13.0319 13.9472 13.9472 k = 0.0000 0.0000 0.7877 ( 3984 PWs) bands (ev): -17.5363 -17.5363 -4.3723 -4.3723 -2.5217 -2.5217 -2.4009 -2.4009 0.3745 0.3745 2.0429 2.0429 4.1232 4.1232 4.2109 4.2109 4.6870 4.6870 4.7779 4.7779 4.9081 4.9081 5.0103 5.0103 5.2207 5.2207 5.3701 5.3701 5.4373 5.4373 5.8284 5.8284 6.4660 6.4660 7.3775 7.3775 8.1701 8.1701 8.7362 8.7362 8.8679 8.8679 12.1442 12.1442 13.0964 13.0964 13.9356 13.9356 k = 0.0000 0.0000 0.8073 ( 3988 PWs) bands (ev): -17.5359 -17.5359 -4.3731 -4.3731 -2.5206 -2.5206 -2.4014 -2.4014 0.3654 0.3654 2.0458 2.0458 4.1346 4.1346 4.1884 4.1884 4.6986 4.6986 4.7920 4.7920 4.9074 4.9074 5.0116 5.0116 5.2183 5.2183 5.3802 5.3802 5.4398 5.4398 5.8125 5.8125 6.5306 6.5306 7.3699 7.3699 8.0779 8.0779 8.7248 8.7248 8.8513 8.8513 12.0951 12.0951 13.1702 13.1702 13.9252 13.9252 k = 0.0000 0.0000 0.8270 ( 3990 PWs) bands (ev): -17.5355 -17.5355 -4.3738 -4.3738 -2.5195 -2.5195 -2.4017 -2.4017 0.3565 0.3565 2.0483 2.0483 4.1449 4.1449 4.1682 4.1682 4.7092 4.7092 4.8061 4.8061 4.9062 4.9062 5.0132 5.0132 5.2151 5.2151 5.3900 5.3900 5.4414 5.4414 5.7974 5.7974 6.6008 6.6008 7.3632 7.3632 7.9825 7.9825 8.7148 8.7148 8.8363 8.8363 12.0514 12.0514 13.2517 13.2517 13.9157 13.9157 k = 0.0000 0.0000 0.8467 ( 3990 PWs) bands (ev): -17.5351 -17.5351 -4.3743 -4.3743 -2.5185 -2.5185 -2.4019 -2.4019 0.3482 0.3482 2.0506 2.0506 4.1504 4.1504 4.1542 4.1542 4.7186 4.7186 4.8197 4.8197 4.9048 4.9048 5.0151 5.0151 5.2113 5.2113 5.3992 5.3992 5.4424 5.4424 5.7833 5.7833 6.6759 6.6759 7.3574 7.3574 7.8849 7.8849 8.7063 8.7063 8.8230 8.8230 12.0130 12.0130 13.3386 13.3386 13.9068 13.9068 k = 0.0000 0.0000 0.8664 ( 3990 PWs) bands (ev): -17.5348 -17.5348 -4.3748 -4.3748 -2.5175 -2.5175 -2.4020 -2.4020 0.3406 0.3406 2.0525 2.0525 4.1353 4.1353 4.1620 4.1620 4.7268 4.7268 4.8323 4.8323 4.9031 4.9031 5.0172 5.0172 5.2072 5.2072 5.4077 5.4077 5.4428 5.4428 5.7705 5.7705 6.7551 6.7551 7.3525 7.3525 7.7862 7.7862 8.6991 8.6991 8.8116 8.8116 11.9803 11.9803 13.4284 13.4284 13.8983 13.8983 k = 0.0000 0.0000 0.8861 ( 3990 PWs) bands (ev): -17.5346 -17.5346 -4.3752 -4.3752 -2.5167 -2.5167 -2.4020 -2.4020 0.3341 0.3341 2.0541 2.0541 4.1227 4.1227 4.1686 4.1686 4.7337 4.7337 4.8436 4.8436 4.9012 4.9012 5.0194 5.0194 5.2031 5.2031 5.4150 5.4150 5.4429 5.4429 5.7594 5.7594 6.8373 6.8373 7.3485 7.3485 7.6877 7.6877 8.6933 8.6933 8.8021 8.8021 11.9534 11.9534 13.5176 13.5176 13.8895 13.8895 k = 0.0000 0.0000 0.9058 ( 3990 PWs) bands (ev): -17.5344 -17.5344 -4.3755 -4.3755 -2.5161 -2.5161 -2.4020 -2.4020 0.3289 0.3289 2.0554 2.0554 4.1129 4.1129 4.1737 4.1737 4.7391 4.7391 4.8533 4.8533 4.8992 4.8992 5.0214 5.0214 5.1994 5.1994 5.4212 5.4212 5.4427 5.4427 5.7503 5.7503 6.9205 6.9205 7.3455 7.3455 7.5915 7.5915 8.6888 8.6888 8.7946 8.7946 11.9323 11.9323 13.6017 13.6017 13.8797 13.8797 k = 0.0000 0.0000 0.9255 ( 3992 PWs) bands (ev): -17.5343 -17.5343 -4.3757 -4.3757 -2.5156 -2.5156 -2.4020 -2.4020 0.3250 0.3250 2.0563 2.0563 4.1059 4.1059 4.1774 4.1774 4.7431 4.7431 4.8609 4.8609 4.8973 4.8973 5.0231 5.0231 5.1964 5.1964 5.4259 5.4259 5.4424 5.4424 5.7436 5.7436 7.0010 7.0010 7.3434 7.3434 7.5016 7.5016 8.6857 8.6857 8.7892 8.7892 11.9172 11.9172 13.6752 13.6752 13.8679 13.8679 k = 0.0000 0.0000 0.9452 ( 3984 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5153 -2.5153 -2.4020 -2.4020 0.3227 0.3227 2.0568 2.0568 4.1017 4.1017 4.1797 4.1797 4.7455 4.7455 4.8660 4.8660 4.8957 4.8957 5.0243 5.0243 5.1945 5.1945 5.4289 5.4289 5.4421 5.4421 5.7394 5.7394 7.0689 7.0689 7.3423 7.3423 7.4279 7.4279 8.6838 8.6838 8.7859 8.7859 11.9081 11.9081 13.7304 13.7304 13.8539 13.8539 k = 0.0000 0.0000 0.9649 ( 3978 PWs) bands (ev): -17.5342 -17.5342 -4.3759 -4.3759 -2.5152 -2.5152 -2.4019 -2.4019 0.3219 0.3219 2.0570 2.0570 4.1003 4.1003 4.1804 4.1804 4.7463 4.7463 4.8678 4.8678 4.8951 4.8951 5.0246 5.0246 5.1938 5.1938 5.4300 5.4300 5.4419 5.4419 5.7380 5.7380 7.0990 7.0990 7.3421 7.3421 7.3955 7.3955 8.6832 8.6832 8.7848 8.7848 11.9051 11.9051 13.7535 13.7535 13.8455 13.8455 k = 0.0000 0.0000 0.9649 ( 3978 PWs) bands (ev): -17.5342 -17.5342 -4.3759 -4.3759 -2.5152 -2.5152 -2.4019 -2.4019 0.3219 0.3219 2.0570 2.0570 4.1003 4.1003 4.1804 4.1804 4.7463 4.7463 4.8678 4.8678 4.8951 4.8951 5.0246 5.0246 5.1938 5.1938 5.4300 5.4300 5.4419 5.4419 5.7380 5.7380 7.0990 7.0990 7.3421 7.3421 7.3955 7.3955 8.6832 8.6832 8.7848 8.7848 11.9051 11.9051 13.7535 13.7535 13.8455 13.8455 k =-0.0102 0.0168 0.9649 ( 3990 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5152 -2.5152 -2.4021 -2.4021 0.3230 0.3230 2.0553 2.0553 4.1009 4.1009 4.1816 4.1816 4.7457 4.7457 4.8674 4.8674 4.8954 4.8954 5.0241 5.0241 5.1943 5.1943 5.4299 5.4299 5.4410 5.4410 5.7353 5.7353 7.1004 7.1004 7.3468 7.3468 7.3962 7.3962 8.6803 8.6803 8.7876 8.7876 11.9047 11.9047 13.7525 13.7525 13.8470 13.8470 k =-0.0204 0.0337 0.9649 ( 3990 PWs) bands (ev): -17.5343 -17.5343 -4.3757 -4.3757 -2.5151 -2.5151 -2.4027 -2.4027 0.3262 0.3262 2.0504 2.0504 4.1027 4.1027 4.1852 4.1852 4.7437 4.7437 4.8662 4.8662 4.8965 4.8965 5.0226 5.0226 5.1959 5.1959 5.4295 5.4295 5.4385 5.4385 5.7274 5.7274 7.1043 7.1043 7.3603 7.3603 7.3986 7.3986 8.6717 8.6717 8.7957 8.7957 11.9036 11.9036 13.7494 13.7494 13.8512 13.8512 k =-0.0306 0.0505 0.9649 ( 3990 PWs) bands (ev): -17.5344 -17.5344 -4.3755 -4.3755 -2.5148 -2.5148 -2.4036 -2.4036 0.3314 0.3314 2.0424 2.0424 4.1058 4.1058 4.1912 4.1912 4.7404 4.7404 4.8645 4.8645 4.8983 4.8983 5.0201 5.0201 5.1985 5.1985 5.4284 5.4284 5.4349 5.4349 5.7145 5.7145 7.1106 7.1106 7.3792 7.3792 7.4060 7.4060 8.6580 8.6580 8.8092 8.8092 11.9018 11.9018 13.7445 13.7445 13.8563 13.8563 k =-0.0408 0.0673 0.9649 ( 3994 PWs) bands (ev): -17.5346 -17.5346 -4.3753 -4.3753 -2.5145 -2.5145 -2.4049 -2.4049 0.3387 0.3387 2.0313 2.0313 4.1098 4.1098 4.1994 4.1994 4.7357 4.7357 4.8624 4.8624 4.9008 4.9008 5.0166 5.0166 5.2021 5.2021 5.4248 5.4248 5.4320 5.4320 5.6971 5.6971 7.1187 7.1187 7.3918 7.3918 7.4296 7.4296 8.6400 8.6400 8.8280 8.8280 11.8994 11.8994 13.7378 13.7378 13.8599 13.8599 k =-0.0510 0.0842 0.9649 ( 3996 PWs) bands (ev): -17.5348 -17.5348 -4.3750 -4.3750 -2.5140 -2.5140 -2.4064 -2.4064 0.3478 0.3478 2.0174 2.0174 4.1148 4.1148 4.2099 4.2099 4.7293 4.7293 4.8603 4.8603 4.9038 4.9038 5.0121 5.0121 5.2066 5.2066 5.4180 5.4180 5.4308 5.4308 5.6756 5.6756 7.1281 7.1281 7.3976 7.3976 7.4696 7.4696 8.6188 8.6188 8.8520 8.8520 11.8965 11.8965 13.7295 13.7295 13.8589 13.8589 k =-0.0612 0.1010 0.9649 ( 3984 PWs) bands (ev): -17.5351 -17.5351 -4.3746 -4.3746 -2.5135 -2.5135 -2.4083 -2.4083 0.3587 0.3587 2.0008 2.0008 4.1207 4.1207 4.2224 4.2224 4.7215 4.7215 4.8584 4.8584 4.9074 4.9074 5.0067 5.0067 5.2118 5.2118 5.4093 5.4093 5.4302 5.4302 5.6507 5.6507 7.1380 7.1380 7.4022 7.4022 7.5198 7.5198 8.5960 8.5960 8.8810 8.8810 11.8932 11.8932 13.7197 13.7197 13.8502 13.8502 k =-0.0714 0.1178 0.9649 ( 3986 PWs) bands (ev): -17.5354 -17.5354 -4.3741 -4.3741 -2.5128 -2.5128 -2.4103 -2.4103 0.3711 0.3711 1.9819 1.9819 4.1272 4.1272 4.2369 4.2369 4.7122 4.7122 4.8568 4.8568 4.9114 4.9114 5.0004 5.0004 5.2176 5.2176 5.3994 5.3994 5.4297 5.4297 5.6230 5.6230 7.1476 7.1476 7.4069 7.4069 7.5782 7.5782 8.5730 8.5730 8.9150 8.9150 11.8897 11.8897 13.7086 13.7086 13.8312 13.8312 k =-0.0816 0.1346 0.9649 ( 3986 PWs) bands (ev): -17.5358 -17.5358 -4.3736 -4.3736 -2.5120 -2.5120 -2.4126 -2.4126 0.3848 0.3848 1.9608 1.9608 4.1343 4.1343 4.2529 4.2529 4.7016 4.7016 4.8554 4.8554 4.9158 4.9158 4.9931 4.9931 5.2239 5.2239 5.3887 5.3887 5.4291 5.4291 5.5932 5.5932 7.1559 7.1559 7.4122 7.4122 7.6442 7.6442 8.5516 8.5516 8.9538 8.9538 11.8863 11.8863 13.6964 13.6964 13.8004 13.8004 k =-0.0918 0.1515 0.9649 ( 3986 PWs) bands (ev): -17.5362 -17.5362 -4.3729 -4.3729 -2.5110 -2.5110 -2.4150 -2.4150 0.3997 0.3997 1.9380 1.9380 4.1416 4.1416 4.2704 4.2704 4.6903 4.6903 4.8541 4.8541 4.9205 4.9205 4.9851 4.9851 5.2305 5.2305 5.3775 5.3775 5.4284 5.4284 5.5619 5.5619 7.1619 7.1619 7.4181 7.4181 7.7169 7.7169 8.5337 8.5337 8.9972 8.9972 11.8830 11.8830 13.6829 13.6829 13.7577 13.7577 k =-0.0918 0.1515 0.9649 ( 3986 PWs) bands (ev): -17.5362 -17.5362 -4.3729 -4.3729 -2.5110 -2.5110 -2.4150 -2.4150 0.3997 0.3997 1.9380 1.9380 4.1416 4.1416 4.2704 4.2704 4.6903 4.6903 4.8541 4.8541 4.9205 4.9205 4.9851 4.9851 5.2305 5.2305 5.3775 5.3775 5.4284 5.4284 5.5619 5.5619 7.1619 7.1619 7.4181 7.4181 7.7169 7.7169 8.5337 8.5337 8.9972 8.9972 11.8830 11.8830 13.6829 13.6829 13.7577 13.7577 k =-0.0988 0.1631 0.9513 ( 3984 PWs) bands (ev): -17.5365 -17.5365 -4.3724 -4.3724 -2.5105 -2.5105 -2.4164 -2.4164 0.4109 0.4109 1.9212 1.9212 4.1474 4.1474 4.2827 4.2827 4.6822 4.6822 4.8530 4.8530 4.9227 4.9227 4.9798 4.9798 5.2349 5.2349 5.3699 5.3699 5.4271 5.4271 5.5406 5.5406 7.1452 7.1452 7.4424 7.4424 7.7708 7.7708 8.5246 8.5246 9.0304 9.0304 11.8823 11.8823 13.6558 13.6558 13.7321 13.7321 k =-0.1059 0.1747 0.9377 ( 3985 PWs) bands (ev): -17.5368 -17.5368 -4.3718 -4.3718 -2.5106 -2.5106 -2.4173 -2.4173 0.4231 0.4231 1.9039 1.9039 4.1544 4.1544 4.2946 4.2946 4.6743 4.6743 4.8510 4.8510 4.9223 4.9223 4.9762 4.9762 5.2388 5.2388 5.3630 5.3630 5.4244 5.4244 5.5208 5.5208 7.1001 7.1001 7.4951 7.4951 7.8273 7.8273 8.5191 8.5191 9.0671 9.0671 11.8847 11.8847 13.6034 13.6034 13.7131 13.7131 k =-0.1129 0.1863 0.9241 ( 3978 PWs) bands (ev): -17.5372 -17.5372 -4.3713 -4.3713 -2.5114 -2.5114 -2.4175 -2.4175 0.4364 0.4364 1.8860 1.8860 4.1625 4.1625 4.3061 4.3061 4.6670 4.6670 4.8480 4.8480 4.9189 4.9189 4.9749 4.9749 5.2416 5.2416 5.3572 5.3572 5.4200 5.4200 5.5028 5.5028 7.0417 7.0417 7.5607 7.5607 7.8860 7.8860 8.5178 8.5178 9.1075 9.1075 11.8903 11.8903 13.5400 13.5400 13.6879 13.6879 k =-0.1199 0.1979 0.9105 ( 3986 PWs) bands (ev): -17.5376 -17.5376 -4.3706 -4.3706 -2.5131 -2.5131 -2.4167 -2.4167 0.4505 0.4505 1.8678 1.8678 4.1715 4.1715 4.3168 4.3168 4.6605 4.6605 4.8438 4.8438 4.9132 4.9132 4.9757 4.9757 5.2426 5.2426 5.3528 5.3528 5.4136 5.4136 5.4868 5.4868 6.9772 6.9772 7.6316 7.6316 7.9464 7.9464 8.5211 8.5211 9.1517 9.1517 11.8990 11.8990 13.4710 13.4710 13.6535 13.6535 k =-0.1270 0.2096 0.8970 ( 3982 PWs) bands (ev): -17.5381 -17.5381 -4.3700 -4.3700 -2.5158 -2.5158 -2.4148 -2.4148 0.4654 0.4654 1.8494 1.8494 4.1814 4.1814 4.3267 4.3267 4.6552 4.6552 4.8380 4.8380 4.9062 4.9062 4.9779 4.9779 5.2414 5.2414 5.3502 5.3502 5.4055 5.4055 5.4730 5.4730 6.9095 6.9095 7.7042 7.7042 8.0081 8.0081 8.5297 8.5297 9.2000 9.2000 11.9109 11.9109 13.3989 13.3989 13.6104 13.6104 k =-0.1340 0.2212 0.8834 ( 3974 PWs) bands (ev): -17.5386 -17.5386 -4.3694 -4.3694 -2.5194 -2.5194 -2.4120 -2.4120 0.4810 0.4810 1.8309 1.8309 4.1921 4.1921 4.3357 4.3357 4.6513 4.6513 4.8304 4.8304 4.8992 4.8992 4.9810 4.9810 5.2380 5.2380 5.3491 5.3491 5.3962 5.3962 5.4612 5.4612 6.8401 6.8401 7.7767 7.7767 8.0706 8.0706 8.5439 8.5439 9.2525 9.2525 11.9260 11.9260 13.3253 13.3253 13.5597 13.5597 k =-0.1410 0.2328 0.8698 ( 3978 PWs) bands (ev): -17.5391 -17.5391 -4.3688 -4.3688 -2.5238 -2.5238 -2.4081 -2.4081 0.4970 0.4970 1.8124 1.8124 4.2034 4.2034 4.3436 4.3436 4.6490 4.6490 4.8211 4.8211 4.8927 4.8927 4.9844 4.9844 5.2325 5.2325 5.3482 5.3482 5.3869 5.3869 5.4508 5.4508 6.7697 6.7697 7.8478 7.8478 8.1333 8.1333 8.5641 8.5641 9.3094 9.3094 11.9444 11.9444 13.2513 13.2513 13.5026 13.5026 k =-0.1481 0.2444 0.8562 ( 3983 PWs) bands (ev): -17.5396 -17.5396 -4.3682 -4.3682 -2.5289 -2.5289 -2.4033 -2.4033 0.5135 0.5135 1.7940 1.7940 4.2153 4.2153 4.3504 4.3504 4.6482 4.6482 4.8102 4.8102 4.8871 4.8871 4.9879 4.9879 5.2253 5.2253 5.3455 5.3455 5.3799 5.3799 5.4413 5.4413 6.6990 6.6990 7.9165 7.9165 8.1959 8.1959 8.5906 8.5906 9.3711 9.3711 11.9661 11.9661 13.1780 13.1780 13.4402 13.4402 k =-0.1551 0.2560 0.8426 ( 3983 PWs) bands (ev): -17.5401 -17.5401 -4.3676 -4.3676 -2.5347 -2.5347 -2.3978 -2.3978 0.5302 0.5302 1.7759 1.7759 4.2276 4.2276 4.3563 4.3563 4.6488 4.6488 4.7983 4.7983 4.8824 4.8824 4.9915 4.9915 5.2171 5.2171 5.3388 5.3388 5.3772 5.3772 5.4322 5.4322 6.6281 6.6281 7.9823 7.9823 8.2580 8.2580 8.6232 8.6232 9.4378 9.4378 11.9912 11.9912 13.1064 13.1064 13.3737 13.3737 k =-0.1622 0.2676 0.8291 ( 3985 PWs) bands (ev): -17.5407 -17.5407 -4.3671 -4.3671 -2.5408 -2.5408 -2.3916 -2.3916 0.5470 0.5470 1.7582 1.7582 4.2402 4.2402 4.3615 4.3615 4.6504 4.6504 4.7859 4.7859 4.8784 4.8784 4.9950 4.9950 5.2082 5.2082 5.3288 5.3288 5.3780 5.3780 5.4233 5.4233 6.5576 6.5576 8.0447 8.0447 8.3189 8.3189 8.6617 8.6617 9.5095 9.5095 12.0196 12.0196 13.0370 13.0370 13.3039 13.3039 k =-0.1692 0.2793 0.8155 ( 3981 PWs) bands (ev): -17.5412 -17.5412 -4.3666 -4.3666 -2.5473 -2.5473 -2.3849 -2.3849 0.5639 0.5639 1.7409 1.7409 4.2529 4.2529 4.3661 4.3661 4.6525 4.6525 4.7738 4.7738 4.8752 4.8752 4.9986 4.9986 5.1991 5.1991 5.3171 5.3171 5.3799 5.3799 5.4151 5.4151 6.4877 6.4877 8.1038 8.1038 8.3783 8.3783 8.7052 8.7052 9.5866 9.5866 12.0514 12.0514 12.9707 12.9707 13.2318 13.2318 k =-0.1762 0.2909 0.8019 ( 3975 PWs) bands (ev): -17.5418 -17.5418 -4.3661 -4.3661 -2.5540 -2.5540 -2.3778 -2.3778 0.5806 0.5806 1.7241 1.7241 4.2657 4.2657 4.3705 4.3705 4.6541 4.6541 4.7626 4.7626 4.8727 4.8727 5.0021 5.0021 5.1901 5.1901 5.3049 5.3049 5.3804 5.3804 5.4086 5.4086 6.4187 6.4187 8.1600 8.1600 8.4358 8.4358 8.7528 8.7528 9.6691 9.6691 12.0865 12.0865 12.9078 12.9078 13.1583 13.1583 k =-0.1833 0.3025 0.7883 ( 3983 PWs) bands (ev): -17.5423 -17.5423 -4.3657 -4.3657 -2.5607 -2.5607 -2.3705 -2.3705 0.5971 0.5971 1.7080 1.7080 4.2782 4.2782 4.3750 4.3750 4.6544 4.6544 4.7532 4.7532 4.8708 4.8708 5.0057 5.0057 5.1814 5.1814 5.2927 5.2927 5.3769 5.3769 5.4058 5.4058 6.3508 6.3508 8.2136 8.2136 8.4909 8.4909 8.8031 8.8031 9.7571 9.7571 12.1250 12.1250 12.8489 12.8489 13.0843 13.0843 k =-0.1903 0.3141 0.7747 ( 3983 PWs) bands (ev): -17.5428 -17.5428 -4.3654 -4.3654 -2.5674 -2.5674 -2.3630 -2.3630 0.6132 0.6132 1.6925 1.6925 4.2903 4.2903 4.3800 4.3800 4.6524 4.6524 4.7461 4.7461 4.8696 4.8696 5.0094 5.0094 5.1733 5.1733 5.2807 5.2807 5.3690 5.3690 5.4068 5.4068 6.2842 6.2842 8.2654 8.2654 8.5435 8.5435 8.8546 8.8546 9.8505 9.8505 12.1666 12.1666 12.7943 12.7943 13.0109 13.0109 k =-0.1974 0.3257 0.7611 ( 3983 PWs) bands (ev): -17.5434 -17.5434 -4.3651 -4.3651 -2.5740 -2.5740 -2.3554 -2.3554 0.6288 0.6288 1.6778 1.6778 4.3019 4.3019 4.3859 4.3859 4.6476 4.6476 4.7415 4.7415 4.8691 4.8691 5.0135 5.0135 5.1661 5.1661 5.2691 5.2691 5.3587 5.3587 5.4096 5.4096 6.2193 6.2193 8.3161 8.3161 8.5931 8.5931 8.9058 