Program PWSCF v.5.1.1 starts on 17Oct2015 at 21:49:36 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 7 944 405 65 Max 42 24 8 947 426 68 Sum 1987 1151 345 45377 19925 3163 bravais-lattice index = 14 lattice parameter (alat) = 8.7783 a.u. unit-cell volume = 458.5158 (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)= 8.778347 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.537901 celldm(5)= -0.537901 celldm(6)= 0.075802 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.075802 0.997123 0.000000 ) a(3) = ( -0.537901 -0.498561 0.679779 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.076021 0.735534 ) b(2) = ( 0.000000 1.002885 0.735534 ) b(3) = ( 0.000000 0.000000 1.471067 ) 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 0.0147107), wk = 0.0026882 k( 3) = ( 0.0000000 0.0000000 0.0294213), wk = 0.0026882 k( 4) = ( 0.0000000 0.0000000 0.0441320), wk = 0.0026882 k( 5) = ( 0.0000000 0.0000000 0.0588427), wk = 0.0026882 k( 6) = ( 0.0000000 0.0000000 0.0735534), wk = 0.0026882 k( 7) = ( 0.0000000 0.0000000 0.0882640), wk = 0.0026882 k( 8) = ( 0.0000000 0.0000000 0.1029747), wk = 0.0026882 k( 9) = ( 0.0000000 0.0000000 0.1176854), wk = 0.0026882 k( 10) = ( 0.0000000 0.0000000 0.1323961), wk = 0.0026882 k( 11) = ( 0.0000000 0.0000000 0.1471067), wk = 0.0026882 k( 12) = ( 0.0000000 0.0000000 0.1618174), wk = 0.0026882 k( 13) = ( 0.0000000 0.0000000 0.1765281), wk = 0.0026882 k( 14) = ( 0.0000000 0.0000000 0.1912387), wk = 0.0026882 k( 15) = ( 0.0000000 0.0000000 0.2059494), wk = 0.0026882 k( 16) = ( 0.0000000 0.0000000 0.2206601), wk = 0.0026882 k( 17) = ( 0.0000000 0.0000000 0.2353708), wk = 0.0026882 k( 18) = ( 0.0000000 0.0000000 0.2500814), wk = 0.0026882 k( 19) = ( 0.0000000 0.0000000 0.2647921), wk = 0.0026882 k( 20) = ( 0.0000000 0.0000000 0.2795028), wk = 0.0026882 k( 21) = ( 0.0000000 0.0000000 0.2942135), wk = 0.0026882 k( 22) = ( 0.0000000 0.0000000 0.3089241), wk = 0.0026882 k( 23) = ( 0.0000000 0.0000000 0.3236348), wk = 0.0026882 k( 24) = ( 0.0000000 0.0000000 0.3383455), wk = 0.0026882 k( 25) = ( 0.0000000 0.0000000 0.3530562), wk = 0.0026882 k( 26) = ( 0.0000000 0.0000000 0.3677668), wk = 0.0026882 k( 27) = ( 0.0000000 0.0000000 0.3824775), wk = 0.0026882 k( 28) = ( 0.0000000 0.0000000 0.3971882), wk = 0.0026882 k( 29) = ( 0.0000000 0.0000000 0.4118988), wk = 0.0026882 k( 30) = ( 0.0000000 0.0000000 0.4266095), wk = 0.0026882 k( 31) = ( 0.0000000 0.0000000 0.4413202), wk = 0.0026882 k( 32) = ( 0.0000000 0.0000000 0.4560309), wk = 0.0026882 k( 33) = ( 0.0000000 0.0000000 0.4707415), wk = 0.0026882 k( 34) = ( 0.0000000 0.0000000 0.4854522), wk = 0.0026882 k( 35) = ( 0.0000000 0.0000000 0.5001629), wk = 0.0026882 k( 36) = ( 0.0000000 0.0000000 0.5148736), wk = 0.0026882 k( 37) = ( 0.0000000 0.0000000 0.5295842), wk = 0.0026882 k( 38) = ( 0.0000000 0.0000000 0.5442949), wk = 0.0026882 k( 39) = ( 0.0000000 0.0000000 0.5590056), wk = 0.0026882 k( 40) = ( 0.0000000 0.0000000 0.5737162), wk = 0.0026882 k( 41) = ( 0.0000000 0.0000000 0.5884269), wk = 0.0026882 k( 42) = ( 0.0000000 0.0000000 0.6031376), wk = 0.0026882 k( 43) = ( 0.0000000 0.0000000 0.6178483), wk = 0.0026882 k( 44) = ( 0.0000000 0.0000000 0.6325589), wk = 0.0026882 k( 45) = ( 0.0000000 0.0000000 0.6472696), wk = 0.0026882 k( 46) = ( 0.0000000 0.0000000 0.6619803), wk = 0.0026882 k( 47) = ( 0.0000000 0.0000000 0.6766910), wk = 0.0026882 k( 48) = ( 0.0000000 0.0000000 0.6914016), wk = 0.0026882 k( 49) = ( 0.0000000 0.0000000 0.7061123), wk = 0.0026882 k( 50) = ( 0.0000000 0.0000000 0.7208230), wk = 0.0026882 k( 51) = ( 0.0000000 0.0000000 0.7355337), wk = 0.0026882 k( 52) = ( 0.0000000 0.0000000 0.7355337), wk = 0.0026882 k( 53) = ( -0.0097623 0.0105326 0.7355337), wk = 0.0026882 k( 54) = ( -0.0195245 0.0210651 0.7355337), wk = 0.0026882 k( 55) = ( -0.0292867 0.0315977 0.7355337), wk = 0.0026882 k( 56) = ( -0.0390490 0.0421302 0.7355337), wk = 0.0026882 k( 57) = ( -0.0488112 0.0526627 0.7355337), wk = 0.0026882 k( 58) = ( -0.0585735 0.0631953 0.7355337), wk = 0.0026882 k( 59) = ( -0.0683357 0.0737279 0.7355337), wk = 0.0026882 k( 60) = ( -0.0780980 0.0842604 0.7355337), wk = 0.0026882 k( 61) = ( -0.0878602 0.0947930 0.7355337), wk = 0.0026882 k( 62) = ( -0.0976225 0.1053255 0.7355337), wk = 0.0026882 k( 63) = ( -0.1073847 0.1158581 0.7355337), wk = 0.0026882 k( 64) = ( -0.1171470 0.1263906 0.7355337), wk = 0.0026882 k( 65) = ( -0.1269092 0.1369232 0.7355337), wk = 0.0026882 k( 66) = ( -0.1366715 0.1474557 0.7355337), wk = 0.0026882 k( 67) = ( -0.1464337 0.1579883 0.7355337), wk = 0.0026882 k( 68) = ( -0.1561960 0.1685208 0.7355337), wk = 0.0026882 k( 69) = ( -0.1659582 0.1790534 0.7355337), wk = 0.0026882 k( 70) = ( -0.1757205 0.1895859 0.7355337), wk = 0.0026882 k( 71) = ( -0.1854827 0.2001185 0.7355337), wk = 0.0026882 k( 72) = ( -0.1952449 0.2106510 0.7355337), wk = 0.0026882 k( 73) = ( -0.2050072 0.2211836 0.7355337), wk = 0.0026882 k( 74) = ( -0.2147694 0.2317161 0.7355337), wk = 0.0026882 k( 75) = ( -0.2147694 0.2317161 0.7355337), wk = 0.0026882 k( 76) = ( -0.2215606 0.2390432 0.7255433), wk = 0.0026882 k( 77) = ( -0.2283518 0.2463703 0.7155530), wk = 0.0026882 k( 78) = ( -0.2351430 0.2536973 0.7055627), wk = 0.0026882 k( 79) = ( -0.2419342 0.2610244 0.6955724), wk = 0.0026882 k( 80) = ( -0.2487254 0.2683515 0.6855821), wk = 0.0026882 k( 81) = ( -0.2555167 0.2756786 0.6755917), wk = 0.0026882 k( 82) = ( -0.2623079 0.2830056 0.6656014), wk = 0.0026882 k( 83) = ( -0.2690991 0.2903327 0.6556111), wk = 0.0026882 k( 84) = ( -0.2758903 0.2976598 0.6456208), wk = 0.0026882 k( 85) = ( -0.2826815 0.3049868 0.6356305), wk = 0.0026882 k( 86) = ( -0.2894727 0.3123139 0.6256402), wk = 0.0026882 k( 87) = ( -0.2962639 0.3196410 0.6156498), wk = 0.0026882 k( 88) = ( -0.3030551 0.3269681 0.6056595), wk = 0.0026882 k( 89) = ( -0.3098463 0.3342951 0.5956692), wk = 0.0026882 k( 90) = ( -0.3166375 0.3416222 0.5856789), wk = 0.0026882 k( 91) = ( -0.3234287 0.3489493 0.5756886), wk = 0.0026882 k( 92) = ( -0.3302199 0.3562764 0.5656982), wk = 0.0026882 k( 93) = ( -0.3370111 0.3636034 0.5557079), wk = 0.0026882 k( 94) = ( -0.3438023 0.3709305 0.5457176), wk = 0.0026882 k( 95) = ( -0.3505935 0.3782576 0.5357273), wk = 0.0026882 k( 96) = ( -0.3573847 0.3855847 0.5257370), wk = 0.0026882 k( 97) = ( -0.3573847 0.3855847 0.5257370), wk = 0.0026882 k( 98) = ( -0.3503772 0.3780242 0.5154284), wk = 0.0026882 k( 99) = ( -0.3433696 0.3704637 0.5051198), wk = 0.0026882 k( 100) = ( -0.3363621 0.3629032 0.4948113), wk = 0.0026882 k( 101) = ( -0.3293545 0.3553427 0.4845027), wk = 0.0026882 k( 102) = ( -0.3223470 0.3477822 0.4741941), wk = 0.0026882 k( 103) = ( -0.3153395 0.3402218 0.4638856), wk = 0.0026882 k( 104) = ( -0.3083319 0.3326613 0.4535770), wk = 0.0026882 k( 105) = ( -0.3013244 0.3251008 0.4432684), wk = 0.0026882 k( 106) = ( -0.2943168 0.3175403 0.4329599), wk = 0.0026882 k( 107) = ( -0.2873093 0.3099798 0.4226513), wk = 0.0026882 k( 108) = ( -0.2803017 0.3024193 0.4123427), wk = 0.0026882 k( 109) = ( -0.2732942 0.2948589 0.4020342), wk = 0.0026882 k( 110) = ( -0.2662867 0.2872984 0.3917256), wk = 0.0026882 k( 111) = ( -0.2592791 0.2797379 0.3814170), wk = 0.0026882 k( 112) = ( -0.2522716 0.2721774 0.3711084), wk = 0.0026882 k( 113) = ( -0.2452640 0.2646169 0.3607999), wk = 0.0026882 k( 114) = ( -0.2382565 0.2570564 0.3504913), wk = 0.0026882 k( 115) = ( -0.2312489 0.2494960 0.3401827), wk = 0.0026882 k( 116) = ( -0.2242414 0.2419355 0.3298742), wk = 0.0026882 k( 117) = ( -0.2172339 0.2343750 0.3195656), wk = 0.0026882 k( 118) = ( -0.2102263 0.2268145 0.3092570), wk = 0.0026882 k( 119) = ( -0.2032188 0.2192540 0.2989485), wk = 0.0026882 k( 120) = ( -0.1962112 0.2116935 0.2886399), wk = 0.0026882 k( 121) = ( -0.1892037 0.2041331 0.2783313), wk = 0.0026882 k( 122) = ( -0.1821961 0.1965726 0.2680228), wk = 0.0026882 k( 123) = ( -0.1751886 0.1890121 0.2577142), wk = 0.0026882 k( 124) = ( -0.1681810 0.1814516 0.2474056), wk = 0.0026882 k( 125) = ( -0.1611735 0.1738911 0.2370971), wk = 0.0026882 k( 126) = ( -0.1541660 0.1663306 0.2267885), wk = 0.0026882 k( 127) = ( -0.1471584 0.1587702 0.2164799), wk = 0.0026882 k( 128) = ( -0.1401509 0.1512097 0.2061714), wk = 0.0026882 k( 129) = ( -0.1331433 0.1436492 0.1958628), wk = 0.0026882 k( 130) = ( -0.1261358 0.1360887 0.1855542), wk = 0.0026882 k( 131) = ( -0.1191282 0.1285282 0.1752457), wk = 0.0026882 k( 132) = ( -0.1121207 0.1209677 0.1649371), wk = 0.0026882 k( 133) = ( -0.1051132 0.1134073 0.1546285), wk = 0.0026882 k( 134) = ( -0.0981056 0.1058468 0.1443200), wk = 0.0026882 k( 135) = ( -0.0910981 0.0982863 0.1340114), wk = 0.0026882 k( 136) = ( -0.0840905 0.0907258 0.1237028), wk = 0.0026882 k( 137) = ( -0.0770830 0.0831653 0.1133943), wk = 0.0026882 k( 138) = ( -0.0700754 0.0756048 0.1030857), wk = 0.0026882 k( 139) = ( -0.0630679 0.0680444 0.0927771), wk = 0.0026882 k( 140) = ( -0.0560604 0.0604839 0.0824685), wk = 0.0026882 k( 141) = ( -0.0490528 0.0529234 0.0721600), wk = 0.0026882 k( 142) = ( -0.0420453 0.0453629 0.0618514), wk = 0.0026882 k( 143) = ( -0.0350377 0.0378024 0.0515428), wk = 0.0026882 k( 144) = ( -0.0280302 0.0302419 0.0412343), wk = 0.0026882 k( 145) = ( -0.0210226 0.0226815 0.0309257), wk = 0.0026882 k( 146) = ( -0.0140151 0.0151210 0.0206171), wk = 0.0026882 k( 147) = ( -0.0070075 0.0075605 0.0103086), 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 0.0098603 0.0000000), wk = 0.0026882 k( 151) = ( 0.0212766 0.0197205 0.0000000), wk = 0.0026882 k( 152) = ( 0.0319149 0.0295808 0.0000000), wk = 0.0026882 k( 153) = ( 0.0425532 0.0394410 0.0000000), wk = 0.0026882 k( 154) = ( 0.0531915 0.0493013 0.0000000), wk = 0.0026882 k( 155) = ( 0.0638298 0.0591616 0.0000000), wk = 0.0026882 k( 156) = ( 0.0744681 0.0690218 0.0000000), wk = 0.0026882 k( 157) = ( 0.0851064 0.0788821 0.0000000), wk = 0.0026882 k( 158) = ( 0.0957447 0.0887423 0.0000000), wk = 0.0026882 k( 159) = ( 0.1063830 0.0986026 0.0000000), wk = 0.0026882 k( 160) = ( 0.1170213 0.1084629 -0.0000000), wk = 0.0026882 k( 161) = ( 0.1276596 0.1183231 0.0000000), wk = 0.0026882 k( 162) = ( 0.1382979 0.1281834 0.0000000), wk = 0.0026882 k( 163) = ( 0.1489362 0.1380436 0.0000000), wk = 0.0026882 k( 164) = ( 0.1595745 0.1479039 0.0000000), wk = 0.0026882 k( 165) = ( 0.1702128 0.1577642 0.0000000), wk = 0.0026882 k( 166) = ( 0.1808511 0.1676244 0.0000000), wk = 0.0026882 k( 167) = ( 0.1914894 0.1774847 0.0000000), wk = 0.0026882 k( 168) = ( 0.2021277 0.1873449 0.0000000), wk = 0.0026882 k( 169) = ( 0.2127660 0.1972052 0.0000000), wk = 0.0026882 k( 170) = ( 0.2234043 0.2070655 0.0000000), wk = 0.0026882 k( 171) = ( 0.2340425 0.2169257 0.0000000), wk = 0.0026882 k( 172) = ( 0.2446809 0.2267860 0.0000000), wk = 0.0026882 k( 173) = ( 0.2553191 0.2366462 0.0000000), wk = 0.0026882 k( 174) = ( 0.2659574 0.2465065 0.0000000), wk = 0.0026882 k( 175) = ( 0.2765957 0.2563668 0.0000000), wk = 0.0026882 k( 176) = ( 0.2872340 0.2662270 0.0000000), wk = 0.0026882 k( 177) = ( 0.2978723 0.2760873 0.0000000), wk = 0.0026882 k( 178) = ( 0.3085106 0.2859475 0.0000000), wk = 0.0026882 k( 179) = ( 0.3191489 0.2958078 0.0000000), wk = 0.0026882 k( 180) = ( 0.3297872 0.3056681 0.0000000), wk = 0.0026882 k( 181) = ( 0.3404255 0.3155283 0.0000000), wk = 0.0026882 k( 182) = ( 0.3510638 0.3253886 -0.0000000), wk = 0.0026882 k( 183) = ( 0.3617021 0.3352489 0.0000000), wk = 0.0026882 k( 184) = ( 0.3723404 0.3451091 0.0000000), wk = 0.0026882 k( 185) = ( 0.3829787 0.3549694 0.0000000), wk = 0.0026882 k( 186) = ( 0.3936170 0.3648296 -0.0000000), wk = 0.0026882 k( 187) = ( 0.4042553 0.3746899 0.0000000), wk = 0.0026882 k( 188) = ( 0.4148936 0.3845502 0.0000000), wk = 0.0026882 k( 189) = ( 0.4255319 0.3944104 0.0000000), wk = 0.0026882 k( 190) = ( 0.4361702 0.4042707 0.0000000), wk = 0.0026882 k( 191) = ( 0.4468085 0.4141309 0.0000000), wk = 0.0026882 k( 192) = ( 0.4574468 0.4239912 0.0000000), wk = 0.0026882 k( 193) = ( 0.4680851 0.4338515 0.0000000), wk = 0.0026882 k( 194) = ( 0.4787234 0.4437117 0.0000000), wk = 0.0026882 k( 195) = ( 0.4893617 0.4535720 0.0000000), wk = 0.0026882 k( 196) = ( 0.5000000 0.4634322 0.0000000), wk = 0.0026882 k( 197) = ( 0.5000000 0.4634322 0.0000000), wk = 0.0026882 k( 198) = ( 0.4932088 0.4707593 0.0099903), wk = 0.0026882 k( 199) = ( 0.4864176 0.4780864 0.0199806), wk = 0.0026882 k( 200) = ( 0.4796264 0.4854135 0.0299710), wk = 0.0026882 k( 201) = ( 0.4728352 0.4927405 0.0399613), wk = 0.0026882 k( 202) = ( 0.4660440 0.5000676 0.0499516), wk = 0.0026882 k( 203) = ( 0.4592528 0.5073947 0.0599419), wk = 0.0026882 k( 204) = ( 0.4524616 0.5147217 0.0699322), wk = 0.0026882 k( 205) = ( 0.4456704 0.5220488 0.0799225), wk = 0.0026882 k( 206) = ( 0.4388792 0.5293759 0.0899129), wk = 0.0026882 k( 207) = ( 0.4320880 0.5367030 0.0999032), wk = 0.0026882 k( 208) = ( 0.4252968 0.5440300 0.1098935), wk = 0.0026882 k( 209) = ( 0.4185056 0.5513571 0.1198838), wk = 0.0026882 k( 210) = ( 0.4117144 0.5586842 0.1298741), wk = 0.0026882 k( 211) = ( 0.4049231 0.5660113 0.1398645), wk = 0.0026882 k( 212) = ( 0.3981319 0.5733383 0.1498548), wk = 0.0026882 k( 213) = ( 0.3913407 0.5806654 0.1598451), wk = 0.0026882 k( 214) = ( 0.3845495 0.5879925 0.1698354), wk = 0.0026882 k( 215) = ( 0.3777583 0.5953196 0.1798257), wk = 0.0026882 k( 216) = ( 0.3709671 0.6026466 0.1898161), wk = 0.0026882 k( 217) = ( 0.3641759 0.6099737 0.1998064), wk = 0.0026882 k( 218) = ( 0.3573847 0.6173008 0.2097967), wk = 0.0026882 k( 219) = ( 0.3573847 0.6173008 0.2097967), wk = 0.0026882 k( 220) = ( 0.3446210 0.6131630 0.2154385), wk = 0.0026882 k( 221) = ( 0.3318572 0.6090252 0.2210803), wk = 0.0026882 k( 222) = ( 0.3190935 0.6048874 0.2267220), wk = 0.0026882 k( 223) = ( 0.3063298 0.6007496 0.2323638), wk = 0.0026882 k( 224) = ( 0.2935660 0.5966118 0.2380056), wk = 0.0026882 k( 225) = ( 0.2808023 0.5924741 0.2436474), wk = 0.0026882 k( 226) = ( 0.2680385 0.5883363 0.2492892), wk = 0.0026882 k( 227) = ( 0.2552748 0.5841985 0.2549310), wk = 0.0026882 k( 228) = ( 0.2425111 0.5800607 0.2605728), wk = 0.0026882 k( 229) = ( 0.2297473 0.5759229 0.2662146), wk = 0.0026882 k( 230) = ( 0.2169836 0.5717851 0.2718564), wk = 0.0026882 k( 231) = ( 0.2042198 0.5676473 0.2774982), wk = 0.0026882 k( 232) = ( 0.1914561 0.5635095 0.2831400), wk = 0.0026882 k( 233) = ( 0.1786924 0.5593717 0.2887818), wk = 0.0026882 k( 234) = ( 0.1659286 0.5552340 0.2944235), wk = 0.0026882 k( 235) = ( 0.1531649 0.5510962 0.3000653), wk = 0.0026882 k( 236) = ( 0.1404011 0.5469584 0.3057071), wk = 0.0026882 k( 237) = ( 0.1276374 0.5428206 0.3113489), wk = 0.0026882 k( 238) = ( 0.1148737 0.5386828 0.3169907), wk = 0.0026882 k( 239) = ( 0.1021099 0.5345450 0.3226325), wk = 0.0026882 k( 240) = ( 0.0893462 0.5304072 0.3282743), wk = 0.0026882 k( 241) = ( 0.0765824 0.5262694 0.3339161), wk = 0.0026882 k( 242) = ( 0.0638187 0.5221316 0.3395579), wk = 0.0026882 k( 243) = ( 0.0510550 0.5179939 0.3451997), wk = 0.0026882 k( 244) = ( 0.0382912 0.5138561 0.3508415), wk = 0.0026882 k( 245) = ( 0.0255275 0.5097183 0.3564832), wk = 0.0026882 k( 246) = ( 0.0127637 0.5055805 0.3621250), wk = 0.0026882 k( 247) = ( 0.0000000 0.5014427 0.3677668), wk = 0.0026882 k( 248) = ( 0.0000000 0.5014427 0.3677668), wk = 0.0026882 k( 249) = ( 0.0069444 0.4939503 0.3779826), wk = 0.0026882 k( 250) = ( 0.0138889 0.4864579 0.3881983), wk = 0.0026882 k( 251) = ( 0.0208333 0.4789655 0.3984141), wk = 0.0026882 k( 252) = ( 0.0277778 0.4714731 0.4086298), wk = 0.0026882 k( 253) = ( 0.0347222 0.4639807 0.4188455), wk = 0.0026882 k( 254) = ( 0.0416667 0.4564883 0.4290613), wk = 0.0026882 k( 255) = ( 0.0486111 0.4489959 0.4392770), wk = 0.0026882 k( 256) = ( 0.0555556 0.4415035 0.4494928), wk = 0.0026882 k( 257) = ( 0.0625000 0.4340111 0.4597085), wk = 0.0026882 k( 258) = ( 0.0694444 0.4265187 0.4699243), wk = 0.0026882 k( 259) = ( 0.0763889 0.4190263 0.4801400), wk = 0.0026882 k( 260) = ( 0.0833333 0.4115339 0.4903558), wk = 0.0026882 k( 261) = ( 0.0902778 0.4040414 0.5005715), wk = 0.0026882 k( 262) = ( 0.0972222 0.3965490 0.5107873), wk = 0.0026882 k( 263) = ( 0.1041667 0.3890566 0.5210030), wk = 0.0026882 k( 264) = ( 0.1111111 0.3815642 0.5312187), wk = 0.0026882 k( 265) = ( 0.1180556 0.3740718 0.5414345), wk = 0.0026882 k( 266) = ( 0.1250000 0.3665794 0.5516502), wk = 0.0026882 k( 267) = ( 0.1319444 0.3590870 0.5618660), wk = 0.0026882 k( 268) = ( 0.1388889 0.3515946 0.5720817), wk = 0.0026882 k( 269) = ( 0.1458333 0.3441022 0.5822975), wk = 0.0026882 k( 270) = ( 0.1527778 0.3366098 0.5925132), wk = 0.0026882 k( 271) = ( 0.1597222 0.3291174 0.6027290), wk = 0.0026882 k( 272) = ( 0.1666667 0.3216250 0.6129447), wk = 0.0026882 k( 273) = ( 0.1736111 0.3141326 0.6231605), wk = 0.0026882 k( 274) = ( 0.1805556 0.3066402 0.6333762), wk = 0.0026882 k( 275) = ( 0.1875000 0.2991478 0.6435919), wk = 0.0026882 k( 276) = ( 0.1944444 0.2916554 0.6538077), wk = 0.0026882 k( 277) = ( 0.2013889 0.2841630 0.6640234), wk = 0.0026882 k( 278) = ( 0.2083333 0.2766706 0.6742392), wk = 0.0026882 k( 279) = ( 0.2152778 0.2691781 0.6844549), wk = 0.0026882 k( 280) = ( 0.2222222 0.2616857 0.6946707), wk = 0.0026882 k( 281) = ( 0.2291667 0.2541933 0.7048864), wk = 0.0026882 k( 282) = ( 0.2361111 0.2467009 0.7151022), wk = 0.0026882 k( 283) = ( 0.2430556 0.2392085 0.7253179), wk = 0.0026882 k( 284) = ( 0.2500000 0.2317161 0.7355337), wk = 0.0026882 k( 285) = ( 0.2500000 0.2317161 0.7355337), wk = 0.0026882 k( 286) = ( 0.2578125 0.2389572 0.7256605), wk = 0.0026882 k( 287) = ( 0.2656250 0.2461984 0.7157874), wk = 0.0026882 k( 288) = ( 0.2734375 0.2534395 0.7059143), wk = 0.0026882 k( 289) = ( 0.2812500 0.2606806 0.6960411), wk = 0.0026882 k( 290) = ( 0.2890625 0.2679218 0.6861680), wk = 0.0026882 k( 291) = ( 0.2968750 0.2751629 0.6762948), wk = 0.0026882 k( 292) = ( 0.3046875 0.2824040 0.6664217), wk = 0.0026882 k( 293) = ( 0.3125000 0.2896451 0.6565486), wk = 0.0026882 k( 294) = ( 0.3203125 0.2968863 0.6466755), wk = 0.0026882 k( 295) = ( 0.3281250 0.3041274 0.6368023), wk = 0.0026882 k( 296) = ( 0.3359375 0.3113685 0.6269292), wk = 0.0026882 k( 297) = ( 0.3437500 0.3186097 0.6170560), wk = 0.0026882 k( 298) = ( 0.3515625 0.3258508 0.6071829), wk = 0.0026882 k( 299) = ( 0.3593750 0.3330919 0.5973098), wk = 0.0026882 k( 300) = ( 0.3671875 0.3403330 0.5874366), wk = 0.0026882 k( 301) = ( 0.3750000 0.3475742 0.5775635), wk = 0.0026882 k( 302) = ( 0.3828125 0.3548153 0.5676904), wk = 0.0026882 k( 303) = ( 0.3906250 0.3620564 0.5578172), wk = 0.0026882 k( 304) = ( 0.3984375 0.3692976 0.5479441), wk = 0.0026882 k( 305) = ( 0.4062500 0.3765387 0.5380710), wk = 0.0026882 k( 306) = ( 0.4140625 0.3837798 0.5281978), wk = 0.0026882 k( 307) = ( 0.4218750 0.3910209 0.5183247), wk = 0.0026882 k( 308) = ( 0.4296875 0.3982621 0.5084516), wk = 0.0026882 k( 309) = ( 0.4375000 0.4055032 0.4985784), wk = 0.0026882 k( 310) = ( 0.4453125 0.4127443 0.4887053), wk = 0.0026882 k( 311) = ( 0.4531250 0.4199855 0.4788322), wk = 0.0026882 k( 312) = ( 0.4609375 0.4272266 0.4689590), wk = 0.0026882 k( 313) = ( 0.4687500 0.4344677 0.4590859), wk = 0.0026882 k( 314) = ( 0.4765625 0.4417088 0.4492128), wk = 0.0026882 k( 315) = ( 0.4843750 0.4489500 0.4393396), wk = 0.0026882 k( 316) = ( 0.4921875 0.4561911 0.4294665), wk = 0.0026882 k( 317) = ( 0.5000000 0.4634322 0.4195934), wk = 0.0026882 k( 318) = ( 0.5000000 0.4634322 0.4195934), wk = 0.0026882 k( 319) = ( 0.5000000 0.4634322 0.4051246), wk = 0.0026882 k( 320) = ( 0.5000000 0.4634322 0.3906559), wk = 0.0026882 k( 321) = ( 0.5000000 0.4634322 0.3761872), wk = 0.0026882 k( 322) = ( 0.5000000 0.4634322 0.3617184), wk = 0.0026882 k( 323) = ( 0.5000000 0.4634322 0.3472497), wk = 0.0026882 k( 324) = ( 0.5000000 0.4634322 0.3327809), wk = 0.0026882 k( 325) = ( 0.5000000 0.4634322 0.3183122), wk = 0.0026882 k( 326) = ( 0.5000000 0.4634322 0.3038435), wk = 0.0026882 k( 327) = ( 0.5000000 0.4634322 0.2893747), wk = 0.0026882 k( 328) = ( 0.5000000 0.4634322 0.2749060), wk = 0.0026882 k( 329) = ( 0.5000000 0.4634322 0.2604373), wk = 0.0026882 k( 330) = ( 0.5000000 0.4634322 0.2459685), wk = 0.0026882 k( 331) = ( 0.5000000 0.4634322 0.2314998), wk = 0.0026882 k( 332) = ( 0.5000000 0.4634322 0.2170310), wk = 0.0026882 k( 333) = ( 0.5000000 0.4634322 0.2025623), wk = 0.0026882 k( 334) = ( 0.5000000 0.4634322 0.1880936), wk = 0.0026882 k( 335) = ( 0.5000000 0.4634322 0.1736248), wk = 0.0026882 k( 336) = ( 0.5000000 0.4634322 0.1591561), wk = 0.0026882 k( 337) = ( 0.5000000 0.4634322 0.1446874), wk = 0.0026882 k( 338) = ( 0.5000000 0.4634322 0.1302186), wk = 0.0026882 k( 339) = ( 0.5000000 0.4634322 0.1157499), wk = 0.0026882 k( 340) = ( 0.5000000 0.4634322 0.1012812), wk = 0.0026882 k( 341) = ( 0.5000000 0.4634322 0.0868124), wk = 0.0026882 k( 342) = ( 0.5000000 0.4634322 0.0723437), wk = 0.0026882 k( 343) = ( 0.5000000 0.4634322 0.0578750), wk = 0.0026882 k( 344) = ( 0.5000000 0.4634322 0.0434062), wk = 0.0026882 k( 345) = ( 0.5000000 0.4634322 0.0289375), wk = 0.0026882 k( 346) = ( 0.5000000 0.4634322 0.0144687), wk = 0.0026882 k( 347) = ( 0.5000000 0.4634322 0.0000000), wk = 0.0026882 k( 348) = ( 0.0000000 0.0000000 0.7355337), wk = 0.0026882 k( 349) = ( 0.0104167 0.0096548 0.7355337), wk = 0.0026882 k( 350) = ( 0.0208333 0.0193097 0.7355337), wk = 0.0026882 k( 351) = ( 0.0312500 0.0289645 0.7355337), wk = 0.0026882 k( 352) = ( 0.0416667 0.0386194 0.7355337), wk = 0.0026882 k( 353) = ( 0.0520833 0.0482742 0.7355337), wk = 0.0026882 k( 354) = ( 0.0625000 0.0579290 0.7355337), wk = 0.0026882 k( 355) = ( 0.0729167 0.0675839 0.7355337), wk = 0.0026882 k( 356) = ( 0.0833333 0.0772387 0.7355337), wk = 0.0026882 k( 357) = ( 0.0937500 0.0868935 0.7355337), wk = 0.0026882 k( 358) = ( 0.1041667 0.0965484 0.7355337), wk = 0.0026882 k( 359) = ( 0.1145833 0.1062032 0.7355337), wk = 0.0026882 k( 360) = ( 0.1250000 0.1158581 0.7355337), wk = 0.0026882 k( 361) = ( 0.1354167 0.1255129 0.7355337), wk = 0.0026882 k( 362) = ( 0.1458333 0.1351677 0.7355337), wk = 0.0026882 k( 363) = ( 0.1562500 0.1448226 0.7355337), wk = 0.0026882 k( 364) = ( 0.1666667 0.1544774 0.7355337), wk = 0.0026882 k( 365) = ( 0.1770833 0.1641322 0.7355337), wk = 0.0026882 k( 366) = ( 0.1875000 0.1737871 0.7355337), wk = 0.0026882 k( 367) = ( 0.1979167 0.1834419 0.7355337), wk = 0.0026882 k( 368) = ( 0.2083333 0.1930968 0.7355337), wk = 0.0026882 k( 369) = ( 0.2187500 0.2027516 0.7355337), wk = 0.0026882 k( 370) = ( 0.2291667 0.2124064 0.7355337), wk = 0.0026882 k( 371) = ( 0.2395833 0.2220613 0.7355337), wk = 0.0026882 k( 372) = ( 0.2500000 0.2317161 0.7355337), 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) = ( -0.0097623 0.0097623 0.5000000), wk = 0.0026882 k( 54) = ( -0.0195245 0.0195245 0.5000000), wk = 0.0026882 k( 55) = ( -0.0292867 0.0292867 0.5000000), wk = 0.0026882 k( 56) = ( -0.0390490 0.0390490 0.5000000), wk = 0.0026882 k( 57) = ( -0.0488112 0.0488112 0.5000000), wk = 0.0026882 k( 58) = ( -0.0585735 0.0585735 0.5000000), wk = 0.0026882 k( 59) = ( -0.0683357 0.0683357 0.5000000), wk = 0.0026882 k( 60) = ( -0.0780980 0.0780980 0.5000000), wk = 0.0026882 k( 61) = ( -0.0878602 0.0878602 0.5000000), wk = 0.0026882 k( 62) = ( -0.0976225 0.0976225 0.5000000), wk = 0.0026882 k( 63) = ( -0.1073847 0.1073847 0.5000000), wk = 0.0026882 k( 64) = ( -0.1171470 0.1171470 0.5000000), wk = 0.0026882 k( 65) = ( -0.1269092 0.1269092 0.5000000), wk = 0.0026882 k( 66) = ( -0.1366715 0.1366715 0.5000000), wk = 0.0026882 k( 67) = ( -0.1464337 0.1464337 0.5000000), wk = 0.0026882 k( 68) = ( -0.1561960 0.1561960 0.5000000), wk = 0.0026882 k( 69) = ( -0.1659582 0.1659582 0.5000000), wk = 0.0026882 k( 70) = ( -0.1757205 0.1757204 0.5000000), wk = 0.0026882 k( 