Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:35:17 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: ./SrAl4.save/ 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 72 44 12 1487 697 112 Max 73 45 13 1488 717 115 Sum 2607 1587 467 53545 25387 4103 bravais-lattice index = 14 lattice parameter (alat) = 12.0403 a.u. unit-cell volume = 743.9914 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.040300 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.754672 celldm(5)= -0.754672 celldm(6)= 0.509344 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.509344 0.860563 0.000000 ) a(3) = ( -0.754672 -0.430281 0.495306 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.591873 1.009477 ) b(2) = ( 0.000000 1.162030 1.009477 ) b(3) = ( 0.000000 0.000000 2.018955 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 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= 326 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 2) = ( 0.0000000 0.0000000 0.0201895), wk = 0.0030675 k( 3) = ( 0.0000000 0.0000000 0.0403791), wk = 0.0030675 k( 4) = ( 0.0000000 0.0000000 0.0605686), wk = 0.0030675 k( 5) = ( 0.0000000 0.0000000 0.0807582), wk = 0.0030675 k( 6) = ( 0.0000000 0.0000000 0.1009477), wk = 0.0030675 k( 7) = ( 0.0000000 0.0000000 0.1211373), wk = 0.0030675 k( 8) = ( 0.0000000 0.0000000 0.1413268), wk = 0.0030675 k( 9) = ( 0.0000000 0.0000000 0.1615164), wk = 0.0030675 k( 10) = ( 0.0000000 0.0000000 0.1817059), wk = 0.0030675 k( 11) = ( 0.0000000 0.0000000 0.2018955), wk = 0.0030675 k( 12) = ( 0.0000000 0.0000000 0.2220850), wk = 0.0030675 k( 13) = ( 0.0000000 0.0000000 0.2422746), wk = 0.0030675 k( 14) = ( 0.0000000 0.0000000 0.2624641), wk = 0.0030675 k( 15) = ( 0.0000000 0.0000000 0.2826537), wk = 0.0030675 k( 16) = ( 0.0000000 0.0000000 0.3028432), wk = 0.0030675 k( 17) = ( 0.0000000 0.0000000 0.3230328), wk = 0.0030675 k( 18) = ( 0.0000000 0.0000000 0.3432223), wk = 0.0030675 k( 19) = ( 0.0000000 0.0000000 0.3634118), wk = 0.0030675 k( 20) = ( 0.0000000 0.0000000 0.3836014), wk = 0.0030675 k( 21) = ( 0.0000000 0.0000000 0.4037909), wk = 0.0030675 k( 22) = ( 0.0000000 0.0000000 0.4239805), wk = 0.0030675 k( 23) = ( 0.0000000 0.0000000 0.4441700), wk = 0.0030675 k( 24) = ( 0.0000000 0.0000000 0.4643596), wk = 0.0030675 k( 25) = ( 0.0000000 0.0000000 0.4845491), wk = 0.0030675 k( 26) = ( 0.0000000 0.0000000 0.5047387), wk = 0.0030675 k( 27) = ( 0.0000000 0.0000000 0.5249282), wk = 0.0030675 k( 28) = ( 0.0000000 0.0000000 0.5451178), wk = 0.0030675 k( 29) = ( 0.0000000 0.0000000 0.5653073), wk = 0.0030675 k( 30) = ( 0.0000000 0.0000000 0.5854969), wk = 0.0030675 k( 31) = ( 0.0000000 0.0000000 0.6056864), wk = 0.0030675 k( 32) = ( 0.0000000 0.0000000 0.6258760), wk = 0.0030675 k( 33) = ( 0.0000000 0.0000000 0.6460655), wk = 0.0030675 k( 34) = ( 0.0000000 0.0000000 0.6662551), wk = 0.0030675 k( 35) = ( 0.0000000 0.0000000 0.6864446), wk = 0.0030675 k( 36) = ( 0.0000000 0.0000000 0.7066341), wk = 0.0030675 k( 37) = ( 0.0000000 0.0000000 0.7268237), wk = 0.0030675 k( 38) = ( 0.0000000 0.0000000 0.7470132), wk = 0.0030675 k( 39) = ( 0.0000000 0.0000000 0.7672028), wk = 0.0030675 k( 40) = ( 0.0000000 0.0000000 0.7873923), wk = 0.0030675 k( 41) = ( 0.0000000 0.0000000 0.8075819), wk = 0.0030675 k( 42) = ( 0.0000000 0.0000000 0.8277714), wk = 0.0030675 k( 43) = ( 0.0000000 0.0000000 0.8479610), wk = 0.0030675 k( 44) = ( 0.0000000 0.0000000 0.8681505), wk = 0.0030675 k( 45) = ( 0.0000000 0.0000000 0.8883401), wk = 0.0030675 k( 46) = ( 0.0000000 0.0000000 0.9085296), wk = 0.0030675 k( 47) = ( 0.0000000 0.0000000 0.9287192), wk = 0.0030675 k( 48) = ( 0.0000000 0.0000000 0.9489087), wk = 0.0030675 k( 49) = ( 0.0000000 0.0000000 0.9690983), wk = 0.0030675 k( 50) = ( 0.0000000 0.0000000 0.9892878), wk = 0.0030675 k( 51) = ( 0.0000000 0.0000000 1.0094773), wk = 0.0030675 k( 52) = ( 0.0000000 0.0000000 1.0094773), wk = 0.0030675 k( 53) = ( -0.0090300 0.0158377 1.0094773), wk = 0.0030675 k( 54) = ( -0.0180599 0.0316754 1.0094773), wk = 0.0030675 k( 55) = ( -0.0270899 0.0475131 1.0094773), wk = 0.0030675 k( 56) = ( -0.0361199 0.0633508 1.0094773), wk = 0.0030675 k( 57) = ( -0.0451498 0.0791884 1.0094773), wk = 0.0030675 k( 58) = ( -0.0541798 0.0950261 1.0094773), wk = 0.0030675 k( 59) = ( -0.0632097 0.1108638 1.0094773), wk = 0.0030675 k( 60) = ( -0.0722397 0.1267015 1.0094773), wk = 0.0030675 k( 61) = ( -0.0812697 0.1425392 1.0094773), wk = 0.0030675 k( 62) = ( -0.0812697 0.1425392 1.0094773), wk = 0.0030675 k( 63) = ( -0.0882485 0.1547794 0.9953874), wk = 0.0030675 k( 64) = ( -0.0952274 0.1670196 0.9812974), wk = 0.0030675 k( 65) = ( -0.1022062 0.1792598 0.9672075), wk = 0.0030675 k( 66) = ( -0.1091850 0.1915000 0.9531175), wk = 0.0030675 k( 67) = ( -0.1161639 0.2037402 0.9390276), wk = 0.0030675 k( 68) = ( -0.1231427 0.2159805 0.9249376), wk = 0.0030675 k( 69) = ( -0.1301216 0.2282207 0.9108476), wk = 0.0030675 k( 70) = ( -0.1371004 0.2404609 0.8967577), wk = 0.0030675 k( 71) = ( -0.1440792 0.2527011 0.8826677), wk = 0.0030675 k( 72) = ( -0.1510581 0.2649413 0.8685778), wk = 0.0030675 k( 73) = ( -0.1580369 0.2771815 0.8544878), wk = 0.0030675 k( 74) = ( -0.1650157 0.2894217 0.8403978), wk = 0.0030675 k( 75) = ( -0.1719946 0.3016619 0.8263079), wk = 0.0030675 k( 76) = ( -0.1789734 0.3139021 0.8122179), wk = 0.0030675 k( 77) = ( -0.1859523 0.3261424 0.7981280), wk = 0.0030675 k( 78) = ( -0.1929311 0.3383826 0.7840380), wk = 0.0030675 k( 79) = ( -0.1999099 0.3506228 0.7699480), wk = 0.0030675 k( 80) = ( -0.2068888 0.3628630 0.7558581), wk = 0.0030675 k( 81) = ( -0.2138676 0.3751032 0.7417681), wk = 0.0030675 k( 82) = ( -0.2208464 0.3873434 0.7276782), wk = 0.0030675 k( 83) = ( -0.2278253 0.3995836 0.7135882), wk = 0.0030675 k( 84) = ( -0.2348041 0.4118238 0.6994983), wk = 0.0030675 k( 85) = ( -0.2417830 0.4240640 0.6854083), wk = 0.0030675 k( 86) = ( -0.2487618 0.4363043 0.6713183), wk = 0.0030675 k( 87) = ( -0.2557407 0.4485445 0.6572284), wk = 0.0030675 k( 88) = ( -0.2627195 0.4607847 0.6431384), wk = 0.0030675 k( 89) = ( -0.2696983 0.4730249 0.6290484), wk = 0.0030675 k( 90) = ( -0.2766772 0.4852651 0.6149585), wk = 0.0030675 k( 91) = ( -0.2836560 0.4975053 0.6008685), wk = 0.0030675 k( 92) = ( -0.2906348 0.5097455 0.5867786), wk = 0.0030675 k( 93) = ( -0.2906348 0.5097455 0.5867786), wk = 0.0030675 k( 94) = ( -0.2835462 0.4973127 0.5724669), wk = 0.0030675 k( 95) = ( -0.2764575 0.4848799 0.5581552), wk = 0.0030675 k( 96) = ( -0.2693689 0.4724470 0.5438435), wk = 0.0030675 k( 97) = ( -0.2622802 0.4600142 0.5295319), wk = 0.0030675 k( 98) = ( -0.2551916 0.4475814 0.5152202), wk = 0.0030675 k( 99) = ( -0.2481029 0.4351486 0.5009085), wk = 0.0030675 k( 100) = ( -0.2410143 0.4227158 0.4865969), wk = 0.0030675 k( 101) = ( -0.2339256 0.4102830 0.4722852), wk = 0.0030675 k( 102) = ( -0.2268370 0.3978502 0.4579735), wk = 0.0030675 k( 103) = ( -0.2197483 0.3854173 0.4436618), wk = 0.0030675 k( 104) = ( -0.2126596 0.3729845 0.4293502), wk = 0.0030675 k( 105) = ( -0.2055710 0.3605517 0.4150385), wk = 0.0030675 k( 106) = ( -0.1984823 0.3481189 0.4007268), wk = 0.0030675 k( 107) = ( -0.1913937 0.3356861 0.3864151), wk = 0.0030675 k( 108) = ( -0.1843050 0.3232533 0.3721035), wk = 0.0030675 k( 109) = ( -0.1772164 0.3108204 0.3577918), wk = 0.0030675 k( 110) = ( -0.1701277 0.2983876 0.3434801), wk = 0.0030675 k( 111) = ( -0.1630391 0.2859548 0.3291685), wk = 0.0030675 k( 112) = ( -0.1559504 0.2735220 0.3148568), wk = 0.0030675 k( 113) = ( -0.1488617 0.2610892 0.3005451), wk = 0.0030675 k( 114) = ( -0.1417731 0.2486563 0.2862334), wk = 0.0030675 k( 115) = ( -0.1346844 0.2362235 0.2719218), wk = 0.0030675 k( 116) = ( -0.1275958 0.2237907 0.2576101), wk = 0.0030675 k( 117) = ( -0.1205071 0.2113579 0.2432984), wk = 0.0030675 k( 118) = ( -0.1134185 0.1989251 0.2289868), wk = 0.0030675 k( 119) = ( -0.1063298 0.1864923 0.2146751), wk = 0.0030675 k( 120) = ( -0.0992412 0.1740594 0.2003634), wk = 0.0030675 k( 121) = ( -0.0921525 0.1616266 0.1860517), wk = 0.0030675 k( 122) = ( -0.0850639 0.1491938 0.1717401), wk = 0.0030675 k( 123) = ( -0.0779752 0.1367610 0.1574284), wk = 0.0030675 k( 124) = ( -0.0708866 0.1243282 0.1431167), wk = 0.0030675 k( 125) = ( -0.0637979 0.1118954 0.1288050), wk = 0.0030675 k( 126) = ( -0.0567092 0.0994625 0.1144934), wk = 0.0030675 k( 127) = ( -0.0496206 0.0870297 0.1001817), wk = 0.0030675 k( 128) = ( -0.0425319 0.0745969 0.0858700), wk = 0.0030675 k( 129) = ( -0.0354433 0.0621641 0.0715584), wk = 0.0030675 k( 130) = ( -0.0283546 0.0497313 0.0572467), wk = 0.0030675 k( 131) = ( -0.0212660 0.0372984 0.0429350), wk = 0.0030675 k( 132) = ( -0.0141773 0.0248656 0.0286233), wk = 0.0030675 k( 133) = ( -0.0070887 0.0124328 0.0143117), wk = 0.0030675 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 136) = ( 0.0172414 0.0098303 -0.0000000), wk = 0.0030675 k( 137) = ( 0.0344828 0.0196606 -0.0000000), wk = 0.0030675 k( 138) = ( 0.0517241 0.0294909 -0.0000000), wk = 0.0030675 k( 139) = ( 0.0689655 0.0393212 -0.0000000), wk = 0.0030675 k( 140) = ( 0.0862069 0.0491514 -0.0000000), wk = 0.0030675 k( 141) = ( 0.1034483 0.0589817 -0.0000000), wk = 0.0030675 k( 142) = ( 0.1206897 0.0688120 -0.0000000), wk = 0.0030675 k( 143) = ( 0.1379310 0.0786423 -0.0000000), wk = 0.0030675 k( 144) = ( 0.1551724 0.0884726 -0.0000000), wk = 0.0030675 k( 145) = ( 0.1724138 0.0983029 -0.0000000), wk = 0.0030675 k( 146) = ( 0.1896552 0.1081332 -0.0000000), wk = 0.0030675 k( 147) = ( 0.2068966 0.1179635 -0.0000000), wk = 0.0030675 k( 148) = ( 0.2241379 0.1277938 -0.0000000), wk = 0.0030675 k( 149) = ( 0.2413793 0.1376240 -0.0000000), wk = 0.0030675 k( 150) = ( 0.2586207 0.1474543 -0.0000000), wk = 0.0030675 k( 151) = ( 0.2758621 0.1572846 -0.0000000), wk = 0.0030675 k( 152) = ( 0.2931034 0.1671149 -0.0000000), wk = 0.0030675 k( 153) = ( 0.3103448 0.1769452 -0.0000000), wk = 0.0030675 k( 154) = ( 0.3275862 0.1867755 -0.0000000), wk = 0.0030675 k( 155) = ( 0.3448276 0.1966058 -0.0000000), wk = 0.0030675 k( 156) = ( 0.3620690 0.2064361 -0.0000000), wk = 0.0030675 k( 157) = ( 0.3793103 0.2162663 -0.0000000), wk = 0.0030675 k( 158) = ( 0.3965517 0.2260966 -0.0000000), wk = 0.0030675 k( 159) = ( 0.4137931 0.2359269 -0.0000000), wk = 0.0030675 k( 160) = ( 0.4310345 0.2457572 -0.0000000), wk = 0.0030675 k( 161) = ( 0.4482759 0.2555875 -0.0000000), wk = 0.0030675 k( 162) = ( 0.4655172 0.2654178 -0.0000000), wk = 0.0030675 k( 163) = ( 0.4827586 0.2752481 -0.0000000), wk = 0.0030675 k( 164) = ( 0.5000000 0.2850784 -0.0000000), wk = 0.0030675 k( 165) = ( 0.5000000 0.2850784 -0.0000000), wk = 0.0030675 k( 166) = ( 0.4930212 0.2973186 0.0140900), wk = 0.0030675 k( 167) = ( 0.4860423 0.3095588 0.0281799), wk = 0.0030675 k( 168) = ( 0.4790635 0.3217990 0.0422699), wk = 0.0030675 k( 169) = ( 0.4720846 0.3340392 0.0563598), wk = 0.0030675 k( 170) = ( 0.4651058 0.3462794 0.0704498), wk = 0.0030675 k( 171) = ( 0.4581270 0.3585196 0.0845398), wk = 0.0030675 k( 172) = ( 0.4511481 0.3707598 0.0986297), wk = 0.0030675 k( 173) = ( 0.4441693 0.3830001 0.1127197), wk = 0.0030675 k( 174) = ( 0.4371905 0.3952403 0.1268096), wk = 0.0030675 k( 175) = ( 0.4302116 0.4074805 0.1408996), wk = 0.0030675 k( 176) = ( 0.4232328 0.4197207 0.1549896), wk = 0.0030675 k( 177) = ( 0.4162539 0.4319609 0.1690795), wk = 0.0030675 k( 178) = ( 0.4092751 0.4442011 0.1831695), wk = 0.0030675 k( 179) = ( 0.4022963 0.4564413 0.1972594), wk = 0.0030675 k( 180) = ( 0.3953174 0.4686815 0.2113494), wk = 0.0030675 k( 181) = ( 0.3883386 0.4809217 0.2254393), wk = 0.0030675 k( 182) = ( 0.3813597 0.4931620 0.2395293), wk = 0.0030675 k( 183) = ( 0.3743809 0.5054022 0.2536193), wk = 0.0030675 k( 184) = ( 0.3674021 0.5176424 0.2677092), wk = 0.0030675 k( 185) = ( 0.3604232 0.5298826 0.2817992), wk = 0.0030675 k( 186) = ( 0.3534444 0.5421228 0.2958891), wk = 0.0030675 k( 187) = ( 0.3464656 0.5543630 0.3099791), wk = 0.0030675 k( 188) = ( 0.3394867 0.5666032 0.3240691), wk = 0.0030675 k( 189) = ( 0.3325079 0.5788434 0.3381590), wk = 0.0030675 k( 190) = ( 0.3255290 0.5910836 0.3522490), wk = 0.0030675 k( 191) = ( 0.3185502 0.6033239 0.3663389), wk = 0.0030675 k( 192) = ( 0.3115714 0.6155641 0.3804289), wk = 0.0030675 k( 193) = ( 0.3045925 0.6278043 0.3945188), wk = 0.0030675 k( 194) = ( 0.2976137 0.6400445 0.4086088), wk = 0.0030675 k( 195) = ( 0.2906348 0.6522847 0.4226988), wk = 0.0030675 k( 196) = ( 0.2906348 0.6522847 0.4226988), wk = 0.0030675 k( 197) = ( 0.2724702 0.6478303 0.4278263), wk = 0.0030675 k( 198) = ( 0.2543055 0.6433760 0.4329538), wk = 0.0030675 k( 199) = ( 0.2361408 0.6389216 0.4380812), wk = 0.0030675 k( 200) = ( 0.2179761 0.6344673 0.4432087), wk = 0.0030675 k( 201) = ( 0.1998115 0.6300130 0.4483362), wk = 0.0030675 k( 202) = ( 0.1816468 0.6255586 0.4534637), wk = 0.0030675 k( 203) = ( 0.1634821 0.6211042 0.4585912), wk = 0.0030675 k( 204) = ( 0.1453174 0.6166499 0.4637187), wk = 0.0030675 k( 205) = ( 0.1271527 0.6121956 0.4688462), wk = 0.0030675 k( 206) = ( 0.1089881 0.6077412 0.4739737), wk = 0.0030675 k( 207) = ( 0.0908234 0.6032868 0.4791012), wk = 0.0030675 k( 208) = ( 0.0726587 0.5988325 0.4842287), wk = 0.0030675 k( 209) = ( 0.0544940 0.5943782 0.4893562), wk = 0.0030675 k( 210) = ( 0.0363294 0.5899238 0.4944837), wk = 0.0030675 k( 211) = ( 0.0181647 0.5854694 0.4996112), wk = 0.0030675 k( 212) = ( 0.0000000 0.5810151 0.5047387), wk = 0.0030675 k( 213) = ( 0.0000000 0.5810151 0.5047387), wk = 0.0030675 k( 214) = ( 0.0069444 0.5688352 0.5187592), wk = 0.0030675 k( 215) = ( 0.0138889 0.5566553 0.5327797), wk = 0.0030675 k( 216) = ( 0.0208333 0.5444754 0.5468002), wk = 0.0030675 k( 217) = ( 0.0277778 0.5322956 0.5608208), wk = 0.0030675 k( 218) = ( 0.0347222 0.5201157 0.5748413), wk = 0.0030675 k( 219) = ( 0.0416667 0.5079358 0.5888618), wk = 0.0030675 k( 220) = ( 0.0486111 0.4957559 0.6028823), wk = 0.0030675 k( 221) = ( 0.0555556 0.4835760 0.6169028), wk = 0.0030675 k( 222) = ( 0.0625000 0.4713961 0.6309233), wk = 0.0030675 k( 223) = ( 0.0694444 0.4592162 0.6449439), wk = 0.0030675 k( 224) = ( 0.0763889 0.4470363 0.6589644), wk = 0.0030675 k( 225) = ( 0.0833333 0.4348565 0.6729849), wk = 0.0030675 k( 226) = ( 0.0902778 0.4226766 0.6870054), wk = 0.0030675 k( 227) = ( 0.0972222 0.4104967 0.7010259), wk = 0.0030675 k( 228) = ( 0.1041667 0.3983168 0.7150465), wk = 0.0030675 k( 229) = ( 0.1111111 0.3861369 0.7290670), wk = 0.0030675 k( 230) = ( 0.1180556 0.3739570 0.7430875), wk = 0.0030675 k( 231) = ( 0.1250000 0.3617771 0.7571080), wk = 0.0030675 k( 232) = ( 0.1319444 0.3495973 0.7711285), wk = 0.0030675 k( 233) = ( 0.1388889 0.3374174 0.7851491), wk = 0.0030675 k( 234) = ( 0.1458333 0.3252375 0.7991696), wk = 0.0030675 k( 235) = ( 0.1527778 0.3130576 0.8131901), wk = 0.0030675 k( 236) = ( 0.1597222 0.3008777 0.8272106), wk = 0.0030675 k( 237) = ( 0.1666667 0.2886978 0.8412311), wk = 0.0030675 k( 238) = ( 0.1736111 0.2765179 0.8552516), wk = 0.0030675 k( 239) = ( 0.1805556 0.2643380 0.8692722), wk = 0.0030675 k( 240) = ( 0.1875000 0.2521582 0.8832927), wk = 0.0030675 k( 241) = ( 0.1944444 0.2399783 0.8973132), wk = 0.0030675 k( 242) = ( 0.2013889 0.2277984 0.9113337), wk = 0.0030675 k( 243) = ( 0.2083333 0.2156185 0.9253542), wk = 0.0030675 k( 244) = ( 0.2152778 0.2034386 0.9393748), wk = 0.0030675 k( 245) = ( 0.2222222 0.1912587 0.9533953), wk = 0.0030675 k( 246) = ( 0.2291667 0.1790788 0.9674158), wk = 0.0030675 k( 247) = ( 0.2361111 0.1668990 0.9814363), wk = 0.0030675 k( 248) = ( 0.2430556 0.1547191 0.9954568), wk = 0.0030675 k( 249) = ( 0.2500000 0.1425392 1.0094773), wk = 0.0030675 k( 250) = ( 0.2500000 0.1425392 1.0094773), wk = 0.0030675 k( 251) = ( 0.2647059 0.1509238 0.9998256), wk = 0.0030675 k( 252) = ( 0.2794118 0.1593085 0.9901738), wk = 0.0030675 k( 253) = ( 0.2941177 0.1676932 0.9805221), wk = 0.0030675 k( 254) = ( 0.3088235 0.1760778 0.9708703), wk = 0.0030675 k( 255) = ( 0.3235294 0.1844625 0.9612186), wk = 0.0030675 k( 256) = ( 0.3382353 0.1928471 0.9515668), wk = 0.0030675 k( 257) = ( 0.3529412 0.2012318 0.9419151), wk = 0.0030675 k( 258) = ( 0.3676471 0.2096164 0.9322633), wk = 0.0030675 k( 259) = ( 0.3823529 0.2180011 0.9226116), wk = 0.0030675 k( 260) = ( 0.3970588 0.2263858 0.9129598), wk = 0.0030675 k( 261) = ( 0.4117647 0.2347704 0.9033081), wk = 0.0030675 k( 262) = ( 0.4264706 0.2431551 0.8936563), wk = 0.0030675 k( 263) = ( 0.4411765 0.2515397 0.8840046), wk = 0.0030675 k( 264) = ( 0.4558823 0.2599244 0.8743528), wk = 0.0030675 k( 265) = ( 0.4705882 0.2683091 0.8647011), wk = 0.0030675 k( 266) = ( 0.4852941 0.2766937 0.8550493), wk = 0.0030675 k( 267) = ( 0.5000000 0.2850784 0.8453975), wk = 0.0030675 k( 268) = ( 0.5000000 0.2850784 0.8453975), wk = 0.0030675 k( 269) = ( 0.5000000 0.2850784 0.8252690), wk = 0.0030675 k( 270) = ( 0.5000000 0.2850784 0.8051405), wk = 0.0030675 k( 271) = ( 0.5000000 0.2850784 0.7850120), wk = 0.0030675 k( 272) = ( 0.5000000 0.2850784 0.7648835), wk = 0.0030675 k( 273) = ( 0.5000000 0.2850784 0.7447550), wk = 0.0030675 k( 274) = ( 0.5000000 0.2850784 0.7246265), wk = 0.0030675 k( 275) = ( 0.5000000 0.2850784 0.7044980), wk = 0.0030675 k( 276) = ( 0.5000000 0.2850784 0.6843695), wk = 0.0030675 k( 277) = ( 0.5000000 0.2850784 0.6642409), wk = 0.0030675 k( 278) = ( 0.5000000 0.2850784 0.6441124), wk = 0.0030675 k( 279) = ( 0.5000000 0.2850784 0.6239839), wk = 0.0030675 k( 280) = ( 0.5000000 0.2850784 0.6038554), wk = 0.0030675 k( 281) = ( 0.5000000 0.2850784 0.5837269), wk = 0.0030675 k( 282) = ( 0.5000000 0.2850784 0.5635984), wk = 0.0030675 k( 283) = ( 0.5000000 0.2850784 0.5434699), wk = 0.0030675 k( 284) = ( 0.5000000 0.2850784 0.5233413), wk = 0.0030675 k( 285) = ( 0.5000000 0.2850784 0.5032128), wk = 0.0030675 k( 286) = ( 0.5000000 0.2850784 0.4830843), wk = 0.0030675 k( 287) = ( 0.5000000 0.2850784 0.4629558), wk = 0.0030675 k( 288) = ( 0.5000000 0.2850784 0.4428273), wk = 0.0030675 k( 289) = ( 0.5000000 0.2850784 0.4226988), wk = 0.0030675 k( 290) = ( 0.5000000 0.2850784 0.4025703), wk = 0.0030675 k( 291) = ( 0.5000000 0.2850784 0.3824417), wk = 0.0030675 k( 292) = ( 0.5000000 0.2850784 0.3623132), wk = 0.0030675 k( 293) = ( 0.5000000 0.2850784 0.3421847), wk = 0.0030675 k( 294) = ( 0.5000000 0.2850784 0.3220562), wk = 0.0030675 k( 295) = ( 0.5000000 0.2850784 0.3019277), wk = 0.0030675 k( 296) = ( 0.5000000 0.2850784 0.2817992), wk = 0.0030675 k( 297) = ( 0.5000000 0.2850784 0.2616707), wk = 0.0030675 k( 298) = ( 0.5000000 0.2850784 0.2415422), wk = 0.0030675 k( 299) = ( 0.5000000 0.2850784 0.2214137), wk = 0.0030675 k( 300) = ( 0.5000000 0.2850784 0.2012851), wk = 0.0030675 k( 301) = ( 0.5000000 0.2850784 0.1811566), wk = 0.0030675 k( 302) = ( 0.5000000 0.2850784 0.1610281), wk = 0.0030675 k( 303) = ( 0.5000000 0.2850784 0.1408996), wk = 0.0030675 k( 304) = ( 0.5000000 0.2850784 0.1207711), wk = 0.0030675 k( 305) = ( 0.5000000 0.2850784 0.1006426), wk = 0.0030675 k( 306) = ( 0.5000000 0.2850784 0.0805141), wk = 0.0030675 k( 307) = ( 0.5000000 0.2850784 0.0603855), wk = 0.0030675 k( 308) = ( 0.5000000 0.2850784 0.0402570), wk = 0.0030675 k( 309) = ( 0.5000000 