8.9058 9.9493 9.9493 12.2115 12.2115 12.7443 12.7443 12.9391 12.9391 k =-0.2044 0.3373 0.7476 ( 3985 PWs) bands (ev): -17.5439 -17.5439 -4.3648 -4.3648 -2.5805 -2.5805 -2.3479 -2.3479 0.6438 0.6438 1.6638 1.6638 4.3127 4.3127 4.3928 4.3928 4.6403 4.6403 4.7390 4.7390 4.8692 4.8692 5.0179 5.0179 5.1597 5.1597 5.2580 5.2580 5.3472 5.3472 5.4129 5.4129 6.1562 6.1562 8.3660 8.3660 8.6395 8.6395 8.9553 8.9553 10.0532 10.0532 12.2592 12.2592 12.6989 12.6989 12.8700 12.8700 k =-0.2114 0.3490 0.7340 ( 3991 PWs) bands (ev): -17.5444 -17.5444 -4.3646 -4.3646 -2.5867 -2.5867 -2.3405 -2.3405 0.6581 0.6581 1.6508 1.6508 4.3227 4.3227 4.4008 4.4008 4.6309 4.6309 4.7376 4.7376 4.8696 4.8696 5.0229 5.0229 5.1545 5.1545 5.2476 5.2476 5.3353 5.3353 5.4162 5.4162 6.0952 6.0952 8.4156 8.4156 8.6827 8.6827 9.0016 9.0016 10.1622 10.1622 12.3096 12.3096 12.6579 12.6579 12.8050 12.8050 k =-0.2185 0.3606 0.7204 ( 3989 PWs) bands (ev): -17.5448 -17.5448 -4.3644 -4.3644 -2.5925 -2.5925 -2.3333 -2.3333 0.6716 0.6716 1.6386 1.6386 4.3321 4.3321 4.4100 4.4100 4.6204 4.6204 4.7365 4.7365 4.8702 4.8702 5.0287 5.0287 5.1504 5.1504 5.2380 5.2380 5.3233 5.3233 5.4192 5.4192 6.0364 6.0364 8.4652 8.4652 8.7226 8.7226 9.0436 9.0436 10.2758 10.2758 12.3619 12.3619 12.6206 12.6206 12.7458 12.7458 k =-0.2255 0.3722 0.7068 ( 3991 PWs) bands (ev): -17.5453 -17.5453 -4.3643 -4.3643 -2.5981 -2.5981 -2.3264 -2.3264 0.6843 0.6843 1.6274 1.6274 4.3408 4.3408 4.4201 4.4201 4.6094 4.6094 4.7352 4.7352 4.8706 4.8706 5.0353 5.0353 5.1474 5.1474 5.2293 5.2293 5.3117 5.3117 5.4217 5.4217 5.9802 5.9802 8.5149 8.5149 8.7590 8.7590 9.0801 9.0801 10.3937 10.3937 12.4152 12.4152 12.5856 12.5856 12.6948 12.6948 k =-0.2325 0.3838 0.6932 ( 3990 PWs) bands (ev): -17.5457 -17.5457 -4.3642 -4.3642 -2.6032 -2.6032 -2.3199 -2.3199 0.6959 0.6959 1.6171 1.6171 4.3490 4.3490 4.4307 4.4307 4.5983 4.5983 4.7333 4.7333 4.8706 4.8706 5.0427 5.0427 5.1454 5.1454 5.2216 5.2216 5.3010 5.3010 5.4238 5.4238 5.9268 5.9268 8.5645 8.5645 8.7919 8.7919 9.1104 9.1104 10.5155 10.5155 12.4669 12.4669 12.5512 12.5512 12.6550 12.6550 k =-0.2396 0.3954 0.6796 ( 3986 PWs) bands (ev): -17.5461 -17.5461 -4.3641 -4.3641 -2.6079 -2.6079 -2.3138 -2.3138 0.7066 0.7066 1.6078 1.6078 4.3570 4.3570 4.4416 4.4416 4.5875 4.5875 4.7307 4.7307 4.8700 4.8700 5.0507 5.0507 5.1440 5.1440 5.2150 5.2150 5.2917 5.2917 5.4253 5.4253 5.8764 5.8764 8.6139 8.6139 8.8214 8.8214 9.1339 9.1339 10.6406 10.6406 12.5021 12.5021 12.5264 12.5264 12.6299 12.6299 k =-0.2466 0.4070 0.6661 ( 3984 PWs) bands (ev): -17.5464 -17.5464 -4.3641 -4.3641 -2.6121 -2.6121 -2.3083 -2.3083 0.7161 0.7161 1.5996 1.5996 4.3647 4.3647 4.4522 4.4522 4.5773 4.5773 4.7276 4.7276 4.8688 4.8688 5.0590 5.0590 5.1428 5.1428 5.2094 5.2094 5.2848 5.2848 5.4261 5.4261 5.8295 5.8295 8.6627 8.6627 8.8474 8.8474 9.1504 9.1504 10.7685 10.7685 12.4743 12.4743 12.5484 12.5484 12.6227 12.6227 k =-0.2537 0.4186 0.6525 ( 3986 PWs) bands (ev): -17.5467 -17.5467 -4.3641 -4.3641 -2.6159 -2.6159 -2.3034 -2.3034 0.7245 0.7245 1.5925 1.5925 4.3722 4.3722 4.4621 4.4621 4.5680 4.5680 4.7239 4.7239 4.8671 4.8671 5.0673 5.0673 5.1414 5.1414 5.2044 5.2044 5.2812 5.2812 5.4262 5.4262 5.7863 5.7863 8.7104 8.7104 8.8699 8.8699 9.1598 9.1598 10.8981 10.8981 12.4404 12.4404 12.5542 12.5542 12.6265 12.6265 k =-0.2607 0.4303 0.6389 ( 3986 PWs) bands (ev): -17.5470 -17.5470 -4.3641 -4.3641 -2.6191 -2.6191 -2.2991 -2.2991 0.7316 0.7316 1.5864 1.5864 4.3794 4.3794 4.4709 4.4709 4.5599 4.5599 4.7201 4.7201 4.8651 4.8651 5.0753 5.0753 5.1397 5.1397 5.1995 5.1995 5.2814 5.2814 5.4255 5.4255 5.7476 5.7476 8.7563 8.7563 8.8888 8.8888 9.1626 9.1626 11.0281 11.0281 12.4094 12.4094 12.5416 12.5416 12.6131 12.6131 k =-0.2677 0.4419 0.6253 ( 3992 PWs) bands (ev): -17.5472 -17.5472 -4.3641 -4.3641 -2.6217 -2.6217 -2.2955 -2.2955 0.7376 0.7376 1.5813 1.5813 4.3860 4.3860 4.4781 4.4781 4.5533 4.5533 4.7162 4.7162 4.8631 4.8631 5.0827 5.0827 5.1376 5.1376 5.1945 5.1945 5.2854 5.2854 5.4238 5.4238 5.7139 5.7139 8.7992 8.7992 8.9042 8.9042 9.1597 9.1597 11.1565 11.1565 12.3819 12.3819 12.4936 12.4936 12.5900 12.5900 k =-0.2748 0.4535 0.6117 ( 3990 PWs) bands (ev): -17.5473 -17.5473 -4.3641 -4.3641 -2.6238 -2.6238 -2.2927 -2.2927 0.7422 0.7422 1.5774 1.5774 4.3918 4.3918 4.4832 4.4832 4.5486 4.5486 4.7128 4.7128 4.8613 4.8613 5.0892 5.0892 5.1352 5.1352 5.1898 5.1898 5.2922 5.2922 5.4214 5.4214 5.6861 5.6861 8.8377 8.8377 8.9160 8.9160 9.1526 9.1526 11.2792 11.2792 12.3538 12.3538 12.4105 12.4105 12.5810 12.5810 k =-0.2818 0.4651 0.5982 ( 3994 PWs) bands (ev): -17.5475 -17.5475 -4.3641 -4.3641 -2.6253 -2.6253 -2.2906 -2.2906 0.7455 0.7455 1.5746 1.5746 4.3963 4.3963 4.4863 4.4863 4.5457 4.5457 4.7099 4.7099 4.8599 4.8599 5.0946 5.0946 5.1329 5.1329 5.1857 5.1857 5.2997 5.2997 5.4185 5.4185 5.6652 5.6652 8.8694 8.8694 8.9240 8.9240 9.1436 9.1436 11.3890 11.3890 12.2901 12.2901 12.3607 12.3607 12.5788 12.5788 k =-0.2889 0.4767 0.5846 ( 3989 PWs) bands (ev): -17.5475 -17.5475 -4.3641 -4.3641 -2.6262 -2.6262 -2.2894 -2.2894 0.7475 0.7475 1.5729 1.5729 4.3993 4.3993 4.4877 4.4877 4.5444 4.5444 4.7081 4.7081 4.8590 4.8590 5.0985 5.0985 5.1310 5.1310 5.1830 5.1830 5.3058 5.3058 5.4159 5.4159 5.6521 5.6521 8.8912 8.8912 8.9283 8.9283 9.1359 9.1359 11.4714 11.4714 12.2159 12.2159 12.3472 12.3472 12.5785 12.5785 k =-0.2959 0.4883 0.5710 ( 3987 PWs) bands (ev): -17.5476 -17.5476 -4.3641 -4.3641 -2.6265 -2.6265 -2.2890 -2.2890 0.7482 0.7482 1.5723 1.5723 4.4004 4.4004 4.4880 4.4880 4.5441 4.5441 4.7075 4.7075 4.8587 4.8587 5.1000 5.1000 5.1300 5.1300 5.1821 5.1821 5.3083 5.3083 5.4148 5.4148 5.6475 5.6475 8.8989 8.8989 8.9295 8.9295 9.1330 9.1330 11.5035 11.5035 12.1855 12.1855 12.3435 12.3435 12.5786 12.5786 k =-0.2959 0.4883 0.5710 ( 3987 PWs) bands (ev): -17.5476 -17.5476 -4.3641 -4.3641 -2.6265 -2.6265 -2.2890 -2.2890 0.7482 0.7482 1.5723 1.5723 4.4004 4.4004 4.4880 4.4880 4.5441 4.5441 4.7075 4.7075 4.8587 4.8587 5.1000 5.1000 5.1300 5.1300 5.1821 5.1821 5.3083 5.3083 5.4148 5.4148 5.6475 5.6475 8.8989 8.8989 8.9295 8.9295 9.1330 9.1330 11.5035 11.5035 12.1855 12.1855 12.3435 12.3435 12.5786 12.5786 k =-0.2887 0.4764 0.5571 ( 3995 PWs) bands (ev): -17.5473 -17.5473 -4.3658 -4.3658 -2.6314 -2.6314 -2.2863 -2.2863 0.7536 0.7536 1.5915 1.5915 4.4111 4.4111 4.4952 4.4952 4.5582 4.5582 4.7103 4.7103 4.8718 4.8718 5.0991 5.0991 5.1159 5.1159 5.1817 5.1817 5.2823 5.2823 5.3920 5.3920 5.6422 5.6422 8.8425 8.8425 8.9162 8.9162 9.0663 9.0663 11.4113 11.4113 12.1778 12.1778 12.4432 12.4432 12.6316 12.6316 k =-0.2815 0.4645 0.5431 ( 3983 PWs) bands (ev): -17.5471 -17.5471 -4.3673 -4.3673 -2.6355 -2.6355 -2.2838 -2.2838 0.7559 0.7559 1.6109 1.6109 4.4204 4.4204 4.4973 4.4973 4.5751 4.5751 4.7114 4.7114 4.8810 4.8810 5.0943 5.0943 5.1036 5.1036 5.1821 5.1821 5.2572 5.2572 5.3709 5.3709 5.6537 5.6537 8.7593 8.7593 8.9333 8.9333 9.0021 9.0021 11.3168 11.3168 12.1710 12.1710 12.5414 12.5414 12.6864 12.6864 k =-0.2742 0.4526 0.5292 ( 3983 PWs) bands (ev): -17.5469 -17.5469 -4.3684 -4.3684 -2.6387 -2.6387 -2.2815 -2.2815 0.7550 0.7550 1.6305 1.6305 4.4273 4.4273 4.4965 4.4965 4.5927 4.5927 4.7103 4.7103 4.8850 4.8850 5.0821 5.0821 5.0963 5.0963 5.1831 5.1831 5.2351 5.2351 5.3585 5.3585 5.6751 5.6751 8.6786 8.6786 8.9404 8.9404 8.9525 8.9525 11.2207 11.2207 12.1658 12.1658 12.6375 12.6375 12.7416 12.7416 k =-0.2670 0.4407 0.5153 ( 3979 PWs) bands (ev): -17.5468 -17.5468 -4.3692 -4.3692 -2.6410 -2.6410 -2.2794 -2.2794 0.7508 0.7508 1.6502 1.6502 4.4312 4.4312 4.4951 4.4951 4.6090 4.6090 4.7071 4.7071 4.8830 4.8830 5.0641 5.0641 5.0936 5.0936 5.1852 5.1852 5.2171 5.2171 5.3575 5.3575 5.7027 5.7027 8.6005 8.6005 8.8829 8.8829 8.9723 8.9723 11.1234 11.1234 12.1627 12.1627 12.7308 12.7308 12.7960 12.7960 k =-0.2598 0.4288 0.5014 ( 3971 PWs) bands (ev): -17.5467 -17.5467 -4.3696 -4.3696 -2.6424 -2.6424 -2.2775 -2.2775 0.7432 0.7432 1.6699 1.6699 4.4308 4.4308 4.4947 4.4947 4.6216 4.6216 4.7027 4.7027 4.8757 4.8757 5.0434 5.0434 5.0954 5.0954 5.1892 5.1892 5.2028 5.2028 5.3671 5.3671 5.7344 5.7344 8.5253 8.5253 8.8289 8.8289 8.9941 8.9941 11.0253 11.0253 12.1620 12.1620 12.8201 12.8201 12.8483 12.8483 k =-0.2526 0.4169 0.4874 ( 3979 PWs) bands (ev): -17.5467 -17.5467 -4.3696 -4.3696 -2.6429 -2.6429 -2.2759 -2.2759 0.7322 0.7322 1.6895 1.6895 4.4262 4.4262 4.4958 4.4958 4.6274 4.6274 4.6982 4.6982 4.8657 4.8657 5.0220 5.0220 5.1021 5.1021 5.1871 5.1871 5.1989 5.1989 5.3853 5.3853 5.7690 5.7690 8.4531 8.4531 8.7789 8.7789 9.0176 9.0176 10.9268 10.9268 12.1641 12.1641 12.8887 12.8887 12.9125 12.9125 k =-0.2454 0.4050 0.4735 ( 3971 PWs) bands (ev): -17.5467 -17.5467 -4.3692 -4.3692 -2.6425 -2.6425 -2.2745 -2.2745 0.7178 0.7178 1.7088 1.7088 4.4182 4.4182 4.4976 4.4976 4.6245 4.6245 4.6944 4.6944 4.8574 4.8574 5.0016 5.0016 5.1128 5.1128 5.1766 5.1766 5.2074 5.2074 5.4101 5.4101 5.8057 5.8057 8.3841 8.3841 8.7335 8.7335 9.0430 9.0430 10.8282 10.8282 12.1691 12.1691 12.9274 12.9274 12.9951 12.9951 k =-0.2382 0.3931 0.4596 ( 3967 PWs) bands (ev): -17.5468 -17.5468 -4.3684 -4.3684 -2.6411 -2.6411 -2.2734 -2.2734 0.7001 0.7001 1.7277 1.7277 4.4078 4.4078 4.4989 4.4989 4.6137 4.6137 4.6892 4.6892 4.8542 4.8542 4.9827 4.9827 5.1265 5.1265 5.1671 5.1671 5.2186 5.2186 5.4398 5.4398 5.8439 5.8439 8.3183 8.3183 8.6928 8.6928 9.0703 9.0703 10.7297 10.7297 12.1773 12.1773 12.9530 12.9530 13.0763 13.0763 k =-0.2309 0.3811 0.4457 ( 3979 PWs) bands (ev): -17.5470 -17.5470 -4.3672 -4.3672 -2.6387 -2.6387 -2.2726 -2.2726 0.6791 0.6791 1.7461 1.7461 4.3958 4.3958 4.4984 4.4984 4.5985 4.5985 4.6803 4.6803 4.8577 4.8577 4.9654 4.9654 5.1415 5.1415 5.1598 5.1598 5.2317 5.2317 5.4733 5.4733 5.8831 5.8831 8.2560 8.2560 8.6573 8.6573 9.0996 9.0996 10.6314 10.6314 12.1888 12.1888 12.9637 12.9637 13.1554 13.1554 k =-0.2237 0.3692 0.4317 ( 3987 PWs) bands (ev): -17.5472 -17.5472 -4.3656 -4.3656 -2.6354 -2.6354 -2.2721 -2.2721 0.6548 0.6548 1.7639 1.7639 4.3829 4.3829 4.4947 4.4947 4.5822 4.5822 4.6676 4.6676 4.8667 4.8667 4.9503 4.9503 5.1517 5.1517 5.1605 5.1605 5.2467 5.2467 5.5095 5.5095 5.9231 5.9231 8.1973 8.1973 8.6271 8.6271 9.1310 9.1310 10.5337 10.5337 12.2035 12.2035 12.9575 12.9575 13.2324 13.2324 k =-0.2165 0.3573 0.4178 ( 3993 PWs) bands (ev): -17.5474 -17.5474 -4.3637 -4.3637 -2.6311 -2.6311 -2.2718 -2.2718 0.6275 0.6275 1.7809 1.7809 4.3695 4.3695 4.4863 4.4863 4.5675 4.5675 4.6523 4.6523 4.8785 4.8785 4.9380 4.9380 5.1504 5.1504 5.1752 5.1752 5.2639 5.2639 5.5477 5.5477 5.9634 5.9634 8.1425 8.1425 8.6027 8.6027 9.1645 9.1645 10.4367 10.4367 12.2217 12.2217 12.9336 12.9336 13.3076 13.3076 k =-0.2093 0.3454 0.4039 ( 3993 PWs) bands (ev): -17.5478 -17.5478 -4.3613 -4.3613 -2.6258 -2.6258 -2.2718 -2.2718 0.5974 0.5974 1.7971 1.7971 4.3560 4.3560 4.4727 4.4727 4.5556 4.5556 4.6359 4.6359 4.8892 4.8892 4.9305 4.9305 5.1511 5.1511 5.1903 5.1903 5.2834 5.2834 5.5872 5.5872 6.0037 6.0037 8.0918 8.0918 8.5842 8.5842 9.2002 9.2002 10.3405 10.3405 12.2433 12.2433 12.8923 12.8923 13.3808 13.3808 k =-0.2021 0.3335 0.3899 ( 3983 PWs) bands (ev): -17.5481 -17.5481 -4.3587 -4.3587 -2.6195 -2.6195 -2.2720 -2.2720 0.5645 0.5645 1.8124 1.8124 4.3428 4.3428 4.4545 4.4545 4.5459 4.5459 4.6196 4.6196 4.8934 4.8934 4.9320 4.9320 5.1549 5.1549 5.2044 5.2044 5.3052 5.3052 5.6275 5.6275 6.0435 6.0435 8.0454 8.0454 8.5720 8.5720 9.2381 9.2381 10.2452 10.2452 12.2682 12.2682 12.8352 12.8352 13.4522 13.4522 k =-0.1949 0.3216 0.3760 ( 3991 PWs) bands (ev): -17.5485 -17.5485 -4.3557 -4.3557 -2.6123 -2.6123 -2.2725 -2.2725 0.5292 0.5292 1.8266 1.8266 4.3298 4.3298 4.4332 4.4332 4.5365 4.5365 4.6044 4.6044 4.8907 4.8907 4.9421 4.9421 5.1622 5.1622 5.2174 5.2174 5.3290 5.3290 5.6681 5.6681 6.0826 6.0826 8.0037 8.0037 8.5663 8.5663 9.2782 9.2782 10.1511 10.1511 12.2964 12.2964 12.7647 12.7647 13.5215 13.5215 k =-0.1876 0.3097 0.3621 ( 3987 PWs) bands (ev): -17.5490 -17.5490 -4.3524 -4.3524 -2.6041 -2.6041 -2.2732 -2.2732 0.4917 0.4917 1.8398 1.8398 4.3175 4.3175 4.4099 4.4099 4.5263 4.5263 4.5913 4.5913 4.8862 4.8862 4.9552 4.9552 5.1728 5.1728 5.2295 5.2295 5.3545 5.3545 5.7085 5.7085 6.1207 6.1207 7.9669 7.9669 8.5673 8.5673 9.3205 9.3205 10.0581 10.0581 12.3279 12.3279 12.6833 12.6833 13.5885 13.5885 k =-0.1804 0.2978 0.3482 ( 3979 PWs) bands (ev): -17.5495 -17.5495 -4.3488 -4.3488 -2.5950 -2.5950 -2.2741 -2.2741 0.4521 0.4521 1.8518 1.8518 4.3060 4.3060 4.3854 4.3854 4.5145 4.5145 4.5805 4.5805 4.8822 4.8822 4.9688 4.9688 5.1865 5.1865 5.2407 5.2407 5.3813 5.3813 5.7482 5.7482 6.1575 6.1575 7.9353 7.9353 8.5753 8.5753 9.3650 9.3650 9.9665 9.9665 12.3626 12.3626 12.5935 12.5935 13.6528 13.6528 k =-0.1732 0.2859 0.3342 ( 3977 PWs) bands (ev): -17.5500 -17.5500 -4.3450 -4.3450 -2.5849 -2.5849 -2.2751 -2.2751 0.4109 0.4109 1.8626 1.8626 4.2952 4.2952 4.3599 4.3599 4.5015 4.5015 4.5716 4.5716 4.8797 4.8797 4.9819 4.9819 5.2027 5.2027 5.2514 5.2514 5.4093 5.4093 5.7866 5.7866 6.1927 6.1927 7.9093 7.9093 8.5902 8.5902 9.4117 9.4117 9.8764 9.8764 12.4003 12.4003 12.4977 12.4977 13.7141 13.7141 k =-0.1660 0.2739 0.3203 ( 3979 PWs) bands (ev): -17.5505 -17.5505 -4.3410 -4.3410 -2.5740 -2.5740 -2.2763 -2.2763 0.3682 0.3682 1.8722 1.8722 4.2852 4.2852 4.3337 4.3337 4.4878 4.4878 4.5643 4.5643 4.8788 4.8788 4.9946 4.9946 5.2208 5.2208 5.2618 5.2618 5.4380 5.4380 5.8235 5.8235 6.2260 6.2260 7.8892 7.8892 8.6122 8.6122 9.4605 9.4605 9.7879 9.7879 12.3973 12.3973 12.4411 12.4411 13.7718 13.7718 k =-0.1588 0.2620 0.3064 ( 3983 PWs) bands (ev): -17.5511 -17.5511 -4.3368 -4.3368 -2.5623 -2.5623 -2.2775 -2.2775 0.3242 0.3242 1.8806 1.8806 4.2760 4.2760 4.3070 4.3070 4.4740 4.4740 4.5577 4.5577 4.8796 4.8796 5.0069 5.0069 5.2398 5.2398 5.2724 5.2724 5.4672 5.4672 5.8583 5.8583 6.2574 6.2574 7.8753 7.8753 8.6414 8.6414 9.5113 9.5113 9.7012 9.7012 12.2950 12.2950 12.4841 12.4841 13.8256 13.8256 k =-0.1516 0.2501 0.2925 ( 3987 PWs) bands (ev): -17.5517 -17.5517 -4.3325 -4.3325 -2.5498 -2.5498 -2.2789 -2.2789 0.2794 0.2794 1.8878 1.8878 4.2664 4.2664 4.2810 4.2810 4.4608 4.4608 4.5516 4.5516 4.8821 4.8821 5.0191 5.0191 5.2583 5.2583 5.2841 5.2841 5.4967 5.4967 5.8907 5.8907 6.2866 6.2866 7.8679 7.8679 8.6777 8.6777 9.5634 9.5634 9.6169 9.6169 12.1913 12.1913 12.5296 12.5296 13.8746 13.8746 k =-0.1443 0.2382 0.2785 ( 3991 PWs) bands (ev): -17.5523 -17.5523 -4.3282 -4.3282 -2.5366 -2.5366 -2.2802 -2.2802 0.2339 0.2339 1.8939 1.8939 4.2478 4.2478 4.2645 4.2645 4.4482 4.4482 4.5458 4.5458 4.8863 4.8863 5.0311 