Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 2:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZnCl2.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 33 9 1058 567 93 Max 50 34 10 1062 585 97 Sum 1775 1191 359 38129 20791 3411 bravais-lattice index = 14 lattice parameter (alat) = 11.9238 a.u. unit-cell volume = 492.9182 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.923831 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.821129 celldm(5)= 0.821129 celldm(6)= 0.821129 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.821129 0.570743 0.000000 ) a(3) = ( 0.821129 0.257342 0.509433 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.438703 -0.885082 ) b(2) = ( 0.000000 1.752103 -0.885082 ) b(3) = ( 0.000000 0.000000 1.962966 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 326 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 2) = ( 0.0102041 -0.0146806 -0.0090314), wk = 0.0030675 k( 3) = ( 0.0204082 -0.0293613 -0.0180629), wk = 0.0030675 k( 4) = ( 0.0306122 -0.0440419 -0.0270943), wk = 0.0030675 k( 5) = ( 0.0408163 -0.0587226 -0.0361258), wk = 0.0030675 k( 6) = ( 0.0510204 -0.0734032 -0.0451572), wk = 0.0030675 k( 7) = ( 0.0612245 -0.0880839 -0.0541887), wk = 0.0030675 k( 8) = ( 0.0714286 -0.1027645 -0.0632201), wk = 0.0030675 k( 9) = ( 0.0816327 -0.1174451 -0.0722516), wk = 0.0030675 k( 10) = ( 0.0918367 -0.1321258 -0.0812830), wk = 0.0030675 k( 11) = ( 0.1020408 -0.1468064 -0.0903145), wk = 0.0030675 k( 12) = ( 0.1122449 -0.1614871 -0.0993459), wk = 0.0030675 k( 13) = ( 0.1224490 -0.1761677 -0.1083774), wk = 0.0030675 k( 14) = ( 0.1326531 -0.1908483 -0.1174088), wk = 0.0030675 k( 15) = ( 0.1428571 -0.2055290 -0.1264403), wk = 0.0030675 k( 16) = ( 0.1530612 -0.2202096 -0.1354717), wk = 0.0030675 k( 17) = ( 0.1632653 -0.2348903 -0.1445032), wk = 0.0030675 k( 18) = ( 0.1734694 -0.2495709 -0.1535346), wk = 0.0030675 k( 19) = ( 0.1836735 -0.2642516 -0.1625661), wk = 0.0030675 k( 20) = ( 0.1938776 -0.2789322 -0.1715975), wk = 0.0030675 k( 21) = ( 0.2040816 -0.2936128 -0.1806290), wk = 0.0030675 k( 22) = ( 0.2142857 -0.3082935 -0.1896604), wk = 0.0030675 k( 23) = ( 0.2244898 -0.3229741 -0.1986919), wk = 0.0030675 k( 24) = ( 0.2346939 -0.3376548 -0.2077233), wk = 0.0030675 k( 25) = ( 0.2448980 -0.3523354 -0.2167548), wk = 0.0030675 k( 26) = ( 0.2551020 -0.3670160 -0.2257862), wk = 0.0030675 k( 27) = ( 0.2653061 -0.3816967 -0.2348177), wk = 0.0030675 k( 28) = ( 0.2755102 -0.3963773 -0.2438491), wk = 0.0030675 k( 29) = ( 0.2857143 -0.4110580 -0.2528806), wk = 0.0030675 k( 30) = ( 0.2959184 -0.4257386 -0.2619120), wk = 0.0030675 k( 31) = ( 0.3061224 -0.4404193 -0.2709435), wk = 0.0030675 k( 32) = ( 0.3163265 -0.4550999 -0.2799749), wk = 0.0030675 k( 33) = ( 0.3265306 -0.4697805 -0.2890064), wk = 0.0030675 k( 34) = ( 0.3367347 -0.4844612 -0.2980378), wk = 0.0030675 k( 35) = ( 0.3469388 -0.4991418 -0.3070693), wk = 0.0030675 k( 36) = ( 0.3571429 -0.5138225 -0.3161007), wk = 0.0030675 k( 37) = ( 0.3673469 -0.5285031 -0.3251322), wk = 0.0030675 k( 38) = ( 0.3775510 -0.5431837 -0.3341636), wk = 0.0030675 k( 39) = ( 0.3877551 -0.5578644 -0.3431951), wk = 0.0030675 k( 40) = ( 0.3979592 -0.5725450 -0.3522265), wk = 0.0030675 k( 41) = ( 0.4081633 -0.5872257 -0.3612580), wk = 0.0030675 k( 42) = ( 0.4183674 -0.6019063 -0.3702894), wk = 0.0030675 k( 43) = ( 0.4285714 -0.6165870 -0.3793209), wk = 0.0030675 k( 44) = ( 0.4387755 -0.6312676 -0.3883523), wk = 0.0030675 k( 45) = ( 0.4489796 -0.6459482 -0.3973837), wk = 0.0030675 k( 46) = ( 0.4591837 -0.6606289 -0.4064152), wk = 0.0030675 k( 47) = ( 0.4693878 -0.6753095 -0.4154467), wk = 0.0030675 k( 48) = ( 0.4795918 -0.6899902 -0.4244781), wk = 0.0030675 k( 49) = ( 0.4897959 -0.7046708 -0.4335095), wk = 0.0030675 k( 50) = ( 0.5000000 -0.7193514 -0.4425410), wk = 0.0030675 k( 51) = ( 0.5000000 -0.7193514 -0.4425410), wk = 0.0030675 k( 52) = ( 0.5000000 -0.7089904 -0.4593829), wk = 0.0030675 k( 53) = ( 0.5000000 -0.6986293 -0.4762249), wk = 0.0030675 k( 54) = ( 0.5000000 -0.6882682 -0.4930668), wk = 0.0030675 k( 55) = ( 0.5000000 -0.6779072 -0.5099088), wk = 0.0030675 k( 56) = ( 0.5000000 -0.6675461 -0.5267507), wk = 0.0030675 k( 57) = ( 0.5000000 -0.6571850 -0.5435926), wk = 0.0030675 k( 58) = ( 0.5000000 -0.6468240 -0.5604346), wk = 0.0030675 k( 59) = ( 0.5000000 -0.6364629 -0.5772765), wk = 0.0030675 k( 60) = ( 0.5000000 -0.6261018 -0.5941184), wk = 0.0030675 k( 61) = ( 0.5000000 -0.6157408 -0.6109604), wk = 0.0030675 k( 62) = ( 0.5000000 -0.6053797 -0.6278023), wk = 0.0030675 k( 63) = ( 0.5000000 -0.5950186 -0.6446443), wk = 0.0030675 k( 64) = ( 0.5000000 -0.5846576 -0.6614862), wk = 0.0030675 k( 65) = ( 0.5000000 -0.5742965 -0.6783282), wk = 0.0030675 k( 66) = ( 0.5000000 -0.5639354 -0.6951701), wk = 0.0030675 k( 67) = ( 0.5000000 -0.5535744 -0.7120120), wk = 0.0030675 k( 68) = ( 0.5000000 -0.5432133 -0.7288540), wk = 0.0030675 k( 69) = ( 0.5000000 -0.5328522 -0.7456959), wk = 0.0030675 k( 70) = ( 0.5000000 -0.5224912 -0.7625379), wk = 0.0030675 k( 71) = ( 0.5000000 -0.5121301 -0.7793798), wk = 0.0030675 k( 72) = ( 0.5000000 -0.5017690 -0.7962218), wk = 0.0030675 k( 73) = ( 0.5000000 -0.4914080 -0.8130637), wk = 0.0030675 k( 74) = ( 0.5000000 -0.4810469 -0.8299056), wk = 0.0030675 k( 75) = ( 0.5000000 -0.4706858 -0.8467476), wk = 0.0030675 k( 76) = ( 0.5000000 -0.4603248 -0.8635895), wk = 0.0030675 k( 77) = ( 0.5000000 -0.4499637 -0.8804314), wk = 0.0030675 k( 78) = ( 0.5000000 -0.4396026 -0.8972734), wk = 0.0030675 k( 79) = ( 0.5000000 -0.4292416 -0.9141153), wk = 0.0030675 k( 80) = ( 0.5000000 -0.4188805 -0.9309573), wk = 0.0030675 k( 81) = ( 0.5000000 -0.4085194 -0.9477992), wk = 0.0030675 k( 82) = ( 0.5000000 -0.3981584 -0.9646411), wk = 0.0030675 k( 83) = ( 0.5000000 -0.3877973 -0.9814831), wk = 0.0030675 k( 84) = ( 0.8107679 -0.2904025 -0.7886809), wk = 0.0030675 k( 85) = ( 0.8047916 -0.2818044 -0.7716601), wk = 0.0030675 k( 86) = ( 0.7988153 -0.2732062 -0.7546393), wk = 0.0030675 k( 87) = ( 0.7928390 -0.2646081 -0.7376185), wk = 0.0030675 k( 88) = ( 0.7868627 -0.2560100 -0.7205977), wk = 0.0030675 k( 89) = ( 0.7808864 -0.2474119 -0.7035769), wk = 0.0030675 k( 90) = ( 0.7749101 -0.2388137 -0.6865561), wk = 0.0030675 k( 91) = ( 0.7689338 -0.2302156 -0.6695352), wk = 0.0030675 k( 92) = ( 0.7629575 -0.2216175 -0.6525144), wk = 0.0030675 k( 93) = ( 0.7569812 -0.2130193 -0.6354936), wk = 0.0030675 k( 94) = ( 0.7510049 -0.2044212 -0.6184728), wk = 0.0030675 k( 95) = ( 0.7450286 -0.1958231 -0.6014520), wk = 0.0030675 k( 96) = ( 0.7390522 -0.1872249 -0.5844312), wk = 0.0030675 k( 97) = ( 0.7330759 -0.1786268 -0.5674104), wk = 0.0030675 k( 98) = ( 0.7270996 -0.1700287 -0.5503896), wk = 0.0030675 k( 99) = ( 0.7211233 -0.1614306 -0.5333688), wk = 0.0030675 k( 100) = ( 0.7151470 -0.1528324 -0.5163480), wk = 0.0030675 k( 101) = ( 0.7091707 -0.1442343 -0.4993272), wk = 0.0030675 k( 102) = ( 0.7031944 -0.1356362 -0.4823064), wk = 0.0030675 k( 103) = ( 0.6972181 -0.1270380 -0.4652856), wk = 0.0030675 k( 104) = ( 0.6912418 -0.1184399 -0.4482647), wk = 0.0030675 k( 105) = ( 0.6852655 -0.1098418 -0.4312439), wk = 0.0030675 k( 106) = ( 0.6792892 -0.1012437 -0.4142231), wk = 0.0030675 k( 107) = ( 0.6733129 -0.0926455 -0.3972023), wk = 0.0030675 k( 108) = ( 0.6673366 -0.0840474 -0.3801815), wk = 0.0030675 k( 109) = ( 0.6613603 -0.0754493 -0.3631607), wk = 0.0030675 k( 110) = ( 0.6553840 -0.0668511 -0.3461399), wk = 0.0030675 k( 111) = ( 0.6494077 -0.0582530 -0.3291191), wk = 0.0030675 k( 112) = ( 0.6434313 -0.0496549 -0.3120983), wk = 0.0030675 k( 113) = ( 0.6374550 -0.0410568 -0.2950775), wk = 0.0030675 k( 114) = ( 0.6314787 -0.0324586 -0.2780567), wk = 0.0030675 k( 115) = ( 0.6255024 -0.0238605 -0.2610359), wk = 0.0030675 k( 116) = ( 0.6195261 -0.0152624 -0.2440151), wk = 0.0030675 k( 117) = ( 0.6135498 -0.0066642 -0.2269943), wk = 0.0030675 k( 118) = ( 0.6075735 0.0019339 -0.2099734), wk = 0.0030675 k( 119) = ( 0.6015972 0.0105320 -0.1929526), wk = 0.0030675 k( 120) = ( 0.5956209 0.0191301 -0.1759318), wk = 0.0030675 k( 121) = ( 0.5896446 0.0277283 -0.1589110), wk = 0.0030675 k( 122) = ( 0.5836683 0.0363264 -0.1418902), wk = 0.0030675 k( 123) = ( 0.5776920 0.0449245 -0.1248694), wk = 0.0030675 k( 124) = ( 0.5717157 0.0535227 -0.1078486), wk = 0.0030675 k( 125) = ( 0.5657394 0.0621208 -0.0908278), wk = 0.0030675 k( 126) = ( 0.5597631 0.0707189 -0.0738070), wk = 0.0030675 k( 127) = ( 0.5537867 0.0793171 -0.0567862), wk = 0.0030675 k( 128) = ( 0.5478104 0.0879152 -0.0397654), wk = 0.0030675 k( 129) = ( 0.5418341 0.0965133 -0.0227446), wk = 0.0030675 k( 130) = ( 0.5358578 0.1051114 -0.0057238), wk = 0.0030675 k( 131) = ( 0.5298815 0.1137096 0.0112971), wk = 0.0030675 k( 132) = ( 0.5239052 0.1223077 0.0283179), wk = 0.0030675 k( 133) = ( 0.5179289 0.1309058 0.0453387), wk = 0.0030675 k( 134) = ( 0.5119526 0.1395040 0.0623595), wk = 0.0030675 k( 135) = ( 0.5059763 0.1481021 0.0793803), wk = 0.0030675 k( 136) = ( 0.5000000 0.1567002 0.0964011), wk = 0.0030675 k( 137) = ( 0.5000000 0.1567002 0.0964011), wk = 0.0030675 k( 138) = ( 0.4814815 0.1508965 0.0928307), wk = 0.0030675 k( 139) = ( 0.4629630 0.1450928 0.0892603), wk = 0.0030675 k( 140) = ( 0.4444444 0.1392891 0.0856899), wk = 0.0030675 k( 141) = ( 0.4259259 0.1334854 0.0821195), wk = 0.0030675 k( 142) = ( 0.4074074 0.1276817 0.0785490), wk = 0.0030675 k( 143) = ( 0.3888889 0.1218779 0.0749786), wk = 0.0030675 k( 144) = ( 0.3703704 0.1160742 0.0714082), wk = 0.0030675 k( 145) = ( 0.3518519 0.1102705 0.0678378), wk = 0.0030675 k( 146) = ( 0.3333333 0.1044668 0.0642674), wk = 0.0030675 k( 147) = ( 0.3148148 0.0986631 0.0606970), wk = 0.0030675 k( 148) = ( 0.2962963 0.0928594 0.0571266), wk = 0.0030675 k( 149) = ( 0.2777778 0.0870557 0.0535562), wk = 0.0030675 k( 150) = ( 0.2592593 0.0812520 0.0499858), wk = 0.0030675 k( 151) = ( 0.2407407 0.0754482 0.0464153), wk = 0.0030675 k( 152) = ( 0.2222222 0.0696445 0.0428449), wk = 0.0030675 k( 153) = ( 0.2037037 0.0638408 0.0392745), wk = 0.0030675 k( 154) = ( 0.1851852 0.0580371 0.0357041), wk = 0.0030675 k( 155) = ( 0.1666667 0.0522334 0.0321337), wk = 0.0030675 k( 156) = ( 0.1481482 0.0464297 0.0285633), wk = 0.0030675 k( 157) = ( 0.1296296 0.0406260 0.0249929), wk = 0.0030675 k( 158) = ( 0.1111111 0.0348223 0.0214225), wk = 0.0030675 k( 159) = ( 0.0925926 0.0290186 0.0178521), wk = 0.0030675 k( 160) = ( 0.0740741 0.0232148 0.0142816), wk = 0.0030675 k( 161) = ( 0.0555556 0.0174111 0.0107112), wk = 0.0030675 k( 162) = ( 0.0370370 0.0116074 0.0071408), wk = 0.0030675 k( 163) = ( 0.0185185 0.0058037 0.0035704), wk = 0.0030675 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 166) = ( 0.0059417 -0.0085483 -0.0169221), wk = 0.0030675 k( 167) = ( 0.0118833 -0.0170966 -0.0338442), wk = 0.0030675 k( 168) = ( 0.0178250 -0.0256448 -0.0507664), wk = 0.0030675 k( 169) = ( 0.0237666 -0.0341931 -0.0676885), wk = 0.0030675 k( 170) = ( 0.0297083 -0.0427414 -0.0846106), wk = 0.0030675 k( 171) = ( 0.0356499 -0.0512897 -0.1015327), wk = 0.0030675 k( 172) = ( 0.0415916 -0.0598379 -0.1184549), wk = 0.0030675 k( 173) = ( 0.0475332 -0.0683862 -0.1353770), wk = 0.0030675 k( 174) = ( 0.0534749 -0.0769345 -0.1522991), wk = 0.0030675 k( 175) = ( 0.0594166 -0.0854828 -0.1692212), wk = 0.0030675 k( 176) = ( 0.0653582 -0.0940310 -0.1861433), wk = 0.0030675 k( 177) = ( 0.0712999 -0.1025793 -0.2030655), wk = 0.0030675 k( 178) = ( 0.0772415 -0.1111276 -0.2199876), wk = 0.0030675 k( 179) = ( 0.0831832 -0.1196759 -0.2369097), wk = 0.0030675 k( 180) = ( 0.0891248 -0.1282242 -0.2538318), wk = 0.0030675 k( 181) = ( 0.0950665 -0.1367724 -0.2707539), wk = 0.0030675 k( 182) = ( 0.1010082 -0.1453207 -0.2876761), wk = 0.0030675 k( 183) = ( 0.1069498 -0.1538690 -0.3045982), wk = 0.0030675 k( 184) = ( 0.1128915 -0.1624173 -0.3215203), wk = 0.0030675 k( 185) = ( 0.1188331 -0.1709656 -0.3384424), wk = 0.0030675 k( 186) = ( 0.1247748 -0.1795138 -0.3553646), wk = 0.0030675 k( 187) = ( 0.1307164 -0.1880621 -0.3722867), wk = 0.0030675 k( 188) = ( 0.1366581 -0.1966104 -0.3892088), wk = 0.0030675 k( 189) = ( 0.1425997 -0.2051587 -0.4061309), wk = 0.0030675 k( 190) = ( 0.1485414 -0.2137069 -0.4230531), wk = 0.0030675 k( 191) = ( 0.1544831 -0.2222552 -0.4399752), wk = 0.0030675 k( 192) = ( 0.1604247 -0.2308035 -0.4568973), wk = 0.0030675 k( 193) = ( 0.1663664 -0.2393518 -0.4738194), wk = 0.0030675 k( 194) = ( 0.1723080 -0.2479000 -0.4907415), wk = 0.0030675 k( 195) = ( 0.1782497 -0.2564483 -0.5076637), wk = 0.0030675 k( 196) = ( 0.1841913 -0.2649966 -0.5245858), wk = 0.0030675 k( 197) = ( 0.1901330 -0.2735449 -0.5415079), wk = 0.0030675 k( 198) = ( 0.1960746 -0.2820932 -0.5584300), wk = 0.0030675 k( 199) = ( 0.2020163 -0.2906414 -0.5753521), wk = 0.0030675 k( 200) = ( 0.2079580 -0.2991897 -0.5922743), wk = 0.0030675 k( 201) = ( 0.2138996 -0.3077380 -0.6091964), wk = 0.0030675 k( 202) = ( 0.2198413 -0.3162863 -0.6261185), wk = 0.0030675 k( 203) = ( 0.2257829 -0.3248345 -0.6430406), wk = 0.0030675 k( 204) = ( 0.2317246 -0.3333828 -0.6599628), wk = 0.0030675 k( 205) = ( 0.2376662 -0.3419311 -0.6768849), wk = 0.0030675 k( 206) = ( 0.2436079 -0.3504794 -0.6938070), wk = 0.0030675 k( 207) = ( 0.2495496 -0.3590277 -0.7107291), wk = 0.0030675 k( 208) = ( 0.2554912 -0.3675759 -0.7276512), wk = 0.0030675 k( 209) = ( 0.2614329 -0.3761242 -0.7445734), wk = 0.0030675 k( 210) = ( 0.2673745 -0.3846725 -0.7614955), wk = 0.0030675 k( 211) = ( 0.2733162 -0.3932208 -0.7784176), wk = 0.0030675 k( 212) = ( 0.2792578 -0.4017690 -0.7953397), wk = 0.0030675 k( 213) = ( 0.2851995 -0.4103173 -0.8122619), wk = 0.0030675 k( 214) = ( 0.2911411 -0.4188656 -0.8291840), wk = 0.0030675 k( 215) = ( 0.2970828 -0.4274139 -0.8461061), wk = 0.0030675 k( 216) = ( 0.3030245 -0.4359622 -0.8630282), wk = 0.0030675 k( 217) = ( 0.3089661 -0.4445104 -0.8799504), wk = 0.0030675 k( 218) = ( 0.3149078 -0.4530587 -0.8968725), wk = 0.0030675 k( 219) = ( 0.3208494 -0.4616070 -0.9137946), wk = 0.0030675 k( 220) = ( 0.3267911 -0.4701553 -0.9307167), wk = 0.0030675 k( 221) = ( 0.3327327 -0.4787035 -0.9476388), wk = 0.0030675 k( 222) = ( 0.3386744 -0.4872518 -0.9645610), wk = 0.0030675 k( 223) = ( 0.3446160 -0.4958001 -0.9814831), wk = 0.0030675 k( 224) = ( 0.6553840 -0.3390999 -0.8850820), wk = 0.0030675 k( 225) = ( 0.6494077 -0.3200306 -0.8850820), wk = 0.0030675 k( 226) = ( 0.6434313 -0.3009614 -0.8850820), wk = 0.0030675 k( 227) = ( 0.6374550 -0.2818922 -0.8850820), wk = 0.0030675 k( 228) = ( 0.6314787 -0.2628229 -0.8850820), wk = 0.0030675 k( 229) = ( 0.6255024 -0.2437537 -0.8850820), wk = 0.0030675 k( 230) = ( 0.6195261 -0.2246845 -0.8850820), wk = 0.0030675 k( 231) = ( 0.6135498 -0.2056153 -0.8850820), wk = 0.0030675 k( 232) = ( 0.6075735 -0.1865460 -0.8850820), wk = 0.0030675 k( 233) = ( 0.6015972 -0.1674768 -0.8850820), wk = 0.0030675 k( 234) = ( 0.5956209 -0.1484076 -0.8850820), wk = 0.0030675 k( 235) = ( 0.5896446 -0.1293383 -0.8850820), wk = 0.0030675 k( 236) = ( 0.5836683 -0.1102691 -0.8850820), wk = 0.0030675 k( 237) = ( 0.5776920 -0.0911998 -0.8850820), wk = 0.0030675 k( 238) = ( 0.5717157 -0.0721306 -0.8850820), wk = 0.0030675 k( 239) = ( 0.5657394 -0.0530614 -0.8850820), wk = 0.0030675 k( 240) = ( 0.5597631 -0.0339921 -0.8850820), wk = 0.0030675 k( 241) = ( 0.5537867 -0.0149229 -0.8850820), wk = 0.0030675 k( 242) = ( 0.5478104 0.0041463 -0.8850820), wk = 0.0030675 k( 243) = ( 0.5418341 0.0232156 -0.8850820), wk = 0.0030675 k( 244) = ( 0.5358578 0.0422848 -0.8850820), wk = 0.0030675 k( 245) = ( 0.5298815 0.0613540 -0.8850820), wk = 0.0030675 k( 246) = ( 0.5239052 0.0804233 -0.8850820), wk = 0.0030675 k( 247) = ( 0.5179289 0.0994925 -0.8850820), wk = 0.0030675 k( 248) = ( 0.5119526 0.1185617 -0.8850820), wk = 0.0030675 k( 249) = ( 0.5059763 0.1376310 -0.8850820), wk = 0.0030675 k( 250) = ( 0.5000000 0.1567002 -0.8850820), wk = 0.0030675 k( 251) = ( 0.5000000 0.1567002 -0.8850820), wk = 0.0030675 k( 252) = ( 0.5155384 0.1615699 -0.8754419), wk = 0.0030675 k( 253) = ( 0.5310768 0.1664397 -0.8658018), wk = 0.0030675 k( 254) = ( 0.5466152 0.1713094 -0.8561617), wk = 0.0030675 k( 255) = ( 0.5621536 0.1761792 -0.8465216), wk = 0.0030675 k( 256) = ( 0.5776920 0.1810489 -0.8368814), wk = 0.0030675 k( 257) = ( 0.5932304 0.1859186 -0.8272413), wk = 0.0030675 k( 258) = ( 0.6087688 0.1907884 -0.8176012), wk = 0.0030675 k( 259) = ( 0.6243072 0.1956581 -0.8079611), wk = 0.0030675 k( 260) = ( 0.6398456 0.2005279 -0.7983210), wk = 0.0030675 k( 261) = ( 0.6553840 0.2053976 -0.7886809), wk = 0.0030675 k( 262) = ( 0.6553840 0.2053976 -0.7886809), wk = 0.0030675 k( 263) = ( 0.6519310 0.2043154 -0.7690124), wk = 0.0030675 k( 264) = ( 0.6484780 0.2032333 -0.7493439), wk = 0.0030675 k( 265) = ( 0.6450250 0.2021511 -0.7296754), wk = 0.0030675 k( 266) = ( 0.6415720 0.2010689 -0.7100069), wk = 0.0030675 k( 267) = ( 0.6381191 0.1999868 -0.6903385), wk = 0.0030675 k( 268) = ( 0.6346661 0.1989046 -0.6706700), wk = 0.0030675 k( 269) = ( 0.6312131 0.1978225 -0.6510015), wk = 0.0030675 k( 270) = ( 0.6277601 0.1967403 -0.6313330), wk = 0.0030675 k( 271) = ( 0.6243072 0.1956581 -0.6116645), wk = 0.0030675 k( 272) = ( 0.6208542 0.1945760 -0.5919960), wk = 0.0030675 k( 273) = ( 0.6174012 0.1934938 -0.5723275), wk = 0.0030675 k( 274) = ( 0.6139482 0.1924116 -0.5526590), wk = 0.0030675 k( 275) = ( 0.6104953 0.1913295 -0.5329905), wk = 0.0030675 k( 276) = ( 0.6070423 0.1902473 -0.5133220), wk = 0.0030675 k( 277) = ( 0.6035893 0.1891651 -0.4936536), wk = 0.0030675 k( 278) = ( 0.6001363 0.1880830 -0.4739851), wk = 0.0030675 k( 279) = ( 0.5966833 0.1870008 -0.4543166), wk = 0.0030675 k( 280) = ( 0.5932304 0.1859186 -0.4346481), wk = 0.0030675 k( 281) = ( 0.5897774 0.1848365 -0.4149796), wk = 0.0030675 k( 282) = ( 0.5863244 0.1837543 -0.3953111), wk = 0.0030675 k( 283) = ( 0.5828714 0.1826722 -0.3756426), wk = 0.0030675 k( 284) = ( 0.5794185 0.1815900 -0.3559741), wk = 0.0030675 k( 285) = ( 0.5759655 0.1805078 -0.3363057), wk = 0.0030675 k( 286) = ( 0.5725125 0.1794257 -0.3166372), wk = 0.0030675 k( 287) = ( 0.5690595 0.1783435 -0.2969687), wk = 0.0030675 k( 288) = ( 0.5656066 0.1772613 -0.2773002), wk = 0.0030675 k( 289) = ( 0.5621536 0.1761792 -0.2576317), wk = 0.0030675 k( 290) = ( 0.5587006 0.1750970 -0.2379632), wk = 0.0030675 k( 291) = ( 0.5552476 0.1740148 -0.2182947), wk = 0.0030675 k( 292) = ( 0.5517947 0.1729327 -0.1986262), wk = 0.0030675 k( 293) = ( 0.5483417 0.1718505 -0.1789578), wk = 0.0030675 k( 294) = ( 0.5448887 0.1707683 -0.1592893), wk = 0.0030675 k( 295) = ( 0.5414357 0.1696862 -0.1396208), wk = 0.0030675 k( 296) = ( 0.5379827 0.1686040 -0.1199523), wk = 0.0030675 k( 297) = ( 0.5345298 0.1675219 -0.1002838), wk = 0.0030675 k( 298) = ( 0.5310768 0.1664397 -0.0806153), wk = 0.0030675 k( 299) = ( 0.5276238 0.1653575 -0.0609468), wk = 0.0030675 k( 300) = ( 0.5241708 0.1642754 -0.0412783), wk = 0.0030675 k( 301) = ( 0.5207179 0.1631932 -0.0216098), wk = 0.0030675 k( 302) = ( 0.5172649 0.1621110 -0.0019413), wk = 0.0030675 k( 303) = ( 0.5138119 0.1610289 0.0177271), wk = 0.0030675 k( 304) = ( 0.5103589 0.1599467 0.0373956), wk = 0.0030675 k( 305) = ( 0.5069060 0.1588645 0.0570641), wk = 0.0030675 k( 306) = ( 0.5034530 0.1577824 0.0767326), wk = 0.0030675 k( 307) = ( 0.5000000 0.1567002 0.0964011), wk = 0.0030675 k( 308) = ( 0.5000000 -0.7193514 -0.4425410), wk = 0.0030675 k( 309) = ( 0.5172649 -0.7106459 -0.4371854), wk = 0.0030675 k( 310) = ( 0.5345298 -0.7019403 -0.4318298), wk = 0.0030675 k( 311) = ( 0.5517947 -0.6932347 -0.4264741), wk = 0.0030675 k( 312) = ( 0.5690595 -0.6845292 -0.4211185), wk = 0.0030675 k( 313) = ( 0.5863244 -0.6758236 -0.4157629), wk = 0.0030675 k( 314) = ( 0.6035893 -0.6671181 -0.4104073), wk = 0.0030675 k( 315) = ( 0.6208542 -0.6584125 -0.4050517), wk = 0.0030675 k( 316) = ( 0.6381191 -0.6497069 -0.3996961), wk = 0.0030675 k( 317) = ( 0.6553840 -0.6410014 -0.3943405), wk = 0.0030675 k( 318) = ( 0.6726488 -0.6322958 -0.3889848), wk = 0.0030675 k( 319) = ( 0.6899137 -0.6235902 -0.3836292), wk = 0.0030675 k( 320) = ( 0.7071786 -0.6148846 -0.3782736), wk = 0.0030675 k( 321) = ( 0.7244435 -0.6061791 -0.3729180), wk = 0.0030675 k( 322) = ( 0.7417084 -0.5974735 -0.3675624), wk = 0.0030675 k( 323) = ( 0.7589733 -0.5887679 -0.3622067), wk = 0.0030675 k( 324) = ( 0.7762381 -0.5800624 -0.3568511), wk = 0.0030675 k( 325) = ( 0.7935030 -0.5713568 -0.3514955), wk = 0.0030675 k( 326) = ( 0.8107679 -0.5626513 -0.3461399), wk = 0.0030675 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 2) = ( 0.0102041 0.0000000 0.0000000), wk = 0.0030675 k( 3) = ( 0.0204082 0.0000000 0.0000000), wk = 0.0030675 k( 4) = ( 0.0306122 0.0000000 0.0000000), wk = 0.0030675 k( 5) = ( 0.0408163 0.0000000 -0.0000000), wk = 0.0030675 k( 6) = ( 0.0510204 0.0000000 0.0000000), wk = 0.0030675 k( 7) = ( 0.0612245 0.0000000 0.0000000), wk = 0.0030675 k( 8) = ( 0.0714286 0.0000000 0.0000000), wk = 0.0030675 k( 9) = ( 0.0816327 0.0000000 0.0000000), wk = 0.0030675 k( 10) = ( 0.0918367 0.0000000 -0.0000000), wk = 0.0030675 k( 11) = ( 0.1020408 0.0000000 0.0000000), wk = 0.0030675 k( 12) = ( 0.1122449 0.0000000 0.0000000), wk = 0.0030675 k( 13) = ( 0.1224490 0.0000000 0.0000000), wk = 0.0030675 k( 14) = ( 0.1326531 0.0000000 0.0000000), wk = 0.0030675 k( 15) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0030675 k( 16) = ( 0.1530612 0.0000000 0.0000000), wk = 0.0030675 k( 17) = ( 0.1632653 0.0000000 -0.0000000), wk = 0.0030675 k( 18) = ( 0.1734694 0.0000000 0.0000000), wk = 0.0030675 k( 19) = ( 0.1836735 0.0000000 -0.0000000), wk = 0.0030675 k( 20) = ( 0.1938776 0.0000000 0.0000000), wk = 0.0030675 k( 21) = ( 0.2040816 0.0000000 0.0000000), wk = 0.0030675 k( 22) = ( 0.2142857 0.0000000 -0.0000000), wk = 0.0030675 k( 23) = ( 0.2244898 0.0000000 0.0000000), wk = 0.0030675 k( 24) = ( 0.2346939 0.0000000 0.0000000), wk = 0.0030675 k( 25) = ( 0.2448980 0.0000000 0.0000000), wk = 0.0030675 k( 26) = ( 0.2551020 0.0000000 0.0000000), wk = 0.0030675 k( 27) = ( 0.2653061 0.0000000 0.0000000), wk = 0.0030675 k( 28) = ( 0.2755102 0.0000000 0.0000000), wk = 0.0030675 k( 29) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0030675 k( 30) = ( 0.2959184 0.0000000 -0.0000000), wk = 0.0030675 k( 31) = ( 0.3061224 0.0000000 -0.0000000), wk = 0.0030675 k( 32) = ( 0.3163265 0.0000000 -0.0000000), wk = 0.0030675 k( 33) = ( 0.3265306 0.0000000 0.0000000), wk = 0.0030675 k( 34) = ( 0.3367347 0.0000000 0.0000000), wk = 0.0030675 k( 35) = ( 0.3469388 0.0000000 0.0000000), wk = 0.0030675 k( 36) = ( 0.3571429 0.0000000 -0.0000000), wk = 0.0030675 k( 37) = ( 0.3673469 0.0000000 -0.0000000), wk = 0.0030675 k( 38) = ( 0.3775510 0.0000000 -0.0000000), wk = 0.0030675 k( 39) = ( 0.3877551 0.0000000 0.0000000), wk = 0.0030675 k( 40) = ( 0.3979592 0.0000000 0.0000000), wk = 0.0030675 k( 41) = ( 0.4081633 0.0000000 0.0000000), wk = 0.0030675 k( 42) = ( 0.4183674 0.0000000 0.0000000), wk = 0.0030675 k( 43) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0030675 k( 44) = ( 0.4387755 0.0000000 -0.0000000), wk = 0.0030675 k( 45) = ( 0.4489796 0.0000000 -0.0000000), wk = 0.0030675 k( 46) = ( 0.4591837 0.0000000 0.0000000), wk = 0.0030675 k( 47) = ( 0.4693878 0.0000000 0.0000000), wk = 0.0030675 k( 48) = ( 0.4795918 0.0000000 0.0000000), wk = 0.0030675 k( 49) = ( 0.4897959 0.0000000 0.0000000), wk = 0.0030675 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030675 k( 51) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030675 k( 52) = ( 0.5000000 0.0059135 -0.0059135), wk = 0.0030675 k( 53) = ( 0.5000000 0.0118270 -0.0118270), wk = 0.0030675 k( 54) = ( 0.5000000 0.0177405 -0.0177405), wk = 0.0030675 k( 55) = ( 0.5000000 0.0236540 -0.0236540), wk = 0.0030675 k( 56) = ( 0.5000000 0.0295675 -0.0295675), wk = 0.0030675 k( 57) = ( 0.5000000 0.0354810 -0.0354810), wk = 0.0030675 k( 58) = ( 0.5000000 0.0413945 -0.0413945), wk = 0.0030675 k( 59) = ( 0.5000000 0.0473080 -0.0473080), wk = 0.0030675 k( 60) = ( 0.5000000 0.0532215 -0.0532215), wk = 0.0030675 k( 61) = ( 0.5000000 0.0591350 -0.0591350), wk = 0.0030675 k( 62) = ( 0.5000000 0.0650485 -0.0650485), wk = 0.0030675 k( 63) = ( 0.5000000 0.0709620 -0.0709620), wk = 0.0030675 k( 64) = ( 0.5000000 0.0768755 -0.0768755), wk = 0.0030675 k( 65) = ( 0.5000000 0.0827890 -0.0827890), wk = 0.0030675 k( 66) = ( 0.5000000 0.0887025 -0.0887025), wk = 0.0030675 k( 67) = ( 0.5000000 0.0946160 -0.0946160), wk = 0.0030675 k( 68) = ( 0.5000000 0.1005295 -0.1005295), wk = 0.0030675 k( 69) = ( 0.5000000 0.1064431 -0.1064430), wk = 0.0030675 k( 70) = ( 0.5000000 0.1123566 -0.1123565), wk = 0.0030675 k( 71) = ( 0.5000000 0.1182701 -0.1182700), wk = 0.0030675 k( 72) = ( 0.5000000 0.1241836 -0.1241836), wk = 0.0030675 k( 73) = ( 0.5000000 0.1300971 -0.1300971), wk = 0.0030675 k( 74) = ( 0.5000000 0.1360106 -0.1360106), wk = 0.0030675 k( 75) = ( 0.5000000 0.1419241 -0.1419241), wk = 0.0030675 k( 76) = ( 0.5000000 0.1478376 -0.1478376), wk = 0.0030675 k( 77) = ( 0.5000000 0.1537511 -0.1537511), wk = 0.0030675 k( 78) = ( 0.5000000 0.1596646 -0.1596646), wk = 0.0030675 k( 79) = ( 0.5000000 0.1655781 -0.1655781), wk = 0.0030675 k( 80) = ( 0.5000000 0.1714916 -0.1714916), wk = 0.0030675 k( 81) = ( 0.5000000 0.1774051 -0.1774051), wk = 0.0030675 k( 82) = ( 0.5000000 0.1833186 -0.1833186), wk = 0.0030675 k( 83) = ( 0.5000000 0.1892321 -0.1892321), wk = 0.0030675 k( 84) = ( 0.8107679 0.5000000 0.1892321), wk = 0.0030675 k( 85) = ( 0.8047916 0.5000000 0.1952084), wk = 0.0030675 k( 86) = ( 0.7988153 0.5000000 0.2011847), wk = 0.0030675 k( 87) = ( 0.7928390 0.5000000 0.2071610), wk = 0.0030675 k( 88) = ( 0.7868627 0.5000000 0.2131373), wk = 0.0030675 k( 89) = ( 0.7808864 0.5000000 0.2191136), wk = 0.0030675 k( 90) = ( 0.7749101 0.5000000 0.2250899), wk = 0.0030675 k( 91) = ( 0.7689338 0.5000000 0.2310662), wk = 0.0030675 k( 92) = ( 0.7629575 0.5000000 0.2370425), wk = 0.0030675 k( 93) = ( 0.7569812 0.5000000 0.2430188), wk = 0.0030675 k( 94) = ( 0.7510049 0.5000000 0.2489951), wk = 0.0030675 k( 95) = ( 0.7450286 0.5000000 0.2549714), wk = 0.0030675 k( 96) = ( 0.7390522 0.5000000 0.2609478), wk = 0.0030675 k( 97) = ( 0.7330759 0.5000000 0.2669241), wk = 0.0030675 k( 98) = ( 0.7270996 0.5000000 0.2729004), wk = 0.0030675 k( 99) = ( 0.7211233 0.5000000 0.2788767), wk = 0.0030675 k( 100) = ( 0.7151470 0.5000000 0.2848530), wk = 0.0030675 k( 101) = ( 0.7091707 0.5000000 0.2908293), wk = 0.0030675 k( 102) = ( 0.7031944 0.5000000 0.2968056), wk = 0.0030675 k( 103) = ( 0.6972181 0.5000000 0.3027819), wk = 0.0030675 k( 104) = ( 0.6912418 0.5000000 0.3087582), wk = 0.0030675 k( 105) = ( 0.6852655 0.5000000 0.3147345), wk = 0.0030675 k( 106) = ( 0.6792892 0.5000000 0.3207108), wk = 0.0030675 k( 107) = ( 0.6733129 0.5000000 0.3266871), wk = 0.0030675 k( 108) = ( 0.6673366 0.5000000 0.3326634), wk = 0.0030675 k( 109) = ( 0.6613603 0.5000000 0.3386397), wk = 0.0030675 k( 110) = ( 0.6553840 0.5000000 0.3446160), wk = 0.0030675 k( 111) = ( 0.6494077 0.5000000 0.3505923), wk = 0.0030675 k( 112) = ( 0.6434313 0.5000000 0.3565686), wk = 0.0030675 k( 113) = ( 0.6374550 0.5000000 0.3625450), wk = 0.0030675 k( 114) = ( 0.6314787 0.5000000 0.3685213), wk = 0.0030675 k( 115) = ( 0.6255024 0.5000000 0.3744976), wk = 0.0030675 k( 116) = ( 0.6195261 0.5000000 0.3804739), wk = 0.0030675 k( 117) = ( 0.6135498 0.5000000 0.3864502), wk = 0.0030675 k( 118) = ( 0.6075735 0.5000000 0.3924265), wk = 0.0030675 k( 119) = ( 0.6015972 0.5000000 0.3984028), wk = 0.0030675 k( 120) = ( 0.5956209 0.5000000 0.4043791), wk = 0.0030675 k( 121) = ( 0.5896446 0.5000000 0.4103554), wk = 0.0030675 k( 122) = ( 0.5836683 0.5000000 0.4163317), wk = 0.0030675 k( 123) = ( 0.5776920 0.5000000 0.4223080), wk = 0.0030675 k( 124) = ( 0.5717157 0.5000000 0.4282843), wk = 0.0030675 k( 125) = ( 0.5657394 0.5000000 0.4342606), wk = 0.0030675 k( 126) = ( 0.5597631 0.5000000 0.4402369), wk = 0.0030675 k( 127) = ( 0.5537867 0.5000000 0.4462132), wk = 0.0030675 k( 128) = ( 0.5478104 0.5000000 0.4521895), wk = 0.0030675 k( 129) = ( 0.5418341 0.5000000 0.4581659), wk = 0.0030675 k( 130) = ( 0.5358578 0.5000000 0.4641422), wk = 0.0030675 k( 131) = ( 0.5298815 0.5000000 0.4701185), wk = 0.0030675 k( 132) = ( 0.5239052 0.5000000 0.4760948), wk = 0.0030675 k( 133) = ( 0.5179289 0.5000000 0.4820711), wk = 0.0030675 k( 134) = ( 0.5119526 0.5000000 0.4880474), wk = 0.0030675 k( 135) = ( 0.5059763 0.5000000 0.4940237), wk = 0.0030675 k( 136) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030675 k( 137) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030675 k( 138) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0030675 k( 139) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0030675 k( 140) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0030675 k( 141) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0030675 k( 142) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0030675 k( 143) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0030675 k( 144) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0030675 k( 145) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0030675 k( 146) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030675 k( 147) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0030675 k( 148) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0030675 k( 149) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0030675 k( 150) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0030675 k( 151) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0030675 k( 152) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0030675 k( 153) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0030675 k( 154) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0030675 k( 155) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0030675 k( 156) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0030675 k( 157) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0030675 k( 158) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0030675 k( 159) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0030675 k( 160) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0030675 k( 161) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0030675 k( 162) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0030675 k( 163) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0030675 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030675 k( 166) = ( 0.0059417 0.0000000 -0.0059417), wk = 0.0030675 k( 167) = ( 0.0118833 -0.0000000 -0.0118833), wk = 0.0030675 k( 168) = ( 0.0178250 0.0000000 -0.0178250), wk = 0.0030675 k( 169) = ( 0.0237666 -0.0000000 -0.0237666), wk = 0.0030675 k( 170) = ( 0.0297083 0.0000000 -0.0297083), wk = 0.0030675 k( 171) = ( 0.0356499 0.0000000 -0.0356499), wk = 0.0030675 k( 172) = ( 0.0415916 0.0000000 -0.0415916), wk = 0.0030675 k( 173) = ( 0.0475332 0.0000000 -0.0475332), wk = 0.0030675 k( 174) = ( 0.0534749 0.0000000 -0.0534749), wk = 0.0030675 k( 175) = ( 0.0594166 0.0000000 -0.0594166), wk = 0.0030675 k( 176) = ( 0.0653582 0.0000000 -0.0653582), wk = 0.0030675 k( 177) = ( 0.0712999 0.0000000 -0.0712999), wk = 0.0030675 k( 178) = ( 0.0772415 0.0000000 -0.0772415), wk = 0.0030675 k( 179) = ( 0.0831832 0.0000000 -0.0831832), wk = 0.0030675 k( 180) = ( 0.0891248 0.0000000 -0.0891248), wk = 0.0030675 k( 181) = ( 0.0950665 0.0000000 -0.0950665), wk = 0.0030675 k( 182) = ( 0.1010082 0.0000000 -0.1010082), wk = 0.0030675 k( 183) = ( 0.1069498 0.0000000 -0.1069498), wk = 0.0030675 k( 184) = ( 0.1128915 0.0000000 -0.1128915), wk = 0.0030675 k( 185) = ( 0.1188331 0.0000000 -0.1188331), wk = 0.0030675 k( 186) = ( 0.1247748 0.0000000 -0.1247748), wk = 0.0030675 k( 187) = ( 0.1307164 0.0000000 -0.1307164), wk = 0.0030675 k( 188) = ( 0.1366581 0.0000000 -0.1366581), wk = 0.0030675 k( 189) = ( 0.1425997 0.0000000 -0.1425997), wk = 0.0030675 k( 190) = ( 0.1485414 0.0000000 -0.1485414), wk = 0.0030675 k( 191) = ( 0.1544831 0.0000000 -0.1544831), wk = 0.0030675 k( 192) = ( 0.1604247 0.0000000 -0.1604247), wk = 0.0030675 k( 193) = ( 0.1663664 0.0000000 -0.1663664), wk = 0.0030675 k( 194) = ( 0.1723080 0.0000000 -0.1723080), wk = 0.0030675 k( 195) = ( 0.1782497 0.0000000 -0.1782497), wk = 0.0030675 k( 196) = ( 0.1841913 0.0000000 -0.1841913), wk = 0.0030675 k( 197) = ( 0.1901330 -0.0000000 -0.1901330), wk = 0.0030675 k( 198) = ( 0.1960746 0.0000000 -0.1960746), wk = 0.0030675 k( 199) = ( 0.2020163 0.0000000 -0.2020163), wk = 0.0030675 k( 200) = ( 0.2079580 0.0000000 -0.2079580), wk = 0.0030675 k( 201) = ( 0.2138996 0.0000000 -0.2138996), wk = 0.0030675 k( 202) = ( 0.2198413 0.0000000 -0.2198413), wk = 0.0030675 k( 203) = ( 0.2257829 0.0000000 -0.2257829), wk = 0.0030675 k( 204) = ( 0.2317246 0.0000000 -0.2317246), wk = 0.0030675 k( 205) = ( 0.2376662 0.0000000 -0.2376662), wk = 0.0030675 k( 206) = ( 0.2436079 0.0000000 -0.2436079), wk = 0.0030675 k( 207) = ( 0.2495496 0.0000000 -0.2495496), wk = 0.0030675 k( 208) = ( 0.2554912 -0.0000000 -0.2554912), wk = 0.0030675 k( 209) = ( 0.2614329 0.0000000 -0.2614329), wk = 0.0030675 k( 210) = ( 0.2673745 0.0000000 -0.2673745), wk = 0.0030675 k( 211) = ( 0.2733162 0.0000000 -0.2733162), wk = 0.0030675 k( 212) = ( 0.2792578 0.0000000 -0.2792578), wk = 0.0030675 k( 213) = ( 0.2851995 0.0000000 -0.2851995), wk = 0.0030675 k( 214) = ( 0.2911411 0.0000000 -0.2911411), wk = 0.0030675 k( 215) = ( 0.2970828 0.0000000 -0.2970828), wk = 0.0030675 k( 216) = ( 0.3030245 0.0000000 -0.3030245), wk = 0.0030675 k( 217) = ( 0.3089661 0.0000000 -0.3089661), wk = 0.0030675 k( 218) = ( 0.3149078 0.0000000 -0.3149078), wk = 0.0030675 k( 219) = ( 0.3208494 0.0000000 -0.3208494), wk = 0.0030675 k( 220) = ( 0.3267911 0.0000000 -0.3267911), wk = 0.0030675 k( 221) = ( 0.3327327 0.0000000 -0.3327327), wk = 0.0030675 k( 222) = ( 0.3386744 0.0000000 -0.3386744), wk = 0.0030675 k( 223) = ( 0.3446160 0.0000000 -0.3446160), wk = 0.0030675 k( 224) = ( 0.6553840 0.3446160 -0.0000000), wk = 0.0030675 k( 225) = ( 0.6494077 0.3505924 -0.0000000), wk = 0.0030675 k( 226) = ( 0.6434313 0.3565687 -0.0000000), wk = 0.0030675 k( 227) = ( 0.6374550 0.3625450 -0.0000000), wk = 0.0030675 k( 228) = ( 0.6314787 0.3685213 -0.0000000), wk = 0.0030675 k( 229) = ( 0.6255024 0.3744976 -0.0000000), wk = 0.0030675 k( 230) = ( 0.6195261 0.3804739 0.0000000), wk = 0.0030675 k( 231) = ( 0.6135498 0.3864502 -0.0000000), wk = 0.0030675 k( 232) = ( 0.6075735 0.3924265 0.0000000), wk = 0.0030675 k( 233) = ( 0.6015972 0.3984028 0.0000000), wk = 0.0030675 k( 234) = ( 0.5956209 0.4043791 -0.0000000), wk = 0.0030675 k( 235) = ( 0.5896446 0.4103554 -0.0000000), wk = 0.0030675 k( 236) = ( 0.5836683 0.4163317 -0.0000000), wk = 0.0030675 k( 237) = ( 0.5776920 0.4223080 -0.0000000), wk = 0.0030675 k( 238) = ( 0.5717157 0.4282843 -0.0000000), wk = 0.0030675 k( 239) = ( 0.5657394 0.4342606 -0.0000000), wk = 0.0030675 k( 240) = ( 0.5597631 0.4402369 -0.0000000), wk = 0.0030675 k( 241) = ( 0.5537867 0.4462133 -0.0000000), wk = 0.0030675 k( 242) = ( 0.5478104 0.4521895 -0.0000000), wk = 0.0030675 k( 243) = ( 0.5418341 0.4581659 -0.0000000), wk = 0.0030675 k( 244) = ( 0.5358578 0.4641422 0.0000000), wk = 0.0030675 k( 245) = ( 0.5298815 0.4701185 -0.0000000), wk = 0.0030675 k( 246) = ( 0.5239052 0.4760948 -0.0000000), wk = 0.0030675 k( 247) = ( 0.5179289 0.4820711 -0.0000000), wk = 0.0030675 k( 248) = ( 0.5119526 0.4880474 0.0000000), wk = 0.0030675 k( 249) = ( 0.5059763 0.4940237 -0.0000000), wk = 0.0030675 k( 250) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030675 k( 251) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030675 k( 252) = ( 0.5155384 0.5155384 0.0189232), wk = 0.0030675 k( 253) = ( 0.5310768 0.5310768 0.0378464), wk = 0.0030675 k( 254) = ( 0.5466152 0.5466152 0.0567696), wk = 0.0030675 k( 255) = ( 0.5621536 0.5621536 0.0756928), wk = 0.0030675 k( 256) = ( 0.5776920 0.5776920 0.0946160), wk = 0.0030675 k( 257) = ( 0.5932304 0.5932304 0.1135392), wk = 0.0030675 k( 258) = ( 0.6087688 0.6087688 0.1324625), wk = 0.0030675 k( 259) = ( 0.6243072 0.6243072 0.1513857), wk = 0.0030675 k( 260) = ( 0.6398456 0.6398456 0.1703089), wk = 0.0030675 k( 261) = ( 0.6553840 0.6553840 0.1892321), wk = 0.0030675 k( 262) = ( 0.6553840 0.6553840 0.1892321), wk = 0.0030675 k( 263) = ( 0.6519310 0.6519310 0.1961380), wk = 0.0030675 k( 264) = ( 0.6484780 0.6484780 0.2030440), wk = 0.0030675 k( 265) = ( 0.6450250 0.6450250 0.2099500), wk = 0.0030675 k( 266) = ( 0.6415720 0.6415720 0.2168559), wk = 0.0030675 k( 267) = ( 0.6381191 0.6381191 0.2237619), wk = 0.0030675 k( 268) = ( 0.6346661 0.6346661 0.2306678), wk = 0.0030675 k( 269) = ( 0.6312131 0.6312131 0.2375738), wk = 0.0030675 k( 270) = ( 0.6277601 0.6277601 0.2444797), wk = 0.0030675 k( 271) = ( 0.6243072 0.6243072 0.2513857), wk = 0.0030675 k( 272) = ( 0.6208542 0.6208542 0.2582916), wk = 0.0030675 k( 273) = ( 0.6174012 0.6174012 0.2651976), wk = 0.0030675 k( 274) = ( 0.6139482 0.6139482 0.2721035), wk = 0.0030675 k( 275) = ( 0.6104953 0.6104953 0.2790095), wk = 0.0030675 k( 276) = ( 0.6070423 0.6070423 0.2859154), wk = 0.0030675 k( 277) = ( 0.6035893 0.6035893 0.2928214), wk = 0.0030675 k( 278) = ( 0.6001363 0.6001363 0.2997273), wk = 0.0030675 k( 279) = ( 0.5966833 0.5966833 0.3066333), wk = 0.0030675 k( 280) = ( 0.5932304 0.5932304 0.3135392), wk = 0.0030675 k( 281) = ( 0.5897774 0.5897774 0.3204452), wk = 0.0030675 k( 282) = ( 0.5863244 0.5863244 0.3273512), wk = 0.0030675 k( 283) = ( 0.5828714 0.5828714 0.3342571), wk = 0.0030675 k( 284) = ( 0.5794185 0.5794185 0.3411631), wk = 0.0030675 k( 285) = ( 0.5759655 0.5759655 0.3480690), wk = 0.0030675 k( 286) = ( 0.5725125 0.5725125 0.3549750), wk = 0.0030675 k( 287) = ( 0.5690595 0.5690595 0.3618809), wk = 0.0030675 k( 288) = ( 0.5656066 0.5656066 0.3687869), wk = 0.0030675 k( 289) = ( 0.5621536 0.5621536 0.3756928), wk = 0.0030675 k( 290) = ( 0.5587006 0.5587006 0.3825988), wk = 0.0030675 k( 291) = ( 0.5552476 0.5552476 0.3895047), wk = 0.0030675 k( 292) = ( 0.5517947 0.5517947 0.3964107), wk = 0.0030675 k( 293) = ( 0.5483417 0.5483417 0.4033166), wk = 0.0030675 k( 294) = ( 0.5448887 0.5448887 0.4102226), wk = 0.0030675 k( 295) = ( 0.5414357 0.5414357 0.4171286), wk = 0.0030675 k( 296) = ( 0.5379827 0.5379827 0.4240345), wk = 0.0030675 k( 297) = ( 0.5345298 0.5345298 0.4309405), wk = 0.0030675 k( 