Program PWSCF v.5.1.1 starts on 15Oct2015 at 5:23:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BAsO4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 23 7 938 404 64 Max 42 24 8 940 425 67 Sum 1979 1141 337 45065 19801 3131 bravais-lattice index = 14 lattice parameter (alat) = 8.7589 a.u. unit-cell volume = 455.7220 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.758892 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.537460 celldm(5)= -0.537460 celldm(6)= 0.074920 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.074920 0.997190 0.000000 ) a(3) = ( -0.537460 -0.498595 0.680103 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.075131 0.735183 ) b(2) = ( 0.000000 1.002818 0.735183 ) b(3) = ( 0.000000 0.000000 1.470365 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) B 3.00 10.81100 B( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 372 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 2) = ( 0.0000000 0.0000000 0.0147037), wk = 0.0026882 k( 3) = ( 0.0000000 0.0000000 0.0294073), wk = 0.0026882 k( 4) = ( 0.0000000 0.0000000 0.0441110), wk = 0.0026882 k( 5) = ( 0.0000000 0.0000000 0.0588146), wk = 0.0026882 k( 6) = ( 0.0000000 0.0000000 0.0735183), wk = 0.0026882 k( 7) = ( 0.0000000 0.0000000 0.0882219), wk = 0.0026882 k( 8) = ( 0.0000000 0.0000000 0.1029256), wk = 0.0026882 k( 9) = ( 0.0000000 0.0000000 0.1176292), wk = 0.0026882 k( 10) = ( 0.0000000 0.0000000 0.1323329), wk = 0.0026882 k( 11) = ( 0.0000000 0.0000000 0.1470365), wk = 0.0026882 k( 12) = ( 0.0000000 0.0000000 0.1617402), wk = 0.0026882 k( 13) = ( 0.0000000 0.0000000 0.1764439), wk = 0.0026882 k( 14) = ( 0.0000000 0.0000000 0.1911475), wk = 0.0026882 k( 15) = ( 0.0000000 0.0000000 0.2058512), wk = 0.0026882 k( 16) = ( 0.0000000 0.0000000 0.2205548), wk = 0.0026882 k( 17) = ( 0.0000000 0.0000000 0.2352585), wk = 0.0026882 k( 18) = ( 0.0000000 0.0000000 0.2499621), wk = 0.0026882 k( 19) = ( 0.0000000 0.0000000 0.2646658), wk = 0.0026882 k( 20) = ( 0.0000000 0.0000000 0.2793694), wk = 0.0026882 k( 21) = ( 0.0000000 0.0000000 0.2940731), wk = 0.0026882 k( 22) = ( 0.0000000 0.0000000 0.3087767), wk = 0.0026882 k( 23) = ( 0.0000000 0.0000000 0.3234804), wk = 0.0026882 k( 24) = ( 0.0000000 0.0000000 0.3381841), wk = 0.0026882 k( 25) = ( 0.0000000 0.0000000 0.3528877), wk = 0.0026882 k( 26) = ( 0.0000000 0.0000000 0.3675914), wk = 0.0026882 k( 27) = ( 0.0000000 0.0000000 0.3822950), wk = 0.0026882 k( 28) = ( 0.0000000 0.0000000 0.3969987), wk = 0.0026882 k( 29) = ( 0.0000000 0.0000000 0.4117023), wk = 0.0026882 k( 30) = ( 0.0000000 0.0000000 0.4264060), wk = 0.0026882 k( 31) = ( 0.0000000 0.0000000 0.4411096), wk = 0.0026882 k( 32) = ( 0.0000000 0.0000000 0.4558133), wk = 0.0026882 k( 33) = ( 0.0000000 0.0000000 0.4705169), wk = 0.0026882 k( 34) = ( 0.0000000 0.0000000 0.4852206), wk = 0.0026882 k( 35) = ( 0.0000000 0.0000000 0.4999243), wk = 0.0026882 k( 36) = ( 0.0000000 0.0000000 0.5146279), wk = 0.0026882 k( 37) = ( 0.0000000 0.0000000 0.5293316), wk = 0.0026882 k( 38) = ( 0.0000000 0.0000000 0.5440352), wk = 0.0026882 k( 39) = ( 0.0000000 0.0000000 0.5587389), wk = 0.0026882 k( 40) = ( 0.0000000 0.0000000 0.5734425), wk = 0.0026882 k( 41) = ( 0.0000000 0.0000000 0.5881462), wk = 0.0026882 k( 42) = ( 0.0000000 0.0000000 0.6028498), wk = 0.0026882 k( 43) = ( 0.0000000 0.0000000 0.6175535), wk = 0.0026882 k( 44) = ( 0.0000000 0.0000000 0.6322571), wk = 0.0026882 k( 45) = ( 0.0000000 0.0000000 0.6469608), wk = 0.0026882 k( 46) = ( 0.0000000 0.0000000 0.6616645), wk = 0.0026882 k( 47) = ( 0.0000000 0.0000000 0.6763681), wk = 0.0026882 k( 48) = ( 0.0000000 0.0000000 0.6910718), wk = 0.0026882 k( 49) = ( 0.0000000 0.0000000 0.7057754), wk = 0.0026882 k( 50) = ( 0.0000000 0.0000000 0.7204791), wk = 0.0026882 k( 51) = ( 0.0000000 0.0000000 0.7351827), wk = 0.0026882 k( 52) = ( 0.0000000 0.0000000 0.7351827), wk = 0.0026882 k( 53) = ( -0.0097796 0.0105419 0.7351827), wk = 0.0026882 k( 54) = ( -0.0195592 0.0210838 0.7351827), wk = 0.0026882 k( 55) = ( -0.0293388 0.0316257 0.7351827), wk = 0.0026882 k( 56) = ( -0.0391184 0.0421676 0.7351827), wk = 0.0026882 k( 57) = ( -0.0488980 0.0527095 0.7351827), wk = 0.0026882 k( 58) = ( -0.0586776 0.0632514 0.7351827), wk = 0.0026882 k( 59) = ( -0.0684571 0.0737933 0.7351827), wk = 0.0026882 k( 60) = ( -0.0782367 0.0843352 0.7351827), wk = 0.0026882 k( 61) = ( -0.0880163 0.0948771 0.7351827), wk = 0.0026882 k( 62) = ( -0.0977959 0.1054190 0.7351827), wk = 0.0026882 k( 63) = ( -0.1075755 0.1159609 0.7351827), wk = 0.0026882 k( 64) = ( -0.1173551 0.1265028 0.7351827), wk = 0.0026882 k( 65) = ( -0.1271347 0.1370447 0.7351827), wk = 0.0026882 k( 66) = ( -0.1369143 0.1475866 0.7351827), wk = 0.0026882 k( 67) = ( -0.1466939 0.1581285 0.7351827), wk = 0.0026882 k( 68) = ( -0.1564735 0.1686704 0.7351827), wk = 0.0026882 k( 69) = ( -0.1662531 0.1792123 0.7351827), wk = 0.0026882 k( 70) = ( -0.1760327 0.1897543 0.7351827), wk = 0.0026882 k( 71) = ( -0.1858122 0.2002962 0.7351827), wk = 0.0026882 k( 72) = ( -0.1955918 0.2108381 0.7351827), wk = 0.0026882 k( 73) = ( -0.2053714 0.2213800 0.7351827), wk = 0.0026882 k( 74) = ( -0.2151510 0.2319219 0.7351827), wk = 0.0026882 k( 75) = ( -0.2151510 0.2319219 0.7351827), wk = 0.0026882 k( 76) = ( -0.2219331 0.2392326 0.7252105), wk = 0.0026882 k( 77) = ( -0.2287153 0.2465434 0.7152383), wk = 0.0026882 k( 78) = ( -0.2354974 0.2538542 0.7052661), wk = 0.0026882 k( 79) = ( -0.2422795 0.2611650 0.6952939), wk = 0.0026882 k( 80) = ( -0.2490616 0.2684758 0.6853218), wk = 0.0026882 k( 81) = ( -0.2558437 0.2757865 0.6753496), wk = 0.0026882 k( 82) = ( -0.2626258 0.2830973 0.6653774), wk = 0.0026882 k( 83) = ( -0.2694080 0.2904081 0.6554052), wk = 0.0026882 k( 84) = ( -0.2761901 0.2977189 0.6454330), wk = 0.0026882 k( 85) = ( -0.2829722 0.3050297 0.6354608), wk = 0.0026882 k( 86) = ( -0.2897543 0.3123404 0.6254886), wk = 0.0026882 k( 87) = ( -0.2965364 0.3196512 0.6155164), wk = 0.0026882 k( 88) = ( -0.3033186 0.3269620 0.6055442), wk = 0.0026882 k( 89) = ( -0.3101007 0.3342728 0.5955720), wk = 0.0026882 k( 90) = ( -0.3168828 0.3415836 0.5855998), wk = 0.0026882 k( 91) = ( -0.3236649 0.3488943 0.5756276), wk = 0.0026882 k( 92) = ( -0.3304470 0.3562051 0.5656554), wk = 0.0026882 k( 93) = ( -0.3372291 0.3635159 0.5556832), wk = 0.0026882 k( 94) = ( -0.3440113 0.3708267 0.5457111), wk = 0.0026882 k( 95) = ( -0.3507934 0.3781375 0.5357389), wk = 0.0026882 k( 96) = ( -0.3575755 0.3854482 0.5257667), wk = 0.0026882 k( 97) = ( -0.3575755 0.3854482 0.5257667), wk = 0.0026882 k( 98) = ( -0.3505642 0.3778904 0.5154575), wk = 0.0026882 k( 99) = ( -0.3435529 0.3703326 0.5051484), wk = 0.0026882 k( 100) = ( -0.3365417 0.3627748 0.4948392), wk = 0.0026882 k( 101) = ( -0.3295304 0.3552170 0.4845301), wk = 0.0026882 k( 102) = ( -0.3225191 0.3476592 0.4742209), wk = 0.0026882 k( 103) = ( -0.3155078 0.3401014 0.4639118), wk = 0.0026882 k( 104) = ( -0.3084965 0.3325436 0.4536026), wk = 0.0026882 k( 105) = ( -0.3014852 0.3249858 0.4432935), wk = 0.0026882 k( 106) = ( -0.2944739 0.3174280 0.4329843), wk = 0.0026882 k( 107) = ( -0.2874627 0.3098702 0.4226752), wk = 0.0026882 k( 108) = ( -0.2804514 0.3023124 0.4123660), wk = 0.0026882 k( 109) = ( -0.2734401 0.2947545 0.4020569), wk = 0.0026882 k( 110) = ( -0.2664288 0.2871967 0.3917477), wk = 0.0026882 k( 111) = ( -0.2594175 0.2796389 0.3814386), wk = 0.0026882 k( 112) = ( -0.2524062 0.2720811 0.3711294), wk = 0.0026882 k( 113) = ( -0.2453950 0.2645233 0.3608203), wk = 0.0026882 k( 114) = ( -0.2383837 0.2569655 0.3505111), wk = 0.0026882 k( 115) = ( -0.2313724 0.2494077 0.3402020), wk = 0.0026882 k( 116) = ( -0.2243611 0.2418499 0.3298928), wk = 0.0026882 k( 117) = ( -0.2173498 0.2342921 0.3195837), wk = 0.0026882 k( 118) = ( -0.2103385 0.2267343 0.3092745), wk = 0.0026882 k( 119) = ( -0.2033272 0.2191765 0.2989654), wk = 0.0026882 k( 120) = ( -0.1963160 0.2116186 0.2886562), wk = 0.0026882 k( 121) = ( -0.1893047 0.2040608 0.2783471), wk = 0.0026882 k( 122) = ( -0.1822934 0.1965030 0.2680379), wk = 0.0026882 k( 123) = ( -0.1752821 0.1889452 0.2577288), wk = 0.0026882 k( 124) = ( -0.1682708 0.1813874 0.2474196), wk = 0.0026882 k( 125) = ( -0.1612595 0.1738296 0.2371105), wk = 0.0026882 k( 126) = ( -0.1542483 0.1662718 0.2268013), wk = 0.0026882 k( 127) = ( -0.1472370 0.1587140 0.2164922), wk = 0.0026882 k( 128) = ( -0.1402257 0.1511562 0.2061830), wk = 0.0026882 k( 129) = ( -0.1332144 0.1435984 0.1958739), wk = 0.0026882 k( 130) = ( -0.1262031 0.1360406 0.1855647), wk = 0.0026882 k( 131) = ( -0.1191918 0.1284828 0.1752556), wk = 0.0026882 k( 132) = ( -0.1121806 0.1209249 0.1649464), wk = 0.0026882 k( 133) = ( -0.1051693 0.1133671 0.1546373), wk = 0.0026882 k( 134) = ( -0.0981580 0.1058093 0.1443281), wk = 0.0026882 k( 135) = ( -0.0911467 0.0982515 0.1340190), wk = 0.0026882 k( 136) = ( -0.0841354 0.0906937 0.1237098), wk = 0.0026882 k( 137) = ( -0.0771241 0.0831359 0.1134007), wk = 0.0026882 k( 138) = ( -0.0701128 0.0755781 0.1030915), wk = 0.0026882 k( 139) = ( -0.0631016 0.0680203 0.0927824), wk = 0.0026882 k( 140) = ( -0.0560903 0.0604625 0.0824732), wk = 0.0026882 k( 141) = ( -0.0490790 0.0529047 0.0721641), wk = 0.0026882 k( 142) = ( -0.0420677 0.0453469 0.0618549), wk = 0.0026882 k( 143) = ( -0.0350564 0.0377890 0.0515457), wk = 0.0026882 k( 144) = ( -0.0280451 0.0302312 0.0412366), wk = 0.0026882 k( 145) = ( -0.0210338 0.0226734 0.0309274), wk = 0.0026882 k( 146) = ( -0.0140226 0.0151156 0.0206183), wk = 0.0026882 k( 147) = ( -0.0070113 0.0075578 0.0103091), wk = 0.0026882 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 150) = ( 0.0106383 0.0098690 0.0000000), wk = 0.0026882 k( 151) = ( 0.0212766 0.0197380 0.0000000), wk = 0.0026882 k( 152) = ( 0.0319149 0.0296070 0.0000000), wk = 0.0026882 k( 153) = ( 0.0425532 0.0394761 0.0000000), wk = 0.0026882 k( 154) = ( 0.0531915 0.0493451 0.0000000), wk = 0.0026882 k( 155) = ( 0.0638298 0.0592141 0.0000000), wk = 0.0026882 k( 156) = ( 0.0744681 0.0690831 0.0000000), wk = 0.0026882 k( 157) = ( 0.0851064 0.0789521 0.0000000), wk = 0.0026882 k( 158) = ( 0.0957447 0.0888211 0.0000000), wk = 0.0026882 k( 159) = ( 0.1063830 0.0986902 0.0000000), wk = 0.0026882 k( 160) = ( 0.1170213 0.1085592 0.0000000), wk = 0.0026882 k( 161) = ( 0.1276596 0.1184282 0.0000000), wk = 0.0026882 k( 162) = ( 0.1382979 0.1282972 0.0000000), wk = 0.0026882 k( 163) = ( 0.1489362 0.1381662 0.0000000), wk = 0.0026882 k( 164) = ( 0.1595745 0.1480352 0.0000000), wk = 0.0026882 k( 165) = ( 0.1702128 0.1579043 0.0000000), wk = 0.0026882 k( 166) = ( 0.1808511 0.1677733 0.0000000), wk = 0.0026882 k( 167) = ( 0.1914894 0.1776423 0.0000000), wk = 0.0026882 k( 168) = ( 0.2021277 0.1875113 0.0000000), wk = 0.0026882 k( 169) = ( 0.2127660 0.1973803 0.0000000), wk = 0.0026882 k( 170) = ( 0.2234043 0.2072493 0.0000000), wk = 0.0026882 k( 171) = ( 0.2340425 0.2171183 0.0000000), wk = 0.0026882 k( 172) = ( 0.2446809 0.2269874 0.0000000), wk = 0.0026882 k( 173) = ( 0.2553191 0.2368564 0.0000000), wk = 0.0026882 k( 174) = ( 0.2659574 0.2467254 0.0000000), wk = 0.0026882 k( 175) = ( 0.2765957 0.2565944 0.0000000), wk = 0.0026882 k( 176) = ( 0.2872340 0.2664634 0.0000000), wk = 0.0026882 k( 177) = ( 0.2978723 0.2763324 0.0000000), wk = 0.0026882 k( 178) = ( 0.3085106 0.2862015 0.0000000), wk = 0.0026882 k( 179) = ( 0.3191489 0.2960705 0.0000000), wk = 0.0026882 k( 180) = ( 0.3297872 0.3059395 0.0000000), wk = 0.0026882 k( 181) = ( 0.3404255 0.3158085 0.0000000), wk = 0.0026882 k( 182) = ( 0.3510638 0.3256775 0.0000000), wk = 0.0026882 k( 183) = ( 0.3617021 0.3355465 0.0000000), wk = 0.0026882 k( 184) = ( 0.3723404 0.3454156 0.0000000), wk = 0.0026882 k( 185) = ( 0.3829787 0.3552846 0.0000000), wk = 0.0026882 k( 186) = ( 0.3936170 0.3651536 0.0000000), wk = 0.0026882 k( 187) = ( 0.4042553 0.3750226 0.0000000), wk = 0.0026882 k( 188) = ( 0.4148936 0.3848916 0.0000000), wk = 0.0026882 k( 189) = ( 0.4255319 0.3947606 0.0000000), wk = 0.0026882 k( 190) = ( 0.4361702 0.4046296 0.0000000), wk = 0.0026882 k( 191) = ( 0.4468085 0.4144987 0.0000000), wk = 0.0026882 k( 192) = ( 0.4574468 0.4243677 0.0000000), wk = 0.0026882 k( 193) = ( 0.4680851 0.4342367 0.0000000), wk = 0.0026882 k( 194) = ( 0.4787234 0.4441057 0.0000000), wk = 0.0026882 k( 195) = ( 0.4893617 0.4539747 0.0000000), wk = 0.0026882 k( 196) = ( 0.5000000 0.4638437 0.0000000), wk = 0.0026882 k( 197) = ( 0.5000000 0.4638437 0.0000000), wk = 0.0026882 k( 198) = ( 0.4932179 0.4711545 0.0099722), wk = 0.0026882 k( 199) = ( 0.4864358 0.4784653 0.0199444), wk = 0.0026882 k( 200) = ( 0.4796536 0.4857761 0.0299166), wk = 0.0026882 k( 201) = ( 0.4728715 0.4930869 0.0398888), wk = 0.0026882 k( 202) = ( 0.4660894 0.5003976 0.0498610), wk = 0.0026882 k( 203) = ( 0.4593073 0.5077084 0.0598332), wk = 0.0026882 k( 204) = ( 0.4525252 0.5150192 0.0698053), wk = 0.0026882 k( 205) = ( 0.4457430 0.5223300 0.0797775), wk = 0.0026882 k( 206) = ( 0.4389609 0.5296408 0.0897497), wk = 0.0026882 k( 207) = ( 0.4321788 0.5369515 0.0997219), wk = 0.0026882 k( 208) = ( 0.4253967 0.5442623 0.1096941), wk = 0.0026882 k( 209) = ( 0.4186146 0.5515731 0.1196663), wk = 0.0026882 k( 210) = ( 0.4118325 0.5588839 0.1296385), wk = 0.0026882 k( 211) = ( 0.4050503 0.5661946 0.1396107), wk = 0.0026882 k( 212) = ( 0.3982682 0.5735054 0.1495829), wk = 0.0026882 k( 213) = ( 0.3914861 0.5808162 0.1595551), wk = 0.0026882 k( 214) = ( 0.3847040 0.5881270 0.1695273), wk = 0.0026882 k( 215) = ( 0.3779219 0.5954378 0.1794995), wk = 0.0026882 k( 216) = ( 0.3711397 0.6027486 0.1894717), wk = 0.0026882 k( 217) = ( 0.3643576 0.6100593 0.1994439), wk = 0.0026882 k( 218) = ( 0.3575755 0.6173701 0.2094160), wk = 0.0026882 k( 219) = ( 0.3575755 0.6173701 0.2094160), wk = 0.0026882 k( 220) = ( 0.3448049 0.6132287 0.2150652), wk = 0.0026882 k( 221) = ( 0.3320344 0.6090872 0.2207143), wk = 0.0026882 k( 222) = ( 0.3192638 0.6049457 0.2263634), wk = 0.0026882 k( 223) = ( 0.3064933 0.6008043 0.2320125), wk = 0.0026882 k( 224) = ( 0.2937227 0.5966628 0.2376616), wk = 0.0026882 k( 225) = ( 0.2809522 0.5925213 0.2433108), wk = 0.0026882 k( 226) = ( 0.2681816 0.5883799 0.2489599), wk = 0.0026882 k( 227) = ( 0.2554111 0.5842384 0.2546090), wk = 0.0026882 k( 228) = ( 0.2426405 0.5800970 0.2602581), wk = 0.0026882 k( 229) = ( 0.2298700 0.5759555 0.2659072), wk = 0.0026882 k( 230) = ( 0.2170994 0.5718140 0.2715564), wk = 0.0026882 k( 231) = ( 0.2043289 0.5676726 0.2772055), wk = 0.0026882 k( 232) = ( 0.1915583 0.5635311 0.2828546), wk = 0.0026882 k( 233) = ( 0.1787877 0.5593896 0.2885037), wk = 0.0026882 k( 234) = ( 0.1660172 0.5552482 0.2941528), wk = 0.0026882 k( 235) = ( 0.1532467 0.5511067 0.2998019), wk = 0.0026882 k( 236) = ( 0.1404761 0.5469653 0.3054511), wk = 0.0026882 k( 237) = ( 0.1277055 0.5428238 0.3111002), wk = 0.0026882 k( 238) = ( 0.1149350 0.5386823 0.3167493), wk = 0.0026882 k( 239) = ( 0.1021644 0.5345409 0.3223984), wk = 0.0026882 k( 240) = ( 0.0893939 0.5303994 0.3280475), wk = 0.0026882 k( 241) = ( 0.0766233 0.5262579 0.3336967), wk = 0.0026882 k( 242) = ( 0.0638528 0.5221165 0.3393458), wk = 0.0026882 k( 243) = ( 0.0510822 0.5179750 0.3449949), wk = 0.0026882 k( 244) = ( 0.0383117 0.5138336 0.3506440), wk = 0.0026882 k( 245) = ( 0.0255411 0.5096921 0.3562931), wk = 0.0026882 k( 246) = ( 0.0127706 0.5055506 0.3619422), wk = 0.0026882 k( 247) = ( 0.0000000 0.5014092 0.3675914), wk = 0.0026882 k( 248) = ( 0.0000000 0.5014092 0.3675914), wk = 0.0026882 k( 249) = ( 0.0069444 0.4939234 0.3778022), wk = 0.0026882 k( 250) = ( 0.0138889 0.4864377 0.3880131), wk = 0.0026882 k( 251) = ( 0.0208333 0.4789519 0.3982240), wk = 0.0026882 k( 252) = ( 0.0277778 0.4714661 0.4084348), wk = 0.0026882 k( 253) = ( 0.0347222 0.4639804 0.4186457), wk = 0.0026882 k( 254) = ( 0.0416667 0.4564946 0.4288566), wk = 0.0026882 k( 255) = ( 0.0486111 0.4490089 0.4390675), wk = 0.0026882 k( 256) = ( 0.0555556 0.4415231 0.4492783), wk = 0.0026882 k( 257) = ( 0.0625000 0.4340373 0.4594892), wk = 0.0026882 k( 258) = ( 0.0694444 0.4265516 0.4697001), wk = 0.0026882 k( 259) = ( 0.0763889 0.4190658 0.4799109), wk = 0.0026882 k( 260) = ( 0.0833333 0.4115801 0.4901218), wk = 0.0026882 k( 261) = ( 0.0902778 0.4040943 0.5003327), wk = 0.0026882 k( 262) = ( 0.0972222 0.3966086 0.5105436), wk = 0.0026882 k( 263) = ( 0.1041667 0.3891228 0.5207544), wk = 0.0026882 k( 264) = ( 0.1111111 0.3816370 0.5309653), wk = 0.0026882 k( 265) = ( 0.1180556 0.3741513 0.5411762), wk = 0.0026882 k( 266) = ( 0.1250000 0.3666655 0.5513870), wk = 0.0026882 k( 267) = ( 0.1319444 0.3591798 0.5615979), wk = 0.0026882 k( 268) = ( 0.1388889 0.3516940 0.5718088), wk = 0.0026882 k( 269) = ( 0.1458333 0.3442083 0.5820197), wk = 0.0026882 k( 270) = ( 0.1527778 0.3367225 0.5922305), wk = 0.0026882 k( 271) = ( 0.1597222 0.3292367 0.6024414), wk = 0.0026882 k( 272) = ( 0.1666667 0.3217510 0.6126523), wk = 0.0026882 k( 273) = ( 0.1736111 0.3142652 0.6228631), wk = 0.0026882 k( 274) = ( 0.1805556 0.3067794 0.6330740), wk = 0.0026882 k( 275) = ( 0.1875000 0.2992937 0.6432849), wk = 0.0026882 k( 276) = ( 0.1944444 0.2918079 0.6534957), wk = 0.0026882 k( 277) = ( 0.2013889 0.2843222 0.6637066), wk = 0.0026882 k( 278) = ( 0.2083333 0.2768364 0.6739175), wk = 0.0026882 k( 279) = ( 0.2152778 0.2693507 0.6841284), wk = 0.0026882 k( 280) = ( 0.2222222 0.2618649 0.6943392), wk = 0.0026882 k( 281) = ( 0.2291667 0.2543791 0.7045501), wk = 0.0026882 k( 282) = ( 0.2361111 0.2468934 0.7147610), wk = 0.0026882 k( 283) = ( 0.2430556 0.2394076 0.7249719), wk = 0.0026882 k( 284) = ( 0.2500000 0.2319219 0.7351827), wk = 0.0026882 k( 285) = ( 0.2500000 0.2319219 0.7351827), wk = 0.0026882 k( 286) = ( 0.2578125 0.2391694 0.7252968), wk = 0.0026882 k( 287) = ( 0.2656250 0.2464170 0.7154108), wk = 0.0026882 k( 288) = ( 0.2734375 0.2536645 0.7055249), wk = 0.0026882 k( 289) = ( 0.2812500 0.2609121 0.6956389), wk = 0.0026882 k( 290) = ( 0.2890625 0.2681597 0.6857529), wk = 0.0026882 k( 291) = ( 0.2968750 0.2754072 0.6758670), wk = 0.0026882 k( 292) = ( 0.3046875 0.2826548 0.6659810), wk = 0.0026882 k( 293) = ( 0.3125000 0.2899023 0.6560951), wk = 0.0026882 k( 294) = ( 0.3203125 0.2971499 0.6462091), wk = 0.0026882 k( 295) = ( 0.3281250 0.3043975 0.6363232), wk = 0.0026882 k( 296) = ( 0.3359375 0.3116450 0.6264372), wk = 0.0026882 k( 297) = ( 0.3437500 0.3188926 0.6165512), wk = 0.0026882 k( 298) = ( 0.3515625 0.3261401 0.6066653), wk = 0.0026882 k( 299) = ( 0.3593750 0.3333877 0.5967793), wk = 0.0026882 k( 300) = ( 0.3671875 0.3406352 0.5868934), wk = 0.0026882 k( 301) = ( 0.3750000 0.3478828 0.5770074), wk = 0.0026882 k( 302) = ( 0.3828125 0.3551304 0.5671215), wk = 0.0026882 k( 303) = ( 0.3906250 0.3623779 0.5572355), wk = 0.0026882 k( 304) = ( 0.3984375 0.3696255 0.5473496), wk = 0.0026882 k( 305) = ( 0.4062500 0.3768730 0.5374636), wk = 0.0026882 k( 306) = ( 0.4140625 0.3841206 0.5275776), wk = 0.0026882 k( 307) = ( 0.4218750 0.3913682 0.5176917), wk = 0.0026882 k( 308) = ( 0.4296875 0.3986157 0.5078057), wk = 0.0026882 k( 309) = ( 0.4375000 0.4058633 0.4979198), wk = 0.0026882 k( 310) = ( 0.4453125 0.4131108 0.4880338), wk = 0.0026882 k( 311) = ( 0.4531250 0.4203584 0.4781478), wk = 0.0026882 k( 312) = ( 0.4609375 0.4276059 0.4682619), wk = 0.0026882 k( 313) = ( 0.4687500 0.4348535 0.4583759), wk = 0.0026882 k( 314) = ( 0.4765625 0.4421011 0.4484900), wk = 0.0026882 k( 315) = ( 0.4843750 0.4493486 0.4386040), wk = 0.0026882 k( 316) = ( 0.4921875 0.4565962 0.4287181), wk = 0.0026882 k( 317) = ( 0.5000000 0.4638437 0.4188321), wk = 0.0026882 k( 318) = ( 0.5000000 0.4638437 0.4188321), wk = 0.0026882 k( 319) = ( 0.5000000 0.4638437 0.4043896), wk = 0.0026882 k( 320) = ( 0.5000000 0.4638437 0.3899471), wk = 0.0026882 k( 321) = ( 0.5000000 0.4638437 0.3755046), wk = 0.0026882 k( 322) = ( 0.5000000 0.4638437 0.3610622), wk = 0.0026882 k( 323) = ( 0.5000000 0.4638437 0.3466197), wk = 0.0026882 k( 324) = ( 0.5000000 0.4638437 0.3321772), wk = 0.0026882 k( 325) = ( 0.5000000 0.4638437 0.3177347), wk = 0.0026882 k( 326) = ( 0.5000000 0.4638437 0.3032922), wk = 0.0026882 k( 327) = ( 0.5000000 0.4638437 0.2888497), wk = 0.0026882 k( 328) = ( 0.5000000 0.4638437 0.2744072), wk = 0.0026882 k( 329) = ( 0.5000000 0.4638437 0.2599648), wk = 0.0026882 k( 330) = ( 0.5000000 0.4638437 0.2455223), wk = 0.0026882 k( 331) = ( 0.5000000 0.4638437 0.2310798), wk = 0.0026882 k( 332) = ( 0.5000000 0.4638437 0.2166373), wk = 0.0026882 k( 333) = ( 0.5000000 0.4638437 0.2021948), wk = 0.0026882 k( 334) = ( 0.5000000 0.4638437 0.1877523), wk = 0.0026882 k( 335) = ( 0.5000000 0.4638437 0.1733098), wk = 0.0026882 k( 336) = ( 0.5000000 0.4638437 0.1588674), wk = 0.0026882 k( 337) = ( 0.5000000 0.4638437 0.1444249), wk = 0.0026882 k( 338) = ( 0.5000000 0.4638437 0.1299824), wk = 0.0026882 k( 339) = ( 0.5000000 0.4638437 0.1155399), wk = 0.0026882 k( 340) = ( 0.5000000 0.4638437 0.1010974), wk = 0.0026882 k( 341) = ( 0.5000000 0.4638437 0.0866549), wk = 0.0026882 k( 342) = ( 0.5000000 0.4638437 0.0722124), wk = 0.0026882 k( 343) = ( 0.5000000 0.4638437 0.0577700), wk = 0.0026882 k( 344) = ( 0.5000000 0.4638437 0.0433275), wk = 0.0026882 k( 345) = ( 0.5000000 0.4638437 0.0288850), wk = 0.0026882 k( 346) = ( 0.5000000 0.4638437 0.0144425), wk = 0.0026882 k( 347) = ( 0.5000000 0.4638437 0.0000000), wk = 0.0026882 k( 348) = ( 0.0000000 0.0000000 0.7351827), wk = 0.0026882 k( 349) = ( 0.0104167 0.0096634 0.7351827), wk = 0.0026882 k( 350) = ( 0.0208333 0.0193268 0.7351827), wk = 0.0026882 k( 351) = ( 0.0312500 0.0289902 0.7351827), wk = 0.0026882 k( 352) = ( 0.0416667 0.0386536 0.7351827), wk = 0.0026882 k( 353) = ( 0.0520833 0.0483171 0.7351827), wk = 0.0026882 k( 354) = ( 0.0625000 0.0579805 0.7351827), wk = 0.0026882 k( 355) = ( 0.0729167 0.0676439 0.7351827), wk = 0.0026882 k( 356) = ( 0.0833333 0.0773073 0.7351827), wk = 0.0026882 k( 357) = ( 0.0937500 0.0869707 0.7351827), wk = 0.0026882 k( 358) = ( 0.1041667 0.0966341 0.7351827), wk = 0.0026882 k( 359) = ( 0.1145833 0.1062975 0.7351827), wk = 0.0026882 k( 360) = ( 0.1250000 0.1159609 0.7351827), wk = 0.0026882 k( 361) = ( 0.1354167 0.1256243 0.7351827), wk = 0.0026882 k( 362) = ( 0.1458333 0.1352878 0.7351827), wk = 0.0026882 k( 363) = ( 0.1562500 0.1449512 0.7351827), wk = 0.0026882 k( 364) = ( 0.1666667 0.1546146 0.7351827), wk = 0.0026882 k( 365) = ( 0.1770833 0.1642780 0.7351827), wk = 0.0026882 k( 366) = ( 0.1875000 0.1739414 0.7351827), wk = 0.0026882 k( 367) = ( 0.1979167 0.1836048 0.7351827), wk = 0.0026882 k( 368) = ( 0.2083333 0.1932682 0.7351827), wk = 0.0026882 k( 369) = ( 0.2187500 0.2029316 0.7351827), wk = 0.0026882 k( 370) = ( 0.2291667 0.2125950 0.7351827), wk = 0.0026882 k( 371) = ( 0.2395833 0.2222585 0.7351827), wk = 0.0026882 k( 372) = ( 0.2500000 0.2319219 0.7351827), wk = 0.0026882 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 2) = ( 0.0000000 0.0000000 0.0100000), wk = 0.0026882 k( 3) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0026882 k( 4) = ( 0.0000000 0.0000000 0.0300000), wk = 0.0026882 k( 5) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0026882 k( 6) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0026882 k( 7) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0026882 k( 8) = ( 0.0000000 0.0000000 0.0700000), wk = 0.0026882 k( 9) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0026882 k( 10) = ( 0.0000000 0.0000000 0.0900000), wk = 0.0026882 k( 11) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0026882 k( 12) = ( 0.0000000 0.0000000 0.1100000), wk = 0.0026882 k( 13) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0026882 k( 14) = ( 0.0000000 0.0000000 0.1300000), wk = 0.0026882 k( 15) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0026882 k( 16) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0026882 k( 17) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0026882 k( 18) = ( 0.0000000 0.0000000 0.1700000), wk = 0.0026882 k( 19) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0026882 k( 20) = ( 0.0000000 0.0000000 0.1900000), wk = 0.0026882 k( 21) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0026882 k( 22) = ( 0.0000000 0.0000000 0.2100000), wk = 0.0026882 k( 23) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0026882 k( 24) = ( 0.0000000 0.0000000 0.2300000), wk = 0.0026882 k( 25) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0026882 k( 26) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0026882 k( 27) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0026882 k( 28) = ( 0.0000000 0.0000000 0.2700000), wk = 0.0026882 k( 29) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0026882 k( 30) = ( 0.0000000 0.0000000 0.2900000), wk = 0.0026882 k( 31) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0026882 k( 32) = ( 0.0000000 0.0000000 0.3100000), wk = 0.0026882 k( 33) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0026882 k( 34) = ( 0.0000000 0.0000000 0.3300000), wk = 0.0026882 k( 35) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0026882 