5.0311 5.2741 5.2741 5.2989 5.2989 5.5264 5.5264 5.9204 5.9204 6.3135 6.3135 7.8671 7.8671 8.7210 8.7210 9.5320 9.5320 9.6200 9.6200 12.0876 12.0876 12.5770 12.5770 13.9180 13.9180 k =-0.1371 0.2263 0.2646 ( 3989 PWs) bands (ev): -17.5530 -17.5530 -4.3237 -4.3237 -2.5228 -2.5228 -2.2815 -2.2815 0.1881 0.1881 1.8988 1.8988 4.2209 4.2209 4.2571 4.2571 4.4363 4.4363 4.5401 4.5401 4.8919 4.8919 5.0430 5.0430 5.2862 5.2862 5.3175 5.3175 5.5560 5.5560 5.9473 5.9473 6.3382 6.3382 7.8733 7.8733 8.7711 8.7711 9.4514 9.4514 9.6761 9.6761 11.9848 11.9848 12.6259 12.6259 13.9547 13.9547 k =-0.1299 0.2144 0.2507 ( 3989 PWs) bands (ev): -17.5536 -17.5536 -4.3193 -4.3193 -2.5084 -2.5084 -2.2828 -2.2828 0.1421 0.1421 1.9027 1.9027 4.1930 4.1930 4.2515 4.2515 4.4252 4.4252 4.5346 4.5346 4.8990 4.8990 5.0550 5.0550 5.2959 5.2959 5.3382 5.3382 5.5852 5.5852 5.9711 5.9711 6.3606 6.3606 7.8862 7.8862 8.8278 8.8278 9.3728 9.3728 9.7341 9.7341 11.8835 11.8835 12.6753 12.6753 13.9831 13.9831 k =-0.1227 0.2025 0.2368 ( 3995 PWs) bands (ev): -17.5542 -17.5542 -4.3149 -4.3149 -2.4937 -2.4937 -2.2839 -2.2839 0.0963 0.0963 1.9056 1.9056 4.1652 4.1652 4.2469 4.2469 4.4149 4.4149 4.5293 4.5293 4.9071 4.9071 5.0671 5.0671 5.3044 5.3044 5.3594 5.3594 5.6138 5.6138 5.9918 5.9918 6.3808 6.3808 7.9059 7.9059 8.8907 8.8907 9.2964 9.2964 9.7936 9.7936 11.7843 11.7843 12.7244 12.7244 14.0004 14.0004 k =-0.1155 0.1906 0.2228 ( 3991 PWs) bands (ev): -17.5549 -17.5549 -4.3105 -4.3105 -2.4787 -2.4787 -2.2847 -2.2847 0.0510 0.0510 1.9077 1.9077 4.1377 4.1377 4.2432 4.2432 4.4052 4.4052 4.5242 4.5242 4.9162 4.9162 5.0792 5.0792 5.3122 5.3122 5.3806 5.3806 5.6416 5.6416 6.0098 6.0098 6.3988 6.3988 7.9321 7.9321 8.9593 8.9593 9.2228 9.2228 9.8542 9.8542 11.6877 11.6877 12.7716 12.7716 13.9995 13.9995 k =-0.1083 0.1787 0.2089 ( 3997 PWs) bands (ev): -17.5555 -17.5555 -4.3062 -4.3062 -2.4636 -2.4636 -2.2853 -2.2853 0.0064 0.0064 1.9090 1.9090 4.1109 4.1109 4.2400 4.2400 4.3960 4.3960 4.5195 4.5195 4.9259 4.9259 5.0914 5.0914 5.3194 5.3194 5.4015 5.4015 5.6681 5.6681 6.0251 6.0251 6.4148 6.4148 7.9645 7.9645 9.0328 9.0328 9.1524 9.1524 9.9157 9.9157 11.5941 11.5941 12.8143 12.8143 13.9444 13.9444 k =-0.1010 0.1668 0.1950 ( 3993 PWs) bands (ev): -17.5561 -17.5561 -4.3021 -4.3021 -2.4487 -2.4487 -2.2854 -2.2854 -0.0373 -0.0373 1.9095 1.9095 4.0850 4.0850 4.2376 4.2376 4.3873 4.3873 4.5152 4.5152 4.9361 4.9361 5.1036 5.1036 5.3263 5.3263 5.4217 5.4217 5.6931 5.6931 6.0383 6.0383 6.4288 6.4288 8.0023 8.0023 9.0775 9.0775 9.1188 9.1188 9.9778 9.9778 11.5037 11.5037 12.8488 12.8488 13.8255 13.8255 k =-0.0938 0.1548 0.1810 ( 3983 PWs) bands (ev): -17.5567 -17.5567 -4.2981 -4.2981 -2.4342 -2.4342 -2.2850 -2.2850 -0.0796 -0.0796 1.9096 1.9096 4.0600 4.0600 4.2357 4.2357 4.3790 4.3790 4.5113 4.5113 4.9465 4.9465 5.1157 5.1157 5.3328 5.3328 5.4411 5.4411 5.7162 5.7162 6.0499 6.0499 6.4411 6.4411 8.0451 8.0451 9.0164 9.0164 9.1985 9.1985 10.0400 10.0400 11.4166 11.4166 12.8692 12.8692 13.7108 13.7108 k =-0.0866 0.1429 0.1671 ( 3987 PWs) bands (ev): -17.5573 -17.5573 -4.2943 -4.2943 -2.4204 -2.4204 -2.2840 -2.2840 -0.1205 -0.1205 1.9091 1.9091 4.0363 4.0363 4.2344 4.2344 4.3710 4.3710 4.5079 4.5079 4.9568 4.9568 5.1277 5.1277 5.3388 5.3388 5.4597 5.4597 5.7367 5.7367 6.0603 6.0603 6.4517 6.4517 8.0920 8.0920 8.9550 8.9550 9.2856 9.2856 10.1020 10.1020 11.3330 11.3330 12.8676 12.8676 13.6209 13.6209 k =-0.0794 0.1310 0.1532 ( 3991 PWs) bands (ev): -17.5578 -17.5578 -4.2908 -4.2908 -2.4075 -2.4075 -2.2820 -2.2820 -0.1595 -0.1595 1.9082 1.9082 4.0139 4.0139 4.2335 4.2335 4.3634 4.3634 4.5049 4.5049 4.9669 4.9669 5.1395 5.1395 5.3445 5.3445 5.4773 5.4773 5.7544 5.7544 6.0700 6.0700 6.4609 6.4609 8.1421 8.1421 8.8968 8.8968 9.3763 9.3763 10.1632 10.1632 11.2528 11.2528 12.8374 12.8374 13.5645 13.5645 k =-0.0722 0.1191 0.1393 ( 3999 PWs) bands (ev): -17.5583 -17.5583 -4.2874 -4.2874 -2.3960 -2.3960 -2.2791 -2.2791 -0.1964 -0.1964 1.9070 1.9070 3.9930 3.9930 4.2331 4.2331 4.3561 4.3561 4.5025 4.5025 4.9766 4.9766 5.1510 5.1510 5.3497 5.3497 5.4939 5.4939 5.7691 5.7691 6.0796 6.0796 6.4687 6.4687 8.1943 8.1943 8.8425 8.8425 9.4696 9.4696 10.2231 10.2231 11.1759 11.1759 12.7785 12.7785 13.5404 13.5404 k =-0.0650 0.1072 0.1253 ( 3999 PWs) bands (ev): -17.5588 -17.5588 -4.2844 -4.2844 -2.3860 -2.3860 -2.2752 -2.2752 -0.2309 -0.2309 1.9057 1.9057 3.9737 3.9737 4.2331 4.2331 4.3491 4.3491 4.5005 4.5005 4.9858 4.9858 5.1622 5.1622 5.3546 5.3546 5.5095 5.5095 5.7806 5.7806 6.0893 6.0893 6.4754 6.4754 8.2474 8.2474 8.7922 8.7922 9.5647 9.5647 10.2808 10.2808 11.1022 11.1022 12.6988 12.6988 13.5279 13.5279 k =-0.0577 0.0953 0.1114 ( 4003 PWs) bands (ev): -17.5593 -17.5593 -4.2816 -4.2816 -2.3777 -2.3777 -2.2702 -2.2702 -0.2628 -0.2628 1.9042 1.9042 3.9561 3.9561 4.2334 4.2334 4.3425 4.3425 4.4988 4.4988 4.9942 4.9942 5.1727 5.1727 5.3590 5.3590 5.5239 5.5239 5.7889 5.7889 6.0993 6.0993 6.4809 6.4809 8.3003 8.3003 8.7463 8.7463 9.6609 9.6609 10.3358 10.3358 11.0314 11.0314 12.6086 12.6086 13.4639 13.4639 k =-0.0505 0.0834 0.0975 ( 4007 PWs) bands (ev): -17.5597 -17.5597 -4.2790 -4.2790 -2.3712 -2.3712 -2.2645 -2.2645 -0.2917 -0.2917 1.9027 1.9027 3.9404 3.9404 4.2339 4.2339 4.3363 4.3363 4.4976 4.4976 5.0018 5.0018 5.1825 5.1825 5.3629 5.3629 5.5371 5.5371 5.7944 5.7944 6.1094 6.1094 6.4855 6.4855 8.3516 8.3516 8.7051 8.7051 9.7571 9.7571 10.3869 10.3869 10.9634 10.9634 12.5165 12.5165 13.3707 13.3707 k =-0.0433 0.0715 0.0836 ( 4005 PWs) bands (ev): -17.5600 -17.5600 -4.2768 -4.2768 -2.3661 -2.3661 -2.2583 -2.2583 -0.3174 -0.3174 1.9013 1.9013 3.9266 3.9266 4.2348 4.2348 4.3307 4.3307 4.4967 4.4967 5.0085 5.0085 5.1915 5.1915 5.3664 5.3664 5.5491 5.5491 5.7974 5.7974 6.1194 6.1194 6.4893 6.4893 8.3997 8.3997 8.6690 8.6690 9.8525 9.8525 10.4332 10.4332 10.8979 10.8979 12.4281 12.4281 13.2788 13.2788 k =-0.0361 0.0596 0.0696 ( 4009 PWs) bands (ev): -17.5603 -17.5603 -4.2750 -4.2750 -2.3624 -2.3624 -2.2521 -2.2521 -0.3396 -0.3396 1.8999 1.8999 3.9147 3.9147 4.2357 4.2357 4.3255 4.3255 4.4959 4.4959 5.0143 5.0143 5.1995 5.1995 5.3693 5.3693 5.5597 5.5597 5.7985 5.7985 6.1287 6.1287 6.4924 6.4924 8.4431 8.4431 8.6385 8.6385 9.9457 9.9457 10.4732 10.4732 10.8351 10.8351 12.3477 12.3477 13.1946 13.1946 k =-0.0289 0.0476 0.0557 ( 4009 PWs) bands (ev): -17.5606 -17.5606 -4.2734 -4.2734 -2.3598 -2.3598 -2.2464 -2.2464 -0.3582 -0.3582 1.8988 1.8988 3.9050 3.9050 4.2367 4.2367 4.3211 4.3211 4.4954 4.4954 5.0190 5.0190 5.2062 5.2062 5.3718 5.3718 5.5687 5.5687 5.7983 5.7983 6.1372 6.1372 6.4947 6.4947 8.4800 8.4800 8.6143 8.6143 10.0355 10.0355 10.5049 10.5049 10.7760 10.7760 12.2782 12.2782 13.1214 13.1214 k =-0.0217 0.0357 0.0418 ( 4021 PWs) bands (ev): -17.5608 -17.5608 -4.2722 -4.2722 -2.3579 -2.3579 -2.2415 -2.2415 -0.3728 -0.3728 1.8978 1.8978 3.8973 3.8973 4.2376 4.2376 4.3174 4.3174 4.4951 4.4951 5.0228 5.0228 5.2116 5.2116 5.3736 5.3736 5.5759 5.5759 5.7973 5.7973 6.1441 6.1441 6.4965 6.4965 8.5080 8.5080 8.5974 8.5974 10.1196 10.1196 10.5249 10.5249 10.7235 10.7235 12.2218 12.2218 13.0617 13.0617 k =-0.0144 0.0238 0.0279 ( 4029 PWs) bands (ev): -17.5609 -17.5609 -4.2713 -4.2713 -2.3567 -2.3567 -2.2378 -2.2378 -0.3834 -0.3834 1.8971 1.8971 3.8918 3.8918 4.2384 4.2384 4.3147 4.3147 4.4949 4.4949 5.0254 5.0254 5.2156 5.2156 5.3750 5.3750 5.5813 5.5813 5.7961 5.7961 6.1494 6.1494 6.4978 6.4978 8.5250 8.5250 8.5893 8.5893 10.1944 10.1944 10.5284 10.5284 10.6839 10.6839 12.1803 12.1803 13.0175 13.0175 k =-0.0072 0.0119 0.0139 ( 4033 PWs) bands (ev): -17.5610 -17.5610 -4.2708 -4.2708 -2.3561 -2.3561 -2.2355 -2.2355 -0.3898 -0.3898 1.8966 1.8966 3.8885 3.8885 4.2389 4.2389 4.3130 4.3130 4.4947 4.4947 5.0270 5.0270 5.2180 5.2180 5.3758 5.3758 5.5846 5.5846 5.7953 5.7953 6.1527 6.1527 6.4985 6.4985 8.5315 8.5315 8.5884 8.5884 10.2519 10.2519 10.5155 10.5155 10.6633 10.6633 12.1549 12.1549 12.9903 12.9903 k = 0.0000 0.0000 0.0000 ( 4045 PWs) bands (ev): -17.5610 -17.5610 -4.2706 -4.2706 -2.3559 -2.3559 -2.2347 -2.2347 -0.3920 -0.3920 1.8965 1.8965 3.8874 3.8874 4.2391 4.2391 4.3124 4.3124 4.4946 4.4946 5.0275 5.0275 5.2188 5.2188 5.3760 5.3760 5.5857 5.5857 5.7949 5.7949 6.1537 6.1537 6.4987 6.4987 8.5327 8.5327 8.5892 8.5892 10.2755 10.2755 10.5054 10.5054 10.6580 10.6580 12.1463 12.1463 12.9812 12.9812 k = 0.0000 0.0000 0.0000 ( 4045 PWs) bands (ev): -17.5610 -17.5610 -4.2706 -4.2706 -2.3559 -2.3559 -2.2347 -2.2347 -0.3920 -0.3920 1.8965 1.8965 3.8874 3.8874 4.2391 4.2391 4.3124 4.3124 4.4946 4.4946 5.0275 5.0275 5.2188 5.2188 5.3760 5.3760 5.5857 5.5857 5.7949 5.7949 6.1537 6.1537 6.4987 6.4987 8.5327 8.5327 8.5892 8.5892 10.2755 10.2755 10.5054 10.5054 10.6580 10.6580 12.1463 12.1463 12.9812 12.9812 k = 0.0167 0.0101-0.0000 ( 4029 PWs) bands (ev): -17.5610 -17.5610 -4.2707 -4.2707 -2.3563 -2.3563 -2.2347 -2.2347 -0.3903 -0.3903 1.8944 1.8944 3.8885 3.8885 4.2391 4.2391 4.3122 4.3122 4.4944 4.4944 5.0273 5.0273 5.2187 5.2187 5.3757 5.3757 5.5857 5.5857 5.7903 5.7903 6.1470 6.1470 6.5133 6.5133 8.5327 8.5327 8.5886 8.5886 10.2746 10.2746 10.5091 10.5091 10.6613 10.6613 12.1505 12.1505 12.9732 12.9732 k = 0.0333 0.0202-0.0000 ( 4021 PWs) bands (ev): -17.5610 -17.5610 -4.2710 -4.2710 -2.3577 -2.3577 -2.2346 -2.2346 -0.3854 -0.3854 1.8881 1.8881 3.8919 3.8919 4.2392 4.2392 4.3112 4.3112 4.4936 4.4936 5.0267 5.0267 5.2185 5.2185 5.3745 5.3745 5.5857 5.5857 5.7763 5.7763 6.1301 6.1301 6.5536 6.5536 8.5327 8.5327 8.5871 8.5871 10.2720 10.2720 10.5200 10.5200 10.6713 10.6713 12.1633 12.1633 12.9501 12.9501 k = 0.0500 0.0303-0.0000 ( 4021 PWs) bands (ev): -17.5610 -17.5610 -4.2714 -4.2714 -2.3600 -2.3600 -2.2345 -2.2345 -0.3772 -0.3772 1.8778 1.8778 3.8973 3.8973 4.2392 4.2392 4.3095 4.3095 4.4922 4.4922 5.0254 5.0254 5.2180 5.2180 5.3725 5.3725 5.5856 5.5856 5.7534 5.7534 6.1099 6.1099 6.6124 6.6124 8.5328 8.5328 8.5846 8.5846 10.2679 10.2679 10.5382 10.5382 10.6878 10.6878 12.1843 12.1843 12.9136 12.9136 k = 0.0667 0.0404-0.0000 ( 4021 PWs) bands (ev): -17.5610 -17.5610 -4.2720 -4.2720 -2.3632 -2.3632 -2.2343 -2.2343 -0.3659 -0.3659 1.8636 1.8636 3.9046 3.9046 4.2393 4.2393 4.3073 4.3073 4.4902 4.4902 5.0236 5.0236 5.2174 5.2174 5.3698 5.3698 5.5855 5.5855 5.7225 5.7225 6.0908 6.0908 6.6843 6.6843 8.5331 8.5331 8.5813 8.5813 10.2623 10.2623 10.5633 10.5633 10.7108 10.7108 12.2136 12.2136 12.8663 12.8663 k = 0.0833 0.0505-0.0000 ( 4029 PWs) bands (ev): -17.5609 -17.5609 -4.2728 -4.2728 -2.3671 -2.3671 -2.2341 -2.2341 -0.3516 -0.3516 1.8460 1.8460 3.9135 3.9135 4.2394 4.2394 4.3044 4.3044 4.4878 4.4878 5.0210 5.0210 5.2165 5.2165 5.3663 5.3663 5.5853 5.5853 5.6852 5.6852 6.0749 6.0749 6.7660 6.7660 8.5335 8.5335 8.5773 8.5773 10.2554 10.2554 10.5951 10.5951 10.7399 10.7399 12.2510 12.2510 12.8108 12.8108 k = 0.1000 0.0606-0.0000 ( 4022 PWs) bands (ev): -17.5609 -17.5609 -4.2738 -4.2738 -2.3718 -2.3718 -2.2339 -2.2339 -0.3343 -0.3343 1.8251 1.8251 3.9238 3.9238 4.2395 4.2395 4.3011 4.3011 4.4849 4.4849 5.0177 5.0177 5.2155 5.2155 5.3624 5.3624 5.5851 5.5851 5.6432 5.6432 6.0623 6.0623 6.8557 6.8557 8.5341 8.5341 8.5727 8.5727 10.2475 10.2475 10.6335 10.6335 10.7751 10.7751 12.2961 12.2961 12.7496 12.7496 k = 0.1167 0.0707-0.0000 ( 4022 PWs) bands (ev): -17.5608 -17.5608 -4.2748 -4.2748 -2.3771 -2.3771 -2.2336 -2.2336 -0.3144 -0.3144 1.8016 1.8016 3.9351 3.9351 4.2396 4.2396 4.2972 4.2972 4.4816 4.4816 5.0135 5.0135 5.2143 5.2143 5.3576 5.3576 5.5848 5.5848 5.5983 5.5983 6.0525 6.0525 6.9524 6.9524 8.5349 8.5349 8.5679 8.5679 10.2387 10.2387 10.6780 10.6780 10.8160 10.8160 12.3487 12.3487 12.6846 12.6846 k = 0.1333 0.0808-0.0000 ( 4002 PWs) bands (ev): -17.5608 -17.5608 -4.2761 -4.2761 -2.3830 -2.3830 -2.2333 -2.2333 -0.2920 -0.2920 1.7756 1.7756 3.9472 3.9472 4.2399 4.2399 4.2928 4.2928 4.4780 4.4780 5.0082 5.0082 5.2131 5.2131 5.3523 5.3523 5.5519 5.5519 5.5847 5.5847 6.0449 6.0449 7.0554 7.0554 8.5362 8.5362 8.5630 8.5630 10.2293 10.2293 10.7282 10.7282 10.8624 10.8624 12.4086 12.4086 12.6175 12.6175 k = 0.1500 0.0909-0.0000 ( 3990 PWs) bands (ev): -17.5607 -17.5607 -4.2774 -4.2774 -2.3894 -2.3894 -2.2329 -2.2329 -0.2673 -0.2673 1.7478 1.7478 3.9597 3.9597 4.2401 4.2401 4.2881 4.2881 4.4740 4.4740 5.0015 5.0015 5.2117 5.2117 5.3465 5.3465 5.5053 5.5053 5.5845 5.5845 6.0390 6.0390 7.1644 7.1644 8.5377 8.5377 8.5582 8.5582 10.2194 10.2194 10.7839 10.7839 10.9140 10.9140 12.4754 12.4754 12.5497 12.5497 k = 0.1667 0.1010-0.0000 ( 3990 PWs) bands (ev): -17.5606 -17.5606 -4.2788 -4.2788 -2.3961 -2.3961 -2.2325 -2.2325 -0.2406 -0.2406 1.7185 1.7185 3.9723 3.9723 4.2402 4.2402 4.2830 4.2830 4.4699 4.4699 4.9930 4.9930 5.2100 5.2100 5.3402 5.3402 5.4595 5.4595 5.5841 5.5841 6.0343 6.0343 7.2790 7.2790 8.5395 8.5395 8.5538 8.5538 10.2093 10.2093 10.8446 10.8446 10.9704 10.9704 12.4821 12.4821 12.5489 12.5489 k = 0.1833 0.1111-0.0000 ( 3994 PWs) bands (ev): -17.5605 -17.5605 -4.2804 -4.2804 -2.4030 -2.4030 -2.2321 -2.2321 -0.2121 -0.2121 1.6881 1.6881 3.9846 3.9846 4.2404 4.2404 4.2777 4.2777 4.4656 4.4656 4.9824 4.9824 5.2082 5.2082 5.3335 5.3335 5.4155 5.4155 5.5838 5.5838 6.0305 6.0305 7.3992 7.3992 8.5410 8.5410 8.5505 8.5505 10.1990 10.1990 10.9098 10.9098 11.0314 11.0314 12.4156 12.4156 12.6288 12.6288 k = 0.2000 0.1212-0.0000 ( 3994 PWs) bands (ev): -17.5605 -17.5605 -4.2820 -4.2820 -2.4102 -2.4102 -2.2317 -2.2317 -0.1821 -0.1821 1.6570 1.6570 3.9964 3.9964 4.2405 4.2405 4.2722 4.2722 4.4613 4.4613 4.9694 4.9694 5.2063 5.2063 5.3265 5.3265 5.3741 5.3741 5.5834 5.5834 6.0274 6.0274 7.5247 7.5247 8.5407 8.5407 8.5499 8.5499 10.1888 10.1888 10.9793 10.9793 11.0967 11.0967 12.3506 12.3506 12.7149 12.7149 k = 0.2167 0.1313-0.0000 ( 3994 PWs) bands (ev): -17.5604 -17.5604 -4.2836 -4.2836 -2.4174 -2.4174 -2.2313 -2.2313 -0.1510 -0.1510 1.6257 1.6257 4.0075 4.0075 4.2405 4.2405 4.2666 4.2666 4.4570 4.4570 4.9537 4.9537 5.2043 5.2043 5.3194 5.3194 5.3361 5.3361 5.5830 5.5830 6.0247 6.0247 7.6554 7.6554 8.5385 8.5385 8.5522 8.5522 10.1787 10.1787 11.0525 11.0525 11.1657 11.1657 12.2876 12.2876 12.8068 12.8068 k = 0.2333 0.1414-0.0000 ( 4006 PWs) bands (ev): -17.5603 -17.5603 -4.2853 -4.2853 -2.4246 -2.4246 -2.2308 -2.2308 -0.1189 -0.1189 1.5944 1.5944 4.0175 4.0175 4.2403 4.2403 4.2611 4.2611 4.4528 4.4528 4.9350 4.9350 5.2021 5.2021 5.3019 5.3019 5.3121 5.3121 5.5826 5.5826 6.0225 6.0225 7.7911 7.7911 8.5360 8.5360 8.5560 8.5560 10.1689 10.1689 11.1289 11.1289 11.2383 11.2383 12.2269 12.2269 12.9043 12.9043 k = 0.2500 