71) = ( -0.1854827 0.1854827 0.5000000), wk = 0.0026882 k( 72) = ( -0.1952449 0.1952449 0.5000000), wk = 0.0026882 k( 73) = ( -0.2050072 0.2050072 0.5000000), wk = 0.0026882 k( 74) = ( -0.2147694 0.2147694 0.5000000), wk = 0.0026882 k( 75) = ( -0.2147694 0.2147694 0.5000000), wk = 0.0026882 k( 76) = ( -0.2215606 0.2215606 0.4932088), wk = 0.0026882 k( 77) = ( -0.2283518 0.2283518 0.4864176), wk = 0.0026882 k( 78) = ( -0.2351430 0.2351430 0.4796264), wk = 0.0026882 k( 79) = ( -0.2419342 0.2419343 0.4728352), wk = 0.0026882 k( 80) = ( -0.2487254 0.2487255 0.4660440), wk = 0.0026882 k( 81) = ( -0.2555167 0.2555167 0.4592528), wk = 0.0026882 k( 82) = ( -0.2623079 0.2623079 0.4524616), wk = 0.0026882 k( 83) = ( -0.2690991 0.2690991 0.4456704), wk = 0.0026882 k( 84) = ( -0.2758903 0.2758903 0.4388792), wk = 0.0026882 k( 85) = ( -0.2826815 0.2826815 0.4320880), wk = 0.0026882 k( 86) = ( -0.2894727 0.2894727 0.4252968), wk = 0.0026882 k( 87) = ( -0.2962639 0.2962639 0.4185056), wk = 0.0026882 k( 88) = ( -0.3030551 0.3030551 0.4117144), wk = 0.0026882 k( 89) = ( -0.3098463 0.3098463 0.4049231), wk = 0.0026882 k( 90) = ( -0.3166375 0.3166375 0.3981319), wk = 0.0026882 k( 91) = ( -0.3234287 0.3234287 0.3913407), wk = 0.0026882 k( 92) = ( -0.3302199 0.3302199 0.3845495), wk = 0.0026882 k( 93) = ( -0.3370111 0.3370111 0.3777583), wk = 0.0026882 k( 94) = ( -0.3438023 0.3438023 0.3709671), wk = 0.0026882 k( 95) = ( -0.3505935 0.3505935 0.3641759), wk = 0.0026882 k( 96) = ( -0.3573847 0.3573847 0.3573847), wk = 0.0026882 k( 97) = ( -0.3573847 0.3573847 0.3573847), wk = 0.0026882 k( 98) = ( -0.3503772 0.3503772 0.3503772), wk = 0.0026882 k( 99) = ( -0.3433696 0.3433696 0.3433696), wk = 0.0026882 k( 100) = ( -0.3363621 0.3363621 0.3363621), wk = 0.0026882 k( 101) = ( -0.3293545 0.3293545 0.3293545), wk = 0.0026882 k( 102) = ( -0.3223470 0.3223470 0.3223470), wk = 0.0026882 k( 103) = ( -0.3153395 0.3153395 0.3153395), wk = 0.0026882 k( 104) = ( -0.3083319 0.3083319 0.3083319), wk = 0.0026882 k( 105) = ( -0.3013244 0.3013244 0.3013244), wk = 0.0026882 k( 106) = ( -0.2943168 0.2943168 0.2943168), wk = 0.0026882 k( 107) = ( -0.2873093 0.2873093 0.2873093), wk = 0.0026882 k( 108) = ( -0.2803017 0.2803017 0.2803017), wk = 0.0026882 k( 109) = ( -0.2732942 0.2732942 0.2732942), wk = 0.0026882 k( 110) = ( -0.2662867 0.2662867 0.2662866), wk = 0.0026882 k( 111) = ( -0.2592791 0.2592791 0.2592791), wk = 0.0026882 k( 112) = ( -0.2522716 0.2522716 0.2522716), wk = 0.0026882 k( 113) = ( -0.2452640 0.2452640 0.2452640), wk = 0.0026882 k( 114) = ( -0.2382565 0.2382565 0.2382565), wk = 0.0026882 k( 115) = ( -0.2312489 0.2312489 0.2312489), wk = 0.0026882 k( 116) = ( -0.2242414 0.2242414 0.2242414), wk = 0.0026882 k( 117) = ( -0.2172339 0.2172339 0.2172338), wk = 0.0026882 k( 118) = ( -0.2102263 0.2102263 0.2102263), wk = 0.0026882 k( 119) = ( -0.2032188 0.2032188 0.2032188), wk = 0.0026882 k( 120) = ( -0.1962112 0.1962112 0.1962112), wk = 0.0026882 k( 121) = ( -0.1892037 0.1892037 0.1892037), wk = 0.0026882 k( 122) = ( -0.1821961 0.1821961 0.1821961), wk = 0.0026882 k( 123) = ( -0.1751886 0.1751886 0.1751886), wk = 0.0026882 k( 124) = ( -0.1681810 0.1681810 0.1681810), wk = 0.0026882 k( 125) = ( -0.1611735 0.1611735 0.1611735), wk = 0.0026882 k( 126) = ( -0.1541660 0.1541660 0.1541660), wk = 0.0026882 k( 127) = ( -0.1471584 0.1471584 0.1471584), wk = 0.0026882 k( 128) = ( -0.1401509 0.1401509 0.1401509), wk = 0.0026882 k( 129) = ( -0.1331433 0.1331433 0.1331433), wk = 0.0026882 k( 130) = ( -0.1261358 0.1261358 0.1261358), wk = 0.0026882 k( 131) = ( -0.1191282 0.1191282 0.1191282), wk = 0.0026882 k( 132) = ( -0.1121207 0.1121207 0.1121207), wk = 0.0026882 k( 133) = ( -0.1051132 0.1051132 0.1051131), wk = 0.0026882 k( 134) = ( -0.0981056 0.0981056 0.0981056), wk = 0.0026882 k( 135) = ( -0.0910981 0.0910981 0.0910981), wk = 0.0026882 k( 136) = ( -0.0840905 0.0840905 0.0840905), wk = 0.0026882 k( 137) = ( -0.0770830 0.0770830 0.0770830), wk = 0.0026882 k( 138) = ( -0.0700754 0.0700754 0.0700754), wk = 0.0026882 k( 139) = ( -0.0630679 0.0630679 0.0630679), wk = 0.0026882 k( 140) = ( -0.0560604 0.0560604 0.0560604), wk = 0.0026882 k( 141) = ( -0.0490528 0.0490528 0.0490528), wk = 0.0026882 k( 142) = ( -0.0420453 0.0420453 0.0420453), wk = 0.0026882 k( 143) = ( -0.0350377 0.0350377 0.0350377), wk = 0.0026882 k( 144) = ( -0.0280302 0.0280302 0.0280302), wk = 0.0026882 k( 145) = ( -0.0210226 0.0210226 0.0210226), wk = 0.0026882 k( 146) = ( -0.0140151 0.0140151 0.0140151), wk = 0.0026882 k( 147) = ( -0.0070075 0.0070075 0.0070075), 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 -0.2340425), wk = 0.0026882 k( 172) = ( 0.2446809 0.2446809 -0.2446809), 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) = ( 0.4932088 0.5067912 -0.4932088), wk = 0.0026882 k( 199) = ( 0.4864176 0.5135824 -0.4864176), wk = 0.0026882 k( 200) = ( 0.4796264 0.5203736 -0.4796264), wk = 0.0026882 k( 201) = ( 0.4728352 0.5271648 -0.4728352), wk = 0.0026882 k( 202) = ( 0.4660440 0.5339560 -0.4660440), wk = 0.0026882 k( 203) = ( 0.4592528 0.5407472 -0.4592528), wk = 0.0026882 k( 204) = ( 0.4524616 0.5475384 -0.4524616), wk = 0.0026882 k( 205) = ( 0.4456704 0.5543296 -0.4456704), wk = 0.0026882 k( 206) = ( 0.4388792 0.5611208 -0.4388792), wk = 0.0026882 k( 207) = ( 0.4320880 0.5679120 -0.4320880), wk = 0.0026882 k( 208) = ( 0.4252968 0.5747032 -0.4252968), wk = 0.0026882 k( 209) = ( 0.4185056 0.5814945 -0.4185056), wk = 0.0026882 k( 210) = ( 0.4117144 0.5882856 -0.4117144), wk = 0.0026882 k( 211) = ( 0.4049231 0.5950769 -0.4049231), wk = 0.0026882 k( 212) = ( 0.3981319 0.6018681 -0.3981319), wk = 0.0026882 k( 213) = ( 0.3913407 0.6086593 -0.3913407), wk = 0.0026882 k( 214) = ( 0.3845495 0.6154505 -0.3845495), wk = 0.0026882 k( 215) = ( 0.3777583 0.6222417 -0.3777583), wk = 0.0026882 k( 216) = ( 0.3709671 0.6290329 -0.3709671), wk = 0.0026882 k( 217) = ( 0.3641759 0.6358241 -0.3641759), wk = 0.0026882 k( 218) = ( 0.3573847 0.6426153 -0.3573847), wk = 0.0026882 k( 219) = ( 0.3573847 0.6426153 -0.3573847), wk = 0.0026882 k( 220) = ( 0.3446210 0.6375219 -0.3446210), wk = 0.0026882 k( 221) = ( 0.3318572 0.6324285 -0.3318572), wk = 0.0026882 k( 222) = ( 0.3190935 0.6273351 -0.3190935), wk = 0.0026882 k( 223) = ( 0.3063298 0.6222417 -0.3063298), wk = 0.0026882 k( 224) = ( 0.2935660 0.6171483 -0.2935660), wk = 0.0026882 k( 225) = ( 0.2808023 0.6120549 -0.2808023), wk = 0.0026882 k( 226) = ( 0.2680385 0.6069615 -0.2680385), wk = 0.0026882 k( 227) = ( 0.2552748 0.6018681 -0.2552748), wk = 0.0026882 k( 228) = ( 0.2425111 0.5967747 -0.2425111), wk = 0.0026882 k( 229) = ( 0.2297473 0.5916813 -0.2297473), wk = 0.0026882 k( 230) = ( 0.2169836 0.5865879 -0.2169836), wk = 0.0026882 k( 231) = ( 0.2042198 0.5814945 -0.2042198), wk = 0.0026882 k( 232) = ( 0.1914561 0.5764010 -0.1914561), wk = 0.0026882 k( 233) = ( 0.1786924 0.5713076 -0.1786924), wk = 0.0026882 k( 234) = ( 0.1659286 0.5662142 -0.1659286), wk = 0.0026882 k( 235) = ( 0.1531649 0.5611208 -0.1531649), wk = 0.0026882 k( 236) = ( 0.1404011 0.5560274 -0.1404011), wk = 0.0026882 k( 237) = ( 0.1276374 0.5509340 -0.1276374), wk = 0.0026882 k( 238) = ( 0.1148737 0.5458406 -0.1148737), wk = 0.0026882 k( 239) = ( 0.1021099 0.5407472 -0.1021099), wk = 0.0026882 k( 240) = ( 0.0893462 0.5356538 -0.0893462), wk = 0.0026882 k( 241) = ( 0.0765824 0.5305604 -0.0765824), wk = 0.0026882 k( 242) = ( 0.0638187 0.5254670 -0.0638187), wk = 0.0026882 k( 243) = ( 0.0510550 0.5203736 -0.0510550), wk = 0.0026882 k( 244) = ( 0.0382912 0.5152802 -0.0382912), wk = 0.0026882 k( 245) = ( 0.0255275 0.5101868 -0.0255275), wk = 0.0026882 k( 246) = ( 0.0127637 0.5050934 -0.0127637), 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 0.2354760), wk = 0.0026882 k( 287) = ( 0.2656250 0.2656250 0.2209519), wk = 0.0026882 k( 288) = ( 0.2734375 0.2734375 0.2064279), wk = 0.0026882 k( 289) = ( 0.2812500 0.2812500 0.1919038), wk = 0.0026882 k( 290) = ( 0.2890625 0.2890625 0.1773798), wk = 0.0026882 k( 291) = ( 0.2968750 0.2968750 0.1628557), wk = 0.0026882 k( 292) = ( 0.3046875 0.3046875 0.1483317), wk = 0.0026882 k( 293) = ( 0.3125000 0.3125000 0.1338076), wk = 0.0026882 k( 294) = ( 0.3203125 0.3203125 0.1192836), wk = 0.0026882 k( 295) = ( 0.3281250 0.3281250 0.1047595), wk = 0.0026882 k( 296) = ( 0.3359375 0.3359375 0.0902355), wk = 0.0026882 k( 297) = ( 0.3437500 0.3437500 0.0757115), wk = 0.0026882 k( 298) = ( 0.3515625 0.3515625 0.0611874), wk = 0.0026882 k( 299) = ( 0.3593750 0.3593750 0.0466634), wk = 0.0026882 k( 300) = ( 0.3671875 0.3671875 0.0321393), wk = 0.0026882 k( 301) = ( 0.3750000 0.3750000 0.0176153), wk = 0.0026882 k( 302) = ( 0.3828125 0.3828125 0.0030912), wk = 0.0026882 k( 303) = ( 0.3906250 0.3906250 -0.0114328), wk = 0.0026882 k( 304) = ( 0.3984375 0.3984375 -0.0259568), wk = 0.0026882 k( 305) = ( 0.4062500 0.4062500 -0.0404809), wk = 0.0026882 k( 306) = ( 0.4140625 0.4140625 -0.0550049), wk = 0.0026882 k( 307) = ( 0.4218750 0.4218750 -0.0695290), wk = 0.0026882 k( 308) = ( 0.4296875 0.4296875 -0.0840530), wk = 0.0026882 k( 309) = ( 0.4375000 0.4375000 -0.0985771), wk = 0.0026882 k( 310) = ( 0.4453125 0.4453125 -0.1131011), wk = 0.0026882 k( 311) = ( 0.4531250 0.4531250 -0.1276252), wk = 0.0026882 k( 312) = ( 0.4609375 0.4609375 -0.1421492), wk = 0.0026882 k( 313) = ( 0.4687500 0.4687500 -0.1566732), wk = 0.0026882 k( 314) = ( 0.4765625 0.4765625 -0.1711973), wk = 0.0026882 k( 315) = ( 0.4843750 0.4843750 -0.1857213), wk = 0.0026882 k( 316) = ( 0.4921875 0.4921875 -0.2002454), wk = 0.0026882 k( 317) = ( 0.5000000 0.5000000 -0.2147694), wk = 0.0026882 k( 318) = ( 0.5000000 0.5000000 -0.2147694), wk = 0.0026882 k( 319) = ( 0.5000000 0.5000000 -0.2246050), wk = 0.0026882 k( 320) = ( 0.5000000 0.5000000 -0.2344405), wk = 0.0026882 k( 321) = ( 0.5000000 0.5000000 -0.2442760), wk = 0.0026882 k( 322) = ( 0.5000000 0.5000000 -0.2541116), wk = 0.0026882 k( 323) = ( 0.5000000 0.5000000 -0.2639471), wk = 0.0026882 k( 324) = ( 0.5000000 0.5000000 -0.2737827), wk = 0.0026882 k( 325) = ( 0.5000000 0.5000000 -0.2836182), wk = 0.0026882 k( 326) = ( 0.5000000 0.5000000 -0.2934537), wk = 0.0026882 k( 327) = ( 0.5000000 0.5000000 -0.3032893), wk = 0.0026882 k( 328) = ( 0.5000000 0.5000000 -0.3131248), wk = 0.0026882 k( 329) = ( 0.5000000 0.5000000 -0.3229603), wk = 0.0026882 k( 330) = ( 0.5000000 0.5000000 -0.3327959), wk = 0.0026882 k( 331) = ( 0.5000000 0.5000000 -0.3426314), wk = 0.0026882 k( 332) = ( 0.5000000 0.5000000 -0.3524669), wk = 0.0026882 k( 333) = ( 0.5000000 0.5000000 -0.3623025), wk = 0.0026882 k( 334) = ( 0.5000000 0.5000000 -0.3721380), wk = 0.0026882 k( 335) = ( 0.5000000 0.5000000 -0.3819736), wk = 0.0026882 k( 336) = ( 0.5000000 0.5000000 -0.3918091), wk = 0.0026882 k( 337) = ( 0.5000000 0.5000000 -0.4016446), wk = 0.0026882 k( 338) = ( 0.5000000 0.5000000 -0.4114802), wk = 0.0026882 k( 339) = ( 0.5000000 0.5000000 -0.4213157), wk = 0.0026882 k( 340) = ( 0.5000000 0.5000000 -0.4311512), wk = 0.0026882 k( 341) = ( 0.5000000 0.5000000 -0.4409868), wk = 0.0026882 k( 342) = ( 0.5000000 0.5000000 -0.4508223), wk = 0.0026882 k( 343) = ( 0.5000000 0.5000000 -0.4606578), wk = 0.0026882 k( 344) = ( 0.5000000 0.5000000 -0.4704934), wk = 0.0026882 k( 345) = ( 0.5000000 0.5000000 -0.4803289), wk = 0.0026882 k( 346) = ( 0.5000000 0.5000000 -0.4901645), 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: 45377 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19925 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 110, 40) NL pseudopotentials 0.07 Mb ( 55, 84) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 945) G-vector shells 0.00 Mb ( 452) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 110, 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 40.5 secs Computing kpt #: 2 total cpu time spent up to now is 41.7 secs Computing kpt #: 3 total cpu time spent up to now is 42.8 secs Computing kpt #: 4 total cpu time spent up to now is 43.9 secs Computing kpt #: 5 total cpu time spent up to now is 45.0 secs Computing kpt #: 6 total cpu time spent up to now is 46.1 secs Computing kpt #: 7 total cpu time spent up to now is 47.2 secs Computing kpt #: 8 total cpu time spent up to now is 48.3 secs Computing kpt #: 9 total cpu time spent up to now is 49.3 secs Computing kpt #: 10 total cpu time spent up to now is 50.4 secs Computing kpt #: 11 total cpu time spent up to now is 51.6 secs Computing kpt #: 12 total cpu time spent up to now is 52.8 secs Computing kpt #: 13 total cpu time spent up to now is 53.9 secs Computing kpt #: 14 total cpu time spent up to now is 55.0 secs Computing kpt #: 15 total cpu time spent up to now is 56.1 secs Computing kpt #: 16 total cpu time spent up to now is 57.2 secs Computing kpt #: 17 total cpu time spent up to now is 58.3 secs Computing kpt #: 18 total cpu time spent up to now is 59.4 secs Computing kpt #: 19 total cpu time spent up to now is 60.5 secs Computing kpt #: 20 total cpu time spent up to now is 61.6 secs Computing kpt #: 21 total cpu time spent up to now is 62.7 secs Computing kpt #: 22 total cpu time spent up to now is 63.8 secs Computing kpt #: 23 total cpu time spent up to now is 64.8 secs Computing kpt #: 24 total cpu time spent up to now is 65.8 secs Computing kpt #: 25 total cpu time spent up to now is 66.7 secs Computing kpt #: 26 total cpu time spent up to now is 67.8 secs Computing kpt #: 27 total cpu time spent up to now is 69.1 secs Computing kpt #: 28 total cpu time spent up to now is 70.9 secs Computing kpt #: 29 total cpu time spent up to now is 72.4 secs Computing kpt #: 30 total cpu time spent up to now is 73.9 secs Computing kpt #: 31 total cpu time spent up to now is 75.3 secs Computing kpt #: 32 total cpu time spent up to now is 76.5 secs Computing kpt #: 33 total cpu time spent up to now is 77.5 secs Computing kpt #: 34 total cpu time spent up to now is 78.5 secs Computing kpt #: 35 total cpu time spent up to now is 79.4 secs Computing kpt #: 36 total cpu time spent up to now is 80.3 secs Computing kpt #: 37 total cpu time spent up to now is 81.2 secs Computing kpt #: 38 total cpu time spent up to now is 82.1 secs Computing kpt #: 39 total cpu time spent up to now is 83.1 secs Computing kpt #: 40 total cpu time spent up to now is 84.1 secs Computing kpt #: 41 total cpu time spent up to now is 85.0 secs Computing kpt #: 42 total cpu time spent up to now is 85.9 secs Computing kpt #: 43 total cpu time spent up to now is 86.9 secs Computing kpt #: 44 total cpu time spent up to now is 88.7 secs Computing kpt #: 45 total cpu time spent up to now is 89.9 secs Computing kpt #: 46 total cpu time spent up to now is 91.6 secs Computing kpt #: 47 total cpu time spent up to now is 93.2 secs Computing kpt #: 48 total cpu time spent up to now is 94.1 secs Computing kpt #: 49 total cpu time spent up to now is 95.1 secs Computing kpt #: 50 total cpu time spent up to now is 96.0 secs Computing kpt #: 51 total cpu time spent up to now is 97.0 secs Computing kpt #: 52 total cpu 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Computing kpt #: 144 total cpu time spent up to now is 191.8 secs Computing kpt #: 145 total cpu time spent up to now is 192.9 secs Computing kpt #: 146 total cpu time spent up to now is 194.0 secs Computing kpt #: 147 total cpu time spent up to now is 195.1 secs Computing kpt #: 148 total cpu time spent up to now is 196.1 secs Computing kpt #: 149 total cpu time spent up to now is 197.2 secs Computing kpt #: 150 total cpu time spent up to now is 198.2 secs Computing kpt #: 151 total cpu time spent up to now is 199.2 secs Computing kpt #: 152 total cpu time spent up to now is 200.2 secs Computing kpt #: 153 total cpu time spent up to now is 201.4 secs Computing kpt #: 154 total cpu time spent up to now is 202.6 secs Computing kpt #: 155 total cpu time spent up to now is 203.7 secs Computing kpt #: 156 total cpu time spent up to now is 204.7 secs Computing kpt #: 157 total cpu time spent up to now is 205.7 secs Computing kpt #: 158 total cpu time spent up to now is 206.8 secs Computing kpt #: 159 total cpu time spent up to now is 207.8 secs Computing kpt #: 160 total cpu time spent up to now is 209.0 secs Computing kpt #: 161 total cpu time spent up to now is 209.9 secs Computing kpt #: 162 total cpu time spent up to now is 210.9 secs Computing kpt #: 163 total cpu time spent up to now is 212.0 secs Computing kpt #: 164 total cpu time spent up to now is 213.0 secs Computing kpt #: 165 total cpu time spent up to now is 214.0 secs Computing kpt #: 166 total cpu time spent up to now is 215.0 secs Computing kpt #: 167 total cpu time spent up to now is 215.9 secs Computing kpt #: 168 total cpu time spent up to now is 216.8 secs Computing kpt #: 169 total cpu time spent up to now is 217.7 secs Computing kpt #: 170 total cpu time spent up to now is 218.8 secs Computing kpt #: 171 total cpu time spent up to now is 219.9 secs Computing kpt #: 172 total cpu time spent up to now is 220.8 secs Computing kpt #: 173 total cpu time spent up to now is 221.7 secs Computing kpt #: 174 total cpu time spent up to now is 222.5 secs Computing kpt #: 175 total cpu time spent up to now is 223.4 secs Computing kpt #: 176 total cpu time spent up to now is 224.2 secs Computing kpt #: 177 total cpu time spent up to now is 225.2 secs Computing kpt #: 178 total cpu time spent up to now is 226.1 secs Computing kpt #: 179 total cpu time spent up to now is 227.0 secs Computing kpt #: 180 total cpu time spent up to now is 227.8 secs Computing kpt #: 181 total cpu time spent up to now is 228.6 secs Computing kpt #: 182 total cpu time spent up to now is 229.3 secs Computing kpt #: 183 total cpu time spent up to now is 230.3 secs Computing kpt #: 184 total cpu time spent up to now is 231.1 secs Computing kpt #: 185 total cpu time spent up to now is 231.9 secs Computing kpt #: 186 total cpu time spent up to now is 232.9 secs Computing kpt #: 187 total cpu time spent up to now is 233.9 secs Computing kpt #: 188 total cpu time spent up to now is 234.9 secs Computing kpt #: 189 total cpu 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up to now is 247.9 secs Computing kpt #: 205 total cpu time spent up to now is 248.8 secs Computing kpt #: 206 total cpu time spent up to now is 249.7 secs Computing kpt #: 207 total cpu time spent up to now is 250.5 secs Computing kpt #: 208 total cpu time spent up to now is 251.3 secs Computing kpt #: 209 total cpu time spent up to now is 252.0 secs Computing kpt #: 210 total cpu time spent up to now is 252.9 secs Computing kpt #: 211 total cpu time spent up to now is 253.8 secs Computing kpt #: 212 total cpu time spent up to now is 254.7 secs Computing kpt #: 213 total cpu time spent up to now is 255.6 secs Computing kpt #: 214 total cpu time spent up to now is 256.5 secs Computing kpt #: 215 total cpu time spent up to now is 257.5 secs Computing kpt #: 216 total cpu time spent up to now is 258.4 secs Computing kpt #: 217 total cpu time spent up to now is 259.3 secs Computing kpt #: 218 total cpu time spent up to now is 260.2 secs Computing kpt #: 219 total cpu time spent up to now is 261.1 secs Computing kpt #: 220 total cpu time spent up to now is 262.0 secs Computing kpt #: 221 total cpu time spent up to now is 263.0 secs Computing kpt #: 222 total cpu time spent up to now is 263.9 secs Computing kpt #: 223 total cpu time spent up to now is 264.8 secs Computing kpt #: 224 total cpu time spent up to now is 265.8 secs Computing kpt #: 225 total cpu time spent up to now is 266.7 secs Computing kpt #: 226 total cpu time spent up to now is 267.7 secs Computing kpt #: 227 total cpu time spent up to now is 268.6 secs Computing kpt #: 228 total cpu time spent up to now is 269.5 secs Computing kpt #: 229 total cpu time spent up to now is 270.5 secs Computing kpt #: 230 total cpu time spent up to now is 271.4 secs Computing kpt #: 231 total cpu time spent up to now is 272.3 secs Computing kpt #: 232 total cpu time spent up to now is 273.3 secs Computing kpt #: 233 total cpu time spent up to now is 274.3 secs Computing kpt #: 234 total cpu time spent up to now is 275.3 secs Computing kpt #: 235 total cpu time spent up to now is 276.2 secs Computing kpt #: 236 total cpu time spent up to now is 277.2 secs Computing kpt #: 237 total cpu time spent up to now is 278.2 secs Computing kpt #: 238 total cpu time spent up to now is 279.3 secs Computing kpt #: 239 total cpu time spent up to now is 280.3 secs Computing kpt #: 240 total cpu time spent up to now is 281.4 secs Computing kpt #: 241 total cpu time spent up to now is 282.3 secs Computing kpt #: 242 total cpu time spent up to now is 283.3 secs Computing kpt #: 243 total cpu time spent up to now is 284.2 secs Computing kpt #: 244 total cpu time spent up to now is 285.2 secs Computing kpt #: 245 total cpu time spent up to now is 286.2 secs Computing kpt #: 246 total cpu time spent up to now is 287.2 secs Computing kpt #: 247 total cpu time spent up to now is 288.1 secs Computing kpt #: 248 total cpu time spent up to now is 289.0 secs Computing kpt #: 249 total cpu time spent up to now is 289.9 secs Computing kpt #: 250 total cpu time spent up to now is 291.0 secs Computing kpt #: 251 total cpu time spent up to now is 291.9 secs Computing kpt #: 252 total cpu time spent up to now is 292.9 secs Computing kpt #: 253 total cpu time spent up to now is 293.9 secs Computing kpt #: 254 total cpu time spent up to now is 294.9 secs Computing kpt #: 255 total cpu time spent up to now is 295.9 secs Computing kpt #: 256 total cpu time spent up to now is 296.8 secs Computing kpt #: 257 total cpu time spent up to now is 297.8 secs Computing kpt #: 258 total cpu time spent up to now is 298.8 secs Computing kpt #: 259 total cpu time spent up to now is 299.8 secs Computing kpt #: 260 total cpu time spent up to now is 300.8 secs Computing kpt #: 261 total cpu time spent up to now is 301.7 secs Computing kpt #: 262 total cpu time spent up to now is 302.7 secs Computing kpt #: 263 total cpu time spent up to now is 303.7 secs Computing kpt #: 264 total cpu time spent up to now is 304.7 secs Computing kpt #: 265 total cpu time spent up to now is 305.6 secs Computing kpt #: 266 total cpu time spent up to now is 306.5 secs Computing kpt #: 267 total cpu time spent up to now is 307.4 secs Computing kpt #: 268 total cpu time spent up to now is 308.3 secs Computing kpt #: 269 total cpu time spent up to now is 309.3 secs Computing kpt #: 270 total cpu time spent up to now is 310.3 secs Computing kpt #: 271 total cpu time spent up to now is 311.2 secs Computing kpt #: 272 total cpu time spent up to now is 312.1 secs Computing kpt #: 273 total cpu time spent up to now is 313.0 secs Computing kpt #: 274 total cpu time spent up to now is 313.9 secs Computing kpt #: 275 total cpu time spent up to now is 314.8 secs Computing kpt #: 276 total cpu time spent up to now is 315.7 secs Computing kpt #: 277 total cpu time spent up to now is 316.7 secs Computing kpt #: 278 total cpu time spent up to now is 317.5 secs Computing kpt #: 279 total cpu time spent up to now is 318.4 secs Computing kpt #: 280 total cpu time spent up to now is 319.3 secs Computing kpt #: 281 total cpu time spent up to now is 320.2 secs Computing kpt #: 282 total cpu time spent up to now is 321.1 secs Computing kpt #: 283 total cpu time spent up to now is 322.2 secs Computing kpt #: 284 total cpu time spent up to now is 323.1 secs Computing kpt #: 285 total cpu time spent up to now is 324.0 secs Computing kpt #: 286 total cpu time spent up to now is 325.0 secs Computing kpt #: 287 total cpu time spent up to now is 325.9 secs Computing kpt #: 288 total cpu time