298) = ( 0.5310768 0.5310768 0.4378464), wk = 0.0030675 k( 299) = ( 0.5276238 0.5276238 0.4447524), wk = 0.0030675 k( 300) = ( 0.5241708 0.5241708 0.4516583), wk = 0.0030675 k( 301) = ( 0.5207179 0.5207179 0.4585643), wk = 0.0030675 k( 302) = ( 0.5172649 0.5172649 0.4654702), wk = 0.0030675 k( 303) = ( 0.5138119 0.5138119 0.4723762), wk = 0.0030675 k( 304) = ( 0.5103589 0.5103589 0.4792821), wk = 0.0030675 k( 305) = ( 0.5069060 0.5069060 0.4861881), wk = 0.0030675 k( 306) = ( 0.5034530 0.5034530 0.4930941), wk = 0.0030675 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030675 k( 308) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030675 k( 309) = ( 0.5172649 0.0191453 0.0191453), wk = 0.0030675 k( 310) = ( 0.5345298 0.0382907 0.0382907), wk = 0.0030675 k( 311) = ( 0.5517947 0.0574360 0.0574360), wk = 0.0030675 k( 312) = ( 0.5690595 0.0765813 0.0765813), wk = 0.0030675 k( 313) = ( 0.5863244 0.0957267 0.0957267), wk = 0.0030675 k( 314) = ( 0.6035893 0.1148720 0.1148720), wk = 0.0030675 k( 315) = ( 0.6208542 0.1340174 0.1340174), wk = 0.0030675 k( 316) = ( 0.6381191 0.1531627 0.1531627), wk = 0.0030675 k( 317) = ( 0.6553840 0.1723080 0.1723080), wk = 0.0030675 k( 318) = ( 0.6726488 0.1914534 0.1914534), wk = 0.0030675 k( 319) = ( 0.6899137 0.2105987 0.2105987), wk = 0.0030675 k( 320) = ( 0.7071786 0.2297440 0.2297440), wk = 0.0030675 k( 321) = ( 0.7244435 0.2488894 0.2488894), wk = 0.0030675 k( 322) = ( 0.7417084 0.2680347 0.2680347), wk = 0.0030675 k( 323) = ( 0.7589733 0.2871800 0.2871800), wk = 0.0030675 k( 324) = ( 0.7762381 0.3063254 0.3063254), wk = 0.0030675 k( 325) = ( 0.7935030 0.3254707 0.3254707), wk = 0.0030675 k( 326) = ( 0.8107679 0.3446160 0.3446160), wk = 0.0030675 Dense grid: 38129 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 20791 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 150, 34) NL pseudopotentials 0.12 Mb ( 75, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1059) G-vector shells 0.01 Mb ( 877) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 150, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./ZnCl2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.1 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.7 secs Computing kpt #: 7 total cpu time spent up to now is 4.9 secs Computing kpt #: 8 total cpu time spent up to now is 5.2 secs Computing kpt #: 9 total cpu time spent up to now is 5.4 secs Computing kpt #: 10 total cpu time spent up to now is 5.7 secs Computing kpt #: 11 total cpu time spent up to now is 5.9 secs Computing kpt #: 12 total cpu time spent up to now is 6.2 secs Computing kpt #: 13 total cpu time spent up to now is 6.5 secs Computing kpt #: 14 total cpu time spent up to now is 6.7 secs Computing kpt #: 15 total cpu time spent up to now is 7.0 secs Computing kpt #: 16 total cpu time spent up to now is 7.2 secs Computing kpt #: 17 total cpu time spent up to now is 7.5 secs Computing kpt #: 18 total cpu time spent up to now is 7.7 secs Computing kpt #: 19 total cpu time spent up to now is 8.0 secs Computing kpt #: 20 total cpu time spent up to now is 8.3 secs Computing kpt #: 21 total cpu time spent up to now is 8.5 secs Computing kpt #: 22 total cpu time spent up to now is 8.8 secs Computing kpt #: 23 total cpu time spent up to now is 9.0 secs Computing kpt #: 24 total cpu time spent up to now is 9.3 secs Computing kpt #: 25 total cpu time spent up to now is 9.6 secs Computing kpt #: 26 total cpu time spent up to now is 9.8 secs Computing kpt #: 27 total cpu time spent up to now is 10.1 secs Computing kpt #: 28 total cpu time spent up to now is 10.3 secs Computing kpt #: 29 total cpu time spent up to now is 10.6 secs Computing kpt #: 30 total cpu time spent up to now is 10.9 secs Computing kpt #: 31 total cpu time spent up to now is 11.1 secs Computing kpt #: 32 total cpu time spent up to now is 11.4 secs Computing kpt #: 33 total cpu time spent up to now is 11.7 secs Computing kpt #: 34 total cpu time spent up to now is 11.9 secs Computing kpt #: 35 total cpu time spent up to now is 12.2 secs Computing kpt #: 36 total cpu time spent up to now is 12.5 secs Computing kpt #: 37 total cpu time spent up to now is 12.8 secs Computing kpt #: 38 total cpu time spent up to now is 13.0 secs Computing kpt #: 39 total cpu time spent up to now is 13.3 secs Computing kpt #: 40 total cpu time spent up to now is 13.6 secs Computing kpt #: 41 total cpu time spent up to now is 13.9 secs Computing kpt #: 42 total cpu time spent up to now is 14.2 secs Computing kpt #: 43 total cpu time spent up to now is 14.5 secs Computing kpt #: 44 total cpu time spent up to now is 14.8 secs Computing kpt #: 45 total cpu time spent up to now is 15.0 secs Computing kpt #: 46 total cpu time spent up to now is 15.3 secs Computing kpt #: 47 total cpu time spent up to now is 15.6 secs Computing kpt #: 48 total cpu time spent up to now is 15.9 secs Computing kpt #: 49 total cpu time spent up to now is 16.2 secs Computing kpt #: 50 total cpu time spent up to now is 16.5 secs Computing kpt #: 51 total cpu time spent up to now is 16.8 secs Computing kpt #: 52 total cpu time spent up to now is 17.1 secs Computing kpt #: 53 total cpu time spent up to now is 17.4 secs Computing kpt #: 54 total cpu time spent up to now is 17.7 secs Computing kpt #: 55 total cpu time spent up to now is 18.0 secs Computing kpt #: 56 total cpu time spent up to now is 18.3 secs Computing kpt #: 57 total cpu time spent up to now is 18.6 secs Computing kpt #: 58 total cpu time spent up to now is 18.9 secs Computing kpt #: 59 total cpu time spent up to now is 19.2 secs Computing kpt #: 60 total cpu time spent up to now is 19.5 secs Computing kpt #: 61 total cpu time spent up to now is 19.7 secs Computing kpt #: 62 total cpu time spent up to now is 20.0 secs Computing kpt #: 63 total cpu time spent up to now is 20.3 secs Computing kpt #: 64 total cpu time spent up to now is 20.6 secs Computing kpt #: 65 total cpu time spent up to now is 20.9 secs Computing kpt #: 66 total cpu time spent up to now is 21.2 secs Computing kpt #: 67 total cpu time spent up to now is 21.4 secs Computing kpt #: 68 total cpu time spent up to now is 21.7 secs Computing kpt #: 69 total cpu time spent up to now is 22.0 secs Computing kpt #: 70 total cpu time spent up to now is 22.3 secs Computing kpt #: 71 total cpu time spent up to now is 22.5 secs Computing kpt #: 72 total cpu time spent up to now is 22.8 secs Computing kpt #: 73 total cpu time spent up to now is 23.1 secs Computing kpt #: 74 total cpu time spent up to now is 23.4 secs Computing kpt #: 75 total cpu time spent up to now is 23.6 secs Computing kpt #: 76 total cpu time spent up to now is 23.9 secs Computing kpt #: 77 total cpu time spent up to now is 24.2 secs Computing kpt #: 78 total cpu time spent up to now is 24.5 secs Computing kpt #: 79 total cpu time spent up to now is 24.7 secs Computing kpt #: 80 total cpu time spent up to now is 25.0 secs Computing kpt #: 81 total cpu time spent up to now is 25.3 secs Computing kpt #: 82 total cpu time spent up to now is 25.6 secs Computing kpt #: 83 total cpu time spent up to now is 25.9 secs Computing kpt #: 84 total cpu time spent up to now is 26.2 secs Computing kpt #: 85 total cpu time spent up to now is 26.4 secs Computing kpt #: 86 total cpu time spent up to now is 26.7 secs Computing kpt #: 87 total cpu time spent up to now is 27.0 secs Computing kpt #: 88 total cpu time spent up to now is 27.3 secs Computing kpt #: 89 total cpu time spent up to now is 27.6 secs Computing kpt #: 90 total cpu time spent up to now is 27.9 secs Computing kpt #: 91 total cpu time spent up to now is 28.2 secs Computing kpt #: 92 total cpu time spent up to now is 28.4 secs Computing kpt #: 93 total cpu time spent up to now is 28.7 secs Computing kpt #: 94 total cpu time spent up to now is 29.0 secs Computing kpt #: 95 total cpu time spent up to now is 29.3 secs Computing kpt #: 96 total cpu time spent up to now is 29.6 secs Computing kpt #: 97 total cpu time spent up to now is 29.9 secs Computing kpt #: 98 total cpu time spent up to now is 30.2 secs Computing kpt #: 99 total cpu time spent up to now is 30.5 secs Computing kpt #: 100 total cpu time spent up to now is 30.8 secs Computing kpt #: 101 total cpu time spent up to now is 31.1 secs Computing kpt #: 102 total cpu time spent up to now is 31.4 secs Computing kpt #: 103 total cpu time spent up to now is 31.7 secs Computing kpt #: 104 total cpu time spent up to now is 32.0 secs Computing kpt #: 105 total cpu time spent up to now is 32.3 secs Computing kpt #: 106 total cpu time spent up to now is 32.5 secs Computing kpt #: 107 total cpu time spent up to now is 32.8 secs Computing kpt #: 108 total cpu time spent up to now is 33.1 secs Computing kpt #: 109 total cpu time spent up to now is 33.4 secs Computing kpt #: 110 total cpu time spent up to now is 33.7 secs Computing kpt #: 111 total cpu time spent up to now is 33.9 secs Computing kpt #: 112 total cpu time spent up to now is 34.2 secs Computing kpt #: 113 total cpu time spent up to now is 34.5 secs Computing kpt #: 114 total cpu time spent up to now is 34.8 secs Computing kpt #: 115 total cpu time spent up to now is 35.0 secs Computing kpt #: 116 total cpu time spent up to now is 35.3 secs Computing kpt #: 117 total cpu time spent up to now is 35.6 secs Computing kpt #: 118 total cpu time spent up to now is 35.8 secs Computing kpt #: 119 total cpu time spent up to now is 36.1 secs Computing kpt #: 120 total cpu time spent up to now is 36.4 secs Computing kpt #: 121 total cpu time spent up to now is 36.6 secs Computing kpt #: 122 total cpu time spent up to now is 36.9 secs Computing kpt #: 123 total cpu time spent up to now is 37.2 secs Computing kpt #: 124 total cpu time spent up to now is 37.6 secs Computing kpt #: 125 total cpu time spent up to now is 37.9 secs Computing kpt #: 126 total cpu time spent up to now is 38.1 secs Computing kpt #: 127 total cpu time spent up to now is 38.4 secs Computing kpt #: 128 total cpu time spent up to now is 38.7 secs Computing kpt #: 129 total cpu time spent up to now is 38.9 secs Computing kpt #: 130 total cpu time spent up to now is 39.2 secs Computing kpt #: 131 total cpu time spent up to now is 39.5 secs Computing kpt #: 132 total cpu time spent up to now is 39.7 secs Computing kpt #: 133 total cpu time spent up to now is 40.0 secs Computing kpt #: 134 total cpu time spent up to now is 40.2 secs Computing kpt #: 135 total cpu time spent up to now is 40.5 secs Computing kpt #: 136 total cpu time spent up to now is 40.7 secs Computing kpt #: 137 total cpu time spent up to now is 41.0 secs Computing kpt #: 138 total cpu time spent up to now is 41.2 secs Computing kpt #: 139 total cpu time spent up to now is 41.5 secs Computing kpt #: 140 total cpu time spent up to now is 41.8 secs Computing kpt #: 141 total cpu time spent up to now is 42.0 secs Computing kpt #: 142 total cpu time spent up to now is 42.3 secs Computing kpt #: 143 total cpu time spent up to now is 42.5 secs Computing kpt #: 144 total cpu time spent up to now is 42.8 secs Computing kpt #: 145 total cpu time spent up to now is 43.0 secs Computing kpt #: 146 total cpu time spent up to now is 43.3 secs Computing kpt #: 147 total cpu time spent up to now is 43.5 secs Computing kpt #: 148 total cpu time spent up to now is 43.8 secs Computing kpt #: 149 total cpu time spent up to now is 44.1 secs Computing kpt #: 150 total cpu time spent up to now is 44.3 secs Computing kpt #: 151 total cpu time spent up to now is 44.6 secs Computing kpt #: 152 total cpu time spent up to now is 44.8 secs Computing kpt #: 153 total cpu time spent up to now is 45.1 secs Computing kpt #: 154 total cpu time spent up to now is 45.3 secs Computing kpt #: 155 total cpu time spent up to now is 45.6 secs Computing kpt #: 156 total cpu time spent up to now is 45.8 secs Computing kpt #: 157 total cpu time spent up to now is 46.1 secs Computing kpt #: 158 total cpu time spent up to now is 46.4 secs Computing kpt #: 159 total cpu time spent up to now is 46.6 secs Computing kpt #: 160 total cpu time spent up to now is 46.9 secs Computing kpt #: 161 total cpu time spent up to now is 47.1 secs Computing kpt #: 162 total cpu time spent up to now is 47.4 secs Computing kpt #: 163 total cpu time spent up to now is 47.6 secs Computing kpt #: 164 total cpu time spent up to now is 47.9 secs Computing kpt #: 165 total cpu time spent up to now is 48.1 secs Computing kpt #: 166 total cpu time spent up to now is 48.4 secs Computing kpt #: 167 total cpu time spent up to now is 48.7 secs Computing kpt #: 168 total cpu time spent up to now is 48.9 secs Computing kpt #: 169 total cpu time spent up to now is 49.2 secs Computing kpt #: 170 total cpu time spent up to now is 49.4 secs Computing kpt #: 171 total cpu time spent up to now is 49.7 secs Computing kpt #: 172 total cpu time spent up to now is 50.0 secs Computing kpt #: 173 total cpu time spent up to now is 50.2 secs Computing kpt #: 174 total cpu time spent up to now is 50.5 secs Computing kpt #: 175 total cpu time spent up to now is 50.7 secs Computing kpt #: 176 total cpu time spent up to now is 51.0 secs Computing kpt #: 177 total cpu time spent up to now is 51.2 secs Computing kpt #: 178 total cpu time spent up to now is 51.5 secs Computing kpt #: 179 total cpu time spent up to now is 51.7 secs Computing kpt #: 180 total cpu time spent up to now is 52.0 secs Computing kpt #: 181 total cpu time spent up to now is 52.3 secs Computing kpt #: 182 total cpu time spent up to now is 52.5 secs Computing kpt #: 183 total cpu time spent up to now is 52.8 secs Computing kpt #: 184 total cpu time spent up to now is 53.0 secs Computing kpt #: 185 total cpu time spent up to now is 53.3 secs Computing kpt #: 186 total cpu time spent up to now is 53.6 secs Computing kpt #: 187 total cpu time spent up to now is 53.8 secs Computing kpt #: 188 total cpu time spent up to now is 54.1 secs Computing kpt #: 189 total cpu time spent up to now is 54.4 secs Computing kpt #: 190 total cpu time spent up to now is 54.7 secs Computing kpt #: 191 total cpu time spent up to now is 54.9 secs Computing kpt #: 192 total cpu time spent up to now is 55.2 secs Computing kpt #: 193 total cpu time spent up to now is 55.5 secs Computing kpt #: 194 total cpu time spent up to now is 55.7 secs Computing kpt #: 195 total cpu time spent up to now is 56.0 secs Computing kpt #: 196 total cpu time spent up to now is 56.3 secs Computing kpt #: 197 total cpu time spent up to now is 56.6 secs Computing kpt #: 198 total cpu time spent up to now is 56.8 secs Computing kpt #: 199 total cpu time spent up to now is 57.1 secs Computing kpt #: 200 total cpu time spent up to now is 57.4 secs Computing kpt #: 201 total cpu time spent up to now is 57.6 secs Computing kpt #: 202 total cpu time spent up to now is 57.9 secs Computing kpt #: 203 total cpu time spent up to now is 58.2 secs Computing kpt #: 204 total cpu time spent up to now is 58.5 secs Computing kpt #: 205 total cpu time spent up to now is 58.7 secs Computing kpt #: 206 total cpu time spent up to now is 59.0 secs Computing kpt #: 207 total cpu time spent up to now is 59.3 secs Computing kpt #: 208 total cpu time spent up to now is 59.5 secs Computing kpt #: 209 total cpu time spent up to now is 59.8 secs Computing kpt #: 210 total cpu time spent up to now is 60.1 secs Computing kpt #: 211 total cpu time spent up to now is 60.4 secs Computing kpt #: 212 total cpu time spent up to now is 60.6 secs Computing kpt #: 213 total cpu time spent up to now is 60.9 secs Computing kpt #: 214 total cpu time spent up to now is 61.2 secs Computing kpt #: 215 total cpu time spent up to now is 61.4 secs Computing kpt #: 216 total cpu time spent up to now is 61.7 secs Computing kpt #: 217 total cpu time spent up to now is 62.0 secs Computing kpt #: 218 total cpu time spent up to now is 62.3 secs Computing kpt #: 219 total cpu time spent up to now is 62.5 secs Computing kpt #: 220 total cpu time spent up to now is 62.8 secs Computing kpt #: 221 total cpu time spent up to now is 63.1 secs Computing kpt #: 222 total cpu time spent up to now is 63.4 secs Computing kpt #: 223 total cpu time spent up to now is 63.6 secs Computing kpt #: 224 total cpu time spent up to now is 63.9 secs Computing kpt #: 225 total cpu time spent up to now is 64.2 secs Computing kpt #: 226 total cpu time spent up to now is 64.4 secs Computing kpt #: 227 total cpu time spent up to now is 64.7 secs Computing kpt #: 228 total cpu time spent up to now is 65.0 secs Computing kpt #: 229 total cpu time spent up to now is 65.3 secs Computing kpt #: 230 total cpu time spent up to now is 65.6 secs Computing kpt #: 231 total cpu time spent up to now is 65.9 secs Computing kpt #: 232 total cpu time spent up to now is 66.1 secs Computing kpt #: 233 total cpu time spent up to now is 66.4 secs Computing kpt #: 234 total cpu time spent up to now is 66.7 secs Computing kpt #: 235 total cpu time spent up to now is 67.0 secs Computing kpt #: 236 total cpu time spent up to now is 67.3 secs Computing kpt #: 237 total cpu time spent up to now is 67.7 secs Computing kpt #: 238 total cpu time spent up to now is 68.0 secs Computing kpt #: 239 total cpu time spent up to now is 68.4 secs Computing kpt #: 240 total cpu time spent up to now is 68.7 secs Computing kpt #: 241 total cpu time spent up to now is 69.1 secs Computing kpt #: 242 total cpu time spent up to now is 69.4 secs Computing kpt #: 243 total cpu time spent up to now is 69.8 secs Computing kpt #: 244 total cpu time spent up to now is 70.2 secs Computing kpt #: 245 total cpu time spent up to now is 70.5 secs Computing kpt #: 246 total cpu time spent up to now is 70.9 secs Computing kpt #: 247 total cpu time spent up to now is 71.2 secs Computing kpt #: 248 total cpu time spent up to now is 71.6 secs Computing kpt #: 249 total cpu time spent up to now is 71.9 secs Computing kpt #: 250 total cpu time spent up to now is 72.2 secs Computing kpt #: 251 total cpu time spent up to now is 72.9 secs Computing kpt #: 252 total cpu time spent up to now is 73.2 secs Computing kpt #: 253 total cpu time spent up to now is 73.5 secs Computing kpt #: 254 total cpu time spent up to now is 73.8 secs Computing kpt #: 255 total cpu time spent up to now is 74.1 secs Computing kpt #: 256 total cpu time spent up to now is 74.4 secs Computing kpt #: 257 total cpu time spent up to now is 74.8 secs Computing kpt #: 258 total cpu time spent up to now is 75.1 secs Computing kpt #: 259 total cpu time spent up to now is 75.4 secs Computing kpt #: 260 total cpu time spent up to now is 75.8 secs Computing kpt #: 261 total cpu time spent up to now is 76.1 secs Computing kpt #: 262 total cpu time spent up to now is 76.4 secs Computing kpt #: 263 total cpu time spent up to now is 76.7 secs Computing kpt #: 264 total cpu time spent up to now is 77.0 secs Computing kpt #: 265 total cpu time spent up to now is 77.3 secs Computing kpt #: 266 total cpu time spent up to now is 77.6 secs Computing kpt #: 267 total cpu time spent up to now is 77.9 secs Computing kpt #: 