0.1515-0.0000 ( 4006 PWs) bands (ev): -17.5602 -17.5602 -4.2870 -4.2870 -2.4317 -2.4317 -2.2304 -2.2304 -0.0863 -0.0863 1.5634 1.5634 4.0265 4.0265 4.2398 4.2398 4.2560 4.2560 4.4490 4.4490 4.9132 4.9132 5.2000 5.2000 5.2721 5.2721 5.3047 5.3047 5.5821 5.5821 6.0206 6.0206 7.9318 7.9318 8.5337 8.5337 8.5605 8.5605 10.1594 10.1594 11.2082 11.2082 11.3138 11.3138 12.1686 12.1686 13.0071 13.0071 k = 0.2667 0.1616-0.0000 ( 3974 PWs) bands (ev): -17.5601 -17.5601 -4.2887 -4.2887 -2.4387 -2.4387 -2.2299 -2.2299 -0.0535 -0.0535 1.5333 1.5333 4.0342 4.0342 4.2387 4.2387 4.2516 4.2516 4.4455 4.4455 4.8888 4.8888 5.1978 5.1978 5.2468 5.2468 5.2974 5.2974 5.5817 5.5817 6.0191 6.0191 8.0771 8.0771 8.5320 8.5320 8.5656 8.5656 10.1504 10.1504 11.2897 11.2897 11.3919 11.3919 12.1130 12.1130 13.1150 13.1150 k = 0.2833 0.1717-0.0000 ( 3978 PWs) bands (ev): -17.5600 -17.5600 -4.2904 -4.2904 -2.4455 -2.4455 -2.2295 -2.2295 -0.0207 -0.0207 1.5040 1.5040 4.0403 4.0403 4.2363 4.2363 4.2485 4.2485 4.4424 4.4424 4.8621 4.8621 5.1956 5.1956 5.2255 5.2255 5.2902 5.2902 5.5813 5.5813 6.0177 6.0177 8.2270 8.2270 8.5308 8.5308 8.5710 8.5710 10.1418 10.1418 11.3730 11.3730 11.4721 11.4721 12.0597 12.0597 13.2277 13.2277 k = 0.3000 0.1818-0.0000 ( 3986 PWs) bands (ev): -17.5600 -17.5600 -4.2921 -4.2921 -2.4519 -2.4519 -2.2290 -2.2290 0.0115 0.0115 1.4760 1.4760 4.0449 4.0449 4.2326 4.2326 4.2468 4.2468 4.4398 4.4398 4.8339 4.8339 5.1934 5.1934 5.2079 5.2079 5.2831 5.2831 5.5809 5.5809 6.0164 6.0164 8.3810 8.3810 8.5301 8.5301 8.5767 8.5767 10.1338 10.1338 11.4573 11.4573 11.5536 11.5536 12.0087 12.0087 13.3447 13.3447 k = 0.3167 0.1919-0.0000 ( 3978 PWs) bands (ev): -17.5599 -17.5599 -4.2937 -4.2937 -2.4580 -2.4580 -2.2286 -2.2286 0.0430 0.0430 1.4494 1.4494 4.0479 4.0479 4.2282 4.2282 4.2461 4.2461 4.4379 4.4379 4.8050 4.8050 5.1911 5.1911 5.1938 5.1938 5.2763 5.2763 5.5805 5.5805 6.0153 6.0153 8.5295 8.5295 8.5394 8.5394 8.5825 8.5825 10.1263 10.1263 11.5419 11.5419 11.6360 11.6360 11.9594 11.9594 13.3014 13.3014 k = 0.3333 0.2020-0.0000 ( 3982 PWs) bands (ev): -17.5598 -17.5598 -4.2952 -4.2952 -2.4637 -2.4637 -2.2282 -2.2282 0.0733 0.0733 1.4244 1.4244 4.0494 4.0494 4.2237 4.2237 4.2458 4.2458 4.4368 4.4368 4.7762 4.7762 5.1816 5.1816 5.1895 5.1895 5.2698 5.2698 5.5800 5.5800 6.0144 6.0144 8.5300 8.5300 8.5883 8.5883 8.7006 8.7006 10.1194 10.1194 11.6261 11.6261 11.7183 11.7183 11.9113 11.9113 13.1018 13.1018 k = 0.3500 0.2121-0.0000 ( 3982 PWs) bands (ev): -17.5597 -17.5597 -4.2966 -4.2966 -2.4690 -2.4690 -2.2278 -2.2278 0.1021 0.1021 1.4013 1.4013 4.0496 4.0496 4.2193 4.2193 4.2457 4.2457 4.4363 4.4363 4.7482 4.7482 5.1720 5.1720 5.1875 5.1875 5.2638 5.2638 5.5796 5.5796 6.0135 6.0135 8.5305 8.5305 8.5941 8.5941 8.8652 8.8652 10.1131 10.1131 11.7088 11.7088 11.7998 11.7998 11.8630 11.8630 12.9025 12.9025 k = 0.3667 0.2222-0.0000 ( 3978 PWs) bands (ev): -17.5597 -17.5597 -4.2980 -4.2980 -2.4738 -2.4738 -2.2275 -2.2275 0.1290 0.1290 1.3802 1.3802 4.0484 4.0484 4.2151 4.2151 4.2457 4.2457 4.4366 4.4366 4.7217 4.7217 5.1642 5.1642 5.1858 5.1858 5.2581 5.2581 5.5793 5.5793 6.0128 6.0128 8.5313 8.5313 8.5997 8.5997 9.0322 9.0322 10.1075 10.1075 11.7878 11.7878 11.8135 11.8135 11.8792 11.8792 12.7092 12.7092 k = 0.3833 0.2323-0.0000 ( 3982 PWs) bands (ev): -17.5596 -17.5596 -4.2992 -4.2992 -2.4782 -2.4782 -2.2272 -2.2272 0.1538 0.1538 1.3612 1.3612 4.0464 4.0464 4.2113 4.2113 4.2458 4.2458 4.4376 4.4376 4.6970 4.6970 5.1579 5.1579 5.1841 5.1841 5.2529 5.2529 5.5790 5.5790 6.0122 6.0122 8.5322 8.5322 8.6050 8.6050 9.2008 9.2008 10.1025 10.1025 11.7557 11.7557 11.8656 11.8656 11.9554 11.9554 12.5279 12.5279 k = 0.4000 0.2424-0.0000 ( 3978 PWs) bands (ev): -17.5596 -17.5596 -4.3003 -4.3003 -2.4820 -2.4820 -2.2269 -2.2269 0.1759 0.1759 1.3445 1.3445 4.0436 4.0436 4.2078 4.2078 4.2458 4.2458 4.4391 4.4391 4.6748 4.6748 5.1528 5.1528 5.1827 5.1827 5.2482 5.2482 5.5787 5.5787 6.0116 6.0116 8.5332 8.5332 8.6098 8.6098 9.3697 9.3697 10.0982 10.0982 11.6888 11.6888 11.9357 11.9357 12.0269 12.0269 12.3662 12.3662 k = 0.4167 0.2525-0.0000 ( 3970 PWs) bands (ev): -17.5595 -17.5595 -4.3012 -4.3012 -2.4852 -2.4852 -2.2266 -2.2266 0.1953 0.1953 1.3301 1.3301 4.0404 4.0404 4.2049 4.2049 4.2459 4.2459 4.4412 4.4412 4.6551 4.6551 5.1487 5.1487 5.1815 5.1815 5.2443 5.2443 5.5785 5.5785 6.0112 6.0112 8.5342 8.5342 8.6141 8.6141 9.5369 9.5369 10.0945 10.0945 11.6050 11.6050 11.9970 11.9970 12.0921 12.0921 12.2342 12.2342 k = 0.4333 0.2626-0.0000 ( 3974 PWs) bands (ev): -17.5595 -17.5595 -4.3020 -4.3020 -2.4879 -2.4879 -2.2264 -2.2264 0.2115 0.2115 1.3182 1.3182 4.0373 4.0373 4.2025 4.2025 4.2460 4.2460 4.4435 4.4435 4.6383 4.6383 5.1454 5.1454 5.1805 5.1805 5.2409 5.2409 5.5783 5.5783 6.0108 6.0108 8.5351 8.5351 8.6177 8.6177 9.6992 9.6992 10.0915 10.0915 11.5020 11.5020 12.0392 12.0392 12.1452 12.1452 12.1500 12.1500 k = 0.4500 0.2727-0.0000 ( 3978 PWs) bands (ev): -17.5594 -17.5594 -4.3026 -4.3026 -2.4900 -2.4900 -2.2263 -2.2263 0.2244 0.2244 1.3089 1.3089 4.0344 4.0344 4.2006 4.2006 4.2460 4.2460 4.4458 4.4458 4.6248 4.6248 5.1430 5.1430 5.1797 5.1797 5.2382 5.2382 5.5781 5.5781 6.0106 6.0106 8.5359 8.5359 8.6206 8.6206 9.8512 9.8512 10.0891 10.0891 11.3864 11.3864 12.0287 12.0287 12.1330 12.1330 12.1963 12.1963 k = 0.4667 0.2828-0.0000 ( 3978 PWs) bands (ev): -17.5594 -17.5594 -4.3030 -4.3030 -2.4915 -2.4915 -2.2261 -2.2261 0.2338 0.2338 1.3022 1.3022 4.0322 4.0322 4.1992 4.1992 4.2460 4.2460 4.4477 4.4477 4.6148 4.6148 5.1413 5.1413 5.1791 5.1791 5.2362 5.2362 5.5780 5.5780 6.0104 6.0104 8.5365 8.5365 8.6228 8.6228 9.9829 9.9829 10.0874 10.0874 11.2741 11.2741 11.9959 11.9959 12.1569 12.1569 12.2315 12.2315 k = 0.4833 0.2929-0.0000 ( 3978 PWs) bands (ev): -17.5594 -17.5594 -4.3033 -4.3033 -2.4924 -2.4924 -2.2261 -2.2261 0.2395 0.2395 1.2982 1.2982 4.0307 4.0307 4.1984 4.1984 4.2460 4.2460 4.4491 4.4491 4.6086 4.6086 5.1402 5.1402 5.1787 5.1787 5.2351 5.2351 5.5779 5.5779 6.0103 6.0103 8.5369 8.5369 8.6241 8.6241 10.0775 10.0775 10.0864 10.0864 11.1885 11.1885 11.9751 11.9751 12.1756 12.1756 12.2534 12.2534 k = 0.5000 0.3030-0.0000 ( 3978 PWs) bands (ev): -17.5594 -17.5594 -4.3034 -4.3034 -2.4927 -2.4927 -2.2260 -2.2260 0.2414 0.2414 1.2968 1.2968 4.0302 4.0302 4.1981 4.1981 4.2460 4.2460 4.4496 4.4496 4.6066 4.6066 5.1399 5.1399 5.1786 5.1786 5.2347 5.2347 5.5779 5.5779 6.0103 6.0103 8.5370 8.5370 8.6245 8.6245 10.0861 10.0861 10.1130 10.1130 11.1556 11.1556 11.9684 11.9684 12.1822 12.1822 12.2608 12.2608 k = 0.5000 0.3030-0.0000 ( 3978 PWs) bands (ev): -17.5594 -17.5594 -4.3034 -4.3034 -2.4927 -2.4927 -2.2260 -2.2260 0.2414 0.2414 1.2968 1.2968 4.0302 4.0302 4.1981 4.1981 4.2460 4.2460 4.4496 4.4496 4.6066 4.6066 5.1399 5.1399 5.1786 5.1786 5.2347 5.2347 5.5779 5.5779 6.0103 6.0103 8.5370 8.5370 8.6245 8.6245 10.0861 10.0861 10.1130 10.1130 11.1556 11.1556 11.9684 11.9684 12.1822 12.1822 12.2608 12.2608 k = 0.4930 0.3146 0.0136 ( 3982 PWs) bands (ev): -17.5594 -17.5594 -4.3035 -4.3035 -2.4927 -2.4927 -2.2267 -2.2267 0.2426 0.2426 1.2971 1.2971 4.0310 4.0310 4.1982 4.1982 4.2467 4.2467 4.4499 4.4499 4.6072 4.6072 5.1399 5.1399 5.1782 5.1782 5.2349 5.2349 5.5773 5.5773 6.0087 6.0087 8.5302 8.5302 8.6188 8.6188 10.0953 10.0953 10.1130 10.1130 11.1513 11.1513 11.9750 11.9750 12.1812 12.1812 12.2595 12.2595 k = 0.4859 0.3262 0.0272 ( 3984 PWs) bands (ev): -17.5593 -17.5593 -4.3038 -4.3038 -2.4927 -2.4927 -2.2285 -2.2285 0.2464 0.2464 1.2981 1.2981 4.0333 4.0333 4.1986 4.1986 4.2487 4.2487 4.4509 4.4509 4.6089 4.6089 5.1400 5.1400 5.1772 5.1772 5.2356 5.2356 5.5757 5.5757 6.0040 6.0040 8.5041 8.5041 8.6081 8.6081 10.1123 10.1123 10.1226 10.1226 11.1385 11.1385 11.9945 11.9945 12.1782 12.1782 12.2561 12.2561 k = 0.4789 0.3378 0.0407 ( 3976 PWs) bands (ev): -17.5592 -17.5592 -4.3043 -4.3043 -2.4927 -2.4927 -2.2315 -2.2315 0.2527 0.2527 1.2996 1.2996 4.0372 4.0372 4.1995 4.1995 4.2520 4.2520 4.4525 4.4525 4.6119 4.6119 5.1402 5.1402 5.1756 5.1756 5.2367 5.2367 5.5729 5.5729 5.9962 5.9962 8.4518 8.4518 8.6027 8.6027 10.1122 10.1122 10.1638 10.1638 11.1170 11.1170 12.0261 12.0261 12.1730 12.1730 12.2520 12.2520 k = 0.4718 0.3494 0.0543 ( 3984 PWs) bands (ev): -17.5590 -17.5590 -4.3050 -4.3050 -2.4928 -2.4928 -2.2357 -2.2357 0.2614 0.2614 1.3017 1.3017 4.0426 4.0426 4.2008 4.2008 4.2563 4.2563 4.4549 4.4549 4.6159 4.6159 5.1402 5.1402 5.1735 5.1735 5.2380 5.2380 5.5690 5.5690 5.9854 5.9854 8.3758 8.3758 8.6037 8.6037 10.1114 10.1114 10.2165 10.2165 11.0866 11.0866 12.0677 12.0677 12.1668 12.1668 12.2488 12.2488 k = 0.4648 0.3610 0.0679 ( 3982 PWs) bands (ev): -17.5588 -17.5588 -4.3059 -4.3059 -2.4930 -2.4930 -2.2407 -2.2407 0.2724 0.2724 1.3045 1.3045 4.0494 4.0494 4.2026 4.2026 4.2618 4.2618 4.4581 4.4581 4.6208 4.6208 5.1401 5.1401 5.1712 5.1712 5.2396 5.2396 5.5641 5.5641 5.9719 5.9719 8.2825 8.2825 8.6087 8.6087 10.1100 10.1100 10.2771 10.2771 11.0473 11.0473 12.1106 12.1106 12.1674 12.1674 12.2475 12.2475 k = 0.4578 0.3726 0.0815 ( 3986 PWs) bands (ev): -17.5585 -17.5585 -4.3070 -4.3070 -2.4933 -2.4933 -2.2466 -2.2466 0.2856 0.2856 1.3079 1.3079 4.0577 4.0577 4.2050 4.2050 4.2683 4.2683 4.4620 4.4620 4.6267 4.6267 5.1396 5.1396 5.1690 5.1690 5.2413 5.2413 5.5580 5.5580 5.9557 5.9557 8.1767 8.1767 8.6163 8.6163 10.1077 10.1077 10.3429 10.3429 10.9992 10.9992 12.1246 12.1246 12.2024 12.2024 12.2505 12.2505 k = 0.4507 0.3843 0.0951 ( 3986 PWs) bands (ev): -17.5582 -17.5582 -4.3083 -4.3083 -2.4939 -2.4939 -2.2532 -2.2532 0.3008 0.3008 1.3119 1.3119 4.0675 4.0675 4.2081 4.2081 4.2758 4.2758 4.4669 4.4669 4.6333 4.6333 5.1385 5.1385 5.1672 5.1672 5.2431 5.2431 5.5509 5.5509 5.9370 5.9370 8.0618 8.0618 8.6256 8.6256 10.1040 10.1040 10.4122 10.4122 10.9425 10.9425 12.1187 12.1187 12.2378 12.2378 12.2816 12.2816 k = 0.4437 0.3959 0.1087 ( 3988 PWs) bands (ev): -17.5578 -17.5578 -4.3098 -4.3098 -2.4949 -2.4949 -2.2601 -2.2601 0.3180 0.3180 1.3166 1.3166 4.0785 4.0785 4.2119 4.2119 4.2841 4.2841 4.4727 4.4727 4.6406 4.6406 5.1365 5.1365 5.1662 5.1662 5.2449 5.2449 5.5427 5.5427 5.9161 5.9161 7.9403 7.9403 8.6362 8.6362 10.0986 10.0986 10.4836 10.4836 10.8779 10.8779 12.1110 12.1110 12.2442 12.2442 12.3494 12.3494 k = 0.4367 0.4075 0.1222 ( 3998 PWs) bands (ev): -17.5574 -17.5574 -4.3115 -4.3115 -2.4962 -2.4962 -2.2673 -2.2673 0.3369 0.3369 1.3220 1.3220 4.0907 4.0907 4.2165 4.2165 4.2932 4.2932 4.4795 4.4795 4.6484 4.6484 5.1334 5.1334 5.1663 5.1663 5.2465 5.2465 5.5336 5.5336 5.8932 5.8932 7.8142 7.8142 8.6479 8.6479 10.0910 10.0910 10.5566 10.5566 10.8059 10.8059 12.1049 12.1049 12.2473 12.2473 12.4200 12.4200 k = 0.4296 0.4191 0.1358 ( 3990 PWs) bands (ev): -17.5570 -17.5570 -4.3133 -4.3133 -2.4981 -2.4981 -2.2745 -2.2745 0.3573 0.3573 1.3280 1.3280 4.1041 4.1041 4.2219 4.2219 4.3033 4.3033 4.4874 4.4874 4.6567 4.6567 5.1293 5.1293 5.1676 5.1676 5.2481 5.2481 5.5235 5.5235 5.8685 5.8685 7.6850 7.6850 8.6602 8.6602 10.0807 10.0807 10.6307 10.6307 10.7276 10.7276 12.1017 12.1017 12.2498 12.2498 12.4812 12.4812 k = 0.4226 0.4307 0.1494 ( 3996 PWs) bands (ev): -17.5566 -17.5566 -4.3154 -4.3154 -2.5007 -2.5007 -2.2814 -2.2814 0.3790 0.3790 1.3346 1.3346 4.1185 4.1185 4.2281 4.2281 4.3141 4.3141 4.4963 4.4963 4.6652 4.6652 5.1244 5.1244 5.1698 5.1698 5.2493 5.2493 5.5126 5.5126 5.8420 5.8420 7.5538 7.5538 8.6730 8.6730 10.0671 10.0671 10.6434 10.6434 10.7063 10.7063 12.1014 12.1014 12.2516 12.2516 12.5195 12.5195 k = 0.4155 0.4423 0.1630 ( 3992 PWs) bands (ev): -17.5561 -17.5561 -4.3176 -4.3176 -2.5040 -2.5040 -2.2879 -2.2879 0.4019 0.4019 1.3420 1.3420 4.1340 4.1340 4.2352 4.2352 4.3256 4.3256 4.5064 4.5064 4.6740 4.6740 5.1191 5.1191 5.1728 5.1728 5.2502 5.2502 5.5008 5.5008 5.8144 5.8144 7.4216 7.4216 8.6861 8.6861 10.0496 10.0496 10.5550 10.5550 10.7829 10.7829 12.1040 12.1040 12.2523 12.2523 12.5246 12.5246 k = 0.4085 0.4540 0.1766 ( 3998 PWs) bands (ev): -17.5555 -17.5555 -4.3200 -4.3200 -2.5081 -2.5081 -2.2937 -2.2937 0.4257 0.4257 1.3501 1.3501 4.1501 4.1501 4.2430 4.2430 4.3379 4.3379 4.5175 4.5175 4.6828 4.6828 5.1134 5.1134 5.1766 5.1766 5.2507 5.2507 5.4884 5.4884 5.7855 5.7855 7.2893 7.2893 8.6993 8.6993 10.0276 10.0276 10.4629 10.4629 10.8609 10.8609 12.1094 12.1094 12.2514 12.2514 12.5009 12.5009 k = 0.4015 0.4656 0.1901 ( 3998 PWs) bands (ev): -17.5550 -17.5550 -4.3225 -4.3225 -2.5131 -2.5131 -2.2986 -2.2986 0.4502 0.4502 1.3588 1.3588 4.1671 4.1671 4.2518 4.2518 4.3508 4.3508 4.5297 4.5297 4.6915 4.6915 5.1078 5.1078 5.1808 5.1808 5.2508 5.2508 5.4755 5.4755 5.7559 5.7559 7.1574 7.1574 8.7124 8.7124 10.0009 10.0009 10.3680 10.3680 10.9405 10.9405 12.1170 12.1170 12.2483 12.2483 12.4632 12.4632 k = 0.3944 0.4772 0.2037 ( 3994 PWs) bands (ev): -17.5545 -17.5545 -4.3252 -4.3252 -2.5189 -2.5189 -2.3027 -2.3027 0.4752 0.4752 1.3683 1.3683 4.1846 4.1846 4.2615 4.2615 4.3643 4.3643 4.5429 4.5429 4.7002 4.7002 5.1022 5.1022 5.1854 5.1854 5.2505 5.2505 5.4623 5.4623 5.7256 5.7256 7.0265 7.0265 8.7254 8.7254 9.9689 9.9689 10.2710 10.2710 11.0219 11.0219 12.1262 12.1262 12.2424 12.2424 12.4227 12.4227 k = 0.3874 0.4888 0.2173 ( 3998 PWs) bands (ev): -17.5539 -17.5539 -4.3280 -4.3280 -2.5256 -2.5256 -2.3058 -2.3058 0.5004 0.5004 1.3785 1.3785 4.2025 4.2025 4.2721 4.2721 4.3783 4.3783 4.5570 4.5570 4.7086 4.7086 5.0970 5.0970 5.1902 5.1902 5.2495 5.2495 5.4490 5.4490 5.6948 5.6948 6.8971 6.8971 8.7382 8.7382 9.9314 9.9314 10.1727 10.1727 11.1051 11.1051 12.1364 12.1364 12.2330 12.2330 12.3858 12.3858 k = 0.3803 0.5004 0.2309 ( 3998 PWs) bands (ev): -17.5533 -17.5533 -4.3309 -4.3309 -2.5330 -2.5330 -2.3079 -2.3079 0.5256 0.5256 1.3894 1.3894 4.2206 4.2206 4.2838 4.2838 4.3929 4.3929 4.5720 4.5720 4.7167 4.7167 5.0923 5.0923 5.1949 5.1949 5.2479 5.2479 5.4360 5.4360 5.6638 5.6638 6.7698 6.7698 8.7508 8.7508 9.8883 9.8883 10.0736 10.0736 11.1902 11.1902 12.1461 12.1461 12.2200 12.2200 12.3557 12.3557 k = 0.3733 0.5120 0.2445 ( 4002 PWs) bands (ev): -17.5528 -17.5528 -4.3338 -4.3338 -2.5409 -2.5409 -2.3090 -2.3090 0.5507 0.5507 1.4010 1.4010 4.2387 4.2387 4.2966 4.2966 4.4077 4.4077 4.5877 4.5877 4.7246 4.7246 5.0884 5.0884 5.1991 5.1991 5.2455 5.2455 5.4238 5.4238 5.6327 5.6327 6.6449 6.6449 8.7630 8.7630 9.8397 9.8397 9.9745 9.9745 11.2773 11.2773 12.1517 12.1517 12.2055 12.2055 12.3337 12.3337 k = 0.3663 0.5237 0.2581 ( 4010 PWs) bands (ev): -17.5522 -17.5522 -4.3369 -4.3369 -2.5493 -2.5493 -2.3094 -2.3094 0.5753 0.5753 1.4133 1.4133 4.2564 4.2564 4.3105 4.3105 4.4227 4.4227 4.6038 