spent up to now is 326.9 secs Computing kpt #: 289 total cpu time spent up to now is 327.8 secs Computing kpt #: 290 total cpu time spent up to now is 328.7 secs Computing kpt #: 291 total cpu time spent up to now is 329.6 secs Computing kpt #: 292 total cpu time spent up to now is 330.5 secs Computing kpt #: 293 total cpu time spent up to now is 331.4 secs Computing kpt #: 294 total cpu time spent up to now is 332.3 secs Computing kpt #: 295 total cpu time spent up to now is 333.3 secs Computing kpt #: 296 total cpu time spent up to now is 334.5 secs Computing kpt #: 297 total cpu time spent up to now is 335.4 secs Computing kpt #: 298 total cpu time spent up to now is 336.7 secs Computing kpt #: 299 total cpu time spent up to now is 338.1 secs Computing kpt #: 300 total cpu time spent up to now is 339.0 secs Computing kpt #: 301 total cpu time spent up to now is 339.9 secs Computing kpt #: 302 total cpu time spent up to now is 340.8 secs Computing kpt #: 303 total cpu time spent up to now is 341.8 secs Computing kpt #: 304 total cpu time spent up to now is 342.9 secs Computing kpt #: 305 total cpu time spent up to now is 343.9 secs Computing kpt #: 306 total cpu time spent up to now is 344.8 secs Computing kpt #: 307 total cpu time spent up to now is 345.7 secs Computing kpt #: 308 total cpu time spent up to now is 346.7 secs Computing kpt #: 309 total cpu time spent up to now is 347.6 secs Computing kpt #: 310 total cpu time spent up to now is 348.6 secs Computing kpt #: 311 total cpu time spent up to now is 349.5 secs Computing kpt #: 312 total cpu time spent up to now is 350.4 secs Computing kpt #: 313 total cpu time spent up to now is 351.4 secs Computing kpt #: 314 total cpu time spent up to now is 352.3 secs Computing kpt #: 315 total cpu time spent up to now is 353.2 secs Computing kpt #: 316 total cpu time spent up to now is 354.1 secs Computing kpt #: 317 total cpu time spent up to now is 354.9 secs Computing kpt #: 318 total cpu time spent up to now is 355.8 secs Computing kpt #: 319 total cpu time spent up to now is 356.7 secs Computing kpt #: 320 total cpu time spent up to now is 357.6 secs Computing kpt #: 321 total cpu time spent up to now is 358.5 secs Computing kpt #: 322 total cpu time spent up to now is 359.4 secs Computing kpt #: 323 total cpu time spent up to now is 360.3 secs Computing kpt #: 324 total cpu time spent up to now is 361.2 secs Computing kpt #: 325 total cpu time spent up to now is 362.0 secs Computing kpt #: 326 total cpu time spent up to now is 362.9 secs Computing kpt #: 327 total cpu time spent up to now is 363.8 secs Computing kpt #: 328 total cpu time spent up to now is 364.7 secs Computing kpt #: 329 total cpu time spent up to now is 365.6 secs Computing kpt #: 330 total cpu time spent up to now is 366.5 secs Computing kpt #: 331 total cpu time spent up to now is 367.3 secs Computing kpt #: 332 total cpu time spent up to now is 368.2 secs Computing kpt #: 333 total cpu time spent up to now is 369.7 secs Computing kpt #: 334 total cpu time spent up to now is 371.3 secs Computing kpt #: 335 total cpu time spent up to now is 373.1 secs Computing kpt #: 336 total cpu time spent up to now is 374.5 secs Computing kpt #: 337 total cpu time spent up to now is 375.8 secs Computing kpt #: 338 total cpu time spent up to now is 376.7 secs Computing kpt #: 339 total cpu time spent up to now is 377.6 secs Computing kpt #: 340 total cpu time spent up to now is 378.3 secs Computing kpt #: 341 total cpu time spent up to now is 379.2 secs Computing kpt #: 342 total cpu time spent up to now is 380.0 secs Computing kpt #: 343 total cpu time spent up to now is 380.9 secs Computing kpt #: 344 total cpu time spent up to now is 381.7 secs Computing kpt #: 345 total cpu time spent up to now is 382.6 secs Computing kpt #: 346 total cpu time spent up to now is 383.5 secs Computing kpt #: 347 total cpu time spent up to now is 384.2 secs Computing kpt #: 348 total cpu time spent up to now is 385.1 secs Computing kpt #: 349 total cpu time spent up to now is 386.1 secs Computing kpt #: 350 total cpu time spent up to now is 387.1 secs Computing kpt #: 351 total cpu time spent up to now is 388.0 secs Computing kpt #: 352 total cpu time spent up to now is 388.9 secs Computing kpt #: 353 total cpu time spent up to now is 389.9 secs Computing kpt #: 354 total cpu time spent up to now is 390.8 secs Computing kpt #: 355 total cpu time spent up to now is 391.7 secs Computing kpt #: 356 total cpu time spent up to now is 392.6 secs Computing kpt #: 357 total cpu time spent up to now is 393.6 secs Computing kpt #: 358 total cpu time spent up to now is 394.6 secs Computing kpt #: 359 total cpu time spent up to now is 395.5 secs Computing kpt #: 360 total cpu time spent up to now is 396.4 secs Computing kpt #: 361 total cpu time spent up to now is 397.3 secs Computing kpt #: 362 total cpu time spent up to now is 398.3 secs Computing kpt #: 363 total cpu time spent up to now is 399.2 secs Computing kpt #: 364 total cpu time spent up to now is 400.1 secs Computing kpt #: 365 total cpu time spent up to now is 401.1 secs Computing kpt #: 366 total cpu time spent up to now is 402.0 secs Computing kpt #: 367 total cpu time spent up to now is 402.9 secs Computing kpt #: 368 total cpu time spent up to now is 403.9 secs Computing kpt #: 369 total cpu time spent up to now is 404.8 secs Computing kpt #: 370 total cpu time spent up to now is 405.8 secs Computing kpt #: 371 total cpu time spent up to now is 406.8 secs Computing kpt #: 372 total cpu time spent up to now is 407.7 secs ethr = 3.13E-11, avg # of iterations = 28.2 total cpu time spent up to now is 407.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2479 PWs) bands (ev): -17.8430 -17.8430 -14.7063 -14.7063 -14.6862 -14.6862 -14.3667 -14.3667 -7.9408 -7.9408 -3.8395 -3.8395 -3.7811 -3.7811 -2.9000 -2.9000 -0.3760 -0.3760 0.4815 0.4815 1.0302 1.0302 2.0088 2.0088 2.0308 2.0308 2.2467 2.2467 2.2900 2.2900 2.2931 2.2931 7.9665 7.9665 10.6467 10.6467 12.6741 12.6741 12.8386 12.8386 k = 0.0000 0.0000 0.0147 ( 2483 PWs) bands (ev): -17.8424 -17.8424 -14.7072 -14.7066 -14.6868 -14.6868 -14.3672 -14.3665 -7.9397 -7.9397 -3.8412 -3.8383 -3.7813 -3.7812 -2.9005 -2.8974 -0.3771 -0.3762 0.4823 0.4825 1.0306 1.0308 2.0077 2.0079 2.0299 2.0300 2.2413 2.2445 2.2893 2.2919 2.2946 2.2963 7.9686 7.9687 10.6462 10.6497 12.6702 12.6740 12.8358 12.8365 k = 0.0000 0.0000 0.0294 ( 2483 PWs) bands (ev): -17.8406 -17.8405 -14.7095 -14.7082 -14.6884 -14.6883 -14.3682 -14.3668 -7.9362 -7.9362 -3.8436 -3.8377 -3.7818 -3.7813 -2.8988 -2.8928 -0.3795 -0.3777 0.4847 0.4852 1.0320 1.0323 2.0044 2.0049 2.0274 2.0275 2.2311 2.2355 2.2907 2.2927 2.2992 2.3038 7.9752 7.9755 10.6482 10.6553 12.6625 12.6699 12.8286 12.8299 k = 0.0000 0.0000 0.0441 ( 2491 PWs) bands (ev): -17.8375 -17.8375 -14.7134 -14.7117 -14.6907 -14.6903 -14.3696 -14.3675 -7.9305 -7.9305 -3.8475 -3.8383 -3.7821 -3.7805 -2.8951 -2.8861 -0.3832 -0.3805 0.4889 0.4896 1.0344 1.0348 1.9982 1.9992 2.0239 2.0241 2.2181 2.2224 2.2922 2.2939 2.3062 2.3121 7.9862 7.9865 10.6527 10.6633 12.6506 12.6610 12.8182 12.8201 k = 0.0000 0.0000 0.0588 ( 2495 PWs) bands (ev): -17.8333 -17.8333 -14.7195 -14.7175 -14.6933 -14.6922 -14.3714 -14.3686 -7.9225 -7.9225 -3.8537 -3.8413 -3.7809 -3.7779 -2.8893 -2.8775 -0.3881 -0.3846 0.4947 0.4957 1.0378 1.0383 1.9883 1.9900 2.0201 2.0203 2.2035 2.2070 2.2940 2.2956 2.3139 2.3204 8.0014 8.0018 10.6597 10.6739 12.6341 12.6467 12.8060 12.8093 k = 0.0000 0.0000 0.0736 ( 2495 PWs) bands (ev): -17.8279 -17.8279 -14.7280 -14.7257 -14.6956 -14.6939 -14.3737 -14.3702 -7.9122 -7.9122 -3.8628 -3.8475 -3.7774 -3.7727 -2.8816 -2.8671 -0.3944 -0.3899 0.5020 0.5032 1.0421 1.0427 1.9743 1.9769 2.0161 2.0165 2.1878 2.1901 2.2962 2.2979 2.3218 2.3285 8.0206 8.0212 10.6691 10.6869 12.6127 12.6266 12.7932 12.7992 k = 0.0000 0.0000 0.0883 ( 2495 PWs) bands (ev): -17.8213 -17.8213 -14.7389 -14.7365 -14.6978 -14.6953 -14.3764 -14.3722 -7.8997 -7.8997 -3.8747 -3.8571 -3.7712 -3.7648 -2.8720 -2.8550 -0.4018 -0.3965 0.5108 0.5123 1.0473 1.0481 1.9562 1.9598 2.0119 2.0126 2.1712 2.1721 2.2990 2.3007 2.3297 2.3364 8.0438 8.0445 10.6807 10.7022 12.5865 12.6008 12.7809 12.7906 k = 0.0000 0.0000 0.1030 ( 2487 PWs) bands (ev): -17.8135 -17.8134 -14.7522 -14.7496 -14.6998 -14.6966 -14.3795 -14.3746 -7.8850 -7.8850 -3.8894 -3.8698 -3.7623 -3.7544 -2.8608 -2.8414 -0.4104 -0.4043 0.5209 0.5226 1.0535 1.0544 1.9341 1.9387 2.0076 2.0084 2.1533 2.1542 2.3022 2.3042 2.3374 2.3441 8.0707 8.0714 10.6947 10.7199 12.5558 12.5702 12.7698 12.7839 k = 0.0000 0.0000 0.1177 ( 2487 PWs) bands (ev): -17.8045 -17.8044 -14.7676 -14.7649 -14.7018 -14.6979 -14.3830 -14.3775 -7.8682 -7.8681 -3.9065 -3.8854 -3.7511 -3.7416 -2.8481 -2.8265 -0.4202 -0.4132 0.5321 0.5341 1.0606 1.0617 1.9082 1.9137 2.0027 2.0038 2.1344 2.1367 2.3061 2.3082 2.3451 2.3517 8.1009 8.1017 10.7107 10.7396 12.5214 12.5356 12.7599 12.7788 k = 0.0000 0.0000 0.1324 ( 2499 PWs) bands (ev): -17.7943 -17.7942 -14.7851 -14.7823 -14.7037 -14.6991 -14.3869 -14.3808 -7.8492 -7.8492 -3.9256 -3.9033 -3.7377 -3.7267 -2.8340 -2.8104 -0.4311 -0.4233 0.5442 0.5465 1.0686 1.0699 1.8787 1.8851 1.9974 1.9987 2.1151 2.1189 2.3106 2.3128 2.3528 2.3594 8.1341 8.1351 10.7287 10.7614 12.4841 12.4979 12.7512 12.7750 k = 0.0000 0.0000 0.1471 ( 2503 PWs) bands (ev): -17.7829 -17.7829 -14.8045 -14.8016 -14.7056 -14.7005 -14.3913 -14.3846 -7.8283 -7.8282 -3.9467 -3.9233 -3.7223 -3.7098 -2.8187 -2.7933 -0.4430 -0.4345 0.5571 0.5597 1.0775 1.0790 1.8460 1.8532 1.9915 1.9932 2.0959 2.1011 2.3157 2.3181 2.3605 2.3670 8.1702 8.1712 10.7485 10.7852 12.4447 12.4581 12.7436 12.7723 k = 0.0000 0.0000 0.1618 ( 2495 PWs) bands (ev): -17.7704 -17.7703 -14.8258 -14.8229 -14.7076 -14.7018 -14.3961 -14.3888 -7.8053 -7.8052 -3.9694 -3.9451 -3.7051 -3.6911 -2.8023 -2.7752 -0.4560 -0.4466 0.5705 0.5733 1.0872 1.0889 1.8103 1.8182 1.9850 1.9872 2.0768 2.0832 2.3214 2.3240 2.3684 2.3748 8.2087 8.2098 10.7701 10.8107 12.4037 12.4168 12.7368 12.7705 k = 0.0000 0.0000 0.1765 ( 2493 PWs) bands (ev): -17.7567 -17.7567 -14.8488 -14.8459 -14.7096 -14.7033 -14.4014 -14.3935 -7.7803 -7.7803 -3.9935 -3.9685 -3.6861 -3.6706 -2.7850 -2.7563 -0.4698 -0.4597 0.5841 0.5872 1.0977 1.0995 1.7722 1.7806 1.9778 1.9807 2.0579 2.0655 2.3277 2.3305 2.3763 2.3828 8.2493 8.2505 10.7933 10.8379 12.3618 12.3746 12.7308 12.7694 k = 0.0000 0.0000 0.1912 ( 2485 PWs) bands (ev): -17.7419 -17.7418 -14.8736 -14.8707 -14.7117 -14.7048 -14.4070 -14.3986 -7.7535 -7.7535 -4.0189 -3.9933 -3.6654 -3.6484 -2.7670 -2.7368 -0.4845 -0.4736 0.5976 0.6009 1.1088 1.1109 1.7320 1.7407 1.9698 1.9737 2.0394 2.0481 2.3346 2.3375 2.3844 2.3909 8.2917 8.2930 10.8179 10.8666 12.3193 12.3319 12.7255 12.7690 k = 0.0000 0.0000 0.2059 ( 2483 PWs) bands (ev): -17.7259 -17.7258 -14.9000 -14.8971 -14.7138 -14.7063 -14.4130 -14.4040 -7.7250 -7.7249 -4.0455 -4.0195 -3.6431 -3.6246 -2.7484 -2.7168 -0.4999 -0.4883 0.6106 0.6142 1.1205 1.1228 1.6901 1.6991 1.9612 1.9663 2.0216 2.0313 2.3420 2.3451 2.3925 2.3991 8.3354 8.3368 10.8437 10.8965 12.2767 12.2891 12.7208 12.7692 k = 0.0000 0.0000 0.2207 ( 2483 PWs) bands (ev): -17.7088 -17.7087 -14.9280 -14.9252 -14.7160 -14.7079 -14.4194 -14.4099 -7.6946 -7.6946 -4.0731 -4.0467 -3.6193 -3.5994 -2.7293 -2.6964 -0.5159 -0.5037 0.6227 0.6266 1.1327 1.1353 1.6470 1.6561 1.9518 1.9585 2.0045 2.0153 2.3500 2.3532 2.4008 2.4076 8.3801 8.3816 10.8707 10.9277 12.2343 12.2466 12.7167 12.7701 k = 0.0000 0.0000 0.2354 ( 2487 PWs) bands (ev): -17.6906 -17.6905 -14.9575 -14.9547 -14.7182 -14.7095 -14.4261 -14.4161 -7.6627 -7.6626 -4.1017 -4.0751 -3.5940 -3.5726 -2.7099 -2.6758 -0.5325 -0.5196 0.6336 0.6377 1.1451 1.1480 1.6031 1.6121 1.9419 1.9504 1.9884 2.0004 2.3585 2.3618 2.4093 2.4161 8.4255 8.4271 10.8986 10.9598 12.1923 12.2045 12.7132 12.7714 k = 0.0000 0.0000 0.2501 ( 2483 PWs) bands (ev): -17.6712 -17.6712 -14.9885 -14.9857 -14.7203 -14.7112 -14.4332 -14.4227 -7.6291 -7.6291 -4.1310 -4.1043 -3.5674 -3.5445 -2.6902 -2.6550 -0.5494 -0.5359 0.6428 0.6471 1.1577 1.1609 1.5589 1.5677 1.9316 1.9419 1.9737 1.9869 2.3673 2.3707 2.4178 2.4248 8.4712 8.4729 10.9273 10.9928 12.1511 12.1633 12.7101 12.7733 k = 0.0000 0.0000 0.2648 ( 2485 PWs) bands (ev): -17.6508 -17.6508 -15.0208 -15.0181 -14.7225 -14.7129 -14.4407 -14.4296 -7.5941 -7.5940 -4.1612 -4.1344 -3.5395 -3.5151 -2.6705 -2.6342 -0.5666 -0.5526 0.6500 0.6544 1.1700 1.1736 1.5149 1.5233 1.9214 1.9332 1.9605 1.9748 2.3765 2.3801 2.4263 2.4337 8.5169 8.5186 10.9566 11.0264 12.1109 12.1230 12.7076 12.7757 k = 0.0000 0.0000 0.2795 ( 2489 PWs) bands (ev): -17.6293 -17.6293 -15.0544 -15.0518 -14.7247 -14.7145 -14.4484 -14.4368 -7.5576 -7.5576 -4.1920 -4.1653 -3.5103 -3.4845 -2.6509 -2.6135 -0.5840 -0.5694 0.6545 0.6590 1.1818 1.1858 1.4716 1.4792 1.9117 1.9246 1.9492 1.9642 2.3861 2.3897 2.4349 2.4426 8.5622 8.5640 10.9864 11.0605 12.0718 12.0840 12.7054 12.7783 k = 0.0000 0.0000 0.2942 ( 2491 PWs) bands (ev): -17.6068 -17.6067 -15.0892 -15.0867 -14.7268 -14.7162 -14.4564 -14.4444 -7.5199 -7.5198 -4.2233 -4.1968 -3.4801 -3.4527 -2.6315 -2.5930 -0.6013 -0.5862 0.6562 0.6606 1.1924 1.1970 1.4296 1.4362 1.9032 1.9163 1.9399 1.9552 2.3958 2.3995 2.4435 2.4515 8.6069 8.6087 11.0166 11.0950 12.0340 12.0464 12.7035 12.7812 k = 0.0000 0.0000 0.3089 ( 2495 PWs) bands (ev): -17.5832 -17.5832 -15.1252 -15.1228 -14.7289 -14.7178 -14.4646 -14.4521 -7.4809 -7.4808 -4.2553 -4.2289 -3.4488 -3.4199 -2.6123 -2.5729 -0.6185 -0.6028 0.6546 0.6589 1.2009 1.2062 1.3898 1.3951 1.8961 1.9088 1.9327 1.9479 2.4057 2.4095 2.4520 2.4605 8.6505 8.6524 11.0470 11.1297 11.9977 12.0105 12.7018 12.7842 k = 0.0000 0.0000 0.3236 ( 2491 PWs) bands (ev): -17.5586 -17.5586 -15.1622 -15.1600 -14.7310 -14.7193 -14.4731 -14.4601 -7.4408 -7.4407 -4.2877 -4.2616 -3.4166 -3.3862 -2.5936 -2.5531 -0.6354 -0.6192 0.6495 0.6535 1.2056 1.2118 1.3539 1.3573 1.8908 1.9024 1.9278 1.9426 2.4156 2.4196 2.4605 2.4694 8.6929 8.6948 11.0776 11.1645 11.9632 11.9763 12.7001 12.7871 k = 0.0000 0.0000 0.3383 ( 2497 PWs) bands (ev): -17.5330 -17.5330 -15.2003 -15.1981 -14.7329 -14.7208 -14.4818 -14.4684 -7.3996 -7.3995 -4.3205 -4.2948 -3.3835 -3.3516 -2.5754 -2.5340 -0.6518 -0.6351 0.6408 0.6443 1.2035 1.2106 1.3248 1.3260 1.8875 1.8973 1.9255 1.9397 2.4255 2.4297 2.4688 2.4783 8.7337 8.7357 11.1082 11.1992 11.9304 11.9441 12.6982 12.7896 k = 0.0000 0.0000 0.3531 ( 2493 PWs) bands (ev): -17.5065 -17.5064 -15.2393 -15.2373 -14.7348 -14.7222 -14.4906 -14.4768 -7.3575 -7.3574 -4.3537 -4.3284 -3.3497 -3.3162 -2.5578 -2.5154 -0.6675 -0.6504 0.6285 0.6314 1.1910 1.1983 1.3048 1.3062 1.8858 1.8935 1.9263 1.9396 2.4352 2.4397 2.4771 2.4872 8.7728 8.7748 11.1388 11.2339 11.8995 11.9140 12.6960 12.7917 k = 0.0000 0.0000 0.3678 ( 2491 PWs) bands (ev): -17.4789 -17.4789 -15.2793 -15.2773 -14.7365 -14.7235 -14.4996 -14.4854 -7.3146 -7.3144 -4.3872 -4.3623 -3.3152 -3.2802 -2.5411 -2.4977 -0.6824 -0.6650 0.6126 0.6147 1.1677 1.1740 1.2950 1.2975 1.8856 1.8912 1.9304 1.9430 2.4447 2.4495 2.4853 2.4960 8.8099 8.8120 11.1692 11.2684 11.8707 11.8860 12.6932 12.7929 k = 0.0000 0.0000 0.3825 ( 2487 PWs) bands (ev): -17.4505 -17.4504 -15.3200 -15.3181 -14.7381 -14.7247 -14.5088 -14.4941 -7.2710 -7.2707 -4.4209 -4.3966 -3.2803 -3.2438 -2.5251 -2.4809 -0.6963 -0.6785 0.5932 0.5946 1.1376 1.1425 1.2915 1.2946 1.8866 1.8905 1.9379 1.9502 2.4539 2.4589 2.4933 2.5046 8.8449 8.8471 11.1995 11.3027 11.8439 11.8605 12.6897 12.7931 k = 0.0000 0.0000 0.3972 ( 2487 PWs) bands (ev): -17.4211 -17.4211 -15.3614 -15.3597 -14.7396 -14.7258 -14.5180 -14.5029 -7.2267 -7.2264 -4.4549 -4.4311 -3.2450 -3.2069 -2.5102 -2.4650 -0.7091 -0.6909 0.5704 0.5716 1.1041 1.1082 1.2899 1.2936 1.8888 1.8917 1.9490 1.9609 2.4626 2.4679 2.5013 2.5131 8.8776 8.8798 11.2295 11.3366 11.8193 11.8373 12.6850 12.7919 k = 0.0000 0.0000 0.4119 ( 2487 PWs) bands (ev): -17.3909 -17.3908 -15.4035 -15.4019 -14.7409 -14.7267 -14.5273 -14.5119 -7.1819 -7.1816 -4.4891 -4.4658 -3.2094 -3.1699 -2.4964 -2.4503 -0.7205 -0.7020 0.5442 0.5462 1.0690 1.0738 1.2879 1.2921 1.8922 1.8950 1.9634 1.9752 2.4707 2.4763 2.5091 2.5215 8.9079 8.9102 11.2593 11.3702 11.7968 11.8166 12.6791 12.7891 k = 0.0000 0.0000 0.4266 ( 2491 PWs) bands (ev): -17.3599 -17.3598 -15.4462 -15.4447 -14.7420 -14.7274 -14.5366 -14.5208 -7.1368 -7.1364 -4.5233 -4.5007 -3.1737 -3.1327 -2.4836 -2.4367 -0.7304 -0.7117 0.5152 0.5184 1.0335 1.0400 1.2844 1.2892 1.8972 1.9003 1.9809 1.9925 2.4782 2.4840 2.5168 2.5296 8.9357 8.9380 11.2888 11.4035 11.7764 11.7985 12.6717 12.7845 k = 0.0000 0.0000 0.4413 ( 2495 PWs) bands (ev): -17.3280 -17.3279 -15.4895 -15.4880 -14.7429 -14.7280 -14.5460 -14.5298 -7.0915 -7.0910 -4.5576 -4.5357 -3.1381 -3.0955 -2.4722 -2.4243 -0.7386 -0.7196 0.4839 0.4883 0.9987 1.0072 1.2788 1.2842 1.9041 1.9075 2.0010 2.0125 2.4850 2.4908 2.5244 2.5374 8.9611 8.9634 11.3180 11.4364 11.7582 11.7830 12.6626 12.7778 k = 0.0000 0.0000 0.4560 ( 2499 PWs) bands (ev): -17.2954 -17.2953 -15.5331 -15.5318 -14.7436 -14.7283 -14.5553 -14.5389 -7.0460 -7.0454 -4.5919 -4.5707 -3.1025 -3.0586 -2.4620 -2.4133 -0.7450 -0.7258 0.4504 0.4562 0.9652 0.9758 1.2709 1.2769 1.9130 1.9166 2.0233 2.0348 2.4910 2.4967 2.5319 2.5449 8.9839 8.9863 11.3468 11.4689 11.7419 11.7703 12.6516 12.7688 k = 0.0000 0.0000 0.4707 ( 2503 PWs) bands (ev): -17.2620 -17.2620 -15.5771 -15.5759 -14.7441 -14.7285 -14.5646 -14.5479 -7.0005 -6.9999 -4.6261 -4.6056 -3.0673 -3.0219 -2.4531 -2.4037 -0.7494 -0.7299 0.4150 0.4221 0.9334 0.9461 1.2607 1.2673 1.9238 1.9275 2.0475 2.0590 2.4962 2.5017 2.5390 2.5521 9.0043 9.0067 11.3751 11.5010 11.7277 11.7604 12.6386 12.7575 k = 0.0000 0.0000 0.4855 ( 2507 PWs) bands (ev): -17.2280 -17.2280 -15.6214 -15.6203 -14.7444 -14.7284 -14.5738 -14.5568 -6.9553 -6.9546 -4.6602 -4.6404 -3.0325 -2.9858 -2.4456 -2.3955 -0.7515 -0.7320 0.3779 0.3862 0.9039 0.9184 1.2481 1.2554 1.9363 1.9400 2.0732 2.0847 2.5005 2.5058 2.5459 2.5587 9.0223 9.0247 11.4030 11.5327 11.7153 11.7534 12.6235 12.7437 k = 0.0000 0.0000 0.5002 ( 2507 PWs) bands (ev): -17.1934 -17.1933 -15.6659 -15.6648 -14.7444 -14.7281 -14.5830 -14.5657 -6.9105 -6.9096 -4.6939 -4.6750 -2.9983 -2.9503 -2.4395 -2.3887 -0.7514 -0.7317 0.3392 0.3485 0.8768 0.8930 1.2334 1.2413 1.9503 1.9541 2.0999 2.1115 2.5040 2.5091 2.5522 2.5648 9.0380 9.0404 11.4302 11.5637 11.7046 11.7495 12.6064 12.7275 k = 0.0000 0.0000 0.5149 ( 2503 PWs) bands (ev): -17.1583 -17.1582 -15.7105 -15.7095 -14.7441 -14.7276 -14.5921 -14.5745 -6.8661 -6.8652 -4.7273 -4.7093 -2.9647 -2.9156 -2.4348 -2.3834 -0.7488 -0.7290 0.2989 0.3092 0.8527 0.8704 1.2167 1.2253 1.9656 1.9694 2.1274 2.1391 2.5066 2.5114 2.5580 2.5702 9.0516 9.0540 11.4565 11.5942 11.6955 11.7491 12.5871 12.7089 k = 0.0000 0.0000 0.5296 ( 2497 PWs) bands (ev): -17.1226 -17.1225 -15.7550 -15.7541 -14.7436 -14.7267 -14.6010 -14.5832 -6.8226 -6.8216 -4.7602 -4.7430 -2.9320 -2.8819 -2.4315 -2.3795 -0.7436 -0.7238 0.2572 0.2682 0.8318 0.8506 1.1983 1.2074 1.9819 1.9857 2.1553 2.1671 2.5084 2.5130 2.5630 2.5749 9.0632 9.0656 11.4817 11.6236 11.6878 11.7525 12.5659 12.6879 k = 0.0000 0.0000 0.5443 ( 2493 PWs) bands (ev): -17.0866 -17.0865 -15.7995 -15.7986 -14.7428 -14.7257 -14.6098 -14.5918 -6.7800 -6.7789 -4.7924 -4.7762 -2.9002 -2.8493 -2.4294 -2.3771 -0.7358 -0.7160 0.2142 0.2257 0.8142 0.8339 1.1783 1.1880 1.9990 2.0027 2.1834 2.1954 2.5093 2.5138 2.5673 2.5787 9.0729 9.0752 11.5055 11.6519 11.6814 11.7602 12.5428 12.6646 k = 0.0000 0.0000 0.5590 ( 2493 PWs) bands (ev): -17.0504 -17.0503 -15.8436 -15.8429 -14.7416 -14.7243 -14.6184 -14.6002 -6.7386 -6.7375 -4.8238 -4.8086 -2.8695 -2.8179 -2.4286 -2.3761 -0.7252 -0.7055 0.1699 0.1819 0.8001 0.8205 1.1569 1.1673 2.0164 2.0202 2.2113 2.2235 2.5095 2.5139 2.5706 2.5816 9.0809 9.0832 11.5275 11.6755 11.6793 11.7726 12.5181 12.6394 k = 0.0000 0.0000 0.5737 ( 2491 PWs) bands (ev): -17.0139 -17.0139 -15.8874 -15.8867 -14.7402 -14.7226 -14.6268 -14.6085 -6.6987 -6.6975 -4.8543 -4.8400 -2.8400 -2.7880 -2.4290 -2.3765 -0.7117 -0.6922 0.1246 0.1368 0.7895 0.8103 1.1345 1.1455 2.0341 2.0378 2.2388 2.2513 2.5088 2.5135 2.5729 2.5834 9.0874 9.0896 11.5473 11.6715 11.7044 11.7899 12.4919 12.6122 k = 0.0000 0.0000 0.5884 ( 2487 PWs) bands (ev): -16.9776 -16.9775 -15.9305 -15.9299 -14.7385 -14.7207 -14.6351 -14.6166 -6.6605 -6.6593 -4.8834 -4.8703 -2.8117 -2.7597 -2.4304 -2.3781 -0.6954 -0.6760 0.0784 0.0907 0.7825 0.8034 1.1113 1.1228 2.0517 2.0553 2.2656 2.2784 2.5076 2.5125 2.5742 2.5842 9.0927 9.0947 11.5646 11.6679 11.7291 11.8115 12.4646 12.5835 k = 0.0000 0.0000 0.6031 ( 2491 PWs) bands (ev): -16.9415 -16.9414 -15.9728 -15.9722 -14.7364 -14.7184 -14.6431 -14.6244 -6.6244 -6.6232 -4.9111 -4.8991 -2.7848 -2.7332 -2.4327 -2.3810 -0.6762 -0.6571 0.0315 0.0439 0.7788 0.7998 1.0874 1.0994 2.0689 2.0724 2.2915 2.3047 2.5057 2.5112 2.5743 2.5838 9.0967 9.0987 11.5794 11.6648 11.7539 11.8361 12.4365 12.5535 k = 0.0000 0.0000 0.6178 ( 2491 PWs) bands (ev): -16.9059 -16.9058 -16.0140 -16.0135 -14.7341 -14.7159 -14.6508 -14.6321 -6.5906 -6.5894 -4.9371 -4.9262 -2.7594 -2.7086 -2.4356 -2.3851 -0.6542 -0.6354 -0.0160 -0.0034 0.7785 0.7992 1.0631 1.0757 2.0855 2.0888 2.3163 2.3299 2.5035 2.5096 2.5733 2.5821 9.0999 9.1017 11.5919 11.6621 11.7793 11.8626 12.4081 12.5224 k = 0.0000 0.0000 0.6326 ( 2497 PWs) bands (ev): -16.8712 -16.8711 -16.0536 -16.0532 -14.7313 -14.7130 -14.6584 -14.6395 -6.5596 -6.5584 -4.9610 -4.9513 -2.7355 -2.6864 -2.4390 -2.3902 -0.6293 -0.6109 -0.0637 -0.0511 0.7812 0.8017 1.0386 1.0517 2.1012 2.1042 2.3397 2.3537 2.5012 2.5080 2.5711 2.5793 9.1022 9.1038 11.6023 11.6597 11.8058 11.8897 12.3800 12.4906 k = 0.0000 0.0000 0.6473 ( 2499 PWs) bands (ev): -16.8378 -16.8377 -16.0913 -16.0909 -14.7283 -14.7098 -14.6656 -14.6467 -6.5316 -6.5306 -4.9826 -4.9742 -2.7133 -2.6667 -2.4424 -2.3962 -0.6017 -0.5837 -0.1115 -0.0987 0.7868 0.8069 1.0141 1.0278 2.1156 2.1184 2.3614 2.3758 2.4990 2.5067 2.5677 2.5751 9.1039 9.1053 11.6110 11.6575 11.8330 11.9164 12.3529 12.4585 k = 0.0000 0.0000 0.6620 ( 2501 PWs) bands (ev): -16.8066 -16.8065 -16.1262 -16.1259 -14.7249 -14.7063 -14.6726 -14.6536 -6.5072 -6.5062 -5.0014 -4.9943 -2.6929 -2.6499 -2.4455 -2.4030 -0.5715 -0.5539 -0.1590 -0.1460 0.7952 0.8147 0.9900 1.0041 2.1286 2.1310 2.3811 2.3956 2.4974 2.5060 2.5631 2.5697 9.1052 9.1064 11.6184 11.6554 11.8608 11.9413 12.3279 12.4264 k = 0.0000 0.0000 0.6767 ( 2499 PWs) bands (ev): -16.7782 -16.7781 -16.1576 -16.1573 -14.7212 -14.7025 -14.6792 -14.6602 -6.4865 -6.4857 -5.0173 -5.0115 -2.6744 -2.6366 -2.4477 -2.4104 -0.5387 -0.5216 -0.2062 -0.1928 0.8059 0.8247 0.9665 0.9810 2.1398 2.1418 2.3984 2.4125 2.4972 2.5062 2.5575 2.5630 9.1060 9.1070 11.6247 11.6533 11.8884 11.9629 12.3065 12.3950 k = 0.0000 0.0000 0.6914 ( 2499 PWs) bands (ev): -16.7539 -16.7538 -16.1842 -16.1840 -14.7171 -14.6983 -14.6856 -14.6665 -6.4700 -6.4693 -5.0298 -5.0255 -2.6581 -2.6273 -2.4485 -2.4180 -0.5035 -0.4869 -0.2526 -0.2389 0.8186 0.8365 0.9442 0.9587 2.1489 2.1505 2.4128 2.4255 2.4991 2.5078 2.5510 2.5553 9.1066 9.1074 11.6302 11.6510 11.9153 11.9791 12.2907 12.3649 k = 0.0000 0.0000 0.7061 ( 2489 PWs) bands (ev): -16.7349 -16.7348 -16.2048 -16.2047 -14.7127 -14.6941 -14.6913 -14.6726 -6.4579 -6.4574 -5.0387 -5.0358 -2.6442 -2.6223 -2.4474 -2.4257 -0.4661 -0.4500 -0.2980 -0.2840 0.8329 0.8491 0.9238 0.9378 2.1557 2.1568 2.4241 2.4337 2.5037 2.5109 2.5440 2.5469 9.1071 9.1076 11.6349 11.6485 11.9402 11.9879 12.2828 12.3372 k = 0.0000 0.0000 0.7208 ( 2494 PWs) bands (ev): -16.7228 -16.7227 -16.2180 -16.2179 -14.7080 -14.6975 -14.6888 -14.6783 -6.4505 -6.4503 -5.0439 -5.0424 -2.6332 -2.6218 -2.4443 -2.4330 -0.4267 -0.4112 -0.3423 -0.3278 0.8477 0.8595 