268 total cpu time spent up to now is 78.3 secs Computing kpt #: 269 total cpu time spent up to now is 78.6 secs Computing kpt #: 270 total cpu time spent up to now is 78.9 secs Computing kpt #: 271 total cpu time spent up to now is 79.2 secs Computing kpt #: 272 total cpu time spent up to now is 79.5 secs Computing kpt #: 273 total cpu time spent up to now is 79.8 secs Computing kpt #: 274 total cpu time spent up to now is 80.1 secs Computing kpt #: 275 total cpu time spent up to now is 80.5 secs Computing kpt #: 276 total cpu time spent up to now is 80.8 secs Computing kpt #: 277 total cpu time spent up to now is 81.1 secs Computing kpt #: 278 total cpu time spent up to now is 81.4 secs Computing kpt #: 279 total cpu time spent up to now is 81.7 secs Computing kpt #: 280 total cpu time spent up to now is 82.0 secs Computing kpt #: 281 total cpu time spent up to now is 82.3 secs Computing kpt #: 282 total cpu time spent up to now is 82.5 secs Computing kpt #: 283 total cpu time spent up to now is 82.8 secs Computing kpt #: 284 total cpu time spent up to now is 83.1 secs Computing kpt #: 285 total cpu time spent up to now is 83.4 secs Computing kpt #: 286 total cpu time spent up to now is 83.6 secs Computing kpt #: 287 total cpu time spent up to now is 83.9 secs Computing kpt #: 288 total cpu time spent up to now is 84.2 secs Computing kpt #: 289 total cpu time spent up to now is 84.4 secs Computing kpt #: 290 total cpu time spent up to now is 84.7 secs Computing kpt #: 291 total cpu time spent up to now is 85.0 secs Computing kpt #: 292 total cpu time spent up to now is 85.2 secs Computing kpt #: 293 total cpu time spent up to now is 85.5 secs Computing kpt #: 294 total cpu time spent up to now is 85.7 secs Computing kpt #: 295 total cpu time spent up to now is 86.0 secs Computing kpt #: 296 total cpu time spent up to now is 86.3 secs Computing kpt #: 297 total cpu time spent up to now is 86.5 secs Computing kpt #: 298 total cpu time spent up to now is 86.8 secs Computing kpt #: 299 total cpu time spent up to now is 87.1 secs Computing kpt #: 300 total cpu time spent up to now is 87.3 secs Computing kpt #: 301 total cpu time spent up to now is 87.6 secs Computing kpt #: 302 total cpu time spent up to now is 87.9 secs Computing kpt #: 303 total cpu time spent up to now is 88.1 secs Computing kpt #: 304 total cpu time spent up to now is 88.4 secs Computing kpt #: 305 total cpu time spent up to now is 88.6 secs Computing kpt #: 306 total cpu time spent up to now is 88.9 secs Computing kpt #: 307 total cpu time spent up to now is 89.2 secs Computing kpt #: 308 total cpu time spent up to now is 89.4 secs Computing kpt #: 309 total cpu time spent up to now is 89.7 secs Computing kpt #: 310 total cpu time spent up to now is 90.0 secs Computing kpt #: 311 total cpu time spent up to now is 90.3 secs Computing kpt #: 312 total cpu time spent up to now is 90.6 secs Computing kpt #: 313 total cpu time spent up to now is 90.9 secs Computing kpt #: 314 total cpu time spent up to now is 91.3 secs Computing kpt #: 315 total cpu time spent up to now is 91.7 secs Computing kpt #: 316 total cpu time spent up to now is 92.0 secs Computing kpt #: 317 total cpu time spent up to now is 92.3 secs Computing kpt #: 318 total cpu time spent up to now is 92.6 secs Computing kpt #: 319 total cpu time spent up to now is 93.0 secs Computing kpt #: 320 total cpu time spent up to now is 93.3 secs Computing kpt #: 321 total cpu time spent up to now is 93.6 secs Computing kpt #: 322 total cpu time spent up to now is 93.9 secs Computing kpt #: 323 total cpu time spent up to now is 94.3 secs Computing kpt #: 324 total cpu time spent up to now is 94.6 secs Computing kpt #: 325 total cpu time spent up to now is 95.0 secs Computing kpt #: 326 total cpu time spent up to now is 95.3 secs ethr = 3.85E-08, avg # of iterations = 15.3 total cpu time spent up to now is 95.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -11.8073 -11.8073 -11.1349 -11.1349 -3.2931 -3.2931 -3.2702 -3.2702 -3.0198 -3.0198 -2.8444 -2.8444 -2.8423 -2.8423 -1.3794 -1.3794 1.3720 1.3720 1.4774 1.4774 1.5051 1.5051 1.5767 1.5767 1.7105 1.7105 4.8993 4.8993 8.1067 8.1067 10.4814 10.4814 10.5831 10.5831 k = 0.0102-0.0147-0.0090 ( 2600 PWs) bands (ev): -11.8068 -11.8068 -11.1348 -11.1348 -3.2930 -3.2930 -3.2701 -3.2701 -3.0196 -3.0196 -2.8444 -2.8444 -2.8424 -2.8424 -1.3791 -1.3791 1.3694 1.3694 1.4707 1.4707 1.5076 1.5076 1.5752 1.5752 1.7109 1.7109 4.9033 4.9033 8.1104 8.1104 10.4785 10.4785 10.5803 10.5803 k = 0.0204-0.0294-0.0181 ( 2604 PWs) bands (ev): -11.8054 -11.8054 -11.1344 -11.1344 -3.2927 -3.2927 -3.2697 -3.2697 -3.0190 -3.0190 -2.8444 -2.8444 -2.8425 -2.8425 -1.3780 -1.3780 1.3611 1.3611 1.4554 1.4554 1.5106 1.5106 1.5708 1.5708 1.7122 1.7122 4.9153 4.9153 8.1215 8.1215 10.4680 10.4680 10.5742 10.5742 k = 0.0306-0.0440-0.0271 ( 2606 PWs) bands (ev): -11.8029 -11.8029 -11.1338 -11.1338 -3.2923 -3.2923 -3.2690 -3.2690 -3.0182 -3.0182 -2.8443 -2.8443 -2.8426 -2.8426 -1.3761 -1.3761 1.3461 1.3461 1.4361 1.4361 1.5101 1.5101 1.5649 1.5649 1.7137 1.7137 4.9351 4.9351 8.1398 8.1398 10.4459 10.4459 10.5699 10.5699 k = 0.0408-0.0587-0.0361 ( 2608 PWs) bands (ev): -11.7995 -11.7995 -11.1329 -11.1329 -3.2917 -3.2917 -3.2681 -3.2681 -3.0169 -3.0169 -2.8444 -2.8444 -2.8427 -2.8427 -1.3735 -1.3735 1.3231 1.3231 1.4154 1.4154 1.5037 1.5037 1.5594 1.5594 1.7151 1.7151 4.9622 4.9622 8.1652 8.1652 10.4099 10.4099 10.5710 10.5710 k = 0.0510-0.0734-0.0452 ( 2604 PWs) bands (ev): -11.7952 -11.7952 -11.1318 -11.1318 -3.2910 -3.2910 -3.2668 -3.2668 -3.0153 -3.0153 -2.8445 -2.8445 -2.8426 -2.8426 -1.3701 -1.3701 1.2912 1.2912 1.3951 1.3951 1.4902 1.4902 1.5557 1.5557 1.7161 1.7161 4.9961 4.9961 8.1974 8.1974 10.3618 10.3618 10.5778 10.5778 k = 0.0612-0.0881-0.0542 ( 2602 PWs) bands (ev): -11.7899 -11.7899 -11.1305 -11.1305 -3.2901 -3.2901 -3.2653 -3.2653 -3.0134 -3.0134 -2.8449 -2.8449 -2.8422 -2.8422 -1.3661 -1.3661 1.2510 1.2510 1.3752 1.3752 1.4703 1.4703 1.5536 1.5536 1.7163 1.7163 5.0362 5.0362 8.2361 8.2361 10.3046 10.3046 10.5892 10.5892 k = 0.0714-0.1028-0.0632 ( 2597 PWs) bands (ev): -11.7837 -11.7837 -11.1290 -11.1290 -3.2891 -3.2891 -3.2635 -3.2635 -3.0111 -3.0111 -2.8454 -2.8454 -2.8418 -2.8418 -1.3613 -1.3613 1.2038 1.2038 1.3548 1.3548 1.4453 1.4453 1.5524 1.5524 1.7156 1.7156 5.0817 5.0817 8.2810 8.2810 10.2410 10.2410 10.6041 10.6041 k = 0.0816-0.1174-0.0723 ( 2590 PWs) bands (ev): -11.7765 -11.7765 -11.1272 -11.1272 -3.2880 -3.2880 -3.2614 -3.2614 -3.0085 -3.0085 -2.8460 -2.8460 -2.8412 -2.8412 -1.3559 -1.3559 1.1510 1.1510 1.3328 1.3328 1.4167 1.4167 1.5514 1.5514 1.7140 1.7140 5.1319 5.1319 8.3316 8.3316 10.1736 10.1736 10.6219 10.6219 k = 0.0918-0.1321-0.0813 ( 2590 PWs) bands (ev): -11.7685 -11.7685 -11.1253 -11.1253 -3.2868 -3.2868 -3.2590 -3.2590 -3.0057 -3.0057 -2.8467 -2.8467 -2.8405 -2.8405 -1.3498 -1.3498 1.0935 1.0935 1.3080 1.3080 1.3860 1.3860 1.5501 1.5501 1.7115 1.7115 5.1860 5.1860 8.3873 8.3873 10.1042 10.1042 10.6422 10.6422 k = 0.1020-0.1468-0.0903 ( 2590 PWs) bands (ev): -11.7596 -11.7596 -11.1231 -11.1231 -3.2856 -3.2856 -3.2565 -3.2565 -3.0026 -3.0026 -2.8475 -2.8475 -2.8397 -2.8397 -1.3431 -1.3431 1.0325 1.0325 1.2787 1.2787 1.3552 1.3552 1.5485 1.5485 1.7081 1.7081 5.2432 5.2432 8.4476 8.4476 10.0345 10.0345 10.6646 10.6646 k = 0.1122-0.1615-0.0993 ( 2588 PWs) bands (ev): -11.7498 -11.7498 -11.1208 -11.1208 -3.2843 -3.2843 -3.2536 -3.2536 -2.9992 -2.9992 -2.8483 -2.8483 -2.8388 -2.8388 -1.3359 -1.3359 0.9687 0.9687 1.2437 1.2437 1.3257 1.3257 1.5464 1.5464 1.7037 1.7037 5.3027 5.3027 8.5117 8.5117 9.9661 9.9661 10.6889 10.6889 k = 0.1224-0.1762-0.1084 ( 2588 PWs) bands (ev): -11.7392 -11.7392 -11.1184 -11.1184 -3.2831 -3.2831 -3.2506 -3.2506 -2.9956 -2.9956 -2.8492 -2.8492 -2.8378 -2.8378 -1.3281 -1.3281 0.9026 0.9026 1.2029 1.2029 1.2982 1.2982 1.5438 1.5438 1.6985 1.6985 5.3637 5.3637 8.5788 8.5788 9.9006 9.9006 10.7147 10.7147 k = 0.1327-0.1908-0.1174 ( 2587 PWs) bands (ev): -11.7278 -11.7278 -11.1157 -11.1157 -3.2817 -3.2817 -3.2474 -3.2474 -2.9918 -2.9918 -2.8500 -2.8500 -2.8367 -2.8367 -1.3198 -1.3198 0.8350 0.8350 1.1570 1.1570 1.2724 1.2724 1.5407 1.5407 1.6924 1.6924 5.4253 5.4253 8.6477 8.6477 9.8395 9.8395 10.7418 10.7418 k = 0.1429-0.2055-0.1264 ( 2589 PWs) bands (ev): -11.7156 -11.7156 -11.1130 -11.1130 -3.2804 -3.2804 -3.2440 -3.2440 -2.9880 -2.9880 -2.8509 -2.8509 -2.8355 -2.8355 -1.3111 -1.3111 0.7663 0.7663 1.1072 1.1072 1.2474 1.2474 1.5371 1.5371 1.6854 1.6854 5.4868 5.4868 8.7171 8.7171 9.7844 9.7844 10.7700 10.7700 k = 0.1531-0.2202-0.1355 ( 2585 PWs) bands (ev): -11.7027 -11.7027 -11.1102 -11.1102 -3.2791 -3.2791 -3.2404 -3.2404 -2.9840 -2.9840 -2.8516 -2.8516 -2.8342 -2.8342 -1.3021 -1.3021 0.6970 0.6970 1.0545 1.0545 1.2228 1.2228 1.5330 1.5330 1.6775 1.6775 5.5476 5.5476 8.7853 8.7853 9.7373 9.7373 10.7989 10.7989 k = 0.1633-0.2349-0.1445 ( 2589 PWs) bands (ev): -11.6891 -11.6891 -11.1073 -11.1073 -3.2777 -3.2777 -3.2368 -3.2368 -2.9799 -2.9799 -2.8524 -2.8524 -2.8329 -2.8329 -1.2929 -1.2929 0.6277 0.6277 0.9996 0.9996 1.1982 1.1982 1.5284 1.5284 1.6688 1.6688 5.6068 5.6068 8.8501 8.8501 9.7004 9.7004 10.8284 10.8284 k = 0.1735-0.2496-0.1535 ( 2588 PWs) bands (ev): -11.6748 -11.6748 -11.1043 -11.1043 -3.2764 -3.2764 -3.2330 -3.2330 -2.9759 -2.9759 -2.8529 -2.8529 -2.8315 -2.8315 -1.2836 -1.2836 0.5586 0.5586 0.9431 0.9431 1.1736 1.1736 1.5234 1.5234 1.6593 1.6593 5.6639 5.6639 8.9087 8.9087 9.6765 9.6765 10.8581 10.8581 k = 0.1837-0.2643-0.1626 ( 2591 PWs) bands (ev): -11.6599 -11.6599 -11.1013 -11.1013 -3.2751 -3.2751 -3.2291 -3.2291 -2.9719 -2.9719 -2.8534 -2.8534 -2.8300 -2.8300 -1.2744 -1.2744 0.4903 0.4903 0.8857 0.8857 1.1489 1.1489 1.5179 1.5179 1.6489 1.6489 5.7182 5.7182 8.9583 8.9583 9.6684 9.6684 10.8878 10.8878 k = 0.1939-0.2789-0.1716 ( 2589 PWs) bands (ev): -11.6444 -11.6444 -11.0983 -11.0983 -3.2738 -3.2738 -3.2252 -3.2252 -2.9681 -2.9681 -2.8536 -2.8536 -2.8284 -2.8284 -1.2652 -1.2652 0.4230 0.4230 0.8277 0.8277 1.1241 1.1241 1.5120 1.5120 1.6376 1.6376 5.7692 5.7692 8.9964 8.9964 9.6781 9.6781 10.9172 10.9172 k = 0.2041-0.2936-0.1806 ( 2595 PWs) bands (ev): -11.6284 -11.6284 -11.0953 -11.0953 -3.2726 -3.2726 -3.2213 -3.2213 -2.9645 -2.9645 -2.8536 -2.8536 -2.8267 -2.8267 -1.2564 -1.2564 0.3572 0.3572 0.7696 0.7696 1.0992 1.0992 1.5057 1.5057 1.6254 1.6254 5.8164 5.8164 9.0223 9.0223 9.7061 9.7061 10.9463 10.9463 k = 0.2143-0.3083-0.1897 ( 2594 PWs) bands (ev): -11.6118 -11.6118 -11.0923 -11.0923 -3.2713 -3.2713 -3.2173 -3.2173 -2.9611 -2.9611 -2.8533 -2.8533 -2.8250 -2.8250 -1.2482 -1.2482 0.2930 0.2930 0.7119 0.7119 1.0743 1.0743 1.4991 1.4991 1.6123 1.6123 5.8594 5.8594 9.0373 9.0373 9.7505 9.7505 10.9746 10.9746 k = 0.2245-0.3230-0.1987 ( 2597 PWs) bands (ev): -11.5948 -11.5948 -11.0894 -11.0894 -3.2702 -3.2702 -3.2134 -3.2134 -2.9581 -2.9581 -2.8526 -2.8526 -2.8232 -2.8232 -1.2406 -1.2406 0.2307 0.2307 0.6550 0.6550 1.0493 1.0493 1.4921 1.4921 1.5985 1.5985 5.8978 5.8978 9.0444 9.0444 9.8078 9.8078 11.0021 11.0021 k = 0.2347-0.3377-0.2077 ( 2599 PWs) bands (ev): -11.5774 -11.5774 -11.0866 -11.0866 -3.2691 -3.2691 -3.2094 -3.2094 -2.9555 -2.9555 -2.8516 -2.8516 -2.8213 -2.8213 -1.2339 -1.2339 0.1706 0.1706 0.5995 0.5995 1.0245 1.0245 1.4847 1.4847 1.5838 1.5838 5.9316 5.9316 9.0466 9.0466 9.8741 9.8741 11.0286 11.0286 k = 0.2449-0.3523-0.2168 ( 2602 PWs) bands (ev): -11.5596 -11.5596 -11.0840 -11.0840 -3.2680 -3.2680 -3.2056 -3.2056 -2.9534 -2.9534 -2.8502 -2.8502 -2.8193 -2.8193 -1.2283 -1.2283 0.1128 0.1128 0.5457 0.5457 0.9998 0.9998 1.4769 1.4769 1.5684 1.5684 5.9605 5.9605 9.0464 9.0464 9.9460 9.9460 11.0539 11.0539 k = 0.2551-0.3670-0.2258 ( 2600 PWs) bands (ev): -11.5416 -11.5416 -11.0815 -11.0815 -3.2671 -3.2671 -3.2018 -3.2018 -2.9517 -2.9517 -2.8483 -2.8483 -2.8173 -2.8173 -1.2241 -1.2241 0.0573 0.0573 0.4944 0.4944 0.9753 0.9753 1.4687 1.4687 1.5524 1.5524 5.9847 5.9847 9.0458 9.0458 10.0206 10.0206 11.0779 11.0779 k = 0.2653-0.3817-0.2348 ( 2596 PWs) bands (ev): -11.5232 -11.5232 -11.0792 -11.0792 -3.2661 -3.2661 -3.1980 -3.1980 -2.9505 -2.9505 -2.8461 -2.8461 -2.8151 -2.8151 -1.2214 -1.2214 0.0042 0.0042 0.4459 0.4459 0.9512 0.9512 1.4599 1.4599 1.5359 1.5359 6.0040 6.0040 9.0458 9.0458 10.0954 10.0954 11.1006 11.1006 k = 0.2755-0.3964-0.2438 ( 2597 PWs) bands (ev): -11.5047 -11.5047 -11.0771 -11.0771 -3.2653 -3.2653 -3.1945 -3.1945 -2.9497 -2.9497 -2.8436 -2.8436 -2.8129 -2.8129 -1.2203 -1.2203 -0.0466 -0.0466 0.4008 0.4008 0.9274 0.9274 1.4502 1.4502 1.5192 1.5192 6.0189 6.0189 9.0470 9.0470 10.1688 10.1688 11.1218 11.1218 k = 0.2857-0.4111-0.2529 ( 2599 PWs) bands (ev): -11.4860 -11.4860 -11.0753 -11.0753 -3.2646 -3.2646 -3.1910 -3.1910 -2.9495 -2.9495 -2.8408 -2.8408 -2.8106 -2.8106 -1.2210 -1.2210 -0.0952 -0.0952 0.3598 0.3598 0.9040 0.9040 1.4392 1.4392 1.5028 1.5028 6.0295 6.0295 9.0497 9.0497 10.2390 10.2390 11.1415 11.1415 k = 0.2959-0.4257-0.2619 ( 2601 PWs) bands (ev): -11.4672 -11.4672 -11.0737 -11.0737 -3.2640 -3.2640 -3.1877 -3.1877 -2.9496 -2.9496 -2.8378 -2.8378 -2.8081 -2.8081 -1.2237 -1.2237 -0.1419 -0.1419 0.3232 0.3232 0.8812 0.8812 1.4266 1.4266 1.4873 1.4873 6.0362 6.0362 9.0538 9.0538 10.3047 10.3047 11.1597 11.1597 k = 0.3061-0.4404-0.2709 ( 2602 PWs) bands (ev): -11.4484 -11.4484 -11.0725 -11.0725 -3.2634 -3.2634 -3.1846 -3.1846 -2.9500 -2.9500 -2.8347 -2.8347 -2.8055 -2.8055 -1.2281 -1.2281 -0.1868 -0.1868 0.2915 0.2915 0.8590 0.8590 1.4116 1.4116 1.4732 1.4732 6.0393 6.0393 9.0591 9.0591 10.3649 10.3649 11.1764 11.1764 k = 0.3163-0.4551-0.2800 ( 2599 PWs) bands (ev): -11.4296 -11.4296 -11.0716 -11.0716 -3.2630 -3.2630 -3.1817 -3.1817 -2.9508 -2.9508 -2.8316 -2.8316 -2.8027 -2.8027 -1.2344 -1.2344 -0.2301 -0.2301 0.2652 0.2652 0.8375 0.8375 1.3941 1.3941 1.4608 1.4608 6.0393 6.0393 9.0654 9.0654 10.4185 10.4185 11.1917 11.1917 k = 0.3265-0.4698-0.2890 ( 2597 PWs) bands (ev): -11.4109 -11.4109 -11.0711 -11.0711 -3.2626 -3.2626 -3.1790 -3.1790 -2.9517 -2.9517 -2.8286 -2.8286 -2.7997 -2.7997 -1.2423 -1.2423 -0.2721 -0.2721 0.2443 0.2443 0.8167 0.8167 1.3742 1.3742 1.4502 1.4502 6.0366 6.0366 9.0724 9.0724 10.4650 10.4650 11.2055 11.2055 k = 0.3367-0.4845-0.2980 ( 2596 PWs) bands (ev): -11.3922 -11.3922 -11.0711 -11.0711 -3.2624 -3.2624 -3.1765 -3.1765 -2.9528 -2.9528 -2.8258 -2.8258 -2.7965 -2.7965 -1.2517 -1.2517 -0.3129 -0.3129 0.2289 0.2289 0.7967 0.7967 1.3523 1.3523 1.4410 1.4410 6.0317 6.0317 9.0796 9.0796 10.5040 10.5040 11.2179 11.2179 k = 0.3469-0.4991-0.3071 ( 2595 PWs) bands (ev): -11.3738 -11.3738 -11.0714 -11.0714 -3.2622 -3.2622 -3.1743 -3.1743 -2.9540 -2.9540 -2.8231 -2.8231 -2.7931 -2.7931 -1.2623 -1.2623 -0.3523 -0.3523 0.2189 0.2189 0.7776 0.7776 1.3289 1.3289 1.4329 1.4329 6.0250 6.0250 9.0869 9.0869 10.5355 10.5355 11.2290 11.2290 k = 0.3571-0.5138-0.3161 ( 2594 PWs) bands (ev): -11.3556 -11.3556 -11.0723 -11.0723 -3.2622 -3.2622 -3.1724 -3.1724 -2.9552 -2.9552 -2.8207 -2.8207 -2.7896 -2.7896 -1.2738 -1.2738 -0.3905 -0.3905 0.2139 0.2139 0.7594 0.7594 1.3043 1.3043 1.4256 1.4256 6.0169 6.0169 9.0940 9.0940 10.5596 10.5596 11.2389 11.2389 k = 0.3673-0.5285-0.3251 ( 2599 PWs) bands (ev): -11.3377 -11.3377 -11.0737 -11.0737 -3.2622 -3.2622 -3.1707 -3.1707 -2.9565 -2.9565 -2.8186 -2.8186 -2.7859 -2.7859 -1.2859 -1.2859 -0.4272 -0.4272 0.2136 0.2136 0.7423 0.7423 1.2788 1.2788 1.4190 1.4190 6.0077 6.0077 9.1006 9.1006 10.5771 10.5771 11.2477 11.2477 k = 0.3776-0.5432-0.3342 ( 2603 PWs) bands (ev): -11.3201 -11.3201 -11.0756 -11.0756 -3.2624 -3.2624 -3.1693 -3.1693 -2.9577 -2.9577 -2.8167 -2.8167 -2.7822 -2.7822 -1.2984 -1.2984 -0.4624 -0.4624 0.2174 0.2174 0.7262 0.7262 1.2528 1.2528 1.4130 1.4130 5.9979 5.9979 9.1066 9.1066 10.5885 10.5885 11.2553 11.2553 k = 0.3878-0.5579-0.3432 ( 2603 PWs) bands (ev): -11.3029 -11.3029 -11.0781 -11.0781 -3.2625 -3.2625 -3.1681 -3.1681 -2.9589 -2.9589 -2.8150 -2.8150 -2.7785 -2.7785 -1.3109 -1.3109 -0.4957 -0.4957 0.2247 0.2247 0.7112 0.7112 1.2264 1.2264 1.4075 1.4075 5.9877 5.9877 9.1118 9.1118 10.5949 10.5949 11.2620 11.2620 k = 0.3980-0.5725-0.3522 ( 2603 PWs) bands (ev): -11.2861 -11.2861 -11.0811 -11.0811 -3.2628 -3.2628 -3.1672 -3.1672 -2.9599 -2.9599 -2.8135 -2.8135 -2.7748 -2.7748 -1.3231 -1.3231 -0.5270 -0.5270 0.2349 0.2349 0.6975 0.6975 1.2001 1.2001 1.4026 1.4026 5.9775 5.9775 9.1164 9.1164 10.5972 10.5972 11.2678 11.2678 k = 0.4082-0.5872-0.3613 ( 2602 PWs) bands (ev): -11.2698 -11.2698 -11.0848 -11.0848 -3.2631 -3.2631 -3.1665 -3.1665 -2.9608 -2.9608 -2.8123 -2.8123 -2.7713 -2.7713 -1.3348 -1.3348 -0.5561 -0.5561 0.2475 0.2475 0.6849 0.6849 1.1740 1.1740 1.3981 1.3981 5.9676 5.9676 9.1202 9.1202 10.5964 10.5964 11.2727 11.2727 k = 0.4184-0.6019-0.3703 ( 2602 PWs) bands (ev): -11.2540 -11.2540 -11.0891 -11.0891 -3.2634 -3.2634 -3.1660 -3.1660 -2.9616 -2.9616 -2.8112 -2.8112 -2.7680 -2.7680 -1.3458 -1.3458 -0.5827 -0.5827 0.2616 0.2616 0.6736 0.6736 1.1486 1.1486 1.3940 1.3940 5.9581 5.9581 9.1232 9.1232 10.5933 10.5933 11.2769 11.2769 k = 0.4286-0.6166-0.3793 ( 2598 PWs) bands (ev): -11.2387 -11.2387 -11.0941 -11.0941 -3.2637 -3.2637 -3.1656 -3.1656 -2.9623 -2.9623 -2.8102 -2.8102 -2.7649 -2.7649 -1.3560 -1.3560 -0.6066 -0.6066 0.2766 0.2766 0.6637 0.6637 1.1242 1.1242 1.3905 1.3905 5.9492 5.9492 9.1257 9.1257 10.5888 10.5888 11.2805 11.2805 k = 0.4388-0.6313-0.3884 ( 2595 PWs) bands (ev): -11.2241 -11.2241 -11.0998 -11.0998 -3.2641 -3.2641 -3.1653 -3.1653 -2.9628 -2.9628 -2.8094 -2.8094 -2.7620 -2.7620 -1.3650 -1.3650 -0.6277 -0.6277 0.2917 0.2917 0.6551 0.6551 1.1014 1.1014 1.3874 1.3874 5.9412 5.9412 9.1275 9.1275 10.5835 10.5835 11.2834 11.2834 k = 0.4490-0.6459-0.3974 ( 2592 PWs) bands (ev): -11.2100 -11.2100 -11.1061 -11.1061 -3.2644 -3.2644 -3.1652 -3.1652 -2.9633 -2.9633 -2.8087 -2.8087 -2.7596 -2.7596 -1.3729 -1.3729 -0.6459 -0.6459 0.3063 0.3063 0.6479 0.6479 1.0806 1.0806 1.3847 1.3847 5.9342 5.9342 9.1288 9.1288 10.5782 10.5782 11.2858 11.2858 k = 0.4592-0.6606-0.4064 ( 2594 PWs) bands (ev): -11.1967 -11.1967 -11.1131 -11.1131 -3.2647 -3.2647 -3.1651 -3.1651 -2.9636 -2.9636 -2.8082 -2.8082 -2.7576 -2.7576 -1.3794 -1.3794 -0.6609 -0.6609 0.3195 0.3195 0.6420 0.6420 1.0624 1.0624 1.3826 1.3826 5.9283 5.9283 9.1298 9.1298 10.5732 10.5732 11.2877 11.2877 k = 0.4694-0.6753-0.4154 ( 2590 PWs) bands (ev): -11.1840 -11.1840 -11.1207 -11.1207 -3.2649 -3.2649 -3.1651 -3.1651 -2.9639 -2.9639 -2.8077 -2.8077 -2.7559 -2.7559 -1.3846 -1.3846 -0.6728 -0.6728 0.3308 0.3308 0.6375 0.6375 1.0474 1.0474 1.3809 1.3809 5.9236 5.9236 9.1304 9.1304 10.5690 10.5690 11.2892 11.2892 k = 0.4796-0.6900-0.4245 ( 2590 PWs) bands (ev): -11.1722 -11.1722 -11.1290 -11.1290 -3.2651 -3.2651 -3.1651 -3.1651 -2.9640 -2.9640 -2.8074 -2.8074 -2.7547 -2.7547 -1.3883 -1.3883 -0.6813 -0.6813 0.3393 0.3393 0.6343 0.6343 1.0361 1.0361 1.3797 1.3797 5.9202 5.9202 9.1308 9.1308 10.5657 10.5657 11.2902 11.2902 k = 0.4898-0.7047-0.4335 ( 2581 PWs) bands (ev): -11.1616 -11.1616 -11.1374 -11.1374 -3.2652 -3.2652 -3.1651 -3.1651 -2.9641 -2.9641 -2.8072 -2.8072 -2.7540 -2.7540 -1.3906 -1.3906 -0.6864 -0.6864 0.3447 0.3447 0.6324 0.6324 1.0292 1.0292 