0.2850784 0.0201285), wk = 0.0030675 k( 310) = ( 0.5000000 0.2850784 -0.0000000), wk = 0.0030675 k( 311) = ( 0.0000000 0.0000000 1.0094773), wk = 0.0030675 k( 312) = ( 0.0166667 0.0095026 1.0094773), wk = 0.0030675 k( 313) = ( 0.0333333 0.0190052 1.0094773), wk = 0.0030675 k( 314) = ( 0.0500000 0.0285078 1.0094773), wk = 0.0030675 k( 315) = ( 0.0666667 0.0380105 1.0094773), wk = 0.0030675 k( 316) = ( 0.0833333 0.0475131 1.0094773), wk = 0.0030675 k( 317) = ( 0.1000000 0.0570157 1.0094773), wk = 0.0030675 k( 318) = ( 0.1166667 0.0665183 1.0094773), wk = 0.0030675 k( 319) = ( 0.1333333 0.0760209 1.0094773), wk = 0.0030675 k( 320) = ( 0.1500000 0.0855235 1.0094773), wk = 0.0030675 k( 321) = ( 0.1666667 0.0950261 1.0094773), wk = 0.0030675 k( 322) = ( 0.1833333 0.1045287 1.0094773), wk = 0.0030675 k( 323) = ( 0.2000000 0.1140313 1.0094773), wk = 0.0030675 k( 324) = ( 0.2166667 0.1235340 1.0094773), wk = 0.0030675 k( 325) = ( 0.2333333 0.1330366 1.0094773), wk = 0.0030675 k( 326) = ( 0.2500000 0.1425392 1.0094773), wk = 0.0030675 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 2) = ( 0.0000000 0.0000000 0.0100000), wk = 0.0030675 k( 3) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0030675 k( 4) = ( 0.0000000 0.0000000 0.0300000), wk = 0.0030675 k( 5) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0030675 k( 6) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0030675 k( 7) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0030675 k( 8) = ( 0.0000000 0.0000000 0.0700000), wk = 0.0030675 k( 9) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0030675 k( 10) = ( 0.0000000 0.0000000 0.0900000), wk = 0.0030675 k( 11) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0030675 k( 12) = ( 0.0000000 0.0000000 0.1100000), wk = 0.0030675 k( 13) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0030675 k( 14) = ( 0.0000000 0.0000000 0.1300000), wk = 0.0030675 k( 15) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0030675 k( 16) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0030675 k( 17) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0030675 k( 18) = ( 0.0000000 0.0000000 0.1700000), wk = 0.0030675 k( 19) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0030675 k( 20) = ( 0.0000000 0.0000000 0.1900000), wk = 0.0030675 k( 21) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0030675 k( 22) = ( 0.0000000 0.0000000 0.2100000), wk = 0.0030675 k( 23) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0030675 k( 24) = ( 0.0000000 0.0000000 0.2300000), wk = 0.0030675 k( 25) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0030675 k( 26) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030675 k( 27) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0030675 k( 28) = ( 0.0000000 0.0000000 0.2700000), wk = 0.0030675 k( 29) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0030675 k( 30) = ( 0.0000000 0.0000000 0.2900000), wk = 0.0030675 k( 31) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0030675 k( 32) = ( 0.0000000 0.0000000 0.3100000), wk = 0.0030675 k( 33) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0030675 k( 34) = ( 0.0000000 0.0000000 0.3300000), wk = 0.0030675 k( 35) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0030675 k( 36) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0030675 k( 37) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0030675 k( 38) = ( 0.0000000 0.0000000 0.3700000), wk = 0.0030675 k( 39) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0030675 k( 40) = ( 0.0000000 0.0000000 0.3900000), wk = 0.0030675 k( 41) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0030675 k( 42) = ( 0.0000000 0.0000000 0.4100000), wk = 0.0030675 k( 43) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0030675 k( 44) = ( 0.0000000 0.0000000 0.4300000), wk = 0.0030675 k( 45) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0030675 k( 46) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0030675 k( 47) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0030675 k( 48) = ( 0.0000000 0.0000000 0.4700000), wk = 0.0030675 k( 49) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0030675 k( 50) = ( 0.0000000 0.0000000 0.4900000), wk = 0.0030675 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030675 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030675 k( 53) = ( -0.0090300 0.0090300 0.5000000), wk = 0.0030675 k( 54) = ( -0.0180599 0.0180599 0.5000000), wk = 0.0030675 k( 55) = ( -0.0270899 0.0270899 0.5000000), wk = 0.0030675 k( 56) = ( -0.0361199 0.0361199 0.5000000), wk = 0.0030675 k( 57) = ( -0.0451498 0.0451498 0.5000000), wk = 0.0030675 k( 58) = ( -0.0541798 0.0541798 0.5000000), wk = 0.0030675 k( 59) = ( -0.0632097 0.0632097 0.5000000), wk = 0.0030675 k( 60) = ( -0.0722397 0.0722397 0.5000000), wk = 0.0030675 k( 61) = ( -0.0812697 0.0812697 0.5000000), wk = 0.0030675 k( 62) = ( -0.0812697 0.0812697 0.5000000), wk = 0.0030675 k( 63) = ( -0.0882485 0.0882485 0.4930212), wk = 0.0030675 k( 64) = ( -0.0952274 0.0952273 0.4860423), wk = 0.0030675 k( 65) = ( -0.1022062 0.1022062 0.4790635), wk = 0.0030675 k( 66) = ( -0.1091850 0.1091850 0.4720846), wk = 0.0030675 k( 67) = ( -0.1161639 0.1161639 0.4651058), wk = 0.0030675 k( 68) = ( -0.1231427 0.1231427 0.4581270), wk = 0.0030675 k( 69) = ( -0.1301216 0.1301215 0.4511481), wk = 0.0030675 k( 70) = ( -0.1371004 0.1371004 0.4441693), wk = 0.0030675 k( 71) = ( -0.1440792 0.1440792 0.4371905), wk = 0.0030675 k( 72) = ( -0.1510581 0.1510581 0.4302116), wk = 0.0030675 k( 73) = ( -0.1580369 0.1580369 0.4232328), wk = 0.0030675 k( 74) = ( -0.1650157 0.1650157 0.4162539), wk = 0.0030675 k( 75) = ( -0.1719946 0.1719946 0.4092751), wk = 0.0030675 k( 76) = ( -0.1789734 0.1789734 0.4022963), wk = 0.0030675 k( 77) = ( -0.1859523 0.1859523 0.3953174), wk = 0.0030675 k( 78) = ( -0.1929311 0.1929311 0.3883386), wk = 0.0030675 k( 79) = ( -0.1999099 0.1999099 0.3813597), wk = 0.0030675 k( 80) = ( -0.2068888 0.2068888 0.3743809), wk = 0.0030675 k( 81) = ( -0.2138676 0.2138676 0.3674021), wk = 0.0030675 k( 82) = ( -0.2208464 0.2208464 0.3604232), wk = 0.0030675 k( 83) = ( -0.2278253 0.2278253 0.3534444), wk = 0.0030675 k( 84) = ( -0.2348041 0.2348041 0.3464656), wk = 0.0030675 k( 85) = ( -0.2417830 0.2417830 0.3394867), wk = 0.0030675 k( 86) = ( -0.2487618 0.2487618 0.3325079), wk = 0.0030675 k( 87) = ( -0.2557407 0.2557407 0.3255290), wk = 0.0030675 k( 88) = ( -0.2627195 0.2627195 0.3185502), wk = 0.0030675 k( 89) = ( -0.2696983 0.2696983 0.3115714), wk = 0.0030675 k( 90) = ( -0.2766772 0.2766772 0.3045925), wk = 0.0030675 k( 91) = ( -0.2836560 0.2836560 0.2976137), wk = 0.0030675 k( 92) = ( -0.2906348 0.2906348 0.2906348), wk = 0.0030675 k( 93) = ( -0.2906348 0.2906348 0.2906348), wk = 0.0030675 k( 94) = ( -0.2835462 0.2835462 0.2835462), wk = 0.0030675 k( 95) = ( -0.2764575 0.2764575 0.2764575), wk = 0.0030675 k( 96) = ( -0.2693689 0.2693689 0.2693689), wk = 0.0030675 k( 97) = ( -0.2622802 0.2622802 0.2622802), wk = 0.0030675 k( 98) = ( -0.2551916 0.2551916 0.2551916), wk = 0.0030675 k( 99) = ( -0.2481029 0.2481029 0.2481029), wk = 0.0030675 k( 100) = ( -0.2410143 0.2410143 0.2410143), wk = 0.0030675 k( 101) = ( -0.2339256 0.2339256 0.2339256), wk = 0.0030675 k( 102) = ( -0.2268370 0.2268369 0.2268369), wk = 0.0030675 k( 103) = ( -0.2197483 0.2197483 0.2197483), wk = 0.0030675 k( 104) = ( -0.2126596 0.2126596 0.2126596), wk = 0.0030675 k( 105) = ( -0.2055710 0.2055710 0.2055710), wk = 0.0030675 k( 106) = ( -0.1984823 0.1984823 0.1984823), wk = 0.0030675 k( 107) = ( -0.1913937 0.1913937 0.1913937), wk = 0.0030675 k( 108) = ( -0.1843050 0.1843050 0.1843050), wk = 0.0030675 k( 109) = ( -0.1772164 0.1772164 0.1772164), wk = 0.0030675 k( 110) = ( -0.1701277 0.1701277 0.1701277), wk = 0.0030675 k( 111) = ( -0.1630391 0.1630391 0.1630391), wk = 0.0030675 k( 112) = ( -0.1559504 0.1559504 0.1559504), wk = 0.0030675 k( 113) = ( -0.1488617 0.1488617 0.1488617), wk = 0.0030675 k( 114) = ( -0.1417731 0.1417731 0.1417731), wk = 0.0030675 k( 115) = ( -0.1346844 0.1346844 0.1346844), wk = 0.0030675 k( 116) = ( -0.1275958 0.1275958 0.1275958), wk = 0.0030675 k( 117) = ( -0.1205071 0.1205071 0.1205071), wk = 0.0030675 k( 118) = ( -0.1134185 0.1134185 0.1134185), wk = 0.0030675 k( 119) = ( -0.1063298 0.1063298 0.1063298), wk = 0.0030675 k( 120) = ( -0.0992412 0.0992412 0.0992412), wk = 0.0030675 k( 121) = ( -0.0921525 0.0921525 0.0921525), wk = 0.0030675 k( 122) = ( -0.0850639 0.0850639 0.0850639), wk = 0.0030675 k( 123) = ( -0.0779752 0.0779752 0.0779752), wk = 0.0030675 k( 124) = ( -0.0708866 0.0708865 0.0708866), wk = 0.0030675 k( 125) = ( -0.0637979 0.0637979 0.0637979), wk = 0.0030675 k( 126) = ( -0.0567092 0.0567092 0.0567092), wk = 0.0030675 k( 127) = ( -0.0496206 0.0496206 0.0496206), wk = 0.0030675 k( 128) = ( -0.0425319 0.0425319 0.0425319), wk = 0.0030675 k( 129) = ( -0.0354433 0.0354433 0.0354433), wk = 0.0030675 k( 130) = ( -0.0283546 0.0283546 0.0283546), wk = 0.0030675 k( 131) = ( -0.0212660 0.0212660 0.0212660), wk = 0.0030675 k( 132) = ( -0.0141773 0.0141773 0.0141773), wk = 0.0030675 k( 133) = ( -0.0070887 0.0070887 0.0070887), wk = 0.0030675 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 136) = ( 0.0172414 0.0172414 -0.0172414), wk = 0.0030675 k( 137) = ( 0.0344828 0.0344828 -0.0344828), wk = 0.0030675 k( 138) = ( 0.0517241 0.0517241 -0.0517241), wk = 0.0030675 k( 139) = ( 0.0689655 0.0689655 -0.0689655), wk = 0.0030675 k( 140) = ( 0.0862069 0.0862069 -0.0862069), wk = 0.0030675 k( 141) = ( 0.1034483 0.1034483 -0.1034483), wk = 0.0030675 k( 142) = ( 0.1206897 0.1206897 -0.1206897), wk = 0.0030675 k( 143) = ( 0.1379310 0.1379310 -0.1379310), wk = 0.0030675 k( 144) = ( 0.1551724 0.1551724 -0.1551724), wk = 0.0030675 k( 145) = ( 0.1724138 0.1724138 -0.1724138), wk = 0.0030675 k( 146) = ( 0.1896552 0.1896552 -0.1896552), wk = 0.0030675 k( 147) = ( 0.2068966 0.2068966 -0.2068966), wk = 0.0030675 k( 148) = ( 0.2241379 0.2241379 -0.2241379), wk = 0.0030675 k( 149) = ( 0.2413793 0.2413793 -0.2413793), wk = 0.0030675 k( 150) = ( 0.2586207 0.2586207 -0.2586207), wk = 0.0030675 k( 151) = ( 0.2758621 0.2758621 -0.2758621), wk = 0.0030675 k( 152) = ( 0.2931034 0.2931034 -0.2931034), wk = 0.0030675 k( 153) = ( 0.3103448 0.3103448 -0.3103448), wk = 0.0030675 k( 154) = ( 0.3275862 0.3275862 -0.3275862), wk = 0.0030675 k( 155) = ( 0.3448276 0.3448276 -0.3448276), wk = 0.0030675 k( 156) = ( 0.3620690 0.3620690 -0.3620690), wk = 0.0030675 k( 157) = ( 0.3793103 0.3793103 -0.3793103), wk = 0.0030675 k( 158) = ( 0.3965517 0.3965517 -0.3965517), wk = 0.0030675 k( 159) = ( 0.4137931 0.4137931 -0.4137931), wk = 0.0030675 k( 160) = ( 0.4310345 0.4310345 -0.4310345), wk = 0.0030675 k( 161) = ( 0.4482759 0.4482759 -0.4482759), wk = 0.0030675 k( 162) = ( 0.4655172 0.4655172 -0.4655172), wk = 0.0030675 k( 163) = ( 0.4827586 0.4827586 -0.4827586), wk = 0.0030675 k( 164) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030675 k( 165) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030675 k( 166) = ( 0.4930212 0.5069788 -0.4930212), wk = 0.0030675 k( 167) = ( 0.4860423 0.5139577 -0.4860423), wk = 0.0030675 k( 168) = ( 0.4790635 0.5209365 -0.4790635), wk = 0.0030675 k( 169) = ( 0.4720846 0.5279154 -0.4720847), wk = 0.0030675 k( 170) = ( 0.4651058 0.5348942 -0.4651058), wk = 0.0030675 k( 171) = ( 0.4581270 0.5418730 -0.4581270), wk = 0.0030675 k( 172) = ( 0.4511481 0.5488519 -0.4511481), wk = 0.0030675 k( 173) = ( 0.4441693 0.5558307 -0.4441693), wk = 0.0030675 k( 174) = ( 0.4371905 0.5628095 -0.4371904), wk = 0.0030675 k( 175) = ( 0.4302116 0.5697884 -0.4302116), wk = 0.0030675 k( 176) = ( 0.4232328 0.5767672 -0.4232328), wk = 0.0030675 k( 177) = ( 0.4162539 0.5837461 -0.4162539), wk = 0.0030675 k( 178) = ( 0.4092751 0.5907249 -0.4092751), wk = 0.0030675 k( 179) = ( 0.4022963 0.5977037 -0.4022963), wk = 0.0030675 k( 180) = ( 0.3953174 0.6046826 -0.3953174), wk = 0.0030675 k( 181) = ( 0.3883386 0.6116614 -0.3883386), wk = 0.0030675 k( 182) = ( 0.3813597 0.6186403 -0.3813597), wk = 0.0030675 k( 183) = ( 0.3743809 0.6256191 -0.3743809), wk = 0.0030675 k( 184) = ( 0.3674021 0.6325979 -0.3674021), wk = 0.0030675 k( 185) = ( 0.3604232 0.6395768 -0.3604232), wk = 0.0030675 k( 186) = ( 0.3534444 0.6465556 -0.3534444), wk = 0.0030675 k( 187) = ( 0.3464656 0.6535344 -0.3464656), wk = 0.0030675 k( 188) = ( 0.3394867 0.6605133 -0.3394867), wk = 0.0030675 k( 189) = ( 0.3325079 0.6674921 -0.3325079), wk = 0.0030675 k( 190) = ( 0.3255290 0.6744710 -0.3255290), wk = 0.0030675 k( 191) = ( 0.3185502 0.6814498 -0.3185502), wk = 0.0030675 k( 192) = ( 0.3115714 0.6884287 -0.3115714), wk = 0.0030675 k( 193) = ( 0.3045925 0.6954075 -0.3045925), wk = 0.0030675 k( 194) = ( 0.2976137 0.7023863 -0.2976137), wk = 0.0030675 k( 195) = ( 0.2906348 0.7093652 -0.2906348), wk = 0.0030675 k( 196) = ( 0.2906348 0.7093652 -0.2906348), wk = 0.0030675 k( 197) = ( 0.2724702 0.6962798 -0.2724702), wk = 0.0030675 k( 198) = ( 0.2543055 0.6831945 -0.2543055), wk = 0.0030675 k( 199) = ( 0.2361408 0.6701092 -0.2361408), wk = 0.0030675 k( 200) = ( 0.2179761 0.6570239 -0.2179761), wk = 0.0030675 k( 201) = ( 0.1998115 0.6439385 -0.1998115), wk = 0.0030675 k( 202) = ( 0.1816468 0.6308532 -0.1816468), wk = 0.0030675 k( 203) = ( 0.1634821 0.6177679 -0.1634821), wk = 0.0030675 k( 204) = ( 0.1453174 0.6046826 -0.1453174), wk = 0.0030675 k( 205) = ( 0.1271527 0.5915973 -0.1271527), wk = 0.0030675 k( 206) = ( 0.1089881 0.5785119 -0.1089881), wk = 0.0030675 k( 207) = ( 0.0908234 0.5654266 -0.0908234), wk = 0.0030675 k( 208) = ( 0.0726587 0.5523413 -0.0726587), wk = 0.0030675 k( 209) = ( 0.0544940 0.5392560 -0.0544940), wk = 0.0030675 k( 210) = ( 0.0363294 0.5261706 -0.0363294), wk = 0.0030675 k( 211) = ( 0.0181647 0.5130853 -0.0181647), wk = 0.0030675 k( 212) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030675 k( 213) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030675 k( 214) = ( 0.0069444 0.4930556 0.0069444), wk = 0.0030675 k( 215) = ( 0.0138889 0.4861111 0.0138889), wk = 0.0030675 k( 216) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0030675 k( 217) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0030675 k( 218) = ( 0.0347222 0.4652778 0.0347222), wk = 0.0030675 k( 219) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0030675 k( 220) = ( 0.0486111 0.4513889 0.0486111), wk = 0.0030675 k( 221) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0030675 k( 222) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0030675 k( 223) = ( 0.0694444 0.4305556 0.0694444), wk = 0.0030675 k( 224) = ( 0.0763889 0.4236111 0.0763889), wk = 0.0030675 k( 225) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0030675 k( 226) = ( 0.0902778 0.4097222 0.0902778), wk = 0.0030675 k( 227) = ( 0.0972222 0.4027778 0.0972222), wk = 0.0030675 k( 228) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0030675 k( 229) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0030675 k( 230) = ( 0.1180556 0.3819444 0.1180556), wk = 0.0030675 k( 231) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030675 k( 232) = ( 0.1319444 0.3680556 0.1319444), wk = 0.0030675 k( 233) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0030675 k( 234) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0030675 k( 235) = ( 0.1527778 0.3472222 0.1527778), wk = 0.0030675 k( 236) = ( 0.1597222 0.3402778 0.1597222), wk = 0.0030675 k( 237) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0030675 k( 238) = ( 0.1736111 0.3263889 0.1736111), wk = 0.0030675 k( 239) = ( 0.1805556 0.3194444 0.1805556), wk = 0.0030675 k( 240) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0030675 k( 241) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0030675 k( 242) = ( 0.2013889 0.2986111 0.2013889), wk = 0.0030675 k( 243) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0030675 k( 244) = ( 0.2152778 0.2847222 0.2152778), wk = 0.0030675 k( 245) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0030675 k( 246) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0030675 k( 247) = ( 0.2361111 0.2638889 0.2361111), wk = 0.0030675 k( 248) = ( 0.2430556 0.2569444 0.2430556), wk = 0.0030675 k( 249) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030675 k( 250) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030675 k( 251) = ( 0.2647059 0.2647059 0.2305136), wk = 0.0030675 k( 252) = ( 0.2794118 0.2794118 0.2110271), wk = 0.0030675 k( 253) = ( 0.2941177 0.2941177 0.1915407), wk = 0.0030675 k( 254) = ( 0.3088235 0.3088235 0.1720542), wk = 0.0030675 k( 255) = ( 0.3235294 0.3235294 0.1525677), wk = 0.0030675 k( 256) = ( 0.3382353 0.3382353 0.1330813), wk = 0.0030675 k( 257) = ( 0.3529412 0.3529412 0.1135948), wk = 0.0030675 k( 258) = ( 0.3676471 0.3676471 0.0941084), wk = 0.0030675 k( 259) = ( 0.3823529 0.3823529 0.0746219), wk = 0.0030675 k( 260) = ( 0.3970588 0.3970588 0.0551355), wk = 0.0030675 k( 261) = ( 0.4117647 0.4117647 0.0356490), wk = 0.0030675 k( 262) = ( 0.4264706 0.4264706 0.0161626), wk = 0.0030675 k( 263) = ( 0.4411765 0.4411765 -0.0033239), wk = 0.0030675 k( 264) = ( 0.4558823 0.4558823 -0.0228103), wk = 0.0030675 k( 265) = ( 0.4705882 0.4705882 -0.0422968), wk = 0.0030675 k( 266) = ( 0.4852941 0.4852941 -0.0617832), wk = 0.0030675 k( 267) = ( 0.5000000 0.5000000 -0.0812697), wk = 0.0030675 k( 268) = ( 0.5000000 0.5000000 -0.0812697), wk = 0.0030675 k( 269) = ( 0.5000000 0.5000000 -0.0912395), wk = 0.0030675 k( 270) = ( 0.5000000 0.5000000 -0.1012092), wk = 0.0030675 k( 271) = ( 0.5000000 0.5000000 -0.1111790), wk = 0.0030675 k( 272) = ( 0.5000000 0.5000000 -0.1211488), wk = 0.0030675 k( 273) = ( 0.5000000 0.5000000 -0.1311185), wk = 0.0030675 k( 274) = ( 0.5000000 0.5000000 -0.1410883), wk = 0.0030675 k( 275) = ( 0.5000000 0.5000000 -0.1510581), wk = 0.0030675 k( 276) = ( 0.5000000 0.5000000 -0.1610278), wk = 0.0030675 k( 277) = ( 0.5000000 0.5000000 -0.1709976), wk = 0.0030675 k( 278) = ( 0.5000000 0.5000000 -0.1809674), wk = 0.0030675 k( 279) = ( 0.5000000 0.5000000 -0.1909371), wk = 0.0030675 k( 280) = ( 0.5000000 0.5000000 -0.2009069), wk = 0.0030675 k( 281) = ( 0.5000000 0.5000000 -0.2108767), wk = 0.0030675 k( 282) = ( 0.5000000 0.5000000 -0.2208465), wk = 0.0030675 k( 283) = ( 0.5000000 0.5000000 -0.2308162), wk = 0.0030675 k( 284) = ( 0.5000000 0.5000000 -0.2407860), wk = 0.0030675 k( 285) = ( 0.5000000 0.5000000 -0.2507558), wk = 0.0030675 k( 286) = ( 0.5000000 0.5000000 -0.2607255), wk = 0.0030675 k( 287) = ( 0.5000000 0.5000000 -0.2706953), wk = 0.0030675 k( 288) = ( 0.5000000 0.5000000 -0.2806651), wk = 0.0030675 k( 289) = ( 0.5000000 0.5000000 -0.2906348), wk = 0.0030675 k( 290) = ( 0.5000000 0.5000000 -0.3006046), wk = 0.0030675 k( 291) = ( 0.5000000 0.5000000 -0.3105744), wk = 0.0030675 k( 292) = ( 0.5000000 0.5000000 -0.3205442), wk = 0.0030675 k( 293) = ( 0.5000000 0.5000000 -0.3305139), wk = 0.0030675 k( 294) = ( 0.5000000 0.5000000 -0.3404837), wk = 0.0030675 k( 295) = ( 0.5000000 0.5000000 -0.3504535), wk = 0.0030675 k( 296) = ( 0.5000000 0.5000000 -0.3604232), wk = 0.0030675 k( 297) = ( 0.5000000 0.5000000 -0.3703930), wk = 0.0030675 k( 298) = ( 0.5000000 0.5000000 -0.3803628), wk = 0.0030675 k( 299) = ( 0.5000000 0.5000000 -0.3903325), wk = 0.0030675 k( 300) = ( 0.5000000 0.5000000 -0.4003023), wk = 0.0030675 k( 301) = ( 0.5000000 0.5000000 -0.4102721), wk = 0.0030675 k( 302) = ( 0.5000000 0.5000000 -0.4202418), wk = 0.0030675 k( 303) = ( 0.5000000 0.5000000 -0.4302116), wk = 0.0030675 k( 304) = ( 0.5000000 0.5000000 -0.4401814), wk = 0.0030675 k( 305) = ( 0.5000000 0.5000000 -0.4501512), wk = 0.0030675 k( 306) = ( 0.5000000 0.5000000 -0.4601209), wk = 0.0030675 k( 307) = ( 0.5000000 0.5000000 -0.4700907), wk = 0.0030675 k( 308) = ( 0.5000000 0.5000000 -0.4800605), wk = 0.0030675 k( 309) = ( 0.5000000 0.5000000 -0.4900302), wk = 0.0030675 k( 310) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030675 k( 311) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030675 k( 312) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0030675 k( 313) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0030675 k( 314) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0030675 k( 315) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0030675 k( 316) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0030675 k( 317) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0030675 k( 318) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0030675 k( 319) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0030675 k( 320) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0030675 k( 321) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0030675 k( 322) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0030675 k( 323) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0030675 k( 324) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0030675 k( 325) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0030675 k( 326) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030675 Dense grid: 53545 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 25387 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 180, 30) NL pseudopotentials 0.23 Mb ( 90, 170) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1488) G-vector shells 0.01 Mb ( 703) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 180, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.16 Mb ( 170, 2, 30) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./SrAl4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.2 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.8 secs Computing kpt #: 10 total cpu time spent up to now is 6.1 secs Computing kpt #: 11 total cpu time spent up to now is 6.5 secs Computing kpt #: 12 total cpu time spent up to now is 6.9 secs Computing kpt #: 13 total cpu time spent up to now is 7.3 secs Computing kpt #: 14 total cpu time spent up to now is 7.6 secs Computing kpt #: 15 total cpu time spent up to now is 8.0 secs Computing kpt #: 16 total cpu time spent up to now is 8.3 secs Computing kpt #: 17 total cpu time spent up to now is 8.6 secs Computing kpt #: 18 total cpu time spent up to now is 9.0 secs Computing kpt #: 19 total cpu time spent up to now is 9.3 secs Computing kpt #: 20 total cpu time spent up to now is 9.6 secs Computing kpt #: 21 total cpu time spent up to now is 9.9 secs Computing kpt #: 22 total cpu time spent up to now is 10.2 secs Computing kpt #: 23 total cpu time spent up to now is 10.6 secs Computing kpt #: 24 total cpu time spent up to now is 11.0 secs Computing kpt #: 25 total cpu time spent up to now is 11.5 secs Computing kpt #: 26 total cpu time spent up to now is 12.0 secs Computing kpt #: 27 total cpu time spent up to now is 12.6 secs Computing kpt #: 28 total cpu time spent up to now is 13.0 secs Computing kpt #: 29 total cpu time spent up to now is 13.5 secs Computing kpt #: 30 total cpu time spent up to now is 14.0 secs Computing kpt #: 31 total cpu time spent up to now is 14.5 secs Computing kpt #: 32 total cpu time spent up to now is 15.2 secs Computing kpt #: 33 total cpu time spent up to now is 15.7 secs Computing kpt #: 34 total cpu time spent up to now is 16.3 secs Computing kpt #: 35 total cpu time spent up to now is 17.1 secs Computing kpt #: 36 total cpu time spent up to now is 17.5 secs Computing kpt #: 37 total cpu time spent up to now is 18.0 secs Computing kpt #: 38 total cpu time spent up to now is 18.4 secs Computing kpt #: 39 total cpu time spent up to now is 18.8 secs Computing kpt #: 40 total cpu time spent up to now is 19.1 secs Computing kpt #: 41 total cpu time spent up to now is 19.5 secs Computing kpt #: 42 total cpu time spent up to now is 19.8 secs Computing kpt #: 43 total cpu time spent up to now is 20.1 secs Computing kpt #: 44 total cpu time spent up to now is 20.5 secs Computing kpt #: 45 total cpu time spent up to now is 20.8 secs Computing kpt #: 46 total cpu time spent up to now is 21.2 secs Computing kpt #: 47 total cpu time spent up to now is 21.6 secs Computing kpt #: 48 total cpu time spent up to now is 22.0 secs Computing kpt #: 49 total cpu time spent up to now is 22.4 secs Computing kpt #: 50 total cpu time spent up to now is 22.7 secs Computing kpt #: 51 total cpu time spent up to now is 23.1 secs Computing kpt #: 52 total cpu time spent up to now is 23.5 secs Computing kpt #: 53 total cpu time spent up to now is 23.8 secs Computing kpt #: 54 total cpu time spent up to now is 24.2 secs Computing kpt #: 55 total cpu time spent up to now is 24.6 secs Computing kpt #: 56 total cpu time spent up to now is 25.0 secs Computing kpt #: 57 total cpu time spent up to now is 25.4 secs Computing kpt #: 58 total cpu time spent up to now is 25.8 secs Computing kpt #: 59 total cpu time spent up to now is 26.3 secs Computing kpt #: 60 total cpu time spent up to now is 26.8 secs Computing kpt #: 61 total cpu time spent up to now is 27.3 secs Computing kpt #: 62 total cpu time spent up to now is 27.8 secs Computing kpt #: 63 total cpu time spent up to now is 28.3 secs Computing kpt #: 64 total cpu time spent up to now is 28.9 secs Computing kpt #: 65 total cpu time spent up to now is 29.4 secs Computing kpt #: 66 total cpu time spent up to now is 29.9 secs Computing kpt #: 67 total cpu time spent up to now is 30.4 secs Computing kpt #: 68 total cpu time spent up to now is 30.9 secs Computing kpt #: 69 total cpu time spent up to now is 31.4 secs Computing kpt #: 70 total cpu time spent up to now is 31.8 secs Computing kpt #: 71 total cpu time spent up to now is 32.2 secs Computing kpt #: 72 total cpu time spent up to now is 32.6 secs Computing kpt #: 73 total cpu time spent up to now is 33.0 secs Computing kpt #: 74 total cpu time spent up to now is 33.3 secs Computing kpt #: 75 total cpu time spent up to now is 33.7 secs Computing kpt #: 76 total cpu time spent up to now is 34.1 secs Computing kpt #: 77 total cpu time spent up to now is 34.6 secs Computing kpt #: 78 total cpu time spent up to now is 35.0 secs Computing kpt #: 79 total cpu time spent up to now is 35.4 secs Computing kpt #: 80 total cpu time spent up to now is 35.9 secs Computing kpt #: 81 total cpu time spent up to now is 36.3 secs Computing kpt #: 82 total cpu time spent up to now is 36.8 secs Computing kpt #: 83 total cpu time spent up to now is 37.3 secs Computing kpt #: 84 total cpu time spent up to now is 37.8 secs Computing kpt #: 85 total cpu time spent up to now is 38.2 secs Computing kpt #: 86 total cpu time spent up to now is 38.6 secs Computing kpt #: 87 total cpu time spent up to now is 39.1 secs Computing kpt #: 88 total cpu time spent up to now is 39.5 secs Computing kpt #: 89 total cpu time spent up to now is 40.0 secs Computing kpt #: 90 total cpu time spent up to now is 40.4 secs Computing kpt #: 91 total cpu time spent up to now is 40.8 secs Computing kpt #: 92 total cpu time spent up to now is 41.1 secs Computing kpt #: 93 total cpu time spent up to now is 41.5 secs Computing kpt #: 94 total cpu time spent up to now is 41.8 secs Computing kpt #: 95 total cpu time spent up to now is 42.1 secs Computing kpt #: 96 total cpu time spent up to now is 42.4 secs Computing kpt #: 97 total cpu time spent up to now is 42.9 secs Computing kpt #: 98 total cpu time spent up to now is 43.2 secs Computing kpt #: 99 total cpu time spent up to now is 43.5 secs Computing kpt #: 100 total cpu time spent up to now is 43.8 secs Computing kpt #: 101 total cpu time spent up to now is 44.1 secs Computing kpt #: 102 total cpu time spent up to now is 44.4 secs Computing kpt #: 103 total cpu time spent up to now is 44.8 secs Computing kpt #: 104 total cpu time spent up to now is 45.1 secs Computing kpt #: 105 total cpu time spent up to now is 45.5 secs Computing kpt #: 106 total cpu time spent up to now is 45.9 secs Computing kpt #: 107 total cpu time spent up to now is 46.3 secs Computing kpt #: 108 total cpu time spent up to now is 46.7 secs Computing kpt #: 109 total cpu time spent up to now is 47.2 secs Computing kpt #: 110 total cpu time spent up to now is 47.6 secs Computing kpt #: 111 total cpu time spent up to now is 48.0 secs Computing kpt #: 112 total cpu time spent up to now is 48.4 secs Computing kpt #: 113 total cpu time spent up to now is 48.9 secs Computing kpt #: 114 total cpu time spent up to now is 49.4 secs Computing kpt #: 115 total cpu time spent up to now is 49.8 secs Computing kpt #: 116 total cpu time spent up to now is 50.3 secs Computing kpt #: 117 total cpu time spent up to now is 50.7 secs Computing kpt #: 118 total cpu time spent up to now is 51.1 secs Computing kpt #: 119 total cpu time spent up to now is 51.6 secs Computing kpt #: 120 total cpu time spent up to now is 52.0 secs Computing kpt #: 121 total cpu time spent up to now is 52.4 secs Computing kpt #: 122 total cpu time spent up to now is 52.8 secs Computing kpt #: 123 total cpu time spent up to now is 53.3 secs Computing kpt #: 124 total cpu time spent up to now is 53.7 secs Computing kpt #: 125 total cpu time spent up to now is 54.1 secs Computing kpt #: 126 total cpu time spent up to now is 54.5 secs Computing kpt #: 127 total cpu time spent up to now is 54.9 secs Computing kpt #: 128 total cpu time spent up to now is 55.3 secs Computing kpt #: 129 total cpu time spent up to now is 55.7 secs Computing kpt #: 130 total cpu time spent up to now is 56.1 secs Computing kpt #: 131 total cpu time spent up to now is 56.5 secs Computing kpt #: 132 total cpu time spent up to now is 56.8 secs Computing kpt #: 133 total cpu time spent up to now is 57.2 secs Computing kpt #: 134 total cpu time spent up to now is 57.6 secs Computing kpt #: 135 total cpu time spent up to now is 58.0 secs Computing kpt #: 136 total cpu time spent up to now is 58.4 secs Computing kpt #: 137 total cpu time spent up to now is 58.7 secs Computing kpt #: 138 total cpu time spent up to now is 59.1 secs Computing kpt #: 139 total cpu time spent up to now is 59.6 secs Computing kpt #: 140 total cpu time spent up to now is 60.0 secs Computing kpt #: 141 total cpu time spent up to now is 60.4 secs Computing kpt #: 142 total cpu time spent up to now is 60.9 secs Computing kpt #: 143 total cpu time spent up to now is 61.4 secs Computing kpt #: 144 total cpu time spent up to now is 61.8 secs Computing kpt #: 145 total cpu time spent up to now is 62.3 secs Computing kpt #: 146 total cpu time spent up to now is 62.7 secs Computing kpt #: 147 total cpu time spent up to now is 63.2 secs Computing kpt #: 148 total cpu time spent up to now is 63.7 secs Computing kpt #: 149 total cpu time spent up to now is 64.2 secs Computing kpt #: 150 total cpu time spent up to now is 64.7 secs Computing kpt #: 151 total cpu time spent up to now is 65.3 secs Computing kpt #: 152 total cpu time spent up to now is 65.8 secs Computing kpt #: 153 total cpu time spent up to now is 66.2 secs Computing kpt #: 154 total cpu time spent up to now is 66.6 secs Computing kpt #: 155 total cpu time spent up to now is 67.0 secs Computing kpt #: 156 total cpu time spent up to now is 67.4 secs Computing kpt #: 157 total cpu time spent up to now is 67.7 secs Computing kpt #: 158 total cpu time spent up to now is 68.0 secs Computing kpt #: 159 total cpu time spent up to now is 68.4 secs Computing kpt #: 160 total cpu time spent up to now is 68.7 secs Computing kpt #: 161 total cpu time spent up to now is 69.0 secs Computing kpt #: 162 total cpu time spent up to now is 69.4 secs Computing kpt #: 163 total cpu time spent up to now is 69.7 secs Computing kpt #: 164 total cpu time spent up to now is 70.0 secs Computing kpt #: 165 total cpu time spent up to now is 70.3 secs Computing kpt #: 166 total cpu time spent up to now is 70.6 secs Computing kpt #: 167 total cpu time spent up to now is 70.9 secs Computing kpt #: 168 total cpu time spent up to now is 71.2 secs Computing kpt #: 169 total cpu time spent up to now is 71.5 secs Computing kpt #: 170 total cpu time spent up to now is 71.9 secs Computing kpt #: 171 total cpu time spent up to now is 72.3 secs Computing kpt #: 172 total cpu time spent up to now is 72.8 secs Computing kpt #: 173 total cpu time spent up to now is 73.3 secs Computing kpt #: 174 total cpu time spent up to now is 73.8 secs Computing kpt #: 175 total cpu time spent up to now is 74.2 secs Computing kpt #: 176 total cpu time spent up to now is 74.7 secs Computing kpt #: 177 total cpu time spent up to now is 75.1 secs Computing kpt #: 178 total cpu time spent up to now is 75.6 secs Computing kpt #: 179 total cpu time spent up to now is 76.0 secs Computing kpt #: 180 total cpu time spent up to now is 76.5 secs Computing kpt #: 181 total cpu time spent up to now is 76.9 secs Computing kpt #: 182 total cpu time spent up to now is 77.4 secs Computing kpt #: 183 total cpu time spent up to now is 77.8 secs Computing kpt #: 184 total cpu time spent up to now is 78.3 secs Computing kpt #: 185 total cpu time spent up to now is 78.9 secs Computing kpt #: 186 total cpu time spent up to now is 79.5 secs Computing kpt #: 187 total cpu time spent up to now is 80.1 secs Computing kpt #: 188 total cpu time spent up to now is 80.6 secs Computing kpt #: 189 total cpu time spent up to now is 81.1 secs Computing kpt #: 190 total cpu time spent up to now is 81.6 secs Computing kpt #: 191 total cpu time spent up to now is 82.0 secs Computing kpt #: 192 total cpu time spent up to now is 82.5 secs Computing kpt #: 193 total cpu time spent up to now is 82.9 secs Computing kpt #: 194 total cpu time spent up to now is 83.2 secs Computing kpt #: 195 total cpu time spent up to now is 83.6 secs Computing kpt #: 196 total cpu time spent up to now is 83.9 secs Computing kpt #: 197 total cpu time spent up to now is 84.2 secs Computing kpt #: 198 total cpu time spent up to now is 84.5 secs Computing kpt #: 199 total cpu time spent up to now is 84.9 secs Computing kpt #: 200 total cpu time spent up to now is 85.2 secs Computing kpt #: 201 total cpu time spent up to now is 85.5 secs Computing kpt #: 202 total cpu time spent up to now is 85.8 secs Computing kpt #: 203 total cpu time spent up to now is 86.2 secs Computing kpt #: 204 total cpu time spent up to now is 86.5 secs Computing kpt #: 205 total cpu time spent up to now is 86.8 secs Computing kpt #: 206 total cpu time spent up to now is 87.1 secs Computing kpt #: 207 total cpu time spent up to now is 87.4 secs Computing kpt #: 208 total cpu time spent up to now is 87.8 secs Computing kpt #: 209 total cpu time spent up to now is 88.1 secs Computing kpt #: 210 total cpu time spent up to now is 88.4 secs Computing kpt #: 211 total cpu time spent up to now is 88.7 secs Computing kpt #: 212 total cpu time spent up to now is 89.0 secs Computing kpt #: 213 total cpu time spent up to now is 89.3 secs Computing kpt #: 214 total cpu time spent up to now is 89.5 secs Computing kpt #: 215 total cpu time spent up to now is 89.8 secs Computing kpt #: 216 total cpu time spent up to now is 90.1 secs Computing kpt #: 217 total cpu time spent up to now is 90.4 secs Computing kpt #: 218 total cpu time spent up to now is 90.8 secs Computing kpt #: 219 total cpu time spent up to now is 91.1 secs Computing kpt #: 220 total cpu time spent up to now is 91.4 secs Computing kpt #: 221 total cpu time spent up to now is 91.7 secs Computing kpt #: 222 total cpu time spent up to now is 92.1 secs Computing kpt #: 223 total cpu time spent up to now is 92.5 secs Computing kpt #: 224 total cpu time spent up to now is 92.9 secs Computing kpt #: 225 total cpu time spent up to now is 93.4 secs Computing kpt #: 226 total cpu time spent up to now is 93.9 secs Computing kpt #: 227 total cpu time spent up to now is 94.3 secs Computing kpt #: 228 total cpu time spent up to now is 95.0 secs Computing kpt #: 229 total cpu time spent up to now is 95.7 secs Computing kpt #: 230 total cpu time spent up to now is 96.1 secs Computing kpt #: 231 total cpu time spent up to now is 96.5 secs Computing kpt #: 232 total cpu time spent up to now is 96.9 secs Computing kpt #: 233 total cpu time spent up to now is 97.3 secs Computing kpt #: 234 total cpu time spent up to now is 97.7 secs Computing kpt #: 235 total cpu time spent up to now is 98.0 secs Computing kpt #: 236 total cpu time spent up to now is 98.3 secs Computing kpt #: 237 total cpu time spent up to now is 98.6 secs Computing kpt #: 238 total cpu time spent up to now is 98.9 secs Computing kpt #: 239 total cpu time spent up to now is 99.2 secs Computing kpt #: 240 total cpu time spent up to now is 99.5 secs Computing kpt #: 241 total cpu time spent up to now is 99.8 secs Computing kpt #: 242 total cpu time spent up to now is 100.1 secs Computing kpt #: 243 total cpu time spent up to now is 100.4 secs Computing kpt #: 244 total cpu time spent up to now is 100.7 secs Computing kpt #: 245 total cpu time spent up to now is 101.0 secs Computing kpt #: 246 total cpu time spent up to now is 101.3 secs Computing kpt #: 247 total cpu time spent up to now is 101.6 secs Computing kpt #: 248 total cpu time spent up to now is 102.0 secs Computing kpt #: 249 total cpu time spent up to now is 102.3 secs Computing kpt #: 250 total cpu time spent up to now is 102.6 secs Computing kpt #: 251 total cpu time spent up to now is 102.9 secs Computing kpt #: 252 total cpu time spent up to now is 103.2 secs Computing kpt #: 253 total cpu time spent up to now is 103.5 secs Computing kpt #: 254 total cpu time spent up to now is 103.8 secs Computing kpt #: 255 total cpu time spent up to now is 104.1 secs Computing kpt #: 256 total cpu time spent up to now is 104.4 secs Computing kpt #: 257 total cpu time spent up to now is 104.7 secs Computing kpt #: 258 total cpu time spent up to now is 105.0 secs Computing kpt #: 259 total cpu time spent up to now is 105.3 secs Computing kpt #: 260 total cpu time spent up to now is 105.6 secs Computing kpt #: 261 total cpu time spent up to now is 105.9 secs Computing kpt #: 262 total cpu time spent up to now is 106.2 secs Computing kpt #: 263 total cpu time spent up to now is 106.5 secs Computing kpt #: 264 total cpu time spent up to now is 107.0 secs Computing kpt #: 265 total cpu time spent up to now is 107.4 secs