0.9085 0.9193 2.1600 2.1606 2.4319 2.4371 2.5103 2.5147 2.5374 2.5388 9.1073 9.1076 11.6390 11.6457 11.9619 11.9876 12.2841 12.3132 k = 0.0000 0.0000 0.7355 ( 2490 PWs) bands (ev): -16.7185 -16.7185 -16.2224 -16.2224 -14.7029 -14.7029 -14.6838 -14.6838 -6.4480 -6.4480 -5.0451 -5.0451 -2.6256 -2.6256 -2.4394 -2.4394 -0.3859 -0.3859 -0.3697 -0.3697 0.8594 0.8594 0.9067 0.9067 2.1617 2.1617 2.4363 2.4363 2.5156 2.5156 2.5344 2.5344 9.1075 9.1075 11.6425 11.6425 11.9784 11.9784 12.2948 12.2948 k = 0.0000 0.0000 0.7355 ( 2490 PWs) bands (ev): -16.7185 -16.7185 -16.2224 -16.2224 -14.7029 -14.7029 -14.6838 -14.6838 -6.4480 -6.4480 -5.0451 -5.0451 -2.6256 -2.6256 -2.4394 -2.4394 -0.3859 -0.3859 -0.3697 -0.3697 0.8594 0.8594 0.9067 0.9067 2.1617 2.1617 2.4363 2.4363 2.5156 2.5156 2.5344 2.5344 9.1075 9.1075 11.6425 11.6425 11.9784 11.9784 12.2948 12.2948 k =-0.0098 0.0105 0.7355 ( 2492 PWs) bands (ev): -16.7185 -16.7185 -16.2228 -16.2220 -14.7036 -14.7025 -14.6840 -14.6838 -6.4474 -6.4473 -5.0454 -5.0433 -2.6275 -2.6243 -2.4406 -2.4392 -0.3948 -0.3815 -0.3744 -0.3605 0.8568 0.8606 0.9042 0.9092 2.1616 2.1620 2.4357 2.4365 2.5152 2.5159 2.5333 2.5345 9.1077 9.1080 11.6359 11.6472 11.9712 11.9852 12.2902 12.2986 k =-0.0195 0.0211 0.7355 ( 2494 PWs) bands (ev): -16.7184 -16.7184 -16.2230 -16.2215 -14.7046 -14.7023 -14.6845 -14.6842 -6.4455 -6.4453 -5.0442 -5.0400 -2.6300 -2.6236 -2.4428 -2.4401 -0.4038 -0.3895 -0.3664 -0.3509 0.8528 0.8601 0.9022 0.9117 2.1616 2.1624 2.4348 2.4364 2.5148 2.5162 2.5314 2.5338 9.1086 9.1092 11.6274 11.6499 11.9636 11.9914 12.2847 12.3015 k =-0.0293 0.0316 0.7355 ( 2490 PWs) bands (ev): -16.7182 -16.7182 -16.2231 -16.2208 -14.7059 -14.7024 -14.6853 -14.6848 -6.4423 -6.4420 -5.0414 -5.0351 -2.6330 -2.6235 -2.4461 -2.4420 -0.4127 -0.3985 -0.3573 -0.3414 0.8477 0.8577 0.9008 0.9142 2.1616 2.1629 2.4334 2.4359 2.5143 2.5165 2.5285 2.5324 9.1102 9.1111 11.6171 11.6505 11.9558 11.9970 12.2785 12.3035 k =-0.0390 0.0421 0.7355 ( 2492 PWs) bands (ev): -16.7179 -16.7179 -16.2231 -16.2200 -14.7075 -14.7028 -14.6863 -14.6857 -6.4379 -6.4375 -5.0371 -5.0287 -2.6367 -2.6240 -2.4504 -2.4449 -0.4213 -0.4074 -0.3481 -0.3318 0.8413 0.8533 0.9001 0.9165 2.1616 2.1633 2.4315 2.4349 2.5139 2.5167 2.5250 2.5304 9.1125 9.1138 11.6051 11.6489 11.9477 12.0019 12.2714 12.3046 k =-0.0488 0.0527 0.7355 ( 2492 PWs) bands (ev): -16.7175 -16.7175 -16.2229 -16.2192 -14.7093 -14.7035 -14.6876 -14.6869 -6.4322 -6.4318 -5.0314 -5.0209 -2.6410 -2.6251 -2.4557 -2.4488 -0.4298 -0.4160 -0.3389 -0.3222 0.8339 0.8471 0.9001 0.9186 2.1613 2.1636 2.4289 2.4334 2.5135 2.5167 2.5209 2.5280 9.1156 9.1171 11.5915 11.6452 11.9396 12.0059 12.2634 12.3046 k =-0.0586 0.0632 0.7355 ( 2496 PWs) bands (ev): -16.7171 -16.7170 -16.2227 -16.2182 -14.7113 -14.7045 -14.6892 -14.6883 -6.4254 -6.4248 -5.0241 -5.0116 -2.6458 -2.6268 -2.4619 -2.4537 -0.4379 -0.4243 -0.3297 -0.3126 0.8254 0.8392 0.9006 0.9207 2.1606 2.1635 2.4254 2.4313 2.5129 2.5147 2.5185 2.5259 9.1193 9.1212 11.5764 11.6392 11.9315 12.0091 12.2546 12.3036 k =-0.0683 0.0737 0.7355 ( 2496 PWs) bands (ev): -16.7165 -16.7165 -16.2223 -16.2171 -14.7136 -14.7058 -14.6910 -14.6900 -6.4173 -6.4167 -5.0155 -5.0009 -2.6512 -2.6291 -2.4690 -2.4595 -0.4456 -0.4322 -0.3205 -0.3031 0.8159 0.8298 0.9014 0.9227 2.1592 2.1628 2.4209 2.4281 2.5096 2.5124 2.5186 2.5248 9.1238 9.1259 11.5599 11.6310 11.9235 12.0113 12.2449 12.3015 k =-0.0781 0.0843 0.7355 ( 2496 PWs) bands (ev): -16.7159 -16.7159 -16.2218 -16.2160 -14.7161 -14.7073 -14.6930 -14.6919 -6.4082 -6.4075 -5.0055 -4.9888 -2.6570 -2.6319 -2.4770 -2.4662 -0.4528 -0.4396 -0.3114 -0.2937 0.8054 0.8193 0.9025 0.9247 2.1569 2.1612 2.4151 2.4237 2.5046 2.5105 2.5193 2.5252 9.1290 9.1314 11.5420 11.6207 11.9154 12.0124 12.2342 12.2982 k =-0.0879 0.0948 0.7355 ( 2492 PWs) bands (ev): -16.7153 -16.7152 -16.2213 -16.2147 -14.7188 -14.7090 -14.6953 -14.6941 -6.3979 -6.3972 -4.9942 -4.9755 -2.6634 -2.6352 -2.4859 -2.4738 -0.4595 -0.4464 -0.3022 -0.2842 0.7940 0.8078 0.9038 0.9265 2.1534 2.1585 2.4078 2.4176 2.5001 2.5083 2.5208 2.5269 9.1349 9.1376 11.5230 11.6084 11.9074 12.0124 12.2226 12.2936 k =-0.0976 0.1053 0.7355 ( 2492 PWs) bands (ev): -16.7145 -16.7145 -16.2206 -16.2134 -14.7217 -14.7110 -14.6977 -14.6964 -6.3867 -6.3858 -4.9816 -4.9608 -2.6703 -2.6390 -2.4955 -2.4822 -0.4657 -0.4526 -0.2931 -0.2748 0.7818 0.7953 0.9052 0.9284 2.1485 2.1544 2.3988 2.4095 2.4966 2.5063 2.5231 2.5294 9.1415 9.1445 11.5029 11.5941 11.8992 12.0112 12.2101 12.2879 k =-0.1074 0.1159 0.7355 ( 2492 PWs) bands (ev): -16.7138 -16.7137 -16.2199 -16.2120 -14.7248 -14.7132 -14.7004 -14.6990 -6.3745 -6.3736 -4.9678 -4.9450 -2.6775 -2.6434 -2.5058 -2.4913 -0.4711 -0.4581 -0.2839 -0.2653 0.7690 0.7822 0.9066 0.9301 2.1420 2.1487 2.3879 2.3990 2.4945 2.5051 2.5262 2.5327 9.1489 9.1521 11.4818 11.5781 11.8910 12.0087 12.1968 12.2808 k =-0.1171 0.1264 0.7355 ( 2488 PWs) bands (ev): -16.7129 -16.7129 -16.2190 -16.2106 -14.7281 -14.7157 -14.7032 -14.7017 -6.3614 -6.3604 -4.9529 -4.9281 -2.6852 -2.6481 -2.5168 -2.5011 -0.4758 -0.4628 -0.2747 -0.2558 0.7555 0.7684 0.9080 0.9318 2.1336 2.1411 2.3749 2.3860 2.4941 2.5051 2.5299 2.5366 9.1569 9.1604 11.4598 11.5606 11.8825 12.0046 12.1828 12.2725 k =-0.1269 0.1369 0.7355 ( 2484 PWs) bands (ev): -16.7121 -16.7120 -16.2181 -16.2091 -14.7314 -14.7183 -14.7061 -14.7046 -6.3475 -6.3464 -4.9369 -4.9101 -2.6933 -2.6533 -2.5284 -2.5115 -0.4796 -0.4667 -0.2654 -0.2463 0.7415 0.7541 0.9094 0.9334 2.1233 2.1315 2.3598 2.3704 2.4954 2.5064 2.5342 2.5411 9.1657 9.1694 11.4372 11.5417 11.8736 11.9989 12.1681 12.2631 k =-0.1367 0.1475 0.7355 ( 2488 PWs) bands (ev): -16.7112 -16.7111 -16.2171 -16.2075 -14.7349 -14.7211 -14.7092 -14.7077 -6.3328 -6.3317 -4.9199 -4.8912 -2.7016 -2.6589 -2.5404 -2.5224 -0.4826 -0.4696 -0.2559 -0.2366 0.7271 0.7394 0.9108 0.9349 2.1109 2.1198 2.3425 2.3525 2.4983 2.5090 2.5392 2.5462 9.1752 9.1791 11.4140 11.5216 11.8642 11.9914 12.1530 12.2524 k =-0.1464 0.1580 0.7355 ( 2480 PWs) bands (ev): -16.7102 -16.7101 -16.2160 -16.2059 -14.7386 -14.7241 -14.7124 -14.7108 -6.3175 -6.3163 -4.9020 -4.8715 -2.7102 -2.6648 -2.5529 -2.5339 -0.4846 -0.4716 -0.2463 -0.2267 0.7124 0.7245 0.9120 0.9362 2.0964 2.1059 2.3232 2.3324 2.5026 2.5130 2.5447 2.5517 9.1854 9.1895 11.3904 11.5006 11.8542 11.9818 12.1378 12.2407 k =-0.1562 0.1685 0.7355 ( 2480 PWs) bands (ev): -16.7092 -16.7092 -16.2149 -16.2043 -14.7422 -14.7272 -14.7158 -14.7141 -6.3016 -6.3004 -4.8834 -4.8510 -2.7191 -2.6710 -2.5657 -2.5457 -0.4855 -0.4725 -0.2364 -0.2167 0.6976 0.7093 0.9132 0.9374 2.0798 2.0898 2.3017 2.3101 2.5081 2.5182 2.5507 2.5578 9.1962 9.2006 11.3665 11.4789 11.8434 11.9700 12.1224 12.2280 k =-0.1660 0.1791 0.7355 ( 2480 PWs) bands (ev): -16.7083 -16.7082 -16.2137 -16.2027 -14.7460 -14.7304 -14.7192 -14.7175 -6.2852 -6.2839 -4.8640 -4.8298 -2.7281 -2.6775 -2.5788 -2.5579 -0.4854 -0.4724 -0.2263 -0.2064 0.6826 0.6941 0.9143 0.9384 2.0612 2.0716 2.2782 2.2857 2.5148 2.5246 2.5572 2.5643 9.2078 9.2123 11.3425 11.4567 11.8318 11.9559 12.1072 12.2144 k =-0.1757 0.1896 0.7355 ( 2480 PWs) bands (ev): -16.7073 -16.7072 -16.2125 -16.2011 -14.7498 -14.7337 -14.7226 -14.7209 -6.2684 -6.2671 -4.8440 -4.8080 -2.7372 -2.6841 -2.5920 -2.5703 -0.4840 -0.4710 -0.2159 -0.1959 0.6676 0.6788 0.9152 0.9392 2.0406 2.0513 2.2528 2.2594 2.5224 2.5318 2.5641 2.5712 9.2201 9.2248 11.3186 11.4341 11.8193 11.9395 12.0922 12.2000 k =-0.1855 0.2001 0.7355 ( 2484 PWs) bands (ev): -16.7063 -16.7062 -16.2113 -16.1994 -14.7536 -14.7372 -14.7262 -14.7244 -6.2512 -6.2499 -4.8235 -4.7859 -2.7463 -2.6909 -2.6054 -2.5828 -0.4815 -0.4684 -0.2051 -0.1850 0.6526 0.6636 0.9159 0.9398 2.0180 2.0290 2.2254 2.2311 2.5307 2.5398 2.5714 2.5784 9.2330 9.2378 11.2948 11.4115 11.8057 11.9208 12.0774 12.1849 k =-0.1952 0.2107 0.7355 ( 2484 PWs) bands (ev): -16.7053 -16.7052 -16.2100 -16.1978 -14.7574 -14.7406 -14.7297 -14.7279 -6.2339 -6.2325 -4.8026 -4.7634 -2.7554 -2.6978 -2.6187 -2.5955 -0.4776 -0.4644 -0.1939 -0.1736 0.6378 0.6485 0.9165 0.9402 1.9936 2.0047 2.1961 2.2010 2.5397 2.5485 2.5790 2.5860 9.2466 9.2516 11.2714 11.3890 11.7910 11.9000 12.0627 12.1693 k =-0.2050 0.2212 0.7355 ( 2488 PWs) bands (ev): -16.7043 -16.7042 -16.2086 -16.1962 -14.7612 -14.7441 -14.7333 -14.7315 -6.2164 -6.2150 -4.7814 -4.7406 -2.7644 -2.7048 -2.6319 -2.6081 -0.4725 -0.4592 -0.1822 -0.1619 0.6232 0.6337 0.9170 0.9403 1.9673 1.9786 2.1650 2.1692 2.5492 2.5577 2.5870 2.5939 9.2609 9.2660 11.2485 11.3668 11.7752 11.8775 12.0479 12.1530 k =-0.2148 0.2317 0.7355 ( 2492 PWs) bands (ev): -16.7033 -16.7032 -16.2073 -16.1946 -14.7650 -14.7477 -14.7369 -14.7350 -6.1988 -6.1974 -4.7600 -4.7178 -2.7733 -2.7118 -2.6450 -2.6207 -0.4659 -0.4525 -0.1700 -0.1497 0.6088 0.6191 0.9172 0.9402 1.9393 1.9507 2.1321 2.1356 2.5591 2.5673 2.5952 2.6020 9.2758 9.2810 11.2263 11.3450 11.7583 11.8534 12.0330 12.1363 k =-0.2148 0.2317 0.7355 ( 2492 PWs) bands (ev): -16.7033 -16.7032 -16.2073 -16.1946 -14.7650 -14.7477 -14.7369 -14.7350 -6.1988 -6.1974 -4.7600 -4.7178 -2.7733 -2.7118 -2.6450 -2.6207 -0.4659 -0.4525 -0.1700 -0.1497 0.6088 0.6191 0.9172 0.9402 1.9393 1.9507 2.1321 2.1356 2.5591 2.5673 2.5952 2.6020 9.2758 9.2810 11.2263 11.3450 11.7583 11.8534 12.0330 12.1363 k =-0.2216 0.2390 0.7255 ( 2490 PWs) bands (ev): -16.7038 -16.7037 -16.2051 -16.1923 -14.7684 -14.7475 -14.7409 -14.7375 -6.1878 -6.1865 -4.7436 -4.7001 -2.7683 -2.7045 -2.6651 -2.6451 -0.4763 -0.4630 -0.1375 -0.1176 0.5846 0.5950 0.9269 0.9491 1.9288 1.9403 2.0962 2.0995 2.5656 2.5736 2.6026 2.6094 9.2893 9.2947 11.1943 11.3116 11.7408 11.8354 12.0351 12.1395 k =-0.2284 0.2464 0.7156 ( 2491 PWs) bands (ev): -16.7063 -16.7063 -16.2008 -16.1879 -14.7724 -14.7474 -14.7462 -14.7374 -6.1786 -6.1774 -4.7254 -4.6807 -2.7661 -2.7005 -2.6838 -2.6663 -0.4851 -0.4718 -0.1052 -0.0857 0.5615 0.5720 0.9372 0.9584 1.9170 1.9285 2.0600 2.0632 2.5712 2.5790 2.6097 2.6164 9.3029 9.3085 11.1619 11.2778 11.7238 11.8183 12.0385 12.1436 k =-0.2351 0.2537 0.7056 ( 2495 PWs) bands (ev): -16.7105 -16.7104 -16.1946 -16.1818 -14.7766 -14.7522 -14.7462 -14.7368 -6.1712 -6.1701 -4.7057 -4.6600 -2.7697 -2.7073 -2.7021 -2.6730 -0.4924 -0.4791 -0.0732 -0.0542 0.5398 0.5503 0.9478 0.9681 1.9035 1.9151 2.0242 2.0274 2.5760 2.5837 2.6164 2.6231 9.3165 9.3222 11.1295 11.2442 11.7071 11.8020 12.0430 12.1485 k =-0.2419 0.2610 0.6956 ( 2493 PWs) bands (ev): -16.7162 -16.7160 -16.1871 -16.1742 -14.7810 -14.7575 -14.7453 -14.7358 -6.1655 -6.1644 -4.6845 -4.6380 -2.7814 -2.7325 -2.7061 -2.6682 -0.4982 -0.4848 -0.0420 -0.0235 0.5198 0.5302 0.9588 0.9780 1.8878 1.8992 1.9899 1.9930 2.5802 2.5877 2.6227 2.6294 9.3300 9.3359 11.0976 11.2111 11.6909 11.7862 12.0483 12.1540 k =-0.2487 0.2684 0.6856 ( 2492 PWs) bands (ev): -16.7229 -16.7226 -16.1784 -16.1657 -14.7854 -14.7626 -14.7442 -14.7346 -6.1613 -6.1602 -4.6622 -4.6149 -2.7999 -2.7601 -2.7046 -2.6607 -0.5026 -0.4891 -0.0120 0.0060 0.5019 0.5122 0.9699 0.9880 1.8687 1.8794 1.9587 1.9612 2.5837 2.5910 2.6286 2.6352 9.3433 9.3494 11.0665 11.1791 11.6750 11.7709 12.0544 12.1601 k =-0.2555 0.2757 0.6756 ( 2492 PWs) bands (ev): -16.7303 -16.7299 -16.1691 -16.1564 -14.7896 -14.7675 -14.7431 -14.7333 -6.1585 -6.1573 -4.6389 -4.5910 -2.8221 -2.7885 -2.6999 -2.6525 -0.5056 -0.4919 0.0163 0.0335 0.4867 0.4968 0.9810 0.9980 1.8447 1.8543 1.9324 1.9338 2.5866 2.5938 2.6341 2.6406 9.3563 9.3626 11.0368 11.1485 11.6595 11.7560 12.0609 12.1665 k =-0.2623 0.2830 0.6656 ( 2493 PWs) bands (ev): -16.7382 -16.7377 -16.1593 -16.1466 -14.7937 -14.7721 -14.7418 -14.7318 -6.1568 -6.1556 -4.6148 -4.5666 -2.8461 -2.8171 -2.6937 -2.6442 -0.5073 -0.4935 0.0421 0.0585 0.4750 0.4845 0.9919 1.0078 1.8154 1.8238 1.9105 1.9124 2.5890 2.5960 2.6391 2.6455 9.3689 9.3753 11.0088 11.1196 11.6444 11.7415 12.0677 12.1731 k =-0.2691 0.2903 0.6556 ( 2489 PWs) bands (ev): -16.7463 -16.7457 -16.1493 -16.1368 -14.7976 -14.7765 -14.7405 -14.7302 -6.1563 -6.1549 -4.5903 -4.5418 -2.8708 -2.8457 -2.6867 -2.6358 -0.5078 -0.4937 0.0649 0.0800 0.4674 0.4761 1.0024 1.0173 1.7816 1.7898 1.8925 1.8956 2.5910 2.5977 2.6437 2.6500 9.3810 9.3876 10.9826 11.0929 11.6297 11.7274 12.0747 12.1797 k =-0.2759 0.2977 0.6456 ( 2489 PWs) bands (ev): -16.7544 -16.7537 -16.1394 -16.1269 -14.8012 -14.7807 -14.7391 -14.7286 -6.1565 -6.1551 -4.5657 -4.5170 -2.8957 -2.8741 -2.6794 -2.6275 -0.5071 -0.4928 0.0836 0.0971 0.4648 0.4724 1.0124 1.0261 1.7452 1.7539 1.8776 1.8816 2.5926 2.5990 2.6478 2.6541 9.3924 9.3991 10.9587 11.0685 11.6155 11.7137 12.0815 12.1862 k =-0.2827 0.3050 0.6356 ( 2491 PWs) bands (ev): -16.7624 -16.7616 -16.1297 -16.1174 -14.8046 -14.7846 -14.7377 -14.7269 -6.1575 -6.1559 -4.5411 -4.4925 -2.9203 -2.9021 -2.6719 -2.6195 -0.5054 -0.4908 0.0976 0.1092 0.4679 0.4739 1.0215 1.0341 1.7075 1.7174 1.8648 1.8695 2.5938 2.6000 2.6515 2.6577 9.4031 9.4099 10.9374 11.0468 11.6017 11.7004 12.0881 12.1923 k =-0.2895 0.3123 0.6256 ( 2491 PWs) bands (ev): -16.7700 -16.7692 -16.1205 -16.1082 -14.8077 -14.7883 -14.7364 -14.7253 -6.1589 -6.1572 -4.5171 -4.4686 -2.9442 -2.9294 -2.6645 -2.6117 -0.5027 -0.4878 0.1064 0.1159 0.4767 0.4812 1.0296 1.0411 1.6696 1.6808 1.8539 1.8588 2.5948 2.6006 2.6547 2.6608 9.4129 9.4198 10.9187 11.0279 11.5883 11.6875 12.0943 12.1981 k =-0.2963 0.3196 0.6156 ( 2489 PWs) bands (ev): -16.7772 -16.7763 -16.1118 -16.0996 -14.8105 -14.7917 -14.7351 -14.7236 -6.1608 -6.1588 -4.4938 -4.4457 -2.9672 -2.9557 -2.6571 -2.6041 -0.4992 -0.4840 0.1102 0.1175 0.4907 0.4942 1.0362 1.0468 1.6322 1.6450 1.8444 1.8495 2.5956 2.6011 2.6574 2.6634 9.4217 9.4286 10.9031 11.0121 11.5755 11.6751 12.1000 12.2032 k =-0.3031 0.3270 0.6057 ( 2491 PWs) bands (ev): -16.7839 -16.7830 -16.1037 -16.0917 -14.8130 -14.7948 -14.7339 -14.7221 -6.1628 -6.1607 -4.4718 -4.4239 -2.9891 -2.9805 -2.6500 -2.5969 -0.4949 -0.4793 0.1093 0.1146 0.5088 0.5127 1.0411 1.0508 1.5958 1.6104 1.8365 1.8416 2.5962 2.6015 2.6597 2.6656 9.4294 9.4364 10.8905 10.9996 11.5632 11.6632 12.1050 12.2077 k =-0.3098 0.3343 0.5957 ( 2489 PWs) bands (ev): -16.7900 -16.7890 -16.0964 -16.0845 -14.8152 -14.7977 -14.7327 -14.7206 -6.1649 -6.1626 -4.4512 -4.4038 -3.0098 -3.0035 -2.6432 -2.5902 -0.4898 -0.4738 0.1044 0.1082 0.5303 0.5355 1.0440 1.0529 1.5610 1.5776 1.8302 1.8351 2.5968 2.6017 2.6615 2.6674 9.4360 9.4429 10.8813 10.9904 11.5515 11.6517 12.1092 12.2114 k =-0.3166 0.3416 0.5857 ( 2488 PWs) bands (ev): -16.7953 -16.7943 -16.0900 -16.0782 -14.8171 -14.8002 -14.7317 -14.7192 -6.1670 -6.1645 -4.4325 -4.3856 -3.0296 -3.0235 -2.6366 -2.5838 -0.4841 -0.4678 0.0962 0.0992 0.5545 0.5611 1.0443 1.0529 1.5284 1.5469 1.8256 1.8303 2.5973 2.6019 2.6628 2.6687 9.4413 9.4482 10.8754 10.9847 11.5404 11.6408 12.1126 12.2143 k =-0.3234 0.3489 0.5757 ( 2485 PWs) bands (ev): -16.7999 -16.7989 -16.0845 -16.0727 -14.8186 -14.8025 -14.7308 -14.7179 -6.1689 -6.1663 -4.4161 -4.3697 -3.0485 -3.0401 -2.6305 -2.5779 -0.4779 -0.4611 0.0854 0.0884 0.5805 0.5886 1.0419 1.0504 1.4986 1.5190 1.8227 1.8271 2.5979 2.6022 2.6637 2.6695 9.4454 9.4522 10.8730 10.9826 11.5299 11.6304 12.1150 12.2162 k =-0.3302 0.3563 0.5657 ( 2487 PWs) bands (ev): -16.8038 -16.8027 -16.0799 -16.0682 -14.8198 -14.8045 -14.7300 -14.7168 -6.1706 -6.1678 -4.4023 -4.3563 -3.0656 -3.0537 -2.6247 -2.5725 -0.4711 -0.4539 0.0727 0.0762 0.6075 0.6171 1.0364 1.0451 1.4721 1.4944 1.8217 1.8256 2.5985 2.6025 2.6642 2.6699 9.4481 9.4547 10.8740 10.9840 11.5201 11.6206 12.1164 12.2171 k =-0.3370 0.3636 0.5557 ( 2488 PWs) bands (ev): -16.8068 -16.8057 -16.0762 -16.0646 -14.8207 -14.8061 -14.7294 -14.7159 -6.1719 -6.1691 -4.3913 -4.3457 -3.0802 -3.0643 -2.6195 -2.5677 -0.4640 -0.4464 0.0586 0.0629 0.6347 0.6458 1.0277 1.0369 1.4495 1.4733 1.8225 1.8260 2.5992 2.6029 2.6642 2.6698 9.4494 9.4559 10.8785 10.9890 11.5109 11.6113 12.1166 12.2169 k =-0.3438 0.3709 0.5457 ( 2488 PWs) bands (ev): -16.8089 -16.8079 -16.0736 -16.0621 -14.8213 -14.8075 -14.7290 -14.7151 -6.1729 -6.1699 -4.3835 -4.3383 -3.0921 -3.0719 -2.6147 -2.5634 -0.4565 -0.4384 0.0436 0.0487 0.6616 0.6741 1.0160 1.0257 1.4313 1.4564 1.8253 1.8283 2.6000 2.6034 2.6638 2.6693 9.4495 9.4557 10.8864 10.9974 11.5025 11.6027 12.1158 12.2156 k =-0.3506 0.3783 0.5357 ( 2491 PWs) bands (ev): -16.8102 -16.8092 -16.0721 -16.0605 -14.8215 -14.8086 -14.7287 -14.7145 -6.1734 -6.1704 -4.3790 -4.3340 -3.1008 -3.0764 -2.6104 -2.5598 -0.4486 -0.4302 0.0280 0.0337 0.6875 0.7014 1.0015 1.0115 1.4179 1.4436 1.8299 1.8324 2.6009 2.6041 2.6629 2.6684 9.4483 9.4543 10.8976 11.0092 11.4949 11.5948 12.1137 12.2133 k =-0.3574 0.3856 0.5257 ( 2491 PWs) bands (ev): -16.8107 -16.8096 -16.0716 -16.0600 -14.8213 -14.8093 -14.7286 -14.7141 -6.1735 -6.1704 -4.3779 -4.3331 -3.1064 -3.0777 -2.6067 -2.5567 -0.4406 -0.4216 0.0118 0.0181 0.7117 0.7272 0.9846 0.9947 1.4094 1.4354 1.8364 1.8383 2.6019 2.6049 2.6617 2.6671 9.4458 9.4516 10.9119 11.0243 11.4882 11.5875 12.1106 12.2098 k =-0.3574 0.3856 0.5257 ( 2491 PWs) bands (ev): -16.8107 -16.8096 -16.0716 -16.0600 -14.8213 -14.8093 -14.7286 -14.7141 -6.1735 -6.1704 -4.3779 -4.3331 -3.1064 -3.0777 -2.6067 -2.5567 -0.4406 -0.4216 0.0118 0.0181 0.7117 0.7272 0.9846 0.9947 1.4094 1.4354 1.8364 1.8383 2.6019 2.6049 2.6617 2.6671 9.4458 9.4516 10.9119 11.0243 11.4882 11.5875 12.1106 12.2098 k =-0.3504 0.3780 0.5154 ( 2491 PWs) bands (ev): -16.8298 -16.8286 -16.0524 -16.0407 -14.8207 -14.8086 -14.7213 -14.7062 -6.2068 -6.2034 -4.3666 -4.3214 -3.1312 -3.1017 -2.5932 -2.5423 -0.4659 -0.4466 0.0010 0.0071 0.7390 0.7542 1.0014 1.0111 1.4256 1.4508 1.8850 1.8869 2.5869 2.5902 2.6481 2.6534 9.4279 9.4337 10.9037 11.0162 11.5106 11.6121 12.1542 12.2538 k =-0.3434 0.3705 0.5051 ( 2479 PWs) bands (ev): -16.8503 -16.8490 -16.0316 -16.0197 -14.8199 -14.8077 -14.7136 -14.6980 -6.2419 -6.2383 -4.3542 -4.3088 -3.1564 -3.1261 -2.5800 -2.5283 -0.4893 -0.4697 -0.0076 -0.0016 0.7674 0.7823 1.0186 1.0280 1.4402 1.4646 1.9317 1.9336 2.5715 2.5752 2.6337 2.6388 9.4102 9.4160 10.8967 11.0095 11.5335 11.6371 12.1966 12.2967 k =-0.3364 0.3629 0.4948 ( 2487 PWs) bands (ev): -16.8720 -16.8706 -16.0092 -15.9973 -14.8189 -14.8066 -14.7057 -14.6896 -6.2788 -6.2751 -4.3409 -4.2953 -3.1820 -3.1509 -2.5673 -2.5150 -0.5108 -0.4910 -0.0137 -0.0078 0.7966 0.8112 1.0362 1.0452 1.4530 1.4765 1.9764 1.9782 2.5559 2.5599 2.6187 2.6236 9.3925 9.3983 10.8911 11.0043 11.5568 11.6623 12.2376 12.3381 k =-0.3294 0.3553 0.4845 ( 2487 PWs) bands (ev): -16.8948 -16.8934 -15.9855 -15.9735 -14.8177 -14.8054 -14.6976 -14.6810 -6.3174 -6.3135 -4.3268 -4.2812 -3.2078 -3.1760 -2.5551 -2.5023 -0.5305 -0.5104 -0.0171 -0.0115 0.8266 0.8410 1.0540 1.0627 1.4639 1.4867 2.0187 2.0205 2.5401 2.5445 2.6032 2.6078 9.3748 9.3806 10.8870 11.0006 11.5802 11.6876 12.2770 12.3778 k =-0.3223 0.3478 0.4742 ( 2483 PWs) bands (ev): -16.9188 -16.9173 -15.9603 -15.9483 -14.8162 -14.8039 -14.6891 -14.6722 -6.3574 -6.3534 -4.3121 -4.2666 -3.2338 -3.2014 -2.5436 -2.4904 -0.5483 -0.5280 -0.0178 -0.0123 0.8572 0.8714 1.0721 1.0806 1.4731 1.4950 2.0586 2.0602 2.5243 2.5290 2.5873 2.5916 9.3571 9.3629 10.8843 10.9986 11.6036 11.7129 12.3145 12.4156 k =-0.3153 0.3402 0.4639 ( 2487 PWs) bands (ev): -16.9436 -16.9421 -15.9339 -15.9218 -14.8146 -14.8022 -14.6805 -14.6632 -6.3989 -6.3948 -4.2970 -4.2515 -3.2599 -3.2268 -2.5328 -2.4793 -0.5645 -0.5439 -0.0155 -0.0102 0.8885 0.9023 1.0903 1.0985 1.4805 1.5015 2.0955 2.0970 2.5086 2.5135 2.5714 2.5753 9.3394 9.3451 10.8832 10.9982 11.6269 11.7379 12.3498 12.4512 k =-0.3083 0.3327 0.4536 ( 2491 PWs) bands (ev): -16.9693 -16.9678 -15.9062 -15.8941 -14.8127 -14.8004 -14.6717 -14.6541 -6.4416 -6.4374 -4.2814 -4.2362 -3.2860 -3.2524 -2.5228 -2.4690 -0.5790 -0.5583 -0.0102 -0.0050 0.9202 0.9337 1.1085 1.1166 1.4860 1.5062 2.1292 2.1305 2.4932 2.4982 2.5556 2.5591 9.3215 9.3271 10.8838 10.9995 11.6499 11.7625 12.3829 12.4845 k =-0.3013 0.3251 0.4433 ( 2491 PWs) bands (ev): -16.9958 -16.9942 -15.8774 -15.8653 -14.8106 -14.7983 -14.6626 -14.6449 -6.4854 -6.4811 -4.2657 -4.2208 -3.3121 -3.2779 -2.5137 -2.4597 -0.5918 -0.5710 -0.0018 0.0032 0.9523 0.9655 1.1268 1.1347 1.4898 1.5091 2.1592 2.1603 2.4784 2.4834 2.5402 2.5433 9.3033 9.3089 10.8859 11.0025 11.6723 11.7865 12.4134 12.5152 k =-0.2943 0.3175 0.4330 ( 2491 PWs) bands (ev): -17.0228 -17.0213 -15.8476 -15.8354 -14.8083 -14.7961 -14.6535 -14.6355 -6.5301 -6.5258 -4.2499 -4.2053 -3.3381 -3.3033 -2.5055 -2.4514 -0.6032 -0.5823 0.0098 0.0147 0.9846 0.9975 1.1450 1.1528 1.4918 1.5103 2.1844 2.1860 2.4646 2.4693 2.5258 2.5285 9.2848 9.2903 10.8897 11.0073 11.6940 11.8096 12.4414 12.5432 k =-0.2873 0.3100 0.4227 ( 2491 PWs) bands (ev): -17.0505 -17.0489 -15.8167 -15.8045 -14.8058 -14.7937 -14.6441 -14.6260 -6.5757 -6.5714 -4.2340 -4.1898 -3.3638 -3.3286 -2.4983 -2.4442 -0.6131 -0.5921 0.0245 0.0293 1.0170 1.0296 1.1631 1.1708 1.4922 1.5098 2.2043 2.2069 2.4520 2.4561 2.5128 2.5152 9.2659 9.2712 10.8950 11.0137 11.7149 11.8318 12.4665 12.5683 k =-0.2803 0.3024 0.4123 ( 2491 PWs) bands (ev): -17.0785 -17.0770 -15.7849 -15.7727 -14.8032 -14.7912 -14.6347 -14.6164 -6.6220 -6.6177 -4.2183 -4.1745 -3.3893 -3.3537 -2.4922 -2.4381 -0.6216 -0.6006 0.0424 0.0472 1.0493 1.0616 1.1811 1.1886 1.4910 1.5077 2.2181 2.2223 2.4406 2.4442 2.5022 2.5042 9.2464 9.2516 10.9019 11.0218 11.7348 11.8528 12.4888 12.5904 k =-0.2733 0.2949 0.4020 ( 2497 PWs) bands (ev): -17.1070 -17.1055 -15.7522 -15.7400 -14.8003 -14.7885 -14.6251 -14.6068 -6.6688 -6.6645 -4.2027 -4.1594 -3.4145 -3.3785 -2.4872 -2.4332 -0.6288 -0.6078 0.0634 0.0681 1.0812 1.0931 1.1990 1.2062 1.4883 1.5042 2.2255 2.2316 2.4300 2.4333 2.4949 2.4963 9.2262 9.2313 10.9103 11.0315 11.7535 11.8725 12.5082 12.6095 k =-0.2663 0.2873 0.3917 ( 2497 PWs) bands (ev): -17.1357 -17.1343 -15.7188 -15.7066 -14.7974 -14.7857 -14.6155 -14.5971 -6.7161 -6.7119 -4.1873 -4.1446 -3.4392 -3.4029 -2.4834 -2.4295 -0.6347 -0.6138 0.0874 0.0921 1.1124 1.1238 1.2169 1.2239 1.4844 1.4994 2.2268 2.2348 2.4195 2.4228 2.4916 2.4925 9.2053 9.2101 10.9199 11.0425 11.7709 11.8906 12.5249 12.6255 k =-0.2593 0.2797 0.3814 ( 2493 PWs) bands (ev): -17.1646 -17.1632 -15.6847 -15.6725 -14.7943 -14.7828 -14.6058 -14.5874 -6.7637 -6.7596 -4.1721 -4.1301 -3.4635 -3.4269 -2.4808 -2.4272 -0.6393 -0.6185 0.1142 0.1189 1.1422 1.1529 1.2353 1.2420 1.4793 1.4935 2.2227 2.2326 2.4088 2.4121 2.4919 2.4931 9.1834 9.1881 10.9308 11.0548 11.7868 11.9072 12.5388 12.6385 k =-0.2523 0.2722 0.3711 ( 2493 PWs) bands (ev): -17.1935 -17.1923 -15.6500 -15.6378 -14.7910 -14.7797 -14.5961 -14.5777 -6.8115 -6.8075 -4.1573 -4.1159 -3.4873 -3.4505 -2.4795 -2.4261 -0.6427 -0.6220 0.1438 0.1485 1.1696 1.1796 1.2546 1.2609 1.4735 1.4867 2.2146 2.2260 2.3977 2.4010 2.4952 2.4972 9.1605 9.1650 10.9426 11.0681 11.8014 11.9220 12.5502 12.6487 k =-0.2453 0.2646 0.3608 ( 2495 PWs) bands (ev): -17.2226 -17.2213 -15.6147 -15.6026 -14.7877 -14.7766 -14.5863 -14.5681 -6.8594 -6.8555 -4.1428 -4.1021 -3.5105 -3.4735 -2.4795 -2.4264 -0.6449 -0.6244 0.1758 0.1805 1.1937 1.2027 1.2756 1.2816 1.4671 1.4795 2.2039 2.2163 2.3864 2.3897 2.5003 2.5033 9.1364 9.1407 10.9552 11.0822 11.8144 11.9351 12.5594 12.6562 k =-0.2383 0.2571 0.3505 ( 2495 PWs) bands (ev): -17.2515 -17.2504 -15.5790 -15.5669 -14.7843 -14.7734 -14.5765 -14.5584 -6.9074 -6.9036 -4.1285 -4.0886 -3.5331 -3.4960 -2.4808 -2.4281 -0.6460 -0.6257 0.2101 0.2146 1.2133 1.2215 1.2983 1.3046 1.4610 1.4725 2.1915 2.2049 2.3753 2.3786 2.5064 2.5101 9.1110 9.1152 10.9681 11.0966 11.8261 11.9464 12.5666 12.6614 k =-0.2312 0.2495 0.3402 ( 2501 PWs) bands (ev): -17.2804 -17.2793 -15.5429 -15.5309 -14.7807 -14.7701 -14.5668 -14.5489 -6.9552 -6.9516 -4.1146 -4.0755 -3.5550 -3.5178 -2.4836 -2.4312 -0.6460 -0.6259 0.2462 0.2507 1.2282 1.2359 1.3220 1.3290 1.4558 1.4666 2.1785 2.1925 2.3645 2.3677 2.5125 2.5167 9.0843 9.0883 