1.3790 1.3790 5.9182 5.9182 9.1310 9.1310 10.5637 10.5637 11.2908 11.2908 k = 0.5000-0.7194-0.4425 ( 2584 PWs) bands (ev): -11.1554 -11.1554 -11.1429 -11.1429 -3.2653 -3.2653 -3.1651 -3.1651 -2.9642 -2.9642 -2.8072 -2.8072 -2.7537 -2.7537 -1.3913 -1.3913 -0.6881 -0.6881 0.3465 0.3465 0.6318 0.6318 1.0268 1.0268 1.3787 1.3787 5.9175 5.9175 9.1311 9.1311 10.5631 10.5631 11.2910 11.2910 k = 0.5000-0.7194-0.4425 ( 2584 PWs) bands (ev): -11.1554 -11.1554 -11.1429 -11.1429 -3.2653 -3.2653 -3.1651 -3.1651 -2.9642 -2.9642 -2.8072 -2.8072 -2.7537 -2.7537 -1.3913 -1.3913 -0.6881 -0.6881 0.3465 0.3465 0.6318 0.6318 1.0268 1.0268 1.3787 1.3787 5.9175 5.9175 9.1311 9.1311 10.5631 10.5631 11.2910 11.2910 k = 0.5000-0.7090-0.4594 ( 2584 PWs) bands (ev): -11.1553 -11.1553 -11.1428 -11.1428 -3.2651 -3.2651 -3.1651 -3.1651 -2.9640 -2.9640 -2.8072 -2.8072 -2.7538 -2.7538 -1.3912 -1.3912 -0.6871 -0.6871 0.3458 0.3458 0.6274 0.6274 1.0292 1.0292 1.3776 1.3776 5.9191 5.9191 9.1349 9.1349 10.5626 10.5626 11.2805 11.2805 k = 0.5000-0.6986-0.4762 ( 2586 PWs) bands (ev): -11.1550 -11.1550 -11.1424 -11.1424 -3.2647 -3.2647 -3.1650 -3.1650 -2.9635 -2.9635 -2.8074 -2.8074 -2.7542 -2.7542 -1.3908 -1.3908 -0.6843 -0.6843 0.3434 0.3434 0.6148 0.6148 1.0360 1.0360 1.3744 1.3744 5.9240 5.9240 9.1464 9.1464 10.5613 10.5613 11.2589 11.2589 k = 0.5000-0.6883-0.4931 ( 2584 PWs) bands (ev): -11.1544 -11.1544 -11.1417 -11.1417 -3.2640 -3.2640 -3.1650 -3.1650 -2.9626 -2.9626 -2.8076 -2.8076 -2.7548 -2.7548 -1.3901 -1.3901 -0.6795 -0.6795 0.3394 0.3394 0.5948 0.5948 1.0464 1.0464 1.3690 1.3690 5.9319 5.9319 9.1654 9.1654 10.5591 10.5591 11.2320 11.2320 k = 0.5000-0.6779-0.5099 ( 2594 PWs) bands (ev): -11.1536 -11.1536 -11.1409 -11.1409 -3.2631 -3.2631 -3.1649 -3.1649 -2.9615 -2.9615 -2.8079 -2.8079 -2.7557 -2.7557 -1.3892 -1.3892 -0.6728 -0.6728 0.3338 0.3338 0.5685 0.5685 1.0594 1.0594 1.3618 1.3618 5.9428 5.9428 9.1916 9.1916 10.5562 10.5562 11.2003 11.2003 k = 0.5000-0.6675-0.5268 ( 2598 PWs) bands (ev): -11.1526 -11.1526 -11.1398 -11.1398 -3.2619 -3.2619 -3.1648 -3.1648 -2.9600 -2.9600 -2.8083 -2.8083 -2.7567 -2.7567 -1.3881 -1.3881 -0.6643 -0.6643 0.3264 0.3264 0.5372 0.5372 1.0742 1.0742 1.3529 1.3529 5.9563 5.9563 9.2247 9.2247 10.5528 10.5528 11.1640 11.1640 k = 0.5000-0.6572-0.5436 ( 2594 PWs) bands (ev): -11.1513 -11.1513 -11.1384 -11.1384 -3.2604 -3.2604 -3.1647 -3.1647 -2.9582 -2.9582 -2.8087 -2.8087 -2.7579 -2.7579 -1.3867 -1.3867 -0.6540 -0.6540 0.3170 0.3170 0.5019 0.5019 1.0898 1.0898 1.3427 1.3427 5.9721 5.9721 9.2641 9.2641 10.5491 10.5491 11.1234 11.1234 k = 0.5000-0.6468-0.5604 ( 2594 PWs) bands (ev): -11.1499 -11.1499 -11.1369 -11.1369 -3.2587 -3.2587 -3.1646 -3.1646 -2.9560 -2.9560 -2.8092 -2.8092 -2.7593 -2.7593 -1.3852 -1.3852 -0.6419 -0.6419 0.3056 0.3056 0.4635 0.4635 1.1058 1.1058 1.3315 1.3315 5.9897 5.9897 9.3091 9.3091 10.5454 10.5454 11.0788 11.0788 k = 0.5000-0.6365-0.5773 ( 2594 PWs) bands (ev): -11.1483 -11.1483 -11.1351 -11.1351 -3.2568 -3.2568 -3.1645 -3.1645 -2.9536 -2.9536 -2.8098 -2.8098 -2.7610 -2.7610 -1.3836 -1.3836 -0.6280 -0.6280 0.2920 0.2920 0.4228 0.4228 1.1218 1.1218 1.3197 1.3197 6.0088 6.0088 9.3590 9.3590 10.5421 10.5421 11.0309 11.0309 k = 0.5000-0.6261-0.5941 ( 2594 PWs) bands (ev): -11.1465 -11.1465 -11.1332 -11.1332 -3.2547 -3.2547 -3.1644 -3.1644 -2.9509 -2.9509 -2.8104 -2.8104 -2.7628 -2.7628 -1.3819 -1.3819 -0.6125 -0.6125 0.2759 0.2759 0.3805 0.3805 1.1375 1.1375 1.3076 1.3076 6.0289 6.0289 9.4128 9.4128 10.5399 10.5399 10.9803 10.9803 k = 0.5000-0.6157-0.6110 ( 2596 PWs) bands (ev): -11.1445 -11.1445 -11.1311 -11.1311 -3.2524 -3.2524 -3.1643 -3.1643 -2.9479 -2.9479 -2.8111 -2.8111 -2.7647 -2.7647 -1.3802 -1.3802 -0.5953 -0.5953 0.2570 0.2570 0.3376 0.3376 1.1527 1.1527 1.2957 1.2957 6.0496 6.0496 9.4693 9.4693 10.5394 10.5394 10.9277 10.9277 k = 0.5000-0.6054-0.6278 ( 2592 PWs) bands (ev): -11.1424 -11.1424 -11.1290 -11.1290 -3.2499 -3.2499 -3.1643 -3.1643 -2.9446 -2.9446 -2.8118 -2.8118 -2.7668 -2.7668 -1.3785 -1.3785 -0.5767 -0.5767 0.2349 0.2349 0.2951 0.2951 1.1673 1.1673 1.2844 1.2844 6.0702 6.0702 9.5270 9.5270 10.5416 10.5416 10.8738 10.8738 k = 0.5000-0.5950-0.6446 ( 2598 PWs) bands (ev): -11.1402 -11.1402 -11.1267 -11.1267 -3.2473 -3.2473 -3.1643 -3.1643 -2.9412 -2.9412 -2.8125 -2.8125 -2.7690 -2.7690 -1.3770 -1.3770 -0.5566 -0.5566 0.2085 0.2085 0.2544 0.2544 1.1811 1.1811 1.2741 1.2741 6.0905 6.0905 9.5841 9.5841 10.5477 10.5477 10.8193 10.8193 k = 0.5000-0.5847-0.6615 ( 2602 PWs) bands (ev): -11.1378 -11.1378 -11.1243 -11.1243 -3.2446 -3.2446 -3.1643 -3.1643 -2.9376 -2.9376 -2.8133 -2.8133 -2.7714 -2.7714 -1.3756 -1.3756 -0.5353 -0.5353 0.1765 0.1765 0.2175 0.2175 1.1939 1.1939 1.2651 1.2651 6.1099 6.1099 9.6386 9.6386 10.5588 10.5588 10.7650 10.7650 k = 0.5000-0.5743-0.6783 ( 2602 PWs) bands (ev): -11.1354 -11.1354 -11.1219 -11.1219 -3.2418 -3.2418 -3.1645 -3.1645 -2.9338 -2.9338 -2.8141 -2.8141 -2.7738 -2.7738 -1.3746 -1.3746 -0.5127 -0.5127 0.1395 0.1395 0.1844 0.1844 1.2053 1.2053 1.2582 1.2582 6.1280 6.1280 9.6884 9.6884 10.5759 10.5759 10.7121 10.7121 k = 0.5000-0.5639-0.6952 ( 2602 PWs) bands (ev): -11.1328 -11.1328 -11.1195 -11.1195 -3.2389 -3.2389 -3.1647 -3.1647 -2.9298 -2.9298 -2.8148 -2.8148 -2.7762 -2.7762 -1.3740 -1.3740 -0.4892 -0.4892 0.1002 0.1002 0.1532 0.1532 1.2146 1.2146 1.2543 1.2543 6.1444 6.1444 9.7315 9.7315 10.5957 10.5957 10.6657 10.6657 k = 0.5000-0.5536-0.7120 ( 2600 PWs) bands (ev): -11.1303 -11.1303 -11.1171 -11.1171 -3.2359 -3.2359 -3.1649 -3.1649 -2.9258 -2.9258 -2.8155 -2.8155 -2.7787 -2.7787 -1.3738 -1.3738 -0.4650 -0.4650 0.0609 0.0609 0.1222 0.1222 1.2204 1.2204 1.2546 1.2546 6.1590 6.1590 9.7660 9.7660 10.5859 10.5859 10.6595 10.6595 k = 0.5000-0.5432-0.7289 ( 2604 PWs) bands (ev): -11.1277 -11.1277 -11.1147 -11.1147 -3.2330 -3.2330 -3.1653 -3.1653 -2.9218 -2.9218 -2.8163 -2.8163 -2.7812 -2.7812 -1.3744 -1.3744 -0.4404 -0.4404 0.0230 0.0230 0.0913 0.0913 1.2226 1.2226 1.2596 1.2596 6.1713 6.1713 9.7912 9.7912 10.5419 10.5419 10.6987 10.6987 k = 0.5000-0.5329-0.7457 ( 2596 PWs) bands (ev): -11.1250 -11.1250 -11.1125 -11.1125 -3.2299 -3.2299 -3.1658 -3.1658 -2.9178 -2.9178 -2.8170 -2.8170 -2.7837 -2.7837 -1.3756 -1.3756 -0.4159 -0.4159 -0.0129 -0.0129 0.0607 0.0607 1.2229 1.2229 1.2674 1.2674 6.1813 6.1813 9.8069 9.8069 10.4940 10.4940 10.7523 10.7523 k = 0.5000-0.5225-0.7625 ( 2598 PWs) bands (ev): -11.1224 -11.1224 -11.1104 -11.1104 -3.2269 -3.2269 -3.1664 -3.1664 -2.9138 -2.9138 -2.8176 -2.8176 -2.7861 -2.7861 -1.3777 -1.3777 -0.3921 -0.3921 -0.0462 -0.0462 0.0311 0.0311 1.2230 1.2230 1.2762 1.2762 6.1887 6.1887 9.8138 9.8138 10.4467 10.4467 10.8143 10.8143 k = 0.5000-0.5121-0.7794 ( 2596 PWs) bands (ev): -11.1199 -11.1199 -11.1084 -11.1084 -3.2239 -3.2239 -3.1670 -3.1670 -2.9100 -2.9100 -2.8182 -2.8182 -2.7885 -2.7885 -1.3807 -1.3807 -0.3701 -0.3701 -0.0764 -0.0764 0.0037 0.0037 1.2237 1.2237 1.2853 1.2853 6.1935 6.1935 9.8131 9.8131 10.4012 10.4012 10.8817 10.8817 k = 0.5000-0.5018-0.7962 ( 2596 PWs) bands (ev): -11.1174 -11.1174 -11.1067 -11.1067 -3.2210 -3.2210 -3.1678 -3.1678 -2.9064 -2.9064 -2.8188 -2.8188 -2.7908 -2.7908 -1.3847 -1.3847 -0.3515 -0.3515 -0.1032 -0.1032 -0.0196 -0.0196 1.2253 1.2253 1.2942 1.2942 6.1958 6.1958 9.8061 9.8061 10.3575 10.3575 10.9514 10.9514 k = 0.5000-0.4914-0.8131 ( 2588 PWs) bands (ev): -11.1150 -11.1150 -11.1051 -11.1051 -3.2181 -3.2181 -3.1687 -3.1687 -2.9030 -2.9030 -2.8192 -2.8192 -2.7929 -2.7929 -1.3898 -1.3898 -0.3381 -0.3381 -0.1264 -0.1264 -0.0366 -0.0366 1.2276 1.2276 1.3029 1.3029 6.1955 6.1955 9.7942 9.7942 10.3161 10.3161 11.0207 11.0207 k = 0.5000-0.4810-0.8299 ( 2586 PWs) bands (ev): -11.1127 -11.1127 -11.1039 -11.1039 -3.2154 -3.2154 -3.1697 -3.1697 -2.8999 -2.8999 -2.8195 -2.8195 -2.7950 -2.7950 -1.3959 -1.3959 -0.3323 -0.3323 -0.1458 -0.1458 -0.0448 -0.0448 1.2307 1.2307 1.3113 1.3113 6.1928 6.1928 9.7785 9.7785 10.2768 10.2768 11.0863 11.0863 k = 0.5000-0.4707-0.8467 ( 2586 PWs) bands (ev): -11.1105 -11.1105 -11.1030 -11.1030 -3.2129 -3.2129 -3.1707 -3.1707 -2.8972 -2.8972 -2.8198 -2.8198 -2.7969 -2.7969 -1.4030 -1.4030 -0.3355 -0.3355 -0.1611 -0.1611 -0.0426 -0.0426 1.2344 1.2344 1.3192 1.3192 6.1877 6.1877 9.7600 9.7600 10.2397 10.2397 11.1454 11.1454 k = 0.5000-0.4603-0.8636 ( 2590 PWs) bands (ev): -11.1086 -11.1086 -11.1025 -11.1025 -3.2106 -3.2106 -3.1718 -3.1718 -2.8950 -2.8950 -2.8198 -2.8198 -2.7987 -2.7987 -1.4110 -1.4110 -0.3470 -0.3470 -0.1723 -0.1723 -0.0304 -0.0304 1.2386 1.2386 1.3267 1.3267 6.1806 6.1806 9.7396 9.7396 10.2049 10.2049 11.1950 11.1950 k = 0.5000-0.4500-0.8804 ( 2588 PWs) bands (ev): -11.1068 -11.1068 -11.1023 -11.1023 -3.2086 -3.2086 -3.1728 -3.1728 -2.8932 -2.8932 -2.8197 -2.8197 -2.8004 -2.8004 -1.4199 -1.4199 -0.3648 -0.3648 -0.1792 -0.1792 -0.0100 -0.0100 1.2432 1.2432 1.3338 1.3338 6.1716 6.1716 9.7179 9.7179 10.1722 10.1722 11.2327 11.2327 k = 0.5000-0.4396-0.8973 ( 2590 PWs) bands (ev): -11.1052 -11.1052 -11.1026 -11.1026 -3.2070 -3.2070 -3.1737 -3.1737 -2.8919 -2.8919 -2.8194 -2.8194 -2.8019 -2.8019 -1.4295 -1.4295 -0.3867 -0.3867 -0.1820 -0.1820 0.0165 0.0165 1.2480 1.2480 1.3404 1.3404 6.1609 6.1609 9.6957 9.6957 10.1416 10.1416 11.2571 11.2571 k = 0.5000-0.4292-0.9141 ( 2594 PWs) bands (ev): -11.1040 -11.1040 -11.1031 -11.1031 -3.2058 -3.2058 -3.1745 -3.1745 -2.8911 -2.8911 -2.8189 -2.8189 -2.8034 -2.8034 -1.4396 -1.4396 -0.4105 -0.4105 -0.1807 -0.1807 0.0472 0.0472 1.2528 1.2528 1.3466 1.3466 6.1488 6.1488 9.6734 9.6734 10.1131 10.1131 11.2680 11.2680 k = 0.5000-0.4189-0.9310 ( 2590 PWs) bands (ev): -11.1047 -11.1047 -11.1026 -11.1026 -3.2052 -3.2052 -3.1749 -3.1749 -2.8908 -2.8908 -2.8183 -2.8183 -2.8046 -2.8046 -1.4500 -1.4500 -0.4349 -0.4349 -0.1756 -0.1756 0.0809 0.0809 1.2576 1.2576 1.3523 1.3523 6.1356 6.1356 9.6515 9.6515 10.0866 10.0866 11.2666 11.2666 k = 0.5000-0.4085-0.9478 ( 2588 PWs) bands (ev): -11.1064 -11.1064 -11.1018 -11.1018 -3.2052 -3.2052 -3.1751 -3.1751 -2.8910 -2.8910 -2.8175 -2.8175 -2.8057 -2.8057 -1.4605 -1.4605 -0.4587 -0.4587 -0.1668 -0.1668 0.1167 0.1167 1.2622 1.2622 1.3576 1.3576 6.1216 6.1216 9.6303 9.6303 10.0620 10.0620 11.2549 11.2549 k = 0.5000-0.3982-0.9646 ( 2596 PWs) bands (ev): -11.1087 -11.1087 -11.1013 -11.1013 -3.2058 -3.2058 -3.1750 -3.1750 -2.8917 -2.8917 -2.8168 -2.8168 -2.8067 -2.8067 -1.4708 -1.4708 -0.4813 -0.4813 -0.1546 -0.1546 0.1542 0.1542 1.2665 1.2665 1.3625 1.3625 6.1070 6.1070 9.6104 9.6104 10.0392 10.0392 11.2354 11.2354 k = 0.5000-0.3878-0.9815 ( 2596 PWs) bands (ev): -11.1116 -11.1116 -11.1010 -11.1010 -3.2068 -3.2068 -3.1747 -3.1747 -2.8926 -2.8926 -2.8163 -2.8163 -2.8072 -2.8072 -1.4808 -1.4808 -0.5021 -0.5021 -0.1393 -0.1393 0.1928 0.1928 1.2703 1.2703 1.3669 1.3669 6.0921 6.0921 9.5919 9.5919 10.0181 10.0181 11.2102 11.2102 k = 0.8108-0.2904-0.7887 ( 2596 PWs) bands (ev): -11.1116 -11.1116 -11.1010 -11.1010 -3.2068 -3.2068 -3.1747 -3.1747 -2.8926 -2.8926 -2.8163 -2.8163 -2.8072 -2.8072 -1.4808 -1.4808 -0.5021 -0.5021 -0.1393 -0.1393 0.1928 0.1928 1.2703 1.2703 1.3669 1.3669 6.0921 6.0921 9.5919 9.5919 10.0181 10.0181 11.2102 11.2102 k = 0.8048-0.2818-0.7717 ( 2592 PWs) bands (ev): -11.1151 -11.1151 -11.1011 -11.1011 -3.2084 -3.2084 -3.1741 -3.1741 -2.8939 -2.8939 -2.8164 -2.8164 -2.8072 -2.8072 -1.4904 -1.4904 -0.5209 -0.5209 -0.1207 -0.1207 0.2327 0.2327 1.2736 1.2736 1.3709 1.3709 6.0771 6.0771 9.5750 9.5750 9.9986 9.9986 11.1808 11.1808 k = 0.7988-0.2732-0.7546 ( 2596 PWs) bands (ev): -11.1192 -11.1192 -11.1016 -11.1016 -3.2103 -3.2103 -3.1735 -3.1735 -2.8955 -2.8955 -2.8172 -2.8172 -2.8065 -2.8065 -1.4992 -1.4992 -0.5370 -0.5370 -0.0995 -0.0995 0.2733 0.2733 1.2762 1.2762 1.3746 1.3746 6.0622 6.0622 9.5602 9.5602 9.9807 9.9807 11.1491 11.1491 k = 0.7928-0.2646-0.7376 ( 2600 PWs) bands (ev): -11.1240 -11.1240 -11.1024 -11.1024 -3.2125 -3.2125 -3.1728 -3.1728 -2.8972 -2.8972 -2.8185 -2.8185 -2.8053 -2.8053 -1.5071 -1.5071 -0.5503 -0.5503 -0.0758 -0.0758 0.3144 0.3144 1.2780 1.2780 1.3778 1.3778 6.0478 6.0478 9.5476 9.5476 9.9643 9.9643 11.1162 11.1162 k = 0.7869-0.2560-0.7206 ( 2600 PWs) bands (ev): -11.1295 -11.1295 -11.1036 -11.1036 -3.2148 -3.2148 -3.1723 -3.1723 -2.8991 -2.8991 -2.8203 -2.8203 -2.8039 -2.8039 -1.5139 -1.5139 -0.5605 -0.5605 -0.0499 -0.0499 0.3557 0.3557 1.2790 1.2790 1.3808 1.3808 6.0341 6.0341 9.5376 9.5376 9.9495 9.9495 11.0829 11.0829 k = 0.7809-0.2474-0.7036 ( 2594 PWs) bands (ev): -11.1356 -11.1356 -11.1051 -11.1051 -3.2172 -3.2172 -3.1718 -3.1718 -2.9010 -2.9010 -2.8222 -2.8222 -2.8024 -2.8024 -1.5194 -1.5194 -0.5674 -0.5674 -0.0221 -0.0221 0.3972 0.3972 1.2791 1.2791 1.3835 1.3835 6.0213 6.0213 9.5302 9.5302 9.9361 9.9361 11.0498 11.0498 k = 0.7749-0.2388-0.6866 ( 2594 PWs) bands (ev): -11.1423 -11.1423 -11.1071 -11.1071 -3.2197 -3.2197 -3.1716 -3.1716 -2.9029 -2.9029 -2.8245 -2.8245 -2.8008 -2.8008 -1.5236 -1.5236 -0.5709 -0.5709 0.0075 0.0075 0.4387 0.4387 1.2782 1.2782 1.3859 1.3859 6.0095 6.0095 9.5255 9.5255 9.9241 9.9241 11.0174 11.0174 k = 0.7689-0.2302-0.6695 ( 2594 PWs) bands (ev): -11.1498 -11.1498 -11.1094 -11.1094 -3.2222 -3.2222 -3.1715 -3.1715 -2.9049 -2.9049 -2.8269 -2.8269 -2.7993 -2.7993 -1.5263 -1.5263 -0.5709 -0.5709 0.0384 0.0384 0.4801 0.4801 1.2762 1.2762 1.3882 1.3882 5.9989 5.9989 9.5238 9.5238 9.9135 9.9135 10.9858 10.9858 k = 0.7630-0.2216-0.6525 ( 2588 PWs) bands (ev): -11.1579 -11.1579 -11.1121 -11.1121 -3.2247 -3.2247 -3.1716 -3.1716 -2.9068 -2.9068 -2.8295 -2.8295 -2.7979 -2.7979 -1.5275 -1.5275 -0.5673 -0.5673 0.0706 0.0706 0.5213 0.5213 1.2732 1.2732 1.3903 1.3903 5.9897 5.9897 9.5250 9.5250 9.9043 9.9043 10.9553 10.9553 k = 0.7570-0.2130-0.6355 ( 2586 PWs) bands (ev): -11.1666 -11.1666 -11.1153 -11.1153 -3.2271 -3.2271 -3.1720 -3.1720 -2.9086 -2.9086 -2.8323 -2.8323 -2.7966 -2.7966 -1.5270 -1.5270 -0.5600 -0.5600 0.1037 0.1037 0.5623 0.5623 1.2691 1.2691 1.3925 1.3925 5.9819 5.9819 9.5292 9.5292 9.8964 9.8964 10.9257 10.9257 k = 0.7510-0.2044-0.6185 ( 2592 PWs) bands (ev): -11.1760 -11.1760 -11.1188 -11.1188 -3.2295 -3.2295 -3.1727 -3.1727 -2.9104 -2.9104 -2.8352 -2.8352 -2.7955 -2.7955 -1.5248 -1.5248 -0.5492 -0.5492 0.1376 0.1376 0.6028 0.6028 1.2639 1.2639 1.3947 1.3947 5.9756 5.9756 9.5363 9.5363 9.8898 9.8898 10.8971 10.8971 k = 0.7450-0.1958-0.6015 ( 2596 PWs) bands (ev): -11.1860 -11.1860 -11.1227 -11.1227 -3.2319 -3.2319 -3.1737 -3.1737 -2.9120 -2.9120 -2.8382 -2.8382 -2.7946 -2.7946 -1.5210 -1.5210 -0.5346 -0.5346 0.1721 0.1721 0.6428 0.6428 1.2577 1.2577 1.3970 1.3970 5.9708 5.9708 9.5463 9.5463 9.8844 9.8844 10.8692 10.8692 k = 0.7391-0.1872-0.5844 ( 2598 PWs) bands (ev): -11.1966 -11.1966 -11.1270 -11.1270 -3.2341 -3.2341 -3.1749 -3.1749 -2.9135 -2.9135 -2.8413 -2.8413 -2.7939 -2.7939 -1.5153 -1.5153 -0.5164 -0.5164 0.2069 0.2069 0.6822 0.6822 1.2503 1.2503 1.3996 1.3996 5.9677 5.9677 9.5590 9.5590 9.8804 9.8804 10.8416 10.8416 k = 0.7331-0.1786-0.5674 ( 2594 PWs) bands (ev): -11.2078 -11.2078 -11.1316 -11.1316 -3.2362 -3.2362 -3.1763 -3.1763 -2.9149 -2.9149 -2.8443 -2.8443 -2.7933 -2.7933 -1.5079 -1.5079 -0.4947 -0.4947 0.2418 0.2418 0.7210 0.7210 1.2420 1.2420 1.4025 1.4025 5.9661 5.9661 9.5743 9.5743 9.8775 9.8775 10.8141 10.8141 k = 0.7271-0.1700-0.5504 ( 2596 PWs) bands (ev): -11.2195 -11.2195 -11.1366 -11.1366 -3.2382 -3.2382 -3.1780 -3.1780 -2.9162 -2.9162 -2.8474 -2.8474 -2.7931 -2.7931 -1.4988 -1.4988 -0.4694 -0.4694 0.2768 0.2768 0.7589 0.7589 1.2326 1.2326 1.4058 1.4058 5.9661 5.9661 9.5920 9.5920 9.8760 9.8760 10.7860 10.7860 k = 0.7211-0.1614-0.5334 ( 2598 PWs) bands (ev): -11.2318 -11.2318 -11.1420 -11.1420 -3.2402 -3.2402 -3.1798 -3.1798 -2.9173 -2.9173 -2.8504 -2.8504 -2.7930 -2.7930 -1.4878 -1.4878 -0.4407 -0.4407 0.3115 0.3115 0.7960 0.7960 1.2224 1.2224 1.4096 1.4096 5.9676 5.9676 9.6115 9.6115 9.8757 9.8757 10.7571 10.7571 k = 0.7151-0.1528-0.5163 ( 2604 PWs) bands (ev): -11.2445 -11.2445 -11.1477 -11.1477 -3.2421 -3.2421 -3.1819 -3.1819 -2.9183 -2.9183 -2.8534 -2.8534 -2.7932 -2.7932 -1.4751 -1.4751 -0.4087 -0.4087 0.3459 0.3459 0.8320 0.8320 1.2115 1.2115 1.4140 1.4140 5.9706 5.9706 9.6325 9.6325 9.8766 9.8766 10.7268 10.7268 k = 0.7092-0.1442-0.4993 ( 2598 PWs) bands (ev): -11.2577 -11.2577 -11.1536 -11.1536 -3.2440 -3.2440 -3.1841 -3.1841 -2.9193 -2.9193 -2.8562 -2.8562 -2.7936 -2.7936 -1.4607 -1.4607 -0.3735 -0.3735 0.3799 0.3799 0.8669 0.8669 1.1999 1.1999 1.4190 1.4190 5.9749 5.9749 9.6542 9.6542 9.8788 9.8788 10.6951 10.6951 k = 0.7032-0.1356-0.4823 ( 2600 PWs) bands (ev): -11.2712 -11.2712 -11.1599 -11.1599 -3.2458 -3.2458 -3.1865 -3.1865 -2.9202 -2.9202 -2.8588 -2.8588 -2.7942 -2.7942 -1.4446 -1.4446 -0.3353 -0.3353 0.4133 0.4133 0.9004 0.9004 1.1880 1.1880 1.4248 1.4248 5.9805 5.9805 9.6758 9.6758 9.8824 9.8824 10.6621 10.6621 k = 0.6972-0.1270-0.4653 ( 2600 PWs) bands (ev): -11.2851 -11.2851 -11.1665 -11.1665 -3.2476 -3.2476 -3.1890 -3.1890 -2.9212 -2.9212 -2.8612 -2.8612 -2.7950 -2.7950 -1.4269 -1.4269 -0.2941 -0.2941 0.4461 0.4461 0.9321 0.9321 1.1761 1.1761 1.4313 1.4313 5.9871 5.9871 9.6961 9.6961 9.8872 9.8872 10.6283 10.6283 k = 0.6912-0.1184-0.4483 ( 2600 PWs) bands (ev): -11.2993 -11.2993 -11.1732 -11.1732 -3.2494 -3.2494 -3.1916 -3.1916 -2.9222 -2.9222 -2.8634 -2.8634 -2.7960 -2.7960 -1.4077 -1.4077 -0.2502 -0.2502 0.4783 0.4783 0.9616 0.9616 1.1649 1.1649 1.4386 1.4386 5.9946 5.9946 9.7136 9.7136 9.8933 9.8933 10.5951 10.5951 k = 0.6853-0.1098-0.4312 ( 2598 PWs) bands (ev): -11.3138 -11.3138 -11.1802 -11.1802 -3.2512 -3.2512 -3.1942 -3.1942 -2.9233 -2.9233 -2.8652 -2.8652 -2.7972 -2.7972 -1.3871 -1.3871 -0.2038 -0.2038 0.5097 0.5097 0.9879 0.9879 1.1552 1.1552 1.4468 1.4468 6.0029 6.0029 9.7266 9.7266 9.9006 9.9006 10.5641 10.5641 k = 0.6793-0.1012-0.4142 ( 2592 PWs) bands (ev): -11.3284 -11.3284 -11.1874 -11.1874 -3.2530 -3.2530 -3.1968 -3.1968 -2.9247 -2.9247 -2.8666 -2.8666 -2.7984 -2.7984 -1.3652 -1.3652 -0.1550 -0.1550 0.5404 0.5404 1.0094 1.0094 1.1490 1.1490 1.4557 1.4557 6.0116 6.0116 9.7329 9.7329 9.9090 9.9090 10.5376 10.5376 k = 0.6733-0.0926-0.3972 ( 2600 PWs) bands (ev): -11.3433 -11.3433 -11.1947 -11.1947 -3.2548 -3.2548 -3.1995 -3.1995 -2.9263 -2.9263 -2.8677 -2.8677 -2.7999 -2.7999 -1.3420 -1.3420 -0.1042 -0.1042 0.5705 0.5705 1.0237 1.0237 1.1486 1.1486 1.4653 1.4653 6.0207 6.0207 9.7302 9.7302 9.9184 9.9184 10.5181 10.5181 k = 0.6673-0.0840-0.3802 ( 2600 PWs) bands (ev): -11.3582 -11.3582 -11.2022 -11.2022 -3.2567 -3.2567 -3.2022 -3.2022 -2.9281 -2.9281 -2.8684 -2.8684 -2.8015 -2.8015 -1.3179 -1.3179 -0.0516 -0.0516 0.6000 0.6000 1.0290 1.0290 1.1561 1.1561 1.4757 1.4757 6.0298 6.0298 9.7167 9.7167 9.9289 9.9289 10.5078 10.5078 k = 0.6614-0.0754-0.3632 ( 2606 PWs) bands (ev): -11.3732 -11.3732 -11.2098 -11.2098 -3.2586 -3.2586 -3.2048 -3.2048 -2.9302 -2.9302 -2.8687 -2.8687 -2.8032 -2.8032 -1.2928 -1.2928 0.0026 0.0026 0.6289 0.6289 1.0262 1.0262 1.1707 1.1707 1.4866 1.4866 6.0387 6.0387 9.6909 9.6909 9.9408 9.9408 10.5077 10.5077 k = 0.6554-0.0669-0.3461 ( 2608 PWs) bands (ev): -11.3882 -11.3882 -11.2174 -11.2174 -3.2604 -3.2604 -3.2074 -3.2074 -2.9325 -2.9325 -2.8686 -2.8686 -2.8050 -2.8050 -1.2670 -1.2670 0.0579 0.0579 0.6575 0.6575 1.0183 1.0183 