Computing kpt #: 266 total cpu time spent up to now is 107.8 secs Computing kpt #: 267 total cpu time spent up to now is 108.3 secs Computing kpt #: 268 total cpu time spent up to now is 108.9 secs Computing kpt #: 269 total cpu time spent up to now is 109.4 secs Computing kpt #: 270 total cpu time spent up to now is 109.9 secs Computing kpt #: 271 total cpu time spent up to now is 110.4 secs Computing kpt #: 272 total cpu time spent up to now is 110.9 secs Computing kpt #: 273 total cpu time spent up to now is 111.3 secs Computing kpt #: 274 total cpu time spent up to now is 111.8 secs Computing kpt #: 275 total cpu time spent up to now is 112.4 secs Computing kpt #: 276 total cpu time spent up to now is 112.7 secs Computing kpt #: 277 total cpu time spent up to now is 113.0 secs Computing kpt #: 278 total cpu time spent up to now is 113.4 secs Computing kpt #: 279 total cpu time spent up to now is 113.7 secs Computing kpt #: 280 total cpu time spent up to now is 114.0 secs Computing kpt #: 281 total cpu time spent up to now is 114.3 secs Computing kpt #: 282 total cpu time spent up to now is 114.6 secs Computing kpt #: 283 total cpu time spent up to now is 114.9 secs Computing kpt #: 284 total cpu time spent up to now is 115.2 secs Computing kpt #: 285 total cpu time spent up to now is 115.5 secs Computing kpt #: 286 total cpu time spent up to now is 115.8 secs Computing kpt #: 287 total cpu time spent up to now is 116.1 secs Computing kpt #: 288 total cpu time spent up to now is 116.4 secs Computing kpt #: 289 total cpu time spent up to now is 116.8 secs Computing kpt #: 290 total cpu time spent up to now is 117.2 secs Computing kpt #: 291 total cpu time spent up to now is 117.6 secs Computing kpt #: 292 total cpu time spent up to now is 118.1 secs Computing kpt #: 293 total cpu time spent up to now is 118.7 secs Computing kpt #: 294 total cpu time spent up to now is 119.2 secs Computing kpt #: 295 total cpu time spent up to now is 119.7 secs Computing kpt #: 296 total cpu time spent up to now is 120.2 secs Computing kpt #: 297 total cpu time spent up to now is 120.7 secs Computing kpt #: 298 total cpu time spent up to now is 121.1 secs Computing kpt #: 299 total cpu time spent up to now is 121.6 secs Computing kpt #: 300 total cpu time spent up to now is 122.0 secs Computing kpt #: 301 total cpu time spent up to now is 122.5 secs Computing kpt #: 302 total cpu time spent up to now is 123.2 secs Computing kpt #: 303 total cpu time spent up to now is 124.1 secs Computing kpt #: 304 total cpu time spent up to now is 124.5 secs Computing kpt #: 305 total cpu time spent up to now is 124.8 secs Computing kpt #: 306 total cpu time spent up to now is 125.1 secs Computing kpt #: 307 total cpu time spent up to now is 125.4 secs Computing kpt #: 308 total cpu time spent up to now is 125.7 secs Computing kpt #: 309 total cpu time spent up to now is 126.0 secs Computing kpt #: 310 total cpu time spent up to now is 126.3 secs Computing kpt #: 311 total cpu time spent up to now is 126.7 secs Computing kpt #: 312 total cpu time spent up to now is 127.0 secs Computing kpt #: 313 total cpu time spent up to now is 127.4 secs Computing kpt #: 314 total cpu time spent up to now is 127.7 secs Computing kpt #: 315 total cpu time spent up to now is 128.0 secs Computing kpt #: 316 total cpu time spent up to now is 128.3 secs Computing kpt #: 317 total cpu time spent up to now is 128.6 secs Computing kpt #: 318 total cpu time spent up to now is 128.9 secs Computing kpt #: 319 total cpu time spent up to now is 129.2 secs Computing kpt #: 320 total cpu time spent up to now is 129.5 secs Computing kpt #: 321 total cpu time spent up to now is 129.8 secs Computing kpt #: 322 total cpu time spent up to now is 130.1 secs Computing kpt #: 323 total cpu time spent up to now is 130.4 secs Computing kpt #: 324 total cpu time spent up to now is 130.7 secs Computing kpt #: 325 total cpu time spent up to now is 131.0 secs Computing kpt #: 326 total cpu time spent up to now is 131.3 secs ethr = 4.55E-08, avg # of iterations = 27.5 total cpu time spent up to now is 131.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3141 PWs) bands (ev): -28.3219 -28.3219 -11.1509 -11.1509 -10.0405 -10.0405 -9.9837 -9.9837 -2.1782 -2.1782 2.6486 2.6486 3.0363 3.0363 4.7794 4.7794 4.7837 4.7837 5.6662 5.6662 6.8560 6.8560 7.5156 7.5156 7.5825 7.5825 7.6092 7.6092 10.2984 10.2984 k = 0.0000 0.0000 0.0202 ( 3132 PWs) bands (ev): -28.3219 -28.3219 -11.1509 -11.1509 -10.0406 -10.0406 -9.9838 -9.9838 -2.1766 -2.1766 2.6477 2.6477 3.0374 3.0374 4.7602 4.7602 4.7810 4.7810 5.6895 5.6895 6.8432 6.8432 7.5196 7.5196 7.5825 7.5825 7.6148 7.6148 10.3003 10.3003 k = 0.0000 0.0000 0.0404 ( 3128 PWs) bands (ev): -28.3219 -28.3219 -11.1510 -11.1510 -10.0406 -10.0406 -9.9841 -9.9841 -2.1720 -2.1720 2.6451 2.6451 3.0410 3.0410 4.7038 4.7038 4.7773 4.7773 5.7540 5.7540 6.8079 6.8079 7.5207 7.5207 7.5729 7.5729 7.6499 7.6499 10.3043 10.3043 k = 0.0000 0.0000 0.0606 ( 3130 PWs) bands (ev): -28.3219 -28.3219 -11.1512 -11.1512 -10.0407 -10.0407 -9.9846 -9.9846 -2.1642 -2.1642 2.6407 2.6407 3.0468 3.0468 4.6227 4.6227 4.7714 4.7714 5.8483 5.8483 6.7560 6.7560 7.4871 7.4871 7.5846 7.5846 7.7106 7.7106 10.3071 10.3071 k = 0.0000 0.0000 0.0808 ( 3130 PWs) bands (ev): -28.3218 -28.3218 -11.1515 -11.1515 -10.0408 -10.0408 -9.9853 -9.9853 -2.1534 -2.1534 2.6345 2.6345 3.0549 3.0549 4.5270 4.5270 4.7636 4.7636 5.9625 5.9625 6.6937 6.6937 7.4247 7.4247 7.6162 7.6162 7.7882 7.7882 10.3055 10.3055 k = 0.0000 0.0000 0.1009 ( 3142 PWs) bands (ev): -28.3218 -28.3218 -11.1519 -11.1519 -10.0410 -10.0410 -9.9861 -9.9861 -2.1395 -2.1395 2.6267 2.6267 3.0651 3.0651 4.4231 4.4231 4.7541 4.7541 6.0901 6.0901 6.6253 6.6253 7.3457 7.3457 7.6589 7.6589 7.8775 7.8775 10.2977 10.2977 k = 0.0000 0.0000 0.1211 ( 3142 PWs) bands (ev): -28.3217 -28.3217 -11.1523 -11.1523 -10.0412 -10.0412 -9.9872 -9.9872 -2.1225 -2.1225 2.6172 2.6172 3.0774 3.0774 4.3151 4.3151 4.7433 4.7433 6.2271 6.2271 6.5537 6.5537 7.2544 7.2544 7.7108 7.7108 7.9752 7.9752 10.2819 10.2819 k = 0.0000 0.0000 0.1413 ( 3156 PWs) bands (ev): -28.3216 -28.3216 -11.1528 -11.1528 -10.0415 -10.0415 -9.9884 -9.9884 -2.1024 -2.1024 2.6060 2.6060 3.0916 3.0916 4.2052 4.2052 4.7316 4.7316 6.3712 6.3712 6.4806 6.4806 7.1538 7.1538 7.7711 7.7711 8.0794 8.0794 10.2561 10.2561 k = 0.0000 0.0000 0.1615 ( 3152 PWs) bands (ev): -28.3215 -28.3215 -11.1534 -11.1534 -10.0417 -10.0417 -9.9898 -9.9898 -2.0794 -2.0794 2.5932 2.5932 3.1076 3.1076 4.0949 4.0949 4.7192 4.7192 6.4072 6.4072 6.5211 6.5211 7.0463 7.0463 7.8393 7.8393 8.1888 8.1888 10.2173 10.2173 k = 0.0000 0.0000 0.1817 ( 3162 PWs) bands (ev): -28.3215 -28.3215 -11.1540 -11.1540 -10.0420 -10.0420 -9.9913 -9.9913 -2.0533 -2.0533 2.5789 2.5789 3.1251 3.1251 3.9851 3.9851 4.7068 4.7068 6.3343 6.3343 6.6756 6.6756 6.9339 6.9339 7.9148 7.9148 8.3025 8.3025 10.1624 10.1624 k = 0.0000 0.0000 0.2019 ( 3168 PWs) bands (ev): -28.3213 -28.3213 -11.1548 -11.1548 -10.0423 -10.0423 -9.9930 -9.9930 -2.0241 -2.0241 2.5631 2.5631 3.1439 3.1439 3.8765 3.8765 4.6945 4.6945 6.2624 6.2624 6.8181 6.8181 6.8342 6.8342 7.9972 7.9972 8.4199 8.4199 10.0884 10.0884 k = 0.0000 0.0000 0.2221 ( 3182 PWs) bands (ev): -28.3212 -28.3212 -11.1555 -11.1555 -10.0427 -10.0427 -9.9949 -9.9949 -1.9921 -1.9921 2.5459 2.5459 3.1638 3.1638 3.7693 3.7693 4.6829 4.6829 6.1917 6.1917 6.7005 6.7005 6.9966 6.9966 8.0860 8.0860 8.5407 8.5407 9.9941 9.9941 k = 0.0000 0.0000 0.2423 ( 3192 PWs) bands (ev): -28.3211 -28.3211 -11.1564 -11.1564 -10.0431 -10.0431 -9.9969 -9.9969 -1.9570 -1.9570 2.5274 2.5274 3.1844 3.1844 3.6640 3.6640 4.6721 4.6721 6.1225 6.1225 6.5821 6.5821 7.1623 7.1623 8.1806 8.1806 8.6646 8.6646 9.8807 9.8807 k = 0.0000 0.0000 0.2625 ( 3190 PWs) bands (ev): -28.3210 -28.3210 -11.1573 -11.1573 -10.0435 -10.0435 -9.9990 -9.9990 -1.9191 -1.9191 2.5076 2.5076 3.2053 3.2053 3.5607 3.5607 4.6626 4.6626 6.0550 6.0550 6.4640 6.4640 7.3313 7.3313 8.2807 8.2807 8.7912 8.7912 9.7513 9.7513 k = 0.0000 0.0000 0.2827 ( 3178 PWs) bands (ev): -28.3208 -28.3208 -11.1582 -11.1582 -10.0439 -10.0439 -10.0012 -10.0012 -1.8782 -1.8782 2.4867 2.4867 3.2262 3.2262 3.4596 3.4596 4.6545 4.6545 5.9893 5.9893 6.3471 6.3471 7.5032 7.5032 8.3859 8.3859 8.9204 8.9204 9.6101 9.6101 k = 0.0000 0.0000 0.3028 ( 3182 PWs) bands (ev): -28.3207 -28.3207 -11.1592 -11.1592 -10.0443 -10.0443 -10.0035 -10.0035 -1.8345 -1.8345 2.4647 2.4647 3.2466 3.2466 3.3608 3.3608 4.6480 4.6480 5.9255 5.9255 6.2321 6.2321 7.6781 7.6781 8.4955 8.4955 9.0521 9.0521 9.4609 9.4609 k = 0.0000 0.0000 0.3230 ( 3194 PWs) bands (ev): -28.3205 -28.3205 -11.1602 -11.1602 -10.0448 -10.0448 -10.0059 -10.0059 -1.7880 -1.7880 2.4419 2.4419 3.2632 3.2632 3.2671 3.2671 4.6434 4.6434 5.8635 5.8635 6.1197 6.1197 7.8557 7.8557 8.6094 8.6094 9.1860 9.1860 9.3071 9.3071 k = 0.0000 0.0000 0.3432 ( 3190 PWs) bands (ev): -28.3203 -28.3203 -11.1613 -11.1613 -10.0452 -10.0452 -10.0084 -10.0084 -1.7387 -1.7387 2.4182 2.4182 3.1704 3.1704 3.2835 3.2835 4.6408 4.6408 5.8036 5.8036 6.0107 6.0107 8.0360 8.0360 8.7269 8.7269 9.1513 9.1513 9.3222 9.3222 k = 0.0000 0.0000 0.3634 ( 3190 PWs) bands (ev): -28.3202 -28.3202 -11.1624 -11.1624 -10.0457 -10.0457 -10.0109 -10.0109 -1.6866 -1.6866 2.3939 2.3939 3.0790 3.0790 3.2988 3.2988 4.6402 4.6402 5.7456 5.7456 5.9054 5.9054 8.2189 8.2189 8.8474 8.8474 8.9961 8.9961 9.4602 9.4602 k = 0.0000 0.0000 0.3836 ( 3180 PWs) bands (ev): -28.3200 -28.3200 -11.1636 -11.1636 -10.0462 -10.0462 -10.0135 -10.0135 -1.6319 -1.6319 2.3690 2.3690 2.9901 2.9901 3.3111 3.3111 4.6419 4.6419 5.6896 5.6896 5.8045 5.8045 8.4043 8.4043 8.8419 8.8419 8.9718 8.9718 9.6000 9.6000 k = 0.0000 0.0000 0.4038 ( 3178 PWs) bands (ev): -28.3198 -28.3198 -11.1647 -11.1647 -10.0467 -10.0467 -10.0162 -10.0162 -1.5744 -1.5744 2.3436 2.3436 2.9039 2.9039 3.3197 3.3197 4.6458 4.6458 5.6356 5.6356 5.7083 5.7083 8.5922 8.5922 8.6923 8.6923 9.0972 9.0972 9.7415 9.7415 k = 0.0000 0.0000 0.4240 ( 3174 PWs) bands (ev): -28.3196 -28.3196 -11.1659 -11.1659 -10.0472 -10.0472 -10.0188 -10.0188 -1.5144 -1.5144 2.3180 2.3180 2.8203 2.8203 3.3239 3.3239 4.6519 4.6519 5.5836 5.5836 5.6172 5.6172 8.5473 8.5473 8.7826 8.7826 9.2243 9.2243 9.8844 9.8844 k = 0.0000 0.0000 0.4442 ( 3174 PWs) bands (ev): -28.3194 -28.3194 -11.1671 -11.1671 -10.0476 -10.0476 -10.0215 -10.0215 -1.4517 -1.4517 2.2922 2.2922 2.7394 2.7394 3.3229 3.3229 4.6604 4.6604 5.5301 5.5301 5.5349 5.5349 8.4084 8.4084 8.9752 8.9752 9.3518 9.3518 10.0287 10.0287 k = 0.0000 0.0000 0.4644 ( 3178 PWs) bands (ev): -28.3193 -28.3193 -11.1683 -11.1683 -10.0481 -10.0481 -10.0242 -10.0242 -1.3866 -1.3866 2.2663 2.2663 2.6612 2.6612 3.3161 3.3161 4.6711 4.6711 5.4504 5.4504 5.4859 5.4859 8.2767 8.2767 9.1702 9.1702 9.4778 9.4778 10.1739 10.1739 k = 0.0000 0.0000 0.4845 ( 3178 PWs) bands (ev): -28.3191 -28.3191 -11.1695 -11.1695 -10.0486 -10.0486 -10.0269 -10.0269 -1.3189 -1.3189 2.2405 2.2405 2.5857 2.5857 3.3029 3.3029 4.6841 4.6841 5.3749 5.3749 5.4398 5.4398 8.1536 8.1536 9.3673 9.3673 9.5993 9.5993 10.3192 10.3192 k = 0.0000 0.0000 0.5047 ( 3176 PWs) bands (ev): -28.3189 -28.3189 -11.1707 -11.1707 -10.0491 -10.0491 -10.0296 -10.0296 -1.2489 -1.2489 2.2149 2.2149 2.5129 2.5129 3.2831 3.2831 4.6994 4.6994 5.3041 5.3041 5.3957 5.3957 8.0400 8.0400 9.5667 9.5667 9.7094 9.7094 10.2934 10.2934 k = 0.0000 0.0000 0.5249 ( 3180 PWs) bands (ev): -28.3187 -28.3187 -11.1719 -11.1719 -10.0495 -10.0495 -10.0322 -10.0322 -1.1765 -1.1765 2.1895 2.1895 2.4429 2.4429 3.2563 3.2563 4.7169 4.7169 5.2374 5.2374 5.3536 5.3536 7.9372 7.9372 9.7681 9.7681 9.7929 9.7929 10.2313 10.2313 k = 0.0000 0.0000 0.5451 ( 3180 PWs) bands (ev): -28.3185 -28.3185 -11.1731 -11.1731 -10.0500 -10.0500 -10.0348 -10.0348 -1.1018 -1.1018 2.1645 2.1645 2.3757 2.3757 3.2225 3.2225 4.7365 4.7365 5.1740 5.1740 5.3134 5.3134 7.8461 7.8461 9.8217 9.8217 9.9716 9.9716 10.1692 10.1692 k = 0.0000 0.0000 0.5653 ( 3176 PWs) bands (ev): -28.3183 -28.3183 -11.1742 -11.1742 -10.0504 -10.0504 -10.0374 -10.0374 -1.0248 -1.0248 2.1400 2.1400 2.3113 2.3113 3.1818 3.1818 4.7582 4.7582 5.1131 5.1131 5.2751 5.2751 7.7677 7.7677 9.7790 9.7790 10.1073 10.1073 10.1770 10.1770 k = 0.0000 0.0000 0.5855 ( 3178 PWs) bands (ev): -28.3181 -28.3181 -11.1754 -11.1754 -10.0509 -10.0509 -10.0399 -10.0399 -0.9458 -0.9458 2.1161 2.1161 2.2496 2.2496 3.1347 3.1347 4.7818 4.7818 5.0537 5.0537 5.2387 5.2387 7.7028 7.7028 9.6868 9.6868 10.0460 10.0460 10.3842 10.3842 k = 0.0000 0.0000 0.6057 ( 3186 PWs) bands (ev): -28.3179 -28.3179 -11.1765 -11.1765 -10.0513 -10.0513 -10.0423 -10.0423 -0.8646 -0.8646 2.0927 2.0927 2.1908 2.1908 3.0814 3.0814 4.8072 4.8072 4.9950 4.9950 5.2042 5.2042 7.6519 7.6519 9.5720 9.5720 9.9854 9.9854 10.5931 10.5931 k = 0.0000 0.0000 0.6259 ( 3174 PWs) bands (ev): -28.3178 -28.3178 -11.1776 -11.1776 -10.0518 -10.0518 -10.0446 -10.0446 -0.7815 -0.7815 2.0702 2.0702 2.1348 2.1348 3.0226 3.0226 4.8338 4.8338 4.9367 4.9367 5.1714 5.1714 7.6155 7.6155 9.4485 9.4485 9.9255 9.9255 10.7589 10.7589 k = 0.0000 0.0000 0.6461 ( 3174 PWs) bands (ev): -28.3176 -28.3176 -11.1787 -11.1787 -10.0522 -10.0522 -10.0468 -10.0468 -0.6964 -0.6964 2.0484 2.0484 2.0816 2.0816 2.9586 2.9586 4.8556 4.8556 4.8843 4.8843 5.1406 5.1406 7.5934 7.5934 9.3222 9.3222 9.8663 9.8663 10.8947 10.8947 k = 0.0000 0.0000 0.6663 ( 3176 PWs) bands (ev): -28.3174 -28.3174 -11.1797 -11.1797 -10.0527 -10.0527 -10.0489 -10.0489 -0.6096 -0.6096 2.0273 2.0273 2.0314 2.0314 2.8901 2.8901 4.8125 4.8125 4.8973 4.8973 5.1116 5.1116 7.5855 7.5855 9.1961 9.1961 9.8077 9.8077 11.0337 11.0337 k = 0.0000 0.0000 0.6864 ( 3176 PWs) bands (ev): -28.3173 -28.3173 -11.1807 -11.1807 -10.0535 -10.0535 -10.0506 -10.0506 -0.5211 -0.5211 1.9837 1.9837 2.0075 2.0075 2.8176 2.8176 4.7523 4.7523 4.9279 4.9279 5.0845 5.0845 7.5911 7.5911 9.0720 9.0720 9.7497 9.7497 11.1544 11.1544 k = 0.0000 0.0000 0.7066 ( 3174 PWs) bands (ev): -28.3171 -28.3171 -11.1816 -11.1816 -10.0546 -10.0546 -10.0518 -10.0518 -0.4311 -0.4311 1.9391 1.9391 1.9884 1.9884 2.7415 2.7415 4.6907 4.6907 4.9599 4.9599 5.0597 5.0597 7.6094 7.6094 8.9508 8.9508 9.6921 9.6921 11.1294 11.1294 k = 0.0000 0.0000 0.7268 ( 3174 PWs) bands (ev): -28.3169 -28.3169 -11.1825 -11.1825 -10.0561 -10.0561 -10.0525 -10.0525 -0.3398 -0.3398 1.8973 1.8973 1.9704 1.9704 2.6623 2.6623 4.6290 4.6290 4.9907 4.9907 5.0389 5.0389 7.6396 7.6396 8.8333 8.8333 9.6347 9.6347 11.1037 11.1037 k = 0.0000 0.0000 0.7470 ( 3174 PWs) bands (ev): -28.3168 -28.3168 -11.1834 -11.1834 -10.0577 -10.0577 -10.0530 -10.0530 -0.2472 -0.2472 1.8583 1.8583 1.9534 1.9534 2.5804 2.5804 4.5678 4.5678 5.0026 5.0026 5.0394 5.0394 7.6805 7.6805 8.7201 8.7201 9.5774 9.5774 11.0794 11.0794 k = 0.0000 0.0000 0.7672 ( 3166 PWs) bands (ev): -28.3167 -28.3167 -11.1842 -11.1842 -10.0593 -10.0593 -10.0534 -10.0534 -0.1537 -0.1537 1.8223 1.8223 1.9376 1.9376 2.4962 2.4962 4.5078 4.5078 4.9875 4.9875 5.0691 5.0691 7.7310 7.7310 8.6119 8.6119 9.5197 9.5197 11.0566 11.0566 k = 0.0000 0.0000 0.7874 ( 3162 PWs) bands (ev): -28.3165 -28.3165 -11.1849 -11.1849 -10.0608 -10.0608 -10.0536 -10.0536 -0.0595 -0.0595 1.7891 1.7891 1.9229 1.9229 2.4102 2.4102 4.4499 4.4499 4.9699 4.9699 5.1030 5.1030 7.7898 7.7898 8.5091 8.5091 9.4615 9.4615 11.0354 11.0354 k = 0.0000 0.0000 0.8076 ( 3158 PWs) bands (ev): -28.3164 -28.3164 -11.1856 -11.1856 -10.0622 -10.0622 -10.0539 -10.0539 0.0350 0.0350 1.7587 1.7587 1.9094 1.9094 2.3227 2.3227 4.3947 4.3947 4.9532 4.9532 5.1372 5.1372 7.8560 7.8560 8.4123 8.4123 9.4024 9.4024 11.0158 11.0158 k = 0.0000 0.0000 0.8278 ( 3162 PWs) bands (ev): -28.3163 -28.3163 -11.1862 -11.1862 -10.0635 -10.0635 -10.0541 -10.0541 0.1295 0.1295 1.7313 1.7313 1.8971 1.8971 2.2344 2.2344 4.3428 4.3428 4.9380 4.9380 5.1707 5.1707 7.9282 7.9282 8.3220 8.3220 9.3421 9.3421 10.9980 10.9980 k = 0.0000 0.0000 0.8480 ( 3162 PWs) bands (ev): -28.3162 -28.3162 -11.1868 -11.1868 -10.0647 -10.0647 -10.0543 -10.0543 0.2233 0.2233 1.7067 1.7067 1.8860 1.8860 2.1459 2.1459 4.2950 4.2950 4.9244 4.9244 5.2031 5.2031 8.0052 8.0052 8.2392 8.2392 9.2801 9.2801 10.9820 10.9820 k = 0.0000 0.0000 0.8682 ( 3162 PWs) bands (ev): -28.3161 -28.3161 -11.1873 -11.1873 -10.0657 -10.0657 -10.0545 -10.0545 0.3158 0.3158 1.6850 1.6850 1.8762 1.8762 2.0579 2.0579 4.2517 4.2517 4.9124 4.9124 5.2336 5.2336 8.0847 8.0847 8.1655 8.1655 9.2162 9.2162 10.9678 10.9678 k = 0.0000 0.0000 0.8883 ( 3150 PWs) bands (ev): -28.3161 -28.3161 -11.1877 -11.1877 -10.0667 -10.0667 -10.0546 -10.0546 0.4058 0.4058 1.6662 1.6662 1.8676 1.8676 1.9717 1.9717 4.2133 4.2133 4.9020 4.9020 5.2617 5.2617 8.0925 8.0925 8.1750 8.1750 9.1501 9.1501 10.9554 10.9554 k = 0.0000 0.0000 0.9085 ( 3152 PWs) bands (ev): -28.3160 -28.3160 -11.1881 -11.1881 -10.0674 -10.0674 -10.0547 -10.0547 0.4918 0.4918 1.6503 1.6503 1.8600 1.8600 1.8890 1.8890 4.1802 4.1802 4.8932 4.8932 5.2869 5.2869 8.0360 8.0360 8.2598 8.2598 9.0813 9.0813 10.9448 10.9448 k = 0.0000 0.0000 0.9287 ( 3152 PWs) bands (ev): -28.3160 -28.3160 -11.1884 -11.1884 -10.0681 -10.0681 -10.0548 -10.0548 0.5717 0.5717 1.6373 1.6373 1.8107 1.8107 1.8548 1.8548 4.1528 4.1528 4.8859 4.8859 5.3084 5.3084 7.9876 7.9876 8.3472 8.3472 9.0098 9.0098 10.9362 10.9362 k = 0.0000 0.0000 0.9489 ( 3148 PWs) bands (ev): -28.3159 -28.3159 -11.1886 -11.1886 -10.0686 -10.0686 -10.0549 -10.0549 0.6423 0.6423 1.6271 1.6271 1.7421 1.7421 1.8500 1.8500 4.1313 4.1313 4.8803 4.8803 5.3259 5.3259 7.9492 7.9492 8.4352 8.4352 8.9354 8.9354 10.9294 10.9294 k = 0.0000 0.0000 0.9691 ( 3142 PWs) bands (ev): -28.3159 -28.3159 -11.1888 -11.1888 -10.0689 -10.0689 -10.0549 -10.0549 0.6991 0.6991 1.6199 1.6199 1.6866 1.6866 1.8466 1.8466 4.1157 4.1157 4.8763 4.8763 5.3387 5.3387 7.9213 7.9213 8.5227 8.5227 8.8582 8.8582 10.9246 10.9246 k = 0.0000 0.0000 0.9893 ( 3140 PWs) bands (ev): -28.3159 -28.3159 -11.1889 -11.1889 -10.0691 -10.0691 -10.0550 -10.0550 0.7367 0.7367 1.6156 1.6156 1.6498 1.6498 1.8446 1.8446 4.1064 4.1064 4.8739 4.8739 5.3466 5.3466 7.9044 7.9044 8.6088 8.6088 8.7785 8.7785 10.9217 10.9217 k = 0.0000 0.0000 1.0095 ( 3144 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7500 0.7500 1.6141 1.6141 1.6368 1.6368 1.8439 1.8439 4.1033 4.1033 4.8731 4.8731 5.3492 5.3492 7.8987 7.8987 8.6819 8.6819 8.7076 8.7076 10.9207 10.9207 k = 0.0000 0.0000 1.0095 ( 3144 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7500 0.7500 1.6141 1.6141 1.6368 1.6368 1.8439 1.8439 4.1033 4.1033 4.8731 4.8731 5.3492 5.3492 7.8987 7.8987 8.6819 8.6819 8.7076 8.7076 10.9207 10.9207 k =-0.0090 0.0158 1.0095 ( 3148 PWs) bands (ev): -28.3159 -28.3159 -11.1889 -11.1889 -10.0692 -10.0692 -10.0550 -10.0550 0.7505 0.7505 1.5639 1.5639 1.6379 1.6379 1.8961 1.8961 4.0988 4.0988 4.8768 4.8768 5.3503 5.3503 7.8981 7.8981 8.6818 8.6818 8.7107 8.7107 10.9227 10.9227 k =-0.0181 0.0317 1.0095 ( 3146 PWs) bands (ev): -28.3159 -28.3159 -11.1889 -11.1889 -10.0690 -10.0690 -10.0550 -10.0550 0.7523 0.7523 1.4673 1.4673 1.6412 1.6412 1.9991 1.9991 4.0858 4.0858 4.8876 4.8876 5.3536 5.3536 7.8963 7.8963 8.6814 8.6814 8.7199 