k( 36) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0026882 k( 37) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0026882 k( 38) = ( 0.0000000 0.0000000 0.3700000), wk = 0.0026882 k( 39) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0026882 k( 40) = ( 0.0000000 0.0000000 0.3900000), wk = 0.0026882 k( 41) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0026882 k( 42) = ( 0.0000000 0.0000000 0.4100000), wk = 0.0026882 k( 43) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0026882 k( 44) = ( 0.0000000 0.0000000 0.4300000), wk = 0.0026882 k( 45) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0026882 k( 46) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0026882 k( 47) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0026882 k( 48) = ( 0.0000000 0.0000000 0.4700000), wk = 0.0026882 k( 49) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0026882 k( 50) = ( 0.0000000 0.0000000 0.4900000), wk = 0.0026882 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026882 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026882 k( 53) = ( -0.0097796 0.0097796 0.5000000), wk = 0.0026882 k( 54) = ( -0.0195592 0.0195592 0.5000000), wk = 0.0026882 k( 55) = ( -0.0293388 0.0293388 0.5000000), wk = 0.0026882 k( 56) = ( -0.0391184 0.0391184 0.5000000), wk = 0.0026882 k( 57) = ( -0.0488980 0.0488980 0.5000000), wk = 0.0026882 k( 58) = ( -0.0586776 0.0586775 0.5000000), wk = 0.0026882 k( 59) = ( -0.0684571 0.0684571 0.5000000), wk = 0.0026882 k( 60) = ( -0.0782367 0.0782367 0.5000000), wk = 0.0026882 k( 61) = ( -0.0880163 0.0880163 0.5000000), wk = 0.0026882 k( 62) = ( -0.0977959 0.0977959 0.5000000), wk = 0.0026882 k( 63) = ( -0.1075755 0.1075755 0.5000000), wk = 0.0026882 k( 64) = ( -0.1173551 0.1173551 0.5000000), wk = 0.0026882 k( 65) = ( -0.1271347 0.1271347 0.5000000), wk = 0.0026882 k( 66) = ( -0.1369143 0.1369143 0.5000000), wk = 0.0026882 k( 67) = ( -0.1466939 0.1466939 0.5000000), wk = 0.0026882 k( 68) = ( -0.1564735 0.1564735 0.5000000), wk = 0.0026882 k( 69) = ( -0.1662531 0.1662530 0.5000000), wk = 0.0026882 k( 70) = ( -0.1760327 0.1760326 0.5000000), wk = 0.0026882 k( 71) = ( -0.1858122 0.1858122 0.5000000), wk = 0.0026882 k( 72) = ( -0.1955918 0.1955918 0.5000000), wk = 0.0026882 k( 73) = ( -0.2053714 0.2053714 0.5000000), wk = 0.0026882 k( 74) = ( -0.2151510 0.2151510 0.5000000), wk = 0.0026882 k( 75) = ( -0.2151510 0.2151510 0.5000000), wk = 0.0026882 k( 76) = ( -0.2219331 0.2219331 0.4932179), wk = 0.0026882 k( 77) = ( -0.2287153 0.2287152 0.4864358), wk = 0.0026882 k( 78) = ( -0.2354974 0.2354974 0.4796536), wk = 0.0026882 k( 79) = ( -0.2422795 0.2422795 0.4728715), wk = 0.0026882 k( 80) = ( -0.2490616 0.2490616 0.4660894), wk = 0.0026882 k( 81) = ( -0.2558437 0.2558437 0.4593073), wk = 0.0026882 k( 82) = ( -0.2626258 0.2626258 0.4525252), wk = 0.0026882 k( 83) = ( -0.2694080 0.2694080 0.4457430), wk = 0.0026882 k( 84) = ( -0.2761901 0.2761901 0.4389609), wk = 0.0026882 k( 85) = ( -0.2829722 0.2829722 0.4321788), wk = 0.0026882 k( 86) = ( -0.2897543 0.2897543 0.4253967), wk = 0.0026882 k( 87) = ( -0.2965364 0.2965364 0.4186146), wk = 0.0026882 k( 88) = ( -0.3033186 0.3033186 0.4118325), wk = 0.0026882 k( 89) = ( -0.3101007 0.3101007 0.4050503), wk = 0.0026882 k( 90) = ( -0.3168828 0.3168828 0.3982682), wk = 0.0026882 k( 91) = ( -0.3236649 0.3236649 0.3914861), wk = 0.0026882 k( 92) = ( -0.3304470 0.3304470 0.3847040), wk = 0.0026882 k( 93) = ( -0.3372291 0.3372291 0.3779219), wk = 0.0026882 k( 94) = ( -0.3440113 0.3440113 0.3711397), wk = 0.0026882 k( 95) = ( -0.3507934 0.3507934 0.3643576), wk = 0.0026882 k( 96) = ( -0.3575755 0.3575755 0.3575755), wk = 0.0026882 k( 97) = ( -0.3575755 0.3575755 0.3575755), wk = 0.0026882 k( 98) = ( -0.3505642 0.3505642 0.3505642), wk = 0.0026882 k( 99) = ( -0.3435529 0.3435529 0.3435529), wk = 0.0026882 k( 100) = ( -0.3365417 0.3365417 0.3365417), wk = 0.0026882 k( 101) = ( -0.3295304 0.3295304 0.3295304), wk = 0.0026882 k( 102) = ( -0.3225191 0.3225191 0.3225191), wk = 0.0026882 k( 103) = ( -0.3155078 0.3155078 0.3155078), wk = 0.0026882 k( 104) = ( -0.3084965 0.3084965 0.3084965), wk = 0.0026882 k( 105) = ( -0.3014852 0.3014852 0.3014852), wk = 0.0026882 k( 106) = ( -0.2944739 0.2944739 0.2944739), wk = 0.0026882 k( 107) = ( -0.2874627 0.2874627 0.2874627), wk = 0.0026882 k( 108) = ( -0.2804514 0.2804514 0.2804514), wk = 0.0026882 k( 109) = ( -0.2734401 0.2734401 0.2734401), wk = 0.0026882 k( 110) = ( -0.2664288 0.2664288 0.2664288), wk = 0.0026882 k( 111) = ( -0.2594175 0.2594175 0.2594175), wk = 0.0026882 k( 112) = ( -0.2524062 0.2524062 0.2524062), wk = 0.0026882 k( 113) = ( -0.2453950 0.2453950 0.2453949), wk = 0.0026882 k( 114) = ( -0.2383837 0.2383837 0.2383837), wk = 0.0026882 k( 115) = ( -0.2313724 0.2313724 0.2313724), wk = 0.0026882 k( 116) = ( -0.2243611 0.2243611 0.2243611), wk = 0.0026882 k( 117) = ( -0.2173498 0.2173498 0.2173498), wk = 0.0026882 k( 118) = ( -0.2103385 0.2103385 0.2103385), wk = 0.0026882 k( 119) = ( -0.2033272 0.2033272 0.2033273), wk = 0.0026882 k( 120) = ( -0.1963160 0.1963160 0.1963160), wk = 0.0026882 k( 121) = ( -0.1893047 0.1893047 0.1893047), wk = 0.0026882 k( 122) = ( -0.1822934 0.1822934 0.1822934), wk = 0.0026882 k( 123) = ( -0.1752821 0.1752821 0.1752821), wk = 0.0026882 k( 124) = ( -0.1682708 0.1682708 0.1682708), wk = 0.0026882 k( 125) = ( -0.1612595 0.1612595 0.1612595), wk = 0.0026882 k( 126) = ( -0.1542483 0.1542483 0.1542483), wk = 0.0026882 k( 127) = ( -0.1472370 0.1472370 0.1472370), wk = 0.0026882 k( 128) = ( -0.1402257 0.1402257 0.1402257), wk = 0.0026882 k( 129) = ( -0.1332144 0.1332144 0.1332144), wk = 0.0026882 k( 130) = ( -0.1262031 0.1262031 0.1262031), wk = 0.0026882 k( 131) = ( -0.1191918 0.1191918 0.1191918), wk = 0.0026882 k( 132) = ( -0.1121806 0.1121805 0.1121805), wk = 0.0026882 k( 133) = ( -0.1051693 0.1051693 0.1051693), wk = 0.0026882 k( 134) = ( -0.0981580 0.0981580 0.0981580), wk = 0.0026882 k( 135) = ( -0.0911467 0.0911467 0.0911467), wk = 0.0026882 k( 136) = ( -0.0841354 0.0841354 0.0841354), wk = 0.0026882 k( 137) = ( -0.0771241 0.0771241 0.0771241), wk = 0.0026882 k( 138) = ( -0.0701128 0.0701128 0.0701128), wk = 0.0026882 k( 139) = ( -0.0631016 0.0631016 0.0631016), wk = 0.0026882 k( 140) = ( -0.0560903 0.0560903 0.0560903), wk = 0.0026882 k( 141) = ( -0.0490790 0.0490790 0.0490790), wk = 0.0026882 k( 142) = ( -0.0420677 0.0420677 0.0420677), wk = 0.0026882 k( 143) = ( -0.0350564 0.0350564 0.0350564), wk = 0.0026882 k( 144) = ( -0.0280451 0.0280451 0.0280451), wk = 0.0026882 k( 145) = ( -0.0210338 0.0210338 0.0210338), wk = 0.0026882 k( 146) = ( -0.0140226 0.0140226 0.0140226), wk = 0.0026882 k( 147) = ( -0.0070113 0.0070113 0.0070113), wk = 0.0026882 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 150) = ( 0.0106383 0.0106383 -0.0106383), wk = 0.0026882 k( 151) = ( 0.0212766 0.0212766 -0.0212766), wk = 0.0026882 k( 152) = ( 0.0319149 0.0319149 -0.0319149), wk = 0.0026882 k( 153) = ( 0.0425532 0.0425532 -0.0425532), wk = 0.0026882 k( 154) = ( 0.0531915 0.0531915 -0.0531915), wk = 0.0026882 k( 155) = ( 0.0638298 0.0638298 -0.0638298), wk = 0.0026882 k( 156) = ( 0.0744681 0.0744681 -0.0744681), wk = 0.0026882 k( 157) = ( 0.0851064 0.0851064 -0.0851064), wk = 0.0026882 k( 158) = ( 0.0957447 0.0957447 -0.0957447), wk = 0.0026882 k( 159) = ( 0.1063830 0.1063830 -0.1063830), wk = 0.0026882 k( 160) = ( 0.1170213 0.1170213 -0.1170213), wk = 0.0026882 k( 161) = ( 0.1276596 0.1276596 -0.1276596), wk = 0.0026882 k( 162) = ( 0.1382979 0.1382979 -0.1382979), wk = 0.0026882 k( 163) = ( 0.1489362 0.1489362 -0.1489362), wk = 0.0026882 k( 164) = ( 0.1595745 0.1595745 -0.1595745), wk = 0.0026882 k( 165) = ( 0.1702128 0.1702128 -0.1702128), wk = 0.0026882 k( 166) = ( 0.1808511 0.1808511 -0.1808511), wk = 0.0026882 k( 167) = ( 0.1914894 0.1914894 -0.1914894), wk = 0.0026882 k( 168) = ( 0.2021277 0.2021277 -0.2021277), wk = 0.0026882 k( 169) = ( 0.2127660 0.2127660 -0.2127660), wk = 0.0026882 k( 170) = ( 0.2234043 0.2234043 -0.2234043), wk = 0.0026882 k( 171) = ( 0.2340425 0.2340425 -0.2340426), wk = 0.0026882 k( 172) = ( 0.2446809 0.2446808 -0.2446808), wk = 0.0026882 k( 173) = ( 0.2553191 0.2553191 -0.2553191), wk = 0.0026882 k( 174) = ( 0.2659574 0.2659574 -0.2659574), wk = 0.0026882 k( 175) = ( 0.2765957 0.2765957 -0.2765957), wk = 0.0026882 k( 176) = ( 0.2872340 0.2872340 -0.2872340), wk = 0.0026882 k( 177) = ( 0.2978723 0.2978723 -0.2978723), wk = 0.0026882 k( 178) = ( 0.3085106 0.3085106 -0.3085106), wk = 0.0026882 k( 179) = ( 0.3191489 0.3191489 -0.3191489), wk = 0.0026882 k( 180) = ( 0.3297872 0.3297872 -0.3297872), wk = 0.0026882 k( 181) = ( 0.3404255 0.3404255 -0.3404255), wk = 0.0026882 k( 182) = ( 0.3510638 0.3510638 -0.3510638), wk = 0.0026882 k( 183) = ( 0.3617021 0.3617021 -0.3617021), wk = 0.0026882 k( 184) = ( 0.3723404 0.3723404 -0.3723404), wk = 0.0026882 k( 185) = ( 0.3829787 0.3829787 -0.3829787), wk = 0.0026882 k( 186) = ( 0.3936170 0.3936170 -0.3936170), wk = 0.0026882 k( 187) = ( 0.4042553 0.4042553 -0.4042553), wk = 0.0026882 k( 188) = ( 0.4148936 0.4148936 -0.4148936), wk = 0.0026882 k( 189) = ( 0.4255319 0.4255319 -0.4255319), wk = 0.0026882 k( 190) = ( 0.4361702 0.4361702 -0.4361702), wk = 0.0026882 k( 191) = ( 0.4468085 0.4468085 -0.4468085), wk = 0.0026882 k( 192) = ( 0.4574468 0.4574468 -0.4574468), wk = 0.0026882 k( 193) = ( 0.4680851 0.4680851 -0.4680851), wk = 0.0026882 k( 194) = ( 0.4787234 0.4787234 -0.4787234), wk = 0.0026882 k( 195) = ( 0.4893617 0.4893617 -0.4893617), wk = 0.0026882 k( 196) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026882 k( 197) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026882 k( 198) = ( 0.4932179 0.5067821 -0.4932179), wk = 0.0026882 k( 199) = ( 0.4864358 0.5135642 -0.4864358), wk = 0.0026882 k( 200) = ( 0.4796536 0.5203464 -0.4796536), wk = 0.0026882 k( 201) = ( 0.4728715 0.5271285 -0.4728715), wk = 0.0026882 k( 202) = ( 0.4660894 0.5339106 -0.4660894), wk = 0.0026882 k( 203) = ( 0.4593073 0.5406927 -0.4593073), wk = 0.0026882 k( 204) = ( 0.4525252 0.5474748 -0.4525252), wk = 0.0026882 k( 205) = ( 0.4457430 0.5542569 -0.4457430), wk = 0.0026882 k( 206) = ( 0.4389609 0.5610391 -0.4389609), wk = 0.0026882 k( 207) = ( 0.4321788 0.5678212 -0.4321788), wk = 0.0026882 k( 208) = ( 0.4253967 0.5746033 -0.4253967), wk = 0.0026882 k( 209) = ( 0.4186146 0.5813854 -0.4186146), wk = 0.0026882 k( 210) = ( 0.4118325 0.5881675 -0.4118325), wk = 0.0026882 k( 211) = ( 0.4050503 0.5949497 -0.4050503), wk = 0.0026882 k( 212) = ( 0.3982682 0.6017318 -0.3982682), wk = 0.0026882 k( 213) = ( 0.3914861 0.6085139 -0.3914861), wk = 0.0026882 k( 214) = ( 0.3847040 0.6152960 -0.3847040), wk = 0.0026882 k( 215) = ( 0.3779219 0.6220781 -0.3779219), wk = 0.0026882 k( 216) = ( 0.3711397 0.6288603 -0.3711397), wk = 0.0026882 k( 217) = ( 0.3643576 0.6356424 -0.3643576), wk = 0.0026882 k( 218) = ( 0.3575755 0.6424245 -0.3575755), wk = 0.0026882 k( 219) = ( 0.3575755 0.6424245 -0.3575755), wk = 0.0026882 k( 220) = ( 0.3448049 0.6373379 -0.3448050), wk = 0.0026882 k( 221) = ( 0.3320344 0.6322513 -0.3320344), wk = 0.0026882 k( 222) = ( 0.3192638 0.6271647 -0.3192638), wk = 0.0026882 k( 223) = ( 0.3064933 0.6220781 -0.3064933), wk = 0.0026882 k( 224) = ( 0.2937227 0.6169916 -0.2937227), wk = 0.0026882 k( 225) = ( 0.2809522 0.6119050 -0.2809522), wk = 0.0026882 k( 226) = ( 0.2681816 0.6068184 -0.2681816), wk = 0.0026882 k( 227) = ( 0.2554111 0.6017318 -0.2554111), wk = 0.0026882 k( 228) = ( 0.2426405 0.5966452 -0.2426405), wk = 0.0026882 k( 229) = ( 0.2298700 0.5915586 -0.2298700), wk = 0.0026882 k( 230) = ( 0.2170994 0.5864720 -0.2170994), wk = 0.0026882 k( 231) = ( 0.2043289 0.5813854 -0.2043289), wk = 0.0026882 k( 232) = ( 0.1915583 0.5762988 -0.1915583), wk = 0.0026882 k( 233) = ( 0.1787877 0.5712122 -0.1787877), wk = 0.0026882 k( 234) = ( 0.1660172 0.5661257 -0.1660172), wk = 0.0026882 k( 235) = ( 0.1532467 0.5610391 -0.1532466), wk = 0.0026882 k( 236) = ( 0.1404761 0.5559525 -0.1404761), wk = 0.0026882 k( 237) = ( 0.1277055 0.5508659 -0.1277055), wk = 0.0026882 k( 238) = ( 0.1149350 0.5457793 -0.1149350), wk = 0.0026882 k( 239) = ( 0.1021644 0.5406927 -0.1021644), wk = 0.0026882 k( 240) = ( 0.0893939 0.5356061 -0.0893939), wk = 0.0026882 k( 241) = ( 0.0766233 0.5305195 -0.0766233), wk = 0.0026882 k( 242) = ( 0.0638528 0.5254329 -0.0638528), wk = 0.0026882 k( 243) = ( 0.0510822 0.5203464 -0.0510822), wk = 0.0026882 k( 244) = ( 0.0383117 0.5152598 -0.0383117), wk = 0.0026882 k( 245) = ( 0.0255411 0.5101732 -0.0255411), wk = 0.0026882 k( 246) = ( 0.0127706 0.5050866 -0.0127706), wk = 0.0026882 k( 247) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026882 k( 248) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026882 k( 249) = ( 0.0069444 0.4930556 0.0069444), wk = 0.0026882 k( 250) = ( 0.0138889 0.4861111 0.0138889), wk = 0.0026882 k( 251) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0026882 k( 252) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0026882 k( 253) = ( 0.0347222 0.4652778 0.0347222), wk = 0.0026882 k( 254) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0026882 k( 255) = ( 0.0486111 0.4513889 0.0486111), wk = 0.0026882 k( 256) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0026882 k( 257) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0026882 k( 258) = ( 0.0694444 0.4305556 0.0694444), wk = 0.0026882 k( 259) = ( 0.0763889 0.4236111 0.0763889), wk = 0.0026882 k( 260) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0026882 k( 261) = ( 0.0902778 0.4097222 0.0902778), wk = 0.0026882 k( 262) = ( 0.0972222 0.4027778 0.0972222), wk = 0.0026882 k( 263) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0026882 k( 264) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0026882 k( 265) = ( 0.1180556 0.3819444 0.1180556), wk = 0.0026882 k( 266) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0026882 k( 267) = ( 0.1319444 0.3680556 0.1319444), wk = 0.0026882 k( 268) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0026882 k( 269) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0026882 k( 270) = ( 0.1527778 0.3472222 0.1527778), wk = 0.0026882 k( 271) = ( 0.1597222 0.3402778 0.1597222), wk = 0.0026882 k( 272) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0026882 k( 273) = ( 0.1736111 0.3263889 0.1736111), wk = 0.0026882 k( 274) = ( 0.1805556 0.3194444 0.1805556), wk = 0.0026882 k( 275) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0026882 k( 276) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0026882 k( 277) = ( 0.2013889 0.2986111 0.2013889), wk = 0.0026882 k( 278) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0026882 k( 279) = ( 0.2152778 0.2847222 0.2152778), wk = 0.0026882 k( 280) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0026882 k( 281) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0026882 k( 282) = ( 0.2361111 0.2638889 0.2361111), wk = 0.0026882 k( 283) = ( 0.2430556 0.2569444 0.2430556), wk = 0.0026882 k( 284) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026882 k( 285) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026882 k( 286) = ( 0.2578125 0.2578125 0.2354640), wk = 0.0026882 k( 287) = ( 0.2656250 0.2656250 0.2209281), wk = 0.0026882 k( 288) = ( 0.2734375 0.2734375 0.2063921), wk = 0.0026882 k( 289) = ( 0.2812500 0.2812500 0.1918561), wk = 0.0026882 k( 290) = ( 0.2890625 0.2890625 0.1773202), wk = 0.0026882 k( 291) = ( 0.2968750 0.2968750 0.1627842), wk = 0.0026882 k( 292) = ( 0.3046875 0.3046875 0.1482482), wk = 0.0026882 k( 293) = ( 0.3125000 0.3125000 0.1337123), wk = 0.0026882 k( 294) = ( 0.3203125 0.3203125 0.1191763), wk = 0.0026882 k( 295) = ( 0.3281250 0.3281250 0.1046403), wk = 0.0026882 k( 296) = ( 0.3359375 0.3359375 0.0901043), wk = 0.0026882 k( 297) = ( 0.3437500 0.3437500 0.0755684), wk = 0.0026882 k( 298) = ( 0.3515625 0.3515625 0.0610324), wk = 0.0026882 k( 299) = ( 0.3593750 0.3593750 0.0464964), wk = 0.0026882 k( 300) = ( 0.3671875 0.3671875 0.0319605), wk = 0.0026882 k( 301) = ( 0.3750000 0.3750000 0.0174245), wk = 0.0026882 k( 302) = ( 0.3828125 0.3828125 0.0028885), wk = 0.0026882 k( 303) = ( 0.3906250 0.3906250 -0.0116474), wk = 0.0026882 k( 304) = ( 0.3984375 0.3984375 -0.0261834), wk = 0.0026882 k( 305) = ( 0.4062500 0.4062500 -0.0407194), wk = 0.0026882 k( 306) = ( 0.4140625 0.4140625 -0.0552554), wk = 0.0026882 k( 307) = ( 0.4218750 0.4218750 -0.0697913), wk = 0.0026882 k( 308) = ( 0.4296875 0.4296875 -0.0843273), wk = 0.0026882 k( 309) = ( 0.4375000 0.4375000 -0.0988633), wk = 0.0026882 k( 310) = ( 0.4453125 0.4453125 -0.1133992), wk = 0.0026882 k( 311) = ( 0.4531250 0.4531250 -0.1279352), wk = 0.0026882 k( 312) = ( 0.4609375 0.4609375 -0.1424712), wk = 0.0026882 k( 313) = ( 0.4687500 0.4687500 -0.1570071), wk = 0.0026882 k( 314) = ( 0.4765625 0.4765625 -0.1715431), wk = 0.0026882 k( 315) = ( 0.4843750 0.4843750 -0.1860791), wk = 0.0026882 k( 316) = ( 0.4921875 0.4921875 -0.2006150), wk = 0.0026882 k( 317) = ( 0.5000000 0.5000000 -0.2151510), wk = 0.0026882 k( 318) = ( 0.5000000 0.5000000 -0.2151510), wk = 0.0026882 k( 319) = ( 0.5000000 0.5000000 -0.2249734), wk = 0.0026882 k( 320) = ( 0.5000000 0.5000000 -0.2347958), wk = 0.0026882 k( 321) = ( 0.5000000 0.5000000 -0.2446181), wk = 0.0026882 k( 322) = ( 0.5000000 0.5000000 -0.2544405), wk = 0.0026882 k( 323) = ( 0.5000000 0.5000000 -0.2642629), wk = 0.0026882 k( 324) = ( 0.5000000 0.5000000 -0.2740853), wk = 0.0026882 k( 325) = ( 0.5000000 0.5000000 -0.2839077), wk = 0.0026882 k( 326) = ( 0.5000000 0.5000000 -0.2937300), wk = 0.0026882 k( 327) = ( 0.5000000 0.5000000 -0.3035524), wk = 0.0026882 k( 328) = ( 0.5000000 0.5000000 -0.3133748), wk = 0.0026882 k( 329) = ( 0.5000000 0.5000000 -0.3231972), wk = 0.0026882 k( 330) = ( 0.5000000 0.5000000 -0.3330196), wk = 0.0026882 k( 331) = ( 0.5000000 0.5000000 -0.3428419), wk = 0.0026882 k( 332) = ( 0.5000000 0.5000000 -0.3526643), wk = 0.0026882 k( 333) = ( 0.5000000 0.5000000 -0.3624867), wk = 0.0026882 k( 334) = ( 0.5000000 0.5000000 -0.3723091), wk = 0.0026882 k( 335) = ( 0.5000000 0.5000000 -0.3821314), wk = 0.0026882 k( 336) = ( 0.5000000 0.5000000 -0.3919538), wk = 0.0026882 k( 337) = ( 0.5000000 0.5000000 -0.4017762), wk = 0.0026882 k( 338) = ( 0.5000000 0.5000000 -0.4115986), wk = 0.0026882 k( 339) = ( 0.5000000 0.5000000 -0.4214210), wk = 0.0026882 k( 340) = ( 0.5000000 0.5000000 -0.4312434), wk = 0.0026882 k( 341) = ( 0.5000000 0.5000000 -0.4410657), wk = 0.0026882 k( 342) = ( 0.5000000 0.5000000 -0.4508881), wk = 0.0026882 k( 343) = ( 0.5000000 0.5000000 -0.4607105), wk = 0.0026882 k( 344) = ( 0.5000000 0.5000000 -0.4705329), wk = 0.0026882 k( 345) = ( 0.5000000 0.5000000 -0.4803552), wk = 0.0026882 k( 346) = ( 0.5000000 0.5000000 -0.4901776), wk = 0.0026882 k( 347) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026882 k( 348) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026882 k( 349) = ( 0.0104167 0.0104167 0.4895833), wk = 0.0026882 k( 350) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0026882 k( 351) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0026882 k( 352) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0026882 k( 353) = ( 0.0520833 0.0520833 0.4479167), wk = 0.0026882 k( 354) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0026882 k( 355) = ( 0.0729167 0.0729167 0.4270833), wk = 0.0026882 k( 356) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0026882 k( 357) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0026882 k( 358) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0026882 k( 359) = ( 0.1145833 0.1145833 0.3854167), wk = 0.0026882 k( 360) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0026882 k( 361) = ( 0.1354167 0.1354167 0.3645833), wk = 0.0026882 k( 362) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0026882 k( 363) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0026882 k( 364) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0026882 k( 365) = ( 0.1770833 0.1770833 0.3229167), wk = 0.0026882 k( 366) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0026882 k( 367) = ( 0.1979167 0.1979167 0.3020833), wk = 0.0026882 k( 368) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0026882 k( 369) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0026882 k( 370) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0026882 k( 371) = ( 0.2395833 0.2395833 0.2604167), wk = 0.0026882 k( 372) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026882 Dense grid: 45065 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19801 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 102, 40) NL pseudopotentials 0.07 Mb ( 51, 84) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 939) G-vector shells 0.00 Mb ( 443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 102, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.10 Mb ( 84, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./BAsO4.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 41.1 secs Computing kpt #: 2 total cpu time spent up to now is 42.4 secs Computing kpt #: 3 total cpu time spent up to now is 43.5 secs Computing kpt #: 4 total cpu time spent up to now is 44.5 secs Computing kpt #: 5 total cpu time spent up to now is 45.8 secs Computing kpt #: 6 total cpu time spent up to now is 46.9 secs Computing kpt #: 7 total cpu time spent up to now is 48.0 secs Computing kpt #: 8 total cpu time spent up to now is 49.0 secs Computing kpt #: 9 total cpu time spent up to now is 50.1 secs Computing kpt #: 10 total cpu time spent up to now is 51.4 secs Computing kpt #: 11 total cpu time spent up to now is 52.4 secs Computing kpt #: 12 total cpu time spent up to now is 53.5 secs Computing kpt #: 13 total cpu time spent up to now is 54.6 secs Computing kpt #: 14 total cpu time spent up to now is 55.7 secs Computing kpt #: 15 total cpu time spent up to now is 56.8 secs Computing kpt #: 16 total cpu time spent up to now is 57.9 secs Computing kpt #: 17 total cpu time spent up to now is 59.3 secs Computing kpt #: 18 total cpu time spent up to now is 60.4 secs Computing kpt #: 19 total cpu time spent up to now is 61.4 secs Computing kpt #: 20 total cpu time spent up to now is 62.4 secs Computing kpt 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secs Computing kpt #: 68 total cpu time spent up to now is 113.5 secs Computing kpt #: 69 total cpu time spent up to now is 114.4 secs Computing kpt #: 70 total cpu time spent up to now is 115.3 secs Computing kpt #: 71 total cpu time spent up to now is 116.3 secs Computing kpt #: 72 total cpu time spent up to now is 117.2 secs Computing kpt #: 73 total cpu time spent up to now is 118.2 secs Computing kpt #: 74 total cpu time spent up to now is 119.3 secs Computing kpt #: 75 total cpu time spent up to now is 120.3 secs Computing kpt #: 76 total cpu time spent up to now is 121.4 secs Computing kpt #: 77 total cpu time spent up to now is 122.5 secs Computing kpt #: 78 total cpu time spent up to now is 123.4 secs Computing kpt #: 79 total cpu time spent up to now is 124.4 secs Computing kpt #: 80 total cpu time spent up to now is 125.4 secs Computing kpt #: 81 total cpu time spent up to now is 126.4 secs Computing kpt #: 82 total cpu time spent up to now is 127.7 secs Computing kpt #: 83 total cpu time spent up to now is 128.8 secs Computing kpt #: 84 total cpu time spent up to now is 129.7 secs Computing kpt #: 85 total cpu time spent up to now is 130.7 secs Computing kpt #: 86 total cpu time spent up to now is 131.7 secs Computing kpt #: 87 total cpu time spent up to now is 132.8 secs Computing kpt #: 88 total cpu time spent up to now is 133.8 secs Computing kpt #: 89 total cpu time spent up to now is 134.9 secs Computing kpt #: 90 total cpu time spent up to now is 135.9 secs Computing kpt #: 91 total cpu time spent up to now is 137.0 secs Computing kpt #: 92 total cpu time spent up to now is 138.4 secs Computing kpt #: 93 total cpu time spent up to now is 139.5 secs Computing kpt #: 94 total cpu time spent up to now is 140.7 secs Computing kpt #: 95 total cpu time spent up to now is 142.1 secs Computing kpt #: 96 total cpu time spent up to now is 143.4 secs Computing kpt #: 97 total cpu time spent up to now is 144.4 secs Computing kpt #: 98 total cpu time spent up 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kpt #: 144 total cpu time spent up to now is 194.6 secs Computing kpt #: 145 total cpu time spent up to now is 195.6 secs Computing kpt #: 146 total cpu time spent up to now is 196.7 secs Computing kpt #: 147 total cpu time spent up to now is 197.7 secs Computing kpt #: 148 total cpu time spent up to now is 198.7 secs Computing kpt #: 149 total cpu time spent up to now is 199.7 secs Computing kpt #: 150 total cpu time spent up to now is 200.7 secs Computing kpt #: 151 total cpu time spent up to now is 201.8 secs Computing kpt #: 152 total cpu time spent up to now is 202.8 secs Computing kpt #: 153 total cpu time spent up to now is 203.8 