4.6038 4.7323 4.7323 5.0853 5.0853 5.2026 5.2026 5.2422 5.2422 5.4129 5.4129 5.6018 5.6018 6.5229 6.5229 8.7750 8.7750 9.7853 9.7853 9.8762 9.8762 11.3663 11.3663 12.1440 12.1440 12.1978 12.1978 12.3203 12.3203 k = 0.3592 0.5353 0.2716 ( 3988 PWs) bands (ev): -17.5516 -17.5516 -4.3399 -4.3399 -2.5580 -2.5580 -2.3090 -2.3090 0.5993 0.5993 1.4264 1.4264 4.2738 4.2738 4.3259 4.3259 4.4379 4.4379 4.6200 4.6200 4.7402 4.7402 5.0833 5.0833 5.2049 5.2049 5.2378 5.2378 5.4043 5.4043 5.5713 5.5713 6.4042 6.4042 8.7868 8.7868 9.7241 9.7241 9.7806 9.7806 11.4571 11.4571 12.1178 12.1178 12.2005 12.2005 12.3153 12.3153 k = 0.3522 0.5469 0.2852 ( 3992 PWs) bands (ev): -17.5511 -17.5511 -4.3430 -4.3430 -2.5668 -2.5668 -2.3080 -2.3080 0.6224 0.6224 1.4401 1.4401 4.2904 4.2904 4.3426 4.3426 4.4528 4.4528 4.6358 4.6358 4.7483 4.7483 5.0823 5.0823 5.2057 5.2057 5.2317 5.2317 5.3984 5.3984 5.5414 5.5414 6.2893 6.2893 8.7984 8.7984 9.6516 9.6516 9.6932 9.6932 11.5494 11.5494 12.0794 12.0794 12.2067 12.2067 12.3185 12.3185 k = 0.3452 0.5585 0.2988 ( 3996 PWs) bands (ev): -17.5505 -17.5505 -4.3461 -4.3461 -2.5756 -2.5756 -2.3064 -2.3064 0.6443 0.6443 1.4545 1.4545 4.3063 4.3063 4.3606 4.3606 4.4673 4.4673 4.6507 4.6507 4.7574 4.7574 5.0825 5.0825 5.2049 5.2049 5.2238 5.2238 5.3955 5.3955 5.5123 5.5123 6.1787 6.1787 8.8100 8.8100 9.5645 9.5645 9.6182 9.6182 11.6426 11.6426 12.0325 12.0325 12.2121 12.2121 12.3297 12.3297 k = 0.3381 0.5701 0.3124 ( 3996 PWs) bands (ev): -17.5500 -17.5500 -4.3490 -4.3490 -2.5842 -2.5842 -2.3045 -2.3045 0.6650 0.6650 1.4696 1.4696 4.3214 4.3214 4.3797 4.3797 4.4811 4.4811 4.6640 4.6640 4.7679 4.7679 5.0838 5.0838 5.2025 5.2025 5.2140 5.2140 5.3954 5.3954 5.4847 5.4847 6.0731 6.0731 8.8216 8.8216 9.4713 9.4713 9.5481 9.5481 11.7352 11.7352 11.9798 11.9798 12.2153 12.2153 12.3482 12.3482 k = 0.3311 0.5817 0.3260 ( 3996 PWs) bands (ev): -17.5495 -17.5495 -4.3520 -4.3520 -2.5925 -2.5925 -2.3022 -2.3022 0.6840 0.6840 1.4854 1.4854 4.3360 4.3360 4.3994 4.3994 4.4939 4.4939 4.6754 4.6754 4.7803 4.7803 5.0861 5.0861 5.1984 5.1984 5.2029 5.2029 5.3961 5.3961 5.4601 5.4601 5.9733 5.9733 8.8334 8.8334 9.3774 9.3774 9.4783 9.4783 11.8165 11.8165 11.9323 11.9323 12.2158 12.2158 12.3735 12.3735 k = 0.3240 0.5934 0.3396 ( 3987 PWs) bands (ev): -17.5491 -17.5491 -4.3547 -4.3547 -2.6005 -2.6005 -2.2997 -2.2997 0.7013 0.7013 1.5017 1.5017 4.3500 4.3500 4.4196 4.4196 4.5055 4.5055 4.6847 4.6847 4.7947 4.7947 5.0892 5.0892 5.1880 5.1880 5.1959 5.1959 5.3927 5.3927 5.4424 5.4424 5.8809 5.8809 8.8455 8.8455 9.2844 9.2844 9.4082 9.4082 11.8166 11.8166 11.9606 11.9606 12.2136 12.2136 12.4050 12.4050 k = 0.3170 0.6050 0.3531 ( 3983 PWs) bands (ev): -17.5486 -17.5486 -4.3574 -4.3574 -2.6079 -2.6079 -2.2971 -2.2971 0.7165 0.7165 1.5186 1.5186 4.3635 4.3635 4.4395 4.4395 4.5156 4.5156 4.6922 4.6922 4.8105 4.8105 5.0926 5.0926 5.1739 5.1739 5.1912 5.1912 5.3788 5.3788 5.4361 5.4361 5.7977 5.7977 8.8580 8.8580 9.1927 9.1927 9.3382 9.3382 11.7514 11.7514 12.0491 12.0491 12.2090 12.2090 12.4419 12.4419 k = 0.3100 0.6166 0.3667 ( 3987 PWs) bands (ev): -17.5482 -17.5482 -4.3598 -4.3598 -2.6147 -2.6147 -2.2944 -2.2944 0.7296 0.7296 1.5361 1.5361 4.3765 4.3765 4.4586 4.4586 4.5247 4.5247 4.6984 4.6984 4.8271 4.8271 5.0960 5.0960 5.1592 5.1592 5.1871 5.1871 5.3573 5.3573 5.4350 5.4350 5.7275 5.7275 8.8711 8.8711 9.1028 9.1028 9.2687 9.2687 11.6738 11.6738 12.1448 12.1448 12.2034 12.2034 12.4836 12.4836 k = 0.3029 0.6282 0.3803 ( 3987 PWs) bands (ev): -17.5479 -17.5479 -4.3621 -4.3621 -2.6210 -2.6210 -2.2916 -2.2916 0.7402 0.7402 1.5540 1.5540 4.3888 4.3888 4.4754 4.4754 4.5335 4.5335 4.7035 4.7035 4.8435 4.8435 5.0987 5.0987 5.1445 5.1445 5.1839 5.1839 5.3333 5.3333 5.4298 5.4298 5.6757 5.6757 8.8848 8.8848 9.0148 9.0148 9.2001 9.2001 11.5905 11.5905 12.1925 12.1925 12.2463 12.2463 12.5294 12.5294 k = 0.2959 0.6398 0.3939 ( 3987 PWs) bands (ev): -17.5476 -17.5476 -4.3641 -4.3641 -2.6265 -2.6265 -2.2890 -2.2890 0.7482 0.7482 1.5723 1.5723 4.4004 4.4004 4.4880 4.4880 4.5441 4.5441 4.7075 4.7075 4.8587 4.8587 5.1000 5.1000 5.1300 5.1300 5.1821 5.1821 5.3083 5.3083 5.4148 5.4148 5.6475 5.6475 8.8989 8.8989 8.9295 8.9295 9.1330 9.1330 11.5035 11.5035 12.1855 12.1855 12.3435 12.3435 12.5786 12.5786 k = 0.2959 0.6398 0.3939 ( 3987 PWs) bands (ev): -17.5476 -17.5476 -4.3641 -4.3641 -2.6265 -2.6265 -2.2890 -2.2890 0.7482 0.7482 1.5723 1.5723 4.4004 4.4004 4.4880 4.4880 4.5441 4.5441 4.7075 4.7075 4.8587 4.8587 5.1000 5.1000 5.1300 5.1300 5.1821 5.1821 5.3083 5.3083 5.4148 5.4148 5.6475 5.6475 8.8989 8.8989 8.9295 8.9295 9.1330 9.1330 11.5035 11.5035 12.1855 12.1855 12.3435 12.3435 12.5786 12.5786 k = 0.2774 0.6351 0.3994 ( 3989 PWs) bands (ev): -17.5474 -17.5474 -4.3648 -4.3648 -2.6285 -2.6285 -2.2879 -2.2879 0.7505 0.7505 1.5800 1.5800 4.4049 4.4049 4.4913 4.4913 4.5494 4.5494 4.7090 4.7090 4.8643 4.8643 5.0977 5.0977 5.1243 5.1243 5.1811 5.1811 5.2986 5.2986 5.4054 5.4054 5.6490 5.6490 8.8357 8.8357 8.9064 8.9064 9.1650 9.1650 11.4669 11.4669 12.1786 12.1786 12.3762 12.3762 12.5726 12.5726 k = 0.2589 0.6304 0.4050 ( 3986 PWs) bands (ev): -17.5473 -17.5473 -4.3655 -4.3655 -2.6305 -2.6305 -2.2866 -2.2866 0.7520 0.7520 1.5878 1.5878 4.4093 4.4093 4.4930 4.4930 4.5555 4.5555 4.7104 4.7104 4.8694 4.8694 5.0900 5.0900 5.1194 5.1194 5.1790 5.1790 5.2899 5.2899 5.3940 5.3940 5.6657 5.6657 8.6974 8.6974 8.9127 8.9127 9.2447 9.2447 11.4303 11.4303 12.1655 12.1655 12.3761 12.3761 12.5495 12.5495 k = 0.2404 0.6256 0.4105 ( 3984 PWs) bands (ev): -17.5472 -17.5472 -4.3661 -4.3661 -2.6323 -2.6323 -2.2853 -2.2853 0.7529 0.7529 1.5956 1.5956 4.4137 4.4137 4.4934 4.4934 4.5622 4.5622 4.7120 4.7120 4.8742 4.8742 5.0770 5.0770 5.1156 5.1156 5.1763 5.1763 5.2822 5.2822 5.3822 5.3822 5.6953 5.6953 8.5517 8.5517 8.9193 8.9193 9.3339 9.3339 11.3947 11.3947 12.1466 12.1466 12.3164 12.3164 12.5652 12.5652 k = 0.2219 0.6209 0.4160 ( 3984 PWs) bands (ev): -17.5472 -17.5472 -4.3666 -4.3666 -2.6340 -2.6340 -2.2840 -2.2840 0.7533 0.7533 1.6030 1.6030 4.4179 4.4179 4.4928 4.4928 4.5692 4.5692 4.7135 4.7135 4.8785 4.8785 5.0600 5.0600 5.1124 5.1124 5.1737 5.1737 5.2751 5.2751 5.3710 5.3710 5.7354 5.7354 8.4057 8.4057 8.9258 8.9258 9.4259 9.4259 11.3607 11.3607 12.1156 12.1156 12.2306 12.2306 12.6093 12.6093 k = 0.2034 0.6162 0.4216 ( 3986 PWs) bands (ev): -17.5471 -17.5471 -4.3671 -4.3671 -2.6356 -2.6356 -2.2826 -2.2826 0.7533 0.7533 1.6102 1.6102 4.4218 4.4218 4.4916 4.4916 4.5764 4.5764 4.7149 4.7149 4.8823 4.8823 5.0408 5.0408 5.1094 5.1094 5.1718 5.1718 5.2681 5.2681 5.3612 5.3612 5.7841 5.7841 8.2613 8.2613 8.9322 8.9322 9.5188 9.5188 11.3289 11.3289 12.0495 12.0495 12.1669 12.1669 12.6642 12.6642 k = 0.1849 0.6114 0.4271 ( 3986 PWs) bands (ev): -17.5470 -17.5470 -4.3676 -4.3676 -2.6370 -2.6370 -2.2812 -2.2812 0.7531 0.7531 1.6168 1.6168 4.4252 4.4252 4.4900 4.4900 4.5835 4.5835 4.7162 4.7162 4.8856 4.8856 5.0209 5.0209 5.1065 5.1065 5.1706 5.1706 5.2610 5.2610 5.3530 5.3530 5.8398 5.8398 8.1195 8.1195 8.9383 8.9383 9.6121 9.6121 11.2996 11.2996 11.9476 11.9476 12.1354 12.1354 12.7238 12.7238 k = 0.1664 0.6067 0.4326 ( 3986 PWs) bands (ev): -17.5469 -17.5469 -4.3680 -4.3680 -2.6384 -2.6384 -2.2798 -2.2798 0.7528 0.7528 1.6229 1.6229 4.4281 4.4281 4.4884 4.4884 4.5904 4.5904 4.7171 4.7171 4.8883 4.8883 5.0016 5.0016 5.1035 5.1035 5.1702 5.1702 5.2539 5.2539 5.3462 5.3462 5.9013 5.9013 7.9809 7.9809 8.9439 8.9439 9.7053 9.7053 11.2730 11.2730 11.8348 11.8348 12.1150 12.1150 12.7856 12.7856 k = 0.1479 0.6020 0.4382 ( 3991 PWs) bands (ev): -17.5469 -17.5469 -4.3684 -4.3684 -2.6396 -2.6396 -2.2785 -2.2785 0.7523 0.7523 1.6284 1.6284 4.4303 4.4303 4.4871 4.4871 4.5969 4.5969 4.7178 4.7178 4.8902 4.8902 4.9840 4.9840 5.1006 5.1006 5.1705 5.1705 5.2466 5.2466 5.3407 5.3407 5.9677 5.9677 7.8461 7.8461 8.9492 8.9492 9.7979 9.7979 11.2493 11.2493 11.7206 11.7206 12.0987 12.0987 12.8478 12.8478 k = 0.1295 0.5972 0.4437 ( 3987 PWs) bands (ev): -17.5468 -17.5468 -4.3687 -4.3687 -2.6407 -2.6407 -2.2772 -2.2772 0.7518 0.7518 1.6332 1.6332 4.4317 4.4317 4.4863 4.4863 4.6029 4.6029 4.7181 4.7181 4.8910 4.8910 4.9690 4.9690 5.0978 5.0978 5.1715 5.1715 5.2393 5.2393 5.3364 5.3364 6.0381 6.0381 7.7157 7.7157 8.9539 8.9539 9.8895 9.8895 11.2285 11.2285 11.6081 11.6081 12.0847 12.0847 12.9089 12.9089 k = 0.1110 0.5925 0.4492 ( 3987 PWs) bands (ev): -17.5468 -17.5468 -4.3690 -4.3690 -2.6416 -2.6416 -2.2761 -2.2761 0.7513 0.7513 1.6374 1.6374 4.4325 4.4325 4.4859 4.4859 4.6084 4.6084 4.7181 4.7181 4.8903 4.8903 4.9573 4.9573 5.0951 5.0951 5.1731 5.1731 5.2320 5.2320 5.3330 5.3330 6.1115 6.1115 7.5905 7.5905 8.9580 8.9580 9.9794 9.9794 11.2105 11.2105 11.4994 11.4994 12.0726 12.0726 12.9664 12.9664 k = 0.0925 0.5878 0.4548 ( 3994 PWs) bands (ev): -17.5468 -17.5468 -4.3692 -4.3692 -2.6425 -2.6425 -2.2750 -2.2750 0.7508 0.7508 1.6409 1.6409 4.4326 4.4326 4.4860 4.4860 4.6131 4.6131 4.7178 4.7178 4.8880 4.8880 4.9493 4.9493 5.0925 5.0925 5.1752 5.1752 5.2249 5.2249 5.3303 5.3303 6.1865 6.1865 7.4718 7.4718 8.9615 8.9615 10.0665 10.0665 11.1949 11.1949 11.3963 11.3963 12.0623 12.0623 12.9871 12.9871 k = 0.0740 0.5830 0.4603 ( 3998 PWs) bands (ev): -17.5467 -17.5467 -4.3694 -4.3694 -2.6431 -2.6431 -2.2742 -2.2742 0.7504 0.7504 1.6437 1.6437 4.4323 4.4323 4.4864 4.4864 4.6171 4.6171 4.7174 4.7174 4.8843 4.8843 4.9445 4.9445 5.0903 5.0903 5.1780 5.1780 5.2181 5.2181 5.3283 5.3283 6.2612 6.2612 7.3614 7.3614 8.9644 8.9644 10.1490 10.1490 11.1811 11.1811 11.3016 11.3016 12.0539 12.0539 12.9596 12.9596 k = 0.0555 0.5783 0.4658 ( 4001 PWs) bands (ev): -17.5467 -17.5467 -4.3695 -4.3695 -2.6437 -2.6437 -2.2735 -2.2735 0.7501 0.7501 1.6459 1.6459 4.4318 4.4318 4.4870 4.4870 4.6202 4.6202 4.7169 4.7169 4.8803 4.8803 4.9421 4.9421 5.0884 5.0884 5.1813 5.1813 5.2115 5.2115 5.3268 5.3268 6.3324 6.3324 7.2624 7.2624 8.9667 8.9667 10.2240 10.2240 11.1645 11.1645 11.2229 11.2229 12.0473 12.0473 12.9363 12.9363 k = 0.0370 0.5736 0.4714 ( 4003 PWs) bands (ev): -17.5467 -17.5467 -4.3697 -4.3697 -2.6441 -2.6441 -2.2730 -2.2730 0.7498 0.7498 1.6475 1.6475 4.4313 4.4313 4.4875 4.4875 4.6225 4.6225 4.7165 4.7165 4.8769 4.8769 4.9411 4.9411 5.0870 5.0870 5.1851 5.1851 5.2053 5.2053 5.3258 5.3258 6.3948 6.3948 7.1803 7.1803 8.9683 8.9683 10.2865 10.2865 11.1267 11.1267 11.1837 11.1837 12.0425 12.0425 12.9193 12.9193 k = 0.0185 0.5688 0.4769 ( 4001 PWs) bands (ev): -17.5467 -17.5467 -4.3697 -4.3697 -2.6443 -2.6443 -2.2727 -2.2727 0.7497 0.7497 1.6484 1.6484 4.4309 4.4309 4.4878 4.4878 4.6240 4.6240 4.7162 4.7162 4.8746 4.8746 4.9408 4.9408 5.0861 5.0861 5.1895 5.1895 5.1996 5.1996 5.3253 5.3253 6.4396 6.4396 7.1236 7.1236 8.9693 8.9693 10.3295 10.3295 11.0849 11.0849 11.1739 11.1739 12.0396 12.0396 12.9091 12.9091 k = 0.0000 0.5641 0.4824 ( 3996 PWs) bands (ev): -17.5467 -17.5467 -4.3697 -4.3697 -2.6444 -2.6444 -2.2726 -2.2726 0.7496 0.7496 1.6487 1.6487 4.4308 4.4308 4.4880 4.4880 4.6244 4.6244 4.7161 4.7161 4.8738 4.8738 4.9407 4.9407 5.0858 5.0858 5.1941 5.1941 5.1945 5.1945 5.3251 5.3251 6.4563 6.4563 7.1029 7.1029 8.9696 8.9696 10.3451 10.3451 11.0688 11.0688 11.1715 11.1715 12.0387 12.0387 12.9056 12.9056 k = 0.0000 0.5641 0.4824 ( 3996 PWs) bands (ev): -17.5467 -17.5467 -4.3697 -4.3697 -2.6444 -2.6444 -2.2726 -2.2726 0.7496 0.7496 1.6487 1.6487 4.4308 4.4308 4.4880 4.4880 4.6244 4.6244 4.7161 4.7161 4.8738 4.8738 4.9407 4.9407 5.0858 5.0858 5.1941 5.1941 5.1945 5.1945 5.3251 5.3251 6.4563 6.4563 7.1029 7.1029 8.9696 8.9696 10.3451 10.3451 11.0688 11.0688 11.1715 11.1715 12.0387 12.0387 12.9056 12.9056 k = 0.0071 0.5523 0.4962 ( 3996 PWs) bands (ev): -17.5467 -17.5467 -4.3697 -4.3697 -2.6441 -2.6441 -2.2730 -2.2730 0.7488 0.7488 1.6495 1.6495 4.4293 4.4293 4.4889 4.4889 4.6224 4.6224 4.7170 4.7170 4.8738 4.8738 4.9412 4.9412 5.0854 5.0854 5.1871 5.1871 5.2035 5.2035 5.3260 5.3260 6.4565 6.4565 7.1045 7.1045 8.9690 8.9690 10.3384 10.3384 11.0638 11.0638 11.1431 11.1431 12.0752 12.0752 12.9130 12.9130 k = 0.0143 0.5405 0.5100 ( 3998 PWs) bands (ev): -17.5466 -17.5466 -4.3697 -4.3697 -2.6432 -2.6432 -2.2742 -2.2742 0.7464 0.7464 1.6518 1.6518 4.4251 4.4251 4.4913 4.4913 4.6168 4.6168 4.7194 4.7194 4.8738 4.8738 4.9427 4.9427 5.0842 5.0842 5.1821 5.1821 5.2146 5.2146 5.3285 5.3285 6.4571 6.4571 7.1094 7.1094 8.9670 8.9670 10.3187 10.3187 11.0176 11.0176 11.1024 11.1024 12.1714 12.1714 12.9347 12.9347 k = 0.0214 0.5287 0.5238 ( 3998 PWs) bands (ev): -17.5465 -17.5465 -4.3696 -4.3696 -2.6417 -2.6417 -2.2762 -2.2762 0.7425 0.7425 1.6556 1.6556 4.4188 4.4188 4.4941 4.4941 4.6091 4.6091 4.7222 4.7222 4.8736 4.8736 4.9453 4.9453 5.0826 5.0826 5.1791 5.1791 5.2274 5.2274 5.3325 5.3325 6.4581 6.4581 7.1175 7.1175 8.9637 8.9637 10.2866 10.2866 10.9054 10.9054 11.0974 11.0974 12.3041 12.3041 12.9696 12.9696 k = 0.0286 0.5169 0.5376 ( 3988 PWs) bands (ev): -17.5463 -17.5463 -4.3696 -4.3696 -2.6397 -2.6397 -2.2790 -2.2790 0.7370 0.7370 1.6608 1.6608 4.4111 4.4111 4.4962 4.4962 4.6009 4.6009 4.7246 4.7246 4.8731 4.8731 4.9491 4.9491 5.0812 5.0812 5.1782 5.1782 5.2415 5.2415 5.3378 5.3378 6.4596 6.4596 7.1288 7.1288 8.9589 8.9589 10.2434 10.2434 10.7689 10.7689 11.1024 11.1024 12.4572 12.4572 13.0156 13.0156 k = 0.0357 0.5051 0.5514 ( 3988 PWs) bands (ev): -17.5461 -17.5461 -4.3695 -4.3695 -2.6370 -2.6370 -2.2826 -2.2826 0.7299 0.7299 1.6675 1.6675 4.4023 4.4023 4.4961 4.4961 4.5941 4.5941 4.7260 4.7260 4.8721 4.8721 4.9541 4.9541 5.0803 5.0803 5.1791 5.1791 5.2567 5.2567 5.3440 5.3440 6.4619 6.4619 7.1432 7.1432 8.9525 8.9525 10.1902 10.1902 10.6231 10.6231 11.1108 11.1108 12.6218 12.6218 13.0691 13.0691 k = 0.0429 0.4934 0.5651 ( 3992 PWs) bands (ev): -17.5458 -17.5458 -4.3694 -4.3694 -2.6339 -2.6339 -2.2868 -2.2868 0.7214 0.7214 1.6756 1.6756 4.3927 4.3927 4.4926 4.4926 4.5901 4.5901 4.7262 4.7262 4.8706 4.8706 4.9600 4.9600 5.0803 5.0803 5.1818 5.1818 5.2726 5.2726 5.3509 5.3509 6.4649 6.4649 7.1607 7.1607 8.9444 8.9444 10.1287 10.1287 10.4736 10.4736 11.1217 11.1217 12.7932 12.7932 13.1240 13.1240 k = 0.0500 0.4816 0.5789 ( 3994 PWs) bands (ev): -17.5455 -17.5455 -4.3693 -4.3693 -2.6302 -2.6302 -2.2917 -2.2917 0.7115 0.7115 1.6851 1.6851 4.3826 4.3826 4.4851 4.4851 4.5899 4.5899 4.7250 4.7250 4.8688 4.8688 4.9666 4.9666 5.0815 5.0815 5.1861 5.1861 5.2890 5.2890 5.3583 5.3583 6.4690 6.4690 7.1812 7.1812 8.9343 8.9343 10.0601 10.0601 10.3234 10.3234 11.1344 11.1344 12.9680 12.9680 13.1731 13.1731 k = 0.0571 0.4698 0.5927 ( 3994 PWs) bands (ev): -17.5451 -17.5451 -4.3693 -4.3693 -2.6260 -2.6260 -2.2971 -2.2971 0.7003 0.7003 1.6958 1.6958 4.3719 4.3719 4.4741 4.4741 4.5933 4.5933 4.7227 4.7227 4.8668 4.8668 4.9736 4.9736 5.0841 5.0841 5.1920 5.1920 5.3055 5.3055 5.3658 5.3658 6.4742 6.4742 7.2046 7.2046 8.9220 8.9220 9.9858 9.9858 10.1743 10.1743 11.1487 11.1487 13.1404 13.1404 13.2182 13.2182 k = 0.0643 0.4580 0.6065 ( 3990 PWs) bands (ev): -17.5448 -17.5448 -4.3692 -4.3692 -2.6213 -2.6213 -2.3031 -2.3031 0.6878 0.6878 1.7077 1.7077 4.3607 4.3607 4.4604 4.4604 4.5995 4.5995 4.7195 4.7195 4.8647 4.8647 4.9806 4.9806 5.0882 5.0882 5.1992 5.1992 5.3219 5.3219 5.3735 5.3735 6.4809 6.4809 7.2306 7.2306 8.9074 8.9074 9.9066 9.9066 10.0280 10.0280 11.1644 11.1644 13.2367 13.2367 13.3353 13.3353 k = 0.0714 0.4462 0.6203 ( 3992 PWs) bands (ev): -17.5443 -17.5443 -4.3691 -4.3691 -2.6162 -2.6162 -2.3095 -2.3095 0.6741 0.6741 1.7208 1.7208 4.3492 4.3492 4.4450 4.4450 4.6077 4.6077 4.7156 4.7156 4.8627 4.8627 4.9873 4.9873 5.0938 5.0938 5.2077 5.2077 5.3375 5.3375 5.3813 5.3813 6.4891 6.4891 7.2591 7.2591 8.8901 8.8901 9.8218 9.8218 9.8872 9.8872 11.1811 11.1811 13.2743 13.2743 13.5093 13.5093 k = 0.0786 0.4344 0.6341 ( 3990 PWs) bands (ev): -17.5439 -17.5439 -4.3691 -4.3691 -2.6107 -2.6107 -2.3162 -2.3162 0.6593 0.6593 1.7349 1.7349 4.3374 4.3374 4.4286 4.4286 4.6174 4.6174 4.7115 4.7115 4.8610 4.8610 4.9935 4.9935 5.1008 5.1008 5.2172 5.2172 5.3518 5.3518 5.3897 5.3897 6.4991 6.4991 7.2899 7.2899 8.8700 8.8700 9.7206 9.7206 9.7645 9.7645 11.1984 11.1984 13.3098 13.3098 13.6730 13.6730 k = 0.0857 0.4226 0.6478 ( 3990 PWs) bands (ev): -17.5434 -17.5434 -4.3691 -4.3691 -2.6048 -2.6048 -2.3233 -2.3233 0.6436 0.6436 1.7499 1.7499 4.3253 4.3253 4.4116 4.4116 4.6280 4.6280 4.7075 4.7075 4.8596 4.8596 4.9990 4.9990 5.1092 5.1092 5.2276 5.2276 5.3638 5.3638 5.3992 5.3992 6.5109 6.5109 7.3226 7.3226 8.8467 8.8467 9.5941 9.5941 9.6705 9.6705 11.2161 11.2161 13.3468 13.3468 13.7898 13.7898 k = 0.0929 0.4108 0.6616 ( 3988 PWs) bands (ev): -17.5429 -17.5429 -4.3692 -4.3692 -2.5986 -2.5986 -2.3305 -2.3305 0.6269 0.6269 1.7658 1.7658 4.3130 4.3130 4.3942 4.3942 4.6395 4.6395 4.7038 4.7038 4.8587 4.8587 5.0037 5.0037 5.1188 5.1188 5.2386 5.2386 5.3731 5.3731 5.4103 5.4103 6.5247 6.5247 7.3568 7.3568 8.8199 8.8199 9.4643 9.4643 9.5847 9.5847 11.2337 11.2337 13.3860 13.3860 13.9046 13.9046 k = 0.1000 0.3990 0.6754 ( 3990 PWs) bands (ev): -17.5424 -17.5424 -4.3692 -4.3692 -2.5921 -2.5921 -2.3379 -2.3379 0.6096 0.6096 1.7824 1.7824 4.3006 4.3006 4.3768 4.3768 4.6515 4.6515 4.7008 4.7008 4.8581 4.8581 5.0076 5.0076 5.1293 5.1293 5.2500 5.2500 5.3796 5.3796 5.4225 5.4225 6.5407 6.5407 7.3919 7.3919 8.7891 8.7891 9.3384 9.3384 9.5017 9.5017 11.2507 11.2507 13.4277 13.4277 14.0218 14.0218 k = 0.1071 0.3873 0.6892 ( 3998 PWs) bands (ev): -17.5418 -17.5418 -4.3694 -4.3694 -2.5855 -2.5855 -2.3453 -2.3453 0.5915 0.5915 1.7996 1.7996 4.2882 4.2882 4.3594 4.3594 4.6640 4.6640 4.6986 4.6986 4.8581 4.8581 5.0108 5.0108 5.1406 5.1406 5.2618 5.2618 5.3841 5.3841 5.4353 5.4353 6.5588 6.5588 7.4274 7.4274 8.7542 8.7542 9.2183 9.2183 9.4214 9.4214 11.2667 11.2667 13.4720 13.4720 14.1410 14.1410 k = 0.1143 0.3755 0.7030 ( 3992 PWs) bands (ev): -17.5413 -17.5413 -4.3695 -4.3695 -2.5787 -2.5787 -2.3526 -2.3526 0.5731 0.5731 1.8172 1.8172 4.2758 4.2758 4.3422 4.3422 4.6765 4.6765 4.6978 4.6978 4.8585 4.8585 5.0134 5.0134 5.1524 5.1524 5.2737 5.2737 5.3871 5.3871 5.4478 5.4478 6.5792 6.5792 7.4624 7.4624 8.7145 8.7145 9.1049 9.1049 9.3444 9.3444 11.2810 11.2810 13.5191 13.5191 14.2615 14.2615 k = 0.1214 0.3637 0.7168 ( 3990 PWs) bands (ev): -17.5407 -17.5407 -4.3698 -4.3698 -2.5719 -2.5719 -2.3597 -2.3597 0.5542 0.5542 1.8352 1.8352 4.2636 4.2636 4.3253 4.3253 4.6882 4.6882 4.6992 4.6992 4.8594 4.8594 5.0154 5.0154 5.1644 5.1644 5.2856 5.2856 5.3892 5.3892 5.4597 5.4597 6.6019 6.6019 7.4960 7.4960 8.6698 8.6698 8.9994 8.9994 9.2715 9.2715 11.2933 11.2933 13.5688 13.5688 14.3785 14.3785 k = 0.1286 0.3519 0.7305 ( 3990 PWs) bands (ev): -17.5402 -17.5402 -4.3700 -4.3700 -2.5651 -2.5651 -2.3666 -2.3666 0.5352 0.5352 1.8534 1.8534 4.2515 4.2515 4.3088 4.3088 4.6951 4.6951 4.7067 4.7067 4.8607 4.8607 5.0168 5.0168 5.1764 5.1764 5.2974 5.2974 5.3907 5.3907 5.4706 5.4706 6.6268 6.6268 7.5269 7.5269 8.6197 8.6197 8.9030 8.9030 9.2035 9.2035 11.3028 11.3028 13.6212 13.6212 14.3806 14.3806 k = 0.1357 0.3401 0.7443 ( 3986 PWs) bands (ev): -17.5396 -17.5396 -4.3703 -4.3703 -2.5584 -2.5584 -2.3731 -2.3731 0.5161 0.5161 1.8716 1.8716 4.2397 4.2397 4.2928 4.2928 4.6987 4.6987 4.7190 4.7190 4.8623 4.8623 5.0177 5.0177 5.1881 5.1881 5.3091 5.3091 5.3917 5.3917 5.4804 5.4804 6.6541 6.6541 7.5538 7.5538 8.5642 8.5642 8.8171 8.8171 9.1408 9.1408 11.3092 11.3092 13.6760 13.6760 14.3466 14.3466 k = 0.1429 0.3283 0.7581 ( 3984 PWs) bands (ev): -17.5391 -17.5391 -4.3707 -4.3707 -2.5519 -2.5519 -2.3792 -2.3792 0.4972 0.4972 1.8897 1.8897 4.2282 4.2282 4.2773 4.2773 4.7028 4.7028 4.7322 4.7322 4.8641 4.8641 5.0182 5.0182 5.1993 5.1993 5.3205 5.3205 5.3926 5.3926 5.4889 5.4889 6.6837 6.6837 7.5752 7.5752 8.5033 8.5033 8.7432 8.7432 9.0837 9.0837 11.3120 11.3120 13.7334 13.7334 14.3125 14.3125 k = 0.1500 0.3165 0.7719 ( 3982 PWs) bands (ev): -17.5385 -17.5385 -4.3711 -4.3711 -2.5457 -2.5457 -2.3848 -2.3848 0.4785 0.4785 1.9076 1.9076 4.2171 4.2171 4.2625 4.2625 4.7080 4.7080 4.7454 4.7454 4.8662 4.8662 5.0181 5.0181 5.2099 5.2099 5.3317 5.3317 5.3936 5.3936 5.4960 5.4960 6.7155 6.7155 7.5896 7.5896 8.4377 8.4377 8.6828 8.6828 9.0320 9.0320 11.3109 11.3109 13.7931 13.7931 14.2841 14.2841 k = 0.1571 0.3047 0.7857 ( 3984 PWs) bands (ev): -17.5380 -17.5380 -4.3715 -4.3715 -2.5399 -2.5399 -2.3898 -2.3898 0.4602 0.4602 1.9250 1.9250 4.2064 4.2064 4.2484 4.2484 4.7144 4.7144 4.7586 4.7586 4.8685 4.8685 5.0176 5.0176 5.2196 5.2196 5.3425 5.3425 5.3948 5.3948 5.5015 5.5015 6.7497 6.7497 7.5957 7.5957 8.3679 8.3679 8.6367 8.6367 8.9857 8.9857 11.3057 11.3057 13.8551 13.8551 14.2642 14.2642 k = 0.1643 0.2929 0.7995 ( 3980 PWs) bands (ev): -17.5375 -17.5375 -4.3719 -4.3719 -2.5347 -2.5347 -2.3942 -2.3942 0.4425 0.4425 1.9420 1.9420 4.1962 4.1962 4.2352 4.2352 4.7221 4.7221 4.7715 4.7715 4.8708 4.8708 5.0165 5.0165 5.2284 5.2284 5.3530 5.3530 5.3963 5.3963 5.5056 5.5056 6.7861 6.7861 7.5931 7.5931 8.2950 8.2950 8.6051 8.6051 8.9442 8.9442 11.2965 11.2965 13.9193 13.9193 14.2543 14.2543 k = 0.1714 0.2812 0.8133 ( 3970 PWs) bands (ev): -17.5370 -17.5370 -4.3724 -4.3724 -2.5300 -2.5300 -2.3978 -2.3978 0.4255 0.4255 1.9582 1.9582 4.1866 4.1866 4.2228 4.2228 4.7307 4.7307 4.7842 4.7842 4.8733 4.8733 5.0149 5.0149 5.2361 5.2361 5.3631 5.3631 5.3983 5.3983 5.5081 5.5081 6.8248 6.8248 7.5820 7.5820 8.2200 8.2200 8.5874 8.5874 8.9071 8.9071 11.2835 11.2835 13.9856 13.9856 14.2551 14.2551 k = 0.1786 0.2694 0.8270 ( 3974 PWs) bands (ev): -17.5365 -17.5365 -4.3729 -4.3729 -2.5259 -2.5259 -2.4006 -2.4006 0.4094 0.4094 1.9735 1.9735 4.1776 4.1776 4.2114 4.2114 4.7402 4.7402 4.7965 4.7965 4.8757 4.8757 5.0125 5.0125 5.2427 5.2427 5.3727 5.3727 5.4008 5.4008 5.5092 5.5092 6.8657 6.8657 7.5636 7.5636 8.1436 8.1436 8.5818 8.5818 8.8743 8.8743 11.2671 11.2671 14.0539 14.0539 14.2667 14.2667 k = 0.1857 0.2576 0.8408 ( 3972 PWs) bands (ev): -17.5361 -17.5361 -4.3733 -4.3733 -2.5225 -2.5225 -2.4027 -2.4027 0.3943 0.3943 1.9879 1.9879 4.1692 4.1692 4.2010 4.2010 4.7503 4.7503 4.8084 4.8084 4.8783 4.8783 5.0095 5.0095 5.2483 5.2483 5.3817 5.3817 5.4039 5.4039 5.5088 5.5088 6.9090 6.9090 7.5399 7.5399 8.0666 8.0666 8.5859 8.5859 8.8453 8.8453 11.2479 11.2479 14.1240 14.1240 14.2891 14.2891 k = 0.1929 0.2458 0.8546 ( 3976 PWs) bands (ev): -17.5357 -17.5357 -4.3738 -4.3738 -2.5198 -2.5198 -2.4042 -2.4042 0.3804 0.3804 2.0012 2.0012 4.1615 4.1615 4.1916 4.1916 4.7607 4.7607 4.8198 4.8198 4.8810 4.8810 5.0057 5.0057 5.2528 5.2528 5.3902 5.3902 5.4074 5.4074 5.5071 5.5071 6.9545 6.9545 7.5131 7.5131 7.9895 7.9895 8.5970 8.5970 8.8202 8.8202 11.2269 11.2269 14.1959 14.1959 14.3219 14.3219 k = 0.2000 0.2340 0.8684 ( 3972 PWs) bands (ev): -17.5354 -17.5354 -4.3742 -4.3742 -2.5178 -2.5178 -2.4050 -2.4050 0.3678 0.3678 2.0132 2.0132 4.1545 4.1545 4.1833 4.1833 4.7710 4.7710 4.8307 4.8307 4.8840 4.8840 5.0009 5.0009 5.2565 5.2565 5.3980 5.3980 5.4114 5.4114 5.5042 5.5042 7.0022 7.0022 7.4851 7.4851 7.9129 7.9129 8.6124 8.6124 8.7989 8.7989 11.2048 11.2048 14.2694 14.2694 14.3646 14.3646 k = 0.2071 0.2222 0.8822 ( 3972 PWs) bands (ev): -17.5351 -17.5351 -4.3746 -4.3746 -2.5162 -2.5162 -2.4053 -2.4053 0.3566 0.3566 2.0238 2.0238 4.1484 4.1484 4.1761 4.1761 4.7809 4.7809 4.8409 4.8409 4.8877 4.8877 4.9952 4.9952 5.2594 5.2594 5.4048 5.4048 5.4159 5.4159 5.5003 5.5003 7.0521 7.0521 7.4578 7.4578 7.8372 7.8372 8.6294 8.6294 8.7817 8.7817 11.1827 11.1827 14.3443 14.3443 14.4164 14.4164 k = 0.2143 0.2104 0.8960 ( 3972 PWs) bands (ev): -17.5348 -17.5348 -4.3749 -4.3749 -2.5152 -2.5152 -2.4053 -2.4053 0.3470 0.3470 2.0330 2.0330 4.1430 4.1430 4.1700 4.1700 4.7898 4.7898 4.8498 4.8498 4.8925 4.8925 4.9884 4.9884 5.2617 5.2617 5.4105 5.4105 5.4210 5.4210 5.4956 5.4956 7.1042 7.1042 7.4327 7.4327 7.7627 7.7627 8.6454 8.6454 8.7690 8.7690 11.1618 11.1618 14.4204 14.4204 14.4761 14.4761 k = 0.2214 0.1986 0.9097 ( 3978 PWs) bands (ev): -17.5346 -17.5346 -4.3752 -4.3752 -2.5145 -2.5145 -2.4050 -2.4050 0.3390 0.3390 2.0407 2.0407 4.1386 4.1386 4.1650 4.1650 4.7976 4.7976 4.8571 4.8571 4.8990 4.8990 4.9806 4.9806 5.2635 5.2635 5.4150 5.4150 5.4264 5.4264 5.4905 5.4905 7.1581 7.1581 7.4110 7.4110 7.6900 7.6900 8.6583 8.6583 8.7612 8.7612 11.1429 11.1429 14.4972 14.4972 14.5422 14.5422 k = 0.2286 0.1868 0.9235 ( 3984 PWs) bands (ev): -17.5344 -17.5344 -4.3755 -4.3755 -2.5141 -2.5141 -2.4047 -2.4047 0.3326 0.3326 2.0467 2.0467 4.1351 4.1351 4.1611 4.1611 4.8038 4.8038 4.8623 4.8623 4.9074 4.9074 4.9717 4.9717 5.2647 5.2647 5.4184 5.4184 5.4318 5.4318 5.4852 5.4852 7.2134 7.2134 7.3937 7.3937 7.6193 7.6193 8.6668 8.6668 8.7582 8.7582 11.1271 11.1271 14.5744 14.5744 14.6122 14.6122 k = 0.2357 0.1751 0.9373 ( 3998 PWs) bands (ev): -17.5343 -17.5343 -4.3756 -4.3756 -2.5138 -2.5138 -2.4044 -2.4044 0.3280 0.3280 2.0510 2.0510 4.1325 4.1325 4.1583 4.1583 4.8083 4.8083 4.8655 4.8655 4.9175 4.9175 4.9618 4.9618 5.2656 5.2656 5.4208 5.4208 5.4367 5.4367 5.4803 5.4803 7.2688 7.2688 7.3822 7.3822 7.5517 7.5517 8.6712 8.6712 8.7585 8.7585 11.1152 11.1152 14.6498 14.6498 14.6814 14.6814 k = 0.2429 0.1633 0.9511 ( 3996 PWs) bands (ev): -17.5342 -17.5342 -4.3757 -4.3757 -2.5137 -2.5137 -2.4041 -2.4041 0.3253 0.3253 2.0537 2.0537 4.1310 4.1310 4.1567 4.1567 4.8110 4.8110 4.8673 4.8673 4.9285 4.9285 4.9512 4.9512 5.2661 5.2661 5.4223 5.4223 5.4404 5.4404 5.4766 5.4766 7.3176 7.3176 7.3807 7.3807 7.4900 7.4900 8.6729 8.6729 8.7599 8.7599 11.1077 11.1077 14.7170 14.7170 14.7394 14.7394 k = 0.2500 0.1515 0.9649 ( 3996 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5137 -2.5137 -2.4041 -2.4041 0.3243 0.3243 2.0545 2.0545 4.1305 4.1305 4.1562 4.1562 4.8120 4.8120 4.8678 4.8678 4.9386 4.9386 4.9412 4.9412 5.2663 5.2663 5.4228 5.4228 5.4418 5.4418 5.4751 5.4751 7.3377 7.3377 7.3919 7.3919 7.4539 7.4539 8.6733 8.6733 8.7606 8.7606 11.1052 11.1052 14.7505 14.7505 14.7638 14.7638 k = 0.2500 0.1515 0.9649 ( 3996 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5137 -2.5137 -2.4041 -2.4041 0.3243 0.3243 2.0545 2.0545 4.1305 4.1305 4.1562 4.1562 4.8120 4.8120 4.8678 4.8678 4.9386 4.9386 4.9412 4.9412 5.2663 5.2663 5.4228 5.4228 5.4418 5.4418 5.4751 5.4751 7.3377 7.3377 7.3919 7.3919 7.4539 7.4539 8.6733 8.6733 8.7606 8.7606 11.1052 11.1052 14.7505 14.7505 14.7638 14.7638 k = 0.2639 0.1599 0.9550 ( 3998 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5136 -2.5136 -2.4041 -2.4041 0.3246 0.3246 2.0543 2.0543 4.1293 4.1293 4.1575 4.1575 4.8112 4.8112 4.8677 4.8677 4.9311 4.9311 4.9491 4.9491 5.2652 5.2652 5.4233 5.4233 5.4409 5.4409 5.4776 5.4776 7.3328 7.3328 7.3869 7.3869 7.4623 7.4623 8.6728 8.6728 8.7611 8.7611 11.1107 11.1107 14.6625 14.6625 14.8277 14.8277 k = 0.2778 0.1683 0.9452 ( 3998 PWs) bands (ev): -17.5342 -17.5342 -4.3757 -4.3757 -2.5137 -2.5137 -2.4042 -2.4042 0.3252 0.3252 2.0535 2.0535 4.1274 4.1274 4.1601 4.1601 4.8087 4.8087 4.8675 4.8675 4.9235 4.9235 4.9577 4.9577 5.2622 5.2622 5.4243 5.4243 5.4392 5.4392 5.4846 5.4846 7.3188 7.3188 7.3813 7.3813 7.4781 7.4781 8.6718 8.6718 8.7620 8.7620 11.1270 11.1270 14.5677 14.5677 14.8359 14.8359 k = 0.2917 0.1767 0.9354 ( 3992 PWs) bands (ev): -17.5342 -17.5342 -4.3757 -4.3757 -2.5137 -2.5137 -2.4043 -2.4043 0.3264 0.3264 2.0522 2.0522 4.1251 4.1251 4.1639 4.1639 4.8045 4.8045 4.8672 4.8672 4.9170 4.9170 4.9660 4.9660 5.2577 5.2577 5.4253 5.4253 5.4374 5.4374 5.4949 5.4949 7.2993 7.2993 7.3793 7.3793 7.4936 7.4936 8.6698 8.6698 8.7639 8.7639 11.1534 11.1534 14.4757 14.4757 14.8150 14.8150 k = 0.3056 0.1851 0.9255 ( 3982 PWs) bands (ev): -17.5343 -17.5343 -4.3756 -4.3756 -2.5137 -2.5137 -2.4044 -2.4044 0.3280 0.3280 2.0501 2.0501 4.1226 4.1226 4.1685 4.1685 4.7987 4.7987 4.8669 4.8669 4.9116 4.9116 4.9736 4.9736 5.2524 5.2524 5.4260 5.4260 5.4356 5.4356 5.5078 5.5078 7.2783 7.2783 7.3795 7.3795 7.5069 7.5069 8.6664 8.6664 8.7674 8.7674 11.1891 11.1891 14.3871 14.3871 14.7863 14.7863 k = 0.3194 0.1936 0.9157 ( 3980 PWs) bands (ev): -17.5343 -17.5343 -4.3756 -4.3756 -2.5138 -2.5138 -2.4046 -2.4046 0.3301 0.3301 2.0473 2.0473 4.1201 4.1201 4.1738 4.1738 4.7917 4.7917 4.8666 4.8666 4.9075 4.9075 4.9805 4.9805 5.2468 5.2468 5.4261 5.4261 5.4339 5.4339 5.5223 5.5223 7.2577 7.2577 7.3808 7.3808 7.5176 7.5176 8.6613 8.6613 8.7730 8.7730 11.2331 11.2331 14.3025 14.3025 14.7526 14.7526 k = 0.3333 0.2020 0.9058 ( 3977 PWs) bands (ev): -17.5344 -17.5344 -4.3755 -4.3755 -2.5138 -2.5138 -2.4049 -2.4049 0.3327 0.3327 2.0437 2.0437 4.1180 4.1180 4.1796 4.1796 4.7837 4.7837 4.8661 4.8661 4.9047 4.9047 4.9865 4.9865 5.2414 5.2414 5.4255 5.4255 5.4324 5.4324 5.5375 5.5375 7.2386 7.2386 7.3826 7.3826 7.5259 7.5259 8.6546 8.6546 8.7809 8.7809 11.2844 11.2844 14.2222 14.2222 14.7115 14.7115 k = 0.3472 0.2104 0.8960 ( 3979 PWs) bands (ev): -17.5345 -17.5345 -4.3753 -4.3753 -2.5138 -2.5138 -2.4053 -2.4053 0.3358 0.3358 2.0392 2.0392 4.1163 4.1163 4.1860 4.1860 4.7751 4.7751 4.8654 4.8654 4.9028 4.9028 4.9916 4.9916 5.2365 5.2365 5.4244 5.4244 5.4311 5.4311 5.5526 5.5526 7.2214 7.2214 7.3848 7.3848 7.5325 7.5325 8.6465 8.6465 8.7910 8.7910 11.3415 11.3415 14.1465 14.1465 14.6575 