8.7199 10.9287 10.9287 k =-0.0271 0.0475 1.0095 ( 3144 PWs) bands (ev): -28.3159 -28.3159 -11.1887 -11.1887 -10.0687 -10.0687 -10.0550 -10.0550 0.7552 0.7552 1.3610 1.3610 1.6466 1.6466 2.1161 2.1161 4.0650 4.0650 4.9050 4.9050 5.3591 5.3591 7.8933 7.8933 8.6808 8.6808 8.7349 8.7349 10.9385 10.9385 k =-0.0361 0.0634 1.0095 ( 3148 PWs) bands (ev): -28.3159 -28.3159 -11.1886 -11.1886 -10.0683 -10.0683 -10.0550 -10.0550 0.7591 0.7591 1.2530 1.2530 1.6541 1.6541 2.2391 2.2391 4.0372 4.0372 4.9281 4.9281 5.3668 5.3668 7.8893 7.8893 8.6802 8.6802 8.7552 8.7552 10.9521 10.9521 k =-0.0451 0.0792 1.0095 ( 3154 PWs) bands (ev): -28.3160 -28.3160 -11.1883 -11.1883 -10.0678 -10.0678 -10.0550 -10.0550 0.7641 0.7641 1.1455 1.1455 1.6638 1.6638 2.3658 2.3658 4.0037 4.0037 4.9561 4.9561 5.3766 5.3766 7.8843 7.8843 8.6795 8.6795 8.7801 8.7801 10.9693 10.9693 k =-0.0542 0.0950 1.0095 ( 3158 PWs) bands (ev): -28.3160 -28.3160 -11.1881 -11.1881 -10.0671 -10.0671 -10.0550 -10.0550 0.7701 0.7701 1.0392 1.0392 1.6756 1.6756 2.4955 2.4955 3.9655 3.9655 4.9883 4.9883 5.3887 5.3887 7.8783 7.8783 8.6788 8.6788 8.8091 8.8091 10.9897 10.9897 k =-0.0632 0.1109 1.0095 ( 3160 PWs) bands (ev): -28.3161 -28.3161 -11.1877 -11.1877 -10.0664 -10.0664 -10.0550 -10.0550 0.7769 0.7769 0.9347 0.9347 1.6896 1.6896 2.6277 2.6277 3.9236 3.9236 5.0239 5.0239 5.4030 5.4030 7.8716 7.8716 8.6780 8.6780 8.8410 8.8410 11.0131 11.0131 k =-0.0722 0.1267 1.0095 ( 3160 PWs) bands (ev): -28.3162 -28.3162 -11.1874 -11.1874 -10.0655 -10.0655 -10.0550 -10.0550 0.7845 0.7845 0.8321 0.8321 1.7057 1.7057 2.7623 2.7623 3.8790 3.8790 5.0625 5.0625 5.4194 5.4194 7.8643 7.8643 8.6771 8.6771 8.8749 8.8749 11.0391 11.0391 k =-0.0813 0.1425 1.0095 ( 3154 PWs) bands (ev): -28.3162 -28.3162 -11.1869 -11.1869 -10.0645 -10.0645 -10.0550 -10.0550 0.7312 0.7312 0.7929 0.7929 1.7240 1.7240 2.8991 2.8991 3.8325 3.8325 5.1037 5.1037 5.4381 5.4381 7.8566 7.8566 8.6763 8.6763 8.9093 8.9093 11.0671 11.0671 k =-0.0813 0.1425 1.0095 ( 3154 PWs) bands (ev): -28.3162 -28.3162 -11.1869 -11.1869 -10.0645 -10.0645 -10.0550 -10.0550 0.7312 0.7312 0.7929 0.7929 1.7240 1.7240 2.8991 2.8991 3.8325 3.8325 5.1037 5.1037 5.4381 5.4381 7.8566 7.8566 8.6763 8.6763 8.9093 8.9093 11.0671 11.0671 k =-0.0882 0.1548 0.9954 ( 3152 PWs) bands (ev): -28.3163 -28.3163 -11.1866 -11.1866 -10.0637 -10.0637 -10.0549 -10.0549 0.6554 0.6554 0.7939 0.7939 1.7448 1.7448 3.0067 3.0067 3.7978 3.7978 5.1373 5.1373 5.4526 5.4526 7.8532 7.8532 8.6661 8.6661 8.9434 8.9434 11.0893 11.0893 k =-0.0952 0.1670 0.9813 ( 3154 PWs) bands (ev): -28.3164 -28.3164 -11.1862 -11.1862 -10.0630 -10.0630 -10.0546 -10.0546 0.5820 0.5820 0.7848 0.7848 1.7758 1.7758 3.1162 3.1162 3.7671 3.7671 5.1721 5.1721 5.4659 5.4659 7.8554 7.8554 8.6441 8.6441 8.9852 8.9852 11.1013 11.1013 k =-0.1022 0.1793 0.9672 ( 3160 PWs) bands (ev): -28.3165 -28.3165 -11.1857 -11.1857 -10.0625 -10.0625 -10.0540 -10.0540 0.5110 0.5110 0.7673 0.7673 1.8149 1.8149 3.2275 3.2275 3.7414 3.7414 5.2079 5.2079 5.4778 5.4778 7.8633 7.8633 8.6175 8.6175 9.0265 9.0265 11.0776 11.0776 k =-0.1092 0.1915 0.9531 ( 3159 PWs) bands (ev): -28.3166 -28.3166 -11.1852 -11.1852 -10.0623 -10.0623 -10.0530 -10.0530 0.4425 0.4425 0.7433 0.7433 1.8594 1.8594 3.3406 3.3406 3.7215 3.7215 5.2444 5.2444 5.4886 5.4886 7.8769 7.8769 8.5896 8.5896 9.0628 9.0628 11.0585 11.0585 k =-0.1162 0.2037 0.9390 ( 3161 PWs) bands (ev): -28.3167 -28.3167 -11.1846 -11.1846 -10.0623 -10.0623 -10.0517 -10.0517 0.3765 0.3765 0.7145 0.7145 1.9068 1.9068 3.4550 3.4550 3.7085 3.7085 5.2813 5.2813 5.4983 5.4983 7.8962 7.8962 8.5623 8.5623 9.0918 9.0918 11.0482 11.0482 k =-0.1231 0.2160 0.9249 ( 3159 PWs) bands (ev): -28.3168 -28.3168 -11.1841 -11.1841 -10.0626 -10.0626 -10.0500 -10.0500 0.3130 0.3130 0.6824 0.6824 1.9548 1.9548 3.5708 3.5708 3.7034 3.7034 5.3183 5.3183 5.5073 5.5073 7.9212 7.9212 8.5365 8.5365 9.1121 9.1121 11.0439 11.0439 k =-0.1301 0.2282 0.9108 ( 3165 PWs) bands (ev): -28.3169 -28.3169 -11.1835 -11.1835 -10.0630 -10.0630 -10.0480 -10.0480 0.2520 0.2520 0.6482 0.6482 2.0012 2.0012 3.6874 3.6874 3.7074 3.7074 5.3551 5.3551 5.5159 5.5159 7.9519 7.9519 8.5129 8.5129 9.1229 9.1229 11.0309 11.0309 k =-0.1371 0.2405 0.8968 ( 3169 PWs) bands (ev): -28.3170 -28.3170 -11.1828 -11.1828 -10.0635 -10.0635 -10.0459 -10.0459 0.1935 0.1935 0.6128 0.6128 2.0444 2.0444 3.7210 3.7210 3.8048 3.8048 5.3916 5.3916 5.5246 5.5246 7.9880 7.9880 8.4918 8.4918 9.1241 9.1241 10.9605 10.9605 k =-0.1441 0.2527 0.8827 ( 3177 PWs) bands (ev): -28.3171 -28.3171 -11.1822 -11.1822 -10.0641 -10.0641 -10.0436 -10.0436 0.1376 0.1376 0.5769 0.5769 2.0830 2.0830 3.7454 3.7454 3.9222 3.9222 5.4274 5.4274 5.5338 5.5338 8.0296 8.0296 8.4736 8.4736 9.1157 9.1157 10.8210 10.8210 k =-0.1511 0.2649 0.8686 ( 3183 PWs) bands (ev): -28.3173 -28.3173 -11.1815 -11.1815 -10.0648 -10.0648 -10.0412 -10.0412 0.0842 0.0842 0.5411 0.5411 2.1160 2.1160 3.7809 3.7809 4.0392 4.0392 5.4622 5.4622 5.5444 5.5444 8.0763 8.0763 8.4587 8.4587 9.0980 9.0980 10.6578 10.6578 k =-0.1580 0.2772 0.8545 ( 3177 PWs) bands (ev): -28.3174 -28.3174 -11.1809 -11.1809 -10.0655 -10.0655 -10.0387 -10.0387 0.0334 0.0334 0.5057 0.5057 2.1428 2.1428 3.8278 3.8278 4.1550 4.1550 5.4960 5.4960 5.5571 5.5571 8.1280 8.1280 8.4472 8.4472 9.0711 9.0711 10.4886 10.4886 k =-0.1650 0.2894 0.8404 ( 3173 PWs) bands (ev): -28.3175 -28.3175 -11.1802 -11.1802 -10.0662 -10.0662 -10.0362 -10.0362 -0.0148 -0.0148 0.4712 0.4712 2.1634 2.1634 3.8859 3.8859 4.2686 4.2686 5.5284 5.5284 5.5732 5.5732 8.1845 8.1845 8.4392 8.4392 9.0351 9.0351 10.3196 10.3196 k =-0.1720 0.3017 0.8263 ( 3178 PWs) bands (ev): -28.3176 -28.3176 -11.1796 -11.1796 -10.0669 -10.0669 -10.0336 -10.0336 -0.0605 -0.0605 0.4377 0.4377 2.1781 2.1781 3.9546 3.9546 4.3787 4.3787 5.5592 5.5592 5.5940 5.5940 8.2455 8.2455 8.4348 8.4348 8.9897 8.9897 10.1544 10.1544 k =-0.1790 0.3139 0.8122 ( 3185 PWs) bands (ev): -28.3178 -28.3178 -11.1789 -11.1789 -10.0677 -10.0677 -10.0311 -10.0311 -0.1036 -0.1036 0.4055 0.4055 2.1873 2.1873 4.0332 4.0332 4.4838 4.4838 5.5884 5.5884 5.6210 5.6210 8.3108 8.3108 8.4340 8.4340 8.9341 8.9341 9.9963 9.9963 k =-0.1860 0.3261 0.7981 ( 3189 PWs) bands (ev): -28.3179 -28.3179 -11.1783 -11.1783 -10.0684 -10.0684 -10.0285 -10.0285 -0.1441 -0.1441 0.3747 0.3747 2.1918 2.1918 4.1207 4.1207 4.5820 4.5820 5.6157 5.6157 5.6563 5.6563 8.3797 8.3797 8.4366 8.4366 8.8674 8.8674 9.8484 9.8484 k =-0.1929 0.3384 0.7840 ( 3181 PWs) bands (ev): -28.3180 -28.3180 -11.1777 -11.1777 -10.0692 -10.0692 -10.0260 -10.0260 -0.1820 -0.1820 0.3455 0.3455 2.1923 2.1923 4.2162 4.2162 4.6715 4.6715 5.6411 5.6411 5.7018 5.7018 8.4354 8.4354 8.4579 8.4579 8.7893 8.7893 9.7135 9.7135 k =-0.1999 0.3506 0.7699 ( 3181 PWs) bands (ev): -28.3181 -28.3181 -11.1771 -11.1771 -10.0699 -10.0699 -10.0236 -10.0236 -0.2174 -0.2174 0.3180 0.3180 2.1898 2.1898 4.3186 4.3186 4.7504 4.7504 5.6644 5.6644 5.7594 5.7594 8.4407 8.4407 8.5316 8.5316 8.7022 8.7022 9.5937 9.5937 k =-0.2069 0.3629 0.7559 ( 3183 PWs) bands (ev): -28.3183 -28.3183 -11.1765 -11.1765 -10.0706 -10.0706 -10.0212 -10.0212 -0.2501 -0.2501 0.2922 0.2922 2.1848 2.1848 4.4268 4.4268 4.8177 4.8177 5.6857 5.6857 5.8301 5.8301 8.4304 8.4304 8.6075 8.6075 8.6210 8.6210 9.4900 9.4900 k =-0.2139 0.3751 0.7418 ( 3179 PWs) bands (ev): -28.3184 -28.3184 -11.1760 -11.1760 -10.0712 -10.0712 -10.0190 -10.0190 -0.2802 -0.2802 0.2683 0.2683 2.1781 2.1781 4.5398 4.5398 4.8730 4.8730 5.7048 5.7048 5.9141 5.9141 8.3752 8.3752 8.5678 8.5678 8.6936 8.6936 9.4015 9.4015 k =-0.2208 0.3873 0.7277 ( 3173 PWs) bands (ev): -28.3185 -28.3185 -11.1755 -11.1755 -10.0718 -10.0718 -10.0168 -10.0168 -0.3077 -0.3077 0.2463 0.2463 2.1704 2.1704 4.6563 4.6563 4.9171 4.9171 5.7219 5.7219 6.0105 6.0105 8.2683 8.2683 8.5640 8.5640 8.7771 8.7771 9.3263 9.3263 k =-0.2278 0.3996 0.7136 ( 3178 PWs) bands (ev): -28.3186 -28.3186 -11.1751 -11.1751 -10.0724 -10.0724 -10.0148 -10.0148 -0.3326 -0.3326 0.2263 0.2263 2.1620 2.1620 4.7753 4.7753 4.9515 4.9515 5.7369 5.7369 6.1176 6.1176 8.1381 8.1381 8.5800 8.5800 8.8595 8.8595 9.2617 9.2617 k =-0.2348 0.4118 0.6995 ( 3176 PWs) bands (ev): -28.3187 -28.3187 -11.1746 -11.1746 -10.0729 -10.0729 -10.0130 -10.0130 -0.3549 -0.3549 0.2082 0.2082 2.1536 2.1536 4.8952 4.8952 4.9779 4.9779 5.7501 5.7501 6.2332 6.2332 7.9995 7.9995 8.6039 8.6039 8.9291 8.9291 9.1552 9.1552 k =-0.2418 0.4241 0.6854 ( 3176 PWs) bands (ev): -28.3187 -28.3187 -11.1743 -11.1743 -10.0734 -10.0734 -10.0114 -10.0114 -0.3745 -0.3745 0.1923 0.1923 2.1453 2.1453 4.9948 4.9948 5.0178 5.0178 5.7613 5.7613 6.3549 6.3549 7.8590 7.8590 8.6322 8.6322 8.9040 8.9040 9.1020 9.1020 k =-0.2488 0.4363 0.6713 ( 3184 PWs) bands (ev): -28.3188 -28.3188 -11.1739 -11.1739 -10.0738 -10.0738 -10.0099 -10.0099 -0.3916 -0.3916 0.1783 0.1783 2.1377 2.1377 5.0112 5.0112 5.1333 5.1333 5.7708 5.7708 6.4802 6.4802 7.7211 7.7211 8.6631 8.6631 8.7668 8.7668 9.1113 9.1113 k =-0.2557 0.4485 0.6572 ( 3188 PWs) bands (ev): -28.3189 -28.3189 -11.1737 -11.1737 -10.0742 -10.0742 -10.0086 -10.0086 -0.4060 -0.4060 0.1665 0.1665 2.1308 2.1308 5.0221 5.0221 5.2455 5.2455 5.7786 5.7786 6.6060 6.6060 7.5899 7.5899 8.6153 8.6153 8.6965 8.6965 9.0705 9.0705 k =-0.2627 0.4608 0.6431 ( 3190 PWs) bands (ev): -28.3189 -28.3189 -11.1734 -11.1734 -10.0745 -10.0745 -10.0076 -10.0076 -0.4178 -0.4178 0.1568 0.1568 2.1249 2.1249 5.0299 5.0299 5.3493 5.3493 5.7848 5.7848 6.7286 6.7286 7.4697 7.4697 8.4704 8.4704 8.7299 8.7299 9.0321 9.0321 k =-0.2697 0.4730 0.6290 ( 3196 PWs) bands (ev): -28.3190 -28.3190 -11.1732 -11.1732 -10.0747 -10.0747 -10.0068 -10.0068 -0.4270 -0.4270 0.1493 0.1493 2.1201 2.1201 5.0353 5.0353 5.4401 5.4401 5.7895 5.7895 6.8423 6.8423 7.3657 7.3657 8.3388 8.3388 8.7637 8.7637 8.9960 8.9960 k =-0.2767 0.4853 0.6150 ( 3188 PWs) bands (ev): -28.3190 -28.3190 -11.1731 -11.1731 -10.0749 -10.0749 -10.0062 -10.0062 -0.4336 -0.4336 0.1439 0.1439 2.1167 2.1167 5.0388 5.0388 5.5122 5.5122 5.7928 5.7928 6.9389 6.9389 7.2841 7.2841 8.2295 8.2295 8.7962 8.7962 8.9624 8.9624 k =-0.2837 0.4975 0.6009 ( 3188 PWs) bands (ev): -28.3190 -28.3190 -11.1730 -11.1730 -10.0750 -10.0750 -10.0058 -10.0058 -0.4375 -0.4375 0.1407 0.1407 2.1145 2.1145 5.0408 5.0408 5.5591 5.5591 5.7946 5.7946 7.0061 7.0061 7.2315 7.2315 8.1546 8.1546 8.8245 8.8245 8.9338 8.9338 k =-0.2906 0.5097 0.5868 ( 3190 PWs) bands (ev): -28.3190 -28.3190 -11.1730 -11.1730 -10.0750 -10.0750 -10.0057 -10.0057 -0.4388 -0.4388 0.1396 0.1396 2.1138 2.1138 5.0415 5.0415 5.5755 5.5755 5.7953 5.7953 7.0306 7.0306 7.2132 7.2132 8.1275 8.1275 8.8377 8.8377 8.9205 8.9205 k =-0.2906 0.5097 0.5868 ( 3190 PWs) bands (ev): -28.3190 -28.3190 -11.1730 -11.1730 -10.0750 -10.0750 -10.0057 -10.0057 -0.4388 -0.4388 0.1396 0.1396 2.1138 2.1138 5.0415 5.0415 5.5755 5.5755 5.7953 5.7953 7.0306 7.0306 7.2132 7.2132 8.1275 8.1275 8.8377 8.8377 8.9205 8.9205 k =-0.2835 0.4973 0.5725 ( 3180 PWs) bands (ev): -28.3190 -28.3190 -11.1734 -11.1734 -10.0758 -10.0758 -10.0056 -10.0056 -0.3615 -0.3615 0.0517 0.0517 2.1686 2.1686 4.9523 4.9523 5.6234 5.6234 5.7127 5.7127 6.9259 6.9259 7.2961 7.2961 8.0566 8.0566 8.8968 8.8968 8.9235 8.9235 k =-0.2765 0.4849 0.5582 ( 3188 PWs) bands (ev): -28.3189 -28.3189 -11.1737 -11.1737 -10.0765 -10.0765 -10.0055 -10.0055 -0.2817 -0.2817 -0.0385 -0.0385 2.2295 2.2295 4.8654 4.8654 5.6289 5.6289 5.6736 5.6736 6.8231 6.8231 7.3815 7.3815 7.9876 7.9876 8.9309 8.9309 8.9607 8.9607 k =-0.2694 0.4724 0.5438 ( 3188 PWs) bands (ev): -28.3189 -28.3189 -11.1739 -11.1739 -10.0769 -10.0769 -10.0054 -10.0054 -0.1999 -0.1999 -0.1296 -0.1296 2.2956 2.2956 4.7809 4.7809 5.5475 5.5475 5.7232 5.7232 6.7224 6.7224 7.4688 7.4688 7.9207 7.9207 8.9433 8.9433 9.0285 9.0285 k =-0.2623 0.4600 0.5295 ( 3186 PWs) bands (ev): -28.3188 -28.3188 -11.1740 -11.1740 -10.0772 -10.0772 -10.0053 -10.0053 -0.2228 -0.2228 -0.1142 -0.1142 2.3659 2.3659 4.6987 4.6987 5.4671 5.4671 5.7741 5.7741 6.6238 6.6238 7.5577 7.5577 7.8559 7.8559 8.9603 8.9603 9.0999 9.0999 k =-0.2552 0.4476 0.5152 ( 3178 PWs) bands (ev): -28.3188 -28.3188 -11.1740 -11.1740 -10.0773 -10.0773 -10.0052 -10.0052 -0.3147 -0.3147 -0.0274 -0.0274 2.4393 2.4393 4.6188 4.6188 5.3887 5.3887 5.8260 5.8260 6.5274 6.5274 7.6477 7.6477 7.7932 7.7932 8.9820 8.9820 9.1747 9.1747 k =-0.2481 0.4351 0.5009 ( 3174 PWs) bands (ev): -28.3188 -28.3188 -11.1739 -11.1739 -10.0772 -10.0772 -10.0051 -10.0051 -0.4063 -0.4063 0.0619 0.0619 2.5153 2.5153 4.5414 4.5414 5.3129 5.3129 5.8788 5.8788 6.4333 6.4333 7.7319 7.7319 7.7390 7.7390 9.0083 9.0083 9.2525 9.2525 k =-0.2410 0.4227 0.4866 ( 3175 PWs) bands (ev): -28.3188 -28.3188 -11.1738 -11.1738 -10.0768 -10.0768 -10.0050 -10.0050 -0.4970 -0.4970 0.1536 0.1536 2.5929 2.5929 4.4665 4.4665 5.2405 5.2405 5.9324 5.9324 6.3416 6.3416 7.6738 7.6738 7.8295 7.8295 9.0392 9.0392 9.3327 9.3327 k =-0.2339 0.4103 0.4723 ( 3169 PWs) bands (ev): -28.3189 -28.3189 -11.1735 -11.1735 -10.0763 -10.0763 -10.0050 -10.0050 -0.5866 -0.5866 0.2475 0.2475 2.6715 2.6715 4.3940 4.3940 5.1720 5.1720 5.9867 5.9867 6.2524 6.2524 7.6172 7.6172 7.9202 7.9202 9.0747 9.0747 9.4149 9.4149 k =-0.2268 0.3979 0.4580 ( 3169 PWs) bands (ev): -28.3189 -28.3189 -11.1732 -11.1732 -10.0756 -10.0756 -10.0049 -10.0049 -0.6747 -0.6747 0.3436 0.3436 2.7502 2.7502 4.3241 4.3241 5.1082 5.1082 6.0418 6.0418 6.1656 6.1656 7.5625 7.5625 8.0097 8.0097 9.1145 9.1145 9.4985 9.4985 k =-0.2197 0.3854 0.4437 ( 3167 PWs) bands (ev): -28.3189 -28.3189 -11.1728 -11.1728 -10.0748 -10.0748 -10.0048 -10.0048 -0.7612 -0.7612 0.4418 0.4418 2.8280 2.8280 4.2568 4.2568 5.0498 5.0498 6.0812 6.0812 6.0977 6.0977 7.5097 7.5097 8.0974 8.0974 9.1588 9.1588 9.5825 9.5825 k =-0.2127 0.3730 0.4294 ( 3171 PWs) bands (ev): -28.3190 -28.3190 -11.1723 -11.1723 -10.0737 -10.0737 -10.0047 -10.0047 -0.8459 -0.8459 0.5421 0.5421 2.9041 2.9041 4.1922 4.1922 4.9979 4.9979 5.9995 5.9995 6.1541 6.1541 7.4588 7.4588 8.1820 8.1820 9.2073 9.2073 9.6659 9.6659 k =-0.2056 0.3606 0.4150 ( 3175 PWs) bands (ev): -28.3191 -28.3191 -11.1717 -11.1717 -10.0725 -10.0725 -10.0046 -10.0046 -0.9286 -0.9286 0.6443 0.6443 2.9772 2.9772 4.1303 4.1303 4.9535 4.9535 5.9203 5.9203 6.2112 6.2112 7.4096 7.4096 8.2622 8.2622 9.2600 9.2600 9.7467 9.7467 k =-0.1985 0.3481 0.4007 ( 3177 PWs) bands (ev): -28.3191 -28.3191 -11.1711 -11.1711 -10.0711 -10.0711 -10.0045 -10.0045 -1.0092 -1.0092 0.7484 0.7484 3.0462 3.0462 4.0714 4.0714 4.9177 4.9177 5.8436 5.8436 6.2690 6.2690 7.3621 7.3621 8.3363 8.3363 9.3166 9.3166 9.8224 9.8224 k =-0.1914 0.3357 0.3864 ( 3173 PWs) bands (ev): -28.3192 -28.3192 -11.1703 -11.1703 -10.0695 -10.0695 -10.0044 -10.0044 -1.0876 -1.0876 0.8541 0.8541 3.1097 3.1097 4.0154 4.0154 4.8918 4.8918 5.7696 5.7696 6.3272 6.3272 7.3162 7.3162 8.4024 8.4024 9.3771 9.3771 9.8899 9.8899 k =-0.1843 0.3233 0.3721 ( 3171 PWs) bands (ev): -28.3193 -28.3193 -11.1696 -11.1696 -10.0679 -10.0679 -10.0043 -10.0043 -1.1638 -1.1638 0.9614 0.9614 3.1664 3.1664 3.9626 3.9626 4.8772 4.8772 5.6981 5.6981 6.3860 6.3860 7.2717 7.2717 8.4584 8.4584 9.4411 9.4411 9.9464 9.9464 k =-0.1772 0.3108 0.3578 ( 3171 PWs) bands (ev): -28.3194 -28.3194 -11.1687 -11.1687 -10.0661 -10.0661 -10.0041 -10.0041 -1.2375 -1.2375 1.0700 1.0700 3.2150 3.2150 3.9131 3.9131 4.8749 4.8749 5.6293 5.6293 6.4452 6.4452 7.2285 7.2285 8.5019 8.5019 9.5085 9.5085 9.9922 9.9922 k =-0.1701 0.2984 0.3435 ( 3181 PWs) bands (ev): -28.3196 -28.3196 -11.1678 -11.1678 -10.0643 -10.0643 -10.0039 -10.0039 -1.3088 -1.3088 1.1796 1.1796 3.2546 3.2546 3.8671 3.8671 4.8859 4.8859 5.5631 5.5631 6.5048 6.5048 7.1865 7.1865 8.5313 8.5313 9.5788 9.5788 10.0323 10.0323 k =-0.1630 0.2860 0.3292 ( 3183 PWs) bands (ev): -28.3197 -28.3197 -11.1669 -11.1669 -10.0624 -10.0624 -10.0036 -10.0036 -1.3776 -1.3776 1.2901 1.2901 3.2846 3.2846 3.8249 3.8249 4.9107 4.9107 5.4996 5.4996 6.5647 6.5647 7.1455 7.1455 8.5454 8.5454 9.6518 9.6518 10.0738 10.0738 k =-0.1560 0.2735 0.3149 ( 3177 PWs) bands (ev): -28.3198 -28.3198 -11.1660 -11.1660 -10.0605 -10.0605 -10.0033 -10.0033 -1.4439 -1.4439 1.4011 1.4011 3.3049 3.3049 3.7868 3.7868 4.9492 4.9492 5.4387 5.4387 6.6249 6.6249 7.1052 7.1052 8.5445 8.5445 9.7269 9.7269 10.1228 10.1228 k =-0.1489 0.2611 0.3005 ( 3189 PWs) bands (ev): -28.3199 -28.3199 -11.1650 -11.1650 -10.0585 -10.0585 -10.0029 -10.0029 -1.5075 -1.5075 1.5120 1.5120 3.3160 3.3160 3.7531 3.7531 5.0008 5.0008 5.3805 5.3805 6.6851 6.6851 7.0655 7.0655 8.5297 8.5297 9.8036 9.8036 10.0468 10.0468 k =-0.1418 0.2487 0.2862 ( 3185 PWs) bands (ev): -28.3201 -28.3201 -11.1640 -11.1640 -10.0566 -10.0566 -10.0024 -10.0024 -1.5685 -1.5685 1.6225 1.6225 3.3189 3.3189 3.7245 3.7245 5.0645 5.0645 5.3250 5.3250 6.7454 6.7454 7.0261 7.0261 8.5029 8.5029 9.8570 9.8570 9.8828 9.8828 k =-0.1347 0.2362 0.2719 ( 3185 PWs) bands (ev): -28.3202 -28.3202 -11.1630 -11.1630 -10.0548 -10.0548 -10.0018 -10.0018 -1.6267 -1.6267 1.7317 1.7317 3.3148 3.3148 3.7015 3.7015 5.1390 5.1390 5.2722 5.2722 6.8056 6.8056 6.9866 6.9866 8.4664 8.4664 9.6680 9.6680 9.9590 9.9590 k =-0.1276 0.2238 0.2576 ( 3185 PWs) bands (ev): -28.3203 -28.3203 -11.1620 -11.1620 -10.0530 -10.0530 -10.0011 -10.0011 -1.6822 -1.6822 1.8390 1.8390 3.3050 3.3050 3.6848 3.6848 5.2195 5.2195 5.2252 5.2252 6.8652 6.8652 6.9469 6.9469 8.4227 8.4227 9.4774 9.4774 10.0353 10.0353 k =-0.1205 0.2114 0.2433 ( 3187 PWs) bands (ev): -28.3205 -28.3205 -11.1610 -11.1610 -10.0513 -10.0513 -10.0002 -10.0002 -1.7349 -1.7349 1.9432 1.9432 3.2907 3.2907 3.6754 3.6754 5.1744 5.1744 5.3144 5.3144 6.9027 6.9027 6.9280 6.9280 8.3738 8.3738 9.2883 9.2883 10.1089 10.1089 k =-0.1134 0.1989 0.2290 ( 3189 PWs) bands (ev): -28.3206 -28.3206 -11.1600 -11.1600 -10.0497 -10.0497 -9.9993 -9.9993 -1.7848 -1.7848 2.0434 2.0434 3.2731 3.2731 3.6743 3.6743 5.1296 5.1296 5.4123 5.4123 6.8621 6.8621 6.9850 6.9850 8.3213 8.3213 9.1023 9.1023 10.1780 10.1780 k =-0.1063 0.1865 0.2147 ( 3185 PWs) bands (ev): -28.3207 -28.3207 -11.1590 -11.1590 -10.0483 -10.0483 -9.9983 -9.9983 -1.8319 -1.8319 2.1381 2.1381 3.2533 3.2533 3.6826 3.6826 5.0875 5.0875 5.5155 5.5155 6.8173 6.8173 7.0430 7.0430 8.2666 8.2666 8.9207 8.9207 10.2406 10.2406 k =-0.0992 0.1741 0.2004 ( 3193 PWs) bands (ev): -28.3209 -28.3209 -11.1581 -11.1581 -10.0470 -10.0470 -9.9971 -9.9971 -1.8760 -1.8760 2.2261 2.2261 3.2321 3.2321 3.7017 3.7017 5.0481 5.0481 5.6225 5.6225 6.7693 6.7693 7.1000 7.1000 8.2107 8.2107 8.7452 8.7452 10.2944 10.2944 k =-0.0922 0.1616 0.1861 ( 3183 PWs) bands (ev): -28.3210 -28.3210 -11.1572 -11.1572 -10.0458 -10.0458 -9.9959 -9.9959 -1.9172 -1.9172 2.3060 2.3060 3.2102 3.2102 3.7326 3.7326 5.0114 5.0114 5.7325 5.7325 6.7172 6.7172 7.1558 7.1558 8.1545 8.1545 8.5771 8.5771 10.3375 10.3375 k =-0.0851 0.1492 0.1717 ( 3179 PWs) bands (ev): -28.3211 -28.3211 -11.1563 -11.1563 -10.0448 -10.0448 -9.9946 -9.9946 -1.9555 -1.9555 2.3766 2.3766 3.1883 3.1883 3.7763 3.7763 4.9775 4.9775 5.8443 5.8443 6.6598 6.6598 7.2098 7.2098 8.0985 8.0985 8.4182 8.4182 10.3686 10.3686 k =-0.0780 0.1368 0.1574 ( 3175 PWs) bands (ev): -28.3212 -28.3212 -11.1555 -11.1555 -10.0440 -10.0440 -9.9933 -9.9933 -1.9909 -1.9909 2.4374 