10.9812 11.1111 11.8364 11.9562 12.5723 12.6645 k =-0.2242 0.2419 0.3299 ( 2501 PWs) bands (ev): -17.3091 -17.3080 -15.5064 -15.4945 -14.7771 -14.7667 -14.5571 -14.5394 -7.0028 -6.9994 -4.1010 -4.0628 -3.5761 -3.5390 -2.4877 -2.4357 -0.6448 -0.6250 0.2839 0.2883 1.2388 1.2463 1.3447 1.3526 1.4536 1.4636 2.1655 2.1800 2.3543 2.3574 2.5179 2.5226 9.0562 9.0600 10.9939 11.1250 11.8458 11.9645 12.5767 12.6659 k =-0.2172 0.2344 0.3196 ( 2505 PWs) bands (ev): -17.3375 -17.3365 -15.4698 -15.4579 -14.7735 -14.7633 -14.5475 -14.5299 -7.0502 -7.0469 -4.0877 -4.0503 -3.5965 -3.5594 -2.4931 -2.4417 -0.6426 -0.6230 0.3226 0.3269 1.2458 1.2533 1.3630 1.3716 1.4574 1.4667 2.1529 2.1678 2.3447 2.3477 2.5223 2.5274 9.0265 9.0302 11.0060 11.1379 11.8545 11.9719 12.5803 12.6661 k =-0.2102 0.2268 0.3093 ( 2507 PWs) bands (ev): -17.3655 -17.3646 -15.4329 -15.4212 -14.7698 -14.7599 -14.5379 -14.5207 -7.0971 -7.0940 -4.0747 -4.0382 -3.6161 -3.5791 -2.5000 -2.4491 -0.6394 -0.6201 0.3619 0.3661 1.2497 1.2572 1.3736 1.3823 1.4706 1.4792 2.1411 2.1562 2.3360 2.3389 2.5254 2.5307 8.9954 8.9988 11.0168 11.1492 11.8630 11.9785 12.5835 12.6653 k =-0.2032 0.2193 0.2989 ( 2511 PWs) bands (ev): -17.3932 -17.3924 -15.3961 -15.3845 -14.7661 -14.7565 -14.5285 -14.5115 -7.1436 -7.1407 -4.0620 -4.0264 -3.6348 -3.5980 -2.5082 -2.4579 -0.6351 -0.6161 0.4012 0.4053 1.2511 1.2585 1.3771 1.3851 1.4928 1.5008 2.1303 2.1455 2.3282 2.3310 2.5270 2.5325 8.9626 8.9659 11.0259 11.1581 11.8719 11.9851 12.5866 12.6641 k =-0.1962 0.2117 0.2886 ( 2509 PWs) bands (ev): -17.4205 -17.4197 -15.3592 -15.3477 -14.7624 -14.7530 -14.5191 -14.5025 -7.1896 -7.1868 -4.0495 -4.0149 -3.6526 -3.6160 -2.5177 -2.4680 -0.6299 -0.6112 0.4399 0.4439 1.2501 1.2573 1.3767 1.3840 1.5204 1.5281 2.1205 2.1358 2.3213 2.3241 2.5271 2.5328 8.9282 8.9314 11.0328 11.1640 11.8818 11.9922 12.5898 12.6628 k =-0.1892 0.2041 0.2783 ( 2509 PWs) bands (ev): -17.4472 -17.4466 -15.3225 -15.3111 -14.7587 -14.7496 -14.5099 -14.4936 -7.2349 -7.2323 -4.0372 -4.0036 -3.6695 -3.6332 -2.5285 -2.4795 -0.6237 -0.6054 0.4772 0.4811 1.2472 1.2541 1.3755 1.3821 1.5506 1.5583 2.1118 2.1271 2.3156 2.3182 2.5256 2.5313 8.8923 8.8953 11.0370 11.1664 11.8934 12.0004 12.5933 12.6616 k =-0.1822 0.1966 0.2680 ( 2521 PWs) bands (ev): -17.4735 -17.4728 -15.2859 -15.2748 -14.7550 -14.7462 -14.5009 -14.4850 -7.2794 -7.2771 -4.0252 -3.9925 -3.6855 -3.6495 -2.5406 -2.4923 -0.6166 -0.5987 0.5123 0.5161 1.2425 1.2491 1.3754 1.3814 1.5822 1.5900 2.1041 2.1193 2.3109 2.3135 2.5224 2.5283 8.8547 8.8576 11.0382 11.1647 11.9074 12.0102 12.5974 12.6608 k =-0.1752 0.1890 0.2577 ( 2521 PWs) bands (ev): -17.4991 -17.4985 -15.2496 -15.2387 -14.7513 -14.7428 -14.4920 -14.4765 -7.3232 -7.3210 -4.0133 -3.9817 -3.7004 -3.6650 -2.5539 -2.5063 -0.6087 -0.5912 0.5445 0.5481 1.2364 1.2425 1.3776 1.3831 1.6145 1.6224 2.0974 2.1124 2.3074 2.3100 2.5178 2.5237 8.8157 8.8184 11.0361 11.1588 11.9241 12.0224 12.6020 12.6607 k =-0.1682 0.1815 0.2474 ( 2513 PWs) bands (ev): -17.5240 -17.5235 -15.2137 -15.2030 -14.7477 -14.7395 -14.4834 -14.4683 -7.3661 -7.3641 -4.0017 -3.9711 -3.7143 -3.6794 -2.5682 -2.5215 -0.6000 -0.5830 0.5729 0.5764 1.2290 1.2345 1.3832 1.3882 1.6471 1.6551 2.0914 2.1062 2.3050 2.3076 2.5117 2.5177 8.7752 8.7778 11.0305 11.1484 11.9441 12.0372 12.6073 12.6613 k =-0.1612 0.1739 0.2371 ( 2515 PWs) bands (ev): -17.5483 -17.5479 -15.1783 -15.1677 -14.7441 -14.7362 -14.4749 -14.4603 -7.4080 -7.4062 -3.9903 -3.9608 -3.7271 -3.6930 -2.5836 -2.5378 -0.5905 -0.5740 0.5968 0.6002 1.2204 1.2254 1.3931 1.3976 1.6796 1.6880 2.0861 2.1006 2.3037 2.3064 2.5043 2.5102 8.7335 8.7359 11.0214 11.1338 11.9673 12.0549 12.6132 12.6627 k =-0.1542 0.1663 0.2268 ( 2511 PWs) bands (ev): -17.5719 -17.5715 -15.1434 -15.1331 -14.7406 -14.7330 -14.4667 -14.4525 -7.4488 -7.4472 -3.9790 -3.9506 -3.7389 -3.7056 -2.5999 -2.5551 -0.5804 -0.5643 0.6157 0.6190 1.2107 1.2152 1.4079 1.4119 1.7121 1.7207 2.0813 2.0956 2.3033 2.3063 2.4955 2.5014 8.6905 8.6928 11.0091 11.1153 11.9937 12.0757 12.6198 12.6649 k =-0.1472 0.1588 0.2165 ( 2505 PWs) bands (ev): -17.5946 -17.5943 -15.1092 -15.0991 -14.7371 -14.7299 -14.4587 -14.4450 -7.4886 -7.4871 -3.9680 -3.9406 -3.7496 -3.7172 -2.6170 -2.5732 -0.5697 -0.5541 0.6294 0.6325 1.2001 1.2042 1.4279 1.4313 1.7442 1.7532 2.0770 2.0909 2.3039 2.3072 2.4857 2.4916 8.6466 8.6488 10.9936 11.0934 12.0232 12.0996 12.6270 12.6680 k =-0.1402 0.1512 0.2062 ( 2507 PWs) bands (ev): -17.6166 -17.6163 -15.0757 -15.0659 -14.7337 -14.7269 -14.4509 -14.4378 -7.5271 -7.5258 -3.9573 -3.9309 -3.7593 -3.7279 -2.6349 -2.5921 -0.5584 -0.5434 0.6378 0.6410 1.1888 1.1925 1.4528 1.4556 1.7759 1.7853 2.0729 2.0866 2.3052 2.3089 2.4749 2.4806 8.6019 8.6039 10.9755 11.0686 12.0555 12.1263 12.6347 12.6719 k =-0.1331 0.1436 0.1959 ( 2511 PWs) bands (ev): -17.6377 -17.6374 -15.0431 -15.0336 -14.7304 -14.7239 -14.4435 -14.4309 -7.5644 -7.5633 -3.9468 -3.9215 -3.7678 -3.7376 -2.6533 -2.6117 -0.5468 -0.5323 0.6414 0.6445 1.1771 1.1804 1.4823 1.4846 1.8071 1.8170 2.0691 2.0826 2.3071 2.3113 2.4631 2.4688 8.5565 8.5584 10.9551 11.0417 12.0902 12.1558 12.6429 12.6765 k =-0.1261 0.1361 0.1856 ( 2511 PWs) bands (ev): -17.6579 -17.6577 -15.0114 -15.0022 -14.7273 -14.7211 -14.4363 -14.4243 -7.6003 -7.5993 -3.9366 -3.9123 -3.7752 -3.7464 -2.6721 -2.6317 -0.5347 -0.5208 0.6406 0.6438 1.1650 1.1680 1.5157 1.5176 1.8376 1.8482 2.0656 2.0789 2.3095 2.3141 2.4508 2.4563 8.5108 8.5126 10.9330 11.0131 12.1270 12.1877 12.6515 12.6818 k =-0.1191 0.1285 0.1752 ( 2511 PWs) bands (ev): -17.6772 -17.6770 -14.9807 -14.9719 -14.7242 -14.7184 -14.4294 -14.4180 -7.6348 -7.6340 -3.9267 -3.9035 -3.7814 -3.7542 -2.6912 -2.6522 -0.5224 -0.5091 0.6362 0.6393 1.1528 1.1556 1.5522 1.5537 1.8674 1.8787 2.0623 2.0757 2.3122 2.3173 2.4378 2.4432 8.4649 8.4667 10.9096 10.9835 12.1655 12.2216 12.6605 12.6878 k =-0.1121 0.1210 0.1649 ( 2499 PWs) bands (ev): -17.6955 -17.6954 -14.9512 -14.9427 -14.7212 -14.7158 -14.4228 -14.4120 -7.6678 -7.6671 -3.9172 -3.8950 -3.7866 -3.7611 -2.7105 -2.6728 -0.5100 -0.4973 0.6289 0.6319 1.1406 1.1432 1.5910 1.5922 1.8962 1.9084 2.0593 2.0729 2.3150 2.3205 2.4246 2.4298 8.4193 8.4210 10.8855 10.9534 12.2052 12.2573 12.6698 12.6943 k =-0.1051 0.1134 0.1546 ( 2495 PWs) bands (ev): -17.7129 -17.7128 -14.9229 -14.9148 -14.7184 -14.7133 -14.4166 -14.4063 -7.6992 -7.6986 -3.9082 -3.8869 -3.7906 -3.7672 -2.7297 -2.6935 -0.4975 -0.4854 0.6192 0.6222 1.1287 1.1310 1.6311 1.6322 1.9238 1.9372 2.0567 2.0708 2.3178 2.3237 2.4112 2.4161 8.3742 8.3757 10.8609 10.9232 12.2459 12.2943 12.6794 12.7012 k =-0.0981 0.1058 0.1443 ( 2495 PWs) bands (ev): -17.7293 -17.7292 -14.8959 -14.8882 -14.7156 -14.7109 -14.4106 -14.4010 -7.7290 -7.7285 -3.8997 -3.8793 -3.7936 -3.7723 -2.7487 -2.7141 -0.4851 -0.4737 0.6079 0.6108 1.1171 1.1192 1.6719 1.6729 1.9498 1.9646 2.0548 2.0697 2.3204 2.3266 2.3977 2.4025 8.3298 8.3312 10.8365 10.8933 12.2872 12.3321 12.6892 12.7086 k =-0.0911 0.0983 0.1340 ( 2501 PWs) bands (ev): -17.7446 -17.7446 -14.8703 -14.8630 -14.7130 -14.7087 -14.4051 -14.3961 -7.7570 -7.7566 -3.8918 -3.8721 -3.7955 -3.7766 -2.7673 -2.7345 -0.4728 -0.4621 0.5955 0.5982 1.1059 1.1078 1.7127 1.7136 1.9734 1.9900 2.0543 2.0704 2.3225 2.3291 2.3845 2.3889 8.2865 8.2879 10.8125 10.8641 12.3287 12.3705 12.6992 12.7162 k =-0.0841 0.0907 0.1237 ( 2505 PWs) bands (ev): -17.7590 -17.7589 -14.8463 -14.8394 -14.7106 -14.7066 -14.3998 -14.3915 -7.7833 -7.7830 -3.8846 -3.8655 -3.7964 -3.7801 -2.7854 -2.7544 -0.4608 -0.4508 0.5824 0.5850 1.0953 1.0970 1.7527 1.7536 1.9934 2.0112 2.0573 2.0739 2.3242 2.3310 2.3716 2.3758 8.2447 8.2459 10.7892 10.8360 12.3699 12.4090 12.7094 12.7243 k =-0.0771 0.0832 0.1134 ( 2497 PWs) bands (ev): -17.7722 -17.7721 -14.8238 -14.8173 -14.7082 -14.7046 -14.3949 -14.3873 -7.8078 -7.8075 -3.8780 -3.8595 -3.7964 -3.7828 -2.8027 -2.7737 -0.4492 -0.4399 0.5691 0.5715 1.0853 1.0869 1.7913 1.7922 2.0083 2.0241 2.0679 2.0819 2.3252 2.3322 2.3594 2.3632 8.2047 8.2058 10.7670 10.8092 12.4107 12.4471 12.7198 12.7327 k =-0.0701 0.0756 0.1031 ( 2503 PWs) bands (ev): -17.7843 -17.7843 -14.8030 -14.7970 -14.7060 -14.7027 -14.3904 -14.3834 -7.8303 -7.8302 -3.8721 -3.8541 -3.7956 -3.7846 -2.8192 -2.7922 -0.4380 -0.4296 0.5560 0.5582 1.0760 1.0774 1.8281 1.8289 2.0174 2.0285 2.0861 2.0950 2.3254 2.3323 2.3480 2.3514 8.1667 8.1678 10.7461 10.7839 12.4504 12.4843 12.7304 12.7414 k =-0.0631 0.0680 0.0928 ( 2495 PWs) bands (ev): -17.7954 -17.7953 -14.7840 -14.7785 -14.7038 -14.7010 -14.3863 -14.3799 -7.8509 -7.8508 -3.8668 -3.8494 -3.7943 -3.7858 -2.8345 -2.8098 -0.4275 -0.4199 0.5433 0.5453 1.0675 1.0687 1.8625 1.8633 2.0219 2.0291 2.1074 2.1118 2.3244 2.3310 2.3379 2.3410 8.1312 8.1322 10.7269 10.7603 12.4885 12.5200 12.7415 12.7507 k =-0.0561 0.0605 0.0825 ( 2491 PWs) bands (ev): -17.8053 -17.8053 -14.7669 -14.7618 -14.7018 -14.6993 -14.3825 -14.3769 -7.8695 -7.8694 -3.8622 -3.8455 -3.7925 -3.7863 -2.8487 -2.8262 -0.4178 -0.4109 0.5313 0.5331 1.0598 1.0608 1.8941 1.8948 2.0238 2.0284 2.1290 2.1304 2.3215 2.3270 2.3290 2.3342 8.0985 8.0994 10.7093 10.7386 12.5246 12.5534 12.7530 12.7606 k =-0.0491 0.0529 0.0722 ( 2491 PWs) bands (ev): -17.8141 -17.8140 -14.7518 -14.7472 -14.6998 -14.6977 -14.3791 -14.3742 -7.8860 -7.8860 -3.8580 -3.8424 -3.7904 -3.7862 -2.8614 -2.8414 -0.4088 -0.4027 0.5202 0.5219 1.0529 1.0538 1.9225 1.9231 2.0244 2.0273 2.1493 2.1503 2.3155 2.3199 2.3233 2.3305 8.0688 8.0696 10.6936 10.7190 12.5578 12.5839 12.7652 12.7712 k =-0.0420 0.0454 0.0619 ( 2487 PWs) bands (ev): -17.8217 -17.8217 -14.7387 -14.7347 -14.6977 -14.6961 -14.3761 -14.3719 -7.9004 -7.9004 -3.8543 -3.8400 -3.7883 -3.7856 -2.8725 -2.8551 -0.4008 -0.3956 0.5103 0.5117 1.0469 1.0477 1.9474 1.9478 2.0245 2.0263 2.1680 2.1704 2.3089 2.3123 2.3194 2.3267 8.0425 8.0431 10.6800 10.7016 12.5875 12.6105 12.7781 12.7828 k =-0.0350 0.0378 0.0515 ( 2489 PWs) bands (ev): -17.8282 -17.8282 -14.7279 -14.7244 -14.6956 -14.6944 -14.3736 -14.3700 -7.9127 -7.9127 -3.8510 -3.8384 -3.7863 -3.7847 -2.8819 -2.8672 -0.3938 -0.3894 0.5017 0.5029 1.0418 1.0424 1.9683 1.9685 2.0245 2.0256 2.1858 2.1894 2.3029 2.3059 2.3149 2.3220 8.0197 8.0202 10.6686 10.6864 12.6132 12.6326 12.7916 12.7951 k =-0.0280 0.0302 0.0412 ( 2497 PWs) bands (ev): -17.8335 -17.8335 -14.7195 -14.7167 -14.6932 -14.6924 -14.3714 -14.3685 -7.9228 -7.9228 -3.8480 -3.8375 -3.7845 -3.7837 -2.8895 -2.8776 -0.3878 -0.3843 0.4945 0.4954 1.0376 1.0381 1.9849 1.9850 2.0249 2.0255 2.2025 2.2069 2.2980 2.3006 2.3097 2.3163 8.0007 8.0012 10.6594 10.6735 12.6342 12.6499 12.8053 12.8078 k =-0.0210 0.0227 0.0309 ( 2485 PWs) bands (ev): -17.8376 -17.8376 -14.7134 -14.7113 -14.6907 -14.6903 -14.3696 -14.3674 -7.9307 -7.9307 -3.8454 -3.8373 -3.7831 -3.7827 -2.8952 -2.8862 -0.3830 -0.3804 0.4888 0.4895 1.0343 1.0347 1.9969 1.9970 2.0260 2.0263 2.2178 2.2226 2.2942 2.2967 2.3040 2.3098 7.9858 7.9862 10.6525 10.6631 12.6506 12.6623 12.8180 12.8199 k =-0.0140 0.0151 0.0206 ( 2481 PWs) bands (ev): -17.8406 -17.8406 -14.7095 -14.7081 -14.6884 -14.6883 -14.3682 -14.3668 -7.9363 -7.9363 -3.8431 -3.8375 -3.7820 -3.7818 -2.8989 -2.8928 -0.3794 -0.3777 0.4847 0.4852 1.0320 1.0323 2.0042 2.0044 2.0279 2.0281 2.2310 2.2357 2.2913 2.2939 2.2985 2.3026 7.9751 7.9753 10.6481 10.6551 12.6626 12.6703 12.8286 12.8299 k =-0.0070 0.0076 0.0103 ( 2481 PWs) bands (ev): -17.8424 -17.8424 -14.7072 -14.7066 -14.6868 -14.6867 -14.3672 -14.3665 -7.9397 -7.9397 -3.8411 -3.8383 -3.7813 -3.7813 -2.9005 -2.8975 -0.3771 -0.3762 0.4823 0.4825 1.0306 1.0308 2.0077 2.0079 2.0299 2.0300 2.2414 2.2446 2.2893 2.2922 2.2946 2.2960 7.9686 7.9687 10.6461 10.6497 12.6703 12.6741 12.8358 12.8365 k = 0.0000 0.0000 0.0000 ( 2479 PWs) bands (ev): -17.8430 -17.8430 -14.7063 -14.7063 -14.6862 -14.6862 -14.3667 -14.3667 -7.9408 -7.9408 -3.8395 -3.8395 -3.7811 -3.7811 -2.9000 -2.9000 -0.3760 -0.3760 0.4815 0.4815 1.0302 1.0302 2.0088 2.0088 2.0308 2.0308 2.2467 2.2467 2.2900 2.2900 2.2931 2.2931 7.9665 7.9665 10.6467 10.6467 12.6741 12.6741 12.8386 12.8386 k = 0.0000 0.0000 0.0000 ( 2479 PWs) bands (ev): -17.8430 -17.8430 -14.7063 -14.7063 -14.6862 -14.6862 -14.3667 -14.3667 -7.9408 -7.9408 -3.8395 -3.8395 -3.7811 -3.7811 -2.9000 -2.9000 -0.3760 -0.3760 0.4815 0.4815 1.0302 1.0302 2.0088 2.0088 2.0308 2.0308 2.2467 2.2467 2.2900 2.2900 2.2931 2.2931 7.9665 7.9665 10.6467 10.6467 12.6741 12.6741 12.8386 12.8386 k = 0.0106 0.0099 0.0000 ( 2479 PWs) bands (ev): -17.8423 -17.8423 -14.7064 -14.7064 -14.6863 -14.6863 -14.3682 -14.3682 -7.9390 -7.9390 -3.8386 -3.8386 -3.7802 -3.7802 -2.9012 -2.9012 -0.3753 -0.3753 0.4822 0.4822 1.0293 1.0293 2.0074 2.0074 2.0294 2.0294 2.2447 2.2447 2.2904 2.2904 2.2940 2.2940 7.9689 7.9689 10.6479 10.6479 12.6719 12.6719 12.8362 12.8362 k = 0.0213 0.0197 0.0000 ( 2483 PWs) bands (ev): -17.8403 -17.8403 -14.7068 -14.7068 -14.6867 -14.6867 -14.3729 -14.3729 -7.9335 -7.9335 -3.8359 -3.8359 -3.7774 -3.7774 -2.9048 -2.9048 -0.3733 -0.3733 0.4842 0.4842 1.0264 1.0264 2.0035 2.0035 2.0253 2.0253 2.2386 2.2386 2.2919 2.2919 2.2964 2.2964 7.9763 7.9763 10.6514 10.6514 12.6653 12.6653 12.8292 12.8292 k = 0.0319 0.0296 0.0000 ( 2482 PWs) bands (ev): -17.8369 -17.8369 -14.7075 -14.7075 -14.6873 -14.6873 -14.3806 -14.3806 -7.9245 -7.9245 -3.8314 -3.8314 -3.7729 -3.7729 -2.9108 -2.9108 -0.3699 -0.3699 0.4876 0.4876 1.0216 1.0216 1.9969 1.9969 2.0185 2.0185 2.2285 2.2285 2.2945 2.2945 2.3001 2.3001 7.9885 7.9885 10.6574 10.6574 12.6545 12.6545 12.8176 12.8176 k = 0.0426 0.0394 0.0000 ( 2490 PWs) bands (ev): -17.8322 -17.8322 -14.7083 -14.7083 -14.6882 -14.6882 -14.3914 -14.3914 -7.9118 -7.9118 -3.8251 -3.8251 -3.7666 -3.7666 -2.9191 -2.9191 -0.3651 -0.3651 0.4922 0.4922 1.0149 1.0149 1.9878 1.9878 2.0091 2.0091 2.2143 2.2143 2.2982 2.2982 2.3051 2.3051 8.0055 8.0055 10.6657 10.6657 12.6395 12.6395 12.8016 12.8016 k = 0.0532 0.0493 0.0000 ( 2498 PWs) bands (ev): -17.8262 -17.8262 -14.7095 -14.7095 -14.6893 -14.6893 -14.4052 -14.4052 -7.8956 -7.8956 -3.8170 -3.8170 -3.7585 -3.7585 -2.9298 -2.9298 -0.3590 -0.3590 0.4981 0.4981 1.0064 1.0064 1.9763 1.9763 1.9972 1.9972 2.1964 2.1964 2.3032 2.3032 2.3110 2.3110 8.0271 8.0271 10.6761 10.6761 12.6205 12.6205 12.7812 12.7812 k = 0.0638 0.0592 0.0000 ( 2502 PWs) bands (ev): -17.8188 -17.8188 -14.7108 -14.7108 -14.6906 -14.6906 -14.4219 -14.4219 -7.8759 -7.8759 -3.8071 -3.8071 -3.7486 -3.7486 -2.9428 -2.9428 -0.3515 -0.3515 0.5050 0.5050 0.9962 0.9962 1.9625 1.9625 1.9829 1.9829 2.1748 2.1748 2.3092 2.3092 2.3180 2.3180 8.0531 8.0531 10.6888 10.6888 12.5977 12.5977 12.7569 12.7569 k = 0.0745 0.0690 0.0000 ( 2498 PWs) bands (ev): -17.8101 -17.8101 -14.7124 -14.7124 -14.6921 -14.6921 -14.4414 -14.4414 -7.8528 -7.8528 -3.7955 -3.7955 -3.7370 -3.7370 -2.9579 -2.9579 -0.3428 -0.3428 0.5131 0.5131 0.9842 0.9842 1.9464 1.9464 1.9662 1.9662 2.1498 2.1498 2.3163 2.3163 2.3258 2.3258 8.0834 8.0834 10.7035 10.7035 12.5714 12.5714 12.7288 12.7288 k = 0.0851 0.0789 0.0000 ( 2498 PWs) bands (ev): -17.8001 -17.8001 -14.7143 -14.7143 -14.6939 -14.6939 -14.4638 -14.4638 -7.8264 -7.8264 -3.7822 -3.7822 -3.7237 -3.7237 -2.9753 -2.9753 -0.3327 -0.3327 0.5221 0.5221 0.9705 0.9705 1.9282 1.9282 1.9474 1.9474 2.1216 2.1216 2.3243 2.3243 2.3343 2.3343 8.1176 8.1176 10.7201 10.7201 12.5418 12.5418 12.6973 12.6973 k = 0.0957 0.0887 0.0000 ( 2498 PWs) bands (ev): -17.7887 -17.7887 -14.7164 -14.7164 -14.6959 -14.6959 -14.4888 -14.4888 -7.7969 -7.7969 -3.7673 -3.7673 -3.7087 -3.7087 -2.9948 -2.9948 -0.3214 -0.3214 0.5319 0.5319 0.9553 0.9553 1.9080 1.9080 1.9265 1.9265 2.0903 2.0903 2.3332 2.3332 2.3436 2.3436 8.1556 8.1556 10.7384 10.7384 12.5091 12.5091 12.6625 12.6625 k = 0.1064 0.0986 0.0000 ( 2490 PWs) bands (ev): -17.7761 -17.7761 -14.7186 -14.7186 -14.6981 -14.6981 -14.5164 -14.5164 -7.7642 -7.7642 -3.7507 -3.7507 -3.6920 -3.6920 -3.0163 -3.0163 -0.3088 -0.3088 0.5425 0.5425 0.9386 0.9386 1.8857 1.8857 1.9035 1.9035 2.0564 2.0564 2.3430 2.3430 2.3536 2.3536 8.1971 8.1971 10.7584 10.7584 12.4738 12.4738 12.6250 12.6250 k = 0.1170 0.1085-0.0000 ( 2506 PWs) bands (ev): -17.7621 -17.7621 -14.7212 -14.7212 -14.7005 -14.7005 -14.5465 -14.5465 -7.7285 -7.7285 -3.7326 -3.7326 -3.6738 -3.6738 -3.0398 -3.0398 -0.2950 -0.2950 0.5537 0.5537 0.9204 0.9204 1.8616 1.8616 1.8786 1.8786 2.0201 2.0201 2.3534 2.3534 2.3642 2.3642 8.2417 8.2417 10.7798 10.7798 12.4360 12.4360 12.5848 12.5848 k = 0.1277 0.1183 0.0000 ( 2490 PWs) bands (ev): -17.7468 -17.7468 -14.7239 -14.7239 -14.7030 -14.7030 -14.5788 -14.5788 -7.6900 -7.6900 -3.7129 -3.7129 -3.6540 -3.6540 -3.0652 -3.0652 -0.2801 -0.2801 0.5653 0.5653 0.9010 0.9010 1.8356 1.8356 1.8519 1.8519 1.9816 1.9816 2.3646 2.3646 2.3755 2.3755 8.2892 8.2892 10.8025 10.8025 12.3961 12.3961 12.5425 12.5425 k = 0.1383 0.1282 0.0000 ( 2490 PWs) bands (ev): -17.7302 -17.7302 -14.7270 -14.7270 -14.7058 -14.7058 -14.6134 -14.6134 -7.6487 -7.6487 -3.6918 -3.6918 -3.6327 -3.6327 -3.0925 -3.0925 -0.2640 -0.2640 0.5771 0.5771 0.8804 0.8804 1.8079 1.8079 1.8234 1.8234 1.9414 1.9414 2.3764 2.3764 2.3873 2.3873 8.3393 8.3393 10.8262 10.8262 12.3543 12.3543 12.4983 12.4983 k = 0.1489 0.1380 0.0000 ( 2482 PWs) bands (ev): -17.7124 -17.7124 -14.7305 -14.7305 -14.7087 -14.7087 -14.6498 -14.6498 -7.6048 -7.6048 -3.6692 -3.6692 -3.6100 -3.6100 -3.1215 -3.1215 -0.2468 -0.2468 0.5891 0.5891 0.8588 0.8588 1.7785 1.7785 1.7932 1.7932 1.8996 1.8996 2.3888 2.3888 2.3997 2.3997 8.3916 8.3916 10.8508 10.8508 12.3110 12.3110 12.4525 12.4525 k = 0.1596 0.1479 0.0000 ( 2490 PWs) bands (ev): -17.6932 -17.6932 -14.7351 -14.7351 -14.7117 -14.7117 -14.6872 -14.6872 -7.5585 -7.5585 -3.6454 -3.6454 -3.5859 -3.5859 -3.1522 -3.1522 -0.2286 -0.2286 0.6011 0.6011 0.8361 0.8361 1.7475 1.7475 1.7615 1.7615 1.8566 1.8566 2.4017 2.4017 2.4125 2.4125 8.4459 8.4459 10.8761 10.8761 12.2663 12.2663 12.4053 12.4053 k = 0.1702 0.1578 0.0000 ( 2490 PWs) bands (ev): -17.6729 -17.6729 -14.7458 -14.7458 -14.7206 -14.7206 -14.7148 -14.7148 -7.5099 -7.5099 -3.6203 -3.6203 -3.5606 -3.5606 -3.1844 -3.1844 -0.2094 -0.2094 0.6128 0.6128 0.8126 0.8126 1.7149 1.7149 1.7282 1.7282 1.8128 1.8128 2.4152 2.4152 2.4259 2.4259 8.5018 8.5018 10.9019 10.9019 12.2207 12.2207 12.3572 12.3572 k = 0.1809 0.1676 0.0000 ( 2490 PWs) bands (ev): -17.6512 -17.6512 -14.7782 -14.7782 -14.7341 -14.7341 -14.7181 -14.7181 -7.4591 -7.4591 -3.5942 -3.5942 -3.5339 -3.5339 -3.2181 -3.2181 -0.1893 -0.1893 0.6242 0.6242 0.7884 0.7884 1.6810 1.6810 1.6936 1.6936 1.7684 1.7684 2.4291 2.4291 2.4396 2.4396 8.5589 8.5589 10.9279 10.9279 12.1743 12.1743 12.3082 12.3082 k = 0.1915 0.1775 0.0000 ( 2490 PWs) bands (ev): -17.6283 -17.6283 -14.8206 -14.8206 -14.7395 -14.7395 -14.7215 -14.7215 -7.4062 -7.4062 -3.5671 -3.5671 -3.5061 -3.5061 -3.2531 -3.2531 -0.1683 -0.1683 0.6350 0.6350 0.7637 0.7637 1.6457 1.6457 1.6577 1.6577 1.7238 1.7238 2.4434 2.4434 2.4538 2.4538 8.6171 8.6171 10.9541 10.9541 12.1274 12.1274 12.2588 12.2588 k = 0.2021 0.1873 0.0000 ( 2490 PWs) bands (ev): -17.6042 -17.6042 -14.8658 -14.8658 -14.7436 -14.7436 -14.7249 -14.7249 -7.3515 -7.3515 -3.5393 -3.5393 -3.4773 -3.4773 -3.2892 -3.2892 -0.1465 -0.1465 0.6450 0.6450 0.7385 0.7385 1.6093 1.6093 1.6206 1.6206 1.6792 1.6792 2.4581 2.4581 2.4683 2.4683 8.6760 8.6760 10.9801 10.9801 12.0802 12.0802 12.2091 12.2091 k = 0.2128 0.1972 0.0000 ( 2490 PWs) bands (ev): -17.5789 -17.5789 -14.9127 -14.9127 -14.7475 -14.7475 -14.7284 -14.7284 -7.2951 -7.2951 -3.5113 -3.5113 -3.4475 -3.4475 -3.3258 -3.3258 -0.1240 -0.1240 0.6538 0.6538 0.7132 0.7132 1.5718 1.5718 1.5825 1.5825 1.6350 1.6350 2.4731 2.4731 2.4830 2.4830 8.7352 8.7352 11.0059 11.0059 12.0329 12.0329 12.1593 12.1593 k = 0.2234 0.2071 0.0000 ( 2490 PWs) bands (ev): -17.5524 -17.5524 -14.9610 -14.9610 -14.7513 -14.7513 -14.7320 -14.7320 -7.2371 -7.2371 -3.4847 -3.4847 -3.4168 -3.4168 -3.3615 -3.3615 -0.1009 -0.1009 0.6606 0.6606 0.6888 0.6888 1.5333 1.5333 1.5435 1.5435 1.5915 1.5915 2.4884 2.4884 2.4981 2.4981 8.7946 8.7946 11.0312 11.0312 11.9858 11.9858 12.1097 12.1097 k = 0.2340 0.2169 0.0000 ( 2498 PWs) bands (ev): -17.5248 -17.5248 -15.0106 -15.0106 -14.7550 -14.7550 -14.7356 -14.7356 -7.1777 -7.1777 -3.4657 -3.4657 -3.3901 -3.3901 -3.3852 -3.3852 -0.0772 -0.0772 0.6551 0.6551 0.6752 0.6752 1.4941 1.4941 1.5037 1.5037 1.5487 1.5487 2.5039 2.5039 2.5132 2.5132 8.8537 8.8537 11.0560 11.0560 11.9390 11.9390 12.0604 12.0604 k = 0.2447 0.2268 0.0000 ( 2494 PWs) bands (ev): -17.4959 -17.4959 -15.0613 -15.0613 -14.7588 -14.7588 -14.7392 -14.7392 -7.1171 -7.1171 -3.4746 -3.4746 -3.3912 -3.3912 -3.3531 -3.3531 -0.0531 -0.0531 0.6320 0.6320 0.6781 0.6781 1.4543 1.4543 1.4633 1.4633 1.5071 1.5071 2.5195 2.5195 2.5286 2.5286 8.9125 8.9125 11.0800 11.0800 11.8928 11.8928 12.0117 12.0117 k = 0.2553 0.2366 0.0000 ( 2494 PWs) bands (ev): -17.4660 -17.4660 -15.1129 -15.1129 -14.7625 -14.7625 -14.7428 -14.7428 -7.0553 -7.0553 -3.5081 -3.5081 -3.3682 -3.3682 -3.3204 -3.3204 -0.0288 -0.0288 0.6066 0.6066 0.6819 0.6819 1.4141 1.4141 1.4224 1.4224 1.4669 1.4669 2.5351 2.5351 2.5440 2.5440 8.9705 8.9705 11.1031 11.1031 11.8473 11.8473 11.9637 11.9637 k = 0.2660 0.2465 0.0000 ( 2494 PWs) bands (ev): -17.4349 -17.4349 -15.1653 -15.1653 -14.7662 -14.7662 -14.7464 -14.7464 -6.9927 -6.9927 -3.5489 -3.5489 -3.3385 -3.3385 -3.2872 -3.2872 -0.0042 -0.0042 0.5810 0.5810 0.6846 0.6846 1.3735 1.3735 1.3813 1.3813 1.4282 1.4282 2.5508 2.5508 2.5594 2.5594 9.0276 9.0276 11.1253 11.1253 11.8027 11.8027 11.9165 11.9165 k = 0.2766 0.2564 0.0000 ( 2490 PWs) bands (ev): -17.4028 -17.4028 -15.2184 -15.2184 -14.7698 -14.7698 -14.7500 -14.7500 -6.9292 -6.9292 -3.5924 -3.5924 -3.3068 -3.3068 -3.2538 -3.2538 0.0204 0.0204 0.5557 0.5557 0.6860 0.6860 1.3326 1.3326 1.3402 1.3402 1.3913 1.3913 2.5665 2.5665 2.5747 2.5747 9.0836 9.0836 11.1464 11.1464 11.7592 11.7592 11.8704 11.8704 k = 0.2872 0.2662 0.0000 ( 2490 PWs) bands (ev): -17.3697 -17.3697 -15.2722 -15.2722 -14.7734 -14.7734 -14.7536 -14.7536 -6.8653 -6.8653 -3.6373 -3.6373 -3.2742 -3.2742 -3.2202 -3.2202 0.0449 0.0449 0.5307 0.5307 0.6859 0.6859 1.2916 1.2916 1.2992 1.2992 1.3565 1.3565 2.5820 2.5820 2.5899 2.5899 9.1381 9.1381 11.1663 11.1663 11.7170 11.7170 11.8254 11.8254 k = 0.2979 0.2761 0.0000 ( 2490 PWs) bands (ev): -17.3355 -17.3355 -15.3264 -15.3264 -14.7770 -14.7770 -14.7570 -14.7570 -6.8009 -6.8009 -3.6833 -3.6833 -3.2413 -3.2413 -3.1866 -3.1866 0.0692 0.0692 0.5062 0.5062 0.6844 0.6844 1.2506 1.2506 1.2585 1.2585 1.3238 1.3238 2.5974 2.5974 2.6049 2.6049 9.1910 9.1910 11.1850 11.1850 11.6762 11.6762 11.7818 11.7818 k = 0.3085 0.2859 0.0000 ( 2490 PWs) bands (ev): -17.3003 -17.3003 -15.3809 -15.3809 -14.7804 -14.7804 -14.7604 -14.7604 -6.7363 -6.7363 -3.7301 -3.7301 -3.2083 -3.2083 -3.1531 -3.1531 0.0929 0.0929 0.4824 0.4824 0.6818 0.6818 1.2097 1.2097 1.2182 1.2182 1.2934 1.2934 2.6125 2.6125 2.6197 2.6197 9.2421 9.2421 11.2023 11.2023 11.6371 11.6371 11.7395 11.7395 k = 0.3191 0.2958 0.0000 ( 2478 PWs) bands (ev): -17.2643 -17.2643 -15.4358 -15.4358 -14.7837 -14.7837 -14.7637 -14.7637 -6.6717 -6.6717 -3.7774 -3.7774 -3.1756 -3.1756 -3.1199 -3.1199 0.1159 0.1159 0.4593 0.4593 0.6781 0.6781 1.1693 1.1693 1.1785 1.1785 1.2653 1.2653 2.6272 2.6272 2.6342 2.6342 9.2913 9.2913 11.2182 11.2182 11.5999 11.5999 11.6989 11.6989 k = 0.3298 0.3057 0.0000 ( 2470 PWs) bands (ev): -17.2273 -17.2273 -15.4907 -15.4907 -14.7870 -14.7870 -14.7669 -14.7669 -6.6074 -6.6074 -3.8252 -3.8252 -3.1433 -3.1433 -3.0872 -3.0872 0.1379 0.1379 0.4370 0.4370 0.6738 0.6738 1.1295 1.1295 1.1395 1.1395 1.2393 1.2393 2.6417 2.6417 2.6482 2.6482 9.3383 9.3383 11.2324 11.2324 11.5649 11.5649 11.6599 11.6599 k = 0.3404 0.3155 0.0000 ( 2478 PWs) bands (ev): -17.1895 -17.1895 -15.5457 -15.5457 -14.7901 -14.7901 -14.7700 -14.7700 -6.5435 -6.5435 -3.8731 -3.8731 -3.1115 -3.1115 -3.0551 -3.0551 0.1587 0.1587 0.4157 0.4157 0.6693 0.6693 1.0905 1.0905 1.1015 1.1015 1.2154 1.2154 2.6556 2.6556 2.6618 2.6618 9.3830 9.3830 11.2448 11.2448 11.5323 11.5323 11.6227 11.6227 k = 0.3511 0.3254-0.0000 ( 2478 PWs) bands (ev): -17.1510 -17.1510 -15.6006 -15.6006 -14.7931 -14.7931 -14.7729 -14.7729 -6.4803 -6.4803 -3.9211 -3.9211 -3.0806 -3.0806 -3.0238 -3.0238 0.1780 0.1780 0.3953 0.3953 0.6649 0.6649 1.0526 1.0526 1.0645 1.0645 1.1933 1.1933 2.6690 2.6690 2.6749 2.6749 9.4252 9.4252 11.2551 11.2551 11.5026 11.5026 11.5874 11.5874 k = 0.3617 0.3352 0.0000 ( 2478 PWs) bands (ev): -17.1119 -17.1119 -15.6552 -15.6552 -14.7959 -14.7959 -14.7757 -14.7757 -6.4182 -6.4182 -3.9688 -3.9688 -3.0506 -3.0506 -2.9936 -2.9936 0.1955 0.1955 0.3761 0.3761 0.6611 0.6611 1.0161 1.0161 1.0288 1.0288 1.1729 1.1729 2.6819 2.6819 2.6874 2.6874 9.4649 9.4649 11.2630 11.2630 11.4762 11.4762 11.5541 11.5541 k = 0.3723 0.3451 0.0000 ( 2470 PWs) bands (ev): -17.0722 -17.0722 -15.7094 -15.7094 -14.7986 -14.7986 -14.7784 -14.7784 -6.3574 -6.3574 -4.0159 -4.0159 -3.0218 -3.0218 -2.9645 -2.9645 0.2110 0.2110 0.3580 0.3580 0.6584 0.6584 0.9810 0.9810 0.9947 0.9947 1.1540 1.1540 2.6941 2.6941 2.6992 2.6992 9.5021 9.5021 11.2678 11.2678 11.4538 11.4538 11.5229 11.5229 k = 0.3830 0.3550 0.0000 ( 2470 PWs) bands (ev): -17.0320 -17.0320 -15.7630 -15.7630 -14.8011 -14.8011 -14.7808 -14.7808 -6.2984 -6.2984 -4.0623 -4.0623 -2.9944 -2.9944 -2.9368 -2.9368 0.2242 0.2242 0.3411 0.3411 0.6572 0.6572 0.9477 0.9477 0.9623 0.9623 1.1364 1.1364 2.7055 2.7055 2.7104 2.7104 9.5364 9.5364 11.2692 11.2692 11.4358 11.4358 11.4939 11.4939 k = 0.3936 0.3648-0.0000 ( 2470 PWs) bands (ev): -16.9916 -16.9916 -15.8158 -15.8158 -14.8034 -14.8034 -14.7831 -14.7831 -6.2414 -6.2414 -4.1075 -4.1075 -2.9685 -2.9685 -2.9107 -2.9107 0.2351 0.2351 0.3255 0.3255 0.6577 0.6577 0.9164 0.9164 0.9319 0.9319 1.1199 1.1199 2.7163 2.7163 2.7207 2.7207 9.5679 9.5679 11.2669 11.2669 11.4227 11.4227 11.4671 11.4671 k = 0.4043 0.3747 0.0000 ( 2466 PWs) bands (ev): -16.9512 -16.9512 -15.8676 -15.8676 -14.8055 -14.8055 -14.7852 -14.7852 -6.1870 -6.1870 -4.1511 -4.1511 -2.9444 -2.9444 -2.8864 -2.8864 0.2436 0.2436 0.3114 0.3114 0.6599 0.6599 0.8873 0.8873 0.9035 0.9035 1.1045 1.1045 2.7262 2.7262 2.7303 2.7303 9.5966 9.5966 11.2612 11.2612 11.4143 11.4143 11.4426 11.4426 k = 0.4149 0.3846 0.0000 ( 2466 PWs) bands (ev): -16.9110 -16.9110 -15.9181 -15.9181 -14.8075 -14.8075 -14.7872 -14.7872 -6.1357 -6.1357 -4.1926 -4.1926 -2.9223 -2.9223 -2.8640 -2.8640 0.2498 0.2498 0.2987 0.2987 0.6639 0.6639 0.8605 0.8605 0.8776 0.8776 1.0900 1.0900 2.7352 2.7352 2.7389 2.7389 9.6224 9.6224 11.2528 11.2528 11.4097 11.4097 11.4205 11.4205 k = 0.4255 0.3944 0.0000 ( 2466 PWs) bands (ev): -16.8715 -16.8715 -15.9667 -15.9667 -14.8092 -14.8092 -14.7889 -14.7889 -6.0881 -6.0881 -4.2315 -4.2315 -2.9023 -2.9023 -2.8437 -2.8437 0.2539 0.2539 0.2877 0.2877 0.6693 0.6693 0.8364 0.8364 0.8542 0.8542 1.0765 1.0765 2.7433 2.7433 2.7466 2.7466 9.6452 9.6452 11.2431 11.2431 11.4007 11.4007 11.4081 11.4081 k = 0.4362 0.4043 0.0000 ( 2466 PWs) bands (ev): -16.8331 -16.8331 -16.0130 -16.0130 -14.8107 -14.8107 -14.7904 -14.7904 -6.0447 -6.0447 -4.2673 -4.2673 -2.8845 -2.8845 -2.8258 -2.8258 0.2559 0.2559 0.2785 0.2785 0.6758 0.6758 0.8150 0.8150 0.8335 0.8335 1.0641 1.0641 2.7504 2.7504 2.7534 2.7534 9.6649 9.6649 11.2331 11.2331 11.3836 11.3836 11.4080 11.4080 k = 0.4468 0.4141 0.0000 ( 2458 PWs) bands (ev): -16.7967 -16.7967 -16.0562 -16.0562 -14.8120 -14.8120 -14.7916 -14.7916 -6.0064 -6.0064 -4.2991 -4.2991 -2.8692 -2.8692 -2.8103 -2.8103 0.2559 0.2559 0.2716 0.2716 0.6828 0.6828 0.7965 0.7965 0.8157 0.8157 1.0529 1.0529 2.7565 2.7565 2.7592 2.7592 9.6818 9.6818 11.2237 11.2237 11.3691 11.3691 11.4089 11.4089 k = 0.4574 0.4240 0.0000 ( 2470 PWs) bands (ev): -16.7632 -16.7632 -16.0953 -16.0953 -14.8130 -14.8130 -14.7927 -14.7927 -5.9737 -5.9737 -4.3265 -4.3265 -2.8565 -2.8565 -2.7975 -2.7975 0.2538 0.2538 0.2674 0.2674 0.6897 0.6897 0.7811 0.7811 0.8009 0.8009 1.0431 1.0431 2.7616 2.7616 2.7639 2.7639 9.6955 9.6955 11.2153 11.2153 11.3571 11.3571 11.4101 11.4101 k = 0.4681 0.4339 0.0000 ( 2470 PWs) bands (ev): -16.7340 -16.7340 -16.1289 -16.1289 -14.8139 -14.8139 -14.7935 -14.7935 -5.9473 -5.9473 -4.3487 -4.3487 -2.8465 -2.8465 -2.7874 -2.7874 0.2506 0.2506 0.2654 0.2654 0.6960 0.6960 0.7688 0.7688 0.7893 0.7893 1.0350 1.0350 2.7656 2.7656 2.7677 2.7677 9.7062 9.7062 11.2085 11.2085 11.3477 11.3477 11.4114 11.4114 k = 0.4787 0.4437 0.0000 ( 2466 PWs) bands (ev): -16.7109 -16.7109 -16.1550 -16.1550 -14.8145 -14.8145 -14.7941 -14.7941 -5.9280 -5.9280 -4.3650 -4.3650 -2.8393 -2.8393 -2.7800 -2.7800 0.2476 0.2476 0.2644 0.2644 0.7011 0.7011 0.7599 0.7599 0.7810 0.7810 1.0290 1.0290 2.7685 2.7685 2.7703 2.7703 9.7139 9.7139 11.2035 11.2035 11.3410 11.3410 11.4124 11.4124 k = 0.4894 0.4536 0.0000 ( 2462 PWs) bands (ev): -16.6959 -16.6959 -16.1719 -16.1719 -14.8148 -14.8148 -14.7944 -14.7944 -5.9162 -5.9162 -4.3750 -4.3750 -2.8349 -2.8349 -2.7756 -2.7756 0.2457 0.2457 0.2639 0.2639 0.7044 0.7044 0.7545 0.7545 0.7760 0.7760 1.0252 1.0252 2.7702 2.7702 2.7719 2.7719 9.7185 9.7185 11.2005 11.2005 11.3370 11.3370 11.4131 11.4131 k = 0.5000 0.4634 0.0000 ( 2458 PWs) bands (ev): -16.6907 -16.6907 -16.1777 -16.1777 -14.8149 -14.8149 -14.7946 -14.7946 -5.9122 -5.9122 -4.3784 -4.3784 -2.8335 -2.8335 -2.7741 -2.7741 0.2450 0.2450 0.2638 0.2638 0.7056 0.7056 0.7526 0.7526 0.7744 0.7744 1.0240 1.0240 2.7708 2.7708 2.7725 2.7725 9.7200 9.7200 11.1994 11.1994 11.3356 11.3356 11.4133 11.4133 k = 0.5000 0.4634 0.0000 ( 2458 PWs) bands (ev): -16.6907 -16.6907 -16.1777 -16.1777 -14.8149 -14.8149 -14.7946 -14.7946 -5.9122 -5.9122 -4.3784 -4.3784 -2.8335 -2.8335 -2.7741 -2.7741 0.2450 0.2450 0.2638 0.2638 0.7056 0.7056 0.7526 0.7526 0.7744 0.7744 1.0240 1.0240 2.7708 2.7708 2.7725 2.7725 9.7200 9.7200 11.1994 11.1994 11.3356 11.3356 11.4133 11.4133 k = 0.4932 0.4708 0.0100 ( 2464 PWs) bands (ev): -16.6907 -16.6907 -16.1782 -16.1773 -14.8155 -14.8143 -14.7945 -14.7945 -5.9125 -5.9124 -4.3805 -4.3770 -2.8354 -2.8315 -2.7744 -2.7739 0.2396 0.2435 0.2618 0.2624 0.6860 0.6921 0.7571 0.7647 0.7835 0.7916 1.0234 1.0288 2.7703 2.7706 2.7720 2.7724 9.7188 9.7193 11.1860 11.2118 11.3322 11.3338 11.4062 11.4307 k = 0.4864 0.4781 0.0200 ( 2470 PWs) bands (ev): -16.6908 -16.6907 -16.1787 -16.1770 -14.8159 -14.8135 -14.7943 -14.7942 -5.9135 -5.9133 -4.3833 -4.3762 -2.8374 -2.8299 -2.7747 -2.7734 0.2257 0.2330 0.2586 0.2597 0.6573 0.6655 0.7628 0.7730 0.8185 0.8266 1.0274 1.0378 2.7692 2.7697 2.7711 2.7719 9.7157 9.7166 11.1717 11.2229 11.3216 11.3309 11.4115 11.4539 k = 0.4796 0.4854 0.0300 ( 2470 PWs) bands (ev): -16.6908 -16.6908 -16.1791 -16.1766 -14.8161 -14.8127 -14.7940 -14.7938 -5.9151 -5.9148 -4.3867 -4.3761 -2.8396 -2.8290 -2.7748 -2.7722 0.2032 0.2127 0.2559 0.2575 0.6295 0.6391 0.7692 0.7815 0.8613 0.8686 1.0360 1.0507 2.7672 2.7677 2.7700 2.7713 9.7108 9.7122 11.1569 11.2320 11.3070 11.3292 11.4261 11.4809 k = 0.4728 0.4927 0.0400 ( 2472 PWs) bands (ev): -16.6910 -16.6910 -16.1796 -16.1763 -14.8164 -14.8118 -14.7935 -14.7930 -5.9174 -5.9171 -4.3906 -4.3766 -2.8424 -2.8294 -2.7745 -2.7695 0.1739 0.1848 0.2529 0.2554 0.6041 0.6149 0.7769 0.7912 0.9073 0.9145 1.0492 1.0671 2.7643 2.7648 2.7687 2.7704 9.7041 9.7059 11.1418 11.2382 11.2926 11.3296 11.4466 11.5104 k = 0.4660 0.5001 0.0500 ( 2472 PWs) bands (ev): -16.6914 -16.6914 -16.1799 -16.1758 -14.8165 -14.8110 -14.7928 -14.7919 -5.9205 -5.9201 -4.3948 -4.3775 -2.8463 -2.8318 -2.7733 -2.7651 0.1396 0.1518 0.2489 0.2523 0.5818 0.5939 0.7856 0.8014 0.9546 0.9630 1.0671 1.0868 2.7606 2.7611 2.7671 2.7691 9.6957 9.6980 11.1266 11.2387 11.2827 11.3324 11.4715 11.5421 k = 0.4593 0.5074 0.0599 ( 2472 PWs) bands (ev): -16.6920 -16.6920 -16.1800 -16.1751 -14.8167 -14.8103 -14.7919 -14.7903 -5.9245 -5.9240 -4.3992 -4.3788 -2.8517 -2.8363 -2.7708 -2.7586 0.1021 0.1151 0.2433 0.2477 0.5630 0.5764 0.7949 0.8117 1.0018 1.0129 1.0900 1.1096 2.7560 2.7565 2.7651 2.7676 9.6858 9.6885 11.1112 11.2309 11.2806 11.3376 11.4998 11.5758 k = 0.4525 0.5147 0.0699 ( 2468 PWs) bands (ev): -16.6930 -16.6930 -16.1798 -16.1741 -14.8170 -14.8098 -14.7906 -14.7882 -5.9296 -5.9289 -4.4036 -4.3803 -2.8590 -2.8428 -2.7667 -2.7503 0.0625 0.0761 0.2358 0.2410 0.5483 0.5629 0.8047 0.8220 1.0466 1.0629 1.1191 1.1363 2.7505 2.7512 2.7628 2.7656 9.6745 9.6776 11.0959 11.2175 11.2844 11.3449 11.5310 11.6112 k = 0.4457 0.5220 0.0799 ( 2464 PWs) bands (ev): -16.6945 -16.6945 -16.1791 -16.1728 -14.8173 -14.8095 -14.7889 -14.7856 -5.9357 -5.9350 -4.4079 -4.3817 -2.8681 -2.8513 -2.7609 -2.7404 0.0216 0.0358 0.2260 0.2319 0.5380 0.5537 0.8149 0.8323 1.0864 1.1099 1.1559 1.1687 2.7443 2.7450 2.7600 2.7632 9.6620 9.6653 11.0806 11.2019 11.2910 11.3542 11.5647 11.6483 k = 0.4389 0.5294 0.0899 ( 2462 PWs) bands (ev): -16.6965 -16.6965 -16.1779 -16.1709 -14.8178 -14.8093 -14.7868 -14.7825 -5.9432 -5.9424 -4.4118 -4.3831 -2.8790 -2.8615 -2.7537 -2.7292 -0.0197 -0.0051 0.2139 0.2202 0.5323 0.5487 0.8254 0.8425 1.1205 1.1500 1.2007 1.2097 2.7372 2.7381 2.7567 2.7602 9.6483 9.6520 11.0654 11.1857 11.2991 11.3652 11.6005 11.6870 k = 0.4321 0.5367 0.0999 ( 2458 PWs) bands (ev): -16.6993 -16.6993 -16.1759 -16.1683 -14.8183 -14.8093 -14.7842 -14.7788 -5.9521 -5.9511 -4.4151 -4.3840 -2.8916 -2.8732 -2.7450 -2.7170 -0.0610 -0.0460 0.1995 0.2061 0.5311 0.5481 0.8362 0.8528 1.1511 1.1830 1.2513 1.2580 2.7295 2.7304 2.7528 2.7567 9.6337 9.6377 11.0504 11.1694 11.3085 11.3777 11.6383 11.7270 k = 0.4253 0.5440 0.1099 ( 2462 PWs) bands (ev): -16.7030 -16.7030 -16.1731 -16.1648 -14.8188 -14.8095 -14.7812 -14.7748 -5.9625 -5.9614 -4.4177 -4.3844 -2.9057 -2.8865 -2.7352 -2.7039 -0.1019 -0.0865 0.1832 0.1900 0.5342 0.5514 0.8474 0.8634 1.1797 1.2122 1.3049 1.3101 2.7209 2.7220 2.7484 2.7525 9.6182 9.6225 11.0355 11.1534 11.3191 11.3916 11.6776 11.7682 k = 0.4185 0.5514 0.1199 ( 2462 PWs) bands (ev): -16.7077 -16.7076 -16.1692 -16.1605 -14.8194 -14.8096 -14.7777 -14.7703 -5.9747 -5.9734 -4.4194 -4.3841 -2.9212 -2.9010 -2.7244 -2.6901 -0.1421 -0.1263 0.1655 0.1723 0.5411 0.5584 0.8590 0.8743 1.2073 1.2396 1.3599 1.3640 2.7117 2.7129 2.7433 2.7477 9.6021 9.6066 11.0209 11.1376 11.3310 11.4066 11.7184 11.8105 k = 0.4117 0.5587 0.1299 ( 2468 PWs) bands (ev): -16.7136 -16.7134 -16.1642 -16.1550 -14.8200 -14.8099 -14.7738 -14.7654 -5.9887 -5.9873 -4.4200 -4.3830 -2.9380 -2.9169 -2.7127 -2.6758 -0.1812 -0.1651 0.1467 0.1536 0.5514 0.5686 0.8710 0.8857 1.2340 1.2658 1.4152 1.4186 2.7018 2.7032 2.7375 2.7422 9.5855 9.5902 11.0066 11.1223 11.3441 11.4229 11.7603 11.8538 k = 0.4049 0.5660 0.1399 ( 2468 PWs) bands (ev): -16.7207 -16.7205 -16.1580 -16.1482 -14.8206 -14.8101 -14.7694 -14.7601 -6.0046 -6.0030 -4.4194 -4.3808 -2.9560 -2.9338 -2.7004 -2.6611 -0.2192 -0.2027 0.1276 0.1344 0.5645 0.5816 0.8835 0.8975 1.2598 1.2910 1.4705 1.4734 2.6913 2.6928 2.7309 2.7358 9.5685 9.5734 10.9926 11.1074 11.3584 11.4402 11.8032 11.8977 k = 0.3981 0.5733 0.1499 ( 2468 PWs) bands (ev): -16.7292 -16.7289 -16.1503 -16.1401 -14.8210 -14.8103 -14.7647 -14.7545 -6.0225 -6.0207 -4.4176 -4.3776 -2.9750 -2.9518 -2.6876 -2.6461 -0.2557 -0.2389 0.1084 0.1151 0.5802 0.5970 0.8965 0.9098 1.2847 1.3153 1.5255 1.5280 2.6801 2.6818 2.7236 2.7287 9.5512 9.5563 10.9791 11.0932 11.3739 11.4586 11.8468 11.9422 k = 0.3913 0.5807 0.1598 ( 2473 PWs) bands (ev): -16.7391 -16.7387 -16.1411 -16.1306 -14.8214 -14.8104 -14.7595 -14.7485 -6.0425 -6.0405 -4.4144 -4.3732 -2.9949 -2.9708 -2.6744 -2.6310 -0.2908 -0.2736 0.0895 0.0963 0.5980 0.6147 0.9099 0.9226 1.3087 1.3385 1.5799 1.5821 2.6683 2.6702 2.7154 2.7207 9.5337 9.5389 10.9660 11.0795 11.3906 11.4780 11.8908 11.9871 k = 0.3845 0.5880 0.1698 ( 2475 PWs) bands (ev): -16.7505 -16.7499 -16.1304 -16.1196 -14.8217 -14.8104 -14.7540 -14.7422 -6.0645 -6.0623 -4.4097 -4.3675 -3.0158 -2.9907 -2.6609 -2.6158 -0.3242 -0.3067 0.0714 0.0781 0.6178 0.6342 0.9239 0.9360 1.3314 1.3605 1.6334 1.6355 2.6560 2.6581 2.7064 2.7118 9.5161 9.5215 10.9536 11.0666 11.4083 11.4983 11.9351 12.0322 k = 0.3778 0.5953 0.1798 ( 2479 PWs) bands (ev): -16.7633 -16.7627 -16.1181 -16.1071 -14.8219 -14.8104 -14.7482 -14.7356 -6.0887 -6.0863 -4.4038 -4.3607 -3.0375 -3.0115 -2.6473 -2.6008 -0.3560 -0.3381 0.0544 0.0610 0.6392 0.6553 0.9384 0.9499 1.3530 1.3813 1.6860 1.6880 2.6432 2.6454 2.6965 2.7020 9.4984 9.5040 10.9419 11.0546 11.4270 11.5195 11.9795 12.0771 k = 0.3710 0.6026 0.1898 ( 2479 PWs) bands (ev): -16.7777 -16.7769 -16.1042 -16.0929 -14.8219 -14.8102 -14.7420 -14.7287 -6.1150 -6.1123 -4.3964 -4.3526 -3.0598 -3.0329 -2.6337 -2.5858 -0.3860 -0.3677 0.0386 0.0451 0.6621 0.6780 0.9534 0.9643 1.3732 1.4008 1.7375 1.7394 2.6299 2.6323 2.6857 2.6912 9.4809 9.4865 10.9310 11.0434 11.4466 11.5415 12.0237 12.1219 k = 0.3642 0.6100 0.1998 ( 2489 PWs) bands (ev): -16.7935 -16.7925 -16.0887 -16.0772 -14.8217 -14.8098 -14.7355 -14.7215 -6.1433 -6.1404 -4.3878 -4.3434 -3.0828 -3.0550 -2.6201 -2.5711 -0.4142 -0.3956 0.0243 0.0307 0.6863 0.7020 0.9688 0.9793 1.3921 1.4188 1.7876 1.7895 2.6161 2.6188 2.6741 2.6796 9.4633 9.4690 10.9209 11.0333 11.4670 11.5642 12.0674 12.1662 k = 0.3574 0.6173 0.2098 ( 2491 PWs) bands (ev): -16.8107 -16.8096 -16.0716 -16.0600 -14.8213 -14.8093 -14.7286 -14.7141 -6.1735 -6.1704 -4.3779 -4.3331 -3.1064 -3.0777 -2.6067 -2.5567 -0.4406 -0.4216 0.0118 0.0181 0.7117 0.7272 0.9846 0.9947 1.4094 1.4354 1.8364 1.8383 2.6019 2.6049 2.6617 2.6671 9.4458 9.4516 10.9119 11.0243 11.4882 11.5875 12.1106 12.2098 k = 0.3574 0.6173 0.2098 ( 2491 PWs) bands (ev): -16.8107 -16.8096 -16.0716 -16.0600 -14.8213 -14.8093 -14.7286 -14.7141 -6.1735 -6.1704 -4.3779 -4.3331 -3.1064 -3.0777 -2.6067 -2.5567 -0.4406 -0.4216 0.0118 0.0181 0.7117 0.7272 0.9846 0.9947 1.4094 1.4354 1.8364 1.8383 2.6019 2.6049 2.6617 2.6671 9.4458 9.4516 10.9119 11.0243 11.4882 11.5875 12.1106 12.2098 k = 0.3446 0.6132 0.2154 ( 2488 PWs) bands (ev): -16.8223 -16.8212 -16.0598 -16.0481 -14.8209 -14.8088 -14.7245 -14.7097 -6.1932 -6.1900 -4.3703 -4.3253 -3.1203 -3.0912 -2.6001 -2.5496 -0.4540 -0.4350 0.0062 0.0124 0.7270 0.7423 0.9923 1.0021 1.4193 1.4448 1.8639 1.8658 2.5937 2.5969 2.6541 2.6594 9.4352 9.4410 10.9087 11.0212 11.5005 11.6011 12.1342 12.2336 k = 0.3319 0.6090 0.2211 ( 2483 PWs) bands (ev): -16.8367 -16.8355 -16.0450 -16.0333 -14.8200 -14.8079 -14.7201 -14.7049 -6.2168 -6.2134 -4.3594 -4.3144 -3.1352 -3.1056 -2.5951 -2.5442 -0.4657 -0.4466 0.0022 0.0085 0.7435 0.7587 0.9971 1.0064 1.4303 1.4551 1.8923 1.8942 2.5854 2.5888 2.6457 2.6511 9.4230 9.4287 10.9090 11.0217 11.5132 11.6152 12.1567 12.2563 k = 0.3191 0.6049 0.2267 ( 2481 PWs) bands (ev): -16.8532 -16.8520 -16.0278 -16.0161 -14.8188 -14.8067 -14.7153 -14.6998 -6.2437 -6.2401 -4.3457 -4.3006 -3.1507 -3.1207 -2.5918 -2.5405 -0.4756 -0.4565 -0.0002 0.0061 0.7612 0.7764 0.9991 1.0079 1.4422 1.4663 1.9210 1.9228 2.5773 2.5808 2.6368 2.6422 9.4093 9.4149 10.9128 11.0257 11.5262 11.6297 12.1779 12.2777 k = 0.3063 0.6007 0.2324 ( 2481 PWs) bands (ev): -16.8714 -16.8701 -16.0088 -15.9972 -14.8172 -14.8051 -14.7102 -14.6944 -6.2737 -6.2699 -4.3294 -4.2845 -3.1668 -3.1362 -2.5900 -2.5384 -0.4838 -0.4648 -0.0012 0.0053 0.7800 0.7952 0.9984 1.0067 1.4548 1.4781 1.9496 1.9514 2.5694 2.5731 2.6274 2.6329 9.3942 9.3997 10.9200 11.0332 11.5395 11.6444 12.1979 12.2978 k = 0.2936 0.5966 0.2380 ( 2481 PWs) bands (ev): -16.8907 -16.8894 -15.9887 -15.9771 -14.8153 -14.8032 -14.7048 -14.6887 -6.3061 -6.3021 -4.3111 -4.2664 -3.1831 -3.1521 -2.5898 -2.5380 -0.4903 -0.4715 -0.0009 0.0057 0.8001 0.8153 0.9953 1.0030 1.4678 1.4904 1.9776 1.9794 2.5621 2.5659 2.6178 2.6234 9.3778 9.3831 10.9306 11.0442 11.5528 11.6594 12.2166 12.3166 k = 0.2808 0.5925 0.2436 ( 2484 PWs) bands (ev): -16.9108 -16.9094 -15.9677 -15.9562 -14.8130 -14.8009 -14.6990 -14.6826 -6.3405 -6.3363 -4.2910 -4.2467 -3.1995 -3.1680 -2.5910 -2.5392 -0.4952 -0.4767 0.0005 0.0074 0.8211 0.8366 0.9901 0.9973 1.4811 1.5029 2.0046 2.0063 2.5554 2.5593 2.6081 2.6139 9.3603 9.3654 10.9446 11.0586 11.5662 11.6745 12.2340 12.3340 k = 0.2680 0.5883 0.2493 ( 2480 PWs) bands (ev): -16.9312 -16.9298 -15.9465 -15.9351 -14.8103 -14.7984 -14.6929 -14.6762 -6.3765 -6.3722 -4.2697 -4.2258 -3.2157 -3.1837 -2.5936 -2.5418 -0.4985 -0.4804 0.0028 0.0099 0.8431 0.8590 0.9832 0.9899 1.4942 1.5154 2.0298 2.0314 2.5495 2.5535 2.5988 2.6049 9.3419 9.3468 10.9617 11.0761 11.5795 11.6896 12.2500 12.3499 k = 0.2553 0.5842 0.2549 ( 2482 PWs) bands (ev): -16.9518 -16.9503 -15.9252 -15.9140 -14.8074 -14.7956 -14.6863 -14.6696 -6.4137 -6.4092 -4.2475 -4.2042 -3.2315 -3.1990 -2.5975 -2.5458 -0.5004 -0.4827 0.0058 0.0133 0.8657 0.8822 0.9752 0.9812 1.5071 1.5276 2.0525 2.0541 2.5445 2.5485 2.5902 2.5969 9.3227 9.3274 10.9817 11.0967 11.5927 11.7047 12.2647 12.3644 k = 0.2425 0.5801 0.2606 ( 2482 PWs) bands (ev): -16.9722 -16.9707 -15.9042 -15.8932 -14.8042 -14.7926 -14.6795 -14.6626 -6.4515 -6.4469 -4.2248 -4.1821 -3.2466 -3.2136 -2.6027 -2.5511 -0.5008 -0.4836 0.0094 0.0172 0.8878 0.9057 0.9674 0.9720 1.5195 1.5394 2.0722 2.0738 2.5401 2.5441 2.5833 2.5905 9.3030 9.3074 11.0045 11.1201 11.6057 11.7197 12.2782 12.3776 k = 0.2297 0.5759 0.2662 ( 2484 PWs) bands (ev): -16.9923 -16.9908 -15.8837 -15.8729 -14.8008 -14.7894 -14.6723 -14.6554 -6.4896 -6.4850 -4.2019 -4.1601 -3.2607 -3.2273 -2.6090 -2.5578 -0.4999 -0.4833 0.0134 0.0216 0.9063 0.9265 0.9630 0.9658 1.5312 1.5506 2.0880 2.0898 2.5358 2.5397 2.5793 2.5869 9.2829 9.2870 11.0299 11.1460 11.6185 11.7345 12.2903 12.3893 k = 0.2170 0.5718 0.2719 ( 2488 PWs) bands (ev): -17.0118 -17.0104 -15.8638 -15.8533 -14.7972 -14.7861 -14.6648 -14.6480 -6.5277 -6.5230 -4.1793 -4.1385 -3.2737 -3.2399 -2.6163 -2.5656 -0.4978 -0.4818 0.0176 0.0261 0.9137 0.9329 0.9693 0.9747 1.5420 1.5610 2.0994 2.1017 2.5310 2.5347 2.5792 2.5869 9.2626 9.2665 11.0575 11.1741 11.6309 11.7490 12.3013 12.3996 k = 0.2042 0.5676 0.2775 ( 2486 PWs) bands (ev): -17.0308 -17.0294 -15.8449 -15.8347 -14.7935 -14.7827 -14.6570 -14.6404 -6.5653 -6.5607 -4.1572 -4.1176 -3.2852 -3.2512 -2.6246 -2.5745 -0.4946 -0.4793 0.0220 0.0308 0.9084 0.9246 0.9896 0.9980 1.5520 1.5706 2.1062 2.1090 2.5254 2.5287 2.5837 2.5910 9.2424 9.2459 11.0870 11.2042 11.6430 11.7631 12.3111 12.4086 k = 0.1915 0.5635 0.2831 ( 2487 PWs) bands (ev): -17.0489 -17.0476 -15.8268 -15.8170 -14.7897 -14.7794 -14.6489 -14.6327 -6.6023 -6.5977 -4.1360 -4.0977 -3.2952 -3.2609 -2.6337 -2.5843 -0.4904 -0.4758 0.0263 0.0355 0.8977 0.9123 1.0157 1.0258 1.5610 1.5792 2.1083 2.1116 2.5194 2.5223 2.5923 2.5990 9.2223 9.2256 11.1182 11.2358 11.6548 11.7769 12.3199 12.4163 k = 0.1787 0.5594 0.2888 ( 2491 PWs) bands (ev): -17.0662 -17.0649 -15.8099 -15.8005 -14.7860 -14.7760 -14.6407 -14.6250 -6.6381 -6.6337 -4.1159 -4.0791 -3.3033 -3.2690 -2.6435 -2.5951 -0.4854 -0.4715 0.0306 0.0400 0.8850 0.8989 1.0444 1.0553 1.5689 1.5868 2.1058 2.1097 2.5132 2.5157 2.6041 2.6103 9.2027 9.2057 11.1506 11.2685 11.6661 11.7901 12.3276 12.4226 k = 0.1659 0.5552 0.2944 ( 2489 PWs) bands (ev): -17.0826 -17.0814 -15.7940 -15.7851 -14.7822 -14.7728 -14.6324 -14.6172 -6.6727 -6.6684 -4.0971 -4.0621 -3.3095 -3.2753 -2.6539 -2.6066 -0.4796 -0.4665 0.0346 0.0442 0.8717 0.8850 1.0744 1.0858 1.5759 1.5934 2.0993 2.1036 2.5072 2.5095 2.6185 2.6240 9.1836 9.1864 11.1839 11.3018 11.6772 11.8028 12.3344 12.4277 k = 0.1532 0.5511 0.3001 ( 2491 PWs) bands (ev): -17.0980 -17.0968 -15.7793 -15.7709 -14.7785 -14.7697 -14.6240 -14.6095 -6.7057 -6.7016 -4.0798 -4.0467 -3.3136 -3.2798 -2.6647 -2.6188 -0.4733 -0.4610 0.0385 0.0481 0.8583 0.8712 1.1052 1.1170 1.5818 1.5990 2.0891 2.0937 2.5016 2.5037 2.6346 2.6396 9.1653 9.1678 11.2178 11.3353 11.6879 11.8148 12.3404 12.4315 k = 0.1404 0.5470 0.3057 ( 2493 PWs) bands (ev): -17.1123 -17.1112 -15.7657 -15.7579 -14.7750 -14.7668 -14.6157 -14.6021 -6.7370 -6.7330 -4.0641 -4.0332 -3.3157 -3.2825 -2.6757 -2.6315 -0.4665 -0.4551 0.0420 0.0516 0.8451 0.8575 1.1365 1.1485 1.5868 1.6037 2.0758 2.0807 2.4966 2.4985 2.6517 2.6562 9.1478 9.1501 11.2517 11.3683 11.6986 11.8261 12.3456 12.4341 k = 0.1276 0.5428 0.3113 ( 2500 PWs) bands (ev): -17.1255 -17.1245 -15.7534 -15.7462 -14.7716 -14.7640 -14.6076 -14.5948 -6.7662 -6.7624 -4.0501 -4.0216 -3.3159 -3.2835 -2.6868 -2.6446 -0.4595 -0.4490 0.0452 0.0547 0.8324 0.8443 1.1680 1.1801 1.5909 1.6074 2.0602 2.0652 2.4922 2.4939 2.6691 2.6731 9.1314 9.1334 11.2854 11.4001 11.7093 11.8364 12.3503 12.4355 k = 0.1149 0.5387 0.3170 ( 2502 PWs) bands (ev): -17.1375 -17.1366 -15.7422 -15.7356 -14.7684 -14.7615 -14.5998 -14.5880 -6.7931 -6.7897 -4.0379 -4.0119 -3.3141 -3.2830 -2.6977 -2.6578 -0.4524 -0.4428 0.0481 0.0573 0.8204 0.8317 1.1993 1.2115 1.5941 1.6102 2.0428 2.0478 2.4883 2.4899 2.6863 2.6899 9.1162 9.1180 11.3183 11.4301 11.7204 11.8458 12.3544 12.4357 k = 0.1021 0.5345 0.3226 ( 2502 PWs) bands (ev): -17.1483 -17.1475 -15.7323 -15.7263 -14.7655 -14.7592 -14.5923 -14.5816 -6.8177 -6.8146 -4.0273 -4.0039 -3.3108 -3.2813 -2.7083 -2.6710 -0.4454 -0.4367 0.0506 0.0594 0.8093 0.8198 1.2301 1.2422 1.5966 1.6122 2.0242 2.0291 2.4851 2.4865 2.7028 2.7060 9.1022 9.1038 11.3501 11.4574 11.7321 11.8539 12.3583 12.4347 k = 0.0893 0.5304 0.3283 ( 2506 PWs) bands (ev): -17.1580 -17.1572 -15.7235 -15.7183 -14.7627 -14.7573 -14.5853 -14.5758 -6.8398 -6.8370 -4.0182 -3.9977 -3.3062 -3.2788 -2.7181 -2.6839 -0.4386 -0.4309 0.0528 0.0610 0.7993 0.8088 1.2600 1.2720 1.5984 1.6135 2.0050 2.0097 2.4823 2.4836 2.7182 2.7210 9.0897 9.0910 11.3804 11.4813 11.7446 11.8605 12.3620 12.4325 k = 0.0766 0.5263 0.3339 ( 2508 PWs) bands (ev): -17.1664 -17.1657 -15.7159 -15.7114 -14.7603 -14.7556 -14.5789 -14.5707 -6.8592 -6.8567 -4.0106 -3.9929 -3.3005 -3.2757 -2.7270 -2.6964 -0.4322 -0.4255 0.0548 0.0622 0.7904 0.7989 1.2885 1.3001 1.5996 1.6139 1.9860 1.9904 2.4801 2.4812 2.7322 2.7346 9.0786 9.0798 11.4088 11.5011 11.7583 11.8654 12.3657 12.4293 k = 0.0638 0.5221 0.3396 ( 2512 PWs) bands (ev): -17.1735 -17.1729 -15.7095 -15.7056 -14.7581 -14.7542 -14.5732 -14.5663 -6.8757 -6.8737 -4.0043 -3.9895 -3.2944 -3.2726 -2.7347 -2.7081 -0.4264 -0.4207 0.0565 0.0629 0.7828 0.7902 1.3151 1.3259 1.6004 1.6137 1.9679 1.9718 2.4784 2.4793 2.7444 2.7465 9.0691 9.0701 11.4349 11.5162 11.7729 11.8684 12.3696 12.4252 k = 0.0511 0.5180 0.3452 ( 2506 PWs) bands (ev): -17.1793 -17.1789 -15.7041 -15.7011 -14.7563 -14.7531 -14.5683 -14.5627 -6.8894 -6.8877 -3.9991 -3.9873 -3.2880 -3.2699 -2.7409 -2.7189 -0.4213 -0.4167 0.0579 0.0633 0.7766 0.7827 1.3390 1.3487 1.6010 1.6129 1.9515 1.9548 2.4770 2.4777 2.7548 2.7564 9.0613 9.0621 11.4585 11.5265 11.7884 11.8690 12.3738 12.4202 k = 0.0383 0.5139 0.3508 ( 2504 PWs) bands (ev): -17.1839 -17.1835 -15.6999 -15.6976 -14.7547 -14.7523 -14.5642 -14.5600 -6.9000 -6.8988 -3.9949 -3.9860 -3.2820 -3.2679 -2.7453 -2.7283 -0.4170 -0.4136 0.0592 0.0633 0.7720 0.7766 1.3594 1.3676 1.6016 1.6114 1.9375 1.9401 2.4760 2.4766 2.7631 2.7643 9.0552 9.0558 11.4793 11.5321 11.8040 11.8671 12.3786 12.4145 k = 0.0255 0.5097 0.3565 ( 2499 PWs) bands (ev): -17.1871 -17.1869 -15.6968 -15.6953 -14.7535 -14.7519 -14.5611 -14.5582 -6.9076 -6.9068 -3.9916 -3.9857 -3.2766 -3.2669 -2.7477 -2.7361 -0.4137 -0.4114 0.0603 0.0631 0.7688 0.7719 1.3755 1.3815 1.6024 1.6095 1.9269 1.9287 2.4754 2.4757 2.7691 2.7700 9.0508 9.0512 11.4970 11.5331 11.8192 11.8625 12.3839 12.4084 k = 0.0128 0.5056 0.3621 ( 2504 PWs) bands (ev): -17.1890 -17.1889 -15.6948 -15.6940 -14.7526 -14.7518 -14.5589 -14.5575 -6.9121 -6.9117 -3.9891 -3.9861 -3.2722 -3.2673 -2.7480 -2.7421 -0.4115 -0.4103 0.0612 0.0627 0.7672 0.7688 1.3863 1.3895 1.6036 1.6074 1.9204 1.9213 2.4750 2.4752 2.7729 2.7733 9.0482 9.0484 