14.6575 k = 0.3611 0.2188 0.8862 ( 3981 PWs) bands (ev): -17.5346 -17.5346 -4.3752 -4.3752 -2.5138 -2.5138 -2.4057 -2.4057 0.3394 0.3394 2.0338 2.0338 4.1151 4.1151 4.1927 4.1927 4.7663 4.7663 4.8646 4.8646 4.9020 4.9020 4.9957 4.9957 5.2322 5.2322 5.4226 5.4226 5.4300 5.4300 5.5669 5.5669 7.2063 7.2063 7.3871 7.3871 7.5379 7.5379 8.6373 8.6373 8.8033 8.8033 11.4032 11.4032 14.0758 14.0758 14.5864 14.5864 k = 0.3750 0.2272 0.8763 ( 3982 PWs) bands (ev): -17.5347 -17.5347 -4.3751 -4.3751 -2.5137 -2.5137 -2.4063 -2.4063 0.3436 0.3436 2.0274 2.0274 4.1146 4.1146 4.1999 4.1999 4.7574 4.7574 4.8635 4.8635 4.9020 4.9020 4.9988 4.9988 5.2286 5.2286 5.4203 5.4203 5.4291 5.4291 5.5796 5.5796 7.1936 7.1936 7.3897 7.3897 7.5430 7.5430 8.6272 8.6272 8.8177 8.8177 11.4680 11.4680 14.0103 14.0103 14.4986 14.4986 k = 0.3889 0.2356 0.8665 ( 3988 PWs) bands (ev): -17.5348 -17.5348 -4.3749 -4.3749 -2.5136 -2.5136 -2.4069 -2.4069 0.3481 0.3481 2.0201 2.0201 4.1148 4.1148 4.2073 4.2073 4.7487 4.7487 4.8623 4.8623 4.9026 4.9026 5.0009 5.0009 5.2259 5.2259 5.4173 5.4173 5.4283 5.4283 5.5901 5.5901 7.1831 7.1831 7.3925 7.3925 7.5488 7.5488 8.6164 8.6164 8.8338 8.8338 11.5342 11.5342 13.9502 13.9502 14.3992 14.3992 k = 0.4028 0.2440 0.8566 ( 3985 PWs) bands (ev): -17.5349 -17.5349 -4.3747 -4.3747 -2.5135 -2.5135 -2.4077 -2.4077 0.3532 0.3532 2.0120 2.0120 4.1158 4.1158 4.2151 4.2151 4.7402 4.7402 4.8611 4.8611 4.9039 4.9039 5.0019 5.0019 5.2239 5.2239 5.4139 5.4139 5.4278 5.4278 5.5980 5.5980 7.1748 7.1748 7.3955 7.3955 7.5562 7.5562 8.6052 8.6052 8.8516 8.8516 11.6003 11.6003 13.8958 13.8958 14.2943 14.2943 k = 0.4167 0.2525 0.8468 ( 3991 PWs) bands (ev): -17.5351 -17.5351 -4.3745 -4.3745 -2.5132 -2.5132 -2.4085 -2.4085 0.3587 0.3587 2.0031 2.0031 4.1174 4.1174 4.2230 4.2230 4.7321 4.7321 4.8598 4.8598 4.9055 4.9055 5.0020 5.0020 5.2228 5.2228 5.4099 5.4099 5.4274 5.4274 5.6028 5.6028 7.1684 7.1684 7.3987 7.3987 7.5661 7.5661 8.5937 8.5937 8.8708 8.8708 11.6642 11.6642 13.8472 13.8472 14.1891 14.1891 k = 0.4306 0.2609 0.8370 ( 3997 PWs) bands (ev): -17.5352 -17.5352 -4.3743 -4.3743 -2.5130 -2.5130 -2.4094 -2.4094 0.3647 0.3647 1.9934 1.9934 4.1196 4.1196 4.2313 4.2313 4.7244 4.7244 4.8585 4.8585 4.9076 4.9076 5.0012 5.0012 5.2225 5.2225 5.4055 5.4055 5.4271 5.4271 5.6043 5.6043 7.1637 7.1637 7.4020 7.4020 7.5796 7.5796 8.5820 8.5820 8.8913 8.8913 11.7241 11.7241 13.8047 13.8047 14.0881 14.0881 k = 0.4444 0.2693 0.8271 ( 3991 PWs) bands (ev): -17.5354 -17.5354 -4.3741 -4.3741 -2.5126 -2.5126 -2.4104 -2.4104 0.3711 0.3711 1.9830 1.9830 4.1224 4.1224 4.2397 4.2397 4.7171 4.7171 4.8573 4.8573 4.9099 4.9099 4.9996 4.9996 5.2229 5.2229 5.4008 5.4008 5.4269 5.4269 5.6024 5.6024 7.1605 7.1605 7.4054 7.4054 7.5974 7.5974 8.5702 8.5702 8.9127 8.9127 11.7777 11.7777 13.7683 13.7683 13.9948 13.9948 k = 0.4583 0.2777 0.8173 ( 3994 PWs) bands (ev): -17.5356 -17.5356 -4.3738 -4.3738 -2.5123 -2.5123 -2.4115 -2.4115 0.3778 0.3778 1.9721 1.9721 4.1257 4.1257 4.2483 4.2483 4.7102 4.7102 4.8563 4.8563 4.9124 4.9124 4.9972 4.9972 5.2241 5.2241 5.3957 5.3957 5.4268 5.4268 5.5969 5.5969 7.1584 7.1584 7.4088 7.4088 7.6201 7.6201 8.5586 8.5586 8.9349 8.9349 11.8226 11.8226 13.7383 13.7383 13.9125 13.9125 k = 0.4722 0.2861 0.8074 ( 3990 PWs) bands (ev): -17.5358 -17.5358 -4.3735 -4.3735 -2.5119 -2.5119 -2.4126 -2.4126 0.3849 0.3849 1.9608 1.9608 4.1293 4.1293 4.2570 4.2570 4.7036 4.7036 4.8554 4.8554 4.9150 4.9150 4.9941 4.9941 5.2260 5.2260 5.3904 5.3904 5.4266 5.4266 5.5880 5.5880 7.1575 7.1575 7.4121 7.4121 7.6477 7.6477 8.5474 8.5474 8.9576 8.9576 11.8564 11.8564 13.7147 13.7147 13.8441 13.8441 k = 0.4861 0.2945 0.7976 ( 3982 PWs) bands (ev): -17.5360 -17.5360 -4.3732 -4.3732 -2.5114 -2.5114 -2.4138 -2.4138 0.3922 0.3922 1.9491 1.9491 4.1330 4.1330 4.2659 4.2659 4.6974 4.6974 4.8547 4.8547 4.9176 4.9176 4.9905 4.9905 5.2286 5.2286 5.3849 5.3849 5.4264 5.4264 5.5761 5.5761 7.1578 7.1578 7.4154 7.4154 7.6800 7.6800 8.5372 8.5372 8.9805 8.9805 11.8771 11.8771 13.6976 13.6976 13.7923 13.7923 k = 0.5000 0.3030 0.7878 ( 3986 PWs) bands (ev): -17.5362 -17.5362 -4.3729 -4.3729 -2.5110 -2.5110 -2.4149 -2.4149 0.3998 0.3998 1.9373 1.9373 4.1368 4.1368 4.2747 4.2747 4.6915 4.6915 4.8541 4.8541 4.9201 4.9201 4.9865 4.9865 5.2317 5.2317 5.3793 5.3793 5.4260 5.4260 5.5615 5.5615 7.1593 7.1593 7.4186 7.4186 7.7163 7.7163 8.5284 8.5284 9.0034 9.0034 11.8831 11.8831 13.6871 13.6871 13.7587 13.7587 k = 0.5000 0.3030 0.7878 ( 3986 PWs) bands (ev): -17.5362 -17.5362 -4.3729 -4.3729 -2.5110 -2.5110 -2.4149 -2.4149 0.3998 0.3998 1.9373 1.9373 4.1368 4.1368 4.2747 4.2747 4.6915 4.6915 4.8541 4.8541 4.9201 4.9201 4.9865 4.9865 5.2317 5.2317 5.3793 5.3793 5.4260 5.4260 5.5615 5.5615 7.1593 7.1593 7.4186 7.4186 7.7163 7.7163 8.5284 8.5284 9.0034 9.0034 11.8831 11.8831 13.6871 13.6871 13.7587 13.7587 k = 0.5000 0.3030 0.7681 ( 3984 PWs) bands (ev): -17.5366 -17.5366 -4.3721 -4.3721 -2.5100 -2.5100 -2.4172 -2.4172 0.4156 0.4156 1.9128 1.9128 4.1444 4.1444 4.2930 4.2930 4.6799 4.6799 4.8528 4.8528 4.9247 4.9247 4.9779 4.9779 5.2384 5.2384 5.3679 5.3679 5.4248 5.4248 5.5297 5.5297 7.1620 7.1620 7.4252 7.4252 7.7953 7.7953 8.5159 8.5159 9.0512 9.0512 11.8801 11.8801 13.6711 13.6711 13.7064 13.7064 k = 0.5000 0.3030 0.7484 ( 3980 PWs) bands (ev): -17.5371 -17.5371 -4.3713 -4.3713 -2.5090 -2.5090 -2.4195 -2.4195 0.4320 0.4320 1.8871 1.8871 4.1521 4.1521 4.3116 4.3116 4.6687 4.6687 4.8513 4.8513 4.9291 4.9291 4.9690 4.9690 5.2449 5.2449 5.3568 5.3568 5.4226 5.4226 5.4986 5.4986 7.1608 7.1608 7.4326 7.4326 7.8801 7.8801 8.5101 8.5101 9.1033 9.1033 11.8777 11.8777 13.6333 13.6333 13.6653 13.6653 k = 0.5000 0.3030 0.7287 ( 3970 PWs) bands (ev): -17.5376 -17.5376 -4.3704 -4.3704 -2.5077 -2.5077 -2.4218 -2.4218 0.4488 0.4488 1.8604 1.8604 4.1596 4.1596 4.3300 4.3300 4.6588 4.6588 4.8491 4.8491 4.9325 4.9325 4.9605 4.9605 5.2509 5.2509 5.3463 5.3463 5.4173 5.4173 5.4707 5.4707 7.1555 7.1555 7.4408 7.4408 7.9702 7.9702 8.5123 8.5123 9.1595 9.1595 11.8762 11.8762 13.5643 13.5643 13.6472 13.6472 k = 0.5000 0.3030 0.7090 ( 3970 PWs) bands (ev): -17.5382 -17.5382 -4.3693 -4.3693 -2.5064 -2.5064 -2.4239 -2.4239 0.4656 0.4656 1.8330 1.8330 4.1669 4.1669 4.3472 4.3472 4.6508 4.6508 4.8458 4.8458 4.9330 4.9330 4.9544 4.9544 5.2558 5.2558 5.3367 5.3367 5.4041 5.4041 5.4518 5.4518 7.1461 7.1461 7.4498 7.4498 8.0653 8.0653 8.5234 8.5234 9.2195 9.2195 11.8757 11.8757 13.4868 13.4868 13.6309 13.6309 k = 0.5000 0.3030 0.6893 ( 3974 PWs) bands (ev): -17.5388 -17.5388 -4.3681 -4.3681 -2.5049 -2.5049 -2.4259 -2.4259 0.4821 0.4821 1.8052 1.8052 4.1738 4.1738 4.3621 4.3621 4.6459 4.6459 4.8410 4.8410 4.9287 4.9287 4.9530 4.9530 5.2590 5.2590 5.3280 5.3280 5.3819 5.3819 5.4439 5.4439 7.1332 7.1332 7.4597 7.4597 8.1649 8.1649 8.5436 8.5436 9.2833 9.2833 11.8766 11.8766 13.4046 13.4046 13.6140 13.6140 k = 0.5000 0.3030 0.6696 ( 3982 PWs) bands (ev): -17.5394 -17.5394 -4.3669 -4.3669 -2.5032 -2.5032 -2.4276 -2.4276 0.4981 0.4981 1.7771 1.7771 4.1803 4.1803 4.3736 4.3736 4.6447 4.6447 4.8343 4.8343 4.9214 4.9214 4.9546 4.9546 5.2600 5.2600 5.3196 5.3196 5.3581 5.3581 5.4416 5.4416 7.1176 7.1176 7.4704 7.4704 8.2687 8.2687 8.5730 8.5730 9.3506 9.3506 11.8790 11.8790 13.3193 13.3193 13.5957 13.5957 k = 0.5000 0.3030 0.6499 ( 3990 PWs) bands (ev): -17.5401 -17.5401 -4.3655 -4.3655 -2.5015 -2.5015 -2.4290 -2.4290 0.5134 0.5134 1.7490 1.7490 4.1863 4.1863 4.3809 4.3809 4.6477 4.6477 4.8252 4.8252 4.9137 4.9137 4.9571 4.9571 5.2580 5.2580 5.3084 5.3084 5.3401 5.3401 5.4417 5.4417 7.1006 7.1006 7.4821 7.4821 8.3761 8.3761 8.6112 8.6112 9.4213 9.4213 11.8834 11.8834 13.2323 13.2323 13.5750 13.5750 k = 0.5000 0.3030 0.6302 ( 3988 PWs) bands (ev): -17.5408 -17.5408 -4.3639 -4.3639 -2.4997 -2.4997 -2.4300 -2.4300 0.5275 0.5275 1.7212 1.7212 4.1918 4.1918 4.3838 4.3838 4.6543 4.6543 4.8139 4.8139 4.9065 4.9065 4.9599 4.9599 5.2524 5.2524 5.2932 5.2932 5.3315 5.3315 5.4430 5.4430 7.0837 7.0837 7.4947 7.4947 8.4867 8.4867 8.6577 8.6577 9.4951 9.4951 11.8898 11.8898 13.1446 13.1446 13.5498 13.5498 k = 0.5000 0.3030 0.6105 ( 3982 PWs) bands (ev): -17.5415 -17.5415 -4.3623 -4.3623 -2.4979 -2.4979 -2.4305 -2.4305 0.5403 0.5403 1.6936 1.6936 4.1967 4.1967 4.3825 4.3825 4.6630 4.6630 4.8011 4.8011 4.8996 4.8996 4.9634 4.9634 5.2420 5.2420 5.2798 5.2798 5.3284 5.3284 5.4452 5.4452 7.0682 7.0682 7.5084 7.5084 8.5996 8.5996 8.7120 8.7120 9.5721 9.5721 11.8987 11.8987 13.0570 13.0570 13.5167 13.5167 k = 0.5000 0.3030 0.5908 ( 3978 PWs) bands (ev): -17.5422 -17.5422 -4.3605 -4.3605 -2.4961 -2.4961 -2.4305 -2.4305 0.5514 0.5514 1.6666 1.6666 4.2009 4.2009 4.3779 4.3779 4.6712 4.6712 4.7878 4.7878 4.8920 4.8920 4.9685 4.9685 5.2281 5.2281 5.2712 5.2712 5.3271 5.3271 5.4481 5.4481 7.0557 7.0557 7.5232 7.5232 8.7126 8.7126 8.7753 8.7753 9.6519 9.6519 11.9103 11.9103 12.9705 12.9705 13.4703 13.4703 k = 0.5000 0.3030 0.5711 ( 3982 PWs) bands (ev): -17.5430 -17.5430 -4.3586 -4.3586 -2.4944 -2.4944 -2.4297 -2.4297 0.5608 0.5608 1.6403 1.6403 4.2046 4.2046 4.3706 4.3706 4.6755 4.6755 4.7757 4.7757 4.8827 4.8827 4.9769 4.9769 5.2136 5.2136 5.2657 5.2657 5.3262 5.3262 5.4516 5.4516 7.0474 7.0474 7.5390 7.5390 8.8144 8.8144 8.8574 8.8574 9.7345 9.7345 11.9249 11.9249 12.8857 12.8857 13.4038 13.4038 k = 0.5000 0.3030 0.5514 ( 3986 PWs) bands (ev): -17.5438 -17.5438 -4.3566 -4.3566 -2.4929 -2.4929 -2.4281 -2.4281 0.5681 0.5681 1.6148 1.6148 4.2077 4.2077 4.3615 4.3615 4.6731 4.6731 4.7664 4.7664 4.8711 4.8711 4.9899 4.9899 5.2006 5.2006 5.2619 5.2619 5.3254 5.3254 5.4558 5.4558 7.0444 7.0444 7.5562 7.5562 8.8946 8.8946 8.9674 8.9674 9.8196 9.8196 11.9429 11.9429 12.8032 12.8032 13.3134 13.3134 k = 0.5000 0.3030 0.5317 ( 3986 PWs) bands (ev): -17.5446 -17.5446 -4.3545 -4.3545 -2.4917 -2.4917 -2.4257 -2.4257 0.5733 0.5733 1.5901 1.5901 4.2102 4.2102 4.3512 4.3512 4.6632 4.6632 4.7598 4.7598 4.8570 4.8570 5.0079 5.0079 5.1897 5.1897 5.2588 5.2588 5.3248 5.3248 5.4608 5.4608 7.0478 7.0478 7.5746 7.5746 8.9706 8.9706 9.0867 9.0867 9.9072 9.9072 11.9645 11.9645 12.7237 12.7237 13.2013 13.2013 k = 0.5000 0.3030 0.5120 ( 3990 PWs) bands (ev): -17.5454 -17.5454 -4.3523 -4.3523 -2.4907 -2.4907 -2.4223 -2.4223 0.5761 0.5761 1.5664 1.5664 4.2120 4.2120 4.3401 4.3401 4.6472 4.6472 4.7539 4.7539 4.8410 4.8410 5.0304 5.0304 5.1808 5.1808 5.2559 5.2559 5.3247 5.3247 5.4669 5.4669 7.0580 7.0580 7.5945 7.5945 9.0481 9.0481 9.2082 9.2082 9.9972 9.9972 11.9902 11.9902 12.6477 12.6477 13.0737 13.0737 k = 0.5000 0.3030 0.4924 ( 3988 PWs) bands (ev): -17.5462 -17.5462 -4.3500 -4.3500 -2.4900 -2.4900 -2.4180 -2.4180 0.5766 0.5766 1.5437 1.5437 4.2134 4.2134 4.3285 4.3285 4.6274 4.6274 4.7465 4.7465 4.8242 4.8242 5.0562 5.0562 5.1738 5.1738 5.2525 5.2525 5.3258 5.3258 5.4742 5.4742 7.0756 7.0756 7.6159 7.6159 9.1274 9.1274 9.3303 9.3303 10.0893 10.0893 12.0201 12.0201 12.5759 12.5759 12.9363 12.9363 k = 0.5000 0.3030 0.4727 ( 3984 PWs) bands (ev): -17.5470 -17.5470 -4.3476 -4.3476 -2.4896 -2.4896 -2.4128 -2.4128 0.5746 0.5746 1.5220 1.5220 4.2142 4.2142 4.3165 4.3165 4.6055 4.6055 4.7363 4.7363 4.8076 4.8076 5.0834 5.0834 5.1683 5.1683 5.2485 5.2485 5.3288 5.3288 5.4831 5.4831 7.1006 7.1006 7.6389 7.6389 9.2080 9.2080 9.4521 9.4521 10.1835 10.1835 12.0547 12.0547 12.5088 12.5088 12.7934 12.7934 k = 0.5000 0.3030 0.4530 ( 3982 PWs) bands (ev): -17.5478 -17.5478 -4.3451 -4.3451 -2.4894 -2.4894 -2.4067 -2.4067 0.5702 0.5702 1.5015 1.5015 4.2144 4.2144 4.3043 4.3043 4.5823 4.5823 4.7228 4.7228 4.7924 4.7924 5.1099 5.1099 5.1643 5.1643 5.2437 5.2437 5.3344 5.3344 5.4939 5.4939 7.1331 7.1331 7.6637 7.6637 9.2894 9.2894 9.5728 9.5728 10.2795 10.2795 12.0938 12.0938 12.4470 12.4470 12.6476 12.6476 k = 0.5000 0.3030 0.4333 ( 3986 PWs) bands (ev): -17.5486 -17.5486 -4.3426 -4.3426 -2.4893 -2.4893 -2.3998 -2.3998 0.5633 0.5633 1.4820 1.4820 4.2140 4.2140 4.2919 4.2919 4.5585 4.5585 4.7060 4.7060 4.7786 4.7786 5.1326 5.1326 5.1624 5.1624 5.2387 5.2387 5.3430 5.3430 5.5072 5.5072 7.1729 7.1729 7.6904 7.6904 9.3708 9.3708 9.6917 9.6917 10.3773 10.3773 12.1373 12.1373 12.3907 12.3907 12.5019 12.5019 k = 0.5000 0.3030 0.4136 ( 3992 PWs) bands (ev): -17.5494 -17.5494 -4.3400 -4.3400 -2.4895 -2.4895 -2.3921 -2.3921 0.5542 0.5542 1.4636 1.4636 4.2130 4.2130 4.2794 4.2794 4.5345 4.5345 4.6869 4.6869 4.7663 4.7663 5.1456 5.1456 5.1664 5.1664 5.2344 5.2344 5.3548 5.3548 5.5233 5.5233 7.2197 7.2197 7.7190 7.7190 9.4513 9.4513 9.8081 9.8081 10.4767 10.4767 12.1825 12.1825 12.3295 12.3295 12.3709 12.3709 k = 0.5000 0.3030 0.3939 ( 3994 PWs) bands (ev): -17.5502 -17.5502 -4.3374 -4.3374 -2.4897 -2.4897 -2.3838 -2.3838 0.5428 0.5428 1.4464 1.4464 4.2111 4.2111 4.2670 4.2670 4.5107 4.5107 4.6665 4.6665 4.7549 4.7549 5.1477 5.1477 5.1752 5.1752 5.2325 5.2325 5.3695 5.3695 5.5426 5.5426 7.2730 7.2730 7.7498 7.7498 9.5301 9.5301 9.9214 9.9214 10.5775 10.5775 12.1800 12.1800 12.2469 12.2469 12.3221 12.3221 k = 0.5000 0.3030 0.3742 ( 3994 PWs) bands (ev): -17.5509 -17.5509 -4.3348 -4.3348 -2.4900 -2.4900 -2.3749 -2.3749 0.5295 0.5295 1.4303 1.4303 4.2081 4.2081 4.2551 4.2551 4.4872 4.4872 4.6456 4.6456 4.7440 4.7440 5.1470 5.1470 5.1797 5.1797 5.2338 5.2338 5.3863 5.3863 5.5655 5.5655 7.3323 7.3323 7.7828 7.7828 9.6064 9.6064 10.0309 10.0309 10.6796 10.6796 12.0452 12.0452 12.2481 12.2481 12.3357 12.3357 k = 0.5000 0.3030 0.3545 ( 3978 PWs) bands (ev): -17.5517 -17.5517 -4.3322 -4.3322 -2.4903 -2.4903 -2.3655 -2.3655 0.5143 0.5143 1.4152 1.4152 4.2034 4.2034 4.2444 4.2444 4.4644 4.4644 4.6249 4.6249 4.7335 4.7335 5.1459 5.1459 5.1791 5.1791 5.2374 5.2374 5.4042 5.4042 5.5920 5.5920 7.3972 7.3972 7.8182 7.8182 9.6792 9.6792 10.1361 10.1361 10.7827 10.7827 11.9010 11.9010 12.2314 12.2314 12.3906 12.3906 k = 0.5000 0.3030 0.3348 ( 3986 PWs) bands (ev): -17.5524 -17.5524 -4.3296 -4.3296 -2.4907 -2.4907 -2.3556 -2.3556 0.4974 0.4974 1.4012 1.4012 4.1963 4.1963 4.2354 4.2354 4.4421 4.4421 4.6045 4.6045 4.7233 4.7233 5.1451 5.1451 5.1756 5.1756 5.2415 5.2415 5.4219 5.4219 5.6215 5.6215 7.4669 7.4669 7.8560 7.8560 9.7477 9.7477 10.2366 10.2366 10.8866 10.8866 11.7573 11.7573 12.2175 12.2175 12.4553 12.4553 k = 0.5000 0.3030 0.3151 ( 3982 PWs) bands (ev): -17.5532 -17.5532 -4.3270 -4.3270 -2.4910 -2.4910 -2.3454 -2.3454 0.4792 0.4792 1.3882 1.3882 4.1864 4.1864 4.2287 4.2287 4.4208 4.4208 4.5851 4.5851 4.7133 4.7133 5.1448 5.1448 5.1710 5.1710 5.2449 5.2449 5.4391 5.4391 5.6536 5.6536 7.5409 7.5409 7.8964 7.8964 9.8110 