1.1896 1.1896 1.4981 1.4981 6.0471 6.0471 9.6528 9.6528 9.9545 9.9545 10.5179 10.5179 k = 0.6494-0.0583-0.3291 ( 2604 PWs) bands (ev): -11.4031 -11.4031 -11.2251 -11.2251 -3.2623 -3.2623 -3.2099 -3.2099 -2.9351 -2.9351 -2.8681 -2.8681 -2.8067 -2.8067 -1.2406 -1.2406 0.1141 0.1141 0.6857 0.6857 1.0078 1.0078 1.2107 1.2107 1.5100 1.5100 6.0549 6.0549 9.6036 9.6036 9.9700 9.9700 10.5371 10.5371 k = 0.6434-0.0497-0.3121 ( 2602 PWs) bands (ev): -11.4179 -11.4179 -11.2328 -11.2328 -3.2642 -3.2642 -3.2123 -3.2123 -2.9379 -2.9379 -2.8674 -2.8674 -2.8085 -2.8085 -1.2138 -1.2138 0.1705 0.1705 0.7138 0.7138 0.9963 0.9963 1.2326 1.2326 1.5222 1.5222 6.0617 6.0617 9.5447 9.5447 9.9877 9.9877 10.5634 10.5634 k = 0.6375-0.0411-0.2951 ( 2602 PWs) bands (ev): -11.4326 -11.4326 -11.2405 -11.2405 -3.2660 -3.2660 -3.2147 -3.2147 -2.9408 -2.9408 -2.8663 -2.8663 -2.8103 -2.8103 -1.1868 -1.1868 0.2268 0.2268 0.7418 0.7418 0.9850 0.9850 1.2546 1.2546 1.5345 1.5345 6.0673 6.0673 9.4781 9.4781 10.0077 10.0077 10.5946 10.5946 k = 0.6315-0.0325-0.2781 ( 2602 PWs) bands (ev): -11.4470 -11.4470 -11.2481 -11.2481 -3.2679 -3.2679 -3.2171 -3.2171 -2.9439 -2.9439 -2.8651 -2.8651 -2.8121 -2.8121 -1.1598 -1.1598 0.2821 0.2821 0.7699 0.7699 0.9747 0.9747 1.2764 1.2764 1.5469 1.5469 6.0716 6.0716 9.4055 9.4055 10.0300 10.0300 10.6288 10.6288 k = 0.6255-0.0239-0.2610 ( 2600 PWs) bands (ev): -11.4612 -11.4612 -11.2557 -11.2557 -3.2697 -3.2697 -3.2193 -3.2193 -2.9471 -2.9471 -2.8637 -2.8637 -2.8139 -2.8139 -1.1330 -1.1330 0.3357 0.3357 0.7982 0.7982 0.9664 0.9664 1.2978 1.2978 1.5592 1.5592 6.0742 6.0742 9.3283 9.3283 10.0547 10.0547 10.6641 10.6641 k = 0.6195-0.0153-0.2440 ( 2606 PWs) bands (ev): -11.4751 -11.4751 -11.2631 -11.2631 -3.2715 -3.2715 -3.2215 -3.2215 -2.9504 -2.9504 -2.8623 -2.8623 -2.8156 -2.8156 -1.1065 -1.1065 0.3867 0.3867 0.8267 0.8267 0.9608 0.9608 1.3186 1.3186 1.5712 1.5712 6.0752 6.0752 9.2478 9.2478 10.0819 10.0819 10.6987 10.6987 k = 0.6135-0.0067-0.2270 ( 2610 PWs) bands (ev): -11.4887 -11.4887 -11.2704 -11.2704 -3.2732 -3.2732 -3.2237 -3.2237 -2.9536 -2.9536 -2.8607 -2.8607 -2.8173 -2.8173 -1.0805 -1.0805 0.4337 0.4337 0.8556 0.8556 0.9591 0.9591 1.3389 1.3389 1.5829 1.5829 6.0743 6.0743 9.1650 9.1650 10.1115 10.1115 10.7311 10.7311 k = 0.6076 0.0019-0.2100 ( 2616 PWs) bands (ev): -11.5018 -11.5018 -11.2775 -11.2775 -3.2749 -3.2749 -3.2257 -3.2257 -2.9569 -2.9569 -2.8591 -2.8591 -2.8189 -2.8189 -1.0552 -1.0552 0.4755 0.4755 0.8849 0.8849 0.9623 0.9623 1.3587 1.3587 1.5940 1.5940 6.0714 6.0714 9.0808 9.0808 10.1436 10.1436 10.7602 10.7602 k = 0.6016 0.0105-0.1930 ( 2618 PWs) bands (ev): -11.5145 -11.5145 -11.2844 -11.2844 -3.2766 -3.2766 -3.2277 -3.2277 -2.9601 -2.9601 -2.8575 -2.8575 -2.8204 -2.8204 -1.0308 -1.0308 0.5108 0.5108 0.9145 0.9145 0.9713 0.9713 1.3781 1.3781 1.6046 1.6046 6.0667 6.0667 8.9960 8.9960 10.1780 10.1780 10.7849 10.7849 k = 0.5956 0.0191-0.1759 ( 2618 PWs) bands (ev): -11.5267 -11.5267 -11.2911 -11.2911 -3.2781 -3.2781 -3.2296 -3.2296 -2.9633 -2.9633 -2.8558 -2.8558 -2.8218 -2.8218 -1.0073 -1.0073 0.5388 0.5388 0.9444 0.9444 0.9870 0.9870 1.3972 1.3972 1.6145 1.6145 6.0601 6.0601 8.9113 8.9113 10.2147 10.2147 10.8045 10.8045 k = 0.5896 0.0277-0.1589 ( 2618 PWs) bands (ev): -11.5384 -11.5384 -11.2975 -11.2975 -3.2796 -3.2796 -3.2314 -3.2314 -2.9663 -2.9663 -2.8542 -2.8542 -2.8231 -2.8231 -0.9849 -0.9849 0.5593 0.5593 0.9744 0.9744 1.0091 1.0091 1.4161 1.4161 1.6236 1.6236 6.0517 6.0517 8.8274 8.8274 10.2534 10.2534 10.8188 10.8188 k = 0.5837 0.0363-0.1419 ( 2616 PWs) bands (ev): -11.5495 -11.5495 -11.3036 -11.3036 -3.2810 -3.2810 -3.2331 -3.2331 -2.9693 -2.9693 -2.8526 -2.8526 -2.8243 -2.8243 -0.9637 -0.9637 0.5728 0.5728 1.0041 1.0041 1.0370 1.0370 1.4349 1.4349 1.6318 1.6318 6.0417 6.0417 8.7450 8.7450 10.2938 10.2938 10.8277 10.8277 k = 0.5777 0.0449-0.1249 ( 2620 PWs) bands (ev): -11.5600 -11.5600 -11.3094 -11.3094 -3.2823 -3.2823 -3.2347 -3.2347 -2.9721 -2.9721 -2.8510 -2.8510 -2.8254 -2.8254 -0.9438 -0.9438 0.5804 0.5804 1.0334 1.0334 1.0690 1.0690 1.4537 1.4537 1.6392 1.6392 6.0303 6.0303 8.6646 8.6646 10.3355 10.3355 10.8317 10.8317 k = 0.5717 0.0535-0.1078 ( 2618 PWs) bands (ev): -11.5699 -11.5699 -11.3149 -11.3149 -3.2836 -3.2836 -3.2362 -3.2362 -2.9747 -2.9747 -2.8496 -2.8496 -2.8264 -2.8264 -0.9253 -0.9253 0.5836 0.5836 1.0624 1.0624 1.1031 1.1031 1.4726 1.4726 1.6456 1.6456 6.0177 6.0177 8.5870 8.5870 10.3781 10.3781 10.8314 10.8314 k = 0.5657 0.0621-0.0908 ( 2624 PWs) bands (ev): -11.5791 -11.5791 -11.3200 -11.3200 -3.2848 -3.2848 -3.2377 -3.2377 -2.9772 -2.9772 -2.8482 -2.8482 -2.8273 -2.8273 -0.9082 -0.9082 0.5835 0.5835 1.0907 1.0907 1.1378 1.1378 1.4916 1.4916 1.6511 1.6511 6.0042 6.0042 8.5126 8.5126 10.4209 10.4209 10.8278 10.8278 k = 0.5598 0.0707-0.0738 ( 2622 PWs) bands (ev): -11.5876 -11.5876 -11.3248 -11.3248 -3.2859 -3.2859 -3.2390 -3.2390 -2.9795 -2.9795 -2.8470 -2.8470 -2.8281 -2.8281 -0.8925 -0.8925 0.5813 0.5813 1.1182 1.1182 1.1715 1.1715 1.5108 1.5108 1.6558 1.6558 5.9902 5.9902 8.4422 8.4422 10.4634 10.4634 10.8216 10.8216 k = 0.5538 0.0793-0.0568 ( 2620 PWs) bands (ev): -11.5954 -11.5954 -11.3291 -11.3291 -3.2869 -3.2869 -3.2402 -3.2402 -2.9816 -2.9816 -2.8458 -2.8458 -2.8288 -2.8288 -0.8784 -0.8784 0.5777 0.5777 1.1444 1.1444 1.2035 1.2035 1.5299 1.5299 1.6597 1.6597 5.9761 5.9761 8.3764 8.3764 10.5046 10.5046 10.8140 10.8140 k = 0.5478 0.0879-0.0398 ( 2618 PWs) bands (ev): -11.6024 -11.6024 -11.3331 -11.3331 -3.2878 -3.2878 -3.2412 -3.2412 -2.9835 -2.9835 -2.8448 -2.8448 -2.8294 -2.8294 -0.8657 -0.8657 0.5735 0.5735 1.1689 1.1689 1.2329 1.2329 1.5485 1.5485 1.6630 1.6630 5.9621 5.9621 8.3156 8.3156 10.5438 10.5438 10.8059 10.8059 k = 0.5418 0.0965-0.0227 ( 2612 PWs) bands (ev): -11.6086 -11.6086 -11.3366 -11.3366 -3.2886 -3.2886 -3.2422 -3.2422 -2.9852 -2.9852 -2.8439 -2.8439 -2.8298 -2.8298 -0.8545 -0.8545 0.5689 0.5689 1.1913 1.1913 1.2596 1.2596 1.5661 1.5661 1.6661 1.6661 5.9487 5.9487 8.2604 8.2604 10.5799 10.5799 10.7982 10.7982 k = 0.5359 0.1051-0.0057 ( 2614 PWs) bands (ev): -11.6141 -11.6141 -11.3397 -11.3397 -3.2893 -3.2893 -3.2431 -3.2431 -2.9867 -2.9867 -2.8431 -2.8431 -2.8302 -2.8302 -0.8449 -0.8449 0.5644 0.5644 1.2112 1.2112 1.2832 1.2832 1.5817 1.5817 1.6692 1.6692 5.9362 5.9362 8.2115 8.2115 10.6118 10.6118 10.7919 10.7919 k = 0.5299 0.1137 0.0113 ( 2612 PWs) bands (ev): -11.6187 -11.6187 -11.3423 -11.3423 -3.2899 -3.2899 -3.2438 -3.2438 -2.9879 -2.9879 -2.8425 -2.8425 -2.8305 -2.8305 -0.8367 -0.8367 0.5603 0.5603 1.2283 1.2283 1.3037 1.3037 1.5947 1.5947 1.6728 1.6728 5.9250 5.9250 8.1692 8.1692 10.6383 10.6383 10.7880 10.7880 k = 0.5239 0.1223 0.0283 ( 2612 PWs) bands (ev): -11.6226 -11.6226 -11.3445 -11.3445 -3.2904 -3.2904 -3.2444 -3.2444 -2.9889 -2.9889 -2.8420 -2.8420 -2.8307 -2.8307 -0.8301 -0.8301 0.5567 0.5567 1.2424 1.2424 1.3209 1.3209 1.6045 1.6045 1.6770 1.6770 5.9153 5.9153 8.1339 8.1339 10.6584 10.6584 10.7870 10.7870 k = 0.5179 0.1309 0.0453 ( 2616 PWs) bands (ev): -11.6255 -11.6255 -11.3462 -11.3462 -3.2908 -3.2908 -3.2448 -3.2448 -2.9897 -2.9897 -2.8416 -2.8416 -2.8309 -2.8309 -0.8249 -0.8249 0.5538 0.5538 1.2534 1.2534 1.3348 1.3348 1.6110 1.6110 1.6816 1.6816 5.9075 5.9075 8.1061 8.1061 10.6720 10.6720 10.7887 10.7887 k = 0.5120 0.1395 0.0624 ( 2616 PWs) bands (ev): -11.6277 -11.6277 -11.3474 -11.3474 -3.2911 -3.2911 -3.2452 -3.2452 -2.9903 -2.9903 -2.8414 -2.8414 -2.8310 -2.8310 -0.8212 -0.8212 0.5516 0.5516 1.2612 1.2612 1.3450 1.3450 1.6148 1.6148 1.6858 1.6858 5.9018 5.9018 8.0860 8.0860 10.6800 10.6800 10.7920 10.7920 k = 0.5060 0.1481 0.0794 ( 2616 PWs) bands (ev): -11.6290 -11.6290 -11.3481 -11.3481 -3.2913 -3.2913 -3.2454 -3.2454 -2.9907 -2.9907 -2.8412 -2.8412 -2.8310 -2.8310 -0.8190 -0.8190 0.5503 0.5503 1.2659 1.2659 1.3512 1.3512 1.6167 1.6167 1.6887 1.6887 5.8983 5.8983 8.0739 8.0739 10.6839 10.6839 10.7950 10.7950 k = 0.5000 0.1567 0.0964 ( 2616 PWs) bands (ev): -11.6294 -11.6294 -11.3484 -11.3484 -3.2914 -3.2914 -3.2454 -3.2454 -2.9908 -2.9908 -2.8411 -2.8411 -2.8310 -2.8310 -0.8183 -0.8183 0.5499 0.5499 1.2674 1.2674 1.3533 1.3533 1.6172 1.6172 1.6898 1.6898 5.8971 5.8971 8.0698 8.0698 10.6850 10.6850 10.7962 10.7962 k = 0.5000 0.1567 0.0964 ( 2616 PWs) bands (ev): -11.6294 -11.6294 -11.3484 -11.3484 -3.2914 -3.2914 -3.2454 -3.2454 -2.9908 -2.9908 -2.8411 -2.8411 -2.8310 -2.8310 -0.8183 -0.8183 0.5499 0.5499 1.2674 1.2674 1.3533 1.3533 1.6172 1.6172 1.6898 1.6898 5.8971 5.8971 8.0698 8.0698 10.6850 10.6850 10.7962 10.7962 k = 0.4815 0.1509 0.0928 ( 2616 PWs) bands (ev): -11.6304 -11.6304 -11.3472 -11.3472 -3.2914 -3.2914 -3.2455 -3.2455 -2.9909 -2.9909 -2.8412 -2.8412 -2.8311 -2.8311 -0.8215 -0.8215 0.5546 0.5546 1.2678 1.2678 1.3536 1.3536 1.6170 1.6170 1.6896 1.6896 5.8938 5.8938 8.0702 8.0702 10.6842 10.6842 10.7953 10.7953 k = 0.4630 0.1451 0.0893 ( 2622 PWs) bands (ev): -11.6335 -11.6335 -11.3438 -11.3438 -3.2914 -3.2914 -3.2457 -3.2457 -2.9911 -2.9911 -2.8412 -2.8412 -2.8313 -2.8313 -0.8309 -0.8309 0.5685 0.5685 1.2687 1.2687 1.3544 1.3544 1.6163 1.6163 1.6888 1.6888 5.8839 5.8839 8.0712 8.0712 10.6820 10.6820 10.7929 10.7929 k = 0.4444 0.1393 0.0857 ( 2622 PWs) bands (ev): -11.6384 -11.6384 -11.3383 -11.3383 -3.2914 -3.2914 -3.2461 -3.2461 -2.9916 -2.9916 -2.8413 -2.8413 -2.8315 -2.8315 -0.8460 -0.8460 0.5912 0.5912 1.2702 1.2702 1.3558 1.3558 1.6150 1.6150 1.6876 1.6876 5.8676 5.8676 8.0729 8.0729 10.6782 10.6782 10.7890 10.7890 k = 0.4259 0.1335 0.0821 ( 2616 PWs) bands (ev): -11.6450 -11.6450 -11.3309 -11.3309 -3.2914 -3.2914 -3.2465 -3.2465 -2.9922 -2.9922 -2.8412 -2.8412 -2.8318 -2.8318 -0.8661 -0.8661 0.6219 0.6219 1.2724 1.2724 1.3577 1.3577 1.6133 1.6133 1.6860 1.6860 5.8452 5.8452 8.0752 8.0752 10.6730 10.6730 10.7835 10.7835 k = 0.4074 0.1277 0.0785 ( 2622 PWs) bands (ev): -11.6528 -11.6528 -11.3221 -11.3221 -3.2915 -3.2915 -3.2472 -3.2472 -2.9930 -2.9930 -2.8413 -2.8413 -2.8323 -2.8323 -0.8905 -0.8905 0.6598 0.6598 1.2752 1.2752 1.3602 1.3602 1.6112 1.6112 1.6838 1.6838 5.8169 5.8169 8.0779 8.0779 10.6665 10.6665 10.7767 10.7767 k = 0.3889 0.1219 0.0750 ( 2619 PWs) bands (ev): -11.6616 -11.6616 -11.3121 -11.3121 -3.2916 -3.2916 -3.2479 -3.2479 -2.9939 -2.9939 -2.8413 -2.8413 -2.8328 -2.8328 -0.9182 -0.9182 0.7037 0.7037 1.2785 1.2785 1.3632 1.3632 1.6085 1.6085 1.6812 1.6812 5.7832 5.7832 8.0809 8.0809 10.6588 10.6588 10.7686 10.7686 k = 0.3704 0.1161 0.0714 ( 2613 PWs) bands (ev): -11.6712 -11.6712 -11.3011 -11.3011 -3.2916 -3.2916 -3.2487 -3.2487 -2.9949 -2.9949 -2.8414 -2.8414 -2.8333 -2.8333 -0.9484 -0.9484 0.7528 0.7528 1.2826 1.2826 1.3667 1.3667 1.6054 1.6054 1.6782 1.6782 5.7445 5.7445 8.0841 8.0841 10.6500 10.6500 10.7594 10.7594 k = 0.3519 0.1103 0.0678 ( 2613 PWs) bands (ev): -11.6812 -11.6812 -11.2895 -11.2895 -3.2917 -3.2917 -3.2497 -3.2497 -2.9961 -2.9961 -2.8414 -2.8414 -2.8340 -2.8340 -0.9803 -0.9803 0.8060 0.8060 1.2872 1.2872 1.3706 1.3706 1.6019 1.6019 1.6747 1.6747 5.7015 5.7015 8.0874 8.0874 10.6403 10.6403 10.7492 10.7492 k = 0.3333 0.1045 0.0643 ( 2604 PWs) bands (ev): -11.6915 -11.6915 -11.2774 -11.2774 -3.2917 -3.2917 -3.2507 -3.2507 -2.9974 -2.9974 -2.8415 -2.8415 -2.8346 -2.8346 -1.0132 -1.0132 0.8625 0.8625 1.2926 1.2926 1.3751 1.3751 1.5980 1.5980 1.6708 1.6708 5.6546 5.6546 8.0906 8.0906 10.6299 10.6299 10.7382 10.7382 k = 0.3148 0.0987 0.0607 ( 2610 PWs) bands (ev): -11.7019 -11.7019 -11.2652 -11.2652 -3.2918 -3.2918 -3.2519 -3.2519 -2.9988 -2.9988 -2.8416 -2.8416 -2.8354 -2.8354 -1.0465 -1.0465 0.9212 0.9212 1.2987 1.2987 1.3800 1.3800 1.5936 1.5936 1.6664 1.6664 5.6044 5.6044 8.0936 8.0936 10.6188 10.6188 10.7266 10.7266 k = 0.2963 0.0929 0.0571 ( 2616 PWs) bands (ev): -11.7123 -11.7123 -11.2529 -11.2529 -3.2920 -3.2920 -3.2532 -3.2532 -3.0004 -3.0004 -2.8416 -2.8416 -2.8361 -2.8361 -1.0796 -1.0796 0.9814 0.9814 1.3056 1.3056 1.3853 1.3853 1.5889 1.5889 1.6617 1.6617 5.5516 5.5516 8.0964 8.0964 10.6073 10.6073 10.7146 10.7146 k = 0.2778 0.0871 0.0536 ( 2622 PWs) bands (ev): -11.7225 -11.7225 -11.2407 -11.2407 -3.2921 -3.2921 -3.2546 -3.2546 -3.0020 -3.0020 -2.8418 -2.8418 -2.8369 -2.8369 -1.1122 -1.1122 1.0421 1.0421 1.3136 1.3136 1.3910 1.3910 1.5839 1.5839 1.6566 1.6566 5.4968 5.4968 8.0989 8.0989 10.5956 10.5956 10.7023 10.7023 k = 0.2593 0.0813 0.0500 ( 2631 PWs) bands (ev): -11.7324 -11.7324 -11.2288 -11.2288 -3.2922 -3.2922 -3.2560 -3.2560 -3.0037 -3.0037 -2.8419 -2.8419 -2.8378 -2.8378 -1.1438 -1.1438 1.1020 1.1020 1.3232 1.3232 1.3970 1.3970 1.5785 1.5785 1.6512 1.6512 5.4406 5.4406 8.1011 8.1011 10.5837 10.5837 10.6899 10.6899 k = 0.2407 0.0754 0.0464 ( 2625 PWs) bands (ev): -11.7419 -11.7419 -11.2172 -11.2172 -3.2923 -3.2923 -3.2574 -3.2574 -3.0054 -3.0054 -2.8419 -2.8419 -2.8385 -2.8385 -1.1742 -1.1742 1.1596 1.1596 1.3351 1.3351 1.4034 1.4034 1.5729 1.5729 1.6455 1.6455 5.3838 5.3838 8.1029 8.1029 10.5719 10.5719 10.6775 10.6775 k = 0.2222 0.0696 0.0428 ( 2625 PWs) bands (ev): -11.7510 -11.7510 -11.2061 -11.2061 -3.2925 -3.2925 -3.2588 -3.2588 -3.0071 -3.0071 -2.8420 -2.8420 -2.8393 -2.8393 -1.2030 -1.2030 1.2124 1.2124 1.3513 1.3513 1.4101 1.4101 1.5671 1.5671 1.6395 1.6395 5.3269 5.3269 8.1043 8.1043 10.5604 10.5604 10.6655 10.6655 k = 0.2037 0.0638 0.0393 ( 2619 PWs) bands (ev): -11.7595 -11.7595 -11.1955 -11.1955 -3.2925 -3.2925 -3.2603 -3.2603 -3.0088 -3.0088 -2.8420 -2.8420 -2.8400 -2.8400 -1.2300 -1.2300 1.2562 1.2562 1.3750 1.3750 1.4169 1.4169 1.5612 1.5612 1.6332 1.6332 5.2707 5.2707 8.1055 8.1055 10.5492 10.5492 10.6538 10.6538 k = 0.1852 0.0580 0.0357 ( 2616 PWs) bands (ev): -11.7675 -11.7675 -11.1856 -11.1856 -3.2926 -3.2926 -3.2617 -3.2617 -3.0104 -3.0104 -2.8420 -2.8420 -2.8407 -2.8407 -1.2551 -1.2551 1.2879 1.2879 1.4086 1.4086 1.4240 1.4240 1.5554 1.5554 1.6268 1.6268 5.2160 5.2160 8.1063 8.1063 10.5385 10.5385 10.6426 10.6426 k = 0.1667 0.0522 0.0321 ( 2610 PWs) bands (ev): -11.7748 -11.7748 -11.1764 -11.1764 -3.2927 -3.2927 -3.2631 -3.2631 -3.0120 -3.0120 -2.8421 -2.8421 -2.8414 -2.8414 -1.2782 -1.2782 1.3090 1.3090 1.4311 1.4311 1.4495 1.4495 1.5501 1.5501 1.6202 1.6202 5.1633 5.1633 8.1068 8.1068 10.5284 10.5284 10.6321 10.6321 k = 0.1481 0.0464 0.0286 ( 2604 PWs) bands (ev): -11.7814 -11.7814 -11.1680 -11.1680 -3.2927 -3.2927 -3.2644 -3.2644 -3.0134 -3.0134 -2.8421 -2.8421 -2.8420 -2.8420 -1.2991 -1.2991 1.3238 1.3238 1.4383 1.4383 1.4912 1.4912 1.5470 1.5470 1.6136 1.6136 5.1135 5.1135 8.1072 8.1072 10.5191 10.5191 10.6224 10.6224 k = 0.1296 0.0406 0.0250 ( 2601 PWs) bands (ev): -11.7874 -11.7874 -11.1605 -11.1605 -3.2928 -3.2928 -3.2656 -3.2656 -3.0148 -3.0148 -2.8425 -2.8425 -2.8421 -2.8421 -1.3177 -1.3177 1.3352 1.3352 1.4454 1.4454 1.5196 1.5196 1.5564 1.5564 1.6070 1.6070 5.0673 5.0673 8.1073 8.1073 10.5106 10.5106 10.6136 10.6136 k = 0.1111 0.0348 0.0214 ( 2601 PWs) bands (ev): -11.7926 -11.7926 -11.1538 -11.1538 -3.2929 -3.2929 -3.2668 -3.2668 -3.0160 -3.0160 -2.8430 -2.8430 -2.8422 -2.8422 -1.3339 -1.3339 1.3446 1.3446 1.4523 1.4523 1.5226 1.5226 1.5882 1.5882 1.6005 1.6005 5.0254 5.0254 8.1073 8.1073 10.5031 10.5031 10.6057 10.6057 k = 0.0926 0.0290 0.0179 ( 2601 PWs) bands (ev): -11.7971 -11.7971 -11.1481 -11.1481 -3.2929 -3.2929 -3.2678 -3.2678 -3.0171 -3.0171 -2.8434 -2.8434 -2.8422 -2.8422 -1.3477 -1.3477 1.3525 1.3525 1.4588 1.4588 1.5191 1.5191 1.5944 1.5944 1.6227 1.6227 4.9885 4.9885 8.1072 8.1072 10.4966 10.4966 10.5990 10.5990 k = 0.0741 0.0232 0.0143 ( 2602 PWs) bands (ev): -11.8007 -11.8007 -11.1434 -11.1434 -3.2930 -3.2930 -3.2686 -3.2686 -3.0181 -3.0181 -2.8438 -2.8438 -2.8423 -2.8423 -1.3591 -1.3591 1.3592 1.3592 1.4647 1.4647 1.5148 1.5148 1.5888 1.5888 1.6530 1.6530 4.9573 4.9573 8.1071 8.1071 10.4912 10.4912 10.5933 10.5933 k = 0.0556 0.0174 0.0107 ( 2602 PWs) bands (ev): -11.8036 -11.8036 -11.1397 -11.1397 -3.2930 -3.2930 -3.2693 -3.2693 -3.0188 -3.0188 -2.8441 -2.8441 -2.8423 -2.8423 -1.3680 -1.3680 1.3646 1.3646 1.4699 1.4699 1.5109 1.5109 1.5839 1.5839 1.6777 1.6777 4.9323 4.9323 8.1070 8.1070 10.4870 10.4870 10.5889 10.5889 k = 0.0370 0.0116 0.0071 ( 2602 PWs) bands (ev): -11.8057 -11.8057 -11.1370 -11.1370 -3.2931 -3.2931 -3.2698 -3.2698 -3.0193 -3.0193 -2.8443 -2.8443 -2.8423 -2.8423 -1.3744 -1.3744 1.3687 1.3687 1.4739 1.4739 1.5078 1.5078 1.5800 1.5800 1.6957 1.6957 4.9141 4.9141 8.1069 8.1069 10.4839 10.4839 10.5857 10.5857 k = 0.0185 0.0058 0.0036 ( 2596 PWs) bands (ev): -11.8069 -11.8069 -11.1354 -11.1354 -3.2931 -3.2931 -3.2701 -3.2701 -3.0196 -3.0196 -2.8444 -2.8444 -2.8423 -2.8423 -1.3782 -1.3782 1.3712 1.3712 1.4765 1.4765 1.5058 1.5058 1.5776 1.5776 1.7068 1.7068 4.9030 4.9030 8.1068 8.1068 10.4820 10.4820 10.5838 10.5838 k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -11.8073 -11.8073 -11.1349 -11.1349 -3.2931 -3.2931 -3.2702 -3.2702 -3.0198 -3.0198 -2.8444 -2.8444 -2.8423 -2.8423 -1.3794 -1.3794 1.3720 1.3720 1.4774 1.4774 1.5051 1.5051 1.5767 1.5767 1.7105 1.7105 4.8993 4.8993 8.1067 8.1067 10.4814 10.4814 10.5831 10.5831 k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -11.8073 -11.8073 -11.1349 -11.1349 -3.2931 -3.2931 -3.2702 -3.2702 -3.0198 -3.0198 -2.8444 -2.8444 -2.8423 -2.8423 -1.3794 -1.3794 1.3720 1.3720 1.4774 1.4774 1.5051 1.5051 1.5767 1.5767 1.7105 1.7105 4.8993 4.8993 8.1067 8.1067 10.4814 10.4814 10.5831 10.5831 k = 0.0059-0.0085-0.0169 ( 2599 PWs) bands (ev): -11.8068 -11.8068 -11.1348 -11.1348 -3.2930 -3.2930 -3.2701 -3.2701 -3.0196 -3.0196 -2.8444 -2.8444 -2.8424 -2.8424 -1.3791 -1.3791 1.3694 1.3694 1.4706 1.4706 1.5076 1.5076 1.5751 1.5751 1.7111 1.7111 4.9033 4.9033 8.1105 8.1105 10.4784 10.4784 10.5803 10.5803 k = 0.0119-0.0171-0.0338 ( 2603 PWs) bands (ev): -11.8054 -11.8054 -11.1343 -11.1343 -3.2927 -3.2927 -3.2697 -3.2697 -3.0190 -3.0190 -2.8444 -2.8444 -2.8425 -2.8425 -1.3781 -1.3781 1.3611 1.3611 1.4550 1.4550 1.5106 1.5106 1.5707 1.5707 1.7127 1.7127 4.9151 4.9151 8.1217 8.1217 10.4675 10.4675 10.5741 10.5741 k = 0.0178-0.0256-0.0508 ( 2603 PWs) bands (ev): -11.8030 -11.8030 -11.1336 -11.1336 -3.2923 -3.2923 -3.2690 -3.2690 -3.0182 -3.0182 -2.8443 -2.8443 -2.8426 -2.8426 -1.3764 -1.3764 1.3466 1.3466 1.4344 1.4344 1.5102 1.5102 1.5645 1.5645 1.7152 1.7152 4.9346 4.9346 8.1403 8.1403 10.4443 10.4443 10.5701 10.5701 k = 0.0238-0.0342-0.0677 ( 2603 PWs) bands (ev): -11.7996 -11.7996 -11.1326 -11.1326 -3.2917 -3.2917 -3.2681 -3.2681 -3.0169 -3.0169 -2.8444 -2.8444 -2.8426 -2.8426 -1.3741 -1.3741 1.3248 1.3248 1.4103 1.4103 1.5058 1.5058 1.5578 1.5578 1.7180 1.7180 4.9612 4.9612 8.1661 8.1661 10.4067 10.4067 10.5719 10.5719 k = 0.0297-0.0427-0.0846 ( 2597 PWs) bands (ev): -11.7953 -11.7953 -11.1313 -11.1313 -3.2909 -3.2909 -3.2668 -3.2668 -3.0153 -3.0153 -2.8446 -2.8446 -2.8424 -2.8424 -1.3711 -1.3711 1.2955 1.2955 1.3831 1.3831 1.4978 1.4978 1.5510 1.5510 1.7211 1.7211 4.9946 4.9946 8.1987 8.1987 10.3563 10.3563 10.5797 10.5797 k = 0.0356-0.0513-0.1015 ( 2599 PWs) bands (ev): -11.7901 -11.7901 -11.1298 -11.1298 -3.2900 -3.2900 -3.2653 -3.2653 -3.0134 -3.0134 -2.8451 -2.8451 -2.8421 -2.8421 -1.3674 -1.3674 1.2588 1.2588 1.3525 1.3525 1.4873 1.4873 1.5440 1.5440 1.7241 1.7241 5.0341 5.0341 8.2379 8.2379 10.2962 10.2962 10.5921 10.5921 k = 0.0416-0.0598-0.1185 ( 2595 PWs) bands (ev): -11.7840 -11.7840 -11.1280 -11.1280 -3.2889 -3.2889 -3.2636 -3.2636 -3.0111 -3.0111 -2.8457 -2.8457 -2.8415 -2.8415 -1.3631 -1.3631 1.2155 1.2155 1.3180 1.3180 1.4755 1.4755 1.5362 1.5362 1.7272 1.7272 5.0789 5.0789 8.2834 8.2834 10.2293 10.2293 10.6081 10.6081 k = 0.0475-0.0684-0.1354 ( 2589 PWs) bands (ev): -11.7769 -11.7769 -11.1259 -11.1259 -3.2877 -3.2877 -3.2615 -3.2615 -3.0085 -3.0085 -2.8464 -2.8464 -2.8408 -2.8408 -1.3582 -1.3582 1.1666 1.1666 1.2794 1.2794 1.4629 1.4629 1.5272 1.5272 1.7301 1.7301 5.1283 5.1283 8.3346 8.3346 10.1578 10.1578 10.6271 10.6271 k = 0.0535-0.0769-0.1523 ( 2587 PWs) bands (ev): -11.7690 -11.7690 -11.1237 -11.1237 -3.2864 -3.2864 -3.2593 -3.2593 -3.0056 -3.0056 -2.8473 -2.8473 -2.8400 -2.8400 -1.3527 -1.3527 1.1132 1.1132 1.2368 1.2368 1.4498 1.4498 1.5170 1.5170 1.7331 1.7331 5.1816 5.1816 8.3911 8.3911 10.0834 10.0834 10.6485 10.6485 k = 0.0594-0.0855-0.1692 ( 2589 PWs) bands (ev): -11.7602 -11.7602 -11.1212 -11.1212 -3.2851 -3.2851 -3.2568 -3.2568 -3.0025 -3.0025 -2.8482 -2.8482 -2.8391 -2.8391 -1.3466 -1.3466 1.0560 1.0560 1.1903 1.1903 1.4361 1.4361 1.5053 1.5053 1.7361 1.7361 5.2380 5.2380 8.4524 8.4524 10.0078 10.0078 10.6720 10.6720 k = 0.0654-0.0940-0.1861 ( 2587 PWs) bands (ev): -11.7505 -11.7505 -11.1185 -11.1185 -3.2836 -3.2836 -3.2540 -3.2540 -2.9991 -2.9991 -2.8492 -2.8492 -2.8381 -2.8381 -1.3400 -1.3400 0.9959 0.9959 1.1405 1.1405 1.4215 1.4215 1.4922 1.4922 1.7391 1.7391 5.2968 5.2968 8.5181 8.5181 9.9321 9.9321 10.6970 10.6970 k = 0.0713-0.1026-0.2031 ( 2581 PWs) bands (ev): -11.7401 -11.7401 -11.1156 -11.1156 -3.2821 -3.2821 -3.2510 -3.2510 -2.9954 -2.9954 -2.8503 -2.8503 -2.8369 -2.8369 -1.3329 -1.3329 0.9334 0.9334 1.0878 1.0878 1.4061 1.4061 1.4776 1.4776 1.7421 1.7421 5.3572 5.3572 8.5877 8.5877 9.8575 9.8575 10.7233 10.7233 k = 0.0772-0.1111-0.2200 ( 2583 PWs) bands (ev): -11.7288 -11.7288 -11.1125 -11.1125 -3.2806 -3.2806 -3.2479 -3.2479 -2.9915 -2.9915 -2.8515 -2.8515 -2.8357 -2.8357 -1.3254 -1.3254 0.8694 0.8694 1.0325 1.0325 1.3895 1.3895 1.4616 1.4616 1.7453 1.7453 5.4185 5.4185 8.6606 8.6606 9.7849 9.7849 10.7503 10.7503 k = 0.0832-0.1197-0.2369 ( 2583 PWs) bands (ev): -11.7168 -11.7168 -11.1093 -11.1093 -3.2790 -3.2790 -3.2445 -3.2445 -2.9875 -2.9875 -2.8527 -2.8527 -2.8343 -2.8343 -1.3174 -1.3174 0.8042 0.8042 0.9752 0.9752 1.3717 1.3717 1.4443 1.4443 1.7484 1.7484 5.4801 5.4801 8.7363 8.7363 9.7152 9.7152 10.7776 10.7776 k = 0.0891-0.1282-0.2538 ( 2581 PWs) bands (ev): -11.7041 -11.7041 -11.1059 -11.1059 -3.2773 -3.2773 -3.2410 -3.2410 -2.9833 -2.9833 -2.8539 -2.8539 -2.8327 -2.8327 -1.3091 -1.3091 0.7385 0.7385 0.9162 0.9162 1.3527 1.3527 1.4255 1.4255 1.7517 1.7517 5.5413 5.5413 8.8145 8.8145 9.6490 9.6490 10.8048 10.8048 k = 0.0951-0.1368-0.2708 ( 2581 PWs) bands (ev): -11.6906 -11.6906 -11.1025 -11.1025 -3.2757 -3.2757 -3.2374 -3.2374 -2.9789 -2.9789 -2.8551 -2.8551 -2.8311 -2.8311 -1.3006 -1.3006 0.6728 0.6728 0.8559 0.8559 1.3323 1.3323 1.4055 1.4055 1.7549 1.7549 5.6016 5.6016 8.8945 8.8945 9.5870 9.5870 10.8313 10.8313 k = 0.1010-0.1453-0.2877 ( 2579 PWs) bands (ev): -11.6765 -11.6765 -11.0989 -11.0989 -3.2740 -3.2740 -3.2336 -3.2336 -2.9746 -2.9746 -2.8563 -2.8563 -2.8293 -2.8293 -1.2918 -1.2918 0.6074 0.6074 0.7948 0.7948 1.3105 1.3105 1.3842 1.3842 1.7581 1.7581 5.6603 5.6603 8.9760 8.9760 9.5297 9.5297 10.8566 10.8566 k = 0.1069-0.1539-0.3046 ( 2589 PWs) bands (ev): -11.6618 -11.6618 -11.0953 -11.0953 -3.2724 -3.2724 -3.2298 -3.2298 -2.9702 -2.9702 -2.8575 -2.8575 -2.8274 -2.8274 -1.2829 -1.2829 0.5429 0.5429 0.7332 0.7332 1.2873 1.2873 1.3617 1.3617 1.7612 1.7612 5.7171 5.7171 9.0585 9.0585 9.4777 9.4777 10.8803 10.8803 k = 0.1129-0.1624-0.3215 ( 2591 PWs) bands (ev): -11.6466 -11.6466 -11.0917 -11.0917 -3.2707 -3.2707 -3.2258 -3.2258 -2.9657 -2.9657 -2.8587 -2.8587 -2.8254 -2.8254 -1.2741 -1.2741 0.4795 0.4795 0.6713 0.6713 1.2626 1.2626 1.3380 1.3380 1.7642 1.7642 5.7715 5.7715 9.1412 9.1412 9.4316 9.4316 10.9019 10.9019 k = 0.1188-0.1710-0.3384 ( 2597 PWs) bands (ev): -11.6308 -11.6308 -11.0880 -11.0880 -3.2691 -3.2691 -3.2218 -3.2218 -2.9614 -2.9614 -2.8597 -2.8597 -2.8232 -2.8232 -1.2654 -1.2654 0.4178 0.4178 0.6097 0.6097 1.2366 1.2366 1.3133 1.3133 1.7670 1.7670 5.8231 5.8231 9.2229 9.2229 9.3927 9.3927 10.9212 10.9212 k = 0.1248-0.1795-0.3554 ( 2597 PWs) bands (ev): -11.6145 -11.6145 -11.0844 -11.0844 -3.2675 -3.2675 -3.2177 -3.2177 -2.9571 -2.9571 -2.8607 -2.8607 -2.8210 -2.8210 -1.2569 -1.2569 0.3579 0.3579 0.5485 0.5485 1.2091 1.2091 1.2876 1.2876 1.7696 1.7696 5.8715 5.8715 9.2954 9.2954 9.3691 9.3691 10.9378 10.9378 k = 0.1307-0.1881-0.3723 ( 2601 PWs) bands (ev): -11.5977 -11.5977 -11.0807 -11.0807 -3.2659 -3.2659 -3.2136 -3.2136 -2.9529 -2.9529 -2.8615 -2.8615 -2.8186 -2.8186 -1.2488 -1.2488 0.3003 0.3003 0.4881 0.4881 1.1802 1.1802 1.2611 1.2611 1.7717 1.7717 5.9166 5.9166 9.3101 9.3101 9.4091 9.4091 10.9517 10.9517 k = 0.1367-0.1966-0.3892 ( 2601 PWs) bands (ev): -11.5806 -11.5806 -11.0772 -11.0772 -3.2644 -3.2644 -3.2095 -3.2095 -2.9489 -2.9489 -2.8620 -2.8620 -2.8161 -2.8161 -1.2412 -1.2412 0.2452 0.2452 0.4287 0.4287 1.1500 1.1500 1.2338 1.2338 1.7735 1.7735 5.9582 5.9582 9.2929 9.2929 9.4868 9.4868 10.9627 10.9627 k = 0.1426-0.2052-0.4061 ( 2599 PWs) bands (ev): -11.5631 -11.5631 -11.0737 -11.0737 -3.2629 -3.2629 -3.2054 -3.2054 -2.9452 -2.9452 -2.8624 -2.8624 -2.8136 -2.8136 -1.2344 -1.2344 0.1929 0.1929 0.3707 0.3707 1.1183 1.1183 1.2060 1.2060 1.7749 1.7749 5.9960 5.9960 9.2773 9.2773 9.5681 9.5681 10.9709 10.9709 k = 0.1485-0.2137-0.4231 ( 2603 PWs) bands (ev): -11.5453 -11.5453 -11.0703 -11.0703 -3.2615 -3.2615 -3.2014 -3.2014 -2.9416 -2.9416 -2.8626 -2.8626 -2.8110 -2.8110 -1.2284 -1.2284 0.1435 0.1435 0.3143 0.3143 1.0854 1.0854 1.1778 1.1778 1.7756 1.7756 6.0302 6.0302 9.2666 9.2666 9.6494 9.6494 10.9764 10.9764 k = 0.1545-0.2223-0.4400 ( 2608 PWs) bands (ev): -11.5272 -11.5272 -11.0671 -11.0671 -3.2602 -3.2602 -3.1974 -3.1974 -2.9384 -2.9384 -2.8625 -2.8625 -2.8085 -2.8085 -1.2234 -1.2234 0.0972 0.0972 0.2596 0.2596 1.0512 1.0512 1.1493 1.1493 1.7758 1.7758 6.0607 6.0607 9.2613 9.2613 9.7299 9.7299 10.9796 10.9796 k = 0.1604-0.2308-0.4569 ( 2602 PWs) bands (ev): -11.5090 -11.5090 -11.0640 -11.0640 -3.2589 -3.2589 -3.1934 -3.1934 -2.9354 -2.9354 -2.8620 -2.8620 -2.8058 -2.8058 -1.2196 -1.2196 0.0543 0.0543 0.2071 0.2071 1.0158 1.0158 1.1207 1.1207 1.7753 1.7753 6.0876 6.0876 9.2611 9.2611 9.8091 9.8091 10.9807 10.9807 k = 0.1664-0.2394-0.4738 ( 2606 PWs) bands (ev): -11.4906 -11.4906 -11.0611 -11.0611 -3.2576 -3.2576 -3.1897 -3.1897 -2.9327 -2.9327 -2.8613 -2.8613 -2.8033 -2.8033 -1.2170 -1.2170 0.0146 0.0146 0.1569 0.1569 0.9791 0.9791 1.0924 1.0924 1.7741 1.7741 6.1110 6.1110 9.2658 9.2658 9.8866 9.8866 10.9800 10.9800 k = 0.1723-0.2479-0.4907 ( 2606 PWs) bands (ev): -11.4722 -11.4722 -11.0585 -11.0585 -3.2564 -3.2564 -3.1860 -3.1860 -2.9303 -2.9303 -2.8603 -2.8603 -2.8008 -2.8008 -1.2158 -1.2158 -0.0217 -0.0217 0.1092 0.1092 0.9413 0.9413 1.0645 1.0645 1.7720 1.7720 6.1313 6.1313 9.2750 9.2750 9.9622 9.9622 10.9779 10.9779 k = 0.1782-0.2564-0.5077 ( 2602 PWs) bands (ev): -11.4536 -11.4536 -11.0560 -11.0560 -3.2552 -3.2552 -3.1825 -3.1825 -2.9281 -2.9281 -2.8590 -2.8590 -2.7984 -2.7984 -1.2161 -1.2161 -0.0548 -0.0548 0.0643 0.0643 0.9025 0.9025 1.0374 1.0374 1.7692 1.7692 6.1486 6.1486 9.2882 9.2882 10.0355 10.0355 10.9748 10.9748 k = 0.1842-0.2650-0.5246 ( 2600 PWs) bands (ev): -11.4352 -11.4352 -11.0538 -11.0538 -3.2541 -3.2541 -3.1791 -3.1791 -2.9263 -2.9263 -2.8574 -2.8574 -2.7961 -2.7961 -1.2178 -1.2178 -0.0848 -0.0848 0.0223 0.0223 0.8626 0.8626 1.0113 1.0113 1.7654 1.7654 6.1632 6.1632 9.3048 9.3048 10.1061 10.1061 10.9709 10.9709 k = 0.1901-0.2735-0.5415 ( 2600 PWs) bands (ev): -11.4168 -11.4168 -11.0518 -11.0518 -3.2530 -3.2530 -3.1760 -3.1760 -2.9246 -2.9246 -2.8556 -2.8556 -2.7939 -2.7939 -1.2210 -1.2210 -0.1119 -0.1119 -0.0164 -0.0164 0.8217 0.8217 0.9865 0.9865 1.7607 1.7607 6.1753 6.1753 9.3243 9.3243 10.1739 10.1739 10.9666 10.9666 k = 0.1961-0.2821-0.5584 ( 2594 PWs) bands (ev): -11.3985 -11.3985 -11.0502 -11.0502 -3.2519 -3.2519 -3.1731 -3.1731 -2.9231 -2.9231 -2.8535 -2.8535 -2.7919 -2.7919 -1.2255 -1.2255 -0.1366 -0.1366 -0.0517 -0.0517 0.7799 0.7799 0.9633 0.9633 1.7551 1.7551 6.1852 6.1852 9.3462 9.3462 10.2383 10.2383 10.9621 10.9621 k = 0.2020-0.2906-0.5754 ( 2594 PWs) bands (ev): -11.3803 -11.3803 -11.0488 -11.0488 -3.2508 -3.2508 -3.1705 -3.1705 -2.9218 -2.9218 -2.8513 -2.8513 -2.7901 -2.7901 -1.2314 -1.2314 -0.1592 -0.1592 -0.0834 -0.0834 0.7372 0.7372 0.9421 0.9421 1.7485 1.7485 6.1933 6.1933 9.3697 9.3697 10.2990 10.2990 10.9579 10.9579 k = 0.2080-0.2992-0.5923 ( 2600 PWs) bands (ev): -11.3625 -11.3625 -11.0477 -11.0477 -3.2497 -3.2497 -3.1681 -3.1681 -2.9205 -2.9205 -2.8491 -2.8491 -2.7885 -2.7885 -1.2384 -1.2384 -0.1800 -0.1800 -0.1113 -0.1113 0.6937 0.6937 0.9233 0.9233 1.7408 1.7408 6.1997 6.1997 9.3944 9.3944 10.3556 10.3556 10.9543 10.9543 k = 0.2139-0.3077-0.6092 ( 2604 PWs) bands (ev): -11.3449 -11.3449 -11.0470 -11.0470 -3.2485 -3.2485 -3.1660 -3.1660 -2.9193 -2.9193 -2.8467 -2.8467 -2.7872 -2.7872 -1.2464 -1.2464 -0.1993 -0.1993 -0.1356 -0.1356 0.6496 0.6496 0.9071 0.9071 1.7321 1.7321 6.2047 6.2047 9.4197 9.4197 10.4074 10.4074 10.9515 10.9515 k = 0.2198-0.3163-0.6261 ( 2606 PWs) bands (ev): -11.3276 -11.3276 -11.0466 -11.0466 -3.2473 -3.2473 -3.1642 -3.1642 -2.9181 -2.9181 -2.8443 -2.8443 -2.7860 -2.7860 -1.2551 -1.2551 -0.2171 -0.2171 -0.1563 -0.1563 0.6048 0.6048 0.8938 0.8938 1.7224 1.7224 6.2085 6.2085 9.4449 9.4449 10.4541 10.4541 10.9501 10.9501 k = 0.2258-0.3248-0.6430 ( 2608 PWs) bands (ev): -11.3107 -11.3107 -11.0466 -11.0466 -3.2460 -3.2460 -3.1627 -3.1627 -2.9170 -2.9170 -2.8420 -2.8420 -2.7852 -2.7852 -1.2646 -1.2646 -0.2335 -0.2335 -0.1739 -0.1739 0.5594 0.5594 0.8837 0.8837 1.7117 1.7117 6.2113 6.2113 9.4697 9.4697 10.4949 10.4949 10.9505 10.9505 k = 0.2317-0.3334-0.6600 ( 2608 PWs) bands (ev): -11.2942 -11.2942 -11.0469 -11.0469 -3.2445 -3.2445 -3.1615 -3.1615 -2.9157 -2.9157 -2.8396 -2.8396 -2.7846 -2.7846 -1.2744 -1.2744 -0.2483 -0.2483 -0.1887 -0.1887 0.5135 0.5135 0.8770 0.8770 1.7000 1.7000 6.2133 6.2133 9.4935 9.4935 10.5291 10.5291 10.9534 10.9534 k = 0.2377-0.3419-0.6769 ( 2602 PWs) bands (ev): -11.2782 -11.2782 -11.0476 -11.0476 -3.2430 -3.2430 -3.1605 -3.1605 -2.9145 -2.9145 -2.8374 -2.8374 -2.7841 -2.7841 -1.2846 -1.2846 -0.2617 -0.2617 -0.2007 -0.2007 0.4672 0.4672 0.8738 0.8738 1.6872 1.6872 6.2146 6.2146 9.5159 9.5159 10.5561 10.5561 10.9593 10.9593 k = 0.2436-0.3505-0.6938 ( 2600 PWs) bands (ev): -11.2626 -11.2626 -11.0486 -11.0486 -3.2413 -3.2413 -3.1599 -3.1599 -2.9131 -2.9131 -2.8352 -2.8352 -2.7840 -2.7840 -1.2949 -1.2949 -0.2738 -0.2738 -0.2099 -0.2099 0.4206 0.4206 0.8743 0.8743 1.6734 1.6734 6.2153 6.2153 9.5367 9.5367 10.5753 10.5753 10.9687 10.9687 k = 0.2495-0.3590-0.7107 ( 2606 PWs) bands (ev): -11.2476 -11.2476 -11.0500 -11.0500 -3.2394 -3.2394 -3.1596 -3.1596 -2.9118 -2.9118 -2.8332 -2.8332 -2.7842 -2.7842 -1.3052 -1.3052 -0.2852 -0.2852 -0.2159 -0.2159 0.3737 0.3737 0.8783 0.8783 1.6588 1.6588 6.2154 6.2154 9.5555 9.5555 10.5866 10.5866 10.9817 10.9817 k = 0.2555-0.3676-0.7277 ( 2600 PWs) bands (ev): -11.2331 -11.2331 -11.0518 -11.0518 -3.2374 -3.2374 -3.1595 -3.1595 -2.9103 -2.9103 -2.8313 -2.8313 -2.7845 -2.7845 -1.3155 -1.3155 -0.2962 -0.2962 -0.2183 -0.2183 0.3267 0.3267 0.8859 0.8859 1.6432 1.6432 6.2151 6.2151 9.5722 9.5722 10.5899 10.5899 10.9982 10.9982 k = 0.2614-0.3761-0.7446 ( 2600 PWs) bands (ev): -11.2193 -11.2193 -11.0539 -11.0539 -3.2352 -3.2352 -3.1597 -3.1597 -2.9088 -2.9088 -2.8295 -2.8295 -2.7852 -2.7852 -1.3257 -1.3257 -0.3072 -0.3072 -0.2167 -0.2167 0.2796 0.2796 0.8969 0.8969 1.6267 1.6267 6.2143 6.2143 9.5868 9.5868 10.5858 10.5858 11.0175 11.0175 k = 0.2674-0.3847-0.7615 ( 2596 PWs) bands (ev): -11.2060 -11.2060 -11.0563 -11.0563 -3.2329 -3.2329 -3.1602 -3.1602 -2.9072 -2.9072 -2.8280 -2.8280 -2.7860 -2.7860 -1.3356 -1.3356 -0.3183 -0.3183 -0.2110 -0.2110 0.2326 0.2326 0.9110 0.9110 1.6095 1.6095 6.2130 6.2130 9.5991 9.5991 10.5749 10.5749 11.0392 11.0392 k = 0.2733-0.3932-0.7784 ( 2594 PWs) bands (ev): -11.1934 -11.1934 -11.0592 -11.0592 -3.2304 -3.2304 -3.1609 -3.1609 -2.9056 -2.9056 -2.8265 -2.8265 -2.7871 -2.7871 -1.3455 -1.3455 -0.3291 -0.3291 -0.2014 -0.2014 0.1858 0.1858 0.9281 0.9281 1.5915 1.5915 6.2112 6.2112 9.6094 9.6094 10.5577 10.5577 11.0623 11.0623 k = 0.2793-0.4018-0.7953 ( 2600 PWs) bands (ev): -11.1815 -11.1815 -11.0623 -11.0623 -3.2278 -3.2278 -3.1619 -3.1619 -2.9039 -2.9039 -2.8253 -2.8253 -2.7884 -2.7884 -1.3551 -1.3551 -0.3395 -0.3395 -0.1880 -0.1880 0.1393 0.1393 0.9479 0.9479 1.5728 1.5728 6.2089 6.2089 9.6178 9.6178 10.5349 10.5349 11.0864 11.0864 k = 0.2852-0.4103-0.8123 ( 2600 PWs) bands (ev): -11.1702 -11.1702 -11.0658 -11.0658 -3.2250 -3.2250 -3.1630 -3.1630 -2.9022 -2.9022 -2.8242 -2.8242 -2.7899 -2.7899 -1.3646 -1.3646 -0.3490 -0.3490 -0.1713 -0.1713 0.0936 0.0936 0.9700 0.9700 1.5536 1.5536 6.2060 6.2060 9.6246 9.6246 10.5068 10.5068 11.1108 11.1108 k = 0.2911-0.4189-0.8292 ( 2602 PWs) bands (ev): -11.1596 -11.1596 -11.0695 -11.0695 -3.2222 -3.2222 -3.1644 -3.1644 -2.9005 -2.9005 -2.8233 -2.8233 -2.7915 -2.7915 -1.3740 -1.3740 -0.3573 -0.3573 -0.1521 -0.1521 0.0494 0.0494 0.9943 0.9943 1.5339 1.5339 6.2023 6.2023 9.6300 9.6300 10.4739 10.4739 11.1352 11.1352 k = 0.2971-0.4274-0.8461 ( 2602 PWs) bands (ev): -11.1496 -11.1496 -11.0736 -11.0736 -3.2194 -3.2194 -3.1659 -3.1659 -2.8988 -2.8988 -2.8224 -2.8224 -2.7932 -2.7932 -1.3833 -1.3833 -0.3640 -0.3640 -0.1324 -0.1324 0.0085 0.0085 1.0204 1.0204 1.5138 1.5138 6.1979 6.1979 9.6345 9.6345 10.4362 10.4362 11.1590 11.1590 k = 0.3030-0.4360-0.8630 ( 2592 PWs) bands (ev): -11.1404 -11.1404 -11.0779 -11.0779 -3.2165 -3.2165 -3.1674 -3.1674 -2.8970 -2.8970 -2.8217 -2.8217 -2.7950 -2.7950 -1.3926 -1.3926 -0.3687 -0.3687 -0.1191 -0.1191 -0.0223 -0.0223 1.0479 1.0479 1.4934 1.4934 6.1925 6.1925 9.6385 9.6385 10.3942 10.3942 11.1821 11.1821 k = 0.3090-0.4445-0.8800 ( 2592 PWs) bands (ev): -11.1318 -11.1318 -11.0825 -11.0825 -3.2138 -3.2138 -3.1691 -3.1691 -2.8954 -2.8954 -2.8211 -2.8211 -2.7968 -2.7968 -1.4020 -1.4020 -0.3713 -0.3713 -0.1287 -0.1287 -0.0265 -0.0265 1.0767 1.0767 1.4729 1.4729 6.1861 6.1861 9.6423 9.6423 10.3479 10.3479 11.2040 11.2040 k = 0.3149-0.4531-0.8969 ( 2588 PWs) bands (ev): -11.1239 -11.1239 -11.0873 -11.0873 -3.2112 -3.2112 -3.1707 -3.1707 -2.8939 -2.8939 -2.8205 -2.8205 -2.7986 -2.7986 -1.4115 -1.4115 -0.3713 -0.3713 -0.1607 -0.1607 -0.0050 -0.0050 1.1065 1.1065 1.4523 1.4523 6.1785 6.1785 9.6464 9.6464 10.2975 10.2975 11.2246 11.2246 k = 0.3208-0.4616-0.9138 ( 2590 PWs) bands (ev): -11.1167 -11.1167 -11.0924 -11.0924 -3.2089 -3.2089 -3.1723 -3.1723 -2.8927 -2.8927 -2.8200 -2.8200 -2.8004 -2.8004 -1.4211 -1.4211 -0.3687 -0.3687 -0.2001 -0.2001 0.0272 0.0272 1.1369 1.1369 1.4318 1.4318 6.1695 6.1695 9.6513 9.6513 10.2432 10.2432 11.2435 11.2435 k = 0.3268-0.4702-0.9307 ( 2586 PWs) bands (ev): -11.1101 -11.1101 -11.0976 -11.0976 -3.2070 -3.2070 -3.1736 -3.1736 -2.8917 -2.8917 -2.8195 -2.8195 -2.8020 -2.8020 -1.4309 -1.4309 -0.3635 -0.3635 -0.2412 -0.2412 0.0646 0.0646 1.1677 1.1677 1.4116 1.4116 6.1591 6.1591 9.6572 9.6572 10.1853 10.1853 11.2605 11.2605 k = 0.3327-0.4787-0.9476 ( 2586 PWs) bands (ev): -11.1043 -11.1043 -11.1029 -11.1029 -3.2057 -3.2057 -3.1745 -3.1745 -2.8911 -2.8911 -2.8189 -2.8189 -2.8034 -2.8034 -1.4409 -1.4409 -0.3560 -0.3560 -0.2819 -0.2819 0.1051 0.1051 1.1988 1.1988 1.3919 1.3919 6.1471 6.1471 9.6647 9.6647 10.1238 10.1238 11.2753 11.2753 k = 0.3387-0.4873-0.9646 ( 2590 PWs) bands (ev): -11.1085 -11.1085 -11.0988 -11.0988 -3.2052 -3.2052 -3.1749 -3.1749 -2.8909 -2.8909 -2.8183 -2.8183 -2.8046 -2.8046 -1.4510 -1.4510 -0.3509 -0.3509 -0.3167 -0.3167 0.1479 0.1479 1.2298 1.2298 1.3729 1.3729 6.1333 6.1333 9.6741 9.6741 10.0591 10.0591 11.2879 11.2879 k = 0.3446-0.4958-0.9815 ( 2586 PWs) bands (ev): -11.1141 -11.1141 -11.0940 -11.0940 -3.2055 -3.2055 -3.1747 -3.1747 -2.8912 -2.8912 -2.8175 -2.8175 -2.8054 -2.8054 -1.4613 -1.4613 -0.3736 -0.3736 -0.3200 -0.3200 0.1925 0.1925 1.2604 1.2604 1.3550 1.3550 6.1177 6.1177 9.6855 9.6855 9.9914 9.9914 11.2980 11.2980 k = 0.6554-0.3391-0.8851 ( 2586 PWs) bands (ev): -11.1141 -11.1141 -11.0940 -11.0940 -3.2055 -3.2055 -3.1747 -3.1747 -2.8912 -2.8912 -2.8175 -2.8175 -2.8054 -2.8054 -1.4613 -1.4613 -0.3736 -0.3736 -0.3200 -0.3200 0.1925 0.1925 1.2604 1.2604 1.3550 1.3550 6.1177 6.1177 9.6855 9.6855 9.9914 9.9914 11.2980 11.2980 k = 0.6494-0.3200-0.8851 ( 2584 PWs) bands (ev): -11.1199 -11.1199 -11.0898 -11.0898 -3.2065 -3.2065 -3.1740 -3.1740 -2.8920 -2.8920 -2.8166 -2.8166 -2.8058 -2.8058 -1.4718 -1.4718 -0.4117 -0.4117 -0.3042 -0.3042 0.2387 0.2387 1.2899 1.2899 1.3390 1.3390 6.1000 6.1000 9.6992 9.6992 9.9207 9.9207 11.3055 11.3055 k = 0.6434-0.3010-0.8851 ( 2590 PWs) bands (ev): -11.1257 -11.1257 -11.0861 -11.0861 -3.2083 -3.2083 -3.1728 -3.1728 -2.8935 -2.8935 -2.8158 -2.8158 -2.8058 -2.8058 -1.4824 -1.4824 -0.4508 -0.4508 -0.2833 -0.2833 0.2856 0.2856 1.3097 1.3097 1.3336 1.3336 6.0802 6.0802 9.7147 9.7147 9.8486 9.8486 11.3103 11.3103 k = 0.6375-0.2819-0.8851 ( 2588 PWs) bands (ev): -11.1315 -11.1315 -11.0829 -11.0829 -3.2106 -3.2106 -3.1714 -3.1714 -2.8955 -2.8955 -2.8149 -2.8149 -2.8051 -2.8051 -1.4930 -1.4930 -0.4894 -0.4894 -0.2590 -0.2590 0.3328 0.3328 1.3027 1.3027 1.3561 1.3561 6.0583 6.0583 9.7257 9.7257 9.7815 9.7815 11.3123 11.3123 k = 0.6315-0.2628-0.8851 ( 2592 PWs) bands (ev): -11.1374 -11.1374 -11.0802 -11.0802 -3.2133 -3.2133 -3.1698 -3.1698 -2.8981 -2.8981 -2.8141 -2.8141 -2.8039 -2.8039 -1.5036 -1.5036 -0.5272 -0.5272 -0.2316 -0.2316 0.3797 0.3797 1.2915 1.2915 1.3840 1.3840 6.0343 6.0343 9.6824 9.6824 9.7699 9.7699 11.3117 11.3117 k = 0.6255-0.2438-0.8851 ( 2590 PWs) bands (ev): -11.1432 -11.1432 -11.0779 -11.0779 -3.2162 -3.2162 -3.1681 -3.1681 -2.9011 -2.9011 -2.8134 -2.8134 -2.8020 -2.8020 -1.5141 -1.5141 -0.5639 -0.5639 -0.2014 -0.2014 0.4256 0.4256 1.2820 1.2820 1.4119 1.4119 6.0082 6.0082 9.6065 9.6065 9.7925 9.7925 11.3084 11.3084 k = 0.6195-0.2247-0.8851 ( 2586 PWs) bands (ev): -11.1490 -11.1490 -11.0761 -11.0761 -3.2194 -3.2194 -3.1665 -3.1665 -2.9046 -2.9046 -2.8128 -2.8128 -2.7996 -2.7996 -1.5244 -1.5244 -0.5994 -0.5994 -0.1688 -0.1688 0.4699 0.4699 1.2752 1.2752 1.4391 1.4391 5.9800 5.9800 9.5265 9.5265 9.8212 9.8212 11.3026 11.3026 k = 0.6135-0.2056-0.8851 ( 2594 PWs) bands (ev): -11.1546 -11.1546 -11.0746 -11.0746 -3.2227 -3.2227 -3.1650 -3.1650 -2.9083 -2.9083 -2.8122 -2.8122 -2.7969 -2.7969 -1.5345 -1.5345 -0.6338 -0.6338 -0.1340 -0.1340 0.5119 0.5119 1.2718 1.2718 1.4653 1.4653 5.9498 5.9498 9.4450 9.4450 9.8536 9.8536 11.2946 11.2946 k = 0.6076-0.1865-0.8851 ( 2594 PWs) bands (ev): -11.1602 -11.1602 -11.0734 -11.0734 -3.2261 -3.2261 -3.1636 -3.1636 -2.9123 -2.9123 -2.8116 -2.8116 -2.7940 -2.7940 -1.5443 -1.5443 -0.6668 -0.6668 -0.0973 -0.0973 0.5508 0.5508 1.2722 1.2722 1.4904 1.4904 5.9178 5.9178 9.3628 9.3628 9.8894 9.8894 11.2845 11.2845 k = 0.6016-0.1675-0.8851 ( 