11.5115 11.5298 11.8331 11.8552 12.3896 12.4021 k = 0.0000 0.5014 0.3678 ( 2502 PWs) bands (ev): -17.1896 -17.1896 -15.6939 -15.6939 -14.7521 -14.7521 -14.5577 -14.5577 -6.9135 -6.9135 -3.9872 -3.9872 -3.2690 -3.2690 -2.7462 -2.7462 -0.4103 -0.4103 0.0620 0.0620 0.7672 0.7672 1.3911 1.3911 1.6053 1.6053 1.9185 1.9185 2.4750 2.4750 2.7743 2.7743 9.0474 9.0474 11.5225 11.5225 11.8453 11.8453 12.3957 12.3957 k = 0.0000 0.5014 0.3678 ( 2502 PWs) bands (ev): -17.1896 -17.1896 -15.6939 -15.6939 -14.7521 -14.7521 -14.5577 -14.5577 -6.9135 -6.9135 -3.9872 -3.9872 -3.2690 -3.2690 -2.7462 -2.7462 -0.4103 -0.4103 0.0620 0.0620 0.7672 0.7672 1.3911 1.3911 1.6053 1.6053 1.9185 1.9185 2.4750 2.4750 2.7743 2.7743 9.0474 9.0474 11.5225 11.5225 11.8453 11.8453 12.3957 12.3957 k = 0.0069 0.4940 0.3780 ( 2504 PWs) bands (ev): -17.1891 -17.1890 -15.6949 -15.6940 -14.7529 -14.7514 -14.5581 -14.5576 -6.9129 -6.9125 -3.9931 -3.9866 -3.2709 -3.2638 -2.7468 -2.7449 -0.4115 -0.4102 0.0613 0.0622 0.7667 0.7681 1.3909 1.3920 1.6058 1.6073 1.9188 1.9190 2.4744 2.4751 2.7737 2.7740 9.0474 9.0477 11.5200 11.5247 11.8411 11.8491 12.3911 12.4001 k = 0.0139 0.4865 0.3882 ( 2498 PWs) bands (ev): -17.1874 -17.1872 -15.6972 -15.6954 -14.7539 -14.7510 -14.5587 -14.5577 -6.9107 -6.9100 -4.0038 -3.9911 -3.2692 -3.2553 -2.7468 -2.7429 -0.4136 -0.4111 0.0601 0.0617 0.7664 0.7693 1.3912 1.3934 1.6087 1.6117 1.9199 1.9203 2.4734 2.4748 2.7723 2.7728 9.0477 9.0484 11.5174 11.5266 11.8366 11.8524 12.3862 12.4041 k = 0.0208 0.4790 0.3984 ( 2500 PWs) bands (ev): -17.1847 -17.1843 -15.7007 -15.6980 -14.7551 -14.7508 -14.5597 -14.5581 -6.9070 -6.9059 -4.0192 -4.0006 -3.2642 -3.2440 -2.7461 -2.7404 -0.4166 -0.4129 0.0583 0.0607 0.7665 0.7707 1.3921 1.3952 1.6140 1.6185 1.9219 1.9223 2.4719 2.4740 2.7700 2.7707 9.0483 9.0494 11.5144 11.5283 11.8317 11.8552 12.3811 12.4077 k = 0.0278 0.4715 0.4086 ( 2500 PWs) bands (ev): -17.1807 -17.1803 -15.7054 -15.7019 -14.7564 -14.7507 -14.5609 -14.5588 -6.9017 -6.9003 -4.0387 -4.0149 -3.2561 -3.2301 -2.7449 -2.7372 -0.4205 -0.4156 0.0560 0.0592 0.7668 0.7724 1.3935 1.3975 1.6217 1.6276 1.9246 1.9252 2.4701 2.4728 2.7668 2.7678 9.0492 9.0507 11.5113 11.5298 11.8266 11.8575 12.3759 12.4109 k = 0.0347 0.4640 0.4188 ( 2508 PWs) bands (ev): -17.1757 -17.1752 -15.7113 -15.7069 -14.7579 -14.7508 -14.5624 -14.5598 -6.8949 -6.8931 -4.0619 -4.0335 -3.2454 -3.2143 -2.7431 -2.7335 -0.4251 -0.4190 0.0532 0.0571 0.7675 0.7742 1.3953 1.3999 1.6318 1.6389 1.9280 1.9288 2.4678 2.4713 2.7628 2.7640 9.0505 9.0523 11.5080 11.5312 11.8211 11.8593 12.3705 12.4137 k = 0.0417 0.4565 0.4291 ( 2504 PWs) bands (ev): -17.1696 -17.1689 -15.7184 -15.7133 -14.7594 -14.7510 -14.5642 -14.5610 -6.8867 -6.8845 -4.0883 -4.0560 -3.2325 -3.1970 -2.7408 -2.7293 -0.4301 -0.4229 0.0500 0.0545 0.7685 0.7763 1.3975 1.4025 1.6441 1.6523 1.9322 1.9332 2.4653 2.4695 2.7579 2.7594 9.0520 9.0542 11.5046 11.5326 11.8155 11.8605 12.3650 12.4159 k = 0.0486 0.4490 0.4393 ( 2500 PWs) bands (ev): -17.1623 -17.1616 -15.7267 -15.7208 -14.7610 -14.7513 -14.5662 -14.5625 -6.8769 -6.8745 -4.1174 -4.0818 -3.2177 -3.1785 -2.7380 -2.7246 -0.4356 -0.4273 0.0464 0.0515 0.7697 0.7785 1.3997 1.4050 1.6585 1.6678 1.9372 1.9383 2.4625 2.4674 2.7522 2.7539 9.0538 9.0563 11.5011 11.5339 11.8097 11.8612 12.3593 12.4175 k = 0.0556 0.4415 0.4495 ( 2498 PWs) bands (ev): -17.1540 -17.1532 -15.7362 -15.7296 -14.7627 -14.7518 -14.5684 -14.5643 -6.8658 -6.8630 -4.1489 -4.1104 -3.2017 -3.1592 -2.7349 -2.7195 -0.4411 -0.4319 0.0424 0.0481 0.7712 0.7808 1.4019 1.4072 1.6749 1.6850 1.9428 1.9441 2.4596 2.4651 2.7458 2.7477 9.0558 9.0586 11.4976 11.5354 11.8038 11.8613 12.3536 12.4185 k = 0.0625 0.4340 0.4597 ( 2498 PWs) bands (ev): -17.1446 -17.1436 -15.7469 -15.7396 -14.7643 -14.7522 -14.5710 -14.5663 -6.8533 -6.8503 -4.1823 -4.1415 -3.1847 -3.1396 -2.7315 -2.7141 -0.4466 -0.4364 0.0382 0.0443 0.7729 0.7832 1.4039 1.4091 1.6932 1.7040 1.9491 1.9505 2.4565 2.4628 2.7385 2.7406 9.0580 9.0612 11.4941 11.5369 11.7979 11.8609 12.3478 12.4189 k = 0.0694 0.4265 0.4699 ( 2498 PWs) bands (ev): -17.1341 -17.1331 -15.7589 -15.7509 -14.7658 -14.7526 -14.5738 -14.5686 -6.8395 -6.8362 -4.2173 -4.1746 -3.1670 -3.1198 -2.7278 -2.7084 -0.4519 -0.4408 0.0337 0.0402 0.7749 0.7857 1.4055 1.4104 1.7131 1.7246 1.9560 1.9576 2.4535 2.4604 2.7306 2.7329 9.0604 9.0639 11.4907 11.5388 11.7919 11.8600 12.3419 12.4185 k = 0.0764 0.4190 0.4801 ( 2496 PWs) bands (ev): -17.1226 -17.1215 -15.7719 -15.7634 -14.7672 -14.7530 -14.5768 -14.5711 -6.8244 -6.8209 -4.2536 -4.2093 -3.1491 -3.1000 -2.7240 -2.7026 -0.4567 -0.4447 0.0291 0.0359 0.7770 0.7883 1.4065 1.4110 1.7345 1.7466 1.9635 1.9652 2.4505 2.4581 2.7219 2.7244 9.0630 9.0667 11.4874 11.5409 11.7860 11.8586 12.3359 12.4174 k = 0.0833 0.4115 0.4904 ( 2496 PWs) bands (ev): -17.1101 -17.1090 -15.7861 -15.7770 -14.7685 -14.7533 -14.5801 -14.5739 -6.8082 -6.8044 -4.2910 -4.2454 -3.1311 -3.0805 -2.7201 -2.6968 -0.4608 -0.4480 0.0243 0.0314 0.7794 0.7910 1.4067 1.4106 1.7572 1.7697 1.9714 1.9734 2.4478 2.4560 2.7125 2.7152 9.0656 9.0697 11.4843 11.5434 11.7801 11.8568 12.3298 12.4155 k = 0.0903 0.4040 0.5006 ( 2492 PWs) bands (ev): -17.0966 -17.0954 -15.8015 -15.7919 -14.7696 -14.7535 -14.5836 -14.5769 -6.7908 -6.7869 -4.3293 -4.2825 -3.1131 -3.0615 -2.7163 -2.6910 -0.4641 -0.4506 0.0194 0.0267 0.7820 0.7938 1.4059 1.4091 1.7810 1.7939 1.9799 1.9820 2.4453 2.4542 2.7025 2.7054 9.0684 9.0726 11.4814 11.5464 11.7745 11.8547 12.3235 12.4129 k = 0.0972 0.3965 0.5108 ( 2498 PWs) bands (ev): -17.0822 -17.0809 -15.8179 -15.8079 -14.7704 -14.7536 -14.5873 -14.5801 -6.7725 -6.7684 -4.3681 -4.3204 -3.0955 -3.0430 -2.7125 -2.6853 -0.4665 -0.4522 0.0145 0.0220 0.7848 0.7967 1.4039 1.4064 1.8057 1.8188 1.9888 1.9910 2.4432 2.4527 2.6919 2.6950 9.0711 9.0756 11.4787 11.5497 11.7690 11.8524 12.3170 12.4093 k = 0.1042 0.3891 0.5210 ( 2494 PWs) bands (ev): -17.0669 -17.0655 -15.8354 -15.8249 -14.7710 -14.7535 -14.5913 -14.5836 -6.7532 -6.7490 -4.4073 -4.3588 -3.0782 -3.0251 -2.7090 -2.6799 -0.4677 -0.4527 0.0096 0.0172 0.7878 0.7998 1.4005 1.4023 1.8310 1.8444 1.9981 2.0004 2.4416 2.4517 2.6808 2.6841 9.0739 9.0787 11.4762 11.5536 11.7639 11.8500 12.3104 12.4050 k = 0.1111 0.3816 0.5312 ( 2500 PWs) bands (ev): -17.0507 -17.0493 -15.8539 -15.8431 -14.7713 -14.7531 -14.5954 -14.5873 -6.7331 -6.7288 -4.4467 -4.3975 -3.0614 -3.0079 -2.7056 -2.6747 -0.4677 -0.4519 0.0047 0.0124 0.7911 0.8030 1.3956 1.3969 1.8566 1.8702 2.0078 2.0103 2.4405 2.4511 2.6691 2.6726 9.0766 9.0816 11.4739 11.5580 11.7593 11.8476 12.3034 12.3998 k = 0.1181 0.3741 0.5414 ( 2506 PWs) bands (ev): -17.0337 -17.0322 -15.8733 -15.8622 -14.7713 -14.7525 -14.5998 -14.5911 -6.7122 -6.7079 -4.4862 -4.4364 -3.0451 -2.9915 -2.7026 -2.6700 -0.4664 -0.4499 -0.0002 0.0077 0.7946 0.8064 1.3888 1.3903 1.8824 1.8960 2.0179 2.0205 2.4400 2.4510 2.6570 2.6607 9.0793 9.0845 11.4718 11.5627 11.7552 11.8454 12.2963 12.3938 k = 0.1250 0.3666 0.5517 ( 2506 PWs) bands (ev): -17.0159 -17.0144 -15.8936 -15.8822 -14.7709 -14.7516 -14.6044 -14.5952 -6.6908 -6.6865 -4.5255 -4.4752 -3.0294 -2.9759 -2.7000 -2.6657 -0.4638 -0.4466 -0.0049 0.0030 0.7985 0.8101 1.3801 1.3823 1.9081 1.9214 2.0286 2.0314 2.4401 2.4515 2.6446 2.6485 9.0819 9.0873 11.4698 11.5678 11.7517 11.8435 12.2888 12.3869 k = 0.1319 0.3591 0.5619 ( 2504 PWs) bands (ev): -16.9974 -16.9959 -15.9147 -15.9031 -14.7702 -14.7505 -14.6091 -14.5995 -6.6689 -6.6646 -4.5645 -4.5137 -3.0143 -2.9612 -2.6977 -2.6619 -0.4597 -0.4418 -0.0097 -0.0017 0.8028 0.8142 1.3697 1.3728 1.9331 1.9461 2.0400 2.0429 2.4408 2.4525 2.6318 2.6359 9.0845 9.0900 11.4679 11.5732 11.7492 11.8421 12.2810 12.3792 k = 0.1389 0.3516 0.5721 ( 2502 PWs) bands (ev): -16.9783 -16.9767 -15.9365 -15.9247 -14.7691 -14.7491 -14.6140 -14.6040 -6.6466 -6.6423 -4.6030 -4.5517 -2.9999 -2.9473 -2.6959 -2.6586 -0.4544 -0.4356 -0.0143 -0.0062 0.8075 0.8186 1.3575 1.3617 1.9573 1.9695 2.0522 2.0555 2.4420 2.4539 2.6188 2.6230 9.0869 9.0925 11.4661 11.5785 11.7476 11.8414 12.2728 12.3706 k = 0.1458 0.3441 0.5823 ( 2506 PWs) bands (ev): -16.9586 -16.9570 -15.9589 -15.9470 -14.7676 -14.7473 -14.6191 -14.6086 -6.6241 -6.6200 -4.6408 -4.5891 -2.9861 -2.9342 -2.6946 -2.6560 -0.4476 -0.4281 -0.0189 -0.0108 0.8126 0.8234 1.3437 1.3490 1.9800 1.9910 2.0655 2.0696 2.4436 2.4558 2.6056 2.6100 9.0891 9.0949 11.4643 11.5837 11.7472 11.8416 12.2642 12.3612 k = 0.1528 0.3366 0.5925 ( 2510 PWs) bands (ev): -16.9384 -16.9368 -15.9818 -15.9697 -14.7658 -14.7453 -14.6243 -14.6134 -6.6016 -6.5976 -4.6778 -4.6256 -2.9730 -2.9221 -2.6937 -2.6539 -0.4397 -0.4194 -0.0235 -0.0153 0.8183 0.8287 1.3284 1.3348 2.0008 2.0102 2.0802 2.0854 2.4457 2.4579 2.5923 2.5969 9.0912 9.0971 11.4625 11.5884 11.7482 11.8427 12.2552 12.3511 k = 0.1597 0.3291 0.6027 ( 2502 PWs) bands (ev): -16.9178 -16.9163 -16.0051 -15.9928 -14.7636 -14.7430 -14.6297 -14.6183 -6.5792 -6.5754 -4.7137 -4.6611 -2.9604 -2.9108 -2.6933 -2.6524 -0.4307 -0.4094 -0.0280 -0.0197 0.8245 0.8345 1.3116 1.3191 2.0193 2.0269 2.0963 2.1031 2.4479 2.4603 2.5791 2.5839 9.0931 9.0992 11.4606 11.5925 11.7509 11.8448 12.2459 12.3402 k = 0.1667 0.3216 0.6129 ( 2500 PWs) bands (ev): -16.8970 -16.8955 -16.0286 -16.0162 -14.7611 -14.7403 -14.6351 -14.6234 -6.5571 -6.5535 -4.7483 -4.6953 -2.9485 -2.9005 -2.6932 -2.6515 -0.4207 -0.3985 -0.0325 -0.0241 0.8314 0.8409 1.2934 1.3021 2.0355 2.0413 2.1138 2.1223 2.4503 2.4626 2.5660 2.5710 9.0948 9.1010 11.4586 11.5958 11.7552 11.8481 12.2362 12.3287 k = 0.1736 0.3141 0.6232 ( 2500 PWs) bands (ev): -16.8761 -16.8746 -16.0521 -16.0396 -14.7583 -14.7374 -14.6407 -14.6285 -6.5356 -6.5322 -4.7814 -4.7280 -2.9373 -2.8911 -2.6936 -2.6512 -0.4099 -0.3867 -0.0370 -0.0286 0.8390 0.8479 1.2741 1.2840 2.0495 2.0538 2.1323 2.1422 2.4526 2.4649 2.5532 2.5584 9.0964 9.1026 11.4566 11.5981 11.7614 11.8524 12.2262 12.3165 k = 0.1806 0.3066 0.6334 ( 2496 PWs) bands (ev): -16.8552 -16.8538 -16.0754 -16.0628 -14.7551 -14.7341 -14.6464 -14.6338 -6.5147 -6.5116 -4.8128 -4.7591 -2.9266 -2.8826 -2.6942 -2.6513 -0.3985 -0.3742 -0.0416 -0.0330 0.8473 0.8556 1.2539 1.2650 2.0618 2.0650 2.1513 2.1622 2.4545 2.4668 2.5409 2.5464 9.0978 9.1041 11.4545 11.5994 11.7691 11.8578 12.2160 12.3039 k = 0.1875 0.2991 0.6436 ( 2492 PWs) bands (ev): -16.8346 -16.8333 -16.0984 -16.0857 -14.7516 -14.7306 -14.6521 -14.6392 -6.4948 -6.4920 -4.8423 -4.7882 -2.9166 -2.8750 -2.6951 -2.6519 -0.3868 -0.3614 -0.0461 -0.0374 0.8563 0.8640 1.2329 1.2454 2.0725 2.0751 2.1702 2.1818 2.4559 2.4680 2.5295 2.5353 9.0990 9.1054 11.4524 11.5998 11.7784 11.8640 12.2057 12.2909 k = 0.1944 0.2917 0.6538 ( 2490 PWs) bands (ev): -16.8144 -16.8133 -16.1207 -16.1078 -14.7478 -14.7268 -14.6578 -14.6446 -6.4761 -6.4736 -4.8696 -4.8151 -2.9071 -2.8685 -2.6962 -2.6529 -0.3751 -0.3485 -0.0507 -0.0418 0.8660 0.8731 1.2114 1.2253 2.0821 2.0843 2.1885 2.2005 2.4564 2.4683 2.5191 2.5253 9.1001 9.1065 11.4503 11.5995 11.7889 11.8709 12.1955 12.2778 k = 0.2014 0.2842 0.6640 ( 2486 PWs) bands (ev): -16.7951 -16.7942 -16.1420 -16.1290 -14.7438 -14.7228 -14.6635 -14.6501 -6.4588 -6.4566 -4.8945 -4.8396 -2.8983 -2.8630 -2.6973 -2.6542 -0.3635 -0.3358 -0.0552 -0.0461 0.8765 0.8828 1.1899 1.2051 2.0906 2.0928 2.2060 2.2181 2.4556 2.4672 2.5104 2.5171 9.1010 9.1075 11.4483 11.5987 11.8001 11.8781 12.1856 12.2647 k = 0.2083 0.2767 0.6742 ( 2490 PWs) bands (ev): -16.7769 -16.7762 -16.1619 -16.1488 -14.7396 -14.7186 -14.6692 -14.6556 -6.4432 -6.4413 -4.9167 -4.8615 -2.8901 -2.8586 -2.6985 -2.6556 -0.3526 -0.3235 -0.0597 -0.0502 0.8875 0.8930 1.1685 1.1853 2.0981 2.1004 2.2221 2.2341 2.4533 2.4643 2.5038 2.5109 9.1017 9.1082 11.4464 11.5976 11.8118 11.8853 12.1762 12.2518 k = 0.2153 0.2692 0.6845 ( 2490 PWs) bands (ev): -16.7603 -16.7597 -16.1801 -16.1668 -14.7352 -14.7142 -14.6748 -14.6612 -6.4295 -6.4278 -4.9361 -4.8805 -2.8826 -2.8553 -2.6995 -2.6571 -0.3425 -0.3122 -0.0639 -0.0541 0.8988 0.9035 1.1477 1.1663 2.1046 2.1070 2.2368 2.2483 2.4496 2.4597 2.4994 2.5067 9.1023 9.1089 11.4446 11.5963 11.8234 11.8920 12.1676 12.2395 k = 0.2222 0.2617 0.6947 ( 2488 PWs) bands (ev): -16.7457 -16.7452 -16.1960 -16.1825 -14.7307 -14.7096 -14.6803 -14.6667 -6.4179 -6.4165 -4.9522 -4.8963 -2.8757 -2.8532 -2.7004 -2.6586 -0.3336 -0.3021 -0.0678 -0.0576 0.9099 0.9142 1.1282 1.1487 2.1102 2.1127 2.2497 2.2604 2.4453 2.4540 2.4968 2.5042 9.1028 9.1094 11.4431 11.5950 11.8344 11.8980 12.1603 12.2283 k = 0.2292 0.2542 0.7049 ( 2480 PWs) bands (ev): -16.7335 -16.7333 -16.2092 -16.1955 -14.7263 -14.7049 -14.6853 -14.6722 -6.4087 -6.4074 -4.9650 -4.9089 -2.8697 -2.8522 -2.7011 -2.6599 -0.3263 -0.2937 -0.0711 -0.0605 0.9202 0.9245 1.1108 1.1332 2.1146 2.1172 2.2605 2.2702 2.4411 2.4481 2.4955 2.5028 9.1032 9.1098 11.4419 11.5939 11.8441 11.9028 12.1544 12.2186 k = 0.2361 0.2467 0.7151 ( 2478 PWs) bands (ev): -16.7244 -16.7243 -16.2191 -16.2053 -14.7223 -14.7004 -14.6896 -14.6776 -6.4019 -6.4009 -4.9743 -4.9180 -2.8644 -2.8523 -2.7016 -2.6609 -0.3208 -0.2874 -0.0737 -0.0628 0.9285 0.9338 1.0964 1.1209 2.1179 2.1206 2.2688 2.2772 2.4379 2.4428 2.4948 2.5021 9.1035 9.1101 11.4411 11.5930 11.8519 11.9062 12.1501 12.2111 k = 0.2431 0.2392 0.7253 ( 2478 PWs) bands (ev): -16.7187 -16.7187 -16.2252 -16.2113 -14.7191 -14.6974 -14.6911 -14.6828 -6.3978 -6.3969 -4.9799 -4.9235 -2.8602 -2.8535 -2.7019 -2.6616 -0.3174 -0.2834 -0.0753 -0.0642 0.9341 0.9404 1.0867 1.1128 2.1199 2.1226 2.2741 2.2814 2.4362 2.4388 2.4945 2.5017 9.1036 9.1102 11.4405 11.5924 11.8570 11.9081 12.1476 12.2062 k = 0.2500 0.2317 0.7355 ( 2488 PWs) bands (ev): -16.7168 -16.7168 -16.2273 -16.2133 -14.7178 -14.6973 -14.6883 -14.6872 -6.3964 -6.3955 -4.9818 -4.9254 -2.8579 -2.8548 -2.7020 -2.6618 -0.3163 -0.2821 -0.0759 -0.0647 0.9361 0.9428 1.0833 1.1100 2.1206 2.1233 2.2760 2.2828 2.4363 2.4367 2.4944 2.5016 9.1036 9.1103 11.4403 11.5922 11.8587 11.9087 12.1468 12.2045 k = 0.2500 0.2317 0.7355 ( 2488 PWs) bands (ev): -16.7168 -16.7168 -16.2273 -16.2133 -14.7178 -14.6973 -14.6883 -14.6872 -6.3964 -6.3955 -4.9818 -4.9254 -2.8579 -2.8548 -2.7020 -2.6618 -0.3163 -0.2821 -0.0759 -0.0647 0.9361 0.9428 1.0833 1.1100 2.1206 2.1233 2.2760 2.2828 2.4363 2.4367 2.4944 2.5016 9.1036 9.1103 11.4403 11.5922 11.8587 11.9087 12.1468 12.2045 k = 0.2578 0.2390 0.7257 ( 2483 PWs) bands (ev): -16.7177 -16.7176 -16.2263 -16.2124 -14.7184 -14.6973 -14.6903 -14.6845 -6.3972 -6.3962 -4.9811 -4.9248 -2.8586 -2.8535 -2.7014 -2.6612 -0.3170 -0.2829 -0.0762 -0.0651 0.9349 0.9414 1.0844 1.1107 2.1204 2.1231 2.2755 2.2826 2.4363 2.4380 2.4945 2.5017 9.1036 9.1103 11.4408 11.5925 11.8582 11.9087 12.1474 12.2055 k = 0.2656 0.2462 0.7158 ( 2481 PWs) bands (ev): -16.7200 -16.7200 -16.2238 -16.2100 -14.7199 -14.6984 -14.6907 -14.6812 -6.3992 -6.3983 -4.9792 -4.9231 -2.8592 -2.8511 -2.6996 -2.6594 -0.3194 -0.2859 -0.0767 -0.0659 0.9310 0.9365 1.0879 1.1131 2.1200 2.1227 2.2746 2.2820 2.4377 2.4408 2.4947 2.5019 9.1036 9.1102 11.4421 11.5934 11.8567 11.9085 12.1493 12.2082 k = 0.2734 0.2534 0.7059 ( 2478 PWs) bands (ev): -16.7236 -16.7235 -16.2199 -16.2062 -14.7221 -14.7009 -14.6888 -14.6780 -6.4024 -6.4013 -4.9760 -4.9205 -2.8592 -2.8479 -2.6966 -2.6566 -0.3239 -0.2912 -0.0768 -0.0665 0.9239 0.9281 1.0935 1.1171 2.1194 2.1220 2.2734 2.2812 2.4403 2.4446 2.4950 2.5023 9.1036 9.1102 11.4441 11.5946 11.8545 11.9083 12.1525 12.2124 k = 0.2812 0.2607 0.6960 ( 2485 PWs) bands (ev): -16.7280 -16.7279 -16.2151 -16.2016 -14.7245 -14.7038 -14.6861 -14.6748 -6.4063 -6.4052 -4.9718 -4.9169 -2.8583 -2.8441 -2.6925 -2.6528 -0.3306 -0.2991 -0.0759 -0.0666 0.9136 0.9163 1.1005 1.1223 2.1186 2.1211 2.2723 2.2803 2.4440 2.4492 2.4954 2.5027 9.1037 9.1102 11.4467 11.5960 11.8518 11.9082 12.1566 12.2178 k = 0.2891 0.2679 0.6862 ( 2487 PWs) bands (ev): -16.7331 -16.7328 -16.2095 -16.1963 -14.7271 -14.7068 -14.6831 -14.6719 -6.4108 -6.4096 -4.9666 -4.9125 -2.8566 -2.8397 -2.6876 -2.6483 -0.3395 -0.3097 -0.0739 -0.0656 0.9004 0.9019 1.1082 1.1280 2.1175 2.1201 2.2718 2.2798 2.4485 2.4544 2.4959 2.5032 9.1039 9.1104 11.4497 11.5975 11.8489 11.9082 12.1618 12.2242 k = 0.2969 0.2752 0.6763 ( 2485 PWs) bands (ev): -16.7384 -16.7381 -16.2036 -16.1906 -14.7297 -14.7098 -14.6801 -14.6692 -6.4155 -6.4143 -4.9607 -4.9075 -2.8542 -2.8347 -2.6817 -2.6431 -0.3507 -0.3226 -0.0709 -0.0634 0.8843 0.8859 1.1156 1.1337 2.1162 2.1189 2.2719 2.2798 2.4536 2.4600 2.4965 2.5038 9.1044 9.1107 11.4530 11.5988 11.8460 11.9084 12.1677 12.2313 k = 0.3047 0.2824 0.6664 ( 2483 PWs) bands (ev): -16.7438 -16.7435 -16.1976 -16.1848 -14.7323 -14.7126 -14.6772 -14.6668 -6.4202 -6.4190 -4.9541 -4.9019 -2.8509 -2.8292 -2.6752 -2.6373 -0.3637 -0.3376 -0.0670 -0.0600 0.8659 0.8685 1.1223 1.1388 2.1146 2.1177 2.2728 2.2805 2.4590 2.4657 2.4971 2.5046 9.1050 9.1113 11.4562 11.5998 11.8432 11.9089 12.1741 12.2388 k = 0.3125 0.2896 0.6565 ( 2485 PWs) bands (ev): -16.7491 -16.7487 -16.1916 -16.1790 -14.7348 -14.7154 -14.6746 -14.6648 -6.4247 -6.4233 -4.9469 -4.8959 -2.8470 -2.8230 -2.6681 -2.6311 -0.3784 -0.3541 -0.0626 -0.0555 0.8462 0.8499 1.1276 1.1427 2.1127 2.1163 2.2747 2.2820 2.4644 2.4714 2.4979 2.5054 9.1060 9.1121 11.4593 11.6004 11.8406 11.9098 12.1808 12.2465 k = 0.3203 0.2969 0.6467 ( 2487 PWs) bands (ev): -16.7541 -16.7536 -16.1858 -16.1735 -14.7373 -14.7180 -14.6722 -14.6631 -6.4285 -6.4272 -4.9394 -4.8896 -2.8424 -2.8165 -2.6605 -2.6246 -0.3942 -0.3715 -0.0580 -0.0504 0.8257 0.8304 1.1311 1.1453 2.1105 2.1147 2.2774 2.2845 2.4698 2.4770 2.4989 2.5064 9.1072 9.1133 11.4619 11.6003 11.8382 11.9111 12.1875 12.2541 k = 0.3281 0.3041 0.6368 ( 2485 PWs) bands (ev): -16.7586 -16.7581 -16.1804 -16.1684 -14.7396 -14.7204 -14.6702 -14.6619 -6.4317 -6.4303 -4.9317 -4.8830 -2.8372 -2.8094 -2.6526 -2.6179 -0.4106 -0.3896 -0.0535 -0.0450 0.8048 0.8105 1.1328 1.1461 2.1080 2.1129 2.2810 2.2879 2.4749 2.4823 2.5000 2.5076 9.1090 9.1149 11.4639 11.5995 11.8361 11.9129 12.1939 12.2614 k = 0.3359 0.3114 0.6269 ( 2487 PWs) bands (ev): -16.7626 -16.7620 -16.1755 -16.1637 -14.7418 -14.7228 -14.6686 -14.6612 -6.4338 -6.4325 -4.9238 -4.8764 -2.8317 -2.8021 -2.6445 -2.6112 -0.4273 -0.4077 -0.0494 -0.0397 0.7840 0.7904 1.1324 1.1450 2.1053 2.1108 2.2852 2.2922 2.4795 2.4872 2.5014 2.5090 9.1111 9.1170 11.4650 11.5978 11.8344 11.9152 12.1996 12.2682 k = 0.3438 0.3186 0.6171 ( 2487 PWs) bands (ev): -16.7659 -16.7653 -16.1712 -16.1597 -14.7439 -14.7250 -14.6674 -14.6611 -6.4348 -6.4335 -4.9159 -4.8698 -2.8257 -2.7944 -2.6365 -2.6046 -0.4438 -0.4255 -0.0459 -0.0350 0.7636 0.7707 1.1298 1.1421 2.1023 2.1085 2.2901 2.2972 2.4835 2.4915 2.5031 2.5107 9.1137 9.1195 11.4651 11.5951 11.8331 11.9179 12.2045 12.2741 k = 0.3516 0.3259 0.6072 ( 2497 PWs) bands (ev): -16.7685 -16.7679 -16.1676 -16.1563 -14.7458 -14.7270 -14.6668 -14.6614 -6.4345 -6.4332 -4.9080 -4.8632 -2.8195 -2.7866 -2.6285 -2.5982 -0.4598 -0.4426 -0.0433 -0.0313 0.7439 0.7517 1.1252 1.1373 2.0991 2.1059 2.2953 2.3027 2.4867 2.4951 2.5052 2.5128 9.1168 9.1225 11.4640 11.5914 11.8321 11.9211 12.2080 12.2789 k = 0.3594 0.3331 0.5973 ( 2499 PWs) bands (ev): -16.7703 -16.7697 -16.1647 -16.1536 -14.7476 -14.7289 -14.6667 -14.6623 -6.4327 -6.4315 -4.9002 -4.8568 -2.8131 -2.7786 -2.6209 -2.5922 -0.4748 -0.4586 -0.0420 -0.0288 0.7254 0.7337 1.1187 1.1307 2.0956 2.1029 2.3007 2.3085 2.4891 2.4979 2.5077 2.5154 9.1206 9.1261 11.4616 11.5866 11.8315 11.9247 12.2101 12.2824 k = 0.3672 0.3403 0.5874 ( 2497 PWs) bands (ev): -16.7712 -16.7706 -16.1626 -16.1517 -14.7493 -14.7307 -14.6672 -14.6638 -6.4293 -6.4281 -4.8927 -4.8504 -2.8066 -2.7706 -2.6137 -2.5866 -0.4886 -0.4734 -0.0421 -0.0279 0.7083 0.7171 1.1102 1.1225 2.0919 2.0996 2.3060 2.3142 2.4907 2.4999 2.5108 2.5185 9.1249 9.1304 11.4577 11.5807 11.8311 11.9285 12.2104 12.2844 k = 0.3750 0.3476 0.5776 ( 2497 PWs) bands (ev): -16.7713 -16.7707 -16.1613 -16.1505 -14.7508 -14.7323 -14.6683 -14.6658 -6.4243 -6.4232 -4.8854 -4.8443 -2.8002 -2.7627 -2.6071 -2.5817 -0.5009 -0.4865 -0.0439 -0.0289 0.6929 0.7022 1.1001 1.1126 2.0878 2.0960 2.3109 2.3196 2.4917 2.5012 2.5143 2.5220 9.1298 9.1352 11.4523 11.5736 11.8311 11.9325 12.2087 12.2847 k = 0.3828 0.3548 0.5677 ( 2497 PWs) bands (ev): -16.7705 -16.7700 -16.1608 -16.1501 -14.7523 -14.7337 -14.6701 -14.6682 -6.4177 -6.4166 -4.8783 -4.8383 -2.7939 -2.7549 -2.6013 -2.5775 -0.5114 -0.4978 -0.0476 -0.0318 0.6796 0.6891 1.0885 1.1015 2.0834 2.0919 2.3151 2.3242 2.4923 2.5020 2.5181 2.5257 9.1354 9.1407 11.4454 11.5653 11.8312 11.9366 12.2050 12.2832 k = 0.3906 0.3621 0.5578 ( 2498 PWs) bands (ev): -16.7689 -16.7683 -16.1612 -16.1506 -14.7535 -14.7351 -14.6728 -14.6708 -6.4094 -6.4083 -4.8716 -4.8325 -2.7878 -2.7474 -2.5963 -2.5741 -0.5200 -0.5071 -0.0532 -0.0367 0.6683 0.6779 1.0757 1.0891 2.0786 2.0874 2.3182 2.3277 2.4927 2.5026 2.5221 2.5298 9.1416 9.1468 11.4370 11.5558 11.8314 11.9404 12.1991 12.2799 k = 0.3984 0.3693 0.5479 ( 2498 PWs) bands (ev): -16.7664 -16.7659 -16.1624 -16.1518 -14.7547 -14.7362 -14.6763 -14.6737 -6.3995 -6.3983 -4.8650 -4.8268 -2.7820 -2.7402 -2.5925 -2.5716 -0.5266 -0.5142 -0.0607 -0.0437 0.6591 0.6688 1.0618 1.0759 2.0734 2.0825 2.3198 2.3295 2.4933 2.5034 2.5263 2.5340 9.1484 9.1536 11.4272 11.5451 11.8314 11.9439 12.1912 12.2749 k = 0.4062 0.3765 0.5381 ( 2494 PWs) bands (ev): -16.7631 -16.7626 -16.1643 -16.1537 -14.7557 -14.7373 -14.6804 -14.6770 -6.3881 -6.3868 -4.8588 -4.8211 -2.7767 -2.7334 -2.5898 -2.5700 -0.5309 -0.5190 -0.0700 -0.0526 0.6520 0.6617 1.0471 1.0619 2.0678 2.0771 2.3195 2.3293 2.4942 2.5045 2.5307 2.5384 9.1558 9.1609 11.4159 11.5332 11.8313 11.9468 12.1814 12.2682 k = 0.4141 0.3838 0.5282 ( 2490 PWs) bands (ev): -16.7591 -16.7586 -16.1670 -16.1564 -14.7565 -14.7381 -14.6850 -14.6806 -6.3752 -6.3739 -4.8526 -4.8155 -2.7718 -2.7271 -2.5883 -2.5693 -0.5331 -0.5215 -0.0809 -0.0632 0.6468 0.6564 1.0318 1.0474 2.0617 2.0713 2.3169 2.3266 2.4959 2.5062 2.5353 2.5430 9.1638 9.1689 11.4034 11.5203 11.8306 11.9488 12.1699 12.2600 k = 0.4219 0.3910 0.5183 ( 2485 PWs) bands (ev): -16.7543 -16.7539 -16.1704 -16.1597 -14.7573 -14.7389 -14.6901 -14.6847 -6.3609 -6.3595 -4.8466 -4.8098 -2.7675 -2.7213 -2.5881 -2.5696 -0.5330 -0.5217 -0.0931 -0.0752 0.6433 0.6528 1.0163 1.0328 2.0551 2.0649 2.3116 2.3211 2.4984 2.5087 2.5401 2.5477 9.1724 9.1774 11.3897 11.5065 11.8294 11.9497 12.1571 12.2506 k = 0.4297 0.3983 0.5085 ( 2484 PWs) bands (ev): -16.7489 -16.7485 -16.1744 -16.1636 -14.7579 -14.7395 -14.6955 -14.6891 -6.3455 -6.3441 -4.8406 -4.8040 -2.7639 -2.7162 -2.5893 -2.5708 -0.5309 -0.5197 -0.1062 -0.0881 0.6410 0.6504 1.0008 1.0182 2.0480 2.0579 2.3036 2.3126 2.5019 2.5120 2.5450 2.5527 9.1815 9.1865 11.3750 11.4917 11.8273 11.9491 12.1433 12.2402 k = 0.4375 0.4055 0.4986 ( 2486 PWs) bands (ev): -16.7431 -16.7427 -16.1789 -16.1679 -14.7585 -14.7400 -14.7011 -14.6939 -6.3291 -6.3277 -4.8345 -4.7978 -2.7610 -2.7119 -2.5917 -2.5730 -0.5267 -0.5155 -0.1198 -0.1015 0.6397 0.6490 0.9857 1.0040 2.0402 2.0503 2.2928 2.3011 2.5064 2.5163 2.5501 2.5577 9.1910 9.1960 11.3594 11.4761 11.8242 11.9467 12.1290 12.2291 k = 0.4453 0.4127 0.4887 ( 2485 PWs) bands (ev): -16.7369 -16.7366 -16.1837 -16.1725 -14.7589 -14.7404 -14.7070 -14.6989 -6.3120 -6.3106 -4.8282 -4.7912 -2.7590 -2.7083 -2.5954 -2.5762 -0.5208 -0.5095 -0.1334 -0.1149 0.6388 0.6482 0.9712 0.9905 2.0317 2.0420 2.2792 2.2869 2.5117 2.5213 2.5554 2.5629 9.2010 9.2060 11.3431 11.4600 11.8200 11.9423 12.1148 12.2176 k = 0.4531 0.4200 0.4788 ( 2482 PWs) bands (ev): -16.7305 -16.7303 -16.1887 -16.1773 -14.7593 -14.7408 -14.7129 -14.7041 -6.2945 -6.2930 -4.8214 -4.7840 -2.7579 -2.7055 -2.6002 -2.5802 -0.5135 -0.5019 -0.1463 -0.1276 0.6379 0.6474 0.9577 0.9781 2.0224 2.0329 2.2630 2.2700 2.5177 2.5271 2.5609 2.5683 9.2113 9.2163 11.3263 11.4434 11.8146 11.9355 12.1010 12.2059 k = 0.4609 