secs Computing kpt #: 154 total cpu time spent up to now is 204.9 secs Computing kpt #: 155 total cpu time spent up to now is 205.9 secs Computing kpt #: 156 total cpu time spent up to now is 206.9 secs Computing kpt #: 157 total cpu time spent up to now is 208.0 secs Computing kpt #: 158 total cpu time spent up to now is 209.1 secs Computing kpt #: 159 total cpu time spent up to now is 210.1 secs Computing kpt #: 160 total cpu time spent up to now is 211.2 secs Computing kpt #: 161 total cpu time spent up to now is 212.2 secs Computing kpt #: 162 total cpu time spent up to now is 213.3 secs Computing kpt #: 163 total cpu time spent up to now is 214.3 secs Computing kpt #: 164 total cpu time spent up to now is 215.3 secs Computing kpt #: 165 total cpu time spent up to now is 216.4 secs Computing kpt #: 166 total cpu time spent up to now is 217.2 secs Computing kpt #: 167 total cpu time spent up to now is 218.1 secs Computing kpt #: 168 total cpu time spent up to now is 219.0 secs Computing kpt #: 169 total cpu time spent up to now is 219.9 secs Computing kpt #: 170 total cpu time spent up to now is 220.9 secs Computing kpt #: 171 total cpu time spent up to now is 221.8 secs Computing kpt #: 172 total cpu time spent up to now is 222.8 secs Computing kpt #: 173 total cpu time spent up to now is 223.7 secs Computing kpt #: 174 total cpu 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up to now is 239.8 secs Computing kpt #: 190 total cpu time spent up to now is 240.8 secs Computing kpt #: 191 total cpu time spent up to now is 241.6 secs Computing kpt #: 192 total cpu time spent up to now is 242.6 secs Computing kpt #: 193 total cpu time spent up to now is 243.7 secs Computing kpt #: 194 total cpu time spent up to now is 244.8 secs Computing kpt #: 195 total cpu time spent up to now is 245.8 secs Computing kpt #: 196 total cpu time spent up to now is 246.6 secs Computing kpt #: 197 total cpu time spent up to now is 247.5 secs Computing kpt #: 198 total cpu time spent up to now is 248.4 secs Computing kpt #: 199 total cpu time spent up to now is 249.3 secs Computing kpt #: 200 total cpu time spent up to now is 250.2 secs Computing kpt #: 201 total cpu time spent up to now is 251.2 secs Computing kpt #: 202 total cpu time spent up to now is 252.2 secs Computing kpt #: 203 total cpu time spent up to now is 253.2 secs Computing kpt #: 204 total cpu time spent up to now is 254.3 secs Computing kpt #: 205 total cpu time spent up to now is 255.2 secs Computing kpt #: 206 total cpu time spent up to now is 256.4 secs Computing kpt #: 207 total cpu time spent up to now is 257.8 secs Computing kpt #: 208 total cpu time spent up to now is 258.9 secs Computing kpt #: 209 total cpu time spent up to now is 259.8 secs Computing kpt #: 210 total cpu time spent up to now is 260.7 secs Computing kpt #: 211 total cpu time spent up to now is 261.9 secs Computing kpt #: 212 total cpu time spent up to now is 262.9 secs Computing kpt #: 213 total cpu time spent up to now is 264.0 secs Computing kpt #: 214 total cpu time spent up to now is 265.0 secs Computing kpt #: 215 total cpu time spent up to now is 265.9 secs Computing kpt #: 216 total cpu time spent up to now is 266.9 secs Computing kpt #: 217 total cpu time spent up to now is 267.9 secs Computing kpt #: 218 total cpu time spent up to now is 269.0 secs Computing kpt #: 219 total cpu time spent up to now is 270.1 secs Computing kpt #: 220 total cpu time spent up to now is 271.1 secs Computing kpt #: 221 total cpu time spent up to now is 272.0 secs Computing kpt #: 222 total cpu time spent up to now is 272.9 secs Computing kpt #: 223 total cpu time spent up to now is 274.3 secs Computing kpt #: 224 total cpu time spent up to now is 275.4 secs Computing kpt #: 225 total cpu time spent up to now is 276.3 secs Computing kpt #: 226 total cpu time spent up to now is 277.3 secs Computing kpt #: 227 total cpu time spent up to now is 278.3 secs Computing kpt #: 228 total cpu time spent up to now is 279.4 secs Computing kpt #: 229 total cpu time spent up to now is 280.4 secs Computing kpt #: 230 total cpu time spent up to now is 281.5 secs Computing kpt #: 231 total cpu time spent up to now is 282.4 secs Computing kpt #: 232 total cpu time spent up to now is 283.5 secs Computing kpt #: 233 total cpu time spent up to now is 284.5 secs Computing kpt #: 234 total cpu time spent up to now is 285.5 secs Computing kpt #: 235 total cpu time spent up to now is 286.6 secs Computing kpt #: 236 total cpu time spent up to now is 287.6 secs Computing kpt #: 237 total cpu time spent up to now is 288.6 secs Computing kpt #: 238 total cpu time spent up to now is 289.6 secs Computing kpt #: 239 total cpu time spent up to now is 290.6 secs Computing kpt #: 240 total cpu time spent up to now is 291.6 secs Computing kpt #: 241 total cpu time spent up to now is 292.7 secs Computing kpt #: 242 total cpu time spent up to now is 293.7 secs Computing kpt #: 243 total cpu time spent up to now is 294.7 secs Computing kpt #: 244 total cpu time spent up to now is 295.7 secs Computing kpt #: 245 total cpu time spent up to now is 296.8 secs Computing kpt #: 246 total cpu time spent up to now is 297.9 secs Computing kpt #: 247 total cpu time spent up to now is 298.9 secs Computing kpt #: 248 total cpu time spent up to now is 300.0 secs Computing kpt #: 249 total cpu time spent up to now is 301.0 secs Computing kpt #: 250 total cpu time spent up to now is 302.0 secs Computing kpt #: 251 total cpu time spent up to now is 303.1 secs Computing kpt #: 252 total cpu time spent up to now is 304.1 secs Computing kpt #: 253 total cpu time spent up to now is 305.2 secs Computing kpt #: 254 total cpu time spent up to now is 306.2 secs Computing kpt #: 255 total cpu time spent up to now is 307.2 secs Computing kpt #: 256 total cpu time spent up to now is 308.3 secs Computing kpt #: 257 total cpu time spent up to now is 309.4 secs Computing kpt #: 258 total cpu time spent up to now is 310.6 secs Computing kpt #: 259 total cpu time spent up to now is 311.7 secs Computing kpt #: 260 total cpu time spent up to now is 312.8 secs Computing kpt #: 261 total cpu time spent up to now is 313.8 secs Computing kpt #: 262 total cpu time spent up to now is 314.8 secs Computing kpt #: 263 total cpu time spent up to now is 315.9 secs Computing kpt #: 264 total cpu time spent up to now is 317.0 secs Computing kpt #: 265 total cpu time spent up to now is 318.0 secs Computing kpt #: 266 total cpu time spent up to now is 319.0 secs Computing kpt #: 267 total cpu time spent up to now is 320.0 secs Computing kpt #: 268 total cpu time spent up to now is 321.0 secs Computing kpt #: 269 total cpu time spent up to now is 322.1 secs Computing kpt #: 270 total cpu time spent up to now is 323.1 secs Computing kpt #: 271 total cpu time spent up to now is 324.1 secs Computing kpt #: 272 total cpu time spent up to now is 325.1 secs Computing kpt #: 273 total cpu time spent up to now is 326.1 secs Computing kpt #: 274 total cpu time spent up to now is 327.2 secs Computing kpt #: 275 total cpu time spent up to now is 328.2 secs Computing kpt #: 276 total cpu time spent up to now is 329.2 secs Computing kpt #: 277 total cpu time spent up to now is 330.1 secs Computing kpt #: 278 total cpu time spent up to now is 331.1 secs Computing kpt #: 279 total cpu time spent up to now is 332.0 secs Computing kpt #: 280 total cpu time spent up to now is 332.9 secs Computing kpt #: 281 total cpu time spent up to now is 334.0 secs Computing kpt #: 282 total cpu time spent up to now is 335.0 secs Computing kpt #: 283 total cpu time spent up to now is 336.1 secs Computing kpt #: 284 total cpu time spent up to now is 337.1 secs Computing kpt #: 285 total cpu time spent up to now is 338.2 secs Computing kpt #: 286 total cpu time spent up to now is 339.2 secs Computing kpt #: 287 total cpu time spent up to now is 340.2 secs Computing kpt #: 288 total cpu time spent up to now is 341.3 secs Computing kpt #: 289 total cpu time spent up to now is 342.3 secs Computing kpt #: 290 total cpu time spent up to now is 343.2 secs Computing kpt #: 291 total cpu time spent up to now is 344.2 secs Computing kpt #: 292 total cpu time spent up to now is 345.2 secs Computing kpt #: 293 total cpu time spent up to now is 346.3 secs Computing kpt #: 294 total cpu time spent up to now is 347.3 secs Computing kpt #: 295 total cpu time spent up to now is 348.3 secs Computing kpt #: 296 total cpu time spent up to now is 349.2 secs Computing kpt #: 297 total cpu time spent up to now is 350.2 secs Computing kpt #: 298 total cpu time spent up to now is 351.3 secs Computing kpt #: 299 total cpu time spent up to now is 352.3 secs Computing kpt #: 300 total cpu time spent up to now is 353.3 secs Computing kpt #: 301 total cpu time spent up to now is 354.2 secs Computing kpt #: 302 total cpu time spent up to now is 355.2 secs Computing kpt #: 303 total cpu time spent up to now is 356.2 secs Computing kpt #: 304 total cpu time spent up to now is 357.3 secs Computing kpt #: 305 total cpu time spent up to now is 358.4 secs Computing kpt #: 306 total cpu time spent up to now is 359.3 secs Computing kpt #: 307 total cpu time spent up to now is 360.3 secs Computing kpt #: 308 total cpu time spent up to now is 361.3 secs Computing kpt #: 309 total cpu time spent up to now is 362.4 secs Computing kpt #: 310 total cpu time spent up to now is 363.5 secs Computing kpt #: 311 total cpu time spent up to now is 364.5 secs Computing kpt #: 312 total cpu time spent up to now is 365.5 secs Computing kpt #: 313 total cpu time spent up to now is 366.4 secs Computing kpt #: 314 total cpu time spent up to now is 367.4 secs Computing kpt #: 315 total cpu time spent up to now is 368.4 secs Computing kpt #: 316 total cpu time spent up to now is 369.4 secs Computing kpt #: 317 total cpu time spent up to now is 370.4 secs Computing kpt #: 318 total cpu time spent up to now is 371.8 secs Computing kpt #: 319 total cpu time spent up to now is 372.8 secs Computing kpt #: 320 total cpu time spent up to now is 373.9 secs Computing kpt #: 321 total cpu time spent up to now is 374.8 secs Computing kpt #: 322 total cpu time spent up to now is 376.4 secs Computing kpt #: 323 total cpu time spent up to now is 377.4 secs Computing kpt #: 324 total cpu time spent up to now is 378.8 secs Computing kpt #: 325 total cpu time spent up to now is 380.0 secs Computing kpt #: 326 total cpu time spent up to now is 381.1 secs Computing kpt #: 327 total cpu time spent up to now is 382.1 secs Computing kpt #: 328 total cpu time spent up to now is 383.0 secs Computing kpt #: 329 total cpu time spent up to now is 384.0 secs Computing kpt #: 330 total cpu time spent up to now is 385.2 secs Computing kpt #: 331 total cpu time spent up to now is 386.1 secs Computing kpt #: 332 total cpu time spent up to now is 387.2 secs Computing kpt #: 333 total cpu time spent up to now is 388.0 secs Computing kpt #: 334 total cpu time spent up to now is 388.9 secs Computing kpt #: 335 total cpu time spent up to now is 389.9 secs Computing kpt #: 336 total cpu time spent up to now is 390.8 secs Computing kpt #: 337 total cpu time spent up to now is 391.8 secs Computing kpt #: 338 total cpu time spent up to now is 392.7 secs Computing kpt #: 339 total cpu time spent up to now is 394.0 secs Computing kpt #: 340 total cpu time spent up to now is 395.5 secs Computing kpt #: 341 total cpu time spent up to now is 396.6 secs Computing kpt #: 342 total cpu time spent up to now is 397.7 secs Computing kpt #: 343 total cpu time spent up to now is 398.8 secs Computing kpt #: 344 total cpu time spent up to now is 399.9 secs Computing kpt #: 345 total cpu time spent up to now is 400.8 secs Computing kpt #: 346 total cpu time spent up to now is 401.7 secs Computing kpt #: 347 total cpu time spent up to now is 402.6 secs Computing kpt #: 348 total cpu time spent up to now is 403.5 secs Computing kpt #: 349 total cpu time spent up to now is 404.5 secs Computing kpt #: 350 total cpu time spent up to now is 405.7 secs Computing kpt #: 351 total cpu time spent up to now is 406.7 secs Computing kpt #: 352 total cpu time spent up to now is 408.2 secs Computing kpt #: 353 total cpu time spent up to now is 409.2 secs Computing kpt #: 354 total cpu time spent up to now is 410.1 secs Computing kpt #: 355 total cpu time spent up to now is 411.1 secs Computing kpt #: 356 total cpu time spent up to now is 412.1 secs Computing kpt #: 357 total cpu time spent up to now is 413.1 secs Computing kpt #: 358 total cpu time spent up to now is 414.3 secs Computing kpt #: 359 total cpu time spent up to now is 415.4 secs Computing kpt #: 360 total cpu time spent up to now is 416.4 secs Computing kpt #: 361 total cpu time spent up to now is 417.4 secs Computing kpt #: 362 total cpu time spent up to now is 418.4 secs Computing kpt #: 363 total cpu time spent up to now is 419.4 secs Computing kpt #: 364 total cpu time spent up to now is 420.5 secs Computing kpt #: 365 total cpu time spent up to now is 421.4 secs Computing kpt #: 366 total cpu time spent up to now is 422.4 secs Computing kpt #: 367 total cpu time spent up to now is 423.5 secs Computing kpt #: 368 total cpu time spent up to now is 424.5 secs Computing kpt #: 369 total cpu time spent up to now is 425.6 secs Computing kpt #: 370 total cpu time spent up to now is 426.7 secs Computing kpt #: 371 total cpu time spent up to now is 427.7 secs Computing kpt #: 372 total cpu time spent up to now is 428.6 secs ethr = 3.13E-11, avg # of iterations = 31.8 total cpu time spent up to now is 428.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2479 PWs) bands (ev): -17.8293 -17.8293 -14.6710 -14.6710 -14.6506 -14.6506 -14.2900 -14.2900 -7.7811 -7.7811 -3.7786 -3.7786 -3.7195 -3.7195 -2.7470 -2.7470 -0.3176 -0.3176 0.4490 0.4490 1.2269 1.2269 1.9253 1.9253 1.9402 1.9402 2.3167 2.3167 2.4384 2.4384 2.4475 2.4475 8.2365 8.2365 11.0031 11.0031 12.7385 12.7385 12.9026 12.9026 k = 0.0000 0.0000 0.0147 ( 2479 PWs) bands (ev): -17.8288 -17.8288 -14.6722 -14.6710 -14.6512 -14.6512 -14.2908 -14.2895 -7.7800 -7.7800 -3.7805 -3.7772 -3.7197 -3.7196 -2.7476 -2.7442 -0.3187 -0.3179 0.4499 0.4501 1.2273 1.2274 1.9243 1.9251 1.9396 1.9397 2.3137 2.3169 2.4369 2.4398 2.4475 2.4476 8.2388 8.2389 11.0020 11.0066 12.7344 12.7396 12.9005 12.9011 k = 0.0000 0.0000 0.0294 ( 2479 PWs) bands (ev): -17.8270 -17.8270 -14.6746 -14.6724 -14.6530 -14.6527 -14.2920 -14.2893 -7.7768 -7.7768 -3.7830 -3.7765 -3.7202 -3.7197 -2.7460 -2.7393 -0.3212 -0.3198 0.4526 0.4531 1.2284 1.2287 1.9222 1.9237 1.9380 1.9385 2.3079 2.3142 2.4351 2.4395 2.4476 2.4491 8.2457 8.2458 11.0033 11.0124 12.7275 12.7376 12.8950 12.8962 k = 0.0000 0.0000 0.0441 ( 2483 PWs) bands (ev): -17.8240 -17.8240 -14.6786 -14.6756 -14.6556 -14.6547 -14.2934 -14.2894 -7.7713 -7.7713 -3.7868 -3.7770 -3.7205 -3.7188 -2.7423 -2.7322 -0.3252 -0.3230 0.4572 0.4579 1.2304 1.2307 1.9184 1.9206 1.9357 1.9368 2.2998 2.3086 2.4325 2.4372 2.4483 2.4525 8.2571 8.2573 11.0068 11.0205 12.7174 12.7319 12.8870 12.8888 k = 0.0000 0.0000 0.0588 ( 2479 PWs) bands (ev): -17.8199 -17.8199 -14.6844 -14.6811 -14.6586 -14.6568 -14.2952 -14.2899 -7.7637 -7.7637 -3.7927 -3.7798 -3.7196 -3.7161 -2.7365 -2.7232 -0.3306 -0.3277 0.4636 0.4646 1.2331 1.2335 1.9127 1.9155 1.9330 1.9349 2.2896 2.3004 2.4286 2.4334 2.4504 2.4570 8.2729 8.2733 11.0126 11.0310 12.7038 12.7220 12.8770 12.8804 k = 0.0000 0.0000 0.0735 ( 2471 PWs) bands (ev): -17.8146 -17.8145 -14.6924 -14.6890 -14.6618 -14.6587 -14.2973 -14.2908 -7.7540 -7.7539 -3.8014 -3.7858 -3.7166 -3.7107 -2.7287 -2.7123 -0.3374 -0.3338 0.4717 0.4730 1.2365 1.2371 1.9045 1.9079 1.9301 1.9330 2.2776 2.2899 2.4236 2.4288 2.4537 2.4621 8.2931 8.2935 11.0206 11.0436 12.6864 12.7072 12.8661 12.8725 k = 0.0000 0.0000 0.0882 ( 2475 PWs) bands (ev): -17.8081 -17.8080 -14.7028 -14.6993 -14.6650 -14.6604 -14.2998 -14.2919 -7.7421 -7.7421 -3.8129 -3.7951 -3.7110 -3.7026 -2.7189 -2.6997 -0.3455 -0.3412 0.4815 0.4830 1.2406 1.2414 1.8937 1.8976 1.9271 1.9311 2.2639 2.2774 2.4181 2.4236 2.4578 2.4675 8.3173 8.3178 11.0307 11.0585 12.6648 12.6873 12.8552 12.8660 k = 0.0000 0.0000 0.1029 ( 2479 PWs) bands (ev): -17.8004 -17.8004 -14.7154 -14.7119 -14.6681 -14.6621 -14.3025 -14.2935 -7.7282 -7.7281 -3.8272 -3.8076 -3.7029 -3.6919 -2.7074 -2.6854 -0.3550 -0.3500 0.4929 0.4946 1.2454 1.2463 1.8801 1.8846 1.9240 1.9289 2.2487 2.2631 2.4125 2.4183 2.4625 2.4732 8.3454 8.3459 11.0429 11.0754 12.6392 12.6626 12.8452 12.8613 k = 0.0000 0.0000 0.1176 ( 2479 PWs) bands (ev): -17.7916 -17.7916 -14.7301 -14.7265 -14.6712 -14.6639 -14.3056 -14.2954 -7.7122 -7.7121 -3.8438 -3.8228 -3.6924 -3.6790 -2.6943 -2.6696 -0.3658 -0.3601 0.5057 0.5076 1.2507 1.2518 1.8638 1.8689 1.9206 1.9265 2.2324 2.2474 2.4073 2.4132 2.4677 2.4790 8.3770 8.3777 11.0570 11.0943 12.6097 12.6336 12.8364 12.8585 k = 0.0000 0.0000 0.1323 ( 2479 PWs) bands (ev): -17.7816 -17.7816 -14.7468 -14.7432 -14.6743 -14.6658 -14.3091 -14.2977 -7.6942 -7.6941 -3.8626 -3.8403 -3.6797 -3.6639 -2.6796 -2.6525 -0.3778 -0.3714 0.5197 0.5219 1.2565 1.2578 1.8447 1.8504 1.9169 1.9237 2.2150 2.2305 2.4027 2.4086 2.4732 2.4850 8.4120 8.4128 11.0729 11.1151 12.5771 12.6013 12.8290 12.8574 k = 0.0000 0.0000 0.1470 ( 2475 PWs) bands (ev): -17.7705 -17.7704 -14.7654 -14.7617 -14.6776 -14.6678 -14.3128 -14.3003 -7.6743 -7.6742 -3.8833 -3.8599 -3.6651 -3.6470 -2.6636 -2.6341 -0.3909 -0.3839 0.5349 0.5373 1.2626 1.2641 1.8229 1.8291 1.9128 1.9204 2.1967 2.2127 2.3990 2.4049 2.4790 2.4911 8.4501 8.4508 11.0906 11.1376 12.5418 12.5662 12.8230 12.8578 k = 0.0000 0.0000 0.1617 ( 2475 PWs) bands (ev): -17.7582 -17.7582 -14.7858 -14.7821 -14.6809 -14.6701 -14.3168 -14.3034 -7.6524 -7.6523 -3.9056 -3.8813 -3.6487 -3.6283 -2.6463 -2.6146 -0.4051 -0.3976 0.5509 0.5535 1.2689 1.2706 1.7985 1.8053 1.9083 1.9168 2.1779 2.1943 2.3964 2.4021 2.4850 2.4974 8.4907 8.4916 11.1098 11.1618 12.5045 12.5291 12.8182 12.8594 k = 0.0000 0.0000 0.1764 ( 2475 PWs) bands (ev): -17.7448 -17.7448 -14.8079 -14.8042 -14.6844 -14.6725 -14.3212 -14.3067 -7.6287 -7.6286 -3.9294 -3.9043 -3.6305 -3.6079 -2.6280 -2.5941 -0.4204 -0.4122 0.5676 0.5704 1.2751 1.2770 1.7719 1.7791 1.9033 1.9126 2.1587 2.1756 2.3950 2.4005 2.4912 2.5038 8.5338 8.5347 11.1304 11.1874 12.4657 12.4906 12.8147 12.8621 k = 0.0000 0.0000 0.1911 ( 2479 PWs) bands (ev): -17.7303 -17.7303 -14.8317 -14.8279 -14.6880 -14.6752 -14.3259 -14.3104 -7.6033 -7.6032 -3.9545 -3.9288 -3.6107 -3.5859 -2.6087 -2.5729 -0.4365 -0.4278 0.5846 0.5876 1.2808 1.2830 1.7433 1.7510 1.8978 1.9080 2.1394 2.1567 2.3948 2.4001 2.4977 2.5105 8.5789 8.5799 11.1522 11.2144 12.4260 12.4512 12.8123 12.8660 k = 0.0000 0.0000 0.2059 ( 2483 PWs) bands (ev): -17.7147 -17.7147 -14.8570 -14.8533 -14.6917 -14.6780 -14.3308 -14.3145 -7.5761 -7.5760 -3.9807 -3.9546 -3.5894 -3.5625 -2.5885 -2.5508 -0.4535 -0.4442 0.6018 0.6050 1.2859 1.2883 1.7134 1.7214 1.8918 1.9029 2.1204 2.1381 2.3958 2.4009 2.5045 2.5173 8.6256 8.6266 11.1752 11.2425 12.3856 12.4114 12.8110 12.8708 k = 0.0000 0.0000 0.2206 ( 2479 PWs) bands (ev): -17.6980 -17.6979 -14.8838 -14.8802 -14.6955 -14.6809 -14.3361 -14.3189 -7.5472 -7.5471 -4.0080 -3.9815 -3.5667 -3.5376 -2.5677 -2.5281 -0.4711 -0.4613 0.6187 0.6221 1.2898 1.2924 1.6829 1.6910 1.8854 1.8973 2.1018 2.1200 2.3979 2.4028 2.5115 2.5244 8.6736 8.6748 11.1992 11.2715 12.3452 12.3714 12.8108 12.8766 k = 0.0000 0.0000 0.2353 ( 2477 PWs) bands (ev): -17.6802 -17.6802 -14.9121 -14.9085 -14.6995 -14.6841 -14.3415 -14.3236 -7.5168 -7.5166 -4.0362 -4.0094 -3.5426 -3.5115 -2.5462 -2.5050 -0.4894 -0.4790 0.6350 0.6385 1.2919 1.2948 1.6524 1.6605 1.8785 1.8912 2.0842 2.1027 2.4010 2.4057 2.5187 2.5317 8.7227 8.7239 11.2240 11.3014 12.3048 12.3317 12.8116 12.8834 k = 0.0000 0.0000 0.2500 ( 2473 PWs) bands (ev): -17.6614 -17.6613 -14.9417 -14.9382 -14.7035 -14.6874 -14.3472 -14.3285 -7.4848 -7.4847 -4.0652 -4.0382 -3.5172 -3.4841 -2.5242 -2.4813 -0.5081 -0.4972 0.6503 0.6539 1.2915 1.2948 1.6229 1.6308 1.8714 1.8848 2.0678 2.0866 2.4050 2.4097 2.5263 2.5394 8.7723 8.7735 11.2494 11.3320 12.2649 12.2925 12.8134 12.8911 k = 0.0000 0.0000 0.2647 ( 2473 PWs) bands (ev): -17.6415 -17.6414 -14.9727 -14.9692 -14.7076 -14.6908 -14.3532 -14.3338 -7.4514 -7.4513 -4.0949 -4.0679 -3.4907 -3.4556 -2.5019 -2.4574 -0.5272 -0.5158 0.6640 0.6678 1.2881 1.2918 1.5952 1.6025 1.8640 1.8780 2.0532 2.0720 2.4097 2.4144 2.5341 2.5473 8.8222 8.8235 11.2752 11.3629 12.2257 12.2541 12.8162 12.8996 k = 0.0000 0.0000 0.2794 ( 2471 PWs) bands (ev): -17.6206 -17.6205 -15.0048 -15.0015 -14.7117 -14.6943 -14.3593 -14.3393 -7.4167 -7.4166 -4.1253 -4.0983 -3.4631 -3.4261 -2.4793 -2.4332 -0.5464 -0.5346 0.6758 0.6796 1.2810 1.2851 1.5702 1.5766 1.8566 1.8711 2.0407 2.0595 2.4151 2.4197 2.5422 2.5555 8.8720 8.8734 11.3014 11.3942 12.1875 12.2169 12.8199 12.9090 k = 0.0000 0.0000 0.2941 ( 2479 PWs) bands (ev): -17.5987 -17.5986 -15.0381 -15.0349 -14.7159 -14.6980 -14.3655 -14.3450 -7.3806 -7.3806 -4.1562 -4.1294 -3.4346 -3.3957 -2.4565 -2.4090 -0.5657 -0.5534 0.6851 0.6889 1.2698 1.2745 1.5482 1.5534 1.8494 1.8642 2.0307 2.0492 2.4209 2.4255 2.5506 2.5639 8.9215 8.9229 11.3277 11.4255 12.1504 12.1811 12.8245 12.9190 k = 0.0000 0.0000 0.3088 ( 2479 PWs) bands (ev): -17.5758 -17.5758 -15.0725 -15.0694 -14.7202 -14.7018 -14.3719 -14.3509 -7.3434 -7.3434 -4.1877 -4.1610 -3.4052 -3.3644 -2.4336 -2.3847 -0.5849 -0.5722 0.6914 0.6951 1.2546 1.2600 1.5293 1.5331 1.8427 1.8577 2.0236 2.0418 2.4270 2.4317 2.5593 2.5727 8.9703 8.9718 11.3541 11.4567 12.1148 12.1469 12.8298 12.9295 k = 0.0000 0.0000 0.3235 ( 2483 PWs) bands (ev): -17.5520 -17.5519 -15.1079 -15.1050 -14.7244 -14.7056 -14.3784 -14.3570 -7.3051 -7.3051 -4.2195 -4.1931 -3.3751 -3.3325 -2.4107 -2.3604 -0.6039 -0.5907 0.6942 0.6977 1.2358 1.2418 1.5130 1.5155 1.8367 1.8518 2.0198 2.0373 2.4333 2.4381 2.5682 2.5817 9.0181 9.0197 11.3804 11.4877 12.0807 12.1145 12.8358 12.9405 k = 0.0000 0.0000 0.3382 ( 2485 PWs) bands (ev): -17.5272 -17.5272 -15.1443 -15.1414 -14.7287 -14.7095 -14.3850 -14.3633 -7.2658 -7.2658 -4.2518 -4.2257 -3.3444 -3.3001 -2.3878 -2.3363 -0.6224 -0.6089 0.6931 0.6963 1.2144 1.2207 1.4988 1.5001 1.8319 1.8468 2.0193 2.0361 2.4396 2.4446 2.5775 2.5910 9.0647 9.0663 11.4064 11.5183 12.0486 12.0844 12.8423 12.9516 k = 0.0000 0.0000 0.3529 ( 2483 PWs) bands (ev): -17.5016 -17.5015 -15.1815 -15.1788 -14.7329 -14.7135 -14.3916 -14.3697 -7.2256 -7.2256 -4.2844 -4.2586 -3.3132 -3.2673 -2.3652 -2.3125 -0.6404 -0.6264 0.6879 0.6906 1.1910 1.1973 1.4856 1.4862 1.8284 1.8432 2.0222 2.0382 2.4458 2.4509 2.5869 2.6005 9.1098 9.1114 11.4319 11.5482 12.0184 12.0566 12.8492 12.9629 k = 0.0000 0.0000 0.3676 ( 2479 PWs) bands (ev): -17.4751 -17.4750 -15.2195 -15.2170 -14.7370 -14.7175 -14.3982 -14.3761 -7.1847 -7.1846 -4.3172 -4.2919 -3.2816 -3.2342 -2.3427 -2.2890 -0.6576 -0.6433 0.6785 0.6804 1.1665 1.1724 1.4726 1.4734 1.8268 1.8411 2.0286 2.0437 2.4518 2.4570 2.5966 2.6102 9.1532 9.1549 11.4569 11.5772 11.9905 12.0315 12.8563 12.9739 k = 0.0000 0.0000 0.3823 ( 2475 PWs) bands (ev): -17.4477 -17.4476 -15.2583 -15.2558 -14.7411 -14.7215 -14.4048 -14.3827 -7.1430 -7.1428 -4.3502 -4.3254 -3.2498 -3.2011 -2.3206 -2.2660 -0.6739 -0.6592 0.6649 0.6660 1.1411 1.1464 1.4597 1.4608 1.8271 1.8411 2.0382 2.0524 2.4574 2.4627 2.6064 2.6201 9.1946 9.1963 11.4811 11.6051 11.9652 12.0094 12.8634 12.9846 k = 0.0000 0.0000 0.3970 ( 2475 PWs) bands (ev): -17.4195 -17.4195 -15.2977 -15.2954 -14.7452 -14.7255 -14.4114 -14.3893 -7.1007 -7.1005 -4.3835 -4.3591 -3.2180 -3.1680 -2.2989 -2.2435 -0.6891 -0.6740 0.6473 0.6476 1.1151 1.1197 1.4466 1.4477 1.8298 1.8433 2.0507 2.0641 2.4626 2.4680 2.6164 2.6300 9.2340 9.2357 11.5044 11.6316 11.9426 11.9907 12.8702 12.9946 k = 0.0000 0.0000 0.4117 ( 2473 PWs) bands (ev): -17.3906 -17.3906 -15.3376 -15.3355 -14.7491 -14.7295 -14.4179 -14.3959 -7.0580 -7.0577 -4.4168 -4.3930 -3.1863 -3.1352 -2.2776 -2.2216 -0.7030 -0.6876 0.6253 0.6264 1.0885 1.0927 1.4330 1.4339 1.8350 1.8479 2.0659 2.0785 2.4672 2.4727 2.6264 2.6400 9.2711 9.2728 11.5265 11.6561 11.9232 11.9755 12.8767 13.0038 k = 0.0000 0.0000 0.4264 ( 2477 PWs) bands (ev): -17.3610 -17.3610 -15.3780 -15.3760 -14.7530 -14.7335 -14.4243 -14.4024 -7.0149 -7.0146 -4.4501 -4.4270 -3.1548 -3.1028 -2.2569 -2.2004 -0.7155 -0.6997 0.5998 0.6022 1.0613 1.0658 1.4186 1.4192 1.8428 1.8552 2.0835 2.0953 2.4711 2.4767 2.6365 2.6500 9.3058 9.3076 11.5472 11.6780 11.9075 11.9644 12.8825 13.0119 k = 0.0000 0.0000 0.4411 ( 2481 PWs) bands (ev): -17.3308 -17.3307 -15.4189 -15.4170 -14.7567 -14.7374 -14.4305 -14.4090 -6.9715 -6.9712 -4.4835 -4.4610 -3.1237 -3.0710 -2.2367 -2.1801 -0.7263 -0.7102 0.5715 0.5752 1.0335 1.0394 1.4027 1.4037 1.8532 1.8651 2.1030 2.1141 2.4742 2.4799 2.6465 2.6599 9.3381 9.3399 11.5662 11.6967 11.8961 11.9577 12.8876 13.0187 k = 0.0000 0.0000 0.4558 ( 2485 PWs) bands (ev): -17.2999 -17.2998 -15.4600 -15.4582 -14.7603 -14.7413 -14.4366 -14.4155 -6.9281 -6.9277 -4.5167 -4.4950 -3.0931 -3.0400 -2.2172 -2.1606 -0.7353 -0.7188 0.5408 0.5457 1.0058 1.0134 1.3855 1.3873 1.8663 1.8777 2.1240 2.1345 2.4766 2.4823 2.6564 2.6697 9.3679 9.3697 11.5833 11.7113 11.8897 11.9557 12.8918 13.0240 k = 0.0000 0.0000 0.4705 ( 2485 PWs) bands (ev): -17.2685 -17.2684 -15.5013 -15.4997 -14.7638 -14.7452 -14.4425 -14.4218 -6.8848 -6.8843 -4.5498 -4.5288 -3.0632 -3.0100 -2.1984 -2.1421 -0.7423 -0.7255 0.5080 0.5141 0.9787 0.9882 1.3669 1.3697 1.8818 1.8927 2.1463 2.1562 2.4780 2.4839 2.6661 2.6792 9.3952 9.3971 11.5983 11.7212 11.8888 11.9585 12.8950 13.0278 k = 0.0000 0.0000 0.4852 ( 2489 PWs) bands (ev): -17.2366 -17.2366 -15.5427 -15.5412 -14.7671 -14.7489 -14.4483 -14.4281 -6.8416 -6.8410 -4.5827 -4.5625 -3.0342 -2.9811 -2.1804 -2.1247 -0.7471 -0.7299 0.4733 0.4805 0.9527 0.9641 1.3470 1.3508 1.8994 1.9099 2.1695 2.1789 2.4785 2.4844 2.6756 2.6885 9.4200 9.4219 11.6113 11.7266 11.8932 11.9658 12.8971 13.0299 k = 0.0000 0.0000 0.4999 ( 2487 PWs) bands (ev): -17.2044 -17.2043 -15.5841 -15.5827 -14.7702 -14.7526 -14.4537 -14.4342 -6.7989 -6.7982 -4.6152 -4.5959 -3.0061 -2.9535 -2.1631 -2.1084 -0.7496 -0.7321 0.4369 0.4451 0.9283 0.9415 1.3259 1.3307 1.9191 1.9292 2.1932 2.2021 2.4780 2.4840 2.6848 2.6974 9.4424 9.4443 11.6221 11.7283 11.9024 11.9774 12.8981 13.0304 k = 0.0000 0.0000 0.5146 ( 2491 PWs) bands (ev): -17.1719 -17.1718 -15.6254 -15.6241 -14.7731 -14.7562 -14.4589 -14.4401 -6.7566 -6.7559 -4.6473 -4.6288 -2.9792 -2.9274 -2.1467 -2.0933 -0.7495 -0.7317 0.3989 0.4079 0.9060 0.9209 1.3036 1.3093 1.9404 1.9502 2.2172 2.2256 2.4765 2.4826 2.6935 2.7059 9.4624 9.4644 11.6311 11.7275 11.9154 11.9922 12.8980 13.0291 k = 0.0000 0.0000 0.5293 ( 2485 PWs) bands (ev): -17.1392 -17.1391 -15.6664 -15.6652 -14.7758 -14.7596 -14.4639 -14.4459 -6.7152 -6.7143 -4.6788 -4.6613 -2.9535 -2.9028 -2.1312 -2.0794 -0.7468 -0.7288 0.3594 0.3691 0.8862 0.9025 1.2803 1.2869 1.9631 1.9726 2.2411 2.2490 2.4739 2.4801 2.7018 2.7139 9.4803 9.4822 11.6385 11.7253 11.9312 12.0096 12.8969 13.0261 k = 0.0000 0.0000 0.5440 ( 2489 PWs) bands (ev): -17.1065 -17.1064 -15.7070 -15.7059 -14.7784 -14.7629 -14.4685 -14.4514 -6.6747 -6.6738 -4.7097 -4.6931 -2.9291 -2.8800 -2.1167 -2.0669 -0.7414 -0.7231 0.3186 0.3288 0.8694 0.8867 1.2560 1.2635 1.9869 1.9961 2.2647 2.2721 2.4702 2.4766 2.7096 2.7213 9.4959 9.4978 11.6446 11.7224 11.9491 12.0285 12.8950 13.0216 k = 0.0000 0.0000 0.5587 ( 2489 PWs) bands (ev): -17.0739 -17.0738 -15.7469 -15.7459 -14.7807 -14.7661 -14.4728 -14.4566 -6.6353 -6.6344 -4.7397 -4.7241 -2.9061 -2.8589 -2.1031 -2.0556 -0.7331 -0.7147 0.2766 0.2871 0.8557 0.8739 1.2309 1.2393 2.0115 2.0206 2.2877 2.2946 2.4654 2.4720 2.7169 2.7281 9.5096 9.5114 11.6499 11.7194 11.9686 12.0483 12.8924 13.0156 k = 0.0000 0.0000 0.5734 ( 2485 PWs) bands (ev): -17.0416 -17.0415 -15.7860 -15.7851 -14.7828 -14.7691 -14.4768 -14.4616 -6.5974 -6.5964 -4.7686 -4.7541 -2.8846 -2.8397 -2.0905 -2.0457 -0.7220 -0.7036 0.2336 0.2442 0.8453 0.8641 1.2053 1.2145 2.0367 2.0456 2.3098 2.3163 2.4595 2.4664 2.7236 2.7343 9.5215 9.5232 11.6545 11.7164 11.9891 12.0684 12.8893 13.0083 k = 0.0000 0.0000 0.5881 ( 2485 PWs) bands (ev): -17.0098 -17.0097 -15.8241 -15.8233 -14.7847 -14.7720 -14.4803 -14.4664 -6.5613 -6.5602 -4.7963 -4.7829 -2.8646 -2.8225 -2.0788 -2.0371 -0.7081 -0.6897 0.1898 0.2005 0.8383 0.8574 1.1792 1.1891 2.0623 2.0710 2.3305 2.3367 2.4525 2.4599 2.7297 2.7398 9.5316 9.5333 11.6586 11.7136 12.0103 12.0881 12.8860 12.9997 k = 0.0000 0.0000 0.6028 ( 2481 PWs) bands (ev): -16.9788 -16.9787 -15.8608 -15.8601 -14.7863 -14.7747 -14.4836 -14.4708 -6.5271 -6.5260 -4.8225 -4.8102 -2.8463 -2.8072 -2.0682 -2.0299 -0.6915 -0.6733 0.1457 0.1563 0.8346 0.8539 1.1528 1.1634 2.0880 2.0965 2.3493 2.3556 2.4447 2.4530 2.7351 2.7446 9.5402 9.5418 11.6625 11.7110 12.0318 12.1069 12.8827 12.9902 k = 0.0000 0.0000 0.6176 ( 2477 PWs) bands (ev): -16.9490 -16.9489 -15.8959 -15.8952 -14.7877 -14.7772 -14.4864 -14.4748 -6.4952 -6.4941 -4.8470 -4.8359 -2.8296 -2.7939 -2.0586 -2.0238 -0.6725 -0.6546 0.1015 0.1120 0.8343 0.8536 1.1262 1.1376 2.1137 2.1221 2.3651 2.3726 2.4364 2.4461 2.7399 2.7488 9.5475 9.5490 11.6662 11.7086 12.0530 12.1244 12.8797 12.9799 k = 0.0000 0.0000 0.6323 ( 2475 PWs) bands (ev): -16.9206 -16.9205 -15.9289 -15.9283 -14.7888 -14.7796 -14.4888 -14.4786 -6.4659 -6.4649 -4.8695 -4.8597 -2.8145 -2.7825 -2.0499 -2.0190 -0.6512 -0.6339 0.0578 0.0682 0.8371 0.8563 1.0997 1.1117 2.1391 2.1474 2.3762 2.3863 2.4287 2.4408 2.7441 2.7522 9.5536 9.5549 11.6697 11.7064 12.0738 12.1402 12.8773 12.9690 k = 0.0000 0.0000 0.6470 ( 2473 PWs) bands (ev): -16.8941 -16.8941 -15.9593 -15.9588 -14.7897 -14.7817 -14.4908 -14.4820 -6.4396 -6.4386 -4.8898 -4.8812 -2.8011 -2.7731 -2.0422 -2.0153 -0.6282 -0.6117 0.0153 0.0255 0.8429 0.8619 1.0734 1.0861 2.1642 2.1724 2.3801 2.3928 2.4255 2.4393 2.7478 2.7549 9.5585 9.5597 11.6731 11.7043 12.0937 12.1538 12.8758 12.9577 k = 0.0000 0.0000 0.6617 ( 2475 PWs) bands (ev): -16.8702 -16.8701 -15.9867 -15.9863 -14.7904 -14.7836 -14.4924 -14.4850 -6.4166 -6.4157 -4.9074 -4.9001 -2.7893 -2.7656 -2.0354 -2.0128 -0.6042 -0.5888 -0.0251 -0.0153 0.8516 0.8702 1.0475 1.0608 2.1887 2.1969 2.3760 2.3879 2.4307 2.4425 2.7508 2.7570 9.5625 9.5635 11.6764 11.7022 12.1123 12.1650 12.8755 12.9463 k = 0.0000 0.0000 0.6764 ( 2471 PWs) bands (ev): -16.8493 -16.8492 -16.0104 -16.0100 -14.7908 -14.7854 -14.4936 -14.4876 -6.3972 -6.3964 -4.9222 -4.9163 -2.7793 -2.7601 -2.0294 -2.0112 -0.5801 -0.5663 -0.0622 -0.0532 0.8629 0.8810 1.0222 1.0361 2.2126 2.2207 2.3661 2.3763 2.4394 2.4480 2.7534 2.7585 9.5656 9.5665 11.6796 11.7002 12.1294 12.1733 12.8765 12.9350 k = 0.0000 0.0000 0.6911 ( 2471 PWs) bands (ev): -16.8321 -16.8320 -16.0297 -16.0295 -14.7910 -14.7869 -14.4943 -14.4898 -6.3817 -6.3811 -4.9338 -4.9294 -2.7709 -2.7563 -2.0243 -2.0106 -0.5572 -0.5457 -0.0944 -0.0866 0.8765 0.8942 0.9976 1.0121 2.2358 2.2438 2.3526 2.3617 2.4476 2.4536 2.7555 2.7594 9.5680 9.5686 11.6827 11.6980 12.1445 12.1786 12.8790 12.9240 k = 0.0000 0.0000 0.7058 ( 2475 PWs) bands (ev): -16.8192 -16.8192 -16.0441 -16.0439 -14.7909 -14.7881 -14.4947 -14.4916 -6.3704 -6.3700 -4.9421 -4.9391 -2.7642 -2.7544 -2.0201 -2.0108 -0.5374 -0.5290 -0.1197 -0.1138 0.8923 0.9095 0.9741 0.9891 2.2580 2.2660 2.3368 2.3453 2.4541 2.4579 2.7572 2.7598 9.5696 9.5701 11.6856 11.6958 12.1574 12.1806 12.8831 12.9137 k = 0.0000 0.0000 0.7205 ( 2471 PWs) bands (ev): -16.8113 -16.8113 -16.0530 -16.0529 -14.7906 -14.7892 -14.4945 -14.4930 -6.3635 -6.3633 -4.9469 -4.9454 -2.7592 -2.7542 -2.0166 -2.0120 -0.5231 -0.5186 -0.1355 -0.1323 0.9101 0.9263 0.9521 0.9673 2.2792 2.2870 2.3196 2.3276 2.4585 2.4603 2.7584 2.7597 9.5707 9.5709 11.6884 11.6935 12.1677 12.1795 12.8887 12.9042 k = 0.0000 0.0000 0.7352 ( 2464 PWs) bands (ev): -16.8086 -16.8086 -16.0559 -16.0559 -14.7900 -14.7900 -14.4940 -14.4940 -6.3611 -6.3611 -4.9480 -4.9480 -2.7558 -2.7558 -2.0139 -2.0139 -0.5164 -0.5164 -0.1399 -0.1399 0.9288 0.9288 0.9476 0.9476 2.2977 2.2977 2.3101 2.3101 2.4606 2.4606 2.7593 2.7593 9.5711 9.5711 11.6910 11.6910 12.1751 12.1751 12.8958 12.8958 k = 0.0000 0.0000 0.7352 ( 2464 PWs) bands (ev): -16.8086 -16.8086 -16.0559 -16.0559 -14.7900 -14.7900 -14.4940 -14.4940 -6.3611 -6.3611 -4.9480 -4.9480 -2.7558 -2.7558 -2.0139 -2.0139 -0.5164 -0.5164 -0.1399 -0.1399 0.9288 0.9288 0.9476 0.9476 2.2977 2.2977 2.3101 2.3101 2.4606 2.4606 2.7593 2.7593 9.5711 9.5711 11.6910 11.6910 12.1751 12.1751 12.8958 12.8958 k =-0.0098 0.0105 0.7352 ( 2466 PWs) bands (ev): -16.8084 -16.8084 -16.0565 -16.0555 -14.7907 -14.7894 -14.4943 -14.4942 -6.3603 -6.3602 -4.9484 -4.9461 -2.7575 -2.7546 -2.0148 -2.0144 -0.5170 -0.5164 -0.1406 -0.1388 0.9260 0.9307 0.9445 0.9506 2.2907 2.2973 2.3104 2.3176 2.4599 2.4603 2.7587 2.7593 9.5713 9.5716 11.6894 11.6915 12.1716 12.1767 12.8935 12.8973 k =-0.0196 0.0211 0.7352 ( 2468 PWs) bands (ev): -16.8080 -16.8080 -16.0571 -16.0552 -14.7915 -14.7888 -14.4952 -14.4950 -6.3579 -6.3577 -4.9475 -4.9428 -2.7595 -2.7537 -2.0172 -2.0164 -0.5179 -0.5168 -0.1409 -0.1373 0.9224 0.9312 0.9419 0.9535 2.2826 2.2899 2.3179 2.3262 2.4583 2.4592 2.7575 2.7587 9.5722 9.5728 11.6866 11.6910 12.1661 12.1762 12.8905 12.8980 k =-0.0293 0.0316 0.7352 ( 2464 PWs) bands (ev): -16.8073 -16.8073 -16.0578 -16.0550 -14.7923 -14.7882 -14.4967 -14.4964 -6.3538 -6.3535 -4.9452 -4.9381 -2.7619 -2.7532 -2.0211 -2.0198 -0.5193 -0.5177 -0.1407 -0.1354 0.9182 0.9292 0.9409 0.9561 2.2744 2.2816 2.3266 2.3352 2.4559 2.4572 2.7558 2.7575 9.5737 9.5747 11.6828 11.6894 12.1588 12.1738 12.8867 12.8980 k =-0.0391 0.0422 0.7352 ( 2468 PWs) bands (ev): -16.8063 -16.8063 -16.0587 -16.0550 -14.7932 -14.7878 -14.4987 -14.4983 -6.3481 -6.3477 -4.9415 -4.9320 -2.7646 -2.7531 -2.0264 -2.0247 -0.5211 -0.5189 -0.1402 -0.1332 0.9134 0.9251 0.9412 0.9584 2.2659 2.2729 2.3356 2.3446 2.4526 2.4544 2.7535 2.7557 9.5760 9.5773 11.6779 11.6868 12.1494 12.1692 12.8822 12.8973 k =-0.0489 0.0527 0.7352 ( 2464 PWs) bands (ev): -16.8050 -16.8050 -16.0597 -16.0550 -14.7941 -14.7874 -14.5013 -14.5008 -6.3408 -6.3403 -4.9365 -4.9246 -2.7677 -2.7533 -2.0332 -2.0311 -0.5231 -0.5205 -0.1392 -0.1307 0.9078 0.9196 0.9420 0.9605 2.2570 2.2639 2.3450 2.3543 2.4484 2.4507 2.7506 2.7535 9.5790 9.5806 11.6719 11.6831 12.1381 12.1625 12.8770 12.8959 k =-0.0587 0.0633 0.7352 ( 2468 PWs) bands (ev): -16.8035 -16.8034 -16.0607 -16.0552 -14.7950 -14.7870 -14.5044 -14.5038 -6.3319 -6.3313 -4.9302 -4.9159 -2.7711 -2.7539 -2.0413 -2.0388 -0.5253 -0.5223 -0.1379 -0.1280 0.9016 0.9132 0.9429 0.9624 2.2477 2.2544 2.3546 2.3642 2.4435 2.4464 2.7473 2.7508 9.5826 9.5846 11.6647 11.6784 12.1249 12.1537 12.8712 12.8938 k =-0.0685 0.0738 0.7352 ( 2456 PWs) bands (ev): -16.8016 -16.8016 -16.0619 -16.0555 -14.7960 -14.7867 -14.5081 -14.5073 -6.3214 -6.3208 -4.9226 -4.9060 -2.7748 -2.7548 -2.0509 -2.0480 -0.5275 -0.5241 -0.1362 -0.1249 0.8947 0.9060 0.9438 0.9641 2.2378 2.2444 2.3643 2.3743 2.4380 2.4415 2.7436 2.7477 9.5871 9.5893 11.6565 11.6727 12.1097 12.1425 12.8648 12.8912 k =-0.0782 0.0843 0.7352 ( 2466 PWs) bands (ev): -16.7996 -16.7995 -16.0632 -16.0559 -14.7969 -14.7865 -14.5122 -14.5113 -6.3095 -6.3087 -4.9138 -4.8949 -2.7787 -2.7560 -2.0618 -2.0585 -0.5297 -0.5260 -0.1342 -0.1217 0.8872 0.8982 0.9445 0.9656 2.2271 2.2336 2.3737 2.3843 2.4321 2.4364 2.7395 2.7442 9.5922 9.5947 11.6472 11.6659 12.0926 12.1291 12.8579 12.8879 k =-0.0880 0.0949 0.7352 ( 2470 PWs) bands (ev): -16.7972 -16.7972 -16.0645 -16.0565 -14.7979 -14.7863 -14.5168 -14.5159 -6.2961 -6.2952 -4.9038 -4.8827 -2.7830 -2.7574 -2.0740 -2.0703 -0.5317 -0.5277 -0.1319 -0.1183 0.8791 0.8899 0.9452 0.9670 2.2155 2.2220 2.3820 2.3933 2.4265 2.4317 2.7352 2.7404 9.5981 9.6009 11.6367 11.6582 12.0737 12.1135 12.8505 12.8840 k =-0.0978 0.1054 0.7352 ( 2466 PWs) bands (ev): -16.7946 -16.7946 -16.0660 -16.0572 -14.7988 -14.7861 -14.5219 -14.5208 -6.2813 -6.2804 -4.8928 -4.8694 -2.7874 -2.7591 -2.0875 -2.0834 -0.5334 -0.5290 -0.1292 -0.1146 0.8704 0.8810 0.9458 0.9682 2.2029 2.2095 2.3873 2.3990 2.4238 2.4296 2.7307 2.7365 9.6047 9.6079 11.6253 11.6496 12.0530 12.0956 12.8427 12.8795 k =-0.1076 0.1160 0.7352 ( 2466 PWs) bands (ev): -16.7918 -16.7918 -16.0676 -16.0580 -14.7998 -14.7859 -14.5274 -14.5263 -6.2651 -6.2641 -4.8808 -4.8551 -2.7919 -2.7610 -2.1023 -2.0977 -0.5346 -0.5300 -0.1263 -0.1108 0.8612 0.8716 0.9463 0.9691 2.1891 2.1958 2.3869 2.3971 2.4274 2.4329 2.7262 2.7326 9.6122 9.6155 11.6127 11.6400 12.0306 12.0755 12.8343 12.8744 k =-0.1174 0.1265 0.7352 ( 2466 PWs) bands (ev): -16.7888 -16.7887 -16.0692 -16.0590 -14.8007 -14.7858 -14.5334 -14.5321 -6.2477 -6.2466 -4.8679 -4.8400 -2.7966 -2.7631 -2.1182 -2.1132 -0.5352 -0.5304 -0.1230 -0.1069 0.8517 0.8617 0.9467 0.9699 2.1740 2.1809 2.3806 2.3894 2.4359 2.4414 2.7218 2.7287 9.6204 9.6240 11.5992 11.6294 12.0067 12.0534 12.8255 12.8685 k =-0.1271 0.1370 0.7352 ( 2466 PWs) bands (ev): -16.7855 -16.7855 -16.0710 -16.0601 -14.8015 -14.7857 -14.5397 -14.5384 -6.2290 -6.2279 -4.8541 -4.8241 -2.8014 -2.7652 -2.1352 -2.1298 -0.5351 -0.5301 -0.1195 -0.1028 0.8417 0.8515 0.9470 0.9705 2.1576 2.1646 2.3706 2.3788 2.4466 2.4524 2.7177 2.7249 9.6294 9.6333 11.5847 11.6180 11.9814 12.0294 12.8162 12.8619 k =-0.1369 0.1476 0.7352 ( 2468 PWs) bands (ev): -16.7820 -16.7820 -16.0728 -16.0613 -14.8023 -14.7856 -14.5464 -14.5450 -6.2093 -6.2081 -4.8396 -4.8075 -2.8061 -2.7675 -2.1532 -2.1474 -0.5342 -0.5291 -0.1157 -0.0985 0.8315 0.8410 0.9471 0.9708 2.1398 2.1470 2.3582 2.3662 2.4584 2.4646 2.7139 2.7215 9.6392 9.6433 11.5691 11.6056 11.9550 12.0037 12.8063 12.8545 k =-0.1467 0.1581 0.7352 ( 2468 PWs) bands (ev): -16.7784 -16.7783 -16.0748 -16.0627 -14.8031 -14.7855 -14.5534 -14.5520 -6.1884 -6.1872 -4.8245 -4.7903 -2.8108 -2.7697 -2.1721 -2.1660 -0.5323 -0.5270 -0.1116 -0.0940 0.8210 0.8303 0.9472 0.9710 2.1206 2.1279 2.3439 2.3518 2.4710 2.4773 2.7105 2.7185 9.6498 9.6542 11.5527 11.5924 11.9276 11.9766 12.7957 12.8462 k =-0.1565 0.1687 0.7352 ( 2470 PWs) bands (ev): -16.7746 -16.7745 -16.0768 -16.0642 -14.8037 -14.7854 -14.5608 -14.5592 -6.1666 -6.1653 -4.8088 -4.7727 -2.8155 -2.7720 -2.1920 -2.1854 -0.5294 -0.5240 -0.1072 -0.0892 0.8103 0.8193 0.9470 0.9709 2.0998 2.1074 2.3277 2.3355 2.4840 2.4903 2.7078 2.7159 9.6612 9.6658 11.5354 11.5784 11.8995 11.9482 12.7845 12.8369 k =-0.1663 0.1792 0.7352 ( 2470 PWs) bands (ev): -16.7706 -16.7705 -16.0789 -16.0659 -14.8043 -14.7852 -14.5684 -14.5668 -6.1439 -6.1425 -4.7928 -4.7547 -2.8199 -2.7742 -2.2125 -2.2056 -0.5253 -0.5198 -0.1024 -0.0843 0.7995 0.8082 0.9468 0.9705 2.0776 2.0853 2.3098 2.3173 2.4973 2.5037 2.7057 2.7140 9.6735 9.6783 11.5173 11.5636 11.8709 11.9189 12.7724 12.8266 k =-0.1760 0.1898 0.7352 ( 2470 PWs) bands (ev): -16.7664 -16.7663 -16.0811 -16.0676 -14.8048 -14.7851 -14.5762 -14.5745 -6.1204 -6.1190 -4.7764 -4.7365 -2.8241 -2.7762 -2.2338 -2.2265 -0.5200 -0.5144 -0.0973 -0.0790 0.7886 0.7971 0.9464 0.9700 2.0538 2.0617 2.2900 2.2971 2.5109 2.5172 2.7044 2.7127 9.6866 9.6916 11.4984 11.5480 11.8420 11.8889 12.7596 12.8152 k =-0.1858 0.2003 0.7352 ( 2466 PWs) bands (ev): -16.7621 -16.7621 -16.0834 -16.0696 -14.8051 -14.7849 -14.5843 -14.5825 -6.0963 -6.0948 -4.7598 -4.7182 -2.8280 -2.7781 -2.2555 -2.2480 -0.5134 -0.5077 -0.0918 -0.0734 0.7777 0.7859 0.9459 0.9691 2.0286 2.0366 2.2683 2.2750 2.5246 2.5308 2.7038 2.7121 9.7006 9.7058 11.4789 11.5317 11.8130 11.8584 12.7458 12.8028 k =-0.1956 0.2108 0.7352 ( 2470 PWs) bands (ev): -16.7577 -16.7577 -16.0858 -16.0716 -14.8054 -14.7847 -14.5925 -14.5907 -6.0715 -6.0699 -4.7431 -4.6999 -2.8315 -2.7798 -2.2778 -2.2699 -0.5054 -0.4997 -0.0858 -0.0674 0.7669 0.7747 0.9452 0.9681 2.0019 2.0101 2.2446 2.2507 2.5383 2.5445 2.7040 2.7121 9.7154 9.7208 11.4588 11.5147 11.7841 11.8277 12.7311 12.7891 k =-0.2054 0.2214 0.7352 ( 2470 PWs) bands (ev): -16.7533 -16.7532 -16.0882 -16.0738 -14.8055 -14.7844 -14.6008 -14.5990 -6.0462 -6.0446 -4.7264 -4.6818 -2.8347 -2.7811 -2.3003 -2.2921 -0.4959 -0.4902 -0.0793 -0.0611 0.7562 0.7637 0.9443 0.9667 1.9737 1.9821 2.2190 2.2245 2.5522 2.5583 2.7049 2.7129 9.7311 9.7366 11.4383 11.4971 11.7555 11.7970 12.7154 12.7743 k =-0.2152 0.2319 0.7352 ( 2466 PWs) bands (ev): -16.7487 -16.7486 -16.0906 -16.0760 -14.8055 -14.7841 -14.6093 -14.6074 -6.0205 -6.0189 -4.7099 -4.6640 -2.8373 -2.7822 -2.3231 -2.3146 -0.4849 -0.4792 -0.0724 -0.0542 0.7456 0.7528 0.9433 0.9652 1.9442 1.9527 2.1914 2.1961 2.5660 2.5721 2.7065 2.7144 9.7476 9.7533 11.4174 11.4789 11.7273 11.7666 12.6987 12.7583 k =-0.2152 0.2319 0.7352 ( 2466 PWs) bands (ev): -16.7487 -16.7486 -16.0906 -16.0760 -14.8055 -14.7841 -14.6093 -14.6074 -6.0205 -6.0189 -4.7099 -4.6640 -2.8373 -2.7822 -2.3231 -2.3146 -0.4849 -0.4792 -0.0724 -0.0542 0.7456 0.7528 0.9433 0.9652 1.9442 1.9527 2.1914 2.1961 2.5660 2.5721 2.7065 2.7144 9.7476 9.7533 11.4174 11.4789 11.7273 11.7666 12.6987 12.7583 k =-0.2219 0.2392 0.7252 ( 2471 PWs) bands (ev): -16.7465 -16.7464 -16.0909 -16.0763 -14.8085 -14.7869 -14.6128 -14.6100 -6.0029 -6.0014 -4.7003 -4.6533 -2.8277 -2.7718 -2.3485 -2.3421 -0.4912 -0.4850 -0.0422 -0.0245 0.7191 0.7263 0.9513 0.9721 1.9398 1.9482 2.1611 2.1651 2.5737 2.5797 2.7048 2.7127 9.7628 9.7686 11.3833 11.4460 11.7099 11.7492 12.6979 12.7592 k =-0.2287 0.2465 0.7152 ( 2471 PWs) bands (ev): -16.7458 -16.7457 -16.0896 -16.0749 -14.8113 -14.7896 -14.6161 -14.6124 -5.9873 -5.9860 -4.6889 -4.6409 -2.8186 -2.7619 -2.3750 -2.3690 -0.4961 -0.4894 -0.0115 0.0057 0.6929 0.7003 0.9600 0.9797 1.9345 1.9428 2.1295 2.1327 2.5814 2.5874 2.7030 2.7110 9.7779 9.7839 11.3473 11.4107 11.6956 11.7354 12.6970 12.7599 k =-0.2355 0.2539 0.7053 ( 2475 PWs) bands (ev): -16.7465 -16.7464 -16.0868 -16.0722 -14.8137 -14.7920 -14.6193 -14.6147 -5.9736 -5.9724 -4.6758 -4.6268 -2.8102 -2.7529 -2.4028 -2.3947 -0.4996 -0.4925 0.0192 0.0360 0.6673 0.6749 0.9693 0.9878 1.9286 1.9366 2.0968 2.0991 2.5892 2.5951 2.7011 2.7090 9.7931 9.7992 11.3102 11.3741 11.6839 11.7245 12.6959 12.7603 k =-0.2423 0.2612 0.6953 ( 2473 PWs) bands (ev): -16.7485 -16.7483 -16.0828 -16.0682 -14.8159 -14.7941 -14.6225 -14.6170 -5.9618 -5.9608 -4.6608 -4.6113 -2.8028 -2.7451 -2.4308 -2.4189 -0.5017 -0.4942 0.0497 0.0660 0.6425 0.6503 0.9791 0.9965 1.9219 1.9296 2.0633 2.0647 2.5969 2.6028 2.6990 2.7069 9.8080 9.8144 11.2729 11.3372 11.6740 11.7158 12.6946 12.7605 k =-0.2491 0.2685 0.6853 ( 2467 PWs) bands (ev): -16.7514 -16.7512 -16.0779 -16.0634 -14.8177 -14.7960 -14.6256 -14.6193 -5.9519 -5.9509 -4.6443 -4.5943 -2.7969 -2.7392 -2.4582 -2.4415 -0.5024 -0.4946 0.0796 0.0954 0.6187 0.6268 0.9892 1.0055 1.9147 1.9217 2.0292 2.0299 2.6046 2.6104 2.6968 2.7046 9.8228 9.8293 11.2362 11.3007 11.6656 11.7089 12.6932 12.7605 k =-0.2558 0.2758 0.6753 ( 2471 PWs) bands (ev): -16.7551 -16.7548 -16.0722 -16.0578 -14.8191 -14.7975 -14.6286 -14.6215 -5.9438 -5.9428 -4.6264 -4.5761 -2.7932 -2.7360 -2.4839 -2.4617 -0.5019 -0.4936 0.1085 0.1239 0.5964 0.6047 0.9995 1.0147 1.9067 1.9128 1.9942 1.9961 2.6121 2.6177 2.6945 2.7022 9.8372 9.8439 11.2006 11.2653 11.6582 11.7031 12.6916 12.7602 k =-0.2626 0.2831 0.6654 ( 2470 PWs) bands (ev): -16.7594 -16.7590 -16.0660 -16.0517 -14.8200 -14.7987 -14.6317 -14.6238 -5.9373 -5.9361 -4.6072 -4.5568 -2.7921 -2.7362 -2.5068 -2.4788 -0.5001 -0.4915 0.1357 0.1507 0.5761 0.5846 1.0099 1.0241 1.8974 1.9018 1.9597 1.9639 2.6194 2.6249 2.6921 2.6998 9.8511 9.8580 11.1667 11.2314 11.6516 11.6984 12.6897 12.7595 k =-0.2694 0.2904 0.6554 ( 2473 PWs) bands (ev): -16.7641 -16.7636 -16.0594 -16.0453 -14.8206 -14.7995 -14.6348 -14.6262 -5.9322 -5.9309 -4.5870 -4.5367 -2.7945 -2.7411 -2.5259 -2.4921 -0.4972 -0.4882 0.1606 0.1751 0.5585 0.5671 1.0201 1.0334 1.8846 1.8864 1.9285 1.9361 2.6265 2.6318 2.6897 2.6973 9.8645 9.8714 11.1349 11.1997 11.6457 11.6943 12.6875 12.7585 k =-0.2762 0.2977 0.6454 ( 2477 PWs) bands (ev): -16.7690 -16.7685 -16.0527 -16.0388 -14.8207 -14.8000 -14.6379 -14.6286 -5.9285 -5.9269 -4.5660 -4.5159 -2.8008 -2.7512 -2.5399 -2.5010 -0.4932 -0.4838 0.1821 0.1961 0.5447 0.5532 1.0300 1.0426 1.8621 1.8638 1.9062 1.9163 2.6333 2.6384 2.6872 2.6949 9.8771 9.8841 11.1055 11.1704 11.6404 11.6909 12.6850 12.7570 k =-0.2830 0.3050 0.6355 ( 2471 PWs) bands (ev): -16.7740 -16.7734 -16.0461 -16.0324 -14.8203 -14.8000 -14.6412 -14.6311 -5.9259 -5.9240 -4.5445 -4.4948 -2.8111 -2.7666 -2.5487 -2.5056 -0.4883 -0.4785 0.1992 0.2124 0.5358 0.5440 1.0395 1.0514 1.8311 1.8336 1.8937 1.9039 2.6397 2.6447 2.6849 2.6926 9.8888 9.8959 11.0790 11.1439 11.6354 11.6878 12.6822 12.7551 k =-0.2898 0.3123 0.6255 ( 2473 PWs) bands (ev): -16.7790 -16.7783 -16.0397 -16.0262 -14.8195 -14.7997 -14.6445 -14.6338 -5.9242 -5.9221 -4.5229 -4.4736 -2.8250 -2.7865 -2.5524 -2.5063 -0.4826 -0.4724 0.2107 0.2227 0.5331 0.5405 1.0483 1.0596 1.7965 1.8003 1.8859 1.8953 2.6458 2.6506 2.6826 2.6905 9.8995 9.9066 11.0556 11.1205 11.6308 11.6850 12.6790 12.7528 k =-0.2965 0.3197 0.6155 ( 2473 PWs) bands (ev): -16.7838 -16.7830 -16.0336 -16.0203 -14.8181 -14.7989 -14.6479 -14.6365 -5.9233 -5.9209 -4.5013 -4.4527 -2.8418 -2.8097 -2.5519 -2.5037 -0.4760 -0.4655 0.2158 0.2263 0.5373 0.5436 1.0563 1.0672 1.7608 1.7660 1.8802 1.8889 2.6513 2.6560 2.6805 2.6889 9.9090 9.9161 11.0355 11.1005 11.6264 11.6824 12.6754 12.7499 k =-0.3033 0.3270 0.6055 ( 2472 PWs) bands (ev): -16.7883 -16.7875 -16.0279 -16.0148 -14.8163 -14.7977 -14.6514 -14.6395 -5.9231 -5.9204 -4.4802 -4.4324 -2.8606 -2.8349 -2.5482 -2.4987 -0.4688 -0.4579 0.2142 0.2232 0.5483 0.5534 1.0633 1.0738 1.7250 1.7317 1.8761 1.8841 2.6561 2.6609 2.6789 2.6878 9.9172 9.9242 11.0191 11.0840 11.6223 11.6799 12.6713 12.7465 k =-0.3101 0.3343 0.5956 ( 2469 PWs) bands (ev): -16.7925 -16.7916 -16.0228 -16.0098 -14.8140 -14.7961 -14.6551 -14.6426 -5.9233 -5.9203 -4.4599 -4.4130 -2.8805 -2.8610 -2.5422 -2.4918 -0.4610 -0.4496 0.2066 0.2142 0.5651 0.5692 1.0691 1.0794 1.6897 1.6980 1.8735 1.8808 2.6599 2.6648 2.6780 2.6875 9.9241 9.9309 11.0065 11.0713 11.6184 11.6776 12.6669 12.7425 k =-0.3169 0.3416 0.5856 ( 2471 PWs) bands (ev): -16.7962 -16.7953 -16.0182 -16.0054 -14.8113 -14.7941 -14.6589 -14.6458 -5.9238 -5.9206 -4.4408 -4.3947 -2.9007 -2.8872 -2.5347 -2.4838 -0.4527 -0.4409 0.1941 0.2005 0.5863 0.5899 1.0737 1.0838 1.6551 1.6650 1.8724 1.8791 2.6624 2.6672 2.6786 2.6883 9.9294 9.9361 10.9978 11.0624 11.6146 11.6753 12.6620 12.7380 k =-0.3237 0.3489 0.5756 ( 2471 PWs) bands (ev): -16.7994 -16.7985 -16.0144 -16.0017 -14.8080 -14.7918 -14.6629 -14.6492 -5.9246 -5.9211 -4.4233 -4.3780 -2.9206 -2.9125 -2.5260 -2.4750 -0.4439 -0.4317 0.1777 0.1833 0.6107 0.6143 1.0770 1.0868 1.6215 1.6332 1.8728 1.8788 2.6637 2.6678 2.6812 2.6901 9.9332 9.9395 10.9931 11.0574 11.6110 11.6730 12.6566 12.7330 k =-0.3304 0.3562 0.5657 ( 2469 PWs) bands (ev): -16.8021 -16.8012 -16.0112 -15.9987 -14.8044 -14.7890 -14.6670 -14.6529 -5.9254 -5.9217 -4.4076 -4.3632 -2.9404 -2.9356 -2.5166 -2.4657 -0.4346 -0.4220 0.1585 0.1637 0.6370 0.6411 1.0788 1.0884 1.5894 1.6028 1.8748 1.8801 2.6639 2.6673 2.6849 2.6926 9.9354 9.9414 10.9924 11.0564 11.6075 11.6707 12.6508 12.7274 k =-0.3372 0.3635 0.5557 ( 2463 PWs) bands (ev): -16.8042 -16.8033 -16.0089 -15.9965 -14.8002 -14.7859 -14.6712 -14.6567 -5.9263 -5.9224 -4.3942 -4.3506 -2.9613 -2.9544 -2.5069 -2.4562 -0.4250 -0.4120 0.1372 0.1423 0.6646 0.6694 1.0791 1.0885 1.5591 1.5741 1.8784 1.8831 2.6634 2.6665 2.6890 2.6957 9.9361 9.9417 10.9957 11.0593 11.6041 11.6683 12.6447 12.7213 k =-0.3440 0.3708 0.5457 ( 2458 PWs) bands (ev): -16.8057 -16.8047 -16.0073 -15.9949 -14.7957 -14.7825 -14.6756 -14.6606 -5.9271 -5.9230 -4.3833 -4.3403 -2.9814 -2.9697 -2.4969 -2.4467 -0.4151 -0.4016 0.1144 0.1197 0.6926 0.6982 1.0778 1.0871 1.5309 1.5477 1.8836 1.8877 2.6626 2.6656 2.6931 2.6989 9.9352 9.9405 11.0029 11.0659 11.6009 11.6659 12.6382 12.7148 k =-0.3508 0.3781 0.5357 ( 2456 PWs) bands (ev): -16.8066 -16.8056 -16.0065 -15.9942 -14.7908 -14.7788 -14.6800 -14.6647 -5.9278 -5.9236 -4.3753 -4.3328 -2.9993 -2.9825 -2.4868 -2.4373 -0.4049 -0.3910 0.0905 0.0961 0.7205 0.7270 1.0748 1.0840 1.5053 1.5238 1.8904 1.8939 2.6615 2.6647 2.6971 2.7022 9.9330 9.9378 11.0138 11.0763 11.5977 11.6633 12.6314 12.7079 k =-0.3576 0.3854 0.5258 ( 2453 PWs) bands (ev): -16.8068 -16.8058 -16.0065 -15.9942 -14.7856 -14.7748 -14.6846 -14.6690 -5.9284 -5.9240 -4.3704 -4.3281 -3.0146 -2.9925 -2.4769 -2.4281 -0.3944 -0.3800 0.0658 0.0717 0.7475 0.7550 1.0701 1.0793 1.4830 1.5030 1.8986 1.9016 2.6604 2.6638 2.7010 2.7055 9.9294 9.9338 11.0283 11.0900 11.5945 11.6606 12.6244 12.7007 k =-0.3576 0.3854 0.5258 ( 2453 PWs) bands (ev): -16.8068 -16.8058 -16.0065 -15.9942 -14.7856 -14.7748 -14.6846 -14.6690 -5.9284 -5.9240 -4.3704 -4.3281 -3.0146 -2.9925 -2.4769 -2.4281 -0.3944 -0.3800 0.0658 0.0717 0.7475 0.7550 1.0701 1.0793 1.4830 1.5030 1.8986 1.9016 2.6604 2.6638 2.7010 2.7055 9.9294 9.9338 11.0283 11.0900 11.5945 11.6606 12.6244 12.7007 k =-0.3506 0.3779 0.5155 ( 2459 PWs) bands (ev): -16.8269 -16.8258 -15.9867 -15.9742 -14.7848 -14.7740 -14.6760 -14.6598 -5.9713 -5.9667 -4.3528 -4.3098 -3.0391 -3.0164 -2.4600 -2.4100 -0.4200 -0.4050 0.0526 0.0583 0.7737 0.7809 1.0859 1.0950 1.5003 1.5192 1.9486 1.9517 2.6465 2.6506 2.6865 2.6907 9.9047 9.9091 11.0252 11.0886 11.6237 11.6923 12.6618 12.7396 k =-0.3436 0.3703 0.5051 ( 2469 PWs) bands (ev): -16.8481 -16.8470 -15.9656 -15.9528 -14.7838 -14.7729 -14.6671 -14.6503 -6.0156 -6.0109 -4.3347 -4.2909 -3.0641 -3.0409 -2.4435 -2.3926 -0.4438 -0.4283 0.0418 0.0473 0.8009 0.8078 1.1019 1.1112 1.5158 1.5336 1.9969 2.0001 2.6321 2.6371 2.6714 2.6749 9.8801 9.8844 11.0234 11.0884 11.6530 11.7240 12.6978 12.7770 k =-0.3365 0.3628 0.4948 ( 2473 PWs) bands (ev): -16.8704 -16.8692 -15.9431 -15.9301 -14.7827 -14.7717 -14.6580 -14.6406 -6.0612 -6.0563 -4.3161 -4.2717 -3.0895 -3.0657 -2.4277 -2.3758 -0.4658 -0.4498 0.0338 0.0391 0.8290 0.8357 1.1183 1.1277 1.5296 1.5463 2.0434 2.0467 2.6172 2.6232 2.6558 2.6584 9.8554 9.8597 11.0232 11.0898 11.6823 11.7557 12.7322 12.8127 k =-0.3295 0.3552 0.4845 ( 2477 PWs) bands (ev): -16.8937 -16.8925 -15.9193 -15.9061 -14.7813 -14.7703 -14.6485 -14.6307 -6.1079 -6.1030 -4.2973 -4.2522 -3.1152 -3.0909 -2.4124 -2.3597 -0.4860 -0.4696 0.0286 0.0336 0.8578 0.8642 1.1348 1.1444 1.5417 1.5573 2.0879 2.0912 2.6014 2.6087 2.6400 2.6414 9.8307 9.8350 11.0245 11.0928 11.7114 11.7872 12.7645 12.8462 k =-0.3225 0.3477 0.4742 ( 2477 PWs) bands (ev): -16.9179 -16.9167 -15.8943 -15.8810 -14.7798 -14.7687 -14.6388 -14.6205 -6.1556 -6.1506 -4.2784 -4.2327 -3.1411 -3.1163 -2.3980 -2.3445 -0.5044 -0.4877 0.0265 0.0312 0.8872 0.8933 1.1514 1.1611 1.5523 1.5667 2.1303 2.1336 2.5846 2.5934 2.6243 2.6247 9.8060 9.8102 11.0274 11.0974 11.7403 11.8184 12.7942 12.8771 k =-0.3155 0.3401 0.4639 ( 2473 PWs) bands (ev): -16.9430 -16.9417 -15.8681 -15.8546 -14.7780 -14.7670 -14.6288 -14.6101 -6.2041 -6.1991 -4.2595 -4.2133 -3.1672 -3.1419 -2.3844 -2.3302 -0.5212 -0.5042 0.0275 0.0320 0.9171 0.9229 1.1679 1.1779 1.5613 1.5746 2.1704 2.1737 2.5666 2.5768 2.6082 2.6097 9.7811 9.7853 11.0320 11.1037 11.7689 11.8491 12.8210 12.9050 k =-0.3085 0.3325 0.4536 ( 2469 PWs) bands (ev): -16.9687 -16.9674 -15.8409 -15.8272 -14.7760 -14.7651 -14.6187 -14.5996 -6.2533 -6.2483 -4.2408 -4.1941 -3.1933 -3.1676 -2.3718 -2.3170 -0.5363 -0.5191 0.0318 0.0361 0.9472 0.9528 1.1843 1.1945 1.5690 1.5811 2.2079 2.2112 2.5473 2.5586 2.5932 2.5959 9.7561 9.7601 11.0383 11.1118 11.7968 11.8793 12.8445 12.9295 k =-0.3015 0.3250 0.4433 ( 2469 PWs) bands (ev): -16.9952 -16.9938 -15.8126 -15.7988 -14.7739 -14.7630 -14.6083 -14.5889 -6.3031 -6.2982 -4.2223 -4.1752 -3.2195 -3.1934 -2.3603 -2.3049 -0.5497 -0.5325 0.0395 0.0436 0.9776 0.9829 1.2002 1.2108 1.5754 1.5863 2.2426 2.2458 2.5268 2.5386 2.5798 2.5833 9.7308 9.7348 11.0463 11.1216 11.8241 11.9087 12.8642 12.9503 k =-0.2945 0.3174 0.4330 ( 2477 PWs) bands (ev): -17.0221 -17.0208 -15.7834 -15.7694 -14.7716 -14.7607 -14.5978 -14.5781 -6.3533 -6.3484 -4.2041 -4.1566 -3.2455 -3.2191 -2.3499 -2.2941 -0.5617 -0.5444 0.0506 0.0545 1.0079 1.0130 1.2155 1.2265 1.5809 1.5906 2.2742 2.2773 2.5051 2.5172 2.5682 2.5723 9.7052 9.7090 11.0560 11.1333 11.8504 11.9372 12.8799 12.9671 k =-0.2875 0.3099 0.4227 ( 2485 PWs) bands (ev): -17.0496 -17.0483 -15.7532 -15.7391 -14.7690 -14.7583 -14.5871 -14.5672 -6.4039 -6.3991 -4.1863 -4.1385 -3.2715 -3.2447 -2.3407 -2.2845 -0.5722 -0.5548 0.0651 0.0688 1.0381 1.0429 1.2300 1.2415 1.5856 1.5942 2.3023 2.3053 2.4825 2.4948 2.5585 2.5631 9.6792 9.6829 11.0674 11.1466 11.8758 11.9647 12.8914 12.9797 k =-0.2805 0.3023 0.4124 ( 2485 PWs) bands (ev): -17.0774 -17.0762 -15.7222 -15.7080 -14.7664 -14.7557 -14.5763 -14.5562 -6.4547 -6.4500 -4.1690 -4.1210 -3.2971 -3.2701 -2.3329 -2.2763 -0.5812 -0.5639 0.0830 0.0867 1.0680 1.0726 1.2435 1.2555 1.5898 1.5974 2.3264 2.3292 2.4593 2.4717 2.5510 2.5561 9.6527 9.6564 11.0803 11.1617 11.9001 11.9910 12.8986 12.9880 k =-0.2734 0.2948 0.4021 ( 2489 PWs) bands (ev): -17.1056 -17.1044 -15.6905 -15.6761 -14.7635 -14.7530 -14.5654 -14.5451 -6.5056 -6.5010 -4.1522 -4.1039 -3.3226 -3.2952 -2.3263 -2.2695 -0.5889 -0.5716 0.1043 0.1079 1.0973 1.1017 1.2559 1.2683 1.5939 1.6005 2.3460 2.3486 2.4357 2.4482 2.5461 2.5517 9.6257 9.6292 11.0948 11.1783 11.9230 12.0160 12.9013 12.9918 k =-0.2664 0.2872 0.3917 ( 2485 PWs) bands (ev): -17.1340 -17.1328 -15.6580 -15.6436 -14.7606 -14.7502 -14.5545 -14.5340 -6.5565 -6.5520 -4.1359 -4.0874 -3.3476 -3.3201 -2.3212 -2.2642 -0.5952 -0.5781 0.1289 0.1323 1.1256 1.1299 1.2669 1.2798 1.5981 1.6041 2.3603 2.3627 2.4122 2.4249 2.5442 2.5503 9.5981 9.6014 11.1106 11.1965 11.9446 12.0395 12.8997 12.9913 k =-0.2594 0.2796 0.3814 ( 2483 PWs) bands (ev): -17.1625 -17.1613 -15.6249 -15.6104 -14.7575 -14.7472 -14.5435 -14.5229 -6.6073 -6.6030 -4.1201 -4.0715 -3.3723 -3.3445 -2.3176 -2.2604 -0.6003 -0.5832 0.1565 0.1599 1.1525 1.1569 1.2768 1.2901 1.6028 1.6084 2.3684 2.3704 2.3901 2.4029 2.5454 2.5519 9.5696 9.5729 11.1276 11.2160 11.9647 12.0615 12.8940 12.9867 k =-0.2524 0.2721 0.3711 ( 2483 PWs) bands (ev): -17.1911 -17.1900 -15.5913 -15.5766 -14.7543 -14.7442 -14.5325 -14.5118 -6.6579 -6.6538 -4.1048 -4.0562 -3.3964 -3.3686 -2.3154 -2.2582 -0.6040 -0.5872 0.1870 0.1903 1.1772 1.1820 1.2858 1.2993 1.6083 1.6138 2.3604 2.3652 2.3811 2.3878 2.5494 2.5562 9.5403 9.5435 11.1457 11.2367 11.9831 12.0818 12.8845 12.9783 k =-0.2454 0.2645 0.3608 ( 2483 PWs) bands (ev): -17.2197 -17.2186 -15.5571 -15.5424 -14.7509 -14.7411 -14.5215 -14.5008 -6.7083 -6.7044 -4.0900 -4.0414 -3.4201 -3.3921 -2.3148 -2.2576 -0.6065 -0.5899 0.2202 0.2235 1.1988 1.2040 1.2949 1.3082 1.6150 1.6205 2.3386 2.3475 2.3806 2.3838 2.5554 2.5624 9.5101 9.5132 11.1645 11.2583 12.0000 12.1004 12.8718 12.9666 k =-0.2384 0.2570 0.3505 ( 2487 PWs) bands (ev): -17.2482 -17.2472 -15.5226 -15.5077 -14.7475 -14.7379 -14.5105 -14.4898 -6.7584 -6.7546 -4.0758 -4.0271 -3.4431 -3.4151 -2.3157 -2.2587 -0.6078 -0.5914 0.2557 0.2589 1.2157 1.2215 1.3054 1.3178 1.6230 1.6286 2.3160 2.3259 2.3785 2.3813 2.5625 2.5696 9.4788 9.4818 11.1839 11.2806 12.0151 12.1170 12.8564 12.9520 k =-0.2314 0.2494 0.3402 ( 2491 PWs) bands (ev): -17.2766 -17.2757 -15.4876 -15.4727 -14.7440 -14.7346 -14.4996 -14.4789 -6.8080 -6.8044 -4.0619 -4.0134 -3.4655 -3.4375 -2.3182 -2.2613 -0.6079 -0.5918 0.2932 0.2964 1.2266 1.2333 1.3186 1.3295 1.6326 1.6383 2.2940 2.3043 2.3749 2.3778 2.5698 2.5770 9.4464 9.4492 11.2034 11.3032 12.0286 12.1318 12.8390 12.9352 k =-0.2244 0.2418 0.3299 ( 2493 PWs) bands (ev): -17.3048 -17.3039 -15.4524 -15.4374 -14.7405 -14.7312 -14.4887 -14.4681 -6.8571 -6.8537 -4.0486 -4.0002 -3.4872 -3.4592 -2.3222 -2.2656 -0.6069 -0.5910 0.3323 0.3355 1.2316 1.2391 1.3345 1.3435 1.6439 1.6494 2.2728 2.2832 2.3703 2.3735 2.5766 2.5838 9.4128 9.4155 11.2228 11.3259 12.0405 12.1448 12.8205 12.9169 k =-0.2173 0.2343 0.3196 ( 2495 PWs) bands (ev): -17.3328 -17.3319 -15.4170 -15.4020 -14.7369 -14.7279 -14.4780 -14.4575 -6.9057 -6.9025 -4.0356 -3.9874 -3.5082 -3.4802 -2.3277 -2.2714 -0.6047 -0.5891 0.3724 0.3756 1.2319 1.2400 1.3518 1.3593 1.6568 1.6621 2.2525 2.2630 2.3654 2.3689 2.5825 2.5897 9.3779 9.3805 11.2417 11.3480 12.0511 12.1560 12.8017 12.8978 k =-0.2103 0.2267 0.3093 ( 2497 PWs) bands (ev): -17.3604 -17.3596 -15.3815 -15.3664 -14.7332 -14.7245 -14.4674 -14.4470 -6.9536 -6.9506 -4.0229 -3.9750 -3.5284 -3.5005 -2.3347 -2.2789 -0.6013 -0.5860 0.4131 0.4162 1.2291 1.2375 1.3692 1.3755 1.6715 1.6762 2.2334 2.2439 2.3605 2.3643 2.5871 2.5943 9.3417 9.3441 11.2595 11.3691 12.0605 12.1656 12.7832 12.8785 k =-0.2033 0.2192 0.2990 ( 2491 PWs) bands (ev): -17.3876 -17.3869 -15.3459 -15.3308 -14.7296 -14.7210 -14.4569 -14.4367 -7.0008 -6.9980 -4.0106 -3.9630 -3.5477 -3.5200 -2.3432 -2.2878 -0.5969 -0.5819 0.4535 0.4567 1.2247 1.2331 1.3856 1.3911 1.6877 1.6918 2.2154 2.2259 2.3559 2.3602 2.5904 2.5976 9.3040 9.3064 11.2758 11.3885 12.0692 12.1741 12.7660 12.8598 k =-0.1963 0.2116 0.2887 ( 2491 PWs) bands (ev): -17.4144 -17.4137 -15.3103 -15.2952 -14.7259 -14.7176 -14.4467 -14.4266 -7.0472 -7.0446 -3.9986 -3.9513 -3.5662 -3.5387 -2.3532 -2.2983 -0.5914 -0.5768 0.4930 0.4962 1.2199 1.2282 1.4004 1.4053 1.7056 1.7090 2.1986 2.2090 2.3520 2.3568 2.5921 2.5993 9.2650 9.2673 11.2900 11.4056 12.0776 12.1818 12.7505 12.8421 k =-0.1893 0.2041 0.2783 ( 2493 PWs) bands (ev): -17.4407 -17.4401 -15.2748 -15.2598 -14.7222 -14.7142 -14.4366 -14.4167 -7.0927 -7.0903 -3.9868 -3.9399 -3.5838 -3.5566 -2.3645 -2.3103 -0.5850 -0.5706 0.5306 0.5338 1.2158 1.2237 1.4134 1.4178 1.7251 1.7276 2.1830 2.1934 2.3490 2.3542 2.5923 2.5995 9.2246 9.2267 11.3017 11.4196 12.0864 12.1893 12.7372 12.8259 k =-0.1823 0.1965 0.2680 ( 2489 PWs) bands (ev): -17.4664 -17.4659 -15.2395 -15.2245 -14.7186 -14.7108 -14.4267 -14.4071 -7.1374 -7.1352 -3.9753 -3.9288 -3.6005 -3.5736 -2.3771 -2.3236 -0.5775 -0.5635 0.5652 0.5685 1.2135 1.2209 1.4243 1.4284 1.7458 1.7478 2.1686 2.1788 2.3469 2.3525 2.5910 2.5982 9.1827 9.1848 11.3104 11.4298 12.0963 12.1973 12.7265 12.8116 k =-0.1753 0.1889 0.2577 ( 2485 PWs) bands (ev): -17.4916 -17.4911 -15.2045 -15.1895 -14.7150 -14.7075 -14.4171 -14.3977 -7.1810 -7.1790 -3.9639 -3.9179 -3.6162 -3.5897 -2.3910 -2.3383 -0.5691 -0.5554 0.5958 0.5992 1.2138 1.2207 1.4335 1.4373 1.7676 1.7697 2.1552 2.1653 2.3458 2.3520 2.5884 2.5954 9.1396 9.1415 11.3156 11.4355 12.1081 12.2066 12.7185 12.7995 k =-0.1683 0.1814 0.2474 ( 2493 PWs) bands (ev): -17.5161 -17.5157 -15.1698 -15.1549 -14.7114 -14.7042 -14.4078 -14.3887 -7.2236 -7.2218 -3.9528 -3.9072 -3.6310 -3.6049 -2.4060 -2.3541 -0.5599 -0.5466 0.6214 0.6249 1.2175 1.2237 1.4413 1.4449 1.7903 1.7931 2.1426 2.1527 2.3458 2.3526 2.5843 2.5914 9.0951 9.0970 11.3171 11.4363 12.1223 12.2178 12.7130 12.7895 k =-0.1613 0.1738 0.2371 ( 2501 PWs) bands (ev): -17.5400 -17.5396 -15.1356 -15.1208 -14.7078 -14.7009 -14.3987 -14.3799 -7.2651 -7.2635 -3.9417 -3.8968 -3.6447 -3.6191 -2.4220 -2.3711 -0.5498 -0.5369 0.6411 0.6448 1.2247 1.2302 1.4484 1.4520 1.8137 1.8177 2.1309 2.1411 2.3469 2.3543 2.5791 2.5861 9.0495 9.0513 11.3147 11.4320 12.1395 12.2315 12.7100 12.7818 k =-0.1542 0.1663 0.2268 ( 2487 PWs) bands (ev): -17.5631 -17.5627 -15.1019 -15.0872 -14.7044 -14.6977 -14.3899 -14.3715 -7.3055 -7.3040 -3.9309 -3.8865 -3.6575 -3.6324 -2.4390 -2.3891 -0.5390 -0.5265 0.6546 0.6584 1.2352 1.2401 1.4558 1.4594 1.8377 1.8431 2.1200 2.1302 2.3491 2.3570 2.5728 2.5798 9.0029 9.0046 11.3086 11.4228 12.1599 12.2480 12.7093 12.7762 k =-0.1472 0.1587 0.2165 ( 2493 PWs) bands (ev): -17.5854 -17.5851 -15.0688 -15.0542 -14.7009 -14.6946 -14.3814 -14.3634 -7.3446 -7.3432 -3.9201 -3.8764 -3.6692 -3.6448 -2.4568 -2.4081 -0.5276 -0.5154 0.6619 0.6657 1.2478 1.2521 1.4647 1.4684 1.8622 1.8690 2.1098 2.1202 2.3523 2.3607 2.5656 2.5725 8.9553 8.9570 11.2988 11.4089 12.1836 12.2674 12.7106 12.7726 k =-0.1402 0.1512 0.2062 ( 2493 PWs) bands (ev): -17.6070 -17.6067 -15.0364 -15.0220 -14.6976 -14.6916 -14.3733 -14.3557 -7.3823 -7.3812 -3.9096 -3.8665 -3.6799 -3.6562 -2.4753 -2.4278 -0.5155 -0.5038 0.6633 0.6672 1.2609 1.2646 1.4767 1.4806 1.8867 1.8951 2.1003 2.1111 2.3563 2.3653 2.5576 2.5644 8.9072 8.9087 11.2859 11.3911 12.2104 12.2897 12.7137 12.7709 k =-0.1332 0.1436 0.1959 ( 2495 PWs) bands (ev): -17.6277 -17.6275 -15.0048 -14.9905 -14.6944 -14.6887 -14.3655 -14.3483 -7.4188 -7.4178 -3.8992 -3.8569 -3.6895 -3.6667 -2.4944 -2.4481 -0.5030 -0.4917 0.6598 0.6637 1.2724 1.2757 1.4931 1.4971 1.9107 1.9210 2.0916 2.1031 2.3610 2.3705 2.5490 2.5557 8.8585 8.8600 11.2702 11.3699 12.2400 12.3148 12.7184 12.7709 k =-0.1262 0.1360 0.1856 ( 2495 PWs) bands (ev): -17.6476 -17.6474 -14.9740 -14.9600 -14.6912 -14.6858 -14.3581 -14.3414 -7.4538 -7.4529 -3.8889 -3.8475 -3.6981 -3.6762 -2.5139 -2.4690 -0.4901 -0.4792 0.6522 0.6560 1.2810 1.2838 1.5146 1.5187 1.9338 1.9461 2.0842 2.0967 2.3662 2.3763 2.5400 2.5466 8.8097 8.8111 11.2523 11.3461 12.2719 12.3424 12.7243 12.7723 k =-0.1192 0.1285 0.1753 ( 2479 PWs) bands (ev): -17.6665 -17.6663 -14.9442 -14.9304 -14.6882 -14.6831 -14.3511 -14.3348 -7.4873 -7.4866 -3.8789 -3.8383 -3.7057 -3.6848 -2.5336 -2.4902 -0.4768 -0.4664 0.6415 0.6451 1.2860 1.2884 1.5411 1.5453 1.9547 1.9691 2.0791 2.0929 2.3719 2.3825 2.5307 2.5371 8.7609 8.7622 11.2328 11.3205 12.3056 12.3720 12.7313 12.7750 k =-0.1122 0.1209 0.1649 ( 2487 PWs) bands (ev): -17.6845 -17.6844 -14.9154 -14.9020 -14.6853 -14.6805 -14.3444 -14.3287 -7.5193 -7.5187 -3.8692 -3.8295 -3.7122 -3.6925 -2.5535 -2.5116 -0.4634 -0.4534 0.6283 0.6319 1.2875 1.2897 1.5717 1.5759 1.9719 1.9879 2.0781 2.0929 2.3778 2.3889 2.5213 2.5276 8.7124 8.7136 11.2120 11.2937 12.3407 12.4033 12.7392 12.7788 k =-0.1052 0.1134 0.1546 ( 2483 PWs) bands (ev): -17.7016 -17.7015 -14.8878 -14.8747 -14.6825 -14.6780 -14.3382 -14.3231 -7.5497 -7.5492 -3.8597 -3.8211 -3.7178 -3.6992 -2.5733 -2.5331 -0.4499 -0.4404 0.6136 0.6169 1.2863 1.2883 1.6050 1.6092 1.9838 1.9996 2.0840 2.0986 2.3837 2.3953 2.5119 2.5181 8.6645 8.6657 11.1907 11.2663 12.3768 12.4358 12.7479 12.7835 k =-0.0982 0.1058 0.1443 ( 2483 PWs) bands (ev): -17.7177 -17.7176 -14.8614 -14.8486 -14.6798 -14.6756 -14.3323 -14.3178 -7.5784 -7.5780 -3.8506 -3.8132 -3.7223 -3.7051 -2.5928 -2.5544 -0.4364 -0.4274 0.5978 0.6009 1.2831 1.2849 1.6397 1.6440 1.9894 2.0031 2.0977 2.1107 2.3897 2.4017 2.5028 2.5088 8.6176 8.6187 11.1692 11.2389 12.4133 12.4690 12.7572 12.7891 k =-0.0911 0.0983 0.1340 ( 2483 PWs) bands (ev): -17.7328 -17.7327 -14.8363 -14.8240 -14.6773 -14.6734 -14.3269 -14.3130 -7.6055 -7.6051 -3.8418 -3.8058 -3.7258 -3.7101 -2.6120 -2.5755 -0.4231 -0.4146 0.5814 0.5844 1.2786 1.2802 1.6747 1.6790 1.9898 2.0008 2.1166 2.1282 2.3955 2.4079 2.4940 2.4998 8.5719 8.5730 11.1479 11.2118 12.4499 12.5025 12.7671 12.7953 k =-0.0841 0.0907 0.1237 ( 2485 PWs) bands (ev): -17.7468 -17.7468 -14.8127 -14.8008 -14.6748 -14.6712 -14.3218 -14.3087 -7.6307 -7.6305 -3.8335 -3.7991 -3.7283 -3.7143 -2.6305 -2.5960 -0.4100 -0.4021 0.5650 0.5678 1.2732 1.2746 1.7092 1.7135 1.9866 1.9954 2.1378 2.1490 2.4010 2.4138 2.4858 2.4913 8.5279 8.5288 11.1272 11.1855 12.4860 12.5357 12.7775 12.8021 k =-0.0771 0.0831 0.1134 ( 2485 PWs) bands (ev): -17.7598 -17.7598 -14.7905 -14.7791 -14.6725 -14.6692 -14.3172 -14.3048 -7.6542 -7.6540 -3.8257 -3.7931 -3.7298 -3.7176 -2.6483 -2.6160 -0.3974 -0.3900 0.5488 0.5514 1.2674 1.2687 1.7423 1.7467 1.9815 1.9886 2.1599 2.1713 2.4061 2.4193 2.4782 2.4834 8.4858 8.4867 11.1074 11.1603 12.5212 12.5681 12.7884 12.8096 k =-0.0701 0.0756 0.1031 ( 2481 PWs) bands (ev): -17.7717 -17.7717 -14.7699 -14.7590 -14.6704 -14.6674 -14.3129 -14.3014 -7.6758 -7.6756 -3.8185 -3.7880 -3.7305 -3.7201 -2.6651 -2.6351 -0.3852 -0.3784 0.5332 0.5356 1.2615 1.2626 1.7735 1.7779 1.9754 1.9813 2.1819 2.1940 2.4109 2.4244 2.4713 2.4761 8.4460 8.4468 11.0888 11.1364 12.5551 12.5992 12.7998 12.8176 k =-0.0631 0.0680 0.0928 ( 2483 PWs) bands (ev): -17.7826 -17.7826 -14.7510 -14.7408 -14.6683 -14.6656 -14.3090 -14.2984 -7.6955 -7.6954 -3.8119 -3.7838 -3.7303 -3.7219 -2.6808 -2.6533 -0.3737 -0.3676 0.5184 0.5205 1.2556 1.2567 1.8025 1.8068 1.9690 1.9738 2.2034 2.2161 2.4152 2.4290 2.4652 2.4696 8.4087 8.4095 11.0716 11.1140 12.5872 12.6282 12.8117 12.8263 k =-0.0561 0.0605 0.0825 ( 2487 PWs) bands (ev): -17.7923 -17.7923 -14.7338 -14.7243 -14.6663 -14.6639 -14.3055 -14.2959 -7.7132 -7.7131 -3.8059 -3.7805 -3.7294 -3.7229 -2.6952 -2.6703 -0.3630 -0.3575 0.5047 0.5066 1.2501 1.2510 1.8288 1.8330 1.9625 1.9666 2.2238 2.2369 2.4191 2.4330 2.4600 2.4639 8.3744 8.3751 11.0560 11.0934 12.6168 12.6547 12.8242 12.8358 k =-0.0491 0.0529 0.0722 ( 2483 PWs) bands (ev): -17.8010 -17.8009 -14.7186 -14.7099 -14.6644 -14.6622 -14.3024 -14.2938 -7.7290 -7.7289 -3.8006 -3.7781 -3.7280 -3.7232 -2.7082 -2.6859 -0.3532 -0.3483 0.4921 0.4938 1.2449 1.2457 1.8523 1.8564 1.9563 1.9598 2.2428 2.2561 2.4225 2.4366 2.4557 2.4590 8.3434 8.3440 11.0421 11.0746 12.6437 12.6779 12.8372 12.8459 k =-0.0421 0.0453 0.0619 ( 2483 PWs) bands (ev): -17.8085 -17.8084 -14.7054 -14.6975 -14.6624 -14.6605 -14.2997 -14.2921 -7.7427 -7.7427 -3.7959 -3.7765 -3.7263 -3.7231 -2.7195 -2.7001 -0.3444 -0.3402 0.4810 0.4824 1.2403 1.2410 1.8728 1.8766 1.9507 1.9536 2.2602 2.2732 2.4256 2.4395 2.4522 2.4549 8.3158 8.3163 11.0302 11.0578 12.6674 12.6975 12.8505 12.8567 k =-0.0351 0.0378 0.0515 ( 2475 PWs) bands (ev): -17.8148 -17.8148 -14.6943 -14.6875 -14.6603 -14.6587 -14.2972 -14.2908 -7.7544 -7.7544 -3.7918 -3.7756 -3.7245 -3.7225 -2.7291 -2.7127 -0.3367 -0.3332 0.4713 0.4726 1.2363 1.2369 1.8902 1.8936 1.9459 1.9482 2.2756 2.2878 2.4283 2.4417 2.4496 2.4517 8.2921 8.2925 11.0202 11.0431 12.6877 12.7131 12.8636 12.8679 k =-0.0280 0.0302 0.0412 ( 2475 PWs) bands (ev): -17.8200 -17.8200 -14.6855 -14.6800 -14.6579 -14.6568 -14.2952 -14.2900 -7.7640 -7.7640 -3.7882 -3.7753 -3.7228 -3.7218 -2.7367 -2.7235 -0.3302 -0.3274 0.4633 0.4643 1.2329 1.2334 1.9042 1.9071 1.9421 1.9439 2.2887 2.2996 2.4308 2.4430 2.4477 2.4495 8.2723 8.2727 11.0124 11.0306 12.7043 12.7249 12.8759 12.8787 k =-0.0210 0.0227 0.0309 ( 2481 PWs) bands (ev): -17.8241 -17.8241 -14.6791 -14.6750 -14.6553 -14.6547 -14.2934 -14.2895 -7.7715 -7.7715 -3.7852 -3.7755 -3.7214 -3.7209 -2.7424 -2.7324 -0.3250 -0.3229 0.4570 0.4578 1.2303 1.2306 1.9146 1.9170 1.9396 1.9409 2.2996 2.3084 2.4330 2.4427 2.4472 2.4482 8.2567 8.2570 11.0067 11.0203 12.7176 12.7331 12.8866 12.8885 k =-0.0140 0.0151 0.0206 ( 2481 PWs) bands (ev): -17.8270 -17.8270 -14.6748 -14.6722 -14.6529 -14.6527 -14.2919 -14.2893 -7.7769 -7.7768 -3.7826 -3.7762 -3.7203 -3.7202 -2.7461 -2.7393 -0.3211 -0.3197 0.4525 0.4530 1.2284 1.2286 1.9212 1.9228 1.9389 1.9396 2.3079 2.3142 2.4350 2.4415 2.4474 2.4477 8.2455 8.2457 11.0032 11.0123 12.7276 12.7379 12.8950 12.8963 k =-0.0070 0.0076 0.0103 ( 2479 PWs) bands (ev): -17.8288 -17.8288 -14.6722 -14.6710 -14.6512 -14.6512 -14.2908 -14.2895 -7.7801 -7.7801 -3.7804 -3.7772 -3.7197 -3.7197 -2.7476 -2.7442 -0.3187 -0.3179 0.4498 0.4501 1.2273 1.2274 1.9243 1.9251 1.9396 1.9398 2.3137 2.3169 2.4368 2.4400 2.4475 2.4476 8.2387 8.2388 11.0020 11.0066 12.7345 12.7396 12.9005 12.9012 k = 0.0000 0.0000 0.0000 ( 2479 PWs) bands (ev): -17.8293 -17.8293 -14.6710 -14.6710 -14.6506 -14.6506 -14.2900 -14.2900 -7.7811 -7.7811 -3.7786 -3.7786 -3.7195 -3.7195 -2.7470 -2.7470 -0.3176 -0.3176 0.4490 0.4490 1.2269 1.2269 1.9253 1.9253 1.9402 1.9402 2.3167 2.3167 2.4384 2.4384 2.4475 2.4475 8.2365 8.2365 11.0031 11.0031 12.7385 12.7385 12.9026 12.9026 k = 0.0000 0.0000 0.0000 ( 2479 PWs) bands (ev): -17.8293 -17.8293 -14.6710 -14.6710 -14.6506 -14.6506 -14.2900 -14.2900 -7.7811 -7.7811 -3.7786 -3.7786 -3.7195 -3.7195 -2.7470 -2.7470 -0.3176 -0.3176 0.4490 0.4490 1.2269 1.2269 1.9253 1.9253 1.9402 1.9402 2.3167 2.3167 2.4384 2.4384 2.4475 2.4475 8.2365 8.2365 11.0031 11.0031 12.7385 12.7385 12.9026 12.9026 k = 0.0106 0.0099 0.0000 ( 2478 PWs) bands (ev): -17.8287 -17.8287 -14.6711 -14.6711 -14.6508 -14.6508 -14.2916 -14.2916 -7.7792 -7.7792 -3.7777 -3.7777 -3.7186 -3.7186 -2.7483 -2.7483 -0.3168 -0.3168 0.4495 0.4495 1.2262 1.2262 1.9245 1.9245 1.9394 1.9394 2.3146 2.3146 2.4385 2.4385 2.4477 2.4477 8.2393 8.2393 11.0047 11.0047 12.7360 12.7360 12.9000 12.9000 k = 0.0213 0.0197 0.0000 ( 2478 PWs) bands (ev): -17.8266 -17.8266 -14.6715 -14.6715 -14.6511 -14.6511 -14.2963 -14.2963 -7.7735 -7.7735 -3.7749 -3.7749 -3.7158 -3.7158 -2.7522 -2.7522 -0.3146 -0.3146 0.4510 0.4510 1.2239 1.2239 1.9222 1.9222 1.9371 1.9371 2.3082 2.3082 2.4387 2.4387 2.4481 2.4481 8.2475 8.2475 11.0095 11.0095 12.7287 12.7287 12.8922 12.8922 k = 0.0319 0.0296 0.0000 ( 2478 PWs) bands (ev): -17.8232 -17.8232 -14.6722 -14.6722 -14.6518 -14.6518 -14.3042 -14.3042 -7.7641 -7.7641 -3.7703 -3.7703 -3.7111 -3.7111 -2.7586 -2.7586 -0.3110 -0.3110 0.4535 0.4535 1.2201 1.2201 1.9183 1.9183 1.9333 1.9333 2.2976 2.2976 2.4390 2.4390 2.4488 2.4488 8.2612 8.2612 11.0173 11.0173 12.7166 12.7166 12.8793 12.8793 k = 0.0426 0.0395 0.0000 ( 2474 PWs) bands (ev): -17.8184 -17.8184 -14.6731 -14.6731 -14.6527 -14.6527 -14.3153 -14.3153 -7.7509 -7.7509 -3.7638 -3.7638 -3.7047 -3.7047 -2.7677 -2.7677 -0.3059 -0.3059 0.4568 0.4568 1.2149 1.2149 1.9128 1.9128 1.9280 1.9280 2.2829 2.2829 2.4396 2.4396 2.4498 2.4498 8.2803 8.2803 11.0282 11.0282 12.6999 12.6999 12.8615 12.8615 k = 0.0532 0.0493 0.0000 ( 2474 PWs) bands (ev): -17.8123 -17.8123 -14.6743 -14.6743 -14.6538 -14.6538 -14.3293 -14.3293 -7.7340 -7.7340 -3.7556 -3.7556 -3.6964 -3.6964 -2.7792 -2.7792 -0.2993 -0.2993 0.4609 0.4609 1.2082 1.2082 1.9057 1.9057 1.9209 1.9209 2.2642 2.2642 2.4405 2.4405 2.4512 2.4512 8.3044 8.3044 11.0421 11.0421 12.6787 12.6787 12.8390 12.8390 k = 0.0638 0.0592 0.0000 ( 2482 PWs) bands (ev): -17.8048 -17.8048 -14.6757 -14.6757 -14.6552 -14.6552 -14.3464 -14.3464 -7.7135 -7.7135 -3.7455 -3.7455 -3.6863 -3.6863 -2.7932 -2.7932 -0.2913 -0.2913 0.4657 0.4657 1.2003 1.2003 1.8968 1.8968 1.9122 1.9122 2.2416 2.2416 2.4418 2.4418 2.4531 2.4531 8.3336 8.3336 11.0590 11.0590 12.6533 12.6533 12.8120 12.8120 k = 0.0745 0.0691 0.0000 ( 2482 PWs) bands (ev): -17.7960 -17.7960 -14.6773 -14.6773 -14.6568 -14.6568 -14.3665 -14.3665 -7.6895 -7.6895 -3.7336 -3.7336 -3.6745 -3.6745 -2.8097 -2.8097 -0.2819 -0.2819 0.4711 0.4711 1.1911 1.1911 1.8862 1.8862 1.9017 1.9017 2.2155 2.2155 2.4437 2.4437 2.4554 2.4554 8.3676 8.3676 11.0786 11.0786 12.6240 12.6240 12.7809 12.7809 k = 0.0851 0.0790 0.0000 ( 2482 PWs) bands (ev): -17.7858 -17.7858 -14.6793 -14.6793 -14.6587 -14.6587 -14.3893 -14.3893 -7.6620 -7.6620 -3.7200 -3.7200 -3.6609 -3.6609 -2.8285 -2.8285 -0.2711 -0.2711 0.4769 0.4769 1.1808 1.1808 1.8738 1.8738 1.8893 1.8893 2.1860 2.1860 2.4462 2.4462 2.4584 2.4584 8.4061 8.4061 11.1009 11.1009 12.5910 12.5911 12.7460 12.7460 k = 0.0957 0.0888 0.0000 ( 2474 PWs) bands (ev): -17.7742 -17.7742 -14.6814 -14.6814 -14.6608 -14.6608 -14.4149 -14.4149 -7.6312 -7.6312 -3.7047 -3.7047 -3.6456 -3.6456 -2.8496 -2.8496 -0.2590 -0.2590 0.4829 0.4829 1.1696 1.1696 1.8595 1.8595 1.8750 1.8750 2.1534 2.1534 2.4494 2.4494 2.4620 2.4620 8.4488 8.4488 11.1257 11.1257 12.5548 12.5548 12.7076 12.7076 k = 0.1064 0.0987 0.0000 ( 2474 PWs) bands (ev): -17.7613 -17.7613 -14.6838 -14.6838 -14.6630 -14.6630 -14.4431 -14.4431 -7.5971 -7.5971 -3.6878 -3.6878 -3.6286 -3.6286 -2.8729 -2.8729 -0.2454 -0.2454 0.4889 0.4889 1.1575 1.1575 1.8433 1.8433 1.8588 1.8588 2.1180 2.1180 2.4534 2.4534 2.4663 2.4663 8.4956 8.4956 11.1528 11.1528 12.5155 12.5155 12.6660 12.6660 k = 0.1170 0.1086 0.0000 ( 2474 PWs) bands (ev): -17.7471 -17.7471 -14.6864 -14.6864 -14.6655 -14.6655 -14.4739 -14.4739 -7.5599 -7.5599 -3.6692 -3.6692 -3.6100 -3.6100 -2.8984 -2.8984 -0.2306 -0.2306 0.4948 0.4948 1.1447 1.1447 1.8252 1.8252 1.8406 1.8406 2.0800 2.0800 2.4582 2.4582 2.4713 2.4713 8.5460 8.5460 11.1821 11.1821 12.4736 12.4736 12.6217 12.6217 k = 0.1277 0.1184 0.0000 ( 2462 PWs) bands (ev): -17.7316 -17.7316 -14.6892 -14.6892 -14.6682 -14.6682 -14.5070 -14.5070 -7.5196 -7.5196 -3.6491 -3.6491 -3.5898 -3.5898 -2.9260 -2.9260 -0.2144 -0.2144 0.5004 0.5004 1.1314 1.1314 1.8052 1.8052 1.8204 1.8204 2.0399 2.0399 2.4638 2.4638 2.4771 2.4771 8.5997 8.5997 11.2135 11.2135 12.4294 12.4294 12.5750 12.5750 k = 0.1383 0.1283 0.0000 ( 2478 PWs) bands (ev): -17.7147 -17.7147 -14.6923 -14.6923 -14.6710 -14.6710 -14.5424 -14.5424 -7.4765 -7.4765 -3.6275 -3.6275 -3.5681 -3.5681 -2.9556 -2.9556 -0.1971 -0.1971 0.5053 0.5053 1.1177 1.1177 1.7832 1.7832 1.7983 1.7983 1.9979 1.9979 2.4703 2.4703 2.4837 2.4837 8.6565 8.6565 11.2465 11.2465 12.3832 12.3832 12.5262 12.5262 k = 0.1489 0.1382 0.0000 ( 2478 PWs) bands (ev): -17.6966 -17.6966 -14.6957 -14.6957 -14.6740 -14.6740 -14.5798 -14.5798 -7.4306 -7.4306 -3.6044 -3.6044 -3.5449 -3.5449 -2.9872 -2.9872 -0.1785 -0.1785 0.5093 0.5093 1.1039 1.1039 1.7594 1.7594 1.7742 1.7742 1.9543 1.9543 2.4777 2.4777 2.4912 2.4912 8.7159 8.7159 11.2811 11.2811 12.3353 12.3353 12.4757 12.4757 k = 0.1596 0.1480 0.0000 ( 2478 PWs) bands (ev): -17.6771 -17.6771 -14.6997 -14.6997 -14.6772 -14.6772 -14.6189 -14.6189 -7.3822 -7.3822 -3.5800 -3.5800 -3.5203 -3.5203 -3.0206 -3.0206 -0.1587 -0.1587 0.5123 0.5123 1.0900 1.0900 1.7338 1.7338 1.7483 1.7483 1.9095 1.9095 2.4860 2.4860 2.4994 2.4994 8.7778 8.7778 11.3169 11.3169 12.2861 12.2861 12.4238 12.4238 k = 0.1702 0.1579 0.0000 ( 2482 PWs) bands (ev): -17.6564 -17.6564 -14.7051 -14.7051 -14.6805 -14.6805 -14.6586 -14.6586 -7.3312 -7.3312 -3.5543 -3.5543 -3.4944 -3.4944 -3.0558 -3.0558 -0.1379 -0.1379 0.5141 0.5141 1.0763 1.0763 1.7063 1.7063 1.7205 1.7205 1.8638 1.8638 2.4952 2.4952 2.5084 2.5084 8.8416 8.8416 11.3538 11.3538 12.2359 12.2359 12.3707 12.3707 k = 0.1809 0.1678 0.0000 ( 2482 PWs) bands (ev): -17.6344 -17.6344 -14.7192 -14.7192 -14.6915 -14.6915 -14.6838 -14.6838 -7.2779 -7.2779 -3.5274 -3.5274 -3.4673 -3.4673 -3.0926 -3.0926 -0.1160 -0.1160 0.5144 0.5144 1.0628 1.0628 1.6772 1.6772 1.6911 1.6911 1.8176 1.8176 2.5051 2.5051 2.5182 2.5182 8.9071 8.9071 11.3914 11.3914 12.1850 12.1850 12.3169 12.3169 k = 0.1915 0.1776 0.0000 ( 2482 PWs) bands (ev): -17.6111 -17.6111 -14.7560 -14.7560 -14.7036 -14.7036 -14.6873 -14.6873 -7.2223 -7.2223 -3.4996 -3.4996 -3.4389 -3.4389 -3.1310 -3.1310 -0.0931 -0.0931 0.5132 0.5132 1.0496 1.0496 1.6465 1.6465 1.6601 1.6601 1.7711 1.7711 2.5158 2.5158 2.5287 2.5287 8.9741 8.9741 11.4295 11.4295 12.1338 12.1338 12.2625 12.2625 k = 0.2021 0.1875 0.0000 ( 2474 PWs) bands (ev): -17.5866 -17.5866 -14.8010 -14.8010 -14.7090 -14.7090 -14.6909 -14.6909 -7.1647 -7.1647 -3.4709 -3.4709 -3.4095 -3.4095 -3.1707 -3.1707 -0.0694 -0.0694 0.5102 0.5102 1.0368 1.0368 1.6142 1.6142 1.6276 1.6276 1.7248 1.7248 2.5271 2.5271 2.5398 2.5398 9.0420 9.0420 11.4676 11.4676 12.0825 12.0825 12.2079 12.2079 k = 0.2128 0.1974 0.0000 ( 2466 PWs) bands (ev): -17.5609 -17.5609 -14.8486 -14.8486 -14.7134 -14.7134 -14.6946 -14.6946 -7.1052 -7.1052 -3.4417 -3.4417 -3.3790 -3.3790 -3.2115 -3.2115 -0.0448 -0.0448 0.5055 0.5055 1.0243 1.0243 1.5807 1.5807 1.5938 1.5938 1.6789 1.6789 2.5391 2.5391 2.5515 2.5515 9.1107 9.1107 11.5054 11.5054 12.0315 12.0315 12.1532 12.1532 k = 0.2234 0.2072 0.0000 ( 2470 PWs) bands (ev): -17.5339 -17.5339 -14.8978 -14.8978 -14.7175 -14.7175 -14.6983 -14.6983 -7.0440 -7.0440 -3.4130 -3.4130 -3.3477 -3.3477 -3.2524 -3.2524 -0.0196 -0.0196 0.4992 0.4992 1.0122 1.0122 1.5459 1.5459 1.5587 1.5587 1.6338 1.6338 2.5517 2.5517 2.5637 2.5637 9.1798 9.1798 11.5424 11.5424 11.9814 11.9814 12.0987 12.0987 k = 0.2340 0.2171 0.0000 ( 2470 PWs) bands (ev): -17.5058 -17.5058 -14.9483 -14.9483 -14.7215 -14.7215 -14.7020 -14.7020 -6.9810 -6.9810 -3.3878 -3.3878 -3.3156 -3.3156 -3.2905 -3.2905 0.0062 0.0062 0.4912 0.4912 1.0001 1.0001 1.5100 1.5100 1.5226 1.5226 1.5898 1.5898 2.5647 2.5647 2.5764 2.5764 9.2489 9.2489 11.5779 11.5779 11.9327 11.9327 12.0447 12.0447 k = 0.2447 0.2270 0.0000 ( 2478 PWs) bands (ev): -17.4765 -17.4765 -14.9999 -14.9999 -14.7254 -14.7254 -14.7058 -14.7058 -6.9166 -6.9166 -3.3817 -3.3817 -3.3102 -3.3102 -3.2828 -3.2828 0.0324 0.0324 0.4818 0.4818 0.9880 0.9880 1.4732 1.4732 1.4856 1.4856 1.5471 1.5471 2.5781 2.5781 2.5895 2.5895 9.3178 9.3178 11.6106 11.6106 11.8868 11.8868 11.9911 11.9911 k = 0.2553 0.2369 0.0000 ( 2486 PWs) bands (ev): -17.4460 -17.4460 -15.0526 -15.0526 -14.7293 -14.7293 -14.7096 -14.7096 -6.8509 -6.8509 -3.4116 -3.4116 -3.2947 -3.2947 -3.2494 -3.2494 0.0588 0.0588 0.4713 0.4713 0.9757 0.9757 1.4357 1.4357 1.4479 1.4479 1.5061 1.5061 2.5918 2.5918 2.6028 2.6028 9.3863 9.3863 11.6380 11.6380 11.8461 11.8461 11.9384 11.9384 k = 0.2660 0.2467 0.0000 ( 2486 PWs) bands (ev): -17.4144 -17.4144 -15.1061 -15.1061 -14.7332 -14.7332 -14.7133 -14.7133 -6.7839 -6.7839 -3.4557 -3.4557 -3.2659 -3.2659 -3.2156 -3.2156 0.0852 0.0852 0.4600 0.4600 0.9629 0.9629 1.3976 1.3976 1.4097 1.4097 1.4670 1.4670 2.6058 2.6058 2.6164 2.6164 9.4539 9.4539 11.6544 11.6544 11.8163 11.8163 11.8867 11.8867 k = 0.2766 0.2566 0.0000 ( 2486 PWs) bands (ev): -17.3817 -17.3817 -15.1603 -15.1603 -14.7370 -14.7370 -14.7170 -14.7170 -6.7159 -6.7159 -3.5038 -3.5038 -3.2338 -3.2338 -3.1815 -3.1815 0.1113 0.1113 0.4483 0.4483 0.9494 0.9494 1.3590 1.3590 1.3712 1.3712 1.4300 1.4300 2.6199 2.6199 2.6301 2.6301 9.5205 9.5205 11.6511 11.6511 11.8060 11.8060 11.8362 11.8362 k = 0.2872 0.2665 0.0000 ( 2486 PWs) bands (ev): -17.3480 -17.3480 -15.2151 -15.2151 -14.7408 -14.7408 -14.7207 -14.7207 -6.6470 -6.6470 -3.5541 -3.5541 -3.2007 -3.2007 -3.1472 -3.1472 0.1366 0.1366 0.4368 0.4368 0.9352 0.9352 1.3202 1.3202 1.3326 1.3326 1.3952 1.3952 2.6341 2.6341 2.6439 2.6439 9.5857 9.5857 11.6276 11.6276 11.7867 11.7867 11.8162 11.8162 k = 0.2979 0.2763 0.0000 ( 2470 PWs) bands (ev): -17.3132 -17.3132 -15.2704 -15.2704 -14.7444 -14.7444 -14.7243 -14.7243 -6.5774 -6.5774 -3.6058 -3.6058 -3.1671 -3.1671 -3.1128 -3.1128 0.1604 0.1604 0.4262 0.4262 0.9200 0.9200 1.2812 1.2812 1.2940 1.2940 1.3629 1.3629 2.6483 2.6483 2.6577 2.6577 9.6494 9.6494 11.5932 11.5932 11.7389 11.7389 11.8368 11.8368 k = 0.3085 0.2862 0.0000 ( 2466 PWs) bands (ev): -17.2774 -17.2774 -15.3261 -15.3261 -14.7480 -14.7480 -14.7278 -14.7278 -6.5071 -6.5071 -3.6588 -3.6588 -3.1335 -3.1335 -3.0787 -3.0787 0.1820 0.1820 0.4175 0.4175 0.9040 0.9040 1.2423 1.2423 1.2557 1.2557 1.3330 1.3330 2.6624 2.6624 2.6714 2.6714 9.7113 9.7113 11.5548 11.5548 11.6927 11.6927 11.8614 11.8614 k = 0.3191 0.2961 0.0000 ( 2466 PWs) bands (ev): -17.2407 -17.2407 -15.3820 -15.3820 -14.7515 -14.7515 -14.7313 -14.7313 -6.4364 -6.4364 -3.7127 -3.7127 -3.1000 -3.1000 -3.0448 -3.0448 0.2001 0.2001 0.4120 0.4120 0.8872 0.8872 1.2037 1.2037 1.2177 1.2177 1.3054 1.3054 2.6763 2.6763 2.6848 2.6848 9.7710 9.7710 11.5155 11.5155 11.6482 11.6482 11.8868 11.8868 k = 0.3298 0.3059 0.0000 ( 2466 PWs) bands (ev): -17.2031 -17.2031 -15.4381 -15.4381 -14.7549 -14.7549 -14.7346 -14.7346 -6.3655 -6.3655 -3.7675 -3.7675 -3.0669 -3.0669 -3.0114 -3.0114 0.2134 0.2134 0.4109 0.4109 0.8699 0.8699 1.1655 1.1655 1.1803 1.1803 1.2801 1.2801 2.6899 2.6899 2.6980 2.6980 9.8284 9.8284 11.4767 11.4767 11.6055 11.6055 11.9119 11.9119 k = 0.3404 0.3158 0.0000 ( 2470 PWs) bands (ev): -17.1646 -17.1646 -15.4942 -15.4942 -14.7581 -14.7581 -14.7378 -14.7378 -6.2946 -6.2946 -3.8231 -3.8231 -3.0345 -3.0345 -2.9787 -2.9787 0.2209 0.2209 0.4153 0.4153 0.8524 0.8524 1.1281 1.1281 1.1437 1.1437 1.2566 1.2566 2.7032 2.7032 2.7109 2.7109 9.8833 9.8833 11.4389 11.4389 11.5647 11.5647 11.9361 11.9361 k = 0.3511 0.3257 0.0000 ( 2462 PWs) bands (ev): -17.1254 -17.1254 -15.5502 -15.5502 -14.7612 -14.7612 -14.7409 -14.7409 -6.2238 -6.2238 -3.8791 -3.8791 -3.0028 -3.0028 -2.9468 -2.9468 0.2227 0.2227 0.4252 0.4252 0.8353 0.8353 1.0917 1.0917 1.1081 1.1081 1.2348 1.2348 2.7161 2.7161 2.7233 2.7233 9.9355 9.9355 11.4027 11.4027 11.5261 11.5261 11.9589 11.9589 k = 0.3617 0.3355 0.0000 ( 2462 PWs) bands (ev): -17.0855 -17.0855 -15.6059 -15.6059 -14.7642 -14.7642 -14.7438 -14.7438 -6.1534 -6.1534 -3.9356 -3.9356 -2.9722 -2.9722 -2.9159 -2.9159 0.2196 0.2196 0.4393 0.4393 0.8190 0.8190 1.0564 1.0564 1.0736 1.0736 1.2142 1.2142 2.7285 2.7285 2.7352 2.7352 9.9848 9.9848 11.3682 11.3682 11.4896 11.4896 11.9803 11.9803 k = 0.3723 0.3454 0.0000 ( 2462 PWs) bands (ev): -17.0450 -17.0450 -15.6612 -15.6612 -14.7670 -14.7670 -14.7465 -14.7465 -6.0837 -6.0837 -3.9921 -3.9921 -2.9427 -2.9427 -2.8862 -2.8862 0.2132 0.2132 0.4562 0.4562 0.8040 0.8040 1.0225 1.0225 1.0405 1.0405 1.1947 1.1947 2.7403 2.7403 2.7466 2.7466 10.0311 10.0311 11.3357 11.3357 11.4555 11.4555 12.0001 12.0001 k = 0.3830 0.3553 0.0000 ( 2450 PWs) bands (ev): -17.0041 -17.0041 -15.7160 -15.7160 -14.7696 -14.7696 -14.7491 -14.7491 -6.0150 -6.0150 -4.0486 -4.0486 -2.9146 -2.9146 -2.8579 -2.8579 0.2047 0.2047 0.4740 0.4740 0.7910 0.7910 0.9903 0.9903 1.0090 1.0090 1.1759 1.1759 2.7515 2.7515 2.7573 2.7573 10.0742 10.0742 11.3054 11.3054 11.4237 11.4237 12.0184 12.0184 k = 0.3936 0.3652 0.0000 ( 2458 PWs) bands (ev): -16.9629 -16.9629 -15.7699 -15.7699 -14.7720 -14.7720 -14.7515 -14.7515 -5.9477 -5.9477 -4.1045 -4.1045 -2.8882 -2.8882 -2.8313 -2.8313 0.1952 0.1952 0.4915 0.4915 0.7807 0.7807 0.9599 0.9599 0.9794 0.9794 1.1576 1.1576 2.7620 2.7620 2.7673 2.7673 10.1139 10.1139 11.2773 11.2773 11.3943 11.3943 12.0350 12.0350 k = 0.4043 0.3750 0.0000 ( 2458 PWs) bands (ev): -16.9216 -16.9216 -15.8228 -15.8228 -14.7742 -14.7742 -14.7537 -14.7537 -5.8822 -5.8822 -4.1596 -4.1596 -2.8635 -2.8635 -2.8064 -2.8064 0.1854 0.1854 0.5075 0.5075 0.7737 0.7737 0.9317 0.9317 0.9518 0.9518 1.1396 1.1396 2.7717 2.7717 2.7765 2.7765 10.1501 10.1501 11.2516 11.2516 11.3675 11.3675 12.0501 12.0501 k = 0.4149 0.3849 0.0000 ( 2458 PWs) bands (ev): -16.8806 -16.8806 -15.8743 -15.8743 -14.7762 -14.7762 -14.7556 -14.7556 -5.8191 -5.8191 -4.2133 -4.2133 -2.8409 -2.8409 -2.7836 -2.7836 0.1757 0.1757 0.5210 0.5210 0.7706 0.7706 0.9058 0.9058 0.9264 0.9264 1.1220 1.1220 2.7806 2.7806 2.7849 2.7849 10.1828 10.1828 11.2284 11.2284 11.3433 11.3433 12.0635 12.0635 k = 0.4255 0.3948 0.0000 ( 2458 PWs) bands (ev): -16.8402 -16.8402 -15.9241 -15.9241 -14.7780 -14.7780 -14.7574 -14.7574 -5.7591 -5.7591 -4.2649 -4.2649 -2.8204 -2.8204 -2.7629 -2.7629 0.1666 0.1666 0.5314 0.5314 0.7715 0.7715 0.8824 0.8824 0.9036 0.9036 1.1046 1.1046 2.7885 2.7885 2.7924 2.7924 10.2119 10.2119 11.2077 11.2077 11.3218 11.3218 12.0753 12.0753 k = 0.4362 0.4046 0.0000 ( 2458 PWs) bands (ev): -16.8009 -16.8009 -15.9715 -15.9715 -14.7796 -14.7796 -14.7590 -14.7590 -5.7030 -5.7030 -4.3137 -4.3137 -2.8022 -2.8022 -2.7446 -2.7446 0.1583 0.1583 0.5386 0.5386 0.7762 0.7762 0.8618 0.8618 0.8833 0.8833 1.0876 1.0876 2.7956 2.7956 2.7990 2.7990 10.2372 10.2372 11.1896 11.1896 11.3031 11.3031 12.0855 12.0855 k = 0.4468 0.4145 0.0000 ( 2458 PWs) bands (ev): -16.7636 -16.7636 -16.0158 -16.0158 -14.7809 -14.7809 -14.7603 -14.7603 -5.6518 -5.6518 -4.3586 -4.3586 -2.7866 -2.7866 -2.7288 -2.7288 0.1510 0.1510 0.5431 0.5431 0.7838 0.7838 0.8443 0.8443 0.8659 0.8659 1.0713 1.0713 2.8017 2.8017 2.8046 2.8046 10.2587 10.2587 11.1742 11.1742 11.2871 11.2871 12.0941 12.0941 k = 0.4574 0.4244 0.0000 ( 2454 PWs) bands (ev): -16.7292 -16.7292 -16.0559 -16.0559 -14.7820 -14.7820 -14.7614 -14.7614 -5.6069 -5.6069 -4.3984 -4.3984 -2.7735 -2.7735 -2.7156 -2.7156 0.1449 0.1449 0.5454 0.5454 0.7928 0.7928 0.8303 0.8303 0.8516 0.8516 1.0560 1.0560 2.8067 2.8068 2.8092 2.8092 10.2764 10.2764 11.1616 11.1616 11.2740 11.2740 12.1012 12.1012 k = 0.4681 0.4342 0.0000 ( 2450 PWs) bands (ev): -16.6992 -16.6992 -16.0903 -16.0903 -14.7829 -14.7829 -14.7622 -14.7622 -5.5695 -5.5695 -4.4317 -4.4317 -2.7633 -2.7633 -2.7053 -2.7053 0.1400 0.1400 0.5464 0.5464 0.8002 0.8002 0.8212 0.8212 0.8405 0.8405 1.0423 1.0423 2.8108 2.8108 2.8128 2.8128 10.2902 10.2902 11.1517 11.1517 11.2638 11.2638 12.1067 12.1067 k = 0.4787 0.4441 0.0000 ( 2442 PWs) bands (ev): -16.6754 -16.6754 -16.1173 -16.1173 -14.7835 -14.7835 -14.7628 -14.7628 -5.5414 -5.5414 -4.4569 -4.4569 -2.7559 -2.7559 -2.6978 -2.6978 0.1365 0.1365 0.5466 0.5466 0.8015 0.8015 0.8198 0.8199 0.8332 0.8332 1.0313 1.0313 2.8137 2.8137 2.8154 2.8154 10.3001 10.3001 11.1446 11.1446 11.2564 11.2564 12.1106 12.1106 k = 0.4894 0.4540 0.0000 ( 2442 PWs) bands (ev): -16.6599 -16.6599 -16.1347 -16.1347 -14.7839 -14.7839 -14.7632 -14.7632 -5.5238 -5.5238 -4.4728 -4.4728 -2.7514 -2.7514 -2.6933 -2.6933 0.1344 0.1344 0.5465 0.5465 0.7990 0.7990 0.8212 0.8212 0.8307 0.8307 1.0241 1.0241 2.8155 2.8155 2.8169 2.8169 10.3060 10.3060 11.1403 11.1403 11.2520 11.2520 12.1129 12.1129 k = 0.5000 0.4638 0.0000 ( 2442 PWs) bands (ev): -16.6545 -16.6545 -16.1407 -16.1407 -14.7840 -14.7840 -14.7633 -14.7633 -5.5178 -5.5178 -4.4782 -4.4782 -2.7499 -2.7499 -2.6918 -2.6918 0.1336 0.1336 0.5465 0.5465 0.7978 0.7978 0.8211 0.8211 0.8310 0.8310 1.0215 1.0215 2.8161 2.8161 2.8174 2.8174 10.3080 10.3080 11.1389 11.1389 11.2505 11.2505 12.1137 12.1137 k = 0.5000 0.4638 0.0000 ( 2442 PWs) bands (ev): -16.6545 -16.6545 -16.1407 -16.1407 -14.7840 -14.7840 -14.7633 -14.7633 -5.5178 -5.5178 -4.4782 -4.4782 -2.7499 -2.7499 -2.6918 -2.6918 0.1336 0.1336 0.5465 0.5465 0.7978 0.7978 0.8211 0.8211 0.8310 0.8310 1.0215 1.0215 2.8161 2.8161 2.8174 2.8174 10.3080 10.3080 11.1389 11.1389 11.2505 11.2505 12.1137 12.1137 k = 0.4932 0.4712 0.0100 ( 2442 PWs) bands (ev): -16.6547 -16.6546 -16.1410 -16.1402 -14.7845 -14.7833 -14.7632 -14.7632 -5.5185 -5.5184 -4.4799 -4.4767 -2.7516 -2.7481 -2.6919 -2.6914 0.1318 0.1327 0.5368 0.5418 0.7799 0.7846 0.8160 0.8213 0.8519 0.8616 1.0203 1.0279 2.8156 2.8159 2.8169 2.8173 10.3062 10.3068 11.1367 11.1422 11.2507 11.2513 12.1126 12.1181 k = 0.4864 0.4785 0.0199 ( 2454 PWs) bands (ev): -16.6551 -16.6551 -16.1411 -16.1395 -14.7848 -14.7825 -14.7630 -14.7629 -5.5207 -5.5205 -4.4817 -4.4753 -2.7531 -2.7465 -2.6920 -2.6907 0.1270 0.1287 0.5158 0.5245 0.7512 0.7564 0.8282 0.8351 0.8881 0.8984 1.0248 1.0394 2.8145 2.8150 2.8161 2.8169 10.3015 10.3027 11.1353 11.1462 11.2518 11.2532 12.1147 12.1257 k = 0.4797 0.4858 0.0299 ( 2460 PWs) bands (ev): -16.6559 -16.6558 -16.1410 -16.1385 -14.7850 -14.7815 -14.7625 -14.7623 -5.5243 -5.5240 -4.4835 -4.4741 -2.7548 -2.7456 -2.6916 -2.6889 0.1192 0.1214 0.4884 0.4993 0.7218 0.7283 0.8439 0.8548 0.9285 0.9391 1.0353 1.0555 2.8127 2.8131 2.8150 2.8162 10.2941 10.2958 11.1344 11.1505 11.2539 11.2567 12.1201 12.1364 k = 0.4729 0.4931 0.0399 ( 2454 PWs) bands (ev): -16.6570 -16.6569 -16.1406 -16.1373 -14.7850 -14.7805 -14.7619 -14.7614 -5.5294 -5.5290 -4.4853 -4.4728 -2.7570 -2.7460 -2.6905 -2.6855 0.1079 0.1105 0.4585 0.4706 0.6937 0.7018 0.8596 0.8741 0.9723 0.9839 1.0523 1.0757 2.8100 2.8103 2.8136 2.8152 10.2841 10.2863 11.1335 11.1547 11.2573 11.2625 12.1287 12.1503 k = 0.4661 0.5004 0.0499 ( 2450 PWs) bands (ev): -16.6585 -16.6585 -16.1399 -16.1358 -14.7850 -14.7796 -14.7609 -14.7599 -5.5362 -5.5356 -4.4868 -4.4715 -2.7604 -2.7484 -2.6881 -2.6799 0.0929 0.0954 0.4287 0.4412 0.6677 0.6774 0.8740 0.8906 1.0183 1.0321 1.0756 1.0995 2.8065 2.8068 2.8119 2.8139 10.2718 10.2744 11.1322 11.1579 11.2625 11.2710 12.1404 12.1671 k = 0.4593 0.5077 0.0598 ( 2450 PWs) bands (ev): -16.6605 -16.6605 -16.1387 -16.1338 -14.7849 -14.7788 -14.7597 -14.7580 -5.5447 -5.5440 -4.4880 -4.4699 -2.7655 -2.7529 -2.6840 -2.6720 0.0741 0.0761 0.4001 0.4124 0.6447 0.6556 0.8870 0.9043 1.0635 1.0829 1.1061 1.1261 2.8022 2.8025 2.8099 2.8123 10.2573 10.2603 11.1298 11.1596 11.2700 11.2826 12.1553 12.1868 k = 0.4525 0.5150 0.0698 ( 2450 PWs) bands (ev): -16.6631 -16.6631 -16.1370 -16.1314 -14.7849 -14.7781 -14.7580 -14.7554 -5.5550 -5.5541 -4.4886 -4.4678 -2.7724 -2.7595 -2.6779 -2.6620 0.0513 0.0525 0.3733 0.3849 0.6254 0.6372 0.8988 0.9159 1.1042 1.1346 1.1452 1.1564 2.7971 2.7974 2.8074 2.8102 10.2410 10.2443 11.1262 11.1597 11.2800 11.2971 12.1730 12.2092 k = 0.4457 0.5223 0.0798 ( 2448 PWs) bands (ev): -16.6664 -16.6663 -16.1347 -16.1284 -14.7850 -14.7777 -14.7559 -14.7523 -5.5673 -5.5663 -4.4884 -4.4651 -2.7812 -2.7680 -2.6700 -2.6502 0.0248 0.0254 0.3479 0.3587 0.6102 0.6226 0.9099 0.9263 1.1396 1.1765 1.1933 1.1982 2.7912 2.7916 2.8045 2.8076 10.2232 10.2267 11.1213 11.1579 11.2925 11.3143 12.1936 12.2342 k = 0.4390 0.5296 0.0897 ( 2444 PWs) bands (ev): -16.6704 -16.6704 -16.1317 -16.1247 -14.7851 -14.7774 -14.7532 -14.7486 -5.5817 -5.5805 -4.4872 -4.4616 -2.7919 -2.7781 -2.6603 -2.6369 -0.0056 -0.0039 0.3235 0.3333 0.5996 0.6122 0.9206 0.9360 1.1726 1.2079 1.2478 1.2499 2.7847 2.7852 2.8010 2.8044 10.2039 10.2077 11.1152 11.1547 11.3075 11.3338 12.2169 12.2617 k = 0.4322 0.5370 0.0997 ( 2450 PWs) bands (ev): -16.6753 -16.6752 -16.1279 -16.1202 -14.7853 -14.7772 -14.7501 -14.7443 -5.5982 -5.5968 -4.4849 -4.4572 -2.8041 -2.7898 -2.6491 -2.6224 -0.0384 -0.0354 0.2995 0.3083 0.5937 0.6061 0.9312 0.9455 1.2043 1.2378 1.3034 1.3047 2.7775 2.7780 2.7970 2.8007 10.1836 10.1875 11.1082 11.1501 11.3247 11.3554 12.2427 12.2914 k = 0.4254 0.5443 0.1097 ( 2446 PWs) bands (ev): -16.6812 -16.6811 -16.1231 -16.1148 -14.7856 -14.7771 -14.7464 -14.7395 -5.6171 -5.6154 -4.4814 -4.4517 -2.8179 -2.8029 -2.6366 -2.6068 -0.0727 -0.0683 0.2756 0.2836 0.5924 0.6045 0.9419 0.9552 1.2353 1.2671 1.3593 1.3607 2.7696 2.7702 2.7923 2.7963 10.1624 10.1664 11.1004 11.1447 11.3438 11.3786 12.2708 12.3231 k = 0.4186 0.5516 0.1197 ( 2454 PWs) bands (ev): -16.6882 -16.6880 -16.1172 -16.1084 -14.7859 -14.7771 -14.7422 -14.7342 -5.6383 -5.6364 -4.4765 -4.4449 -2.8330 -2.8173 -2.6230 -2.5904 -0.1079 -0.1021 0.2516 0.2591 0.5953 0.6069 0.9528 0.9652 1.2655 1.2958 1.4154 1.4171 2.7610 2.7618 2.7870 2.7912 10.1404 10.1446 11.0922 11.1385 11.3644 11.4032 12.3009 12.3566 k = 0.4118 0.5589 0.1296 ( 2454 PWs) bands (ev): -16.6963 -16.6960 -16.1102 -16.1008 -14.7862 -14.7771 -14.7375 -14.7285 -5.6618 -5.6596 -4.4701 -4.4369 -2.8494 -2.8330 -2.6084 -2.5732 -0.1433 -0.1362 0.2277 0.2347 0.6021 0.6131 0.9641 0.9757 1.2948 1.3237 1.4716 1.4735 2.7519 2.7528 2.7809 2.7854 10.1179 10.1221 11.0837 11.1320 11.3865 11.4290 12.3330 12.3918 k = 0.4051 0.5662 0.1396 ( 2458 PWs) bands (ev): -16.7056 -16.7053 -16.1020 -16.0921 -14.7865 -14.7771 -14.7324 -14.7224 -5.6877 -5.6852 -4.4622 -4.4275 -2.8669 -2.8497 -2.5931 -2.5556 -0.1784 -0.1702 0.2040 0.2107 0.6123 0.6227 0.9757 0.9867 1.3230 1.3507 1.5275 1.5297 2.7421 2.7432 2.7740 2.7787 10.0949 10.0992 11.0751 11.1253 11.4098 11.4557 12.3666 12.4284 k = 0.3983 0.5735 0.1496 ( 2467 PWs) bands (ev): -16.7161 -16.7158 -16.0925 -16.0822 -14.7867 -14.7771 -14.7268 -14.7158 -5.7159 -5.7131 -4.4529 -4.4168 -2.8855 -2.8676 -2.5771 -2.5376 -0.2130 -0.2036 0.1807 0.1872 0.6255 0.6353 0.9878 0.9982 1.3500 1.3765 1.5830 1.5853 2.7318 2.7331 2.7663 2.7711 10.0716 10.0759 11.0666 11.1186 11.4340 11.4833 12.4017 12.4661 k = 0.3915 0.5808 0.1596 ( 2467 PWs) bands (ev): -16.7280 -16.7275 -16.0817 -16.0709 -14.7868 -14.7770 -14.7207 -14.7089 -5.7463 -5.7433 -4.4421 -4.4048 -2.9051 -2.8864 -2.5608 -2.5193 -0.2466 -0.2362 0.1582 0.1646 0.6411 0.6504 1.0003 1.0103 1.3758 1.4011 1.6379 1.6404 2.7210 2.7225 2.7577 2.7626 10.0481 10.0525 11.0585 11.1122 11.4592 11.5116 12.4378 12.5047 k = 0.3847 0.5881 0.1695 ( 2467 PWs) bands (ev): -16.7412 -16.7406 -16.0694 -16.0583 -14.7868 -14.7768 -14.7142 -14.7015 -5.7789 -5.7755 -4.4300 -4.3915 -2.9255 -2.9061 -2.5441 -2.5009 -0.2790 -0.2677 0.1367 0.1430 0.6590 0.6679 1.0134 1.0230 1.4002 1.4245 1.6921 1.6947 2.7098 2.7115 2.7482 2.7532 10.0245 10.0289 11.0509 11.1063 11.4852 11.5406 12.4748 12.5438 k = 0.3779 0.5954 0.1795 ( 2467 PWs) bands (ev): -16.7557 -16.7550 -16.0558 -16.0443 -14.7868 -14.7765 -14.7074 -14.6939 -5.8135 -5.8099 -4.4167 -4.3771 -2.9467 -2.9266 -2.5272 -2.4824 -0.3101 -0.2980 0.1165 0.1228 0.6788 0.6873 1.0269 1.0363 1.4232 1.4464 1.7454 1.7481 2.6980 2.7001 2.7377 2.7428 10.0007 10.0052 11.0439 11.1009 11.5118 11.5700 12.5122 12.5833 k = 0.3711 0.6027 0.1895 ( 2465 PWs) bands (ev): -16.7715 -16.7707 -16.0408 -16.0290 -14.7865 -14.7761 -14.7001 -14.6859 -5.8501 -5.8462 -4.4022 -4.3616 -2.9687 -2.9479 -2.5103 -2.4641 -0.3398 -0.3268 0.0978 0.1040 0.7003 0.7084 1.0408 1.0501 1.4447 1.4668 1.7977 1.8005 2.6859 2.6883 2.7264 2.7314 9.9770 9.9814 11.0377 11.0963 11.5389 11.5999 12.5498 12.6228 k = 0.3644 0.6101 0.1994 ( 2465 PWs) bands (ev): -16.7885 -16.7877 -16.0243 -16.0123 -14.7861 -14.7755 -14.6925 -14.6776 -5.8884 -5.8843 -4.3867 -4.3453 -2.9914 -2.9699 -2.4935 -2.4459 -0.3679 -0.3542 0.0808 0.0869 0.7233 0.7310 1.0553 1.0644 1.4647 1.4857 1.8488 1.8517 2.6733 2.6762 2.7141 2.7189 9.9532 9.9576 11.0325 11.0927 11.5666 11.6301 12.5873 12.6620 k = 0.3576 0.6174 0.2094 ( 2453 PWs) bands (ev): -16.8068 -16.8058 -16.0065 -15.9942 -14.7856 -14.7748 -14.6846 -14.6690 -5.9284 -5.9240 -4.3704 -4.3281 -3.0146 -2.9925 -2.4769 -2.4281 -0.3944 -0.3800 0.0658 0.0717 0.7475 0.7550 1.0701 1.0793 1.4830 1.5030 1.8986 1.9016 2.6604 2.6638 2.7010 2.7055 9.9294 9.9338 11.0283 11.0900 11.5945 11.6606 12.6244 12.7007 k = 0.3576 0.6174 0.2094 ( 2453 PWs) bands (ev): -16.8068 -16.8058 -16.0065 -15.9942 -14.7856 -14.7748 -14.6846 -14.6690 -5.9284 -5.9240 -4.3704 -4.3281 -3.0146 -2.9925 -2.4769 -2.4281 -0.3944 -0.3800 0.0658 0.0717 0.7475 0.7550 1.0701 1.0793 1.4830 1.5030 1.8986 1.9016 2.6604 2.6638 2.7010 2.7055 9.9294 9.9338 11.0283 11.0900 11.5945 11.6606 12.6244 12.7007 k = 0.3448 0.6132 0.2151 ( 2460 PWs) bands (ev): -16.8189 -16.8179 -15.9945 -15.9821 -14.7850 -14.7742 -14.6798 -14.6638 -5.9538 -5.9493 -4.3590 -4.3163 -3.0284 -3.0060 -2.4684 -2.4190 -0.4080 -0.3934 0.0589 0.0647 0.7622 0.7696 1.0770 1.0861 1.4936 1.5130 1.9269 1.9299 2.6527 2.6564 2.6931 2.6974 9.9149 9.9193 11.0279 11.0904 11.6110 11.6786 12.6440 12.7211 k = 0.3320 0.6091 0.2207 ( 2463 PWs) bands (ev): -16.8336 -16.8326 -15.9796 -15.9671 -14.7841 -14.7733 -14.6746 -14.6583 -5.9834 -5.9787 -4.3440 -4.3011 -3.0433 -3.0205 -2.4616 -2.4116 -0.4199 -0.4051 0.0539 0.0597 0.7784 0.7856 1.0804 1.0895 1.5054 1.5241 1.9558 1.9589 2.6445 2.6486 2.6849 2.6890 9.8988 9.9031 11.0307 11.0940 11.6287 11.6977 12.6611 12.7391 k = 0.3193 0.6049 0.2264 ( 2462 PWs) bands (ev): -16.8504 -16.8492 -15.9624 -15.9499 -14.7828 -14.7720 -14.6690 -14.6523 -6.0166 -6.0118 -4.3259 -4.2828 -3.0589 -3.0357 -2.4564 -2.4060 -0.4302 -0.4152 0.0506 0.0565 0.7960 0.8031 1.0808 1.0899 1.5182 1.5363 1.9850 1.9882 2.6357 2.6402 2.6769 2.6807 9.8810 9.8853 11.0369 11.1008 11.6475 11.7180 12.6758 12.7546 k = 0.3065 0.6008 0.2320 ( 2464 PWs) bands (ev): -16.8687 -16.8675 -15.9437 -15.9311 -14.7812 -14.7703 -14.6630 -14.6460 -6.0529 -6.0478 -4.3052 -4.2622 -3.0751 -3.0514 -2.4528 -2.4021 -0.4387 -0.4237 0.0490 0.0549 0.8149 0.8219 1.0781 1.0873 1.5316 1.5491 2.0141 2.0174 2.6263 2.6312 2.6695 2.6728 9.8619 9.8660 11.0463 11.1107 11.6673 11.7393 12.6878 12.7675 k = 0.2937 0.5967 0.2377 ( 2466 PWs) bands (ev): -16.8880 -16.8868 -15.9238 -15.9112 -14.7792 -14.7683 -14.6566 -14.6393 -6.0917 -6.0864 -4.2825 -4.2396 -3.0917 -3.0675 -2.4508 -2.3998 -0.4457 -0.4307 0.0488 0.0549 0.8351 0.8420 1.0729 1.0823 1.5453 1.5624 2.0427 2.0461 2.6161 2.6213 2.6630 2.6659 9.8414 9.8453 11.0588 11.1235 11.6882 11.7617 12.6973 12.7777 k = 0.2810 0.5925 0.2433 ( 2462 PWs) bands (ev): -16.9081 -16.9068 -15.9032 -15.8907 -14.7769 -14.7661 -14.6498 -14.6322 -6.1323 -6.1268 -4.2583 -4.2156 -3.1084 -3.0836 -2.4502 -2.3991 -0.4510 -0.4362 0.0500 0.0562 0.8565 0.8635 1.0654 1.0751 1.5591 1.5758 2.0703 2.0737 2.6052 2.6105 2.6579 2.6606 9.8199 9.8236 11.0742 11.1392 11.7100 11.7851 12.7041 12.7854 k = 0.2682 0.5884 0.2490 ( 2466 PWs) bands (ev): -16.9286 -16.9272 -15.8823 -15.8699 -14.7743 -14.7635 -14.6425 -14.6247 -6.1743 -6.1686 -4.2331 -4.1907 -3.1250 -3.0996 -2.4510 -2.3998 -0.4549 -0.4403 0.0522 0.0587 0.8792 0.8861 1.0560 1.0661 1.5726 1.5889 2.0963 2.0997 2.5935 2.5988 2.6545 2.6571 9.7974 9.8010 11.0925 11.1574 11.7326 11.8094 12.7084 12.7906 k = 0.2554 0.5842 0.2546 ( 2470 PWs) bands (ev): -16.9491 -16.9478 -15.8614 -15.8492 -14.7714 -14.7607 -14.6349 -14.6169 -6.2171 -6.2114 -4.2073 -4.1653 -3.1412 -3.1153 -2.4531 -2.4020 -0.4573 -0.4430 0.0553 0.0621 0.9029 0.9098 1.0451 1.0557 1.5856 1.6016 2.1202 2.1234 2.5814 2.5866 2.6530 2.6558 9.7744 9.7777 11.1132 11.1781 11.7561 11.8345 12.7101 12.7932 k = 0.2426 0.5801 0.2603 ( 2472 PWs) bands (ev): -16.9695 -16.9682 -15.8408 -15.8288 -14.7683 -14.7577 -14.6268 -14.6088 -6.2604 -6.2545 -4.1813 -4.1399 -3.1567 -3.1302 -2.4564 -2.4055 -0.4583 -0.4444 0.0592 0.0662 0.9275 0.9342 1.0334 1.0444 1.5979 1.6136 2.1413 2.1444 2.5691 2.5740 2.6538 2.6568 9.7508 9.7540 11.1363 11.2009 11.7805 11.8606 12.7094 12.7935 k = 0.2299 0.5760 0.2659 ( 2476 PWs) bands (ev): -16.9896 -16.9883 -15.8207 -15.8089 -14.7650 -14.7546 -14.6183 -14.6003 -6.3036 -6.2978 -4.1555 -4.1148 -3.1714 -3.1443 -2.4609 -2.4103 -0.4580 -0.4446 0.0636 0.0710 0.9520 0.9586 1.0216 1.0334 1.6093 1.6248 2.1589 2.1618 2.5570 2.5615 2.6571 2.6603 9.7271 9.7301 11.1614 11.2256 11.8056 11.8874 12.7064 12.7914 k = 0.2171 0.5718 0.2716 ( 2472 PWs) bands (ev): -17.0092 -17.0079 -15.8013 -15.7899 -14.7615 -14.7514 -14.6095 -14.5917 -6.3465 -6.3406 -4.1302 -4.0904 -3.1849 -3.1573 -2.4663 -2.4163 -0.4566 -0.4436 0.0685 0.0761 0.9730 0.9796 1.0136 1.0261 1.6199 1.6351 2.1725 2.1753 2.5454 2.5495 2.6629 2.6662 9.7034 9.7062 11.1882 11.2518 11.8314 11.9149 12.7013 12.7873 k = 0.2043 0.5677 0.2772 ( 2472 PWs) bands (ev): -17.0281 -17.0269 -15.7828 -15.7717 -14.7580 -14.7481 -14.6003 -14.5828 -6.3886 -6.3828 -4.1059 -4.0671 -3.1971 -3.1690 -2.4727 -2.4233 -0.4540 -0.4417 0.0735 0.0815 0.9773 0.9859 1.0225 1.0339 1.6294 1.6444 2.1817 2.1844 2.5347 2.5382 2.6712 2.6747 9.6799 9.6824 11.2164 11.2791 11.8579 11.9431 12.6940 12.7811 k = 0.1916 0.5635 0.2829 ( 2470 PWs) bands (ev): -17.0463 -17.0451 -15.7652 -15.7545 -14.7543 -14.7448 -14.5909 -14.5738 -6.4297 -6.4240 -4.0827 -4.0452 -3.2077 -3.1792 -2.4798 -2.4313 -0.4505 -0.4387 0.0788 0.0870 0.9671 0.9771 1.0470 1.0570 1.6380 1.6527 2.1861 2.1888 2.5250 2.5280 2.6819 2.6855 9.6567 9.6591 11.2456 11.3073 11.8850 11.9720 12.6849 12.7731 k = 0.1788 0.5594 0.2885 ( 2468 PWs) bands (ev): -17.0637 -17.0625 -15.7486 -15.7384 -14.7507 -14.7415 -14.5814 -14.5647 -6.4694 -6.4639 -4.0609 -4.0249 -3.2165 -3.1878 -2.4876 -2.4402 -0.4462 -0.4350 0.0840 0.0924 0.9534 0.9639 1.0753 1.0850 1.6456 1.6600 2.1857 2.1887 2.5165 2.5189 2.6948 2.6984 9.6342 9.6364 11.2756 11.3358 11.9127 12.0015 12.6741 12.7633 k = 0.1660 0.5552 0.2942 ( 2479 PWs) bands (ev): -17.0801 -17.0790 -15.7332 -15.7235 -14.7471 -14.7384 -14.5717 -14.5557 -6.5076 -6.5022 -4.0408 -4.0065 -3.2235 -3.1946 -2.4960 -2.4498 -0.4412 -0.4307 0.0891 0.0977 0.9389 0.9497 1.1050 1.1145 1.6523 1.6663 2.1807 2.1841 2.5094 2.5112 2.7094 2.7130 9.6124 9.6144 11.3059 11.3644 11.9409 12.0315 12.6616 12.7520 k = 0.1532 0.5511 0.2998 ( 2481 PWs) bands (ev): -17.0955 -17.0945 -15.7189 -15.7098 -14.7436 -14.7354 -14.5621 -14.5468 -6.5438 -6.5387 -4.0224 -3.9900 -3.2284 -3.1997 -2.5047 -2.4601 -0.4356 -0.4258 0.0940 0.1027 0.9245 0.9352 1.1353 1.1448 1.6582 1.6718 2.1717 2.1755 2.5034 2.5048 2.7253 2.7288 9.5916 9.5934 11.3362 11.3926 11.9697 12.0619 12.6478 12.7392 k = 0.1405 0.5470 0.3055 ( 2482 PWs) bands (ev): -17.1099 -17.1089 -15.7058 -15.6972 -14.7402 -14.7325 -14.5525 -14.5382 -6.5780 -6.5731 -4.0059 -3.9755 -3.2314 -3.2031 -2.5136 -2.4708 -0.4296 -0.4205 0.0987 0.1074 0.9104 0.9210 1.1658 1.1752 1.6633 1.6766 2.1592 2.1633 2.4987 2.4997 2.7420 2.7453 9.5718 9.5735 11.3661 11.4200 11.9990 12.0927 12.6327 12.7251 k = 0.1277 0.5428 0.3111 ( 2482 PWs) bands (ev): -17.1231 -17.1222 -15.6938 -15.6859 -14.7369 -14.7298 -14.5432 -14.5298 -6.6098 -6.6053 -3.9913 -3.9632 -3.2325 -3.2049 -2.5225 -2.4818 -0.4233 -0.4150 0.1031 0.1117 0.8969 0.9071 1.1961 1.2055 1.6680 1.6808 2.1438 2.1482 2.4949 2.4956 2.7588 2.7620 9.5533 9.5549 11.3952 11.4461 12.0286 12.1236 12.6165 12.7097 k = 0.1149 0.5387 0.3167 ( 2486 PWs) bands (ev): -17.1352 -17.1344 -15.6830 -15.6758 -14.7338 -14.7274 -14.5343 -14.5220 -6.6392 -6.6350 -3.9786 -3.9529 -3.2318 -3.2052 -2.5313 -2.4930 -0.4170 -0.4094 0.1072 0.1155 0.8841 0.8939 1.2259 1.2352 1.6722 1.6845 2.1263 2.1309 2.4920 2.4925 2.7754 2.7784 9.5362 9.5376 11.4231 11.4707 12.0586 12.1545 12.5994 12.6932 k = 0.1022 0.5345 0.3224 ( 2490 PWs) bands (ev): -17.1461 -17.1454 -15.6734 -15.6669 -14.7310 -14.7251 -14.5258 -14.5146 -6.6659 -6.6621 -3.9676 -3.9446 -3.2296 -3.2044 -2.5396 -2.5042 -0.4107 -0.4039 0.1109 0.1188 0.8724 0.8815 1.2547 1.2639 1.6762 1.6879 2.1074 2.1120 2.4898 2.4901 2.7914 2.7941 9.5205 9.5218 11.4495 11.4933 12.0888 12.1852 12.5815 12.6755 k = 0.0894 0.5304 0.3280 ( 2488 PWs) bands (ev): -17.1558 -17.1551 -15.6649 -15.6592 -14.7284 -14.7232 -14.5179 -14.5080 -6.6898 -6.6864 -3.9583 -3.9380 -3.2262 -3.2028 -2.5474 -2.5152 -0.4046 -0.3986 0.1143 0.1216 0.8617 0.8701 1.2823 1.2910 1.6801 1.6911 2.0877 2.0921 2.4881 2.4883 2.8063 2.8087 9.5065 9.5077 11.4741 11.5136 12.1191 12.2152 12.5633 12.6569 k = 0.0766 0.5263 0.3337 ( 2488 PWs) bands (ev): -17.1642 -17.1636 -15.6575 -15.6526 -14.7260 -14.7215 -14.5107 -14.5021 -6.7107 -6.7078 -3.9505 -3.9330 -3.2218 -3.2007 -2.5543 -2.5257 -0.3989 -0.3937 0.1173 0.1239 0.8523 0.8598 1.3079 1.3162 1.6841 1.6942 2.0680 2.0722 2.4869 2.4870 2.8198 2.8220 9.4942 9.4952 11.4965 11.5313 12.1492 12.2439 12.5453 12.6374 k = 0.0639 0.5221 0.3393 ( 2492 PWs) bands (ev): -17.1714 -17.1709 -15.6513 -15.6471 -14.7239 -14.7202 -14.5043 -14.4970 -6.7286 -6.7261 -3.9441 -3.9294 -3.2169 -3.1985 -2.5602 -2.5356 -0.3938 -0.3894 0.1199 0.1257 0.8443 0.8508 1.3312 1.3387 1.6882 1.6973 2.0490 2.0528 2.4860 2.4861 2.8317 2.8336 9.4836 9.4845 11.5165 11.5461 12.1791 12.2704 12.5281 12.6170 k = 0.0511 0.5180 0.3450 ( 2490 PWs) bands (ev): -17.1773 -17.1769 -15.6461 -15.6428 -14.7221 -14.7191 -14.4988 -14.4929 -6.7433 -6.7413 -3.9388 -3.9271 -3.2118 -3.1965 -2.5649 -2.5446 -0.3892 -0.3857 0.1221 0.1269 0.8377 0.8431 1.3515 1.3580 1.6924 1.7002 2.0315 2.0348 2.4853 2.4854 2.8418 2.8433 9.4749 9.4756 11.5337 11.5580 12.2082 12.2932 12.5131 12.5960 k = 0.0383 0.5138 0.3506 ( 2489 PWs) bands (ev): -17.1818 -17.1815 -15.6420 -15.6395 -14.7206 -14.7184 -14.4942 -14.4898 -6.7548 -6.7533 -3.9346 -3.9258 -3.2069 -3.1951 -2.5681 -2.5525 -0.3855 -0.3828 0.1240 0.1277 0.8327 0.8368 1.3683 1.3735 1.6966 1.7028 2.0166 2.0193 2.4849 2.4850 2.8498 2.8510 9.4681 9.4686 11.5481 11.5666 12.2361 12.3101 12.5025 12.5747 k = 0.0255 0.5097 0.3563 ( 2489 PWs) bands (ev): -17.1851 -17.1849 -15.6390 -15.6373 -14.7194 -14.7179 -14.4907 -14.4878 -6.7630 -6.7620 -3.9313 -3.9254 -3.2026 -3.1945 -2.5697 -2.5591 -0.3826 -0.3808 0.1255 0.1281 0.8293 0.8321 1.3810 1.3846 1.7004 1.7048 2.0052 2.0070 2.4846 2.4847 2.8557 2.8565 9.4632 9.4635 11.5594 11.5718 12.2623 12.3182 12.4988 12.5535 k = 0.0128 0.5056 0.3619 ( 2489 PWs) bands (ev): -17.1870 -17.1869 -15.6370 -15.6362 -14.7186 -14.7178 -14.4883 -14.4868 -6.7678 -6.7673 -3.9287 -3.9258 -3.1990 -3.1949 -2.5696 -2.5642 -0.3807 -0.3798 0.1267 0.1280 0.8275 0.8289 1.3892 1.3911 1.7034 1.7057 1.9981 1.9990 2.4845 2.4845 2.8594 2.8598 9.4603 9.4605 11.5675 11.5738 12.2855 12.3159 12.5036 12.5335 k = 0.0000 0.5014 0.3676 ( 2488 PWs) bands (ev): -17.1876 -17.1876 -15.6361 -15.6361 -14.7180 -14.7180 -14.4870 -14.4870 -6.7692 -6.7692 -3.9269 -3.9269 -3.1964 -3.1964 -2.5677 -2.5677 -0.3797 -0.3797 0.1276 0.1276 0.8274 0.8274 1.3926 1.3926 1.7052 1.7052 1.9959 1.9959 2.4845 2.4845 2.8607 2.8607 9.4594 9.4594 11.5723 11.5723 12.3042 12.3042 12.5161 12.5161 k = 0.0000 0.5014 0.3676 ( 2488 PWs) bands (ev): -17.1876 -17.1876 -15.6361 -15.6361 -14.7180 -14.7180 -14.4870 -14.4870 -6.7692 -6.7692 -3.9269 -3.9269 -3.1964 -3.1964 -2.5677 -2.5677 -0.3797 -0.3797 0.1276 0.1276 0.8274 0.8274 1.3926 1.3926 1.7052 1.7052 1.9959 1.9959 2.4845 2.4845 2.8607 2.8607 9.4594 9.4594 11.5723 11.5723 12.3042 12.3042 12.5161 12.5161 k = 0.0069 0.4939 0.3778 ( 2482 PWs) bands (ev): -17.1872 -17.1871 -15.6371 -15.6361 -14.7194 -14.7172 -14.4879 -14.4861 -6.7687 -6.7684 -3.9323 -3.9261 -3.1989 -3.1915 -2.5689 -2.5652 -0.3813 -0.3798 0.1273 0.1280 0.8269 0.8284 1.3930 1.3937 1.7054 1.7060 1.9960 1.9969 2.4840 2.4846 2.8601 2.8604 9.4594 9.4598 11.5684 11.5757 12.2937 12.3122 12.5080 12.5271 k = 0.0139 0.4864 0.3880 ( 2482 PWs) bands (ev): -17.1857 -17.1855 -15.6391 -15.6372 -14.7214 -14.7170 -14.4886 -14.4850 -6.7668 -6.7661 -3.9423 -3.9301 -3.1991 -3.1844 -2.5687 -2.5613 -0.3846 -0.3816 0.1273 0.1287 0.8270 0.8300 1.3949 1.3963 1.7066 1.7076 1.9972 1.9989 2.4831 2.4844 2.8586 2.8592 9.4598 9.4605 11.5639 11.5784 12.2814 12.3170 12.5037 12.5402 k = 0.0208 0.4790 0.3982 ( 2478 PWs) bands (ev): -17.1831 -17.1829 -15.6422 -15.6393 -14.7239 -14.7174 -14.4892 -14.4839 -6.7635 -6.7624 -3.9564 -3.9386 -3.1969 -3.1754 -2.5671 -2.5560 -0.3895 -0.3850 0.1274 0.1295 0.8277 0.8320 1.3983 1.4003 1.7086 1.7102 1.9994 2.0020 2.4820 2.4839 2.8561 2.8570 9.4606 9.4616 11.5588 11.5805 12.2681 12.3182 12.5035 12.5550 k = 0.0278 0.4715 0.4084 ( 2480 PWs) bands (ev): -17.1796 -17.1793 -15.6462 -15.6424 -14.7269 -14.7184 -14.4897 -14.4828 -6.7588 -6.7574 -3.9745 -3.9515 -3.1925 -3.1649 -2.5642 -2.5496 -0.3957 -0.3898 0.1276 0.1304 0.8288 0.8345 1.4029 1.4055 1.7115 1.7137 2.0026 2.0060 2.4805 2.4830 2.8527 2.8539 9.4617 9.4631 11.5531 11.5820 12.2540 12.3156 12.5075 12.5708 k = 0.0347 0.4640 0.4186 ( 2478 PWs) bands (ev): -17.1750 -17.1747 -15.6513 -15.6466 -14.7303 -14.7199 -14.4902 -14.4816 -6.7527 -6.7510 -3.9960 -3.9685 -3.1861 -3.1531 -2.5600 -2.5420 -0.4030 -0.3958 0.1279 0.1313 0.8306 0.8375 1.4087 1.4118 1.7154 1.7181 2.0069 2.0111 2.4787 2.4819 2.8484 2.8499 9.4632 9.4649 11.5471 11.5830 12.2397 12.3100 12.5151 12.5873 k = 0.0417 0.4565 0.4289 ( 2478 PWs) bands (ev): -17.1695 -17.1691 -15.6574 -15.6518 -14.7341 -14.7220 -14.4905 -14.4805 -6.7454 -6.7433 -4.0206 -3.9892 -3.1782 -3.1404 -2.5547 -2.5334 -0.4113 -0.4028 0.1282 0.1321 0.8328 0.8408 1.4154 1.4189 1.7203 1.7235 2.0121 2.0171 2.4767 2.4806 2.8433 2.8451 9.4649 9.4670 11.5406 11.5834 12.2254 12.3020 12.5255 12.6042 k = 0.0486 0.4490 0.4391 ( 2480 PWs) bands (ev): -17.1630 -17.1625 -15.6645 -15.6581 -14.7381 -14.7244 -14.4908 -14.4794 -6.7367 -6.7343 -4.0479 -4.0131 -3.1689 -3.1272 -2.5482 -2.5238 -0.4200 -0.4104 0.1283 0.1327 0.8355 0.8445 1.4228 1.4266 1.7262 1.7300 2.0182 2.0241 2.4746 2.4791 2.8373 2.8394 9.4670 9.4694 11.5338 11.5834 12.2112 12.2924 12.5379 12.6212 k = 0.0556 0.4415 0.4493 ( 2482 PWs) bands (ev): -17.1555 -17.1549 -15.6727 -15.6654 -14.7424 -14.7273 -14.4910 -14.4784 -6.7267 -6.7241 -4.0775 -4.0398 -3.1587 -3.1138 -2.5408 -2.5136 -0.4291 -0.4184 0.1282 0.1331 0.8386 0.8485 1.4305 1.4346 1.7331 1.7375 2.0252 2.0319 2.4723 2.4774 2.8306 2.8330 9.4693 9.4720 11.5267 11.5830 12.1975 12.2820 12.5517 12.6381 k = 0.0625 0.4340 0.4595 ( 2484 PWs) bands (ev): -17.1471 -17.1464 -15.6818 -15.6738 -14.7469 -14.7305 -14.4912 -14.4775 -6.7156 -6.7127 -4.1091 -4.0690 -3.1477 -3.1003 -2.5326 -2.5027 -0.4381 -0.4264 0.1279 0.1332 0.8421 0.8528 1.4382 1.4425 1.7412 1.7461 2.0331 2.0405 2.4699 2.4757 2.8232 2.8259 9.4719 9.4748 11.5195 11.5822 12.1842 12.2712 12.5663 12.6548 k = 0.0694 0.4266 0.4697 ( 2484 PWs) bands (ev): -17.1377 -17.1370 -15.6920 -15.6832 -14.7514 -14.7339 -14.4914 -14.4767 -6.7032 -6.7001 -4.1423 -4.1002 -3.1363 -3.0869 -2.5237 -2.4914 -0.4468 -0.4341 0.1274 0.1330 0.8460 0.8574 1.4457 1.4500 1.7504 1.7559 2.0418 2.0499 2.4676 2.4739 2.8151 2.8181 9.4746 9.4779 11.5121 11.5811 12.1717 12.2606 12.5812 12.6710 k = 0.0764 0.4191 0.4799 ( 2482 PWs) bands (ev): -17.1275 -17.1267 -15.7031 -15.6937 -14.7560 -14.7375 -14.4917 -14.4760 -6.6897 -6.6864 -4.1769 -4.1332 -3.1247 -3.0739 -2.5143 -2.4798 -0.4548 -0.4413 0.1265 0.1325 0.8502 0.8621 1.4524 1.4566 1.7609 1.7668 2.0512 2.0600 2.4653 2.4721 2.8065 2.8098 9.4775 9.4810 11.5046 11.5797 12.1599 12.2503 12.5963 12.6866 k = 0.0833 0.4116 0.4901 ( 2486 PWs) bands (ev): -17.1164 -17.1156 -15.7153 -15.7052 -14.7604 -14.7412 -14.4920 -14.4754 -6.6752 -6.6717 -4.2126 -4.1675 -3.1130 -3.0614 -2.5047 -2.4681 -0.4620 -0.4477 0.1253 0.1316 0.8546 0.8669 1.4581 1.4621 1.7726 1.7790 2.0613 2.0707 2.4631 2.4704 2.7974 2.8010 9.4804 9.4842 11.4971 11.5780 12.1491 12.2406 12.6111 12.7015 k = 0.0903 0.4041 0.5003 ( 2480 PWs) bands (ev): -17.1045 -17.1036 -15.7283 -15.7177 -14.7648 -14.7450 -14.4923 -14.4750 -6.6597 -6.6560 -4.2492 -4.2029 -3.1014 -3.0494 -2.4948 -2.4565 -0.4681 -0.4529 0.1238 0.1304 0.8593 0.8720 1.4625 1.4662 1.7856 1.7924 2.0720 2.0820 2.4609 2.4687 2.7879 2.7918 9.4835 9.4875 11.4896 11.5762 12.1393 12.2319 12.6255 12.7156 k = 0.0972 0.3966 0.5105 ( 2480 PWs) bands (ev): -17.0918 -17.0909 -15.7423 -15.7311 -14.7690 -14.7488 -14.4928 -14.4748 -6.6433 -6.6395 -4.2864 -4.2392 -3.0900 -3.0380 -2.4850 -2.4451 -0.4728 -0.4569 0.1220 0.1288 0.8643 0.8771 1.4652 1.4685 1.7998 1.8070 2.0833 2.0937 2.4589 2.4670 2.7782 2.7825 9.4866 9.4908 11.4822 11.5740 12.1306 12.2241 12.6394 12.7287 k = 0.1042 0.3891 0.5208 ( 2482 PWs) bands (ev): -17.0784 -17.0775 -15.7571 -15.7455 -14.7730 -14.7526 -14.4933 -14.4747 -6.6260 -6.6221 -4.3241 -4.2760 -3.0788 -3.0272 -2.4753 -2.4341 -0.4760 -0.4594 0.1199 0.1270 0.8694 0.8824 1.4660 1.4689 1.8153 1.8226 2.0951 2.1059 2.4569 2.4653 2.7684 2.7730 9.4896 9.4941 11.4748 11.5717 12.1232 12.2174 12.6526 12.7407 k = 0.1111 0.3816 0.5310 ( 2490 PWs) bands (ev): -17.0643 -17.0634 -15.7727 -15.7607 -14.7768 -14.7562 -14.4939 -14.4748 -6.6080 -6.6040 -4.3620 -4.3132 -3.0680 -3.0171 -2.4659 -2.4236 -0.4776 -0.4603 0.1176 0.1249 0.8748 0.8878 1.4648 1.4672 1.8317 1.8393 2.1074 2.1184 2.4548 2.4634 2.7587 2.7637 9.4927 9.4973 11.4675 11.5691 12.1172 12.2120 12.6649 12.7516 k = 0.1181 0.3742 0.5412 ( 2488 PWs) bands (ev): -17.0496 -17.0486 -15.7891 -15.7767 -14.7802 -14.7597 -14.4946 -14.4750 -6.5894 -6.5853 -4.4000 -4.3505 -3.0577 -3.0077 -2.4570 -2.4138 -0.4774 -0.4594 0.1150 0.1224 0.8803 0.8934 1.4613 1.4635 1.8492 1.8568 2.1201 2.1313 2.4527 2.4613 2.7492 2.7546 9.4956 9.5005 11.4603 11.5662 12.1125 12.2079 12.6764 12.7612 k = 0.1250 0.3667 0.5514 ( 2486 PWs) bands (ev): -17.0343 -17.0333 -15.8062 -15.7935 -14.7834 -14.7631 -14.4954 -14.4754 -6.5702 -6.5661 -4.4378 -4.3878 -3.0477 -2.9990 -2.4487 -2.4046 -0.4754 -0.4567 0.1121 0.1197 0.8861 0.8991 1.4555 1.4578 1.8674 1.8750 2.1331 2.1444 2.4502 2.4588 2.7402 2.7459 9.4985 9.5035 11.4532 11.5630 12.1094 12.2052 12.6868 12.7696 k = 0.1319 0.3592 0.5616 ( 2494 PWs) bands (ev): -17.0185 -17.0176 -15.8238 -15.8108 -14.7862 -14.7663 -14.4962 -14.4759 -6.5506 -6.5465 -4.4753 -4.4248 -3.0382 -2.9909 -2.4410 -2.3963 -0.4716 -0.4521 0.1089 0.1167 0.8922 0.9051 1.4473 1.4500 1.8861 1.8938 2.1465 2.1576 2.4473 2.4557 2.7318 2.7379 9.5013 9.5064 11.4461 11.5596 12.1077 12.2039 12.6963 12.7767 k = 0.1389 0.3517 0.5718 ( 2492 PWs) bands (ev): -17.0024 -17.0014 -15.8419 -15.8287 -14.7888 -14.7692 -14.4971 -14.4766 -6.5306 -6.5266 -4.5123 -4.4613 -3.0291 -2.9836 -2.4340 -2.3888 -0.4659 -0.4457 0.1054 0.1135 0.8986 0.9113 1.4369 1.4403 1.9053 1.9129 2.1601 2.1710 2.4437 2.4519 2.7242 2.7307 9.5039 9.5092 11.4393 11.5559 12.1075 12.2040 12.7047 12.7824 k = 0.1458 0.3442 0.5820 ( 2488 PWs) bands (ev): -16.9859 -16.9850 -15.8604 -15.8470 -14.7909 -14.7720 -14.4981 -14.4773 -6.5105 -6.5066 -4.5486 -4.4972 -3.0205 -2.9768 -2.4277 -2.3822 -0.4585 -0.4374 0.1017 0.1100 0.9054 0.9178 1.4243 1.4287 1.9248 1.9323 2.1738 2.1845 2.4392 2.4471 2.7176 2.7244 9.5064 9.5118 11.4325 11.5519 12.1087 12.2054 12.7120 12.7868 k = 0.1528 0.3367 0.5922 ( 2488 PWs) bands (ev): -16.9692 -16.9683 -15.8791 -15.8656 -14.7928 -14.7746 -14.4992 -14.4781 -6.4904 -6.4866 -4.5840 -4.5323 -3.0124 -2.9708 -2.4222 -2.3764 -0.4494 -0.4275 0.0976 0.1061 0.9126 0.9247 1.4098 1.4153 1.9444 1.9517 2.1876 2.1979 2.4336 2.4413 2.7121 2.7192 9.5087 9.5142 11.4260 11.5477 12.1114 12.2080 12.7183 12.7898 k = 0.1597 0.3292 0.6024 ( 2490 PWs) bands (ev): -16.9525 -16.9516 -15.8980 -15.8843 -14.7943 -14.7769 -14.5002 -14.4790 -6.4704 -6.4668 -4.6184 -4.5662 -3.0047 -2.9653 -2.4174 -2.3715 -0.4387 -0.4160 0.0933 0.1020 0.9202 0.9320 1.3936 1.4002 1.9641 1.9712 2.2014 2.2111 2.4269 2.4342 2.7078 2.7152 9.5108 9.5164 11.4196 11.5433 12.1153 12.2119 12.7235 12.7916 k = 0.1667 0.3218 0.6127 ( 2488 PWs) bands (ev): -16.9358 -16.9350 -15.9168 -15.9030 -14.7956 -14.7791 -14.5013 -14.4799 -6.4507 -6.4473 -4.6515 -4.5989 -2.9975 -2.9605 -2.4134 -2.3674 -0.4268 -0.4031 0.0886 0.0975 0.9284 0.9397 1.3758 1.3836 1.9837 1.9906 2.2149 2.2241 2.4189 2.4259 2.7047 2.7122 9.5128 9.5185 11.4135 11.5388 12.1203 12.2168 12.7277 12.7921 k = 0.1736 0.3143 0.6229 ( 2482 PWs) bands (ev): -16.9192 -16.9185 -15.9353 -15.9214 -14.7965 -14.7810 -14.5024 -14.4809 -6.4315 -6.4283 -4.6831 -4.6302 -2.9908 -2.9563 -2.4100 -2.3641 -0.4137 -0.3890 0.0836 0.0927 0.9372 0.9481 1.3567 1.3658 2.0031 2.0099 2.2282 2.2368 2.4097 2.4164 2.7028 2.7102 9.5146 9.5203 11.4076 11.5342 12.1262 12.2225 12.7311 12.7915 k = 0.1806 0.3068 0.6331 ( 2476 PWs) bands (ev): -16.9031 -16.9024 -15.9535 -15.9395 -14.7972 -14.7828 -14.5035 -14.4818 -6.4129 -6.4099 -4.7131 -4.6598 -2.9845 -2.9526 -2.4073 -2.3615 -0.3998 -0.3741 0.0784 0.0877 0.9467 0.9569 1.3365 1.3469 2.0224 2.0289 2.2409 2.2489 2.3993 2.4057 2.7020 2.7092 9.5162 9.5220 11.4020 11.5297 12.1329 12.2290 12.7337 12.7898 k = 0.1875 0.2993 0.6433 ( 2476 PWs) bands (ev): -16.8875 -16.8869 -15.9710 -15.9569 -14.7977 -14.7845 -14.5045 -14.4828 -6.3952 -6.3925 -4.7411 -4.6874 -2.9786 -2.9496 -2.4052 -2.3595 -0.3854 -0.3585 0.0728 0.0823 0.9568 0.9664 1.3154 1.3271 2.0413 2.0477 2.2531 2.2602 2.3880 2.3940 2.7020 2.7089 9.5177 9.5235 11.3968 11.5252 12.1401 12.2359 12.7357 12.7872 k = 0.1944 0.2918 0.6535 ( 2480 PWs) bands (ev): -16.8726 -16.8721 -15.9876 -15.9735 -14.7979 -14.7859 -14.5055 -14.4837 -6.3786 -6.3761 -4.7670 -4.7130 -2.9732 -2.9471 -2.4035 -2.3580 -0.3707 -0.3427 0.0671 0.0768 0.9677 0.9766 1.2937 1.3069 2.0600 2.0661 2.2644 2.2707 2.3758 2.3814 2.7027 2.7092 9.5189 9.5248 11.3919 11.5209 12.1475 12.2430 12.7371 12.7839 k = 0.2014 0.2843 0.6637 ( 2482 PWs) bands (ev): -16.8587 -16.8583 -16.0032 -15.9889 -14.7979 -14.7873 -14.5064 -14.4846 -6.3632 -6.3611 -4.7906 -4.7362 -2.9682 -2.9451 -2.4023 -2.3570 -0.3563 -0.3271 0.0612 0.0712 0.9793 0.9873 1.2717 1.2865 2.0782 2.0841 2.2748 2.2801 2.3630 2.3682 2.7039 2.7099 9.5200 9.5259 11.3875 11.5169 12.1549 12.2501 12.7382 12.7799 k = 0.2083 0.2768 0.6739 ( 2478 PWs) bands (ev): -16.8460 -16.8456 -16.0174 -16.0031 -14.7978 -14.7886 -14.5072 -14.4854 -6.3494 -6.3475 -4.8116 -4.7569 -2.9637 -2.9436 -2.4014 -2.3563 -0.3425 -0.3120 0.0553 0.0656 0.9916 0.9985 1.2497 1.2662 2.0960 2.1016 2.2839 2.2882 2.3502 2.3548 2.7054 2.7108 9.5209 9.5269 11.3836 11.5133 12.1621 12.2570 12.7391 12.7755 k = 0.2153 0.2694 0.6841 ( 2474 PWs) bands (ev): -16.8346 -16.8344 -16.0300 -16.0156 -14.7975 -14.7897 -14.5079 -14.4861 -6.3373 -6.3356 -4.8298 -4.7748 -2.9596 -2.9426 -2.4008 -2.3559 -0.3296 -0.2980 0.0497 0.0602 1.0044 1.0102 1.2280 1.2465 2.1130 2.1183 2.2914 2.2945 2.3379 2.3418 2.7070 2.7118 9.5217 9.5277 11.3802 11.5101 12.1687 12.2633 12.7400 12.7708 k = 0.2222 0.2619 0.6943 ( 2470 PWs) bands (ev): -16.8250 -16.8248 -16.0407 -16.0263 -14.7971 -14.7908 -14.5086 -14.4867 -6.3270 -6.3256 -4.8450 -4.7898 -2.9559 -2.9422 -2.4004 -2.3556 -0.3183 -0.2856 0.0445 0.0553 1.0174 1.0220 1.2072 1.2280 2.1290 2.1339 2.2956 2.2991 2.3269 2.3306 2.7087 2.7127 9.5223 9.5283 11.3774 11.5073 12.1745 12.2689 12.7411 12.7661 k = 0.2292 0.2544 0.7046 ( 2472 PWs) bands (ev): -16.8172 -16.8171 -16.0494 -16.0348 -14.7966 -14.7918 -14.5091 -14.4872 -6.3189 -6.3176 -4.8571 -4.8016 -2.9526 -2.9422 -2.4001 -2.3555 -0.3089 -0.2751 0.0400 0.0511 1.0298 1.0338 1.1880 1.2114 2.1435 2.1479 2.2940 2.3010 2.3184 2.3244 2.7101 2.7134 9.5228 9.5288 11.3752 11.5052 12.1792 12.2736 12.7424 12.7614 k = 0.2361 0.2469 0.7148 ( 2472 PWs) bands (ev): -16.8115 -16.8114 -16.0557 -16.0411 -14.7960 -14.7927 -14.5094 -14.4875 -6.3129 -6.3118 -4.8658 -4.8102 -2.9499 -2.9427 -2.3999 -2.3555 -0.3018 -0.2673 0.0364 0.0478 1.0402 1.0451 1.1713 1.1977 2.1557 2.1593 2.2884 2.2971 2.3157 2.3230 2.7113 2.7139 9.5232 9.5291 11.3736 11.5036 12.1828 12.2770 12.7443 12.7570 k = 0.2431 0.2394 0.7250 ( 2468 PWs) bands (ev): -16.8080 -16.8080 -16.0596 -16.0450 -14.7954 -14.7935 -14.5096 -14.4878 -6.3093 -6.3083 -4.8711 -4.8153 -2.9477 -2.9435 -2.3999 -2.3555 -0.2974 -0.2623 0.0342 0.0457 1.0472 1.0540 1.1594 1.1885 2.1642 2.1669 2.2830 2.2915 2.3164 2.3233 2.7121 2.7142 9.5234 9.5294 11.3726 11.5026 12.1850 12.2791 12.7466 12.7531 k = 0.2500 0.2319 0.7352 ( 2464 PWs) bands (ev): -16.8068 -16.8068 -16.0608 -16.0463 -14.7949 -14.7940 -14.5097 -14.4878 -6.3081 -6.3071 -4.8728 -4.8171 -2.9465 -2.9442 -2.3998 -2.3555 -0.2959 -0.2606 0.0334 0.0450 1.0498 1.0576 1.1548 1.1852 2.1674 2.1695 2.2808 2.2892 2.3168 2.3235 2.7124 2.7142 9.5235 9.5294 11.3723 11.5023 12.1857 12.2799 12.7492 12.7500 k = 0.2500 0.2319 0.7352 ( 2464 PWs) bands (ev): -16.8068 -16.8068 -16.0608 -16.0463 -14.7949 -14.7940 -14.5097 -14.4878 -6.3081 -6.3071 -4.8728 -4.8171 -2.9465 -2.9442 -2.3998 -2.3555 -0.2959 -0.2606 0.0334 0.0450 1.0498 1.0576 1.1548 1.1852 2.1674 2.1695 2.2808 2.2892 2.3168 2.3235 2.7124 2.7142 9.5235 9.5294 11.3723 11.5023 12.1857 12.2799 12.7492 12.7500 k = 0.2578 0.2392 0.7253 ( 2468 PWs) bands (ev): -16.8073 -16.8073 -16.0603 -16.0457 -14.7952 -14.7937 -14.5096 -14.4878 -6.3088 -6.3077 -4.8722 -4.8166 -2.9467 -2.9434 -2.3990 -2.3547 -0.2971 -0.2619 0.0335 0.0450 1.0480 1.0553 1.1565 1.1862 2.1664 2.1688 2.2818 2.2902 2.3171 2.3238 2.7124 2.7143 9.5235 9.5295 11.3729 11.5029 12.1853 12.2795 12.7479 12.7521 k = 0.2656 0.2464 0.7154 ( 2472 PWs) bands (ev): -16.8088 -16.8087 -16.0587 -16.0442 -14.7956 -14.7932 -14.5095 -14.4878 -6.3106 -6.3095 -4.8705 -4.8151 -2.9465 -2.9415 -2.3967 -2.3525 -0.3007 -0.2660 0.0340 0.0454 1.0425 1.0481 1.1614 1.1891 2.1638 2.1667 2.2845 2.2929 2.3181 2.3249 2.7123 2.7145 9.5238 9.5298 11.3749 11.5047 12.1843 12.2783 12.7472 12.7553 k = 0.2734 0.2537 0.7055 ( 2472 PWs) bands (ev): -16.8109 -16.8109 -16.0563 -16.0419 -14.7960 -14.7926 -14.5093 -14.4877 -6.3134 -6.3123 -4.8678 -4.8128 -2.9458 -2.9388 -2.3928 -2.3490 -0.3069 -0.2729 0.0354 0.0463 1.0329 1.0366 1.1687 1.1938 2.1602 2.1636 2.2884 2.2965 2.3203 2.3270 2.7122 2.7147 9.5244 9.5303 11.3780 11.5075 12.1827 12.2766 12.7475 12.7590 k = 0.2812 0.2609 0.6956 ( 2474 PWs) bands (ev): -16.8136 -16.8136 -16.0533 -16.0390 -14.7964 -14.7920 -14.5091 -14.4877 -6.3168 -6.3157 -4.8641 -4.8098 -2.9444 -2.9353 -2.3875 -2.3441 -0.3156 -0.2827 0.0380 0.0482 1.0194 1.0217 1.1771 1.1996 2.1561 2.1599 2.2928 2.3004 2.3238 2.3302 2.7121 2.7149 9.5252 9.5311 11.3821 11.5111 12.1806 12.2744 12.7485 12.7632 k = 0.2891 0.2682 0.6858 ( 2474 PWs) bands (ev): -16.8166 -16.8166 -16.0498 -16.0357 -14.7968 -14.7914 -14.5089 -14.4878 -6.3206 -6.3194 -4.8596 -4.8060 -2.9422 -2.9313 -2.3810 -2.3381 -0.3269 -0.2953 0.0417 0.0511 1.0023 1.0048 1.1856 1.2057 2.1519 2.1560 2.2973 2.3042 2.3287 2.3347 2.7119 2.7152 9.5265 9.5323 11.3872 11.5155 12.1780 12.2717 12.7502 12.7677 k = 0.2969 0.2754 0.6759 ( 2473 PWs) bands (ev): -16.8198 -16.8197 -16.0462 -16.0322 -14.7972 -14.7908 -14.5088 -14.4881 -6.3246 -6.3234 -4.8544 -4.8017 -2.9394 -2.9265 -2.3732 -2.3311 -0.3404 -0.3102 0.0464 0.0551 0.9824 0.9862 1.1933 1.2113 2.1477 2.1520 2.3018 2.3079 2.3348 2.3405 2.7118 2.7154 9.5281 9.5339 11.3929 11.5205 12.1751 12.2686 12.7522 12.7724 k = 0.3047 0.2827 0.6660 ( 2475 PWs) bands (ev): -16.8230 -16.8229 -16.0425 -16.0287 -14.7976 -14.7902 -14.5088 -14.4886 -6.3284 -6.3271 -4.8486 -4.7969 -2.9360 -2.9212 -2.3645 -2.3231 -0.3558 -0.3271 0.0520 0.0600 0.9609 0.9658 1.1996 1.2159 2.1438 2.1483 2.3062 2.3117 2.3417 2.3473 2.7117 2.7156 9.5302 9.5359 11.3992 11.5258 12.1718 12.2652 12.7545 12.7772 k = 0.3125 0.2899 0.6561 ( 2473 PWs) bands (ev): -16.8261 -16.8260 -16.0388 -16.0252 -14.7980 -14.7896 -14.5090 -14.4893 -6.3317 -6.3304 -4.8425 -4.7918 -2.9319 -2.9153 -2.3549 -2.3145 -0.3727 -0.3456 0.0581 0.0656 0.9383 0.9443 1.2042 1.2191 2.1401 2.1447 2.3106 2.3157 2.3492 2.3549 2.7115 2.7158 9.5328 9.5385 11.4059 11.5314 12.1680 12.2613 12.7569 12.7820 k = 0.3203 0.2971 0.6462 ( 2469 PWs) bands (ev): -16.8289 -16.8288 -16.0354 -16.0220 -14.7983 -14.7891 -14.5094 -14.4903 -6.3344 -6.3331 -4.8360 -4.7865 -2.9273 -2.9089 -2.3446 -2.3052 -0.3908 -0.3651 0.0643 0.0717 0.9151 0.9219 1.2067 1.2205 2.1366 2.1414 2.3150 2.3201 2.3569 2.3630 2.7114 2.7159 9.5360 9.5416 11.4129 11.5371 12.1636 12.2569 12.7592 12.7866 k = 0.3281 0.3044 0.6363 ( 2467 PWs) bands (ev): -16.8314 -16.8312 -16.0323 -16.0191 -14.7987 -14.7886 -14.5101 -14.4916 -6.3361 -6.3349 -4.8294 -4.7810 -2.9223 -2.9020 -2.3338 -2.2956 -0.4095 -0.3853 0.0702 0.0779 0.8917 0.8992 1.2071 1.2200 2.1332 2.1382 2.3197 2.3248 2.3647 2.3712 2.7111 2.7159 9.5397 9.5452 11.4200 11.5427 12.1586 12.2519 12.7613 12.7909 k = 0.3359 0.3116 0.6264 ( 2467 PWs) bands (ev): -16.8333 -16.8331 -16.0296 -16.0165 -14.7991 -14.7882 -14.5111 -14.4933 -6.3368 -6.3355 -4.8227 -4.7755 -2.9169 -2.8948 -2.3227 -2.2858 -0.4285 -0.4056 0.0756 0.0838 0.8684 0.8766 1.2053 1.2176 2.1299 2.1351 2.3246 2.3299 2.3726 2.3795 2.7108 2.7159 9.5440 9.5495 11.4270 11.5481 12.1526 12.2460 12.7630 12.7948 k = 0.3438 0.3189 0.6166 ( 2469 PWs) bands (ev): -16.8348 -16.8346 -16.0273 -16.0145 -14.7995 -14.7878 -14.5124 -14.4954 -6.3360 -6.3349 -4.8161 -4.7700 -2.9111 -2.8873 -2.3114 -2.2759 -0.4473 -0.4257 0.0800 0.0891 0.8459 0.8546 1.2013 1.2131 2.1266 2.1321 2.3297 2.3353 2.3803 2.3876 2.7105 2.7158 9.5489 9.5543 11.4339 11.5532 12.1455 12.2392 12.7643 12.7983 k = 0.3516 0.3261 0.6067 ( 2475 PWs) bands (ev): -16.8356 -16.8354 -16.0257 -16.0130 -14.7999 -14.7874 -14.5141 -14.4980 -6.3338 -6.3327 -4.8096 -4.7646 -2.9052 -2.8796 -2.3003 -2.2663 -0.4656 -0.4451 0.0832 0.0933 0.8243 0.8335 1.1952 1.2068 2.1232 2.1290 2.3348 2.3407 2.3879 2.3955 2.7100 2.7156 9.5544 9.5598 11.4405 11.5578 12.1371 12.2312 12.7650 12.8012 k = 0.3594 0.3334 0.5968 ( 2479 PWs) bands (ev): -16.8357 -16.8355 -16.0247 -16.0121 -14.8003 -14.7871 -14.5162 -14.5010 -6.3300 -6.3289 -4.8033 -4.7594 -2.8990 -2.8717 -2.2895 -2.2572 -0.4830 -0.4636 0.0849 0.0961 0.8043 0.8139 1.1872 1.1987 2.1196 2.1256 2.3397 2.3460 2.3955 2.4033 2.7095 2.7153 9.5605 9.5658 11.4467 11.5620 12.1271 12.2216 12.7653 12.8036 k = 0.3672 0.3406 0.5869 ( 2487 PWs) bands (ev): -16.8352 -16.8349 -16.0243 -16.0118 -14.8007 -14.7868 -14.5187 -14.5044 -6.3244 -6.3233 -4.7973 -4.7544 -2.8928 -2.8637 -2.2793 -2.2486 -0.4992 -0.4807 0.0847 0.0970 0.7861 0.7961 1.1773 1.1888 2.1157 2.1220 2.3443 2.3509 2.4029 2.4110 2.7089 2.7149 9.5672 9.5725 11.4525 11.5655 12.1154 12.2102 12.7651 12.8055 k = 0.3750 0.3479 0.5770 ( 2489 PWs) bands (ev): -16.8339 -16.8337 -16.0246 -16.0122 -14.8011 -14.7865 -14.5216 -14.5083 -6.3170 -6.3159 -4.7916 -4.7496 -2.8866 -2.8558 -2.2698 -2.2409 -0.5138 -0.4962 0.0824 0.0958 0.7702 0.7805 1.1658 1.1775 2.1115 2.1181 2.3483 2.3551 2.4105 2.4186 2.7081 2.7144 9.5745 9.5798 11.4577 11.5683 12.1017 12.1969 12.7644 12.8069 k = 0.3828 0.3551 0.5671 ( 2485 PWs) bands (ev): -16.8319 -16.8316 -16.0256 -16.0132 -14.8015 -14.7863 -14.5251 -14.5127 -6.3078 -6.3066 -4.7863 -4.7451 -2.8805 -2.8479 -2.2613 -2.2342 -0.5266 -0.5099 0.0780 0.0924 0.7568 0.7674 1.1528 1.1648 2.1068 2.1137 2.3512 2.3582 2.4184 2.4264 2.7074 2.7139 9.5825 9.5877 11.4624 11.5704 12.0859 12.1813 12.7634 12.8079 k = 0.3906 0.3624 0.5572 ( 2481 PWs) bands (ev): -16.8291 -16.8288 -16.0273 -16.0149 -14.8019 -14.7861 -14.5289 -14.5176 -6.2966 -6.2954 -4.7813 -4.7408 -2.8745 -2.8402 -2.2540 -2.2288 -0.5373 -0.5215 0.0712 0.0866 0.7462 0.7569 1.1385 1.1509 2.1017 2.1088 2.3528 2.3600 2.4266 2.4344 2.7065 2.7133 9.5910 9.5962 11.4663 11.5718 12.0679 12.1633 12.7622 12.8085 k = 0.3984 0.3696 0.5473 ( 2483 PWs) bands (ev): -16.8256 -16.8253 -16.0297 -16.0173 -14.8023 -14.7859 -14.5332 -14.5228 -6.2837 -6.2823 -4.7768 -4.7367 -2.8688 -2.8327 -2.2480 -2.2247 -0.5459 -0.5308 0.0623 0.0784 0.7383 0.7490 1.1232 1.1360 2.0960 2.1034 2.3527 2.3601 2.4352 2.4428 2.7056 2.7127 9.6001 9.6053 11.4695 11.5722 12.0478 12.1427 12.7608 12.8088 k = 0.4062 0.3769 0.5375 ( 2479 PWs) bands (ev): -16.8213 -16.8211 -16.0328 -16.0203 -14.8027 -14.7857 -14.5378 -14.5285 -6.2689 -6.2674 -4.7725 -4.7329 -2.8633 -2.8256 -2.2435 -2.2221 -0.5521 -0.5377 0.0512 0.0681 0.7332 0.7438 1.1069 1.1202 2.0898 2.0974 2.3509 2.3584 2.4443 2.4516 2.7048 2.7121 9.6097 9.6148 11.4720 11.5717 12.0256 12.1197 12.7592 12.8088 k = 0.4141 0.3841 0.5276 ( 2479 PWs) bands (ev): -16.8164 -16.8162 -16.0366 -16.0240 -14.8030 -14.7856 -14.5429 -14.5345 -6.2523 -6.2508 -4.7686 -4.7292 -2.8582 -2.8188 -2.2407 -2.2212 -0.5558 -0.5422 0.0385 0.0558 0.7307 0.7410 1.0900 1.1039 2.0829 2.0908 2.3471 2.3547 2.4538 2.4609 2.7039 2.7115 9.6197 9.6249 11.4737 11.5703 12.0016 12.0942 12.7575 12.8085 k = 0.4219 0.3914 0.5177 ( 2477 PWs) bands (ev): -16.8109 -16.8107 -16.0410 -16.0282 -14.8034 -14.7854 -14.5482 -14.5408 -6.2342 -6.2325 -4.7650 -4.7256 -2.8535 -2.8124 -2.2396 -2.2219 -0.5572 -0.5443 0.0243 0.0421 0.7305 0.7404 1.0726 1.0871 2.0754 2.0834 2.3413 2.3490 2.4637 2.4705 2.7032 2.7110 9.6303 9.6354 11.4746 11.5678 11.9759 12.0666 12.7556 12.8079 k = 0.4297 0.3986 0.5078 ( 2471 PWs) bands (ev): -16.8048 -16.8046 -16.0459 -16.0330 -14.8038 -14.7853 -14.5539 -14.5474 -6.2147 -6.2129 -4.7615 -4.7219 -2.8492 -2.8065 -2.2402 -2.2243 -0.5562 -0.5440 0.0092 0.0273 0.7322 0.7416 1.0549 1.0701 2.0672 2.0753 2.3335 2.3412 2.4738 2.4805 2.7026 2.7105 9.6412 9.6463 11.4745 11.5643 11.9491 12.0370 12.7534 12.8069 k = 0.4375 0.4059 0.4979 ( 2469 PWs) bands (ev): -16.7983 -16.7981 -16.0512 -16.0381 -14.8041 -14.7852 -14.5598 -14.5542 -6.1939 -6.1921 -4.7581 -4.7182 -2.8455 -2.8011 -2.2427 -2.2285 -0.5530 -0.5414 -0.0063 0.0120 0.7354 0.7443 1.0372 1.0532 2.0582 2.0664 2.3237 2.3313 2.4842 2.4907 2.7021 2.7102 9.6524 9.6576 11.4736 11.5595 11.9215 12.0060 12.7509 12.8054 k = 0.4453 0.4131 0.4880 ( 2467 PWs) bands (ev): -16.7914 -16.7912 -16.0569 -16.0436 -14.8044 -14.7851 -14.5658 -14.5611 -6.1721 -6.1703 -4.7546 -4.7142 -2.8423 -2.7964 -2.2470 -2.2343 -0.5477 -0.5369 -0.0215 -0.0031 0.7397 0.7480 1.0198 1.0367 2.0483 2.0566 2.3120 2.3195 2.4946 2.5011 2.7019 2.7101 9.6640 9.6692 11.4716 11.5535 11.8936 11.9738 12.7479 12.8032 k = 0.4531 0.4204 0.4781 ( 2471 PWs) bands (ev): -16.7843 -16.7842 -16.0628 -16.0493 -14.8047 -14.7850 -14.5721 -14.5681 -6.1497 -6.1478 -4.7508 -4.7099 -2.8396 -2.7922 -2.2531 -2.2417 -0.5407 -0.5307 -0.0361 -0.0176 0.7444 0.7521 1.0030 1.0209 2.0375 2.0458 2.2985 2.3058 2.5051 2.5115 2.7018 2.7101 9.6757 9.6810 11.4686 11.5461 11.8661 11.9411 12.7442 12.8003 k = 0.4609 0.4276 0.4683 ( 2472 PWs) bands (ev): -16.7772 -16.7771 -16.0687 -16.0550 -14.8049 -14.7849 -14.5784 -14.5750 -6.1268 -6.1250 -4.7466 -4.7050 -2.8376 -2.7887 -2.2610 -2.2507 -0.5322 -0.5231 -0.0492 -0.0307 0.7489 0.7562 0.9872 1.0062 2.0255 2.0339 2.2834 2.2904 2.5156 2.5219 2.7021 2.7103 9.6877 9.6930 11.4643 11.5374 11.8393 11.9083 12.7397 12.7965 k = 0.4688 0.4349 0.4584 ( 2470 PWs) bands (ev): -16.7702 -16.7701 -16.0744 -16.0605 -14.8052 -14.7848 -14.5847 -14.5819 -6.1039 -6.1022 -4.7416 -4.6993 -2.8362 -2.7860 -2.2705 -2.2610 -0.5228 -0.5145 -0.0603 -0.0418 0.7525 0.7596 0.9730 0.9930 2.0124 2.0208 2.2668 2.2735 2.5261 2.5323 2.7025 2.7107 9.6997 9.7051 11.4587 11.5273 11.8138 11.8760 12.7341 12.7916 k = 0.4766 0.4421 0.4485 ( 2468 PWs) bands (ev): -16.7636 -16.7635 -16.0797 -16.0656 -14.8053 -14.7846 -14.5910 -14.5886 -6.0814 -6.0797 -4.7358 -4.6926 -2.8355 -2.7839 -2.2815 -2.2727 -0.5129 -0.5055 -0.0687 -0.0502 0.7545 0.7617 0.9610 0.9820 1.9979 2.0063 2.2490 2.2553 2.5363 2.5426 2.7032 2.7114 9.7118 9.7172 11.4514 11.5162 11.7898 11.8450 12.7273 12.7854 k = 0.4844 0.4493 0.4386 ( 2468 PWs) bands (ev): -16.7576 -16.7575 -16.0844 -16.0701 -14.8055 -14.7845 -14.5972 -14.5952 -6.0597 -6.0581 -4.7287 -4.6846 -2.8354 -2.7825 -2.2941 -2.2856 -0.5030 -0.4964 -0.0738 -0.0555 0.7543 0.7615 0.9517 0.9734 1.9818 1.9902 2.2303 2.2361 2.5465 2.5526 2.7041 2.7122 9.7239 9.7294 11.4422 11.5041 11.7676 11.8158 12.7193 12.7779 k = 0.4922 0.4566 0.4287 ( 2468 PWs) bands (ev): -16.7525 -16.7525 -16.0882 -16.0737 -14.8055 -14.7843 -14.6034 -14.6014 -6.0393 -6.0377 -4.7202 -4.6752 -2.8360 -2.7820 -2.3080 -2.2996 -0.4935 -0.4875 -0.0752 -0.0569 0.7514 0.7587 0.9458 0.9678 1.9640 1.9724 2.2110 2.2163 2.5564 2.5625 2.7053 2.7132 9.7359 9.7414 11.4308 11.4916 11.7469 11.7894 12.7097 12.7689 k = 0.5000 0.4638 0.4188 ( 2466 PWs) bands (ev): -16.7487 -16.7486 -16.0906 -16.0760 -14.8055 -14.7841 -14.6093 -14.6074 -6.0205 -6.0189 -4.7099 -4.6640 -2.8373 -2.7822 -2.3231 -2.3146 -0.4849 -0.4792 -0.0724 -0.0542 0.7456 0.7527 0.9433 0.9652 1.9442 1.9527 2.1914 2.1961 2.5660 2.5721 2.7065 2.7144 9.7476 9.7533 11.4174 11.4789 11.7273 11.7666 12.6987 12.7583 k = 0.5000 0.4638 0.4188 ( 2466 PWs) bands (ev): -16.7487 -16.7486 -16.0906 -16.0760 -14.8055 -14.7841 -14.6093 -14.6074 -6.0205 -6.0189 -4.7099 -4.6640 -2.8373 -2.7822 -2.3231 -2.3146 -0.4849 -0.4792 -0.0724 -0.0542 0.7456 0.7527 0.9433 0.9652 1.9442 1.9527 2.1914 2.1961 2.5660 2.5721 2.7065 2.7144 9.7476 9.7533 11.4174 11.4789 11.7273 11.7666 12.6987 12.7583 k = 0.5000 0.4638 0.4044 ( 2470 PWs) bands (ev): -16.7440 -16.7439 -16.0931 -16.0784 -14.8054 -14.7837 -14.6179 -14.6160 -5.9944 -5.9928 -4.6935 -4.6465 -2.8394 -2.7829 -2.3461 -2.3374 -0.4723 -0.4666 -0.0648 -0.0469 0.7352 0.7419 0.9422 0.9634 1.9131 1.9218 2.1617 2.1656 2.5798 2.5858 2.7088 2.7165 9.7651 9.7708 11.3962 11.4603 11.6995 11.7364 12.6808 12.7410 k = 0.5000 0.4638 0.3899 ( 2474 PWs) bands (ev): -16.7393 -16.7392 -16.0957 -16.0809 -14.8052 -14.7833 -14.6265 -14.6245 -5.9681 -5.9665 -4.6775 -4.6295 -2.8409 -2.7832 -2.3691 -2.3601 -0.4581 -0.4524 -0.0566 -0.0389 0.7250 0.7314 0.9409 0.9615 1.8807 1.8896 2.1300 2.1330 2.5936 2.5995 2.7117 2.7191 9.7833 9.7891 11.3750 11.4413 11.6723 11.7067 12.6619 12.7224 k = 0.5000 0.4638 0.3755 ( 2474 PWs) bands (ev): -16.7346 -16.7345 -16.0983 -16.0835 -14.8048 -14.7829 -14.6351 -14.6331 -5.9417 -5.9401 -4.6619 -4.6131 -2.8418 -2.7831 -2.3919 -2.3827 -0.4423 -0.4367 -0.0477 -0.0304 0.7151 0.7211 0.9395 0.9593 1.8470 1.8561 2.0964 2.0984 2.6072 2.6130 2.7152 2.7223 9.8024 9.8083 11.3538 11.4221 11.6458 11.6778 12.6419 12.7027 k = 0.5000 0.4638 0.3611 ( 2470 PWs) bands (ev): -16.7298 -16.7297 -16.1009 -16.0862 -14.8044 -14.7824 -14.6437 -14.6417 -5.9154 -5.9138 -4.6467 -4.5974 -2.8420 -2.7826 -2.4146 -2.4052 -0.4248 -0.4193 -0.0382 -0.0212 0.7055 0.7112 0.9379 0.9569 1.8121 1.8214 2.0609 2.0619 2.6206 2.6264 2.7191 2.7260 9.8223 9.8282 11.3330 11.4029 11.6199 11.6496 12.6210 12.6819 k = 0.5000 0.4638 0.3466 ( 2466 PWs) bands (ev): -16.7250 -16.7249 -16.1036 -16.0889 -14.8038 -14.7819 -14.6522 -14.6502 -5.8892 -5.8876 -4.6322 -4.5825 -2.8415 -2.7815 -2.4369 -2.4273 -0.4057 -0.4002 -0.0278 -0.0113 0.6964 0.7016 0.9362 0.9543 1.7761 1.7857 2.0235 2.0236 2.6339 2.6396 2.7234 2.7301 9.8429 9.8489 11.3127 11.3838 11.5948 11.6222 12.5990 12.6599 k = 0.5000 0.4638 0.3322 ( 2462 PWs) bands (ev): -16.7203 -16.7202 -16.1062 -16.0917 -14.8031 -14.7813 -14.6606 -14.6586 -5.8632 -5.8616 -4.6183 -4.5685 -2.8403 -2.7801 -2.4588 -2.4490 -0.3849 -0.3796 -0.0167 -0.0006 0.6876 0.6925 0.9344 0.9517 1.7389 1.7488 1.9834 1.9844 2.6469 2.6525 2.7280 2.7346 9.8643 9.8703 11.2929 11.3650 11.5703 11.5956 12.5761 12.6369 k = 0.5000 0.4638 0.3177 ( 2466 PWs) bands (ev): -16.7156 -16.7155 -16.1088 -16.0945 -14.8022 -14.7807 -14.6689 -14.6668 -5.8376 -5.8360 -4.6051 -4.5555 -2.8384 -2.7782 -2.4801 -2.4702 -0.3625 -0.3574 -0.0047 0.0109 0.6793 0.6838 0.9325 0.9488 1.7007 1.7110 1.9415 1.9435 2.6596 2.6651 2.7329 2.7393 9.8863 9.8923 11.2740 11.3467 11.5464 11.5698 12.5522 12.6128 k = 0.5000 0.4638 0.3033 ( 2474 PWs) bands (ev): -16.7110 -16.7109 -16.1114 -16.0974 -14.8013 -14.7801 -14.6771 -14.6750 -5.8124 -5.8108 -4.5927 -4.5434 -2.8359 -2.7758 -2.5009 -2.4908 -0.3385 -0.3337 0.0082 0.0233 0.6715 0.6758 0.9305 0.9459 1.6616 1.6724 1.8979 1.9010 2.6721 2.6774 2.7381 2.7442 9.9090 9.9150 11.2560 11.3290 11.5232 11.5449 12.5275 12.5877 k = 0.5000 0.4638 0.2888 ( 2474 PWs) bands (ev): -16.7064 -16.7064 -16.1140 -16.1003 -14.8003 -14.7794 -14.6850 -14.6829 -5.7878 -5.7862 -4.5810 -4.5323 -2.8327 -2.7731 -2.5209 -2.5107 -0.3130 -0.3084 0.0221 0.0366 0.6643 0.6683 0.9284 0.9428 1.6216 1.6330 1.8528 1.8569 2.6842 2.6894 2.7433 2.7492 9.9323 9.9382 11.2391 11.3121 11.5004 11.5209 12.5021 12.5618 k = 0.5000 0.4638 0.2744 ( 2472 PWs) bands (ev): -16.7020 -16.7019 -16.1165 -16.1032 -14.7993 -14.7788 -14.6928 -14.6906 -5.7638 -5.7623 -4.5702 -4.5223 -2.8288 -2.7699 -2.5401 -2.5299 -0.2860 -0.2818 0.0371 0.0510 0.6578 0.6616 0.9262 0.9398 1.5809 1.5929 1.8062 1.8113 2.6959 2.7010 2.7487 2.7544 9.9561 9.9620 11.2234 11.2961 11.4783 11.4977 12.4761 12.5352 k = 0.5000 0.4638 0.2600 ( 2468 PWs) bands (ev): -16.6976 -16.6976 -16.1190 -16.1061 -14.7981 -14.7781 -14.7003 -14.6981 -5.7406 -5.7391 -4.5601 -4.5133 -2.8244 -2.7665 -2.5585 -2.5482 -0.2577 -0.2539 0.0531 0.0665 0.6519 0.6556 0.9238 0.9366 1.5396 1.5522 1.7582 1.7643 2.7073 2.7122 2.7542 2.7597 9.9803 9.9861 11.2091 11.2812 11.4566 11.4752 12.4495 12.5078 k = 0.5000 0.4638 0.2455 ( 2466 PWs) bands (ev): -16.6934 -16.6933 -16.1214 -16.1089 -14.7969 -14.7775 -14.7075 -14.7053 -5.7181 -5.7167 -4.5508 -4.5053 -2.8196 -2.7629 -2.5759 -2.5656 -0.2282 -0.2250 0.0703 0.0832 0.6468 0.6505 0.9213 0.9335 1.4977 1.5111 1.7089 1.7161 2.7182 2.7230 2.7596 2.7649 10.0049 10.0106 11.1961 11.2674 11.4355 11.4535 12.4225 12.4799 k = 0.5000 0.4638 0.2311 ( 2466 PWs) bands (ev): -16.6894 -16.6893 -16.1237 -16.1117 -14.7957 -14.7769 -14.7144 -14.7121 -5.6966 -5.6952 -4.5423 -4.4984 -2.8143 -2.7590 -2.5924 -2.5820 -0.1977 -0.1950 0.0887 0.1012 0.6426 0.6463 0.9186 0.9303 1.4555 1.4697 1.6584 1.6667 2.7286 2.7332 2.7650 2.7700 10.0296 10.0352 11.1844 11.2547 11.4150 11.4326 12.3953 12.4516 k = 0.5000 0.4638 0.2166 ( 2466 PWs) bands (ev): -16.6855 -16.6854 -16.1259 -16.1145 -14.7945 -14.7763 -14.7210 -14.7187 -5.6760 -5.6747 -4.5346 -4.4924 -2.8087 -2.7551 -2.6078 -2.5974 -0.1664 -0.1645 0.1085 0.1207 0.6393 0.6432 0.9157 0.9272 1.4130 1.4282 1.6069 1.6163 2.7386 2.7430 2.7703 2.7751 10.0545 10.0600 11.1743 11.2431 11.3951 11.4123 12.3680 12.4230 k = 0.5000 0.4638 0.2022 ( 2466 PWs) bands (ev): -16.6817 -16.6817 -16.1280 -16.1172 -14.7932 -14.7758 -14.7272 -14.7249 -5.6565 -5.6552 -4.5275 -4.4873 -2.8029 -2.7513 -2.6221 -2.6117 -0.1347 -0.1335 0.1298 0.1418 0.6371 0.6412 0.9124 0.9242 1.3704 1.3865 1.5545 1.5650 2.7481 2.7523 2.7754 2.7800 10.0793 10.0846 11.1655 11.2326 11.3759 11.3929 12.3408 12.3943 k = 0.5000 0.4638 0.1878 ( 2466 PWs) bands (ev): -16.6782 -16.6781 -16.1300 -16.1198 -14.7920 -14.7754 -14.7330 -14.7307 -5.6381 -5.6368 -4.5212 -4.4830 -2.7970 -2.7475 -2.6353 -2.6249 -0.1030 -0.1024 0.1527 0.1647 0.6362 0.6405 0.9089 0.9211 1.3278 1.3450 1.5014 1.5129 2.7570 2.7610 2.7804 2.7847 10.1040 10.1091 11.1581 11.2232 11.3576 11.3742 12.3139 12.3656 k = 0.5000 0.4638 0.1733 ( 2466 PWs) bands (ev): -16.6749 -16.6748 -16.1318 -16.1223 -14.7909 -14.7751 -14.7384 -14.7360 -5.6208 -5.6197 -4.5154 -4.4796 -2.7911 -2.7440 -2.6472 -2.6369 -0.0722 -0.0713 0.1774 0.1897 0.6366 0.6412 0.9050 0.9181 1.2854 1.3037 1.4477 1.4604 2.7654 2.7691 2.7852 2.7892 10.1283 10.1332 11.1521 11.2147 11.3403 11.3565 12.2876 12.3373 k = 0.5000 0.4638 0.1589 ( 2466 PWs) bands (ev): -16.6717 -16.6717 -16.1335 -16.1247 -14.7898 -14.7749 -14.7434 -14.7410 -5.6048 -5.6037 -4.5103 -4.4769 -2.7853 -2.7410 -2.6578 -2.6478 -0.0425 -0.0407 0.2041 0.2168 0.6386 0.6434 0.9005 0.9149 1.2435 1.2629 1.3936 1.4076 2.7732 2.7767 2.7898 2.7935 10.1520 10.1567 11.1472 11.2069 11.3241 11.3397 12.2621 12.3095 k = 0.5000 0.4638 0.1444 ( 2462 PWs) bands (ev): -16.6688 -16.6688 -16.1351 -16.1270 -14.7888 -14.7749 -14.7478 -14.7454 -5.5900 -5.5890 -4.5057 -4.4749 -2.7798 -2.7385 -2.6670 -2.6574 -0.0142 -0.0116 0.2330 0.2462 0.6424 0.6472 0.8956 0.9115 1.2023 1.2226 1.3395 1.3549 2.7804 2.7836 2.7940 2.7975 10.1750 10.1795 11.1434 11.1997 11.3093 11.3239 12.2376 12.2824 k = 0.5000 0.4638 0.1300 ( 2466 PWs) bands (ev): -16.6662 -16.6661 -16.1365 -16.1291 -14.7879 -14.7752 -14.7516 -14.7494 -5.5765 -5.5756 -4.5015 -4.4735 -2.7746 -2.7368 -2.6747 -2.6657 0.0124 0.0157 0.2643 0.2780 0.6480 0.6529 0.8899 0.9075 1.1619 1.1829 1.2856 1.3027 2.7870 2.7899 2.7980 2.8012 10.1969 10.2012 11.1405 11.1926 11.2961 11.3094 12.2145 12.2563 k = 0.5000 0.4638 0.1155 ( 2458 PWs) bands (ev): -16.6638 -16.6638 -16.1377 -16.1311 -14.7871 -14.7757 -14.7548 -14.7528 -5.5644 -5.5636 -4.4978 -4.4726 -2.7700 -2.7360 -2.6808 -2.6727 0.0368 0.0406 0.2979 0.3120 0.6559 0.6606 0.8834 0.9028 1.1227 1.1439 1.2327 1.2517 2.7929 2.7956 2.8017 2.8045 10.2177 10.2216 11.1384 11.1857 11.2847 11.2964 12.1930 12.2316 k = 0.5000 0.4638 0.1011 ( 2460 PWs) bands (ev): -16.6617 -16.6616 -16.1388 -16.1329 -14.7865 -14.7765 -14.7574 -14.7557 -5.5536 -5.5529 -4.4944 -4.4722 -2.7658 -2.7362 -2.6853 -2.6785 0.0588 0.0628 0.3335 0.3478 0.6660 0.6704 0.8758 0.8967 1.0847 1.1052 1.1816 1.2028 2.7982 2.8006 2.8049 2.8075 10.2368 10.2405 11.1368 11.1788 11.2752 11.2849 12.1734 12.2083 k = 0.5000 0.4638 0.0867 ( 2456 PWs) bands (ev): -16.6598 -16.6598 -16.1396 -16.1346 -14.7860 -14.7776 -14.7593 -14.7581 -5.5442 -5.5436 -4.4914 -4.4722 -2.7623 -2.7373 -2.6883 -2.6829 0.0781 0.0820 0.3708 0.3850 0.6786 0.6825 0.8669 0.8887 1.0479 1.0661 1.1340 1.1576 2.8029 2.8050 2.8079 2.8101 10.2543 10.2575 11.1357 11.1717 11.2675 11.2750 12.1561 12.1870 k = 0.5000 0.4638 0.0722 ( 2456 PWs) bands (ev): -16.6582 -16.6582 -16.1403 -16.1361 -14.7856 -14.7788 -14.7608 -14.7600 -5.5362 -5.5357 -4.4886 -4.4725 -2.7594 -2.7391 -2.6901 -2.6863 0.0946 0.0983 0.4089 0.4227 0.6939 0.6972 0.8565 0.8780 1.0112 1.0259 1.0924 1.1177 2.8068 2.8087 2.8104 2.8124 10.2697 10.2725 11.1349 11.1648 11.2616 11.2670 12.1414 12.1678 k = 0.5000 0.4638 0.0578 ( 2456 PWs) bands (ev): -16.6569 -16.6569 -16.1408 -16.1374 -14.7854 -14.7801 -14.7618 -14.7613 -5.5296 -5.5292 -4.4862 -4.4732 -2.7570 -2.7414 -2.6912 -2.6886 0.1082 0.1114 0.4467 0.4597 0.7117 0.7148 0.8448 0.8644 0.9731 0.9840 1.0600 1.0847 2.8101 2.8116 2.8125 2.8142 10.2828 10.2851 11.1345 11.1581 11.2571 11.2607 12.1295 12.1511 k = 0.5000 0.4638 0.0433 ( 2446 PWs) bands (ev): -16.6558 -16.6558 -16.1411 -16.1385 -14.7851 -14.7813 -14.7625 -14.7623 -5.5245 -5.5242 -4.4839 -4.4741 -2.7550 -2.7437 -2.6917 -2.6900 0.1190 0.1215 0.4824 0.4940 0.7320 0.7357 0.8323 0.8484 0.9329 0.9418 1.0380 1.0592 2.8126 2.8138 2.8144 2.8157 10.2934 10.2952 11.1346 11.1520 11.2540 11.2561 12.1206 12.1371 k = 0.5000 0.4638 0.0289 ( 2450 PWs) bands (ev): -16.6551 -16.6551 -16.1412 -16.1394 -14.7849 -14.7824 -14.7630 -14.7629 -5.5208 -5.5206 -4.4818 -4.4753 -2.7533 -2.7460 -2.6919 -2.6909 0.1268 0.1286 0.5135 0.5226 0.7549 0.7598 0.8207 0.8322 0.8921 0.9008 1.0254 1.0406 2.8145 2.8152 2.8159 2.8167 10.3012 10.3025 11.1352 11.1466 11.2519 11.2531 12.1149 12.1261 k = 0.5000 0.4638 0.0144 ( 2442 PWs) bands (ev): -16.6547 -16.6547 -16.1410 -16.1402 -14.7845 -14.7833 -14.7632 -14.7632 -5.5186 -5.5185 -4.4799 -4.4766 -2.7516 -2.7480 -2.6919 -2.6914 0.1317 0.1326 0.5363 0.5414 0.7800 0.7857 0.8133 0.8209 0.8535 0.8627 1.0204 1.0282 2.8156 2.8159 2.8169 2.8173 10.3061 10.3068 11.1366 11.1423 11.2508 11.2513 12.1126 12.1183 k = 0.5000 0.4638 0.0000 ( 2442 PWs) bands (ev): -16.6545 -16.6545 -16.1407 -16.1407 -14.7840 -14.7840 -14.7633 -14.7633 -5.5178 -5.5178 -4.4782 -4.4782 -2.7499 -2.7499 -2.6918 -2.6918 0.1336 0.1336 0.5465 0.5465 0.7978 0.7978 0.8211 0.8211 0.8310 0.8310 1.0215 1.0215 2.8161 2.8161 2.8174 2.8174 10.3080 10.3080 11.1389 11.1389 11.2505 11.2505 12.1137 12.1137 k = 0.0000 0.0000 0.7352 ( 2464 PWs) bands (ev): -16.8086 -16.8086 -16.0559 -16.0559 -14.7900 -14.7900 -14.4940 -14.4940 -6.3611 -6.3611 -4.9480 -4.9480 -2.7558 -2.7558 -2.0139 -2.0139 -0.5164 -0.5164 -0.1399 -0.1399 0.9288 0.9288 0.9476 0.9476 2.2977 2.2977 2.3101 2.3101 2.4606 2.4606 2.7593 2.7593 9.5711 9.5711 11.6910 11.6910 12.1751 12.1751 12.8958 12.8958 k = 0.0104 0.0097 0.7352 ( 2468 PWs) bands (ev): -16.8086 -16.8086 -16.0564 -16.0554 -14.7901 -14.7900 -14.4947 -14.4933 -6.3609 -6.3609 -4.9492 -4.9459 -2.7568 -2.7566 -2.0170 -2.0143 -0.5162 -0.5140 -0.1395 -0.1386 0.9289 0.9297 0.9475 0.9490 2.2976 2.2977 2.3097 2.3097 2.4599 2.4602 2.7590 2.7591 9.5707 9.5711 11.6826 11.6967 12.1698 12.1813 12.8951 12.8951 k = 0.0208 0.0193 0.7352 ( 2470 PWs) bands (ev): -16.8085 -16.8085 -16.0568 -16.0549 -14.7901 -14.7900 -14.4955 -14.4927 -6.3603 -6.3602 -4.9496 -4.9430 -2.7595 -2.7590 -2.0236 -2.0183 -0.5134 -0.5089 -0.1374 -0.1357 0.9300 0.9316 0.9488 0.9519 2.2971 2.2973 2.3085 2.3085 2.4582 2.4588 2.7584 2.7585 9.5699 9.5707 11.6717 11.6996 12.1656 12.1882 12.8930 12.8931 k = 0.0312 0.0290 0.7352 ( 2470 PWs) bands (ev): -16.8085 -16.8085 -16.0573 -16.0544 -14.7903 -14.7901 -14.4963 -14.4920 -6.3592 -6.3590 -4.9492 -4.9394 -2.7638 -2.7631 -2.0337 -2.0257 -0.5080 -0.5014 -0.1337 -0.1311 0.9321 0.9344 0.9514 0.9563 2.2964 2.2966 2.3065 2.3067 2.4556 2.4563 2.7573 2.7575 9.5687 9.5699 11.6587 11.6996 12.1625 12.1956 12.8896 12.8897 k = 0.0417 0.0387 0.7352 ( 2472 PWs) bands (ev): -16.8085 -16.8085 -16.0577 -16.0539 -14.7904 -14.7902 -14.4971 -14.4915 -6.3577 -6.3575 -4.9480 -4.9350 -2.7696 -2.7687 -2.0468 -2.0363 -0.5004 -0.4916 -0.1284 -0.1250 0.9351 0.9381 0.9555 0.9621 2.2953 2.2954 2.3038 2.3045 2.4519 2.4530 2.7558 2.7561 9.5672 9.5687 11.6438 11.6969 12.1605 12.2032 12.8850 12.8851 k = 0.0521 0.0483 0.7352 ( 2468 PWs) bands (ev): -16.8084 -16.8084 -16.0580 -16.0534 -14.7906 -14.7903 -14.4980 -14.4910 -6.3559 -6.3556 -4.9461 -4.9298 -2.7769 -2.7758 -2.0628 -2.0497 -0.4908 -0.4798 -0.1217 -0.1176 0.9390 0.9424 0.9610 0.9695 2.2930 2.2937 2.3008 2.3022 2.4474 2.4486 2.7540 2.7544 9.5653 9.5673 11.6274 11.6915 12.1597 12.2110 12.8793 12.8794 k = 0.0625 0.0580 0.7352 ( 2478 PWs) bands (ev): -16.8083 -16.8083 -16.0584 -16.0528 -14.7908 -14.7905 -14.4989 -14.4905 -6.3536 -6.3533 -4.9435 -4.9240 -2.7855 -2.7842 -2.0814 -2.0657 -0.4794 -0.4663 -0.1138 -0.1088 0.9436 0.9474 0.9679 0.9783 2.2894 2.2908 2.2979 2.3003 2.4419 2.4434 2.7519 2.7524 9.5631 9.5654 11.6098 11.6838 12.1598 12.2186 12.8725 12.8726 k = 0.0729 0.0676 0.7352 ( 2474 PWs) bands (ev): -16.8082 -16.8082 -16.0587 -16.0523 -14.7911 -14.7907 -14.4998 -14.4901 -6.3511 -6.3507 -4.9402 -4.9176 -2.7952 -2.7937 -2.1020 -2.0838 -0.4667 -0.4515 -0.1047 -0.0991 0.9490 0.9531 0.9762 0.9885 2.2845 2.2864 2.2958 2.2988 2.4356 2.4374 2.7494 2.7500 9.5607 9.5633 11.5913 11.6740 12.1607 12.2259 12.8649 12.8649 k = 0.0833 0.0773 0.7352 ( 2466 PWs) bands (ev): -16.8081 -16.8081 -16.0590 -16.0517 -14.7913 -14.7909 -14.5006 -14.4897 -6.3482 -6.3478 -4.9364 -4.9107 -2.8059 -2.8042 -2.1242 -2.1036 -0.4529 -0.4356 -0.0947 -0.0884 0.9549 0.9594 0.9858 1.0000 2.2785 2.2806 2.2942 2.2975 2.4286 2.4306 2.7468 2.7475 9.5580 9.5610 11.5723 11.6625 12.1623 12.2329 12.8565 12.8566 k = 0.0938 0.0870 0.7352 ( 2470 PWs) bands (ev): -16.8080 -16.8080 -16.0592 -16.0512 -14.7916 -14.7911 -14.5015 -14.4894 -6.3452 -6.3446 -4.9321 -4.9034 -2.8173 -2.8155 -2.1478 -2.1248 -0.4385 -0.4192 -0.0841 -0.0771 0.9614 0.9662 0.9966 1.0126 2.2716 2.2738 2.2927 2.2964 2.4209 2.4232 2.7439 2.7447 9.5552 9.5585 11.5530 11.6498 12.1643 12.2395 12.8477 12.8477 k = 0.1042 0.0966 0.7352 ( 2468 PWs) bands (ev): -16.8079 -16.8079 -16.0595 -16.0506 -14.7919 -14.7914 -14.5024 -14.4891 -6.3419 -6.3413 -4.9273 -4.8957 -2.8293 -2.8273 -2.1721 -2.1468 -0.4237 -0.4025 -0.0729 -0.0653 0.9684 0.9735 1.0085 1.0262 2.2640 2.2662 2.2914 2.2953 2.4127 2.4152 2.7410 2.7419 9.5522 9.5559 11.5337 11.6362 12.1665 12.2455 12.8384 12.8384 k = 0.1146 0.1063 0.7352 ( 2472 PWs) bands (ev): -16.8078 -16.8078 -16.0597 -16.0501 -14.7923 -14.7916 -14.5033 -14.4889 -6.3385 -6.3379 -4.9222 -4.8877 -2.8416 -2.8395 -2.1968 -2.1693 -0.4088 -0.3858 -0.0615 -0.0533 0.9757 0.9812 1.0213 1.0406 2.2557 2.2581 2.2900 2.2942 2.4040 2.4067 2.7379 2.7389 9.5492 9.5531 11.5146 11.6220 12.1689 12.2510 12.8288 12.8289 k = 0.1250 0.1160 0.7352 ( 2476 PWs) bands (ev): -16.8077 -16.8077 -16.0599 -16.0496 -14.7926 -14.7919 -14.5041 -14.4887 -6.3351 -6.3344 -4.9169 -4.8797 -2.8540 -2.8519 -2.2216 -2.1918 -0.3942 -0.3694 -0.0500 -0.0413 0.9834 0.9891 1.0348 1.0556 2.2470 2.2494 2.2887 2.2932 2.3950 2.3980 2.7348 2.7360 9.5461 9.5503 11.4961 11.6076 12.1713 12.2559 12.8192 12.8194 k = 0.1354 0.1256 0.7352 ( 2480 PWs) bands (ev): -16.8076 -16.8076 -16.0601 -16.0491 -14.7929 -14.7922 -14.5049 -14.4885 -6.3316 -6.3309 -4.9115 -4.8716 -2.8663 -2.8641 -2.2459 -2.2140 -0.3800 -0.3536 -0.0386 -0.0294 0.9913 0.9973 1.0488 1.0710 2.2379 2.2404 2.2875 2.2922 2.3858 2.3890 2.7318 2.7330 9.5431 9.5476 11.4782 11.5933 12.1736 12.2603 12.8098 12.8100 k = 0.1458 0.1353 0.7352 ( 2468 PWs) bands (ev): -16.8075 -16.8074 -16.0602 -16.0487 -14.7932 -14.7924 -14.5057 -14.4883 -6.3282 -6.3274 -4.9061 -4.8637 -2.8784 -2.8761 -2.2694 -2.2356 -0.3664 -0.3386 -0.0276 -0.0179 0.9992 1.0055 1.0630 1.0866 2.2287 2.2312 2.2863 2.2913 2.3766 2.3801 2.7289 2.7302 9.5401 9.5449 11.4613 11.5794 12.1758 12.2641 12.8006 12.8008 k = 0.1562 0.1450 0.7352 ( 2464 PWs) bands (ev): -16.8074 -16.8073 -16.0603 -16.0482 -14.7935 -14.7927 -14.5064 -14.4882 -6.3248 -6.3240 -4.9007 -4.8560 -2.8899 -2.8876 -2.2918 -2.2562 -0.3538 -0.3245 -0.0171 -0.0070 1.0071 1.0137 1.0771 1.1020 2.2194 2.2219 2.2852 2.2905 2.3675 2.3712 2.7260 2.7274 9.5373 9.5423 11.4454 11.5661 12.1777 12.2675 12.7918 12.7921 k = 0.1667 0.1546 0.7352 ( 2464 PWs) bands (ev): -16.8073 -16.8072 -16.0605 -16.0478 -14.7938 -14.7929 -14.5070 -14.4881 -6.3217 -6.3208 -4.8956 -4.8487 -2.9008 -2.8985 -2.3128 -2.2754 -0.3421 -0.3116 -0.0072 0.0032 1.0147 1.0216 1.0909 1.1169 2.2103 2.2128 2.2842 2.2898 2.3586 2.3627 2.7234 2.7249 9.5346 9.5398 11.4308 11.5537 12.1795 12.2703 12.7835 12.7840 k = 0.1771 0.1643 0.7352 ( 2460 PWs) bands (ev): -16.8072 -16.8071 -16.0606 -16.0475 -14.7940 -14.7932 -14.5076 -14.4880 -6.3187 -6.3178 -4.8907 -4.8419 -2.9108 -2.9085 -2.3320 -2.2931 -0.3316 -0.3000 0.0018 0.0125 1.0220 1.0291 1.1041 1.1311 2.2016 2.2040 2.2833 2.2893 2.3502 2.3546 2.7210 2.7225 9.5322 9.5376 11.4176 11.5423 12.1810 12.2728 12.7760 12.7765 k = 0.1875 0.1739 0.7352 ( 2466 PWs) bands (ev): -16.8071 -16.8070 -16.0606 -16.0472 -14.7943 -14.7934 -14.5082 -14.4880 -6.3161 -6.3151 -4.8863 -4.8357 -2.9199 -2.9175 -2.3493 -2.3090 -0.3224 -0.2898 0.0099 0.0208 1.0288 1.0360 1.1164 1.1442 2.1934 2.1958 2.2826 2.2889 2.3423 2.3471 2.7188 2.7204 9.5300 9.5355 11.4059 11.5321 12.1823 12.2747 12.7692 12.7697 k = 0.1979 0.1836 0.7352 ( 2466 PWs) bands (ev): -16.8070 -16.8070 -16.0607 -16.0469 -14.7945 -14.7936 -14.5086 -14.4879 -6.3137 -6.3128 -4.8824 -4.8302 -2.9278 -2.9254 -2.3643 -2.3228 -0.3144 -0.2810 0.0169 0.0280 1.0348 1.0422 1.1274 1.1560 2.1860 2.1883 2.2820 2.2887 2.3352 2.3403 2.7169 2.7186 9.5280 9.5337 11.3958 11.5232 12.1834 12.2764 12.7632 12.7639 k = 0.2083 0.1933 0.7352 ( 2466 PWs) bands (ev): -16.8069 -16.8069 -16.0608 -16.0467 -14.7946 -14.7937 -14.5090 -14.4879 -6.3117 -6.3108 -4.8791 -4.8256 -2.9344 -2.9321 -2.3769 -2.3344 -0.3078 -0.2737 0.0228 0.0341 1.0400 1.0476 1.1369 1.1661 2.1796 2.1819 2.2815 2.2886 2.3290 2.3345 2.7153 2.7171 9.5264 9.5322 11.3874 11.5158 12.1842 12.2777 12.7583 12.7589 k = 0.2188 0.2029 0.7352 ( 2466 PWs) bands (ev): -16.8069 -16.8069 -16.0608 -16.0465 -14.7948 -14.7938 -14.5093 -14.4879 -6.3102 -6.3092 -4.8764 -4.8219 -2.9396 -2.9373 -2.3868 -2.3435 -0.3026 -0.2680 0.0274 0.0388 1.0442 1.0519 1.1445 1.1743 2.1744 2.1766 2.2812 2.2887 2.3239 2.3298 2.7140 2.7158 9.5251 9.5310 11.3808 11.5099 12.1849 12.2786 12.7543 12.7551 k = 0.2292 0.2126 0.7352 ( 2470 PWs) bands (ev): -16.8068 -16.8068 -16.0608 -16.0464 -14.7949 -14.7939 -14.5095 -14.4878 -6.3090 -6.3080 -4.8744 -4.8193 -2.9434 -2.9411 -2.3940 -2.3501 -0.2989 -0.2639 0.0307 0.0423 1.0472 1.0550 1.1502 1.1803 2.1706 2.1727 2.2810 2.2889 2.3200 2.3264 2.7131 2.7150 9.5242 9.5301 11.3761 11.5057 12.1853 12.2793 12.7515 12.7522 k = 0.2396 0.2223 0.7352 ( 2464 PWs) bands (ev): -16.8068 -16.8068 -16.0608 -16.0463 -14.7949 -14.7940 -14.5096 -14.4878 -6.3083 -6.3073 -4.8732 -4.8176 -2.9457 -2.9434 -2.3984 -2.3542 -0.2967 -0.2615 0.0328 0.0443 1.0491 1.0569 1.1537 1.1840 2.1682 2.1703 2.2809 2.2891 2.3176 2.3242 2.7126 2.7144 9.5236 9.5296 11.3732 11.5031 12.1856 12.2797 12.7498 12.7505 k = 0.2500 0.2319 0.7352 ( 2464 PWs) bands (ev): -16.8068 -16.8068 -16.0608 -16.0463 -14.7949 -14.7940 -14.5097 -14.4878 -6.3081 -6.3071 -4.8728 -4.8171 -2.9465 -2.9442 -2.3998 -2.3555 -0.2959 -0.2606 0.0334 0.0450 1.0498 1.0576 1.1548 1.1852 2.1674 2.1695 2.2808 2.2892 2.3168 2.3235 2.7124 2.7142 9.5235 9.5294 11.3723 11.5023 12.1857 12.2799 12.7492 12.7500 Writing output data file BAsO4.save init_run : 1.52s CPU 10.37s WALL ( 1 calls) electrons : 386.44s CPU 391.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.46s CPU 1.95s WALL ( 1 calls) Called by electrons: c_bands : 386.42s CPU 391.35s WALL ( 1 calls) v_of_rho : 0.22s CPU 0.88s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.22s CPU 0.64s WALL ( 1 calls) newd : 0.44s CPU 0.57s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.07s WALL ( 372 calls) cegterg : 353.96s CPU 356.55s WALL ( 744 calls) Called by sum_band: Called by *egterg: h_psi : 169.22s CPU 175.48s WALL ( 12963 calls) s_psi : 7.24s CPU 8.05s WALL ( 12963 calls) g_psi : 0.31s CPU 0.46s WALL ( 11847 calls) cdiaghg : 130.02s CPU 128.45s WALL ( 12219 calls) cegterg:over : 30.92s CPU 27.49s WALL ( 11847 calls) cegterg:upda : 2.86s CPU 5.52s WALL ( 11847 calls) cegterg:last : 3.32s CPU 4.20s WALL ( 2232 calls) Called by h_psi: h_psi:vloc : 145.96s CPU 152.04s WALL ( 12963 calls) h_psi:vnl : 23.18s CPU 23.03s WALL ( 12963 calls) add_vuspsi : 2.93s CPU 6.50s WALL ( 12963 calls) General routines calbec : 20.22s CPU 16.46s WALL ( 12963 calls) fft : 0.48s CPU 1.63s WALL ( 19 calls) ffts : 0.01s CPU 0.48s WALL ( 4 calls) fftw : 137.96s CPU 141.87s WALL ( 1099120 calls) interpolate : 0.07s CPU 0.61s WALL ( 4 calls) davcio : 0.03s CPU 0.74s WALL ( 744 calls) Parallel routines fft_scatter : 95.81s CPU 99.43s WALL ( 1099143 calls) PWSCF : 7m 6.46s CPU 8m35.96s WALL This run was terminated on: 5:31:45 15Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=