2.4374 3.1668 3.1668 3.8332 3.8332 4.9462 4.9462 5.9570 5.9570 6.5960 6.5960 7.2619 7.2619 8.0430 8.0430 8.2700 8.2700 10.3876 10.3876 k =-0.0709 0.1243 0.1431 ( 3161 PWs) bands (ev): -28.3214 -28.3214 -11.1547 -11.1547 -10.0432 -10.0432 -9.9919 -9.9919 -2.0232 -2.0232 2.4883 2.4883 3.1461 3.1461 3.9029 3.9029 4.9176 4.9176 6.0697 6.0697 6.5248 6.5248 7.3115 7.3115 7.9883 7.9883 8.1343 8.1343 10.3955 10.3955 k =-0.0638 0.1119 0.1288 ( 3157 PWs) bands (ev): -28.3215 -28.3215 -11.1540 -11.1540 -10.0426 -10.0426 -9.9906 -9.9906 -2.0525 -2.0525 2.5297 2.5297 3.1267 3.1267 3.9847 3.9847 4.8918 4.8918 6.1811 6.1811 6.4454 6.4454 7.3583 7.3583 7.9342 7.9342 8.0125 8.0125 10.3942 10.3942 k =-0.0567 0.0995 0.1145 ( 3149 PWs) bands (ev): -28.3216 -28.3216 -11.1534 -11.1534 -10.0421 -10.0421 -9.9893 -9.9893 -2.0788 -2.0788 2.5626 2.5626 3.1087 3.1087 4.0769 4.0769 4.8687 4.8687 6.2902 6.2902 6.3577 6.3577 7.4018 7.4018 7.8793 7.8793 7.9074 7.9074 10.3861 10.3861 k =-0.0496 0.0870 0.1002 ( 3145 PWs) bands (ev): -28.3216 -28.3216 -11.1528 -11.1528 -10.0417 -10.0417 -9.9881 -9.9881 -2.1020 -2.1020 2.5882 2.5882 3.0923 3.0923 4.1775 4.1775 4.8483 4.8483 6.2612 6.2612 6.3963 6.3963 7.4414 7.4414 7.8075 7.8075 7.8359 7.8359 10.3735 10.3735 k =-0.0425 0.0746 0.0859 ( 3149 PWs) bands (ev): -28.3217 -28.3217 -11.1523 -11.1523 -10.0413 -10.0413 -9.9870 -9.9870 -2.1222 -2.1222 2.6076 2.6076 3.0778 3.0778 4.2842 4.2842 4.8306 4.8306 6.1586 6.1586 6.4970 6.4970 7.4764 7.4764 7.7322 7.7322 7.7846 7.7846 10.3585 10.3585 k =-0.0354 0.0622 0.0716 ( 3145 PWs) bands (ev): -28.3218 -28.3218 -11.1519 -11.1519 -10.0411 -10.0411 -9.9861 -9.9861 -2.1393 -2.1393 2.6221 2.6221 3.0654 3.0654 4.3940 4.3940 4.8156 4.8156 6.0516 6.0516 6.5910 6.5910 7.5061 7.5061 7.6703 7.6703 7.7372 7.7372 10.3430 10.3430 k =-0.0284 0.0497 0.0572 ( 3137 PWs) bands (ev): -28.3218 -28.3218 -11.1515 -11.1515 -10.0409 -10.0409 -9.9853 -9.9853 -2.1533 -2.1533 2.6326 2.6326 3.0550 3.0550 4.5031 4.5031 4.8034 4.8034 5.9440 5.9440 6.6759 6.6759 7.5285 7.5285 7.6233 7.6233 7.6935 7.6935 10.3285 10.3285 k =-0.0213 0.0373 0.0429 ( 3129 PWs) bands (ev): -28.3219 -28.3219 -11.1512 -11.1512 -10.0407 -10.0407 -9.9846 -9.9846 -2.1642 -2.1642 2.6401 2.6401 3.0469 3.0469 4.6062 4.6062 4.7938 4.7938 5.8415 5.8415 6.7489 6.7489 7.5385 7.5385 7.5947 7.5947 7.6555 7.6555 10.3160 10.3160 k =-0.0142 0.0249 0.0286 ( 3125 PWs) bands (ev): -28.3219 -28.3219 -11.1510 -11.1510 -10.0406 -10.0406 -9.9841 -9.9841 -2.1720 -2.1720 2.6449 2.6449 3.0410 3.0410 4.6953 4.6953 4.7871 4.7871 5.7526 5.7526 6.8061 6.8061 7.5313 7.5313 7.5871 7.5871 7.6267 7.6267 10.3064 10.3064 k =-0.0071 0.0124 0.0143 ( 3133 PWs) bands (ev): -28.3219 -28.3219 -11.1509 -11.1509 -10.0406 -10.0406 -9.9838 -9.9838 -2.1766 -2.1766 2.6477 2.6477 3.0374 3.0374 4.7581 4.7581 4.7831 4.7831 5.6895 5.6895 6.8431 6.8431 7.5201 7.5201 7.5850 7.5850 7.6120 7.6120 10.3004 10.3004 k = 0.0000 0.0000 0.0000 ( 3141 PWs) bands (ev): -28.3219 -28.3219 -11.1509 -11.1509 -10.0405 -10.0405 -9.9837 -9.9837 -2.1782 -2.1782 2.6486 2.6486 3.0363 3.0363 4.7794 4.7794 4.7837 4.7837 5.6662 5.6662 6.8560 6.8560 7.5156 7.5156 7.5825 7.5825 7.6092 7.6092 10.2984 10.2984 k = 0.0000 0.0000 0.0000 ( 3141 PWs) bands (ev): -28.3219 -28.3219 -11.1509 -11.1509 -10.0405 -10.0405 -9.9837 -9.9837 -2.1782 -2.1782 2.6486 2.6486 3.0363 3.0363 4.7794 4.7794 4.7837 4.7837 5.6662 5.6662 6.8560 6.8560 7.5156 7.5156 7.5825 7.5825 7.6092 7.6092 10.2984 10.2984 k = 0.0172 0.0098-0.0000 ( 3129 PWs) bands (ev): -28.3219 -28.3219 -11.1509 -11.1509 -10.0406 -10.0406 -9.9837 -9.9837 -2.1769 -2.1769 2.6063 2.6063 3.0807 3.0807 4.7795 4.7795 4.7838 4.7838 5.6622 5.6622 6.8624 6.8624 7.5135 7.5135 7.5823 7.5823 7.6105 7.6105 10.2994 10.2994 k = 0.0345 0.0197-0.0000 ( 3113 PWs) bands (ev): -28.3219 -28.3219 -11.1509 -11.1509 -10.0407 -10.0407 -9.9837 -9.9837 -2.1731 -2.1731 2.5116 2.5116 3.1818 3.1818 4.7798 4.7798 4.7839 4.7839 5.6508 5.6508 6.8815 6.8815 7.5064 7.5064 7.5826 7.5826 7.6146 7.6146 10.3025 10.3025 k = 0.0517 0.0295-0.0000 ( 3133 PWs) bands (ev): -28.3219 -28.3219 -11.1510 -11.1510 -10.0408 -10.0408 -9.9838 -9.9838 -2.1667 -2.1667 2.3985 2.3985 3.3055 3.3055 4.7803 4.7803 4.7842 4.7842 5.6324 5.6324 6.9125 6.9125 7.4928 7.4928 7.5853 7.5853 7.6214 7.6214 10.3076 10.3076 k = 0.0690 0.0393-0.0000 ( 3133 PWs) bands (ev): -28.3219 -28.3219 -11.1511 -11.1511 -10.0411 -10.0411 -9.9838 -9.9838 -2.1578 -2.1578 2.2797 2.2797 3.4393 3.4393 4.7809 4.7809 4.7845 4.7845 5.6083 5.6083 6.9544 6.9544 7.4717 7.4717 7.5917 7.5917 7.6308 7.6308 10.3148 10.3148 k = 0.0862 0.0492-0.0000 ( 3145 PWs) bands (ev): -28.3219 -28.3219 -11.1512 -11.1512 -10.0413 -10.0413 -9.9838 -9.9838 -2.1464 -2.1464 2.1595 2.1595 3.5788 3.5788 4.7818 4.7818 4.7850 4.7850 5.5796 5.5796 7.0060 7.0060 7.4438 7.4438 7.6019 7.6019 7.6429 7.6429 10.3239 10.3239 k = 0.1034 0.0590-0.0000 ( 3145 PWs) bands (ev): -28.3219 -28.3219 -11.1513 -11.1513 -10.0417 -10.0417 -9.9838 -9.9838 -2.1325 -2.1325 2.0396 2.0396 3.7222 3.7222 4.7828 4.7828 4.7855 4.7855 5.5474 5.5474 7.0660 7.0660 7.4102 7.4102 7.6157 7.6157 7.6575 7.6575 10.3350 10.3350 k = 0.1207 0.0688-0.0000 ( 3141 PWs) bands (ev): -28.3219 -28.3219 -11.1515 -11.1515 -10.0421 -10.0421 -9.9839 -9.9839 -2.1163 -2.1163 1.9209 1.9209 3.8687 3.8687 4.7840 4.7840 4.7861 4.7861 5.5128 5.5128 7.1335 7.1335 7.3718 7.3718 7.6325 7.6325 7.6746 7.6746 10.3481 10.3481 k = 0.1379 0.0786-0.0000 ( 3141 PWs) bands (ev): -28.3219 -28.3219 -11.1516 -11.1516 -10.0425 -10.0425 -9.9839 -9.9839 -2.0978 -2.0978 1.8040 1.8040 4.0177 4.0177 4.7853 4.7853 4.7869 4.7869 5.4767 5.4767 7.2076 7.2076 7.3299 7.3299 7.6523 7.6523 7.6941 7.6941 10.3630 10.3630 k = 0.1552 0.0885-0.0000 ( 3145 PWs) bands (ev): -28.3219 -28.3219 -11.1518 -11.1518 -10.0430 -10.0430 -9.9839 -9.9839 -2.0771 -2.0771 1.6892 1.6892 4.1689 4.1689 4.7866 4.7866 4.7877 4.7877 5.4398 5.4398 7.2852 7.2852 7.2873 7.2873 7.6746 7.6746 7.7159 7.7159 10.3797 10.3797 k = 0.1724 0.0983-0.0000 ( 3153 PWs) bands (ev): -28.3219 -28.3219 -11.1520 -11.1520 -10.0435 -10.0435 -9.9840 -9.9840 -2.0543 -2.0543 1.5767 1.5767 4.3221 4.3221 4.7879 4.7879 4.7888 4.7888 5.4028 5.4028 7.2387 7.2387 7.3722 7.3722 7.6994 7.6994 7.7398 7.7398 10.3982 10.3982 k = 0.1897 0.1081-0.0000 ( 3165 PWs) bands (ev): -28.3219 -28.3219 -11.1523 -11.1523 -10.0440 -10.0440 -9.9840 -9.9840 -2.0295 -2.0295 1.4667 1.4667 4.4770 4.4770 4.7890 4.7890 4.7903 4.7903 5.3662 5.3662 7.1912 7.1912 7.4616 7.4616 7.7263 7.7263 7.7658 7.7658 10.4183 10.4183 k = 0.2069 0.1180-0.0000 ( 3181 PWs) bands (ev): -28.3219 -28.3219 -11.1525 -11.1525 -10.0446 -10.0446 -9.9841 -9.9841 -2.0028 -2.0028 1.3595 1.3595 4.6333 4.6333 4.7901 4.7901 4.7920 4.7920 5.3303 5.3303 7.1433 7.1433 7.5551 7.5551 7.7553 7.7553 7.7936 7.7936 10.4400 10.4400 k = 0.2241 0.1278-0.0000 ( 3181 PWs) bands (ev): -28.3219 -28.3219 -11.1527 -11.1527 -10.0452 -10.0452 -9.9841 -9.9841 -1.9745 -1.9745 1.2552 1.2552 4.7849 4.7849 4.7936 4.7936 4.7974 4.7974 5.2954 5.2954 7.0958 7.0958 7.6523 7.6523 7.7861 7.7861 7.8231 7.8231 10.4631 10.4631 k = 0.2414 0.1376-0.0000 ( 3185 PWs) bands (ev): -28.3219 -28.3219 -11.1530 -11.1530 -10.0458 -10.0458 -9.9842 -9.9842 -1.9447 -1.9447 1.1541 1.1541 4.7916 4.7916 4.7956 4.7956 4.9505 4.9505 5.2619 5.2619 7.0490 7.0490 7.7529 7.7529 7.8184 7.8184 7.8540 7.8540 10.4875 10.4875 k = 0.2586 0.1475-0.0000 ( 3185 PWs) bands (ev): -28.3219 -28.3219 -11.1532 -11.1532 -10.0464 -10.0464 -9.9842 -9.9842 -1.9136 -1.9136 1.0563 1.0563 4.7928 4.7928 4.7974 4.7974 5.1100 5.1100 5.2300 5.2300 7.0036 7.0036 7.8519 7.8519 7.8567 7.8567 7.8861 7.8861 10.5131 10.5131 k = 0.2759 0.1573-0.0000 ( 3185 PWs) bands (ev): -28.3219 -28.3219 -11.1534 -11.1534 -10.0469 -10.0469 -9.9843 -9.9843 -1.8814 -1.8814 0.9622 0.9622 4.7938 4.7938 4.7993 4.7993 5.1997 5.1997 5.2700 5.2700 6.9599 6.9599 7.8864 7.8864 7.9189 7.9189 7.9634 7.9634 10.5395 10.5395 k = 0.2931 0.1671-0.0000 ( 3181 PWs) bands (ev): -28.3219 -28.3219 -11.1537 -11.1537 -10.0475 -10.0475 -9.9844 -9.9844 -1.8486 -1.8486 0.8720 0.8720 4.7948 4.7948 4.8011 4.8011 5.1713 5.1713 5.4300 5.4300 6.9185 6.9185 7.9215 7.9215 7.9524 7.9524 8.0725 8.0725 10.5666 10.6406 k = 0.3103 0.1769-0.0000 ( 3189 PWs) bands (ev): -28.3219 -28.3219 -11.1539 -11.1539 -10.0481 -10.0481 -9.9844 -9.9844 -1.8154 -1.8154 0.7860 0.7860 4.7958 4.7958 4.8029 4.8029 5.1449 5.1449 5.5894 5.5894 6.8796 6.8796 7.9568 7.9568 7.9861 7.9861 8.1840 8.1840 10.5015 10.5015 k = 0.3276 0.1868-0.0000 ( 3185 PWs) bands (ev): -28.3219 -28.3219 -11.1541 -11.1541 -10.0486 -10.0486 -9.9845 -9.9845 -1.7821 -1.7821 0.7047 0.7047 4.7967 4.7967 4.8046 4.8046 5.1205 5.1205 5.7474 5.7474 6.8438 6.8438 7.9919 7.9919 8.0194 8.0194 8.2974 8.2974 10.3458 10.3458 k = 0.3448 0.1966-0.0000 ( 3193 PWs) bands (ev): -28.3219 -28.3219 -11.1543 -11.1543 -10.0491 -10.0491 -9.9845 -9.9845 -1.7494 -1.7494 0.6285 0.6285 4.7976 4.7976 4.8063 4.8063 5.0982 5.0982 5.9029 5.9029 6.8113 6.8113 8.0262 8.0262 8.0521 8.0521 8.4124 8.4124 10.1815 10.1815 k = 0.3621 0.2064-0.0000 ( 3213 PWs) bands (ev): -28.3219 -28.3219 -11.1545 -11.1545 -10.0496 -10.0496 -9.9845 -9.9845 -1.7175 -1.7175 0.5577 0.5577 4.7985 4.7985 4.8078 4.8078 5.0782 5.0782 6.0544 6.0544 6.7829 6.7829 8.0593 8.0593 8.0835 8.0835 8.5284 8.5284 10.0146 10.0146 k = 0.3793 0.2163-0.0000 ( 3221 PWs) bands (ev): -28.3219 -28.3219 -11.1547 -11.1547 -10.0500 -10.0500 -9.9846 -9.9846 -1.6872 -1.6872 0.4931 0.4931 4.7992 4.7992 4.8092 4.8092 5.0604 5.0604 6.1997 6.1997 6.7593 6.7593 8.0905 8.0905 8.1132 8.1132 8.6449 8.6449 9.8499 9.8499 k = 0.3966 0.2261-0.0000 ( 3217 PWs) bands (ev): -28.3219 -28.3219 -11.1548 -11.1548 -10.0504 -10.0504 -9.9846 -9.9846 -1.6590 -1.6590 0.4353 0.4353 4.7999 4.7999 4.8104 4.8104 5.0449 5.0449 6.3350 6.3350 6.7425 6.7425 8.1193 8.1193 8.1405 8.1405 8.7609 8.7609 9.6914 9.6914 k = 0.4138 0.2359-0.0000 ( 3209 PWs) bands (ev): -28.3219 -28.3219 -11.1550 -11.1550 -10.0507 -10.0507 -9.9846 -9.9846 -1.6335 -1.6335 0.3847 0.3847 4.8005 4.8005 4.8115 4.8115 5.0317 5.0317 6.4534 6.4534 6.7366 6.7366 8.1451 8.1451 8.1649 8.1649 8.8749 8.8749 9.5432 9.5433 k = 0.4310 0.2458-0.0000 ( 3201 PWs) bands (ev): -28.3219 -28.3219 -11.1551 -11.1551 -10.0510 -10.0510 -9.9847 -9.9847 -1.6115 -1.6115 0.3422 0.3422 4.8010 4.8010 4.8124 4.8124 5.0209 5.0209 6.5417 6.5417 6.7514 6.7514 8.1672 8.1672 8.1858 8.1858 8.9844 8.9844 9.4100 9.4100 k = 0.4483 0.2556-0.0000 ( 3209 PWs) bands (ev): -28.3219 -28.3219 -11.1552 -11.1552 -10.0512 -10.0512 -9.9847 -9.9847 -1.5936 -1.5936 0.3082 0.3082 4.8014 4.8014 4.8131 4.8131 5.0125 5.0125 6.5874 6.5874 6.7947 6.7947 8.1851 8.1851 8.2027 8.2027 9.0856 9.0856 9.2968 9.2968 k = 0.4655 0.2654-0.0000 ( 3201 PWs) bands (ev): -28.3219 -28.3219 -11.1552 -11.1552 -10.0514 -10.0514 -9.9847 -9.9847 -1.5803 -1.5803 0.2835 0.2835 4.8017 4.8017 4.8136 4.8136 5.0065 5.0065 6.6029 6.6029 6.8490 6.8490 8.1982 8.1982 8.2151 8.2151 9.1716 9.1716 9.2097 9.2097 k = 0.4828 0.2752-0.0000 ( 3206 PWs) bands (ev): -28.3219 -28.3219 -11.1553 -11.1553 -10.0515 -10.0515 -9.9847 -9.9847 -1.5721 -1.5721 0.2685 0.2685 4.8019 4.8019 4.8140 4.8140 5.0028 5.0028 6.6069 6.6069 6.8898 6.8898 8.2063 8.2063 8.2228 8.2228 9.1543 9.1543 9.2320 9.2320 k = 0.5000 0.2851-0.0000 ( 3214 PWs) bands (ev): -28.3219 -28.3219 -11.1553 -11.1553 -10.0515 -10.0515 -9.9847 -9.9847 -1.5693 -1.5693 0.2635 0.2635 4.8019 4.8019 4.8141 4.8141 5.0016 5.0016 6.6076 6.6076 6.9046 6.9046 8.2090 8.2090 8.2253 8.2253 9.1352 9.1352 9.2541 9.2541 k = 0.5000 0.2851-0.0000 ( 3214 PWs) bands (ev): -28.3219 -28.3219 -11.1553 -11.1553 -10.0515 -10.0515 -9.9847 -9.9847 -1.5693 -1.5693 0.2635 0.2635 4.8019 4.8019 4.8141 4.8141 5.0016 5.0016 6.6076 6.6076 6.9046 6.9046 8.2090 8.2090 8.2253 8.2253 9.1352 9.1352 9.2541 9.2541 k = 0.4930 0.2973 0.0141 ( 3208 PWs) bands (ev): -28.3219 -28.3219 -11.1553 -11.1553 -10.0515 -10.0515 -9.9848 -9.9848 -1.5680 -1.5680 0.2648 0.2648 4.7381 4.7381 4.8093 4.8093 5.0639 5.0639 6.6179 6.6179 6.9056 6.9056 8.1938 8.1938 8.2207 8.2207 9.1397 9.1397 9.2715 9.2715 k = 0.4860 0.3096 0.0282 ( 3210 PWs) bands (ev): -28.3218 -28.3218 -11.1554 -11.1554 -10.0516 -10.0516 -9.9851 -9.9851 -1.5643 -1.5643 0.2686 0.2686 4.6128 4.6128 4.8118 4.8118 5.1677 5.1677 6.6482 6.6482 6.9088 6.9088 8.1381 8.1381 8.2215 8.2215 9.1486 9.1486 9.3229 9.3229 k = 0.4791 0.3218 0.0423 ( 3206 PWs) bands (ev): -28.3218 -28.3218 -11.1556 -11.1556 -10.0516 -10.0516 -9.9855 -9.9855 -1.5580 -1.5580 0.2750 0.2750 4.4741 4.4741 4.8164 4.8164 5.2706 5.2706 6.6972 6.6972 6.9156 6.9156 8.0541 8.0541 8.2256 8.2256 9.1575 9.1575 9.4022 9.4022 k = 0.4721 0.3340 0.0564 ( 3200 PWs) bands (ev): -28.3218 -28.3218 -11.1558 -11.1558 -10.0517 -10.0517 -9.9862 -9.9862 -1.5492 -1.5492 0.2839 0.2839 4.3298 4.3298 4.8229 4.8229 5.3657 5.3657 6.7601 6.7601 6.9296 6.9296 7.9524 7.9524 8.2316 8.2316 9.1663 9.1663 9.4985 9.4985 k = 0.4651 0.3463 0.0704 ( 3194 PWs) bands (ev): -28.3217 -28.3217 -11.1561 -11.1561 -10.0518 -10.0518 -9.9870 -9.9870 -1.5378 -1.5378 0.2953 0.2953 4.1826 4.1826 4.8312 4.8312 5.4514 5.4514 6.8229 6.8229 6.9635 6.9635 7.8400 7.8400 8.2393 8.2393 9.1756 9.1756 9.6021 9.6021 k = 0.4581 0.3585 0.0845 ( 3194 PWs) bands (ev): -28.3217 -28.3217 -11.1565 -11.1565 -10.0519 -10.0519 -9.9879 -9.9879 -1.5240 -1.5240 0.3090 0.3090 4.0339 4.0339 4.8413 4.8413 5.5282 5.5282 6.8624 6.8624 7.0385 7.0385 7.7212 7.7212 8.2485 8.2485 9.1856 9.1856 9.7044 9.7044 k = 0.4511 0.3708 0.0986 ( 3194 PWs) bands (ev): -28.3216 -28.3216 -11.1569 -11.1569 -10.0521 -10.0521 -9.9889 -9.9889 -1.5076 -1.5076 0.3250 0.3250 3.8848 3.8848 4.8532 4.8532 5.5973 5.5973 6.8804 6.8804 7.1502 7.1502 7.5988 7.5988 8.2589 8.2589 9.1963 9.1963 9.6621 9.6622 k = 0.4442 0.3830 0.1127 ( 3202 PWs) bands (ev): -28.3215 -28.3215 -11.1574 -11.1574 -10.0523 -10.0523 -9.9901 -9.9901 -1.4887 -1.4887 0.3431 0.3431 3.7361 3.7361 4.8670 4.8670 5.6601 5.6601 6.8895 6.8895 7.2833 7.2833 7.4744 7.4744 8.2703 8.2703 9.2074 9.2074 9.5557 9.5557 k = 0.4372 0.3952 0.1268 ( 3206 PWs) bands (ev): -28.3214 -28.3214 -11.1580 -11.1580 -10.0525 -10.0525 -9.9914 -9.9914 -1.4673 -1.4673 0.3631 0.3631 3.5885 3.5885 4.8825 4.8825 5.7183 5.7183 6.8947 6.8947 7.3489 7.3489 7.4306 7.4306 8.2823 8.2823 9.2182 9.2182 9.4481 9.4481 k = 0.4302 0.4075 0.1409 ( 3206 PWs) bands (ev): -28.3213 -28.3213 -11.1585 -11.1585 -10.0529 -10.0529 -9.9927 -9.9927 -1.4434 -1.4434 0.3849 0.3849 3.4425 3.4425 4.8999 4.8999 5.7732 5.7732 6.8974 6.8974 7.2238 7.2238 7.5875 7.5875 8.2943 8.2943 9.2279 9.2279 9.3413 9.3413 k = 0.4232 0.4197 0.1550 ( 3194 PWs) bands (ev): -28.3212 -28.3212 -11.1592 -11.1592 -10.0533 -10.0533 -9.9940 -9.9940 -1.4170 -1.4170 0.4082 0.4082 3.2988 3.2988 4.9190 4.9190 5.8258 5.8258 6.8978 6.8978 7.0991 7.0991 7.7522 7.7522 8.3056 8.3056 9.2295 9.2295 9.2427 9.2427 k = 0.4163 0.4320 0.1691 ( 3192 PWs) bands (ev): -28.3211 -28.3211 -11.1599 -11.1599 -10.0539 -10.0539 -9.9954 -9.9954 -1.3880 -1.3880 0.4326 0.4326 3.1578 3.1578 4.9398 4.9398 5.8772 5.8772 6.8956 6.8956 6.9752 6.9752 7.9227 7.9227 8.3151 8.3151 9.1359 9.1359 9.2392 9.2392 k = 0.4093 0.4442 0.1832 ( 3188 PWs) bands (ev): -28.3210 -28.3210 -11.1606 -11.1606 -10.0545 -10.0545 -9.9967 -9.9967 -1.3565 -1.3565 0.4579 0.4579 3.0202 3.0202 4.9623 4.9623 5.9278 5.9278 6.8523 6.8523 6.8907 6.8907 8.0975 8.0975 8.3213 8.3213 9.0414 9.0414 9.2352 9.2352 k = 0.4023 0.4564 0.1973 ( 3188 PWs) bands (ev): -28.3208 -28.3208 -11.1614 -11.1614 -10.0552 -10.0552 -9.9980 -9.9980 -1.3225 -1.3225 0.4835 0.4835 2.8865 2.8865 4.9865 4.9865 5.9780 5.9780 6.7309 6.7309 6.8823 6.8823 8.2754 8.2754 8.3223 8.3223 8.9537 8.9537 9.2216 9.2216 k = 0.3953 0.4687 0.2113 ( 3184 PWs) bands (ev): -28.3207 -28.3207 -11.1621 -11.1621 -10.0561 -10.0561 -9.9992 -9.9992 -1.2860 -1.2860 0.5087 0.5087 2.7575 2.7575 5.0124 5.0124 6.0279 6.0279 6.6111 6.6111 6.8703 6.8703 8.3150 8.3150 8.4551 8.4551 8.8748 8.8748 9.1957 9.1957 k = 0.3883 0.4809 0.2254 ( 3192 PWs) bands (ev): -28.3206 -28.3206 -11.1630 -11.1630 -10.0570 -10.0570 -10.0003 -10.0003 -1.2470 -1.2470 0.5329 0.5329 2.6340 2.6340 5.0398 5.0398 6.0772 6.0772 6.4928 6.4928 6.8545 6.8545 8.2967 8.2967 8.6319 8.6319 8.8092 8.8092 9.1562 9.1562 k = 0.3814 0.4932 0.2395 ( 3192 PWs) bands (ev): -28.3205 -28.3205 -11.1638 -11.1638 -10.0581 -10.0581 -10.0014 -10.0014 -1.2055 -1.2055 0.5551 0.5551 2.5170 2.5170 5.0689 5.0689 6.1254 6.1254 6.3763 6.3763 6.8350 6.8350 8.2639 8.2639 8.7218 8.7218 8.8414 8.8414 9.1043 9.1043 k = 0.3744 0.5054 0.2536 ( 3194 PWs) bands (ev): -28.3203 -28.3203 -11.1646 -11.1646 -10.0593 -10.0593 -10.0023 -10.0023 -1.1614 -1.1614 0.5742 0.5742 2.4077 2.4077 5.0996 5.0996 6.1711 6.1711 6.2616 6.2616 6.8129 6.8129 8.2148 8.2148 8.6818 8.6818 9.0135 9.0135 9.0433 9.0433 k = 0.3674 0.5176 0.2677 ( 3190 PWs) bands (ev): -28.3202 -28.3202 -11.1655 -11.1655 -10.0605 -10.0605 -10.0031 -10.0031 -1.1149 -1.1149 0.5887 0.5887 2.3076 2.3076 5.1318 5.1318 6.1486 6.1486 6.2128 6.2128 6.7900 6.7900 8.1495 8.1495 8.6439 8.6439 8.9727 8.9727 9.0973 9.0973 k = 0.3604 0.5299 0.2818 ( 3190 PWs) bands (ev): -28.3201 -28.3201 -11.1663 -11.1663 -10.0619 -10.0619 -10.0038 -10.0038 -1.0658 -1.0658 0.5971 0.5971 2.2182 2.2182 5.1654 5.1654 6.0378 6.0378 6.2463 6.2463 6.7699 6.7699 8.0701 8.0701 8.6161 8.6161 8.8983 8.8983 9.0903 9.0903 k = 0.3534 0.5421 0.2959 ( 3186 PWs) bands (ev): -28.3199 -28.3199 -11.1671 -11.1671 -10.0633 -10.0633 -10.0043 -10.0043 -1.0143 -1.0143 0.5976 0.5976 2.1413 2.1413 5.2006 5.2006 5.9289 5.9289 6.2673 6.2673 6.7577 6.7577 7.9798 7.9798 8.5989 8.5989 8.8209 8.8209 9.0929 9.0930 k = 0.3465 0.5544 0.3100 ( 3182 PWs) bands (ev): -28.3198 -28.3198 -11.1680 -11.1680 -10.0648 -10.0648 -10.0048 -10.0048 -0.9602 -0.9602 0.5884 0.5884 2.0787 2.0787 5.2371 5.2371 5.8219 5.8219 6.2705 6.2705 6.7592 6.7592 7.8819 7.8819 8.5921 8.5921 8.7418 8.7418 9.0588 9.0588 k = 0.3395 0.5666 0.3241 ( 3182 PWs) bands (ev): -28.3197 -28.3197 -11.1687 -11.1687 -10.0662 -10.0662 -10.0051 -10.0051 -0.9037 -0.9037 0.5683 0.5683 2.0316 2.0316 5.2750 5.2750 5.7171 5.7171 6.2529 6.2529 6.7780 6.7780 7.7789 7.7789 8.5950 8.5950 8.6623 8.6623 9.0263 9.0263 k = 0.3325 0.5788 0.3382 ( 3180 PWs) bands (ev): -28.3196 -28.3196 -11.1695 -11.1695 -10.0677 -10.0677 -10.0054 -10.0054 -0.8446 -0.8446 0.5364 0.5364 2.0008 2.0008 5.3142 5.3142 5.6143 5.6143 6.2159 6.2159 6.8135 6.8135 7.6728 7.6728 8.5809 8.5809 8.6092 8.6092 8.9979 8.9979 k = 0.3255 0.5911 0.3522 ( 3184 PWs) bands (ev): -28.3195 -28.3195 -11.1702 -11.1702 -10.0691 -10.0691 -10.0056 -10.0056 -0.7831 -0.7831 0.4927 0.4927 1.9864 1.9864 5.3546 5.3546 5.5137 5.5137 6.1637 6.1637 6.8625 6.8625 7.5652 7.5652 8.5027 8.5027 8.6293 8.6293 8.9739 8.9739 k = 0.3186 0.6033 0.3663 ( 3188 PWs) bands (ev): -28.3193 -28.3193 -11.1709 -11.1709 -10.0705 -10.0705 -10.0057 -10.0057 -0.7192 -0.7192 0.4379 0.4379 1.9873 1.9873 5.3941 5.3941 5.4173 5.4173 6.1007 6.1007 6.9213 6.9213 7.4569 7.4569 8.4248 8.4248 8.6580 8.6580 8.9543 8.9543 k = 0.3116 0.6156 0.3804 ( 3184 PWs) bands (ev): -28.3192 -28.3192 -11.1715 -11.1715 -10.0718 -10.0718 -10.0058 -10.0058 -0.6527 -0.6527 0.3736 0.3736 2.0023 2.0023 5.3178 5.3178 5.4402 5.4402 6.0301 6.0301 6.9872 6.9872 7.3489 7.3489 8.3481 8.3481 8.6938 8.6938 8.9391 8.9391 k = 0.3046 0.6278 0.3945 ( 3188 PWs) bands (ev): -28.3192 -28.3192 -11.1721 -11.1721 -10.0730 -10.0730 -10.0058 -10.0058 -0.5839 -0.5839 0.3013 0.3013 2.0296 2.0296 5.2236 5.2236 5.4841 5.4841 5.9546 5.9546 7.0586 7.0586 7.2416 7.2416 8.2728 8.2728 8.7361 8.7361 8.9284 8.9284 k = 0.2976 0.6400 0.4086 ( 3186 PWs) bands (ev): -28.3191 -28.3191 -11.1726 -11.1726 -10.0741 -10.0741 -10.0057 -10.0057 -0.5125 -0.5125 0.2228 0.2228 2.0673 2.0673 5.1315 5.1315 5.5293 5.5293 5.8759 5.8759 7.1318 7.1318 7.1378 7.1378 8.1993 8.1993 8.7843 8.7843 8.9222 8.9222 k = 0.2906 0.6523 0.4227 ( 3190 PWs) bands (ev): -28.3190 -28.3190 -11.1730 -11.1730 -10.0750 -10.0750 -10.0057 -10.0057 -0.4388 -0.4388 0.1396 0.1396 2.1138 2.1138 5.0415 5.0415 5.5755 5.5755 5.7953 5.7953 7.0306 7.0306 7.2132 7.2132 8.1275 8.1275 8.8377 8.8377 8.9205 8.9205 k = 0.2906 0.6523 0.4227 ( 3190 PWs) bands (ev): -28.3190 -28.3190 -11.1730 -11.1730 -10.0750 -10.0750 -10.0057 -10.0057 -0.4388 -0.4388 0.1396 0.1396 2.1138 2.1138 5.0415 5.0415 5.5755 5.5755 5.7953 5.7953 7.0306 7.0306 7.2132 7.2132 8.1275 8.1275 8.8377 8.8377 8.9205 8.9205 k = 0.2725 0.6478 0.4278 ( 3183 PWs) bands (ev): -28.3190 -28.3190 -11.1731 -11.1731 -10.0753 -10.0753 -10.0057 -10.0057 -0.4130 -0.4130 0.1096 0.1096 2.1356 2.1356 4.9935 4.9935 5.5929 5.5929 5.7820 5.7820 6.9923 6.9923 7.2434 7.2434 8.0985 8.0985 8.8483 8.8483 8.9119 8.9119 k = 0.2543 0.6434 0.4330 ( 3189 PWs) bands (ev): -28.3190 -28.3190 -11.1733 -11.1733 -10.0756 -10.0756 -10.0056 -10.0056 -0.3901 -0.3901 0.0815 0.0815 2.1643 2.1643 4.9180 4.9180 5.6109 5.6109 5.7980 5.7980 6.9535 6.9535 7.2754 7.2754 8.0640 8.0640 8.8395 8.8395 8.8884 8.8884 k = 0.2361 0.6389 0.4381 ( 3190 PWs) bands (ev): -28.3190 -28.3190 -11.1734 -11.1734 -10.0758 -10.0758 -10.0056 -10.0056 -0.3700 -0.3700 0.0553 0.0553 2.1997 2.1997 4.8226 4.8226 5.6294 5.6294 5.8357 5.8357 6.9146 6.9146 7.3083 7.3083 8.0257 8.0257 8.8138 8.8138 8.8554 8.8554 k = 0.2180 0.6345 0.4432 ( 3181 PWs) bands (ev): -28.3189 -28.3189 -11.1735 -11.1735 -10.0761 -10.0761 -10.0055 -10.0055 -0.3526 -0.3526 0.0310 0.0310 2.2417 2.2417 4.7146 4.7146 5.6484 5.6484 5.8883 5.8883 6.8762 6.8762 7.3411 7.3411 7.9848 7.9848 8.7750 8.7750 8.8175 8.8175 k = 0.1998 0.6300 0.4483 ( 3182 PWs) bands (ev): -28.3189 -28.3189 -11.1736 -11.1736 -10.0763 -10.0763 -10.0055 -10.0055 -0.3377 -0.3377 0.0086 0.0086 2.2901 2.2901 4.5995 4.5995 5.6675 5.6675 5.9505 5.9505 6.8387 6.8387 7.3724 7.3724 7.9430 7.9430 8.7273 8.7273 8.7777 8.7777 k = 0.1816 0.6256 0.4535 ( 3181 PWs) bands (ev): -28.3189 -28.3189 -11.1736 -11.1736 -10.0765 -10.0765 -10.0054 -10.0054 -0.3251 -0.3251 -0.0119 -0.0119 2.3446 2.3446 4.4805 4.4805 5.6867 5.6867 6.0191 6.0191 6.8023 6.8023 7.4000 7.4000 7.9026 7.9026 8.6740 8.6740 8.7382 8.7382 k = 0.1635 0.6211 0.4586 ( 3178 PWs) bands (ev): -28.3189 -28.3189 -11.1737 -11.1737 -10.0766 -10.0766 -10.0054 -10.0054 -0.3146 -0.3146 -0.0306 -0.0306 2.4046 2.4046 4.3601 4.3601 5.7056 5.7056 6.0919 6.0919 6.7677 6.7677 7.4205 7.4205 7.8668 7.8668 8.6178 8.6178 8.7003 8.7003 k = 0.1453 0.6166 0.4637 ( 3176 PWs) bands (ev): -28.3189 -28.3189 -11.1738 -11.1738 -10.0768 -10.0768 -10.0053 -10.0053 -0.3059 -0.3059 -0.0474 -0.0474 2.4697 2.4697 4.2398 4.2398 5.7241 5.7241 6.1672 6.1672 6.7350 6.7350 7.4294 7.4294 7.8405 7.8405 8.5606 8.5606 8.6651 8.6651 k = 0.1272 0.6122 0.4688 ( 3178 PWs) bands (ev): -28.3189 -28.3189 -11.1738 -11.1738 -10.0769 -10.0769 -10.0053 -10.0053 -0.2988 -0.2988 -0.0623 -0.0623 2.5393 2.5393 4.1209 4.1209 5.7417 5.7417 6.2438 6.2438 6.7046 6.7046 7.4223 7.4223 7.8282 7.8282 8.5039 8.5039 8.6329 8.6329 k = 0.1090 0.6077 0.4740 ( 3179 PWs) bands (ev): -28.3189 -28.3189 -11.1738 -11.1738 -10.0770 -10.0770 -10.0052 -10.0052 -0.2931 -0.2931 -0.0753 -0.0753 2.6125 2.6125 4.0047 4.0047 5.7582 5.7582 6.3204 6.3204 6.6771 6.6771 7.3978 7.3978 7.8319 7.8319 8.4486 8.4486 8.6044 8.6044 k = 0.0908 0.6033 0.4791 ( 3176 PWs) bands (ev): -28.3188 -28.3188 -11.1739 -11.1739 -10.0771 -10.0771 -10.0052 -10.0052 -0.2886 -0.2886 -0.0865 -0.0865 2.6881 2.6881 3.8925 3.8925 5.7732 5.7732 6.3957 6.3957 6.6529 6.6529 7.3590 7.3590 7.8490 7.8490 8.3955 8.3955 8.5798 8.5798 k = 0.0727 0.5988 0.4842 ( 3176 PWs) bands (ev): -28.3188 -28.3188 -11.1739 -11.1739 -10.0771 -10.0771 -10.0052 -10.0052 -0.2851 -0.2851 -0.0957 -0.0957 2.7644 2.7644 3.7863 3.7863 5.7863 5.7863 6.4676 6.4676 6.6324 6.6324 7.3116 7.3116 7.8749 7.8749 8.3455 8.3455 8.5595 8.5595 k = 0.0545 0.5944 0.4894 ( 3178 PWs) bands (ev): -28.3188 -28.3188 -11.1739 -11.1739 -10.0772 -10.0772 -10.0051 -10.0051 -0.2824 -0.2824 -0.1029 -0.1029 2.8383 2.8383 3.6891 3.6891 5.7970 5.7970 6.5330 6.5330 6.6164 6.6164 7.2618 7.2618 7.9049 7.9049 8.2999 8.2999 8.5434 8.5434 k = 0.0363 0.5899 0.4945 ( 3171 PWs) bands (ev): -28.3188 -28.3188 -11.1739 -11.1739 -10.0772 -10.0772 -10.0051 -10.0051 -0.2806 -0.2806 -0.1080 -0.1080 2.9045 2.9045 3.6063 3.6063 5.8050 5.8050 6.5838 6.5838 6.6091 6.6091 7.2163 7.2163 7.9339 7.9339 8.2611 8.2611 8.5319 8.5319 k = 0.0182 0.5855 0.4996 ( 3175 PWs) bands (ev): -28.3188 -28.3188 -11.1740 -11.1740 -10.0772 -10.0772 -10.0051 -10.0051 -0.2796 -0.2796 -0.1112 -0.1112 2.9534 2.9534 3.5474 3.5474 5.8099 5.8099 6.5918 6.5918 6.6323 6.6323 7.1833 7.1833 7.9562 7.9562 8.2335 8.2335 8.5249 8.5249 k = 0.0000 0.5810 0.5047 ( 3186 PWs) bands (ev): -28.3188 -28.3188 -11.1740 -11.1740 -10.0773 -10.0773 -10.0051 -10.0051 -0.2792 -0.2792 -0.1122 -0.1122 2.9721 2.9721 3.5254 3.5254 5.8116 5.8116 6.5903 6.5903 6.6455 6.6455 7.1710 7.1710 7.9649 7.9649 8.2231 8.2231 8.5226 8.5226 k = 0.0000 0.5810 0.5047 ( 3186 PWs) bands (ev): -28.3188 -28.3188 -11.1740 -11.1740 -10.0773 -10.0773 -10.0051 -10.0051 -0.2792 -0.2792 -0.1122 -0.1122 2.9721 2.9721 3.5254 3.5254 5.8116 5.8116 6.5903 6.5903 6.6455 6.6455 7.1710 7.1710 7.9649 7.9649 8.2231 8.2231 8.5226 8.5226 k = 0.0069 0.5688 0.5188 ( 3188 PWs) bands (ev): -28.3188 -28.3188 -11.1740 -11.1740 -10.0772 -10.0772 -10.0052 -10.0052 -0.2781 -0.2781 -0.1108 -0.1108 2.9714 2.9714 3.5265 3.5265 5.8005 5.8005 6.5601 6.5601 6.6410 6.6410 7.1909 7.1909 7.9779 7.9779 8.2387 8.2387 8.5268 8.5268 k = 0.0139 0.5567 0.5328 ( 3184 PWs) bands (ev): -28.3188 -28.3188 -11.1741 -11.1741 -10.0771 -10.0771 -10.0056 -10.0056 -0.2748 -0.2748 -0.1065 -0.1065 2.9692 2.9692 3.5296 3.5296 5.7684 5.7684 6.4797 6.4797 6.6297 6.6297 7.2389 7.2389 8.0163 8.0163 8.2848 8.2848 8.5394 8.5394 k = 0.0208 0.5445 0.5468 ( 3188 PWs) bands (ev): -28.3188 -28.3188 -11.1742 -11.1742 -10.0770 -10.0770 -10.0062 -10.0062 -0.2693 -0.2693 -0.0994 -0.0994 2.9656 2.9656 3.5348 3.5348 5.7178 5.7178 6.3686 6.3686 6.6115 6.6115 7.2966 7.2966 8.0778 8.0778 8.3600 8.3600 8.5602 8.5602 k = 0.0278 0.5323 0.5608 ( 3186 PWs) bands (ev): -28.3187 -28.3187 -11.1744 -11.1744 -10.0767 -10.0767 -10.0070 -10.0070 -0.2616 -0.2616 -0.0894 -0.0894 2.9604 2.9604 3.5420 3.5420 5.6524 5.6524 6.2410 6.2410 6.5862 6.5862 7.3530 7.3530 8.1593 8.1593 8.4613 8.4613 8.5889 8.5889 k = 0.0347 0.5201 0.5748 ( 3182 PWs) bands (ev): -28.3187 -28.3187 -11.1746 -11.1746 -10.0765 -10.0765 -10.0080 -10.0080 -0.2517 -0.2517 -0.0765 -0.0765 2.9535 2.9535 3.5509 3.5509 5.5757 5.5757 6.1046 6.1046 6.5538 6.5538 7.4046 7.4046 8.2568 8.2568 8.5847 8.5847 8.6257 8.6257 k = 0.0417 0.5079 0.5889 ( 3182 PWs) bands (ev): -28.3186 -28.3186 -11.1749 -11.1749 -10.0761 -10.0761 -10.0092 -10.0092 -0.2397 -0.2397 -0.0608 -0.0608 2.9447 2.9447 3.5612 3.5612 5.4911 5.4911 5.9638 5.9638 6.5149 6.5149 7.4510 7.4510 8.3656 8.3656 8.6713 8.6713 8.7265 8.7265 k = 0.0486 0.4958 0.6029 ( 3180 PWs) bands (ev): -28.3186 -28.3186 -11.1752 -11.1752 -10.0757 -10.0757 -10.0107 -10.0107 -0.2254 -0.2254 -0.0423 -0.0423 2.9340 2.9340 3.5728 3.5728 5.4016 5.4016 5.8214 5.8214 6.4701 6.4701 7.4933 7.4933 8.4786 8.4786 8.7295 8.7295 8.8822 8.8822 k = 0.0556 0.4836 0.6169 ( 3178 PWs) bands (ev): -28.3185 -28.3185 -11.1756 -11.1756 -10.0753 -10.0753 -10.0123 -10.0123 -0.2090 -0.2090 -0.0209 -0.0209 2.9209 2.9209 3.5851 3.5851 5.3094 5.3094 5.6795 5.6795 6.4204 6.4204 7.5330 7.5330 8.5856 8.5856 8.8073 8.8073 9.0490 9.0490 k = 0.0625 0.4714 0.6309 ( 3180 PWs) bands (ev): -28.3184 -28.3184 -11.1760 -11.1760 -10.0748 -10.0748 -10.0141 -10.0141 -0.1904 -0.1904 0.0033 0.0033 2.9053 2.9053 3.5976 3.5976 5.2166 5.2166 5.5395 5.5395 6.3665 6.3665 7.5708 7.5708 8.6757 8.6757 8.9126 8.9126 9.2241 9.2241 k = 0.0694 0.4592 0.6449 ( 3180 PWs) bands (ev): -28.3183 -28.3183 -11.1764 -11.1764 -10.0742 -10.0742 -10.0160 -10.0160 -0.1697 -0.1697 0.0304 0.0304 2.8869 2.8869 3.6095 3.6095 5.1247 5.1247 5.4029 5.4029 6.3094 6.3094 7.6075 7.6075 8.7483 8.7483 9.0437 9.0437 9.4053 9.4053 k = 0.0764 0.4470 0.6590 ( 3178 PWs) bands (ev): -28.3182 -28.3182 -11.1769 -11.1769 -10.0737 -10.0737 -10.0181 -10.0181 -0.1469 -0.1469 0.0602 0.0602 2.8654 2.8654 3.6199 3.6199 5.0351 5.0351 5.2712 5.2712 6.2496 6.2496 7.6434 7.6434 8.8104 8.8104 9.1912 9.1912 9.5882 9.5882 k = 0.0833 0.4349 0.6730 ( 3174 PWs) bands (ev): -28.3181 -28.3181 -11.1774 -11.1774 -10.0730 -10.0730 -10.0203 -10.0203 -0.1219 -0.1219 0.0929 0.0929 2.8406 2.8406 3.6273 3.6273 4.9488 4.9488 5.1460 5.1460 6.1879 6.1879 7.6782 7.6782 8.8671 8.8671 9.3478 9.3478 9.7084 9.7084 k = 0.0903 0.4227 0.6870 ( 3170 PWs) bands (ev): -28.3180 -28.3180 -11.1780 -11.1780 -10.0724 -10.0724 -10.0227 -10.0227 -0.0949 -0.0949 0.1284 0.1284 2.8120 2.8120 3.6300 3.6300 4.8668 4.8668 5.0292 5.0292 6.1249 6.1249 7.7118 7.7118 8.9209 8.9209 9.5085 9.5085 9.6134 9.6134 k = 0.0972 0.4105 0.7010 ( 3168 PWs) bands (ev): -28.3179 -28.3179 -11.1786 -11.1786 -10.0717 -10.0717 -10.0250 -10.0250 -0.0658 -0.0658 0.1666 0.1666 2.7795 2.7795 3.6261 3.6261 4.7899 4.7899 4.9231 4.9231 6.0609 6.0609 7.7432 7.7432 8.9727 8.9727 9.4998 9.4998 9.6695 9.6695 k = 0.1042 0.3983 0.7150 ( 3162 PWs) bands (ev): -28.3177 -28.3177 -11.1792 -11.1792 -10.0711 -10.0711 -10.0275 -10.0275 -0.0347 -0.0347 0.2076 0.2076 2.7428 2.7428 3.6129 3.6129 4.7186 4.7186 4.8303 4.8303 5.9966 5.9966 7.7713 7.7713 9.0228 9.0228 9.3915 9.3915 9.8257 9.8257 k = 0.1111 0.3861 0.7291 ( 3164 PWs) bands (ev): -28.3176 -28.3176 -11.1798 -11.1798 -10.0704 -10.0704 -10.0300 -10.0300 -0.0016 -0.0016 0.2514 0.2514 2.7019 2.7019 3.5880 3.5880 4.6534 4.6534 4.7533 4.7533 5.9321 5.9321 7.7946 7.7946 9.0713 9.0713 9.2920 9.2920 9.9706 9.9706 k = 0.1181 0.3740 0.7431 ( 3164 PWs) bands (ev): -28.3175 -28.3175 -11.1804 -11.1804 -10.0697 -10.0697 -10.0325 -10.0325 0.0334 0.0334 0.2979 0.2979 2.6567 2.6567 3.5494 3.5494 4.5946 4.5946 4.6940 4.6940 5.8680 5.8680 7.8110 7.8110 9.1181 9.1181 9.2038 9.2038 10.0948 10.0948 k = 0.1250 0.3618 0.7571 ( 3168 PWs) bands (ev): -28.3173 -28.3173 -11.1811 -11.1811 -10.0691 -10.0691 -10.0350 -10.0350 0.0704 0.0704 0.3472 0.3472 2.6072 2.6072 3.4961 3.4961 4.5423 4.5423 4.6533 4.6533 5.8045 5.8045 7.8183 7.8183 9.1295 9.1295 9.1633 9.1633 10.1878 10.1878 k = 0.1319 0.3496 0.7711 ( 3164 PWs) bands (ev): -28.3172 -28.3172 -11.1817 -11.1817 -10.0684 -10.0684 -10.0374 -10.0374 0.1091 0.1091 0.3992 0.3992 2.5537 2.5537 3.4288 3.4288 4.4965 4.4965 4.6307 4.6307 5.7420 5.7420 7.8142 7.8142 9.0718 9.0718 9.2065 9.2065 10.2450 10.2450 k = 0.1389 0.3374 0.7851 ( 3164 PWs) bands (ev): -28.3171 -28.3171 -11.1824 -11.1824 -10.0678 -10.0678 -10.0398 -10.0398 0.1497 0.1497 0.4539 0.4539 2.4965 2.4965 3.3491 3.3491 4.4572 4.4572 4.6241 4.6241 5.6806 5.6806 7.7970 7.7970 9.0323 9.0323 9.2477 9.2477 10.2713 10.2713 k = 0.1458 0.3252 0.7992 ( 3172 PWs) bands (ev): -28.3170 -28.3170 -11.1830 -11.1830 -10.0673 -10.0673 -10.0421 -10.0421 0.1919 0.1919 0.5113 0.5113 2.4360 2.4360 3.2594 3.2594 4.4241 4.4241 4.6310 4.6310 5.6206 5.6206 7.7660 7.7660 9.0119 9.0119 9.2868 9.2868 10.2766 10.2766 k = 0.1528 0.3131 0.8132 ( 3172 PWs) bands (ev): -28.3168 -28.3168 -11.1837 -11.1837 -10.0668 -10.0668 -10.0443 -10.0443 0.2356 0.2356 0.5714 0.5714 2.3726 2.3726 3.1622 3.1622 4.3969 4.3969 4.6488 4.6488 5.5623 5.5623 7.7220 7.7220 9.0098 9.0098 9.3236 9.3236 10.2697 10.2697 k = 0.1597 0.3009 0.8272 ( 3170 PWs) bands (ev): -28.3167 -28.3167 -11.1843 -11.1843 -10.0664 -10.0664 -10.0464 -10.0464 0.2808 0.2808 0.6341 0.6341 2.3070 2.3070 3.0597 3.0597 4.3750 4.3750 4.6750 4.6750 5.5059 5.5059 7.6670 7.6670 9.0241 9.0241 9.3580 9.3580 10.2562 10.2562 k = 0.1667 0.2887 0.8412 ( 3172 PWs) bands (ev): -28.3166 -28.3166 -11.1849 -11.1849 -10.0661 -10.0661 -10.0482 -10.0482 0.3272 0.3272 0.6995 0.6995 2.2396 2.2396 2.9536 2.9536 4.3580 4.3580 4.7075 4.7075 5.4517 5.4517 7.6036 7.6036 9.0522 9.0522 9.3900 9.3900 10.2396 10.2396 k = 0.1736 0.2765 0.8553 ( 3172 PWs) bands (ev): -28.3165 -28.3165 -11.1855 -11.1855 -10.0659 -10.0659 -10.0499 -10.0499 0.3747 0.3747 0.7675 0.7675 2.1712 2.1712 2.8454 2.8454 4.3455 4.3455 4.7445 4.7445 5.3999 5.3999 7.5345 7.5345 9.0911 9.0911 9.4194 9.4194 10.2218 10.2218 k = 0.1806 0.2643 0.8693 ( 3166 PWs) bands (ev): -28.3164 -28.3164 -11.1861 -11.1861 -10.0659 -10.0659 -10.0513 -10.0513 0.4230 0.4230 0.8380 0.8380 2.1025 2.1025 2.7360 2.7360 4.3368 4.3368 4.7846 4.7846 5.3509 5.3509 7.4625 7.4625 9.1383 9.1383 9.4461 9.4461 10.2042 10.2042 k = 0.1875 0.2522 0.8833 ( 3166 PWs) bands (ev): -28.3163 -28.3163 -11.1866 -11.1866 -10.0660 -10.0660 -10.0524 -10.0524 0.4717 0.4717 0.9111 0.9111 2.0341 2.0341 2.6263 2.6263 4.3314 4.3314 4.8265 4.8265 5.3048 5.3048 7.3897 7.3897 9.1912 9.1912 9.4701 9.4701 10.1876 10.1876 k = 0.1944 0.2400 0.8973 ( 3166 PWs) bands (ev): -28.3162 -28.3162 -11.1870 -11.1870 -10.0663 -10.0663 -10.0533 -10.0533 0.5204 0.5204 0.9867 0.9867 1.9669 1.9669 2.5169 2.5169 4.3288 4.3288 4.8688 4.8688 5.2620 5.2620 7.3182 7.3182 9.2475 9.2475 9.4915 9.4915 10.1724 10.1724 k = 0.2014 0.2278 0.9113 ( 3168 PWs) bands (ev): -28.3161 -28.3161 -11.1875 -11.1875 -10.0667 -10.0667 -10.0539 -10.0539 0.5684 0.5684 1.0648 1.0648 1.9018 1.9018 2.4082 2.4082 4.3284 4.3284 4.9103 4.9103 5.2230 5.2230 7.2500 7.2500 9.3051 9.3051 9.5101 9.5101 10.1590 10.1590 k = 0.2083 0.2156 0.9254 ( 3166 PWs) bands (ev): -28.3161 -28.3161 -11.1879 -11.1879 -10.0672 -10.0672 -10.0544 -10.0544 0.6150 0.6150 1.1453 1.1453 1.8399 1.8399 2.3007 2.3007 4.3296 4.3296 4.9498 4.9498 5.1880 5.1880 7.1865 7.1865 9.3618 9.3618 9.5262 9.5262 10.1475 10.1475 k = 0.2153 0.2034 0.9394 ( 3162 PWs) bands (ev): -28.3160 -28.3160 -11.1882 -11.1882 -10.0677 -10.0677 -10.0546 -10.0546 0.6592 0.6592 1.2281 1.2281 1.7824 1.7824 2.1947 2.1947 4.3320 4.3320 4.9860 4.9860 5.1576 5.1576 7.1294 7.1294 9.4153 9.4153 9.5399 9.5399 10.1379 10.1379 k = 0.2222 0.1913 0.9534 ( 3162 PWs) bands (ev): -28.3159 -28.3159 -11.1885 -11.1885 -10.0682 -10.0682 -10.0548 -10.0548 0.6995 0.6995 1.3131 1.3131 1.7310 1.7310 2.0906 2.0906 4.3348 4.3348 5.0174 5.0174 5.1324 5.1324 7.0801 7.0801 9.4630 9.4630 9.5515 9.5515 10.1303 10.1303 k = 0.2292 0.1791 0.9674 ( 3160 PWs) bands (ev): -28.3159 -28.3159 -11.1887 -11.1887 -10.0686 -10.0686 -10.0549 -10.0549 0.7341 0.7341 1.3998 1.3998 1.6875 1.6875 1.9887 1.9887 4.3377 4.3377 5.0425 5.0425 5.1132 5.1132 7.0401 7.0401 9.5021 9.5021 9.5618 9.5618 10.1245 10.1245 k = 0.2361 0.1669 0.9814 ( 3164 PWs) bands (ev): -28.3159 -28.3159 -11.1888 -11.1888 -10.0690 -10.0690 -10.0549 -10.0549 0.7612 0.7612 1.4875 1.4875 1.6541 1.6541 1.8902 1.8902 4.3402 4.3402 5.0589 5.0589 5.1016 5.1016 7.0105 7.0105 9.5295 9.5295 9.5716 9.5716 10.1204 10.1204 k = 0.2431 0.1547 0.9955 ( 3158 PWs) bands (ev): -28.3159 -28.3159 -11.1889 -11.1889 -10.0692 -10.0692 -10.0549 -10.0549 0.7785 0.7785 1.5724 1.5724 1.6332 1.6332 1.7985 1.7985 4.3418 4.3418 5.0654 5.0654 5.0983 5.0983 6.9923 6.9923 9.5439 9.5439 9.5805 9.5805 10.1180 10.1180 k = 0.2500 0.1425 1.0095 ( 3156 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7845 0.7845 1.6202 1.6202 1.6310 1.6310 1.7434 1.7434 4.3424 4.3424 5.0662 5.0662 5.0985 5.0985 6.9861 6.9861 9.5479 9.5479 9.5843 9.5843 10.1172 10.1172 k = 0.2500 0.1425 1.0095 ( 3156 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7845 0.7845 1.6202 1.6202 1.6310 1.6310 1.7434 1.7434 4.3424 4.3424 5.0662 5.0662 5.0985 5.0985 6.9861 6.9861 9.5479 9.5479 9.5843 9.5843 10.1172 10.1172 k = 0.2647 0.1509 0.9998 ( 3160 PWs) bands (ev): -28.3159 -28.3159 -11.1889 -11.1889 -10.0692 -10.0692 -10.0549 -10.0549 0.7829 0.7829 1.6075 1.6075 1.6280 1.6280 1.7621 1.7621 4.3399 4.3399 5.0560 5.0560 5.1091 5.1091 6.9929 6.9929 9.4742 9.4742 9.6589 9.6589 10.1042 10.1042 k = 0.2794 0.1593 0.9902 ( 3166 PWs) bands (ev): -28.3159 -28.3159 -11.1889 -11.1889 -10.0692 -10.0692 -10.0549 -10.0549 0.7789 0.7789 1.5709 1.5709 1.6290 1.6290 1.8059 1.8059 4.3320 4.3320 5.0376 5.0376 5.1292 5.1292 7.0127 7.0127 9.3886 9.3886 9.7474 9.7474 10.0659 10.0659 k = 0.2941 0.1677 0.9805 ( 3162 PWs) bands (ev): -28.3159 -28.3159 -11.1889 -11.1889 -10.0691 -10.0691 -10.0549 -10.0549 0.7733 0.7733 1.5259 1.5259 1.6313 1.6313 1.8613 1.8613 4.3184 4.3184 5.0193 5.0193 5.1516 5.1516 7.0447 7.0447 9.3060 9.3060 9.8351 9.8351 10.0062 10.0062 k = 0.3088 0.1761 0.9709 ( 3166 PWs) bands (ev): -28.3159 -28.3159 -11.1888 -11.1888 -10.0690 -10.0690 -10.0549 -10.0549 0.7669 0.7669 1.4772 1.4772 1.6344 1.6344 1.9233 1.9233 4.2988 4.2988 5.0033 5.0033 5.1749 5.1749 7.0877 7.0877 9.2269 9.2269 9.9065 9.9065 9.9448 9.9448 k = 0.3235 0.1845 0.9612 ( 3160 PWs) bands (ev): -28.3159 -28.3159 -11.1888 -11.1888 -10.0689 -10.0689 -10.0549 -10.0549 0.7603 0.7603 1.4265 1.4265 1.6381 1.6381 1.9898 1.9898 4.2734 4.2734 4.9907 4.9907 5.1987 5.1987 7.1404 7.1404 9.1518 9.1518 9.8323 9.8323 10.0161 10.0161 k = 0.3382 0.1928 0.9516 ( 3160 PWs) bands (ev): -28.3159 -28.3159 -11.1887 -11.1887 -10.0687 -10.0687 -10.0549 -10.0549 0.7541 0.7541 1.3743 1.3743 1.6423 1.6423 2.0598 2.0598 4.2426 4.2426 4.9820 4.9820 5.2228 5.2228 7.2015 7.2015 9.0811 9.0811 9.7332 9.7332 10.1034 10.1034 k = 0.3529 0.2012 0.9419 ( 3158 PWs) bands (ev): -28.3159 -28.3159 -11.1886 -11.1886 -10.0685 -10.0685 -10.0549 -10.0549 0.7487 0.7487 1.3210 1.3210 1.6471 1.6471 2.1324 2.1324 4.2075 4.2075 4.9775 4.9775 5.2469 5.2469 7.2694 7.2694 9.0151 9.0151 9.6281 9.6281 10.1916 10.1916 k = 0.3676 0.2096 0.9323 ( 3153 PWs) bands (ev): -28.3159 -28.3159 -11.1885 -11.1885 -10.0682 -10.0682 -10.0549 -10.0549 0.7444 0.7444 1.2667 1.2667 1.6524 1.6524 2.2070 2.2070 4.1689 4.1689 4.9770 4.9770 5.2708 5.2708 7.3428 7.3428 8.9540 8.9540 9.5204 9.5204 10.2803 10.2803 k = 0.3824 0.2180 0.9226 ( 3155 PWs) bands (ev): -28.3160 -28.3160 -11.1884 -11.1884 -10.0680 -10.0680 -10.0549 -10.0549 0.7415 0.7415 1.2115 1.2115 1.6583 1.6583 2.2831 2.2831 4.1280 4.1280 4.9804 4.9804 5.2942 5.2942 7.4198 7.4198 8.8982 8.8982 9.4128 9.4128 10.3695 10.3695 k = 0.3971 0.2264 0.9130 ( 3157 PWs) bands (ev): -28.3160 -28.3160 -11.1882 -11.1882 -10.0677 -10.0677 -10.0549 -10.0549 0.7400 0.7400 1.1554 1.1554 1.6646 1.6646 2.3603 2.3603 4.0859 4.0859 4.9873 4.9873 5.3169 5.3169 7.4987 7.4987 8.8480 8.8480 9.3077 9.3077 10.4593 10.4593 k = 0.4118 0.2348 0.9033 ( 3159 PWs) bands (ev): -28.3160 -28.3160 -11.1881 -11.1881 -10.0673 -10.0673 -10.0549 -10.0549 0.7402 0.7402 1.0986 1.0986 1.6715 1.6715 2.4383 2.4383 4.0437 4.0437 4.9973 4.9973 5.3387 5.3387 7.5772 7.5772 8.8036 8.8036 9.2077 9.2077 10.5499 10.5499 k = 0.4265 0.2432 0.8937 ( 3159 PWs) bands (ev): -28.3160 -28.3160 -11.1879 -11.1879 -10.0670 -10.0670 -10.0549 -10.0549 0.7422 0.7422 1.0411 1.0411 1.6789 1.6789 2.5165 2.5165 4.0024 4.0024 5.0101 5.0101 5.3593 5.3593 7.6528 7.6528 8.7654 8.7654 9.1156 9.1156 10.6411 10.6411 k = 0.4412 0.2515 0.8840 ( 3159 PWs) bands (ev): -28.3161 -28.3161 -11.1878 -11.1878 -10.0666 -10.0666 -10.0549 -10.0549 0.7461 0.7461 0.9828 0.9828 1.6868 1.6868 2.5947 2.5947 3.9626 3.9626 5.0253 5.0253 5.3785 5.3785 7.7222 7.7222 8.7336 8.7336 9.0348 9.0348 10.7329 10.7329 k = 0.4559 0.2599 0.8744 ( 3159 PWs) bands (ev): -28.3161 -28.3161 -11.1876 -11.1876 -10.0661 -10.0661 -10.0549 -10.0549 0.7516 0.7516 0.9241 0.9241 1.6952 1.6952 2.6725 2.6725 3.9252 3.9252 5.0427 5.0427 5.3961 5.3961 7.7814 7.7814 8.7085 8.7085 8.9697 8.9697 10.8252 10.8252 k = 0.4706 0.2683 0.8647 ( 3156 PWs) bands (ev): -28.3162 -28.3162 -11.1874 -11.1874 -10.0657 -10.0657 -10.0549 -10.0549 0.7584 0.7584 0.8655 0.8655 1.7041 1.7041 2.7494 2.7494 3.8907 3.8907 5.0619 5.0619 5.4118 5.4118 7.8259 7.8259 8.6903 8.6903 8.9246 8.9246 10.9172 10.9172 k = 0.4853 0.2767 0.8550 ( 3153 PWs) bands (ev): -28.3162 -28.3162 -11.1872 -11.1872 -10.0652 -10.0652 -10.0549 -10.0549 0.7621 0.7621 0.8113 0.8113 1.7136 1.7136 2.8251 2.8251 3.8597 3.8597 5.0826 5.0826 5.4256 5.4256 7.8518 7.8518 8.6792 8.6792 8.9038 8.9038 11.0060 11.0060 k = 0.5000 0.2851 0.8454 ( 3154 PWs) bands (ev): -28.3162 -28.3162 -11.1869 -11.1869 -10.0646 -10.0646 -10.0549 -10.0549 0.7313 0.7313 0.7931 0.7931 1.7235 1.7235 2.8991 2.8991 3.8326 3.8326 5.1046 5.1046 5.4371 5.4371 7.8575 7.8575 8.6751 8.6751 8.9091 8.9091 11.0681 11.0681 k = 0.5000 0.2851 0.8454 ( 3154 PWs) bands (ev): -28.3162 -28.3162 -11.1869 -11.1869 -10.0646 -10.0646 -10.0549 -10.0549 0.7313 0.7313 0.7931 0.7931 1.7235 1.7235 2.8991 2.8991 3.8326 3.8326 5.1046 5.1046 5.4371 5.4371 7.8575 7.8575 8.6751 8.6751 8.9091 8.9091 11.0681 11.0681 k = 0.5000 0.2851 0.8253 ( 3152 PWs) bands (ev): -28.3163 -28.3163 -11.1864 -11.1864 -10.0634 -10.0634 -10.0549 -10.0549 0.6226 0.6226 0.8027 0.8027 1.7462 1.7462 3.0527 3.0527 3.7799 3.7799 5.1528 5.1528 5.4602 5.4602 7.8486 7.8486 8.6742 8.6742 8.9459 8.9459 11.0986 11.0986 k = 0.5000 0.2851 0.8051 ( 3152 PWs) bands (ev): -28.3164 -28.3164 -11.1859 -11.1859 -10.0621 -10.0621 -10.0549 -10.0549 0.5163 0.5163 0.8126 0.8126 1.7715 1.7715 3.2088 3.2088 3.7268 3.7268 5.2037 5.2037 5.4860 5.4860 7.8396 7.8396 8.6734 8.6734 8.9793 8.9793 11.0688 11.0688 k = 0.5000 0.2851 0.7850 ( 3160 PWs) bands (ev): -28.3166 -28.3166 -11.1853 -11.1853 -10.0606 -10.0606 -10.0549 -10.0549 0.4126 0.4126 0.8227 0.8227 1.7994 1.7994 3.3673 3.3673 3.6739 3.6739 5.2570 5.2570 5.5145 5.5145 7.8306 7.8306 8.6726 8.6726 9.0070 9.0070 11.0257 11.0257 k = 0.5000 0.2851 0.7649 ( 3156 PWs) bands (ev): -28.3167 -28.3167 -11.1846 -11.1846 -10.0590 -10.0590 -10.0549 -10.0549 0.3116 0.3116 0.8327 0.8327 1.8300 1.8300 3.5282 3.5282 3.6222 3.6222 5.3127 5.3127 5.5456 5.5456 7.8220 7.8220 8.6718 8.6718 9.0268 9.0268 10.9981 10.9981 k = 0.5000 0.2851 0.7448 ( 3162 PWs) bands (ev): -28.3168 -28.3168 -11.1839 -11.1839 -10.0573 -10.0573 -10.0549 -10.0549 0.2132 0.2132 0.8421 0.8421 1.8631 1.8631 3.5722 3.5722 3.6915 3.6915 5.3707 5.3707 5.5793 5.5793 7.8140 7.8140 8.6710 8.6710 9.0370 9.0370 10.9880 10.9880 k = 0.5000 0.2851 0.7246 ( 3162 PWs) bands (ev): -28.3169 -28.3169 -11.1831 -11.1831 -10.0556 -10.0556 -10.0548 -10.0548 0.1174 0.1174 0.8507 0.8507 1.8989 1.8989 3.5249 3.5249 3.8571 3.8571 5.4310 5.4310 5.6157 5.6157 7.8068 7.8068 8.6702 8.6702 9.0364 9.0364 10.9959 10.9959 k = 0.5000 0.2851 0.7045 ( 3158 PWs) bands (ev): -28.3171 -28.3171 -11.1823 -11.1823 -10.0549 -10.0549 -10.0535 -10.0535 0.0243 0.0243 0.8582 0.8582 1.9373 1.9373 3.4809 3.4809 4.0248 4.0248 5.4935 5.4935 5.6548 5.6548 7.8006 7.8006 8.6691 8.6691 9.0248 9.0248 10.9950 10.9950 k = 0.5000 0.2851 0.6844 ( 3154 PWs) bands (ev): -28.3172 -28.3172 -11.1815 -11.1815 -10.0549 -10.0549 -10.0515 -10.0515 -0.0662 -0.0662 0.8642 0.8642 1.9782 1.9782 3.4408 3.4408 4.1946 4.1946 5.5582 5.5582 5.6965 5.6965 7.7956 7.7956 8.6675 8.6675 9.0027 9.0027 10.8158 10.8158 k = 0.5000 0.2851 0.6642 ( 3152 PWs) bands (ev): -28.3174 -28.3174 -11.1806 -11.1806 -10.0549 -10.0549 -10.0494 -10.0494 -0.1540 -0.1540 0.8683 0.8683 2.0218 2.0218 3.4052 3.4052 4.3665 4.3665 5.6249 5.6249 5.7408 5.7408 7.7921 7.7921 8.6650 8.6650 8.9713 8.9713 10.6357 10.6357 k = 0.5000 0.2851 0.6441 ( 3156 PWs) bands (ev): -28.3176 -28.3176 -11.1797 -11.1797 -10.0548 -10.0548 -10.0472 -10.0472 -0.2391 -0.2391 0.8702 0.8702 2.0680 2.0680 3.3748 3.3748 4.5403 4.5403 5.6935 5.6935 5.7877 5.7877 7.7903 7.7903 8.6612 8.6612 8.9323 8.9323 10.4573 10.4573 k = 0.5000 0.2851 0.6240 ( 3162 PWs) bands (ev): -28.3177 -28.3177 -11.1787 -11.1787 -10.0548 -10.0548 -10.0449 -10.0449 -0.3216 -0.3216 0.8697 0.8697 2.1168 2.1168 3.3500 3.3500 4.7160 4.7160 5.7640 5.7640 5.8373 5.8373 7.7904 7.7904 8.6551 8.6551 8.8874 8.8874 10.2822 10.2822 k = 0.5000 0.2851 0.6039 ( 3170 PWs) bands (ev): -28.3179 -28.3179 -11.1777 -11.1777 -10.0547 -10.0547 -10.0425 -10.0425 -0.4014 -0.4014 0.8664 0.8664 2.1682 2.1682 3.3313 3.3313 4.8933 4.8933 5.8360 5.8360 5.8895 5.8895 7.7926 7.7926 8.6456 8.6456 8.8382 8.8382 10.1122 10.1122 k = 0.5000 0.2851 0.5837 ( 3170 PWs) bands (ev): -28.3181 -28.3181 -11.1767 -11.1767 -10.0547 -10.0547 -10.0401 -10.0401 -0.4785 -0.4785 0.8602 0.8602 2.2222 2.2222 3.3192 3.3192 5.0722 5.0722 5.9095 5.9095 5.9443 5.9443 7.7972 7.7972 8.6308 8.6308 8.7863 8.7863 9.9497 9.9497 k = 0.5000 0.2851 0.5636 ( 3170 PWs) bands (ev): -28.3183 -28.3183 -11.1757 -11.1757 -10.0546 -10.0546 -10.0376 -10.0376 -0.5529 -0.5529 0.8509 0.8509 2.2787 2.2787 3.3138 3.3138 5.2524 5.2524 5.9840 5.9840 6.0017 6.0017 7.8045 7.8045 8.6083 8.6083 8.7330 8.7330 9.7976 9.7976 k = 0.5000 0.2851 0.5435 ( 3168 PWs) bands (ev): -28.3185 -28.3185 -11.1747 -11.1747 -10.0545 -10.0545 -10.0350 -10.0350 -0.6247 -0.6247 0.8385 0.8385 2.3379 2.3379 3.3155 3.3155 5.4337 5.4337 6.0586 6.0586 6.0624 6.0624 7.8146 7.8146 8.5747 8.5747 8.6794 8.6794 9.6595 9.6595 k = 0.5000 0.2851 0.5233 ( 3176 PWs) bands (ev): -28.3187 -28.3187 -11.1736 -11.1736 -10.0544 -10.0544 -10.0324 -10.0324 -0.6938 -0.6938 0.8231 0.8231 2.3997 2.3997 3.3241 3.3241 5.6158 5.6158 6.1238 6.1238 6.1352 6.1352 7.8279 7.8279 8.5261 8.5261 8.6264 8.6264 9.5399 9.5399 k = 0.5000 0.2851 0.5032 ( 3172 PWs) bands (ev): -28.3188 -28.3188 -11.1726 -11.1726 -10.0543 -10.0543 -10.0298 -10.0298 -0.7603 -0.7603 0.8048 0.8048 2.4640 2.4640 3.3398 3.3398 5.7983 5.7983 6.1890 6.1890 6.2106 6.2106 7.8449 7.8449 8.4586 8.4586 8.5747 8.5747 9.4426 9.4426 k = 0.5000 0.2851 0.4831 ( 3168 PWs) bands (ev): -28.3190 -28.3190 -11.1715 -11.1715 -10.0542 -10.0542 -10.0271 -10.0271 -0.8241 -0.8241 0.7837 0.7837 2.5309 2.5309 3.3624 3.3624 5.9806 5.9806 6.2566 6.2566 6.2852 6.2852 7.8659 7.8659 8.3703 8.3703 8.5247 8.5247 9.3698 9.3698 k = 0.5000 0.2851 0.4630 ( 3176 PWs) bands (ev): -28.3192 -28.3192 -11.1705 -11.1705 -10.0541 -10.0541 -10.0245 -10.0245 -0.8852 -0.8852 0.7602 0.7602 2.6004 2.6004 3.3918 3.3918 6.1622 6.1622 6.3267 6.3267 6.3583 6.3583 7.8916 7.8916 8.2622 8.2622 8.4767 8.4767 9.3207 9.3207 k = 0.5000 0.2851 0.4428 ( 3184 PWs) bands (ev): -28.3194 -28.3194 -11.1694 -11.1694 -10.0540 -10.0540 -10.0218 -10.0218 -0.9437 -0.9437 0.7346 0.7346 2.6725 2.6725 3.4277 3.4277 6.3420 6.3420 6.3994 6.3994 6.4294 6.4294 7.9227 7.9227 8.1376 8.1376 8.4304 8.4304 9.2921 9.2921 k = 0.5000 0.2851 0.4227 ( 3190 PWs) bands (ev): -28.3196 -28.3196 -11.1684 -11.1684 -10.0539 -10.0539 -10.0191 -10.0191 -0.9996 -0.9996 0.7072 0.7072 2.7471 2.7471 3.4697 3.4697 6.4739 6.4739 6.4961 6.4961 6.5211 6.5211 7.9599 7.9599 8.0009 8.0009 8.3849 8.3849 9.2800 9.2800 k = 0.5000 0.2851 0.4026 ( 3194 PWs) bands (ev): -28.3198 -28.3198 -11.1673 -11.1673 -10.0537 -10.0537 -10.0165 -10.0165 -1.0528 -1.0528 0.6783 0.6783 2.8243 2.8243 3.5175 3.5175 6.5512 6.5512 6.5610 6.5610 6.6934 6.6934 7.8551 7.8551 8.0055 8.0055 8.3389 8.3389 9.2807 9.2807 k = 0.5000 0.2851 0.3824 ( 3206 PWs) bands (ev): -28.3200 -28.3200 -11.1663 -11.1663 -10.0536 -10.0536 -10.0139 -10.0139 -1.1033 -1.1033 0.6484 0.6484 2.9041 2.9041 3.5709 3.5709 6.6191 6.6191 6.6320 6.6320 6.8605 6.8605 7.7041 7.7041 8.0599 8.0599 8.2900 8.2900 9.2913 9.2913 k = 0.5000 0.2851 0.3623 ( 3202 PWs) bands (ev): -28.3201 -28.3201 -11.1653 -11.1653 -10.0534 -10.0534 -10.0113 -10.0113 -1.1513 -1.1513 0.6179 0.6179 2.9864 2.9864 3.6292 3.6292 6.6729 6.6729 6.7139 6.7139 7.0194 7.0194 7.5497 7.5497 8.1254 8.1254 8.2352 8.2352 9.3092 9.3092 k = 0.5000 0.2851 0.3422 ( 3202 PWs) bands (ev): -28.3203 -28.3203 -11.1644 -11.1644 -10.0533 -10.0533 -10.0088 -10.0088 -1.1966 -1.1966 0.5870 0.5870 3.0713 3.0713 3.6923 3.6923 6.7201 6.7201 6.7983 6.7983 7.1675 7.1675 7.3934 7.3934 8.1687 8.1687 8.2066 8.2066 9.3112 9.3112 k = 0.5000 0.2851 0.3221 ( 3192 PWs) bands (ev): -28.3205 -28.3205 -11.1634 -11.1634 -10.0531 -10.0531 -10.0064 -10.0064 -1.2393 -1.2393 0.5562 0.5562 3.1587 3.1587 3.7596 3.7596 6.7607 6.7607 6.8849 6.8849 7.2364 7.2364 7.3025 7.3025 8.0937 8.0937 8.2993 8.2993 9.2647 9.2647 k = 0.5000 0.2851 0.3019 ( 3192 PWs) bands (ev): -28.3206 -28.3206 -11.1625 -11.1625 -10.0530 -10.0530 -10.0040 -10.0040 -1.2794 -1.2794 0.5257 0.5257 3.2486 3.2486 3.8307 3.8307 6.7945 6.7945 6.9736 6.9736 7.0794 7.0794 7.4230 7.4230 8.0047 8.0047 8.4088 8.4088 9.2444 9.2444 k = 0.5000 0.2851 0.2818 ( 3192 PWs) bands (ev): -28.3208 -28.3208 -11.1617 -11.1617 -10.0528 -10.0528 -10.0018 -10.0018 -1.3168 -1.3168 0.4959 0.4959 3.3411 3.3411 3.9051 3.9051 6.8217 6.8217 6.9226 6.9226 7.0647 7.0647 7.5289 7.5289 7.9040 7.9040 8.5324 8.5324 9.2517 9.2517 k = 0.5000 0.2851 0.2617 ( 3192 PWs) bands (ev): -28.3209 -28.3209 -11.1608 -11.1608 -10.0527 -10.0527 -9.9996 -9.9996 -1.3517 -1.3517 0.4671 0.4671 3.4361 3.4361 3.9823 3.9823 6.7668 6.7668 6.8428 6.8428 7.1573 7.1573 7.6214 7.6214 7.7941 7.7941 8.6669 8.6669 9.2841 9.2841 k = 0.5000 0.2851 0.2415 ( 3196 PWs) bands (ev): -28.3210 -28.3210 -11.1601 -11.1601 -10.0525 -10.0525 -9.9975 -9.9975 -1.3839 -1.3839 0.4394 0.4394 3.5336 3.5336 4.0619 4.0619 6.6126 6.6126 6.8581 6.8581 7.2518 7.2518 7.6780 7.6780 7.7029 7.7029 8.8067 8.8067 9.3383 9.3383 k = 0.5000 0.2851 0.2214 ( 3198 PWs) bands (ev): -28.3212 -28.3212 -11.1593 -11.1593 -10.0524 -10.0524 -9.9956 -9.9956 -1.4136 -1.4136 0.4132 0.4132 3.6336 3.6336 4.1431 4.1431 6.4599 6.4599 6.8683 6.8683 7.3477 7.3477 7.5588 7.5588 7.7754 7.7754 8.9439 8.9439 9.4110 9.4111 k = 0.5000 0.2851 0.2013 ( 3202 PWs) bands (ev): -28.3213 -28.3213 -11.1587 -11.1587 -10.0522 -10.0522 -9.9938 -9.9938 -1.4406 -1.4406 0.3886 0.3886 3.7360 3.7360 4.2254 4.2254 6.3088 6.3088 6.8742 6.8742 7.4369 7.4369 7.4471 7.4471 7.8411 7.8411 9.0681 9.0681 9.4994 9.4994 k = 0.5000 0.2851 0.1812 ( 3208 PWs) bands (ev): -28.3214 -28.3214 -11.1580 -11.1580 -10.0521 -10.0521 -9.9921 -9.9921 -1.4651 -1.4651 0.3659 0.3659 3.8410 3.8410 4.3078 4.3078 6.1596 6.1596 6.8760 6.8760 7.3212 7.3212 7.5431 7.5431 7.9015 7.9015 9.1664 9.1664 9.6007 9.6007 k = 0.5000 0.2851 0.1610 ( 3208 PWs) bands (ev): -28.3215 -28.3215 -11.1575 -11.1575 -10.0520 -10.0520 -9.9906 -9.9906 -1.4870 -1.4870 0.3451 0.3451 3.9483 3.9483 4.3895 4.3895 6.0125 6.0125 6.8736 6.8736 7.2086 7.2086 7.6414 7.6414 7.9576 7.9576 9.2279 9.2279 9.7127 9.7127 k = 0.5000 0.2851 0.1409 ( 3200 PWs) bands (ev): -28.3216 -28.3216 -11.1570 -11.1570 -10.0519 -10.0519 -9.9893 -9.9893 -1.5063 -1.5063 0.3264 0.3264 4.0579 4.0579 4.4692 4.4692 5.8675 5.8675 6.8657 6.8657 7.1048 7.1048 7.7393 7.7393 8.0098 8.0098 9.2522 9.2522 9.8012 9.8012 k = 0.5000 0.2851 0.1208 ( 3204 PWs) bands (ev): -28.3216 -28.3216 -11.1565 -11.1565 -10.0518 -10.0518 -9.9881 -9.9881 -1.5230 -1.5230 0.3100 0.3100 4.1699 4.1699 4.5454 4.5454 5.7248 5.7248 6.8474 6.8474 7.0175 7.0175 7.8356 7.8356 8.0580 8.0580 9.2487 9.2487 9.7121 9.7121 k = 0.5000 0.2851 0.1006 ( 3206 PWs) bands (ev): -28.3217 -28.3217 -11.1562 -11.1562 -10.0517 -10.0517 -9.9871 -9.9871 -1.5372 -1.5372 0.2960 0.2960 4.2840 4.2840 4.6163 4.6163 5.5846 5.5846 6.8094 6.8094 6.9584 6.9584 7.9288 7.9288 8.1019 8.1019 9.2292 9.2292 9.5955 9.5955 k = 0.5000 0.2851 0.0805 ( 3200 PWs) bands (ev): -28.3218 -28.3218 -11.1558 -11.1558 -10.0516 -10.0516 -9.9862 -9.9862 -1.5487 -1.5487 0.2844 0.2844 4.3999 4.3999 4.6797 4.6797 5.4473 5.4473 6.7530 6.7530 6.9291 6.9291 8.0162 8.0162 8.1407 8.1407 9.2031 9.2031 9.4886 9.4886 k = 0.5000 0.2851 0.0604 ( 3204 PWs) bands (ev): -28.3218 -28.3218 -11.1556 -11.1556 -10.0516 -10.0516 -9.9856 -9.9856 -1.5577 -1.5577 0.2753 0.2753 4.5172 4.5172 4.7332 4.7332 5.3133 5.3133 6.6952 6.6952 6.9157 6.9157 8.0942 8.0942 8.1733 8.1733 9.1768 9.1768 9.3952 9.3952 k = 0.5000 0.2851 0.0403 ( 3204 PWs) bands (ev): -28.3218 -28.3218 -11.1554 -11.1554 -10.0516 -10.0516 -9.9851 -9.9851 -1.5642 -1.5642 0.2687 0.2687 4.6341 4.6341 4.7741 4.7741 5.1844 5.1844 6.6482 6.6482 6.9089 6.9089 8.1572 8.1572 8.1987 8.1987 9.1548 9.1548 9.3205 9.3205 k = 0.5000 0.2851 0.0201 ( 3204 PWs) bands (ev): -28.3219 -28.3219 -11.1553 -11.1553 -10.0515 -10.0515 -9.9848 -9.9848 -1.5680 -1.5680 0.2648 0.2648 4.7440 4.7440 4.8002 4.8002 5.0670 5.0670 6.6180 6.6180 6.9056 6.9056 8.1971 8.1971 8.2168 8.2168 9.1403 9.1403 9.2714 9.2714 k = 0.5000 0.2851-0.0000 ( 3214 PWs) bands (ev): -28.3219 -28.3219 -11.1553 -11.1553 -10.0515 -10.0515 -9.9847 -9.9847 -1.5693 -1.5693 0.2635 0.2635 4.8019 4.8019 4.8141 4.8141 5.0016 5.0016 6.6076 6.6076 6.9046 6.9046 8.2090 8.2090 8.2253 8.2253 9.1352 9.1352 9.2541 9.2541 k = 0.0000 0.0000 1.0095 ( 3144 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7500 0.7500 1.6141 1.6141 1.6368 1.6368 1.8439 1.8439 4.1033 4.1033 4.8731 4.8731 5.3492 5.3492 7.8987 7.8987 8.6819 8.6819 8.7076 8.7076 10.9207 10.9207 k = 0.0167 0.0095 1.0095 ( 3146 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7503 0.7503 1.6142 1.6142 1.6367 1.6367 1.8428 1.8428 4.1057 4.1057 4.8742 4.8742 5.3475 5.3475 7.8778 7.8778 8.6858 8.6858 8.7325 8.7325 10.9080 10.9080 k = 0.0333 0.0190 1.0095 ( 3144 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7514 0.7514 1.6143 1.6143 1.6366 1.6366 1.8395 1.8395 4.1129 4.1129 4.8773 4.8773 5.3425 5.3425 7.8217 7.8217 8.6989 8.6989 8.7991 8.7991 10.8709 10.8709 k = 0.0500 0.0285 1.0095 ( 3140 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7531 0.7531 1.6145 1.6145 1.6364 1.6364 1.8342 1.8342 4.1247 4.1247 4.8824 4.8824 5.3342 5.3342 7.7434 7.7434 8.7213 8.7213 8.8941 8.8941 10.8128 10.8128 k = 0.0667 0.0380 1.0095 ( 3138 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7554 0.7554 1.6149 1.6149 1.6361 1.6361 1.8270 1.8270 4.1406 4.1406 4.8895 4.8895 5.3229 5.3229 7.6539 7.6539 8.7525 8.7525 9.0067 9.0067 10.7375 10.7375 k = 0.0833 0.0475 1.0095 ( 3124 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7582 0.7582 1.6153 1.6153 1.6357 1.6357 1.8185 1.8185 4.1599 4.1599 4.8986 4.8986 5.3088 5.3088 7.5604 7.5604 8.7922 8.7922 9.1297 9.1297 10.6493 10.6493 k = 0.1000 0.0570 1.0095 ( 3132 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7613 0.7613 1.6157 1.6157 1.6353 1.6353 1.8088 1.8088 4.1820 4.1820 4.9097 4.9097 5.2922 5.2922 7.4674 7.4674 8.8401 8.8401 9.2583 9.2583 10.5515 10.5515 k = 0.1167 0.0665 1.0095 ( 3144 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7648 0.7648 1.6163 1.6163 1.6348 1.6348 1.7985 1.7985 4.2060 4.2060 4.9225 4.9225 5.2733 5.2733 7.3779 7.3779 8.8957 8.8957 9.3892 9.3892 10.4472 10.4472 k = 0.1333 0.0760 1.0095 ( 3148 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7684 0.7684 1.6168 1.6168 1.6342 1.6342 1.7881 1.7881 4.2308 4.2308 4.9372 4.9372 5.2527 5.2527 7.2941 7.2941 8.9587 8.9587 9.5196 9.5196 10.3385 10.3385 k = 0.1500 0.0855 1.0095 ( 3148 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7720 0.7720 1.6175 1.6175 1.6336 1.6336 1.7778 1.7778 4.2555 4.2555 4.9535 4.9535 5.2305 5.2305 7.2177 7.2177 9.0286 9.0286 9.6467 9.6467 10.2273 10.2273 k = 0.1667 0.0950 1.0095 ( 3164 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7754 0.7754 1.6181 1.6181 1.6331 1.6331 1.7683 1.7683 4.2790 4.2790 4.9714 4.9714 5.2072 5.2072 7.1502 7.1502 9.1048 9.1048 9.7672 9.7672 10.1152 10.1152 k = 0.1833 0.1045 1.0095 ( 3164 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7784 0.7784 1.6187 1.6187 1.6325 1.6325 1.7599 1.7599 4.3001 4.3001 4.9907 4.9907 5.1832 5.1832 7.0929 7.0929 9.1871 9.1871 9.8760 9.8760 10.0046 10.0046 k = 0.2000 0.1140 1.0095 ( 3166 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7809 0.7809 1.6192 1.6192 1.6319 1.6319 1.7529 1.7529 4.3178 4.3178 5.0111 5.0111 5.1589 5.1589 7.0470 7.0470 9.2747 9.2747 9.8854 9.8854 9.9795 9.9795 k = 0.2167 0.1235 1.0095 ( 3166 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7828 0.7828 1.6197 1.6197 1.6315 1.6315 1.7477 1.7477 4.3312 4.3312 5.0323 5.0323 5.1348 5.1348 7.0134 7.0134 9.3673 9.3673 9.7784 9.7784 10.0521 10.0521 k = 0.2333 0.1330 1.0095 ( 3160 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7840 0.7840 1.6200 1.6200 1.6312 1.6312 1.7445 1.7445 4.3395 4.3395 5.0532 5.0532 5.1122 5.1122 6.9930 6.9930 9.4638 9.4638 9.6718 9.6718 10.1004 10.1004 k = 0.2500 0.1425 1.0095 ( 3156 PWs) bands (ev): -28.3159 -28.3159 -11.1890 -11.1890 -10.0692 -10.0692 -10.0550 -10.0550 0.7845 0.7845 1.6202 1.6202 1.6310 1.6310 1.7434 1.7434 4.3424 4.3424 5.0662 5.0662 5.0985 5.0985 6.9861 6.9861 9.5479 9.5479 9.5843 9.5843 10.1172 10.1172 Writing output data file SrAl4.save init_run : 0.25s CPU 0.38s WALL ( 1 calls) electrons : 127.31s CPU 129.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 127.30s CPU 129.05s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 326 calls) cegterg : 114.78s CPU 116.14s WALL ( 583 calls) Called by sum_band: Called by *egterg: h_psi : 83.06s CPU 84.10s WALL ( 9864 calls) s_psi : 4.36s CPU 4.30s WALL ( 9864 calls) g_psi : 0.09s CPU 0.12s WALL ( 8955 calls) cdiaghg : 30.32s CPU 30.53s WALL ( 9281 calls) cegterg:over : 2.38s CPU 2.47s WALL ( 8955 calls) cegterg:upda : 1.90s CPU 2.04s WALL ( 8955 calls) cegterg:last : 1.15s CPU 1.18s WALL ( 1531 calls) cdiaghg:chol : 1.78s CPU 1.71s WALL ( 9281 calls) cdiaghg:inve : 0.56s CPU 0.66s WALL ( 9281 calls) cdiaghg:para : 2.05s CPU 1.89s WALL ( 18562 calls) Called by h_psi: h_psi:vloc : 73.87s CPU 74.95s WALL ( 9864 calls) h_psi:vnl : 9.08s CPU 9.06s WALL ( 9864 calls) add_vuspsi : 4.95s CPU 4.86s WALL ( 9864 calls) General routines calbec : 4.08s CPU 4.17s WALL ( 9864 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 69.29s CPU 70.47s WALL ( 555984 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.11s WALL ( 652 calls) Parallel routines fft_scatter : 20.76s CPU 20.86s WALL ( 556007 calls) PWSCF : 2m16.79s CPU 2m29.80s WALL This run was terminated on: 18:37:46 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=