0.4272 0.4690 ( 2480 PWs) bands (ev): -16.7242 -16.7240 -16.1936 -16.1820 -14.7597 -14.7410 -14.7187 -14.7095 -6.2769 -6.2754 -4.8140 -4.7760 -2.7577 -2.7038 -2.6059 -2.5851 -0.5051 -0.4932 -0.1579 -0.1389 0.6364 0.6461 0.9457 0.9670 2.0122 2.0229 2.2446 2.2508 2.5241 2.5333 2.5664 2.5737 9.2219 9.2269 11.3092 11.4265 11.8080 11.9264 12.0879 12.1941 k = 0.4688 0.4345 0.4591 ( 2484 PWs) bands (ev): -16.7181 -16.7180 -16.1983 -16.1865 -14.7601 -14.7414 -14.7243 -14.7150 -6.2594 -6.2580 -4.8057 -4.7671 -2.7586 -2.7030 -2.6126 -2.5909 -0.4961 -0.4839 -0.1675 -0.1482 0.6340 0.6439 0.9355 0.9575 2.0009 2.0117 2.2241 2.2297 2.5310 2.5399 2.5721 2.5793 9.2327 9.2377 11.2920 11.4096 11.8001 11.9149 12.0757 12.1824 k = 0.4766 0.4417 0.4492 ( 2484 PWs) bands (ev): -16.7127 -16.7126 -16.2023 -16.1903 -14.7607 -14.7419 -14.7294 -14.7204 -6.2425 -6.2411 -4.7965 -4.7570 -2.7605 -2.7034 -2.6199 -2.5974 -0.4872 -0.4746 -0.1742 -0.1546 0.6302 0.6404 0.9274 0.9500 1.9883 1.9993 2.2022 2.2072 2.5380 2.5468 2.5778 2.5849 9.2435 9.2486 11.2748 11.3927 11.7911 11.9015 12.0644 12.1708 k = 0.4844 0.4489 0.4393 ( 2486 PWs) bands (ev): -16.7082 -16.7081 -16.2055 -16.1931 -14.7615 -14.7431 -14.7332 -14.7258 -6.2265 -6.2251 -4.7859 -4.7456 -2.7636 -2.7049 -2.6278 -2.6046 -0.4789 -0.4659 -0.1773 -0.1573 0.6249 0.6352 0.9216 0.9446 1.9741 1.9852 2.1791 2.1836 2.5451 2.5537 2.5836 2.5906 9.2544 9.2595 11.2580 11.3762 11.7810 11.8864 12.0537 12.1594 k = 0.4922 0.4562 0.4295 ( 2482 PWs) bands (ev): -16.7049 -16.7048 -16.2072 -16.1947 -14.7629 -14.7452 -14.7354 -14.7309 -6.2118 -6.2104 -4.7738 -4.7326 -2.7679 -2.7077 -2.6362 -2.6123 -0.4717 -0.4584 -0.1761 -0.1558 0.6178 0.6281 0.9182 0.9414 1.9579 1.9692 2.1556 2.1595 2.5521 2.5605 2.5895 2.5963 9.2652 9.2704 11.2418 11.3602 11.7700 11.8702 12.0433 12.1479 k = 0.5000 0.4634 0.4196 ( 2492 PWs) bands (ev): -16.7033 -16.7032 -16.2073 -16.1946 -14.7650 -14.7477 -14.7369 -14.7350 -6.1988 -6.1974 -4.7600 -4.7178 -2.7733 -2.7118 -2.6450 -2.6207 -0.4659 -0.4525 -0.1700 -0.1497 0.6088 0.6191 0.9172 0.9402 1.9393 1.9507 2.1321 2.1356 2.5591 2.5673 2.5952 2.6020 9.2758 9.2810 11.2263 11.3450 11.7583 11.8534 12.0330 12.1363 k = 0.5000 0.4634 0.4196 ( 2492 PWs) bands (ev): -16.7033 -16.7032 -16.2073 -16.1946 -14.7650 -14.7477 -14.7369 -14.7350 -6.1988 -6.1974 -4.7600 -4.7178 -2.7733 -2.7118 -2.6450 -2.6207 -0.4659 -0.4525 -0.1700 -0.1497 0.6088 0.6191 0.9172 0.9402 1.9393 1.9507 2.1321 2.1356 2.5591 2.5673 2.5952 2.6020 9.2758 9.2810 11.2263 11.3450 11.7583 11.8534 12.0330 12.1363 k = 0.5000 0.4634 0.4051 ( 2488 PWs) bands (ev): -16.7024 -16.7023 -16.2059 -16.1930 -14.7687 -14.7512 -14.7404 -14.7386 -6.1812 -6.1798 -4.7384 -4.6949 -2.7820 -2.7187 -2.6578 -2.6331 -0.4578 -0.4443 -0.1571 -0.1368 0.5947 0.6047 0.9173 0.9399 1.9095 1.9209 2.0971 2.1001 2.5694 2.5773 2.6037 2.6104 9.2915 9.2968 11.2046 11.3237 11.7402 11.8278 12.0176 12.1190 k = 0.5000 0.4634 0.3907 ( 2488 PWs) bands (ev): -16.7014 -16.7013 -16.2045 -16.1915 -14.7724 -14.7547 -14.7440 -14.7421 -6.1637 -6.1622 -4.7167 -4.6720 -2.7904 -2.7255 -2.6703 -2.6454 -0.4482 -0.4346 -0.1436 -0.1233 0.5809 0.5907 0.9172 0.9393 1.8779 1.8894 2.0604 2.0630 2.5799 2.5875 2.6124 2.6190 9.3078 9.3131 11.1839 11.3032 11.7211 11.8013 12.0018 12.1012 k = 0.5000 0.4634 0.3762 ( 2492 PWs) bands (ev): -16.7005 -16.7004 -16.2032 -16.1900 -14.7760 -14.7583 -14.7475 -14.7456 -6.1464 -6.1449 -4.6952 -4.6495 -2.7985 -2.7322 -2.6824 -2.6573 -0.4370 -0.4233 -0.1294 -0.1092 0.5676 0.5771 0.9169 0.9384 1.8448 1.8564 2.0219 2.0245 2.5905 2.5978 2.6212 2.6277 9.3246 9.3300 11.1643 11.2837 11.7009 11.7742 11.9853 12.0829 k = 0.5000 0.4634 0.3617 ( 2488 PWs) bands (ev): -16.6997 -16.6996 -16.2018 -16.1886 -14.7795 -14.7617 -14.7509 -14.7491 -6.1293 -6.1279 -4.6740 -4.6273 -2.8061 -2.7387 -2.6940 -2.6688 -0.4242 -0.4104 -0.1145 -0.0945 0.5547 0.5640 0.9164 0.9373 1.8103 1.8218 1.9817 1.9845 2.6012 2.6082 2.6300 2.6364 9.3420 9.3475 11.1458 11.2653 11.6799 11.7465 11.9680 12.0641 k = 0.5000 0.4634 0.3472 ( 2484 PWs) bands (ev): -16.6988 -16.6987 -16.2004 -16.1872 -14.7829 -14.7651 -14.7542 -14.7525 -6.1127 -6.1113 -4.6530 -4.6057 -2.8133 -2.7449 -2.7049 -2.6799 -0.4098 -0.3959 -0.0989 -0.0790 0.5424 0.5514 0.9157 0.9360 1.7742 1.7858 1.9399 1.9432 2.6118 2.6186 2.6389 2.6452 9.3600 9.3655 11.1286 11.2481 11.6581 11.7187 11.9500 12.0446 k = 0.5000 0.4634 0.3328 ( 2488 PWs) bands (ev): -16.6980 -16.6979 -16.1991 -16.1859 -14.7861 -14.7684 -14.7575 -14.7558 -6.0965 -6.0950 -4.6325 -4.5847 -2.8200 -2.7510 -2.7152 -2.6905 -0.3937 -0.3797 -0.0826 -0.0628 0.5307 0.5394 0.9148 0.9344 1.7368 1.7485 1.8967 1.9006 2.6224 2.6290 2.6478 2.6540 9.3784 9.3839 11.1128 11.2323 11.6356 11.6909 11.9311 12.0245 k = 0.5000 0.4634 0.3183 ( 2488 PWs) bands (ev): -16.6973 -16.6972 -16.1977 -16.1847 -14.7892 -14.7717 -14.7606 -14.7590 -6.0808 -6.0793 -4.6125 -4.5644 -2.8260 -2.7567 -2.7248 -2.7005 -0.3760 -0.3618 -0.0654 -0.0459 0.5196 0.5281 0.9137 0.9326 1.6981 1.7097 1.8522 1.8567 2.6330 2.6392 2.6567 2.6627 9.3972 9.4027 11.0985 11.2179 11.6127 11.6632 11.9114 12.0037 k = 0.5000 0.4634 0.3038 ( 2484 PWs) bands (ev): -16.6966 -16.6965 -16.1964 -16.1835 -14.7922 -14.7748 -14.7636 -14.7621 -6.0656 -6.0642 -4.5932 -4.5449 -2.8315 -2.7623 -2.7335 -2.7099 -0.3565 -0.3422 -0.0475 -0.0283 0.5091 0.5174 0.9124 0.9305 1.6582 1.6698 1.8064 1.8116 2.6433 2.6494 2.6654 2.6712 9.4165 9.4219 11.0858 11.2051 11.5893 11.6359 11.8907 11.9821 k = 0.5000 0.4634 0.2894 ( 2486 PWs) bands (ev): -16.6959 -16.6958 -16.1952 -16.1825 -14.7950 -14.7779 -14.7665 -14.7651 -6.0510 -6.0497 -4.5744 -4.5263 -2.8364 -2.7676 -2.7413 -2.7186 -0.3354 -0.3209 -0.0288 -0.0099 0.4995 0.5075 0.9109 0.9283 1.6170 1.6286 1.7596 1.7655 2.6535 2.6593 2.6740 2.6797 9.4360 9.4414 11.0747 11.1940 11.5658 11.6090 11.8691 11.9596 k = 0.5000 0.4634 0.2749 ( 2490 PWs) bands (ev): -16.6953 -16.6952 -16.1939 -16.1815 -14.7976 -14.7808 -14.7693 -14.7680 -6.0371 -6.0358 -4.5565 -4.5087 -2.8406 -2.7728 -2.7482 -2.7267 -0.3125 -0.2980 -0.0094 0.0091 0.4907 0.4985 0.9093 0.9258 1.5748 1.5863 1.7119 1.7185 2.6635 2.6690 2.6823 2.6879 9.4557 9.4611 11.0653 11.1846 11.5421 11.5828 11.8465 11.9363 k = 0.5000 0.4634 0.2604 ( 2490 PWs) bands (ev): -16.6947 -16.6946 -16.1927 -16.1806 -14.8001 -14.7837 -14.7719 -14.7707 -6.0239 -6.0226 -4.5393 -4.4921 -2.8441 -2.7779 -2.7541 -2.7341 -0.2880 -0.2733 0.0107 0.0288 0.4828 0.4904 0.9074 0.9232 1.5315 1.5430 1.6634 1.6708 2.6732 2.6785 2.6905 2.6959 9.4756 9.4809 11.0577 11.1770 11.5184 11.5573 11.8230 11.9121 k = 0.5000 0.4634 0.2460 ( 2478 PWs) bands (ev): -16.6942 -16.6941 -16.1915 -16.1797 -14.8024 -14.7864 -14.7744 -14.7733 -6.0114 -6.0102 -4.5230 -4.4766 -2.8470 -2.7828 -2.7591 -2.7408 -0.2618 -0.2470 0.0315 0.0490 0.4761 0.4833 0.9052 0.9203 1.4873 1.4986 1.6143 1.6224 2.6826 2.6877 2.6985 2.7036 9.4956 9.5008 11.0520 11.1714 11.4950 11.5327 11.7987 11.8871 k = 0.5000 0.4634 0.2315 ( 2476 PWs) bands (ev): -16.6937 -16.6936 -16.1904 -16.1790 -14.8045 -14.7890 -14.7768 -14.7758 -5.9997 -5.9985 -4.5075 -4.4623 -2.8492 -2.7875 -2.7631 -2.7468 -0.2339 -0.2190 0.0527 0.0697 0.4705 0.4774 0.9028 0.9173 1.4421 1.4533 1.5648 1.5737 2.6917 2.6966 2.7061 2.7111 9.5156 9.5206 11.0481 11.1676 11.4720 11.5090 11.7734 11.8611 k = 0.5000 0.4634 0.2170 ( 2472 PWs) bands (ev): -16.6933 -16.6932 -16.1893 -16.1784 -14.8065 -14.7915 -14.7790 -14.7781 -5.9887 -5.9875 -4.4930 -4.4491 -2.8509 -2.7920 -2.7663 -2.7520 -0.2045 -0.1895 0.0743 0.0906 0.4663 0.4729 0.9000 0.9140 1.3963 1.4071 1.5151 1.5247 2.7005 2.7051 2.7135 2.7182 9.5353 9.5403 11.0461 11.1658 11.4494 11.4864 11.7474 11.8343 k = 0.5000 0.4634 0.2026 ( 2472 PWs) bands (ev): -16.6929 -16.6928 -16.1882 -16.1778 -14.8082 -14.7939 -14.7810 -14.7803 -5.9785 -5.9774 -4.4793 -4.4371 -2.8519 -2.7963 -2.7689 -2.7566 -0.1736 -0.1585 0.0960 0.1115 0.4637 0.4700 0.8968 0.9106 1.3497 1.3601 1.4653 1.4759 2.7088 2.7132 2.7204 2.7250 9.5548 9.5596 11.0460 11.1660 11.4275 11.4648 11.7207 11.8067 k = 0.5000 0.4634 0.1881 ( 2472 PWs) bands (ev): -16.6925 -16.6925 -16.1872 -16.1773 -14.8098 -14.7962 -14.7829 -14.7823 -5.9690 -5.9680 -4.4666 -4.4263 -2.8524 -2.8003 -2.7709 -2.7606 -0.1412 -0.1261 0.1176 0.1322 0.4630 0.4690 0.8931 0.9069 1.3026 1.3124 1.4157 1.4273 2.7168 2.7209 2.7270 2.7313 9.5739 9.5785 11.0479 11.1682 11.4063 11.4444 11.6933 11.7783 k = 0.5000 0.4634 0.1736 ( 2470 PWs) bands (ev): -16.6922 -16.6922 -16.1862 -16.1769 -14.8112 -14.7984 -14.7847 -14.7842 -5.9604 -5.9594 -4.4548 -4.4166 -2.8525 -2.8040 -2.7723 -2.7638 -0.1076 -0.0925 0.1387 0.1524 0.4646 0.4702 0.8887 0.9028 1.2552 1.2642 1.3667 1.3794 2.7243 2.7281 2.7333 2.7373 9.5924 9.5969 11.0516 11.1724 11.3860 11.4252 11.6653 11.7493 k = 0.5000 0.4634 0.1592 ( 2482 PWs) bands (ev): -16.6920 -16.6919 -16.1852 -16.1766 -14.8125 -14.8004 -14.7863 -14.7859 -5.9524 -5.9515 -4.4439 -4.4081 -2.8521 -2.8074 -2.7734 -2.7665 -0.0727 -0.0577 0.1589 0.1715 0.4688 0.4739 0.8835 0.8983 1.2076 1.2157 1.3184 1.3325 2.7313 2.7349 2.7391 2.7429 9.6102 9.6144 11.0572 11.1786 11.3667 11.4074 11.6370 11.7198 k = 0.5000 0.4634 0.1447 ( 2478 PWs) bands (ev): -16.6917 -16.6916 -16.1843 -16.1764 -14.8135 -14.8024 -14.7877 -14.7874 -5.9453 -5.9444 -4.4340 -4.4006 -2.8512 -2.8106 -2.7741 -2.7686 -0.0370 -0.0220 0.1779 0.1891 0.4760 0.4808 0.8773 0.8930 1.1601 1.1671 1.2712 1.2869 2.7378 2.7411 2.7445 2.7480 9.6273 9.6312 11.0646 11.1866 11.3486 11.3911 11.6085 11.6898 k = 0.5000 0.4634 0.1302 ( 2478 PWs) bands (ev): -16.6915 -16.6914 -16.1835 -16.1762 -14.8144 -14.8042 -14.7891 -14.7888 -5.9389 -5.9381 -4.4248 -4.3943 -2.8501 -2.8135 -2.7746 -2.7703 -0.0005 0.0143 0.1950 0.2049 0.4867 0.4910 0.8697 0.8867 1.1129 1.1189 1.2258 1.2432 2.7438 2.7469 2.7494 2.7527 9.6433 9.6469 11.0738 11.1965 11.3316 11.3764 11.5800 11.6594 k = 0.5000 0.4634 0.1157 ( 2476 PWs) bands (ev): -16.6913 -16.6913 -16.1827 -16.1761 -14.8151 -14.8059 -14.7902 -14.7900 -5.9332 -5.9325 -4.4166 -4.3889 -2.8487 -2.8161 -2.7750 -2.7715 0.0364 0.0509 0.2101 0.2186 0.5010 0.5050 0.8606 0.8789 1.0663 1.0713 1.1826 1.2018 2.7492 2.7521 2.7539 2.7568 9.6581 9.6615 11.0846 11.2078 11.3161 11.3634 11.5516 11.6290 k = 0.5000 0.4634 0.1013 ( 2468 PWs) bands (ev): -16.6912 -16.6911 -16.1819 -16.1761 -14.8156 -14.8074 -14.7912 -14.7911 -5.9282 -5.9276 -4.4091 -4.3846 -2.8471 -2.8186 -2.7751 -2.7723 0.0731 0.0873 0.2229 0.2299 0.5190 0.5230 0.8496 0.8688 1.0205 1.0252 1.1427 1.1634 2.7541 2.7567 2.7578 2.7606 9.6717 9.6748 11.0968 11.2203 11.3024 11.3524 11.5238 11.5985 k = 0.5000 0.4634 0.0868 ( 2464 PWs) bands (ev): -16.6910 -16.6910 -16.1812 -16.1761 -14.8160 -14.8089 -14.7921 -14.7920 -5.9239 -5.9234 -4.4025 -4.3812 -2.8454 -2.8209 -2.7752 -2.7728 0.1092 0.1229 0.2333 0.2390 0.5406 0.5447 0.8363 0.8558 0.9755 0.9812 1.1073 1.1287 2.7584 2.7607 2.7613 2.7638 9.6839 9.6865 11.1104 11.2325 11.2916 11.3434 11.4968 11.5682 k = 0.5000 0.4634 0.0723 ( 2462 PWs) bands (ev): -16.6909 -16.6909 -16.1805 -16.1763 -14.8162 -14.8102 -14.7929 -14.7928 -5.9203 -5.9199 -4.3966 -4.3787 -2.8435 -2.8232 -2.7751 -2.7732 0.1438 0.1567 0.2416 0.2461 0.5654 0.5699 0.8208 0.8395 0.9318 0.9394 1.0775 1.0985 2.7620 2.7642 2.7643 2.7665 9.6944 9.6967 11.1249 11.2410 11.2867 11.3367 11.4712 11.5383 k = 0.5000 0.4634 0.0579 ( 2466 PWs) bands (ev): -16.6909 -16.6908 -16.1798 -16.1764 -14.8162 -14.8114 -14.7935 -14.7934 -5.9174 -5.9171 -4.3915 -4.3771 -2.8415 -2.8253 -2.7750 -2.7734 0.1758 0.1875 0.2480 0.2514 0.5931 0.5981 0.8038 0.8205 0.8898 0.8993 1.0543 1.0734 2.7651 2.7667 2.7670 2.7688 9.7033 9.7051 11.1400 11.2409 11.2922 11.3324 11.4477 11.5091 k = 0.5000 0.4634 0.0434 ( 2470 PWs) bands (ev): -16.6908 -16.6908 -16.1792 -16.1767 -14.8161 -14.8125 -14.7940 -14.7939 -5.9152 -5.9149 -4.3872 -4.3762 -2.8395 -2.8274 -2.7748 -2.7736 0.2037 0.2138 0.2530 0.2556 0.6230 0.6285 0.7866 0.8006 0.8498 0.8607 1.0379 1.0535 2.7674 2.7686 2.7693 2.7705 9.7103 9.7117 11.1555 11.2338 11.3055 11.3306 11.4273 11.4810 k = 0.5000 0.4634 0.0289 ( 2470 PWs) bands (ev): -16.6907 -16.6907 -16.1787 -16.1770 -14.8159 -14.8134 -14.7943 -14.7943 -5.9135 -5.9133 -4.3835 -4.3762 -2.8375 -2.8294 -2.7746 -2.7738 0.2256 0.2333 0.2573 0.2592 0.6544 0.6603 0.7713 0.7822 0.8126 0.8238 1.0279 1.0388 2.7692 2.7699 2.7709 2.7717 9.7155 9.7165 11.1708 11.2237 11.3205 11.3314 11.4122 11.4545 k = 0.5000 0.4634 0.0145 ( 2468 PWs) bands (ev): -16.6907 -16.6907 -16.1782 -16.1773 -14.8155 -14.8143 -14.7945 -14.7945 -5.9125 -5.9124 -4.3806 -4.3769 -2.8355 -2.8314 -2.7744 -2.7739 0.2394 0.2434 0.2615 0.2623 0.6852 0.6907 0.7593 0.7664 0.7824 0.7914 1.0235 1.0290 2.7703 2.7707 2.7720 2.7723 9.7187 9.7192 11.1856 11.2122 11.3319 11.3339 11.4063 11.4311 k = 0.5000 0.4634 0.0000 ( 2458 PWs) bands (ev): -16.6907 -16.6907 -16.1777 -16.1777 -14.8149 -14.8149 -14.7946 -14.7946 -5.9122 -5.9122 -4.3784 -4.3784 -2.8335 -2.8335 -2.7741 -2.7741 0.2450 0.2450 0.2638 0.2638 0.7056 0.7056 0.7526 0.7526 0.7744 0.7744 1.0240 1.0240 2.7708 2.7708 2.7725 2.7725 9.7200 9.7200 11.1994 11.1994 11.3356 11.3356 11.4133 11.4133 k = 0.0000 0.0000 0.7355 ( 2490 PWs) bands (ev): -16.7185 -16.7185 -16.2224 -16.2224 -14.7029 -14.7029 -14.6838 -14.6838 -6.4480 -6.4480 -5.0451 -5.0451 -2.6256 -2.6256 -2.4394 -2.4394 -0.3859 -0.3859 -0.3697 -0.3697 0.8594 0.8594 0.9067 0.9067 2.1617 2.1617 2.4363 2.4363 2.5156 2.5156 2.5344 2.5344 9.1075 9.1075 11.6425 11.6425 11.9784 11.9784 12.2948 12.2948 k = 0.0104 0.0097 0.7355 ( 2488 PWs) bands (ev): -16.7185 -16.7185 -16.2229 -16.2220 -14.7036 -14.7022 -14.6838 -14.6838 -6.4478 -6.4477 -5.0465 -5.0431 -2.6267 -2.6266 -2.4416 -2.4393 -0.3851 -0.3846 -0.3704 -0.3677 0.8593 0.8613 0.9066 0.9070 2.1615 2.1616 2.4353 2.4360 2.5151 2.5159 2.5339 2.5340 9.1073 9.1077 11.6367 11.6474 11.9763 11.9798 12.2923 12.2962 k = 0.0208 0.0193 0.7355 ( 2486 PWs) bands (ev): -16.7185 -16.7185 -16.2233 -16.2215 -14.7043 -14.7016 -14.6839 -14.6838 -6.4472 -6.4470 -5.0470 -5.0403 -2.6299 -2.6298 -2.4460 -2.4413 -0.3824 -0.3811 -0.3693 -0.3641 0.8610 0.8649 0.9068 0.9076 2.1611 2.1614 2.4332 2.4345 2.5145 2.5160 2.5328 2.5329 9.1071 9.1079 11.6298 11.6511 11.9733 11.9803 12.2885 12.2963 k = 0.0312 0.0290 0.7355 ( 2482 PWs) bands (ev): -16.7185 -16.7185 -16.2237 -16.2210 -14.7051 -14.7010 -14.6840 -14.6839 -6.4461 -6.4459 -5.0469 -5.0369 -2.6352 -2.6350 -2.4525 -2.4454 -0.3788 -0.3760 -0.3657 -0.3589 0.8644 0.8702 0.9074 0.9085 2.1605 2.1609 2.4299 2.4318 2.5138 2.5159 2.5309 2.5311 9.1068 9.1081 11.6219 11.6538 11.9695 11.9799 12.2837 12.2953 k = 0.0417 0.0386 0.7355 ( 2494 PWs) bands (ev): -16.7184 -16.7184 -16.2241 -16.2205 -14.7059 -14.7005 -14.6841 -14.6840 -6.4447 -6.4444 -5.0460 -5.0327 -2.6425 -2.6422 -2.4609 -2.4515 -0.3755 -0.3700 -0.3585 -0.3514 0.8695 0.8771 0.9082 0.9098 2.1596 2.1602 2.4254 2.4280 2.5128 2.5156 2.5282 2.5286 9.1065 9.1082 11.6131 11.6553 11.9650 11.9788 12.2778 12.2932 k = 0.0521 0.0483 0.7355 ( 2494 PWs) bands (ev): -16.7184 -16.7184 -16.2245 -16.2200 -14.7067 -14.7000 -14.6843 -14.6841 -6.4429 -6.4426 -5.0445 -5.0279 -2.6516 -2.6511 -2.4712 -2.4595 -0.3724 -0.3637 -0.3481 -0.3411 0.8760 0.8853 0.9094 0.9116 2.1585 2.1592 2.4199 2.4230 2.5117 2.5150 2.5251 2.5254 9.1062 9.1083 11.6036 11.6559 11.9598 11.9769 12.2709 12.2901 k = 0.0625 0.0579 0.7355 ( 2494 PWs) bands (ev): -16.7183 -16.7183 -16.2248 -16.2195 -14.7075 -14.6996 -14.6845 -14.6842 -6.4407 -6.4403 -5.0424 -5.0226 -2.6622 -2.6617 -2.4831 -2.4691 -0.3693 -0.3575 -0.3350 -0.3282 0.8839 0.8943 0.9111 0.9142 2.1572 2.1580 2.4134 2.4170 2.5105 2.5141 2.5215 2.5216 9.1059 9.1084 11.5933 11.6555 11.9540 11.9744 12.2633 12.2861 k = 0.0729 0.0676 0.7355 ( 2494 PWs) bands (ev): -16.7182 -16.7182 -16.2251 -16.2190 -14.7084 -14.6992 -14.6847 -14.6844 -6.4382 -6.4378 -5.0397 -5.0167 -2.6743 -2.6736 -2.4964 -2.4802 -0.3659 -0.3513 -0.3199 -0.3130 0.8925 0.9030 0.9137 0.9189 2.1556 2.1566 2.4060 2.4100 2.5089 2.5123 2.5175 2.5180 9.1057 9.1086 11.5824 11.6541 11.9477 11.9712 12.2550 12.2814 k = 0.0833 0.0772 0.7355 ( 2494 PWs) bands (ev): -16.7181 -16.7181 -16.2254 -16.2184 -14.7092 -14.6988 -14.6850 -14.6846 -6.4354 -6.4350 -5.0364 -5.0103 -2.6874 -2.6867 -2.5110 -2.4925 -0.3622 -0.3451 -0.3030 -0.2960 0.9008 0.9092 0.9181 0.9273 2.1539 2.1550 2.3978 2.4021 2.5066 2.5088 2.5135 2.5156 9.1054 9.1087 11.5711 11.6518 11.9410 11.9675 12.2463 12.2760 k = 0.0938 0.0869 0.7355 ( 2508 PWs) bands (ev): -16.7180 -16.7180 -16.2257 -16.2179 -14.7101 -14.6985 -14.6853 -14.6848 -6.4325 -6.4320 -5.0328 -5.0036 -2.7015 -2.7006 -2.5265 -2.5058 -0.3583 -0.3390 -0.2849 -0.2775 0.9071 0.9131 0.9258 0.9393 2.1519 2.1532 2.3888 2.3935 2.5031 2.5039 2.5102 2.5140 9.1051 9.1087 11.5594 11.6488 11.9338 11.9633 12.2371 12.2702 k = 0.1042 0.0965 0.7355 ( 2500 PWs) bands (ev): -16.7179 -16.7179 -16.2259 -16.2174 -14.7109 -14.6983 -14.6855 -14.6850 -6.4293 -6.4287 -5.0287 -4.9965 -2.7162 -2.7152 -2.5428 -2.5199 -0.3541 -0.3328 -0.2657 -0.2581 0.9111 0.9161 0.9370 0.9532 2.1498 2.1512 2.3794 2.3843 2.4981 2.4983 2.5080 2.5127 9.1049 9.1089 11.5476 11.6451 11.9266 11.9587 12.2279 12.2640 k = 0.1146 0.1062 0.7355 ( 2500 PWs) bands (ev): -16.7178 -16.7178 -16.2261 -16.2170 -14.7117 -14.6980 -14.6858 -14.6853 -6.4260 -6.4254 -5.0244 -4.9893 -2.7313 -2.7300 -2.5594 -2.5345 -0.3500 -0.3267 -0.2460 -0.2380 0.9140 0.9188 0.9500 0.9681 2.1474 2.1490 2.3694 2.3746 2.4923 2.4924 2.5062 2.5115 9.1047 9.1090 11.5357 11.6408 11.9192 11.9539 12.2186 12.2576 k = 0.1250 0.1159 0.7355 ( 2492 PWs) bands (ev): -16.7177 -16.7177 -16.2263 -16.2165 -14.7125 -14.6979 -14.6861 -14.6855 -6.4226 -6.4220 -5.0198 -4.9820 -2.7464 -2.7450 -2.5762 -2.5493 -0.3458 -0.3208 -0.2260 -0.2176 0.9166 0.9214 0.9640 0.9836 2.1450 2.1467 2.3592 2.3646 2.4861 2.4863 2.5047 2.5104 9.1045 9.1091 11.5239 11.6361 11.9118 11.9489 12.2094 12.2512 k = 0.1354 0.1255 0.7355 ( 2492 PWs) bands (ev): -16.7176 -16.7176 -16.2265 -16.2160 -14.7133 -14.6977 -14.6864 -14.6857 -6.4193 -6.4186 -5.0151 -4.9746 -2.7615 -2.7598 -2.5929 -2.5641 -0.3417 -0.3152 -0.2061 -0.1973 0.9190 0.9240 0.9785 0.9994 2.1423 2.1442 2.3488 2.3544 2.4798 2.4800 2.5033 2.5092 9.1043 9.1092 11.5124 11.6311 11.9046 11.9438 12.2005 12.2449 k = 0.1458 0.1352 0.7355 ( 2492 PWs) bands (ev): -16.7175 -16.7174 -16.2266 -16.2156 -14.7140 -14.6976 -14.6867 -14.6860 -6.4159 -6.4152 -5.0105 -4.9674 -2.7761 -2.7743 -2.6093 -2.5786 -0.3377 -0.3098 -0.1867 -0.1775 0.9214 0.9266 0.9931 1.0151 2.1396 2.1417 2.3385 2.3443 2.4735 2.4737 2.5019 2.5081 9.1041 9.1094 11.5013 11.6259 11.8975 11.9387 12.1920 12.2387 k = 0.1562 0.1448 0.7355 ( 2492 PWs) bands (ev): -16.7174 -16.7173 -16.2268 -16.2152 -14.7146 -14.6975 -14.6870 -14.6862 -6.4127 -6.4119 -5.0059 -4.9605 -2.7900 -2.7880 -2.6249 -2.5926 -0.3339 -0.3048 -0.1680 -0.1585 0.9237 0.9291 1.0075 1.0304 2.1369 2.1390 2.3284 2.3344 2.4675 2.4676 2.5006 2.5070 9.1040 9.1095 11.4908 11.6207 11.8909 11.9338 12.1840 12.2328 k = 0.1667 0.1545 0.7355 ( 2494 PWs) bands (ev): -16.7173 -16.7172 -16.2269 -16.2148 -14.7153 -14.6974 -14.6872 -14.6864 -6.4096 -6.4088 -5.0014 -4.9539 -2.8031 -2.8009 -2.6397 -2.6058 -0.3304 -0.3002 -0.1503 -0.1405 0.9259 0.9316 1.0214 1.0451 2.1341 2.1364 2.3187 2.3248 2.4617 2.4617 2.4994 2.5060 9.1039 9.1096 11.4809 11.6156 11.8846 11.9291 12.1766 12.2272 k = 0.1771 0.1641 0.7355 ( 2490 PWs) bands (ev): -16.7172 -16.7171 -16.2270 -16.2145 -14.7158 -14.6974 -14.6875 -14.6866 -6.4068 -6.4060 -4.9973 -4.9477 -2.8152 -2.8128 -2.6533 -2.6180 -0.3273 -0.2961 -0.1341 -0.1239 0.9280 0.9339 1.0345 1.0589 2.1314 2.1338 2.3096 2.3159 2.4563 2.4563 2.4983 2.5051 9.1038 9.1097 11.4719 11.6107 11.8789 11.9247 12.1698 12.2222 k = 0.1875 0.1738 0.7355 ( 2490 PWs) bands (ev): -16.7171 -16.7170 -16.2271 -16.2142 -14.7163 -14.6973 -14.6877 -14.6867 -6.4042 -6.4033 -4.9934 -4.9422 -2.8260 -2.8235 -2.6656 -2.6290 -0.3244 -0.2924 -0.1194 -0.1090 0.9300 0.9360 1.0465 1.0716 2.1289 2.1313 2.3013 2.3077 2.4513 2.4514 2.4973 2.5042 9.1037 9.1099 11.4639 11.6062 11.8737 11.9207 12.1639 12.2177 k = 0.1979 0.1834 0.7355 ( 2486 PWs) bands (ev): -16.7170 -16.7170 -16.2271 -16.2139 -14.7168 -14.6973 -14.6879 -14.6869 -6.4019 -6.4010 -4.9901 -4.9372 -2.8355 -2.8328 -2.6764 -2.6387 -0.3220 -0.2893 -0.1065 -0.0959 0.9317 0.9380 1.0572 1.0827 2.1266 2.1291 2.2939 2.3005 2.4469 2.4471 2.4965 2.5034 9.1037 9.1100 11.4569 11.6021 11.8693 11.9172 12.1588 12.2137 k = 0.2083 0.1931 0.7355 ( 2486 PWs) bands (ev): -16.7169 -16.7169 -16.2272 -16.2137 -14.7171 -14.6973 -14.6880 -14.6870 -6.4000 -6.3991 -4.9872 -4.9331 -2.8434 -2.8405 -2.6854 -2.6468 -0.3200 -0.2867 -0.0957 -0.0849 0.9333 0.9397 1.0663 1.0923 2.1245 2.1271 2.2877 2.2943 2.4432 2.4434 2.4958 2.5028 9.1037 9.1101 11.4510 11.5987 11.8656 11.9142 12.1545 12.2105 k = 0.2188 0.2028 0.7355 ( 2482 PWs) bands (ev): -16.7169 -16.7169 -16.2272 -16.2136 -14.7174 -14.6973 -14.6882 -14.6871 -6.3985 -6.3976 -4.9849 -4.9298 -2.8497 -2.8467 -2.6926 -2.6533 -0.3184 -0.2847 -0.0872 -0.0762 0.9345 0.9410 1.0736 1.0999 2.1229 2.1255 2.2826 2.2894 2.4402 2.4405 2.4952 2.5023 9.1037 9.1102 11.4464 11.5959 11.8626 11.9119 12.1511 12.2079 k = 0.2292 0.2124 0.7355 ( 2482 PWs) bands (ev): -16.7169 -16.7168 -16.2272 -16.2134 -14.7176 -14.6973 -14.6883 -14.6872 -6.3973 -6.3964 -4.9832 -4.9274 -2.8542 -2.8512 -2.6978 -2.6580 -0.3172 -0.2832 -0.0809 -0.0698 0.9354 0.9420 1.0789 1.1055 2.1216 2.1243 2.2790 2.2857 2.4381 2.4384 2.4948 2.5019 9.1037 9.1102 11.4430 11.5939 11.8605 11.9101 12.1487 12.2060 k = 0.2396 0.2221 0.7355 ( 2482 PWs) bands (ev): -16.7168 -16.7168 -16.2273 -16.2134 -14.7177 -14.6973 -14.6883 -14.6872 -6.3967 -6.3957 -4.9822 -4.9259 -2.8570 -2.8539 -2.7010 -2.6609 -0.3165 -0.2824 -0.0772 -0.0660 0.9359 0.9426 1.0822 1.1088 2.1208 2.1235 2.2767 2.2835 2.4367 2.4371 2.4945 2.5017 9.1036 9.1103 11.4410 11.5926 11.8592 11.9091 12.1473 12.2049 k = 0.2500 0.2317 0.7355 ( 2488 PWs) bands (ev): -16.7168 -16.7168 -16.2273 -16.2133 -14.7178 -14.6973 -14.6883 -14.6872 -6.3964 -6.3955 -4.9818 -4.9254 -2.8579 -2.8548 -2.7020 -2.6618 -0.3163 -0.2821 -0.0759 -0.0647 0.9361 0.9428 1.0833 1.1100 2.1206 2.1233 2.2760 2.2828 2.4363 2.4367 2.4944 2.5016 9.1036 9.1103 11.4403 11.5922 11.8587 11.9087 12.1468 12.2045 Writing output data file BAsO4.save init_run : 2.05s CPU 10.35s WALL ( 1 calls) electrons : 365.28s CPU 371.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.26s CPU 1.98s WALL ( 1 calls) Called by electrons: c_bands : 365.25s CPU 371.36s WALL ( 1 calls) v_of_rho : 0.11s CPU 0.88s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.10s CPU 0.58s WALL ( 1 calls) newd : 0.19s CPU 0.41s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.52s WALL ( 372 calls) cegterg : 331.08s CPU 333.73s WALL ( 722 calls) Called by sum_band: Called by *egterg: h_psi : 166.53s CPU 172.44s WALL ( 11567 calls) s_psi : 7.41s CPU 8.04s WALL ( 11567 calls) g_psi : 0.31s CPU 0.38s WALL ( 10473 calls) cdiaghg : 113.12s CPU 111.61s WALL ( 10845 calls) cegterg:over : 30.04s CPU 27.20s WALL ( 10473 calls) cegterg:upda : 3.17s CPU 5.53s WALL ( 10473 calls) cegterg:last : 3.80s CPU 4.65s WALL ( 2210 calls) Called by h_psi: h_psi:vloc : 143.18s CPU 148.65s WALL ( 11567 calls) h_psi:vnl : 23.24s CPU 23.43s WALL ( 11567 calls) add_vuspsi : 3.18s CPU 6.53s WALL ( 11567 calls) General routines calbec : 20.04s CPU 16.74s WALL ( 11567 calls) fft : 0.42s CPU 1.32s WALL ( 19 calls) ffts : 0.03s CPU 0.49s WALL ( 4 calls) fftw : 134.93s CPU 139.01s WALL ( 1064252 calls) interpolate : 0.06s CPU 0.53s WALL ( 4 calls) davcio : 0.05s CPU 1.85s WALL ( 744 calls) Parallel routines fft_scatter : 95.09s CPU 97.63s WALL ( 1064275 calls) PWSCF : 6m51.80s CPU 8m 9.52s WALL This run was terminated on: 21:57:45 17Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=