9.8110 10.3321 10.3321 10.9911 10.9911 11.6153 11.6153 12.2115 12.2115 12.5211 12.5211 k = 0.5000 0.3030 0.2954 ( 3988 PWs) bands (ev): -17.5539 -17.5539 -4.3245 -4.3245 -2.4913 -2.4913 -2.3350 -2.3350 0.4599 0.4599 1.3763 1.3763 4.1743 4.1743 4.2239 4.2239 4.4004 4.4004 4.5667 4.5667 4.7035 4.7035 5.1450 5.1450 5.1662 5.1662 5.2474 5.2474 5.4553 5.4553 5.6872 5.6872 7.6184 7.6184 7.9393 7.9393 9.8683 9.8683 10.4223 10.4223 11.0958 11.0958 11.4755 11.4755 12.2140 12.2140 12.5816 12.5816 k = 0.5000 0.3030 0.2757 ( 3980 PWs) bands (ev): -17.5545 -17.5545 -4.3221 -4.3221 -2.4916 -2.4916 -2.3244 -2.3244 0.4397 0.4397 1.3653 1.3653 4.1609 4.1609 4.2203 4.2203 4.3811 4.3811 4.5496 4.5496 4.6939 4.6939 5.1457 5.1457 5.1617 5.1617 5.2489 5.2489 5.4706 5.4706 5.7217 5.7217 7.6988 7.6988 7.9849 7.9849 9.9191 9.9191 10.5072 10.5072 11.2005 11.2005 11.3385 11.3385 12.2245 12.2245 12.6290 12.6290 k = 0.5000 0.3030 0.2560 ( 3982 PWs) bands (ev): -17.5551 -17.5551 -4.3198 -4.3198 -2.4918 -2.4918 -2.3137 -2.3137 0.4191 0.4191 1.3552 1.3552 4.1468 4.1468 4.2173 4.2173 4.3629 4.3629 4.5338 4.5338 4.6844 4.6844 5.1468 5.1468 5.1578 5.1578 5.2495 5.2495 5.4848 5.4848 5.7561 5.7561 7.7811 7.7811 8.0330 8.0330 9.9632 9.9632 10.5868 10.5868 11.2045 11.2045 11.3047 11.3047 12.2415 12.2415 12.6548 12.6548 k = 0.5000 0.3030 0.2363 ( 3982 PWs) bands (ev): -17.5557 -17.5557 -4.3175 -4.3175 -2.4921 -2.4921 -2.3032 -2.3032 0.3982 0.3982 1.3461 1.3461 4.1326 4.1326 4.2148 4.2148 4.3459 4.3459 4.5194 4.5194 4.6752 4.6752 5.1481 5.1481 5.1548 5.1548 5.2495 5.2495 5.4980 5.4980 5.7898 5.7898 7.8646 7.8646 8.0837 8.0837 10.0004 10.0004 10.6613 10.6613 11.0741 11.0741 11.4078 11.4078 12.2619 12.2619 12.6544 12.6544 k = 0.5000 0.3030 0.2166 ( 3982 PWs) bands (ev): -17.5563 -17.5563 -4.3154 -4.3154 -2.4922 -2.4922 -2.2928 -2.2928 0.3776 0.3776 1.3378 1.3378 4.1185 4.1185 4.2124 4.2124 4.3302 4.3302 4.5065 4.5065 4.6662 4.6662 5.1483 5.1483 5.1538 5.1538 5.2490 5.2490 5.5103 5.5103 5.8221 5.8221 7.9482 7.9482 8.1367 8.1367 10.0310 10.0310 10.7303 10.7303 10.9481 10.9481 11.5093 11.5093 12.2810 12.2810 12.6306 12.6306 k = 0.5000 0.3030 0.1969 ( 3992 PWs) bands (ev): -17.5568 -17.5568 -4.3134 -4.3134 -2.4924 -2.4924 -2.2828 -2.2828 0.3573 0.3573 1.3304 1.3304 4.1047 4.1047 4.2102 4.2102 4.3157 4.3157 4.4951 4.4951 4.6575 4.6575 5.1469 5.1469 5.1553 5.1553 5.2479 5.2479 5.5216 5.5216 5.8528 5.8528 8.0308 8.0308 8.1918 8.1918 10.0554 10.0554 10.7881 10.7881 10.8332 10.8332 11.6085 11.6085 12.2923 12.2923 12.5907 12.5907 k = 0.5000 0.3030 0.1772 ( 3984 PWs) bands (ev): -17.5573 -17.5573 -4.3116 -4.3116 -2.4925 -2.4925 -2.2732 -2.2732 0.3378 0.3378 1.3238 1.3238 4.0918 4.0918 4.2082 4.2082 4.3026 4.3026 4.4852 4.4852 4.6492 4.6492 5.1452 5.1452 5.1580 5.1580 5.2466 5.2466 5.5320 5.5320 5.8814 5.8814 8.1112 8.1112 8.2487 8.2487 10.0742 10.0742 10.7052 10.7052 10.8593 10.8593 11.7045 11.7045 12.2891 12.2891 12.5420 12.5420 k = 0.5000 0.3030 0.1576 ( 3982 PWs) bands (ev): -17.5577 -17.5577 -4.3099 -4.3099 -2.4926 -2.4926 -2.2642 -2.2642 0.3194 0.3194 1.3180 1.3180 4.0797 4.0797 4.2063 4.2063 4.2908 4.2908 4.4767 4.4767 4.6413 4.6413 5.1438 5.1438 5.1610 5.1610 5.2450 5.2450 5.5414 5.5414 5.9076 5.9076 8.1882 8.1882 8.3068 8.3068 10.0882 10.0882 10.5951 10.5951 10.9141 10.9141 11.7962 11.7962 12.2677 12.2677 12.4897 12.4897 k = 0.5000 0.3030 0.1379 ( 3978 PWs) bands (ev): -17.5581 -17.5581 -4.3084 -4.3084 -2.4926 -2.4926 -2.2559 -2.2559 0.3024 0.3024 1.3129 1.3129 4.0686 4.0686 4.2045 4.2045 4.2804 4.2804 4.4696 4.4696 4.6340 4.6340 5.1426 5.1426 5.1642 5.1642 5.2433 5.2433 5.5499 5.5499 5.9311 5.9311 8.2605 8.2605 8.3652 8.3652 10.0981 10.0981 10.4911 10.4911 10.9651 10.9651 11.8822 11.8822 12.2300 12.2300 12.4375 12.4375 k = 0.5000 0.3030 0.1182 ( 3980 PWs) bands (ev): -17.5585 -17.5585 -4.3071 -4.3071 -2.4926 -2.4926 -2.2484 -2.2484 0.2871 0.2871 1.3086 1.3086 4.0587 4.0587 4.2029 4.2029 4.2714 4.2714 4.4638 4.4638 4.6273 4.6273 5.1417 5.1417 5.1674 5.1674 5.2415 5.2415 5.5572 5.5572 5.9518 5.9518 8.3268 8.3268 8.4225 8.4225 10.1048 10.1048 10.3950 10.3950 11.0113 11.0113 11.9607 11.9607 12.1824 12.1824 12.3877 12.3877 k = 0.5000 0.3030 0.0985 ( 3988 PWs) bands (ev): -17.5587 -17.5587 -4.3060 -4.3060 -2.4927 -2.4927 -2.2418 -2.2418 0.2736 0.2736 1.3049 1.3049 4.0502 4.0502 4.2015 4.2015 4.2637 4.2637 4.4591 4.4591 4.6213 4.6213 5.1410 5.1410 5.1703 5.1703 5.2397 5.2397 5.5635 5.5635 5.9694 5.9694 8.3861 8.3861 8.4767 8.4767 10.1089 10.1089 10.3084 10.3084 11.0524 11.0524 12.0275 12.0275 12.1340 12.1340 12.3425 12.3425 k = 0.5000 0.3030 0.0788 ( 3988 PWs) bands (ev): -17.5590 -17.5590 -4.3051 -4.3051 -2.4927 -2.4927 -2.2363 -2.2363 0.2623 0.2623 1.3020 1.3020 4.0431 4.0431 4.2003 4.2003 4.2573 4.2573 4.4555 4.4555 4.6162 4.6162 5.1406 5.1406 5.1731 5.1731 5.2381 5.2381 5.5686 5.5686 5.9840 5.9840 8.4373 8.4373 8.5257 8.5257 10.1113 10.1113 10.2331 10.2331 11.0877 11.0877 12.0567 12.0567 12.1146 12.1146 12.3042 12.3042 k = 0.5000 0.3030 0.0591 ( 3988 PWs) bands (ev): -17.5592 -17.5592 -4.3043 -4.3043 -2.4927 -2.4927 -2.2318 -2.2318 0.2532 0.2532 1.2997 1.2997 4.0375 4.0375 4.1993 4.1993 4.2524 4.2524 4.4528 4.4528 4.6121 4.6121 5.1403 5.1403 5.1754 5.1754 5.2367 5.2367 5.5726 5.5726 5.9954 5.9954 8.4794 8.4794 8.5669 8.5669 10.1124 10.1124 10.1711 10.1711 11.1165 11.1165 12.0263 12.0263 12.1475 12.1475 12.2757 12.2757 k = 0.5000 0.3030 0.0394 ( 3980 PWs) bands (ev): -17.5593 -17.5593 -4.3038 -4.3038 -2.4927 -2.4927 -2.2286 -2.2286 0.2467 0.2467 1.2981 1.2981 4.0334 4.0334 4.1986 4.1986 4.2489 4.2489 4.4510 4.4510 4.6091 4.6091 5.1401 5.1401 5.1771 5.1771 5.2356 5.2356 5.5755 5.5755 6.0037 6.0037 8.5109 8.5109 8.5982 8.5982 10.1129 10.1129 10.1247 10.1247 11.1379 11.1379 11.9954 11.9954 12.1727 12.1727 12.2608 12.2608 k = 0.5000 0.3030 0.0197 ( 3982 PWs) bands (ev): -17.5594 -17.5594 -4.3035 -4.3035 -2.4927 -2.4927 -2.2267 -2.2267 0.2427 0.2427 1.2972 1.2972 4.0310 4.0310 4.1982 4.1982 4.2467 4.2467 4.4499 4.4499 4.6072 4.6072 5.1399 5.1399 5.1782 5.1782 5.2349 5.2349 5.5773 5.5773 6.0086 6.0086 8.5304 8.5304 8.6178 8.6178 10.0959 10.0959 10.1130 10.1130 11.1511 11.1511 11.9753 11.9753 12.1813 12.1813 12.2593 12.2593 k = 0.5000 0.3030-0.0000 ( 3978 PWs) bands (ev): -17.5594 -17.5594 -4.3034 -4.3034 -2.4927 -2.4927 -2.2260 -2.2260 0.2414 0.2414 1.2968 1.2968 4.0302 4.0302 4.1981 4.1981 4.2460 4.2460 4.4496 4.4496 4.6066 4.6066 5.1399 5.1399 5.1786 5.1786 5.2347 5.2347 5.5779 5.5779 6.0103 6.0103 8.5370 8.5370 8.6245 8.6245 10.0861 10.0861 10.1130 10.1130 11.1556 11.1556 11.9684 11.9684 12.1822 12.1822 12.2608 12.2608 k = 0.0000 0.0000 0.9649 ( 3978 PWs) bands (ev): -17.5342 -17.5342 -4.3759 -4.3759 -2.5152 -2.5152 -2.4019 -2.4019 0.3219 0.3219 2.0570 2.0570 4.1003 4.1003 4.1804 4.1804 4.7463 4.7463 4.8678 4.8678 4.8951 4.8951 5.0246 5.0246 5.1938 5.1938 5.4300 5.4300 5.4419 5.4419 5.7380 5.7380 7.0990 7.0990 7.3421 7.3421 7.3955 7.3955 8.6832 8.6832 8.7848 8.7848 11.9051 11.9051 13.7535 13.7535 13.8455 13.8455 k = 0.0167 0.0101 0.9649 ( 3990 PWs) bands (ev): -17.5342 -17.5342 -4.3759 -4.3759 -2.5152 -2.5152 -2.4020 -2.4020 0.3219 0.3219 2.0569 2.0569 4.1005 4.1005 4.1803 4.1803 4.7469 4.7469 4.8678 4.8678 4.8952 4.8952 5.0242 5.0242 5.1942 5.1942 5.4300 5.4300 5.4418 5.4418 5.7351 5.7351 7.1030 7.1030 7.3421 7.3421 7.3956 7.3956 8.6831 8.6831 8.7845 8.7845 11.8928 11.8928 13.7584 13.7584 13.8621 13.8621 k = 0.0333 0.0202 0.9649 ( 3992 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5152 -2.5152 -2.4020 -2.4020 0.3220 0.3220 2.0569 2.0569 4.1012 4.1012 4.1797 4.1797 4.7486 4.7486 4.8678 4.8678 4.8955 4.8955 5.0229 5.0229 5.1955 5.1955 5.4301 5.4301 5.4416 5.4416 5.7264 5.7264 7.1145 7.1145 7.3421 7.3421 7.3959 7.3959 8.6829 8.6829 8.7836 8.7836 11.8575 11.8575 13.7732 13.7732 13.9102 13.9102 k = 0.0500 0.0303 0.9649 ( 3994 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5151 -2.5151 -2.4021 -2.4021 0.3221 0.3221 2.0567 2.0567 4.1024 4.1024 4.1788 4.1788 4.7516 4.7516 4.8677 4.8677 4.8961 4.8961 5.0206 5.0206 5.1978 5.1978 5.4304 5.4304 5.4413 5.4413 5.7125 5.7125 7.1329 7.1329 7.3421 7.3421 7.3964 7.3964 8.6825 8.6825 8.7822 8.7822 11.8030 11.8030 13.7978 13.7978 13.9855 13.9855 k = 0.0667 0.0404 0.9649 ( 3996 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5150 -2.5150 -2.4023 -2.4023 0.3223 0.3223 2.0566 2.0566 4.1041 4.1041 4.1776 4.1776 4.7556 4.7556 4.8677 4.8677 4.8970 4.8970 5.0174 5.0174 5.2009 5.2009 5.4307 5.4307 5.4408 5.4408 5.6942 5.6942 7.1573 7.1573 7.3422 7.3422 7.3970 7.3970 8.6819 8.6819 8.7802 8.7802 11.7344 11.7344 13.8322 13.8322 14.0826 14.0826 k = 0.0833 0.0505 0.9649 ( 3992 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5149 -2.5149 -2.4024 -2.4024 0.3225 0.3225 2.0564 2.0564 4.1061 4.1061 4.1760 4.1760 4.7605 4.7605 4.8676 4.8676 4.8981 4.8981 5.0134 5.0134 5.2050 5.2050 5.4311 5.4311 5.4402 5.4402 5.6723 5.6723 7.1864 7.1864 7.3423 7.3423 7.3978 7.3978 8.6813 8.6813 8.7779 8.7779 11.6568 11.6568 13.8761 13.8761 14.1954 14.1954 k = 0.1000 0.0606 0.9649 ( 3982 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5147 -2.5147 -2.4026 -2.4026 0.3227 0.3227 2.0562 2.0562 4.1086 4.1086 4.1742 4.1742 4.7663 4.7663 4.8676 4.8676 4.8996 4.8996 5.0087 5.0087 5.2099 5.2099 5.4315 5.4315 5.4396 5.4396 5.6479 5.6479 7.2186 7.2186 7.3425 7.3425 7.3989 7.3989 8.6805 8.6805 8.7754 8.7754 11.5748 11.5748 13.9293 13.9293 14.3177 14.3177 k = 0.1167 0.0707 0.9649 ( 3986 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5146 -2.5146 -2.4028 -2.4028 0.3230 0.3230 2.0559 2.0559 4.1114 4.1114 4.1720 4.1720 4.7726 4.7726 4.8676 4.8676 4.9014 4.9014 5.0031 5.0031 5.2157 5.2157 5.4318 5.4318 5.4388 5.4388 5.6218 5.6218 7.2522 7.2522 7.3431 7.3431 7.4002 7.4002 8.6796 8.6796 8.7727 8.7727 11.4923 11.4923 13.9914 13.9914 14.4432 14.4432 k = 0.1333 0.0808 0.9649 ( 3986 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5144 -2.5144 -2.4030 -2.4030 0.3232 0.3232 2.0557 2.0557 4.1144 4.1144 4.1696 4.1696 4.7795 4.7795 4.8676 4.8676 4.9037 4.9037 4.9966 4.9966 5.2223 5.2223 5.4321 5.4321 5.4381 5.4381 5.5952 5.5952 7.2851 7.2851 7.3444 7.3444 7.4020 7.4020 8.6787 8.6787 8.7701 8.7701 11.4124 11.4124 14.0620 14.0620 14.5648 14.5648 k = 0.1500 0.0909 0.9649 ( 3978 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5143 -2.5143 -2.4032 -2.4032 0.3235 0.3235 2.0555 2.0555 4.1176 4.1176 4.1670 4.1670 4.7864 4.7864 4.8677 4.8677 4.9065 4.9065 4.9896 4.9896 5.2297 5.2297 5.4320 5.4320 5.4378 5.4378 5.5690 5.5690 7.3136 7.3136 7.3482 7.3482 7.4045 7.4045 8.6777 8.6777 8.7676 8.7676 11.3378 11.3378 14.1408 14.1408 14.6750 14.6750 k = 0.1667 0.1010 0.9649 ( 3978 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5141 -2.5141 -2.4034 -2.4034 0.3237 0.3237 2.0552 2.0552 4.1209 4.1209 4.1643 4.1643 4.7931 4.7931 4.8677 4.8677 4.9100 4.9100 4.9819 4.9819 5.2375 5.2375 5.4312 5.4312 5.4380 5.4380 5.5442 5.5442 7.3300 7.3300 7.3598 7.3598 7.4090 7.4090 8.6767 8.6767 8.7653 8.7653 11.2709 11.2709 14.2273 14.2273 14.7669 14.7669 k = 0.1833 0.1111 0.9649 ( 3970 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5140 -2.5140 -2.4036 -2.4036 0.3239 0.3239 2.0550 2.0550 4.1241 4.1241 4.1616 4.1616 4.7993 4.7993 4.8678 4.8678 4.9143 4.9143 4.9737 4.9737 5.2456 5.2456 5.4297 5.4297 5.4387 5.4387 5.5216 5.5216 7.3351 7.3351 7.3752 7.3752 7.4172 7.4172 8.6758 8.6758 8.7634 8.7634 11.2134 11.2134 14.3210 14.3210 14.8375 14.8375 k = 0.2000 0.1212 0.9649 ( 3990 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5139 -2.5139 -2.4038 -2.4038 0.3241 0.3241 2.0548 2.0548 4.1271 4.1271 4.1590 4.1590 4.8045 4.8045 4.8678 4.8678 4.9194 4.9194 4.9652 4.9652 5.2533 5.2533 5.4276 5.4276 5.4396 5.4396 5.5023 5.5023 7.3366 7.3366 7.3849 7.3849 7.4297 7.4297 8.6750 8.6750 8.7620 8.7620 11.1671 11.1671 14.4213 14.4213 14.8879 14.8879 k = 0.2167 0.1313 0.9649 ( 3994 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5138 -2.5138 -2.4039 -2.4039 0.3242 0.3242 2.0547 2.0547 4.1294 4.1294 4.1570 4.1570 4.8085 4.8085 4.8678 4.8678 4.9254 4.9254 4.9566 4.9566 5.2599 5.2599 5.4254 5.4254 5.4407 5.4407 5.4876 5.4876 7.3373 7.3373 7.3894 7.3894 7.4422 7.4422 8.6743 8.6743 8.7610 8.7610 11.1330 11.1330 14.5275 14.5275 14.9215 14.9215 k = 0.2333 0.1414 0.9649 ( 3998 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5137 -2.5137 -2.4040 -2.4040 0.3243 0.3243 2.0546 2.0546 4.1306 4.1306 4.1559 4.1559 4.8110 4.8110 4.8678 4.8678 4.9323 4.9323 4.9480 4.9480 5.2645 5.2645 5.4235 5.4235 5.4416 5.4416 5.4783 5.4783 7.3376 7.3376 7.3913 7.3913 7.4509 7.4509 8.6737 8.6737 8.7605 8.7605 11.1122 11.1122 14.6389 14.6389 14.8776 14.8776 k = 0.2500 0.1515 0.9649 ( 3996 PWs) bands (ev): -17.5342 -17.5342 -4.3758 -4.3758 -2.5137 -2.5137 -2.4041 -2.4041 0.3243 0.3243 2.0545 2.0545 4.1305 4.1305 4.1562 4.1562 4.8120 4.8120 4.8678 4.8678 4.9386 4.9386 4.9412 4.9412 5.2663 5.2663 5.4228 5.4228 5.4418 5.4418 5.4751 5.4751 7.3377 7.3377 7.3919 7.3919 7.4539 7.4539 8.6733 8.6733 8.7606 8.7606 11.1052 11.1052 14.7505 14.7505 14.7638 14.7638 Writing output data file BaxAgGex2.save init_run : 0.26s CPU 0.41s WALL ( 1 calls) electrons : 177.00s CPU 179.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 176.99s CPU 179.26s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 322 calls) cegterg : 156.42s CPU 158.07s WALL ( 348 calls) Called by sum_band: Called by *egterg: h_psi : 111.53s CPU 113.12s WALL ( 6275 calls) s_psi : 4.26s CPU 4.27s WALL ( 6275 calls) g_psi : 0.20s CPU 0.20s WALL ( 5605 calls) cdiaghg : 42.66s CPU 42.91s WALL ( 5927 calls) cegterg:over : 4.42s CPU 4.55s WALL ( 5605 calls) cegterg:upda : 3.88s CPU 3.92s WALL ( 5605 calls) cegterg:last : 1.90s CPU 1.93s WALL ( 992 calls) cdiaghg:chol : 2.50s CPU 2.40s WALL ( 5927 calls) cdiaghg:inve : 1.60s CPU 1.63s WALL ( 5927 calls) cdiaghg:para : 2.38s CPU 2.51s WALL ( 11854 calls) Called by h_psi: h_psi:vloc : 102.32s CPU 103.91s WALL ( 6275 calls) h_psi:vnl : 9.06s CPU 9.02s WALL ( 6275 calls) add_vuspsi : 4.55s CPU 4.61s WALL ( 6275 calls) General routines calbec : 4.50s CPU 4.40s WALL ( 6275 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 97.15s CPU 98.84s WALL ( 674908 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.20s WALL ( 644 calls) Parallel routines fft_scatter : 30.07s CPU 30.69s WALL ( 674931 calls) PWSCF : 3m11.75s CPU 3m32.44s WALL This run was terminated on: 14:45:41 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=