2596 PWs) bands (ev): -11.1657 -11.1657 -11.0726 -11.0726 -3.2295 -3.2295 -3.1623 -3.1623 -2.9163 -2.9163 -2.8109 -2.8109 -2.7908 -2.7908 -1.5538 -1.5538 -0.6985 -0.6985 -0.0590 -0.0590 0.5859 0.5859 1.2769 1.2769 1.5144 1.5144 5.8842 5.8842 9.2806 9.2806 9.9281 9.9281 11.2726 11.2726 k = 0.5956-0.1484-0.8851 ( 2596 PWs) bands (ev): -11.1709 -11.1709 -11.0720 -11.0720 -3.2330 -3.2330 -3.1612 -3.1612 -2.9205 -2.9205 -2.8102 -2.8102 -2.7875 -2.7875 -1.5629 -1.5629 -0.7287 -0.7287 -0.0196 -0.0196 0.6166 0.6166 1.2863 1.2863 1.5372 1.5372 5.8493 5.8493 9.1989 9.1989 9.9695 9.9695 11.2591 11.2591 k = 0.5896-0.1293-0.8851 ( 2596 PWs) bands (ev): -11.1760 -11.1760 -11.0717 -11.0717 -3.2365 -3.2365 -3.1602 -3.1602 -2.9246 -2.9246 -2.8095 -2.8095 -2.7842 -2.7842 -1.5715 -1.5715 -0.7575 -0.7575 0.0207 0.0207 0.6427 0.6427 1.3003 1.3003 1.5587 1.5587 5.8133 5.8133 9.1182 9.1182 10.0132 10.0132 11.2438 11.2438 k = 0.5837-0.1103-0.8851 ( 2598 PWs) bands (ev): -11.1809 -11.1809 -11.0716 -11.0716 -3.2399 -3.2399 -3.1593 -3.1593 -2.9286 -2.9286 -2.8088 -2.8088 -2.7809 -2.7809 -1.5797 -1.5797 -0.7847 -0.7847 0.0613 0.0613 0.6639 0.6639 1.3189 1.3189 1.5789 1.5789 5.7765 5.7765 9.0390 9.0390 10.0588 10.0588 11.2255 11.2255 k = 0.5777-0.0912-0.8851 ( 2594 PWs) bands (ev): -11.1856 -11.1856 -11.0716 -11.0716 -3.2432 -3.2432 -3.1586 -3.1586 -2.9325 -2.9325 -2.8080 -2.8080 -2.7777 -2.7777 -1.5874 -1.5874 -0.8103 -0.8103 0.1020 0.1020 0.6806 0.6806 1.3414 1.3414 1.5978 1.5978 5.7394 5.7394 8.9620 8.9620 10.1057 10.1057 11.1939 11.1939 k = 0.5717-0.0721-0.8851 ( 2592 PWs) bands (ev): -11.1900 -11.1900 -11.0717 -11.0717 -3.2464 -3.2464 -3.1580 -3.1580 -2.9362 -2.9362 -2.8072 -2.8072 -2.7745 -2.7745 -1.5946 -1.5946 -0.8343 -0.8343 0.1422 0.1422 0.6931 0.6931 1.3671 1.3671 1.6153 1.6153 5.7024 5.7024 8.8877 8.8877 10.1533 10.1533 11.1391 11.1391 k = 0.5657-0.0531-0.8851 ( 2596 PWs) bands (ev): -11.1941 -11.1941 -11.0720 -11.0720 -3.2496 -3.2496 -3.1575 -3.1575 -2.9398 -2.9398 -2.8064 -2.8064 -2.7715 -2.7715 -1.6012 -1.6012 -0.8566 -0.8566 0.1814 0.1814 0.7020 0.7020 1.3950 1.3950 1.6316 1.6316 5.6658 5.6658 8.8166 8.8166 10.2011 10.2011 11.0814 11.0814 k = 0.5598-0.0340-0.8851 ( 2594 PWs) bands (ev): -11.1979 -11.1979 -11.0724 -11.0724 -3.2525 -3.2525 -3.1572 -3.1572 -2.9430 -2.9430 -2.8056 -2.8056 -2.7686 -2.7686 -1.6073 -1.6073 -0.8771 -0.8771 0.2193 0.2193 0.7080 0.7080 1.4242 1.4242 1.6465 1.6465 5.6302 5.6302 8.7493 8.7493 10.2481 10.2481 11.0273 11.0273 k = 0.5538-0.0149-0.8851 ( 2592 PWs) bands (ev): -11.2015 -11.2015 -11.0727 -11.0727 -3.2553 -3.2553 -3.1569 -3.1569 -2.9460 -2.9460 -2.8048 -2.8048 -2.7659 -2.7659 -1.6128 -1.6128 -0.8957 -0.8957 0.2554 0.2554 0.7118 0.7118 1.4535 1.4535 1.6601 1.6601 5.5960 5.5960 8.6864 8.6864 10.2935 10.2935 10.9782 10.9782 k = 0.5478 0.0041-0.8851 ( 2598 PWs) bands (ev): -11.2047 -11.2047 -11.0732 -11.0732 -3.2579 -3.2579 -3.1567 -3.1567 -2.9488 -2.9488 -2.8041 -2.8041 -2.7635 -2.7635 -1.6178 -1.6178 -0.9126 -0.9126 0.2892 0.2892 0.7138 0.7138 1.4821 1.4821 1.6724 1.6724 5.5638 5.5638 8.6284 8.6284 10.3363 10.3363 10.9349 10.9349 k = 0.5418 0.0232-0.8851 ( 2604 PWs) bands (ev): -11.2075 -11.2075 -11.0736 -11.0736 -3.2603 -3.2603 -3.1566 -3.1566 -2.9512 -2.9512 -2.8035 -2.8035 -2.7613 -2.7613 -1.6222 -1.6222 -0.9276 -0.9276 0.3202 0.3202 0.7148 0.7148 1.5090 1.5090 1.6834 1.6834 5.5339 5.5339 8.5758 8.5758 10.3755 10.3755 10.8977 10.8977 k = 0.5359 0.0423-0.8851 ( 2606 PWs) bands (ev): -11.2100 -11.2100 -11.0740 -11.0740 -3.2624 -3.2624 -3.1565 -3.1565 -2.9533 -2.9533 -2.8029 -2.8029 -2.7594 -2.7594 -1.6260 -1.6260 -0.9406 -0.9406 0.3480 0.3480 0.7149 0.7149 1.5336 1.5336 1.6931 1.6931 5.5070 5.5070 8.5291 8.5291 10.4100 10.4100 10.8672 10.8672 k = 0.5299 0.0614-0.8851 ( 2606 PWs) bands (ev): -11.2122 -11.2122 -11.0744 -11.0744 -3.2642 -3.2642 -3.1564 -3.1564 -2.9551 -2.9551 -2.8024 -2.8024 -2.7577 -2.7577 -1.6292 -1.6292 -0.9517 -0.9517 0.3722 0.3722 0.7146 0.7146 1.5553 1.5553 1.7016 1.7016 5.4833 5.4833 8.4888 8.4888 10.4390 10.4390 10.8433 10.8433 k = 0.5239 0.0804-0.8851 ( 2604 PWs) bands (ev): -11.2139 -11.2139 -11.0747 -11.0747 -3.2657 -3.2657 -3.1564 -3.1564 -2.9566 -2.9566 -2.8019 -2.8019 -2.7563 -2.7563 -1.6319 -1.6319 -0.9608 -0.9608 0.3925 0.3925 0.7141 0.7141 1.5735 1.5735 1.7087 1.7087 5.4634 5.4634 8.4553 8.4553 10.4619 10.4619 10.8259 10.8259 k = 0.5179 0.0995-0.8851 ( 2598 PWs) bands (ev): -11.2153 -11.2153 -11.0750 -11.0750 -3.2669 -3.2669 -3.1563 -3.1563 -2.9577 -2.9577 -2.8016 -2.8016 -2.7551 -2.7551 -1.6339 -1.6339 -0.9680 -0.9680 0.4086 0.4086 0.7136 0.7136 1.5879 1.5879 1.7145 1.7145 5.4475 5.4475 8.4288 8.4288 10.4786 10.4786 10.8144 10.8144 k = 0.5120 0.1186-0.8851 ( 2604 PWs) bands (ev): -11.2163 -11.2163 -11.0752 -11.0752 -3.2678 -3.2678 -3.1563 -3.1563 -2.9585 -2.9585 -2.8013 -2.8013 -2.7543 -2.7543 -1.6354 -1.6354 -0.9731 -0.9731 0.4203 0.4203 0.7132 0.7132 1.5983 1.5983 1.7187 1.7187 5.4359 5.4359 8.4097 8.4097 10.4897 10.4897 10.8076 10.8076 k = 0.5060 0.1376-0.8851 ( 2604 PWs) bands (ev): -11.2169 -11.2169 -11.0753 -11.0753 -3.2683 -3.2683 -3.1563 -3.1563 -2.9590 -2.9590 -2.8012 -2.8012 -2.7539 -2.7539 -1.6362 -1.6362 -0.9761 -0.9761 0.4274 0.4274 0.7129 0.7129 1.6045 1.6045 1.7213 1.7213 5.4289 5.4289 8.3981 8.3981 10.4958 10.4958 10.8042 10.8042 k = 0.5000 0.1567-0.8851 ( 2608 PWs) bands (ev): -11.2171 -11.2171 -11.0754 -11.0754 -3.2685 -3.2685 -3.1563 -3.1563 -2.9592 -2.9592 -2.8011 -2.8011 -2.7537 -2.7537 -1.6365 -1.6365 -0.9772 -0.9772 0.4297 0.4297 0.7128 0.7128 1.6066 1.6066 1.7222 1.7222 5.4265 5.4265 8.3943 8.3943 10.4978 10.4978 10.8032 10.8032 k = 0.5000 0.1567-0.8851 ( 2608 PWs) bands (ev): -11.2171 -11.2171 -11.0754 -11.0754 -3.2685 -3.2685 -3.1563 -3.1563 -2.9592 -2.9592 -2.8011 -2.8011 -2.7537 -2.7537 -1.6365 -1.6365 -0.9772 -0.9772 0.4297 0.4297 0.7128 0.7128 1.6066 1.6066 1.7222 1.7222 5.4265 5.4265 8.3943 8.3943 10.4978 10.4978 10.8032 10.8032 k = 0.5155 0.1616-0.8754 ( 2605 PWs) bands (ev): -11.2169 -11.2169 -11.0756 -11.0756 -3.2685 -3.2685 -3.1564 -3.1564 -2.9593 -2.9593 -2.8011 -2.8011 -2.7538 -2.7538 -1.6361 -1.6361 -0.9759 -0.9759 0.4302 0.4302 0.7123 0.7123 1.6059 1.6059 1.7201 1.7201 5.4278 5.4278 8.3971 8.3971 10.4991 10.4991 10.8043 10.8043 k = 0.5311 0.1664-0.8658 ( 2603 PWs) bands (ev): -11.2164 -11.2164 -11.0765 -11.0765 -3.2684 -3.2684 -3.1565 -3.1565 -2.9594 -2.9594 -2.8012 -2.8012 -2.7540 -2.7540 -1.6350 -1.6350 -0.9720 -0.9720 0.4316 0.4316 0.7110 0.7110 1.6036 1.6036 1.7140 1.7140 5.4316 5.4316 8.4056 8.4056 10.5032 10.5032 10.8077 10.8077 k = 0.5466 0.1713-0.8562 ( 2613 PWs) bands (ev): -11.2155 -11.2155 -11.0779 -11.0779 -3.2684 -3.2684 -3.1568 -3.1568 -2.9596 -2.9596 -2.8014 -2.8014 -2.7545 -2.7545 -1.6330 -1.6330 -0.9657 -0.9657 0.4338 0.4338 0.7087 0.7087 1.5998 1.5998 1.7039 1.7039 5.4379 5.4379 8.4197 8.4197 10.5098 10.5098 10.8132 10.8132 k = 0.5622 0.1762-0.8465 ( 2614 PWs) bands (ev): -11.2142 -11.2142 -11.0799 -11.0799 -3.2683 -3.2683 -3.1571 -3.1571 -2.9599 -2.9599 -2.8015 -2.8015 -2.7550 -2.7550 -1.6303 -1.6303 -0.9569 -0.9569 0.4370 0.4370 0.7056 0.7056 1.5941 1.5941 1.6902 1.6902 5.4467 5.4467 8.4392 8.4392 10.5191 10.5191 10.8208 10.8208 k = 0.5777 0.1810-0.8369 ( 2611 PWs) bands (ev): -11.2126 -11.2126 -11.0824 -11.0824 -3.2681 -3.2681 -3.1575 -3.1575 -2.9602 -2.9602 -2.8017 -2.8017 -2.7557 -2.7557 -1.6267 -1.6267 -0.9458 -0.9458 0.4410 0.4410 0.7018 0.7018 1.5863 1.5863 1.6736 1.6736 5.4579 5.4579 8.4638 8.4638 10.5308 10.5308 10.8303 10.8303 k = 0.5932 0.1859-0.8272 ( 2605 PWs) bands (ev): -11.2106 -11.2106 -11.0855 -11.0855 -3.2679 -3.2679 -3.1580 -3.1580 -2.9605 -2.9605 -2.8019 -2.8019 -2.7564 -2.7564 -1.6224 -1.6224 -0.9325 -0.9325 0.4459 0.4459 0.6973 0.6973 1.5756 1.5756 1.6549 1.6549 5.4713 5.4713 8.4933 8.4933 10.5448 10.5448 10.8413 10.8413 k = 0.6088 0.1908-0.8176 ( 2605 PWs) bands (ev): -11.2084 -11.2084 -11.0891 -11.0891 -3.2677 -3.2677 -3.1586 -3.1586 -2.9610 -2.9610 -2.8022 -2.8022 -2.7573 -2.7573 -1.6172 -1.6172 -0.9171 -0.9171 0.4516 0.4516 0.6921 0.6921 1.5610 1.5610 1.6355 1.6355 5.4869 5.4869 8.5272 8.5272 10.5608 10.5608 10.8532 10.8532 k = 0.6243 0.1957-0.8080 ( 2599 PWs) bands (ev): -11.2058 -11.2058 -11.0932 -11.0932 -3.2675 -3.2675 -3.1592 -3.1592 -2.9614 -2.9614 -2.8025 -2.8025 -2.7582 -2.7582 -1.6112 -1.6112 -0.8999 -0.8999 0.4580 0.4580 0.6865 0.6865 1.5410 1.5410 1.6171 1.6171 5.5045 5.5045 8.5651 8.5651 10.5785 10.5785 10.8641 10.8641 k = 0.6398 0.2005-0.7983 ( 2601 PWs) bands (ev): -11.2029 -11.2029 -11.0977 -11.0977 -3.2673 -3.2673 -3.1599 -3.1599 -2.9619 -2.9619 -2.8029 -2.8029 -2.7591 -2.7591 -1.6044 -1.6044 -0.8810 -0.8810 0.4652 0.4652 0.6806 0.6806 1.5151 1.5151 1.6007 1.6007 5.5240 5.5240 8.6066 8.6066 10.5972 10.5972 10.8695 10.8695 k = 0.6554 0.2054-0.7887 ( 2599 PWs) bands (ev): -11.1998 -11.1998 -11.1027 -11.1027 -3.2671 -3.2671 -3.1607 -3.1607 -2.9624 -2.9624 -2.8033 -2.8033 -2.7601 -2.7601 -1.5967 -1.5967 -0.8607 -0.8607 0.4730 0.4730 0.6744 0.6744 1.4839 1.4839 1.5862 1.5862 5.5451 5.5451 8.6511 8.6511 10.6158 10.6158 10.8627 10.8627 k = 0.6554 0.2054-0.7887 ( 2599 PWs) bands (ev): -11.1998 -11.1998 -11.1027 -11.1027 -3.2671 -3.2671 -3.1607 -3.1607 -2.9624 -2.9624 -2.8033 -2.8033 -2.7601 -2.7601 -1.5967 -1.5967 -0.8607 -0.8607 0.4730 0.4730 0.6744 0.6744 1.4839 1.4839 1.5862 1.5862 5.5451 5.5451 8.6511 8.6511 10.6158 10.6158 10.8627 10.8627 k = 0.6519 0.2043-0.7690 ( 2603 PWs) bands (ev): -11.2001 -11.2001 -11.1083 -11.1083 -3.2667 -3.2667 -3.1616 -3.1616 -2.9628 -2.9628 -2.8038 -2.8038 -2.7629 -2.7629 -1.5960 -1.5960 -0.8400 -0.8400 0.4787 0.4787 0.6944 0.6944 1.4666 1.4666 1.5852 1.5852 5.5502 5.5502 8.6710 8.6710 10.6235 10.6235 10.8500 10.8500 k = 0.6485 0.2032-0.7493 ( 2598 PWs) bands (ev): -11.2017 -11.2017 -11.1140 -11.1140 -3.2663 -3.2663 -3.1625 -3.1625 -2.9630 -2.9630 -2.8045 -2.8045 -2.7661 -2.7661 -1.5933 -1.5933 -0.8156 -0.8156 0.4857 0.4857 0.7141 0.7141 1.4479 1.4479 1.5852 1.5852 5.5581 5.5581 8.6920 8.6920 10.6339 10.6339 10.8378 10.8378 k = 0.6450 0.2022-0.7297 ( 2593 PWs) bands (ev): -11.2048 -11.2048 -11.1196 -11.1196 -3.2657 -3.2657 -3.1636 -3.1636 -2.9630 -2.9630 -2.8053 -2.8053 -2.7696 -2.7696 -1.5889 -1.5889 -0.7878 -0.7878 0.4941 0.4941 0.7336 0.7336 1.4282 1.4282 1.5860 1.5860 5.5687 5.5687 8.7141 8.7141 10.6469 10.6469 10.8264 10.8264 k = 0.6416 0.2011-0.7100 ( 2593 PWs) bands (ev): -11.2094 -11.2094 -11.1252 -11.1252 -3.2651 -3.2651 -3.1648 -3.1648 -2.9629 -2.9629 -2.8064 -2.8064 -2.7732 -2.7732 -1.5826 -1.5826 -0.7566 -0.7566 0.5039 0.5039 0.7528 0.7528 1.4075 1.4075 1.5874 1.5874 5.5820 5.5820 8.7372 8.7372 10.6625 10.6625 10.8161 10.8161 k = 0.6381 0.2000-0.6903 ( 2603 PWs) bands (ev): -11.2155 -11.2155 -11.1307 -11.1307 -3.2645 -3.2645 -3.1663 -3.1663 -2.9626 -2.9626 -2.8078 -2.8078 -2.7770 -2.7770 -1.5744 -1.5744 -0.7221 -0.7221 0.5149 0.5149 0.7717 0.7717 1.3861 1.3861 1.5893 1.5893 5.5977 5.5977 8.7613 8.7613 10.6808 10.6808 10.8071 10.8071 k = 0.6347 0.1989-0.6707 ( 2602 PWs) bands (ev): -11.2229 -11.2229 -11.1361 -11.1361 -3.2639 -3.2639 -3.1679 -3.1679 -2.9620 -2.9620 -2.8095 -2.8095 -2.7808 -2.7808 -1.5643 -1.5643 -0.6846 -0.6846 0.5274 0.5274 0.7902 0.7902 1.3641 1.3641 1.5917 1.5917 5.6158 5.6158 8.7863 8.7863 10.7011 10.7011 10.7996 10.7996 k = 0.6312 0.1978-0.6510 ( 2595 PWs) bands (ev): -11.2315 -11.2315 -11.1414 -11.1414 -3.2634 -3.2634 -3.1698 -3.1698 -2.9612 -2.9612 -2.8116 -2.8116 -2.7843 -2.7843 -1.5523 -1.5523 -0.6442 -0.6442 0.5411 0.5411 0.8084 0.8084 1.3416 1.3416 1.5944 1.5944 5.6362 5.6362 8.8120 8.8120 10.7221 10.7221 10.7948 10.7948 k = 0.6278 0.1967-0.6313 ( 2601 PWs) bands (ev): -11.2413 -11.2413 -11.1469 -11.1469 -3.2629 -3.2629 -3.1719 -3.1719 -2.9601 -2.9601 -2.8142 -2.8142 -2.7876 -2.7876 -1.5385 -1.5385 -0.6011 -0.6011 0.5560 0.5560 0.8263 0.8263 1.3187 1.3187 1.5974 1.5974 5.6585 5.6585 8.8384 8.8384 10.7392 10.7392 10.7969 10.7969 k = 0.6243 0.1957-0.6117 ( 2603 PWs) bands (ev): -11.2520 -11.2520 -11.1524 -11.1524 -3.2625 -3.2625 -3.1742 -3.1742 -2.9587 -2.9587 -2.8173 -2.8173 -2.7905 -2.7905 -1.5228 -1.5228 -0.5554 -0.5554 0.5721 0.5721 0.8440 0.8440 1.2955 1.2955 1.6007 1.6007 5.6825 5.6825 8.8654 8.8654 10.7447 10.7447 10.8131 10.8131 k = 0.6209 0.1946-0.5920 ( 2601 PWs) bands (ev): -11.2635 -11.2635 -11.1581 -11.1581 -3.2621 -3.2621 -3.1767 -3.1767 -2.9572 -2.9572 -2.8208 -2.8208 -2.7931 -2.7931 -1.5053 -1.5053 -0.5074 -0.5074 0.5894 0.5894 0.8615 0.8615 1.2720 1.2720 1.6042 1.6042 5.7080 5.7080 8.8929 8.8929 10.7393 10.7393 10.8418 10.8418 k = 0.6174 0.1935-0.5723 ( 2603 PWs) bands (ev): -11.2758 -11.2758 -11.1640 -11.1640 -3.2619 -3.2619 -3.1794 -3.1794 -2.9555 -2.9555 -2.8247 -2.8247 -2.7954 -2.7954 -1.4861 -1.4861 -0.4571 -0.4571 0.6078 0.6078 0.8788 0.8788 1.2485 1.2485 1.6079 1.6079 5.7348 5.7348 8.9206 8.9206 10.7279 10.7279 10.8774 10.8774 k = 0.6139 0.1924-0.5527 ( 2606 PWs) bands (ev): -11.2887 -11.2887 -11.1701 -11.1701 -3.2619 -3.2619 -3.1823 -3.1823 -2.9537 -2.9537 -2.8288 -2.8288 -2.7974 -2.7974 -1.4652 -1.4652 -0.4048 -0.4048 0.6272 0.6272 0.8961 0.8961 1.2249 1.2249 1.6118 1.6118 5.7624 5.7624 8.9484 8.9484 10.7119 10.7119 10.9173 10.9173 k = 0.6105 0.1913-0.5330 ( 2607 PWs) bands (ev): -11.3021 -11.3021 -11.1764 -11.1764 -3.2620 -3.2620 -3.1853 -3.1853 -2.9519 -2.9519 -2.8331 -2.8331 -2.7992 -2.7992 -1.4429 -1.4429 -0.3507 -0.3507 0.6476 0.6476 0.9133 0.9133 1.2015 1.2015 1.6158 1.6158 5.7906 5.7906 8.9761 8.9761 10.6910 10.6910 10.9593 10.9593 k = 0.6070 0.1902-0.5133 ( 2601 PWs) bands (ev): -11.3159 -11.3159 -11.1829 -11.1829 -3.2622 -3.2622 -3.1884 -3.1884 -2.9500 -2.9500 -2.8372 -2.8372 -2.8008 -2.8008 -1.4191 -1.4191 -0.2950 -0.2950 0.6689 0.6689 0.9305 0.9305 1.1785 1.1785 1.6199 1.6199 5.8190 5.8190 9.0035 9.0035 10.6649 10.6649 10.9912 10.9912 k = 0.6036 0.1892-0.4937 ( 2603 PWs) bands (ev): -11.3301 -11.3301 -11.1897 -11.1897 -3.2625 -3.2625 -3.1916 -3.1916 -2.9484 -2.9484 -2.8413 -2.8413 -2.8024 -2.8024 -1.3940 -1.3940 -0.2378 -0.2378 0.6910 0.6910 0.9477 0.9477 1.1560 1.1560 1.6240 1.6240 5.8472 5.8472 9.0301 9.0301 10.6329 10.6329 11.0013 11.0013 k = 0.6001 0.1881-0.4740 ( 2595 PWs) bands (ev): -11.3445 -11.3445 -11.1967 -11.1967 -3.2630 -3.2630 -3.1947 -3.1947 -2.9469 -2.9469 -2.8450 -2.8450 -2.8039 -2.8039 -1.3678 -1.3678 -0.1793 -0.1793 0.7138 0.7138 0.9646 0.9646 1.1346 1.1346 1.6282 1.6282 5.8750 5.8750 9.0555 9.0555 10.5951 10.5951 11.0061 11.0061 k = 0.5967 0.1870-0.4543 ( 2595 PWs) bands (ev): -11.3591 -11.3591 -11.2038 -11.2038 -3.2637 -3.2637 -3.1978 -3.1978 -2.9458 -2.9458 -2.8485 -2.8485 -2.8054 -2.8054 -1.3407 -1.3407 -0.1199 -0.1199 0.7374 0.7374 0.9807 0.9807 1.1150 1.1150 1.6324 1.6324 5.9018 5.9018 9.0793 9.0793 10.5516 10.5516 11.0092 11.0092 k = 0.5932 0.1859-0.4346 ( 2601 PWs) bands (ev): -11.3738 -11.3738 -11.2111 -11.2111 -3.2645 -3.2645 -3.2010 -3.2010 -2.9450 -2.9450 -2.8516 -2.8516 -2.8069 -2.8069 -1.3128 -1.3128 -0.0597 -0.0597 0.7615 0.7615 0.9947 0.9947 1.0988 1.0988 1.6365 1.6365 5.9274 5.9274 9.1007 9.1007 10.5033 10.5033 11.0109 11.0109 k = 0.5898 0.1848-0.4150 ( 2603 PWs) bands (ev): -11.3886 -11.3886 -11.2185 -11.2185 -3.2655 -3.2655 -3.2041 -3.2041 -2.9447 -2.9447 -2.8542 -2.8542 -2.8084 -2.8084 -1.2843 -1.2843 0.0010 0.0010 0.7860 0.7860 1.0035 1.0035 1.0893 1.0893 1.6405 1.6405 5.9515 5.9515 9.1189 9.1189 10.4517 10.4517 11.0113 11.0113 k = 0.5863 0.1838-0.3953 ( 2605 PWs) bands (ev): -11.4034 -11.4034 -11.2259 -11.2259 -3.2665 -3.2665 -3.2071 -3.2071 -2.9448 -2.9448 -2.8563 -2.8563 -2.8099 -2.8099 -1.2554 -1.2554 0.0619 0.0619 0.8109 0.8109 1.0034 1.0034 1.0906 1.0906 1.6445 1.6445 5.9735 5.9735 9.1328 9.1328 10.3987 10.3987 11.0101 11.0101 k = 0.5829 0.1827-0.3756 ( 2607 PWs) bands (ev): -11.4181 -11.4181 -11.2334 -11.2334 -3.2677 -3.2677 -3.2100 -3.2100 -2.9455 -2.9455 -2.8578 -2.8578 -2.8114 -2.8114 -1.2264 -1.2264 0.1225 0.1225 0.8360 0.8360 0.9951 0.9951 1.1024 1.1024 1.6483 1.6483 5.9934 5.9934 9.1409 9.1409 10.3468 10.3468 11.0075 11.0075 k = 0.5794 0.1816-0.3560 ( 2607 PWs) bands (ev): -11.4327 -11.4327 -11.2410 -11.2410 -3.2689 -3.2689 -3.2127 -3.2127 -2.9467 -2.9467 -2.8587 -2.8587 -2.8129 -2.8129 -1.1973 -1.1973 0.1826 0.1826 0.8610 0.8610 0.9832 0.9832 1.1205 1.1205 1.6519 1.6519 6.0107 6.0107 9.1417 9.1417 10.2988 10.2988 11.0033 11.0033 k = 0.5760 0.1805-0.3363 ( 2611 PWs) bands (ev): -11.4471 -11.4471 -11.2485 -11.2485 -3.2702 -3.2702 -3.2154 -3.2154 -2.9483 -2.9483 -2.8592 -2.8592 -2.8143 -2.8143 -1.1685 -1.1685 0.2415 0.2415 0.8852 0.8852 0.9715 0.9715 1.1421 1.1421 1.6552 1.6552 6.0253 6.0253 9.1336 9.1336 10.2573 10.2573 10.9974 10.9974 k = 0.5725 0.1794-0.3166 ( 2613 PWs) bands (ev): -11.4612 -11.4612 -11.2559 -11.2559 -3.2715 -3.2715 -3.2180 -3.2180 -2.9503 -2.9503 -2.8592 -2.8592 -2.8158 -2.8158 -1.1400 -1.1400 0.2987 0.2987 0.9068 0.9068 0.9635 0.9635 1.1661 1.1661 1.6584 1.6584 6.0371 6.0371 9.1154 9.1154 10.2248 10.2248 10.9900 10.9900 k = 0.5691 0.1783-0.2970 ( 2613 PWs) bands (ev): -11.4751 -11.4751 -11.2632 -11.2632 -3.2729 -3.2729 -3.2205 -3.2205 -2.9526 -2.9526 -2.8588 -2.8588 -2.8172 -2.8172 -1.1121 -1.1121 0.3533 0.3533 0.9204 0.9204 0.9657 0.9657 1.1917 1.1917 1.6612 1.6612 6.0458 6.0458 9.0860 9.0860 10.2032 10.2032 10.9810 10.9810 k = 0.5656 0.1773-0.2773 ( 2611 PWs) bands (ev): -11.4886 -11.4886 -11.2705 -11.2705 -3.2743 -3.2743 -3.2228 -3.2228 -2.9552 -2.9552 -2.8581 -2.8581 -2.8186 -2.8186 -1.0849 -1.0849 0.4043 0.4043 0.9234 0.9234 0.9817 0.9817 1.2187 1.2187 1.6638 1.6638 6.0515 6.0515 9.0457 9.0457 10.1932 10.1932 10.9704 10.9704 k = 0.5622 0.1762-0.2576 ( 2615 PWs) bands (ev): -11.5017 -11.5017 -11.2775 -11.2775 -3.2758 -3.2758 -3.2251 -3.2251 -2.9580 -2.9580 -2.8571 -2.8571 -2.8199 -2.8199 -1.0586 -1.0586 0.4506 0.4506 0.9240 0.9240 1.0043 1.0043 1.2468 1.2468 1.6660 1.6660 6.0541 6.0541 8.9952 8.9952 10.1947 10.1947 10.9585 10.9585 k = 0.5587 0.1751-0.2380 ( 2613 PWs) bands (ev): -11.5144 -11.5144 -11.2844 -11.2844 -3.2771 -3.2771 -3.2272 -3.2272 -2.9608 -2.9608 -2.8560 -2.8560 -2.8212 -2.8212 -1.0334 -1.0334 0.4908 0.4908 0.9281 0.9281 1.0288 1.0288 1.2758 1.2758 1.6678 1.6678 6.0538 6.0538 8.9363 8.9363 10.2067 10.2067 10.9454 10.9454 k = 0.5552 0.1740-0.2183 ( 2615 PWs) bands (ev): -11.5266 -11.5266 -11.2910 -11.2910 -3.2785 -3.2785 -3.2292 -3.2292 -2.9637 -2.9637 -2.8547 -2.8547 -2.8224 -2.8224 -1.0092 -1.0092 0.5238 0.5238 0.9378 0.9378 1.0538 1.0538 1.3056 1.3056 1.6693 1.6693 6.0508 6.0508 8.8707 8.8707 10.2278 10.2278 10.9312 10.9312 k = 0.5518 0.1729-0.1986 ( 2619 PWs) bands (ev): -11.5383 -11.5383 -11.2974 -11.2974 -3.2799 -3.2799 -3.2311 -3.2311 -2.9666 -2.9666 -2.8534 -2.8534 -2.8236 -2.8236 -0.9863 -0.9863 0.5488 0.5488 0.9542 0.9542 1.0789 1.0789 1.3359 1.3359 1.6704 1.6704 6.0451 6.0451 8.8006 8.8006 10.2563 10.2563 10.9162 10.9162 k = 0.5483 0.1719-0.1790 ( 2623 PWs) bands (ev): -11.5494 -11.5494 -11.3036 -11.3036 -3.2812 -3.2812 -3.2329 -3.2329 -2.9695 -2.9695 -2.8521 -2.8521 -2.8247 -2.8247 -0.9647 -0.9647 0.5659 0.5659 0.9770 0.9770 1.1037 1.1037 1.3665 1.3665 1.6712 1.6712 6.0372 6.0372 8.7278 8.7278 10.2907 10.2907 10.9006 10.9006 k = 0.5449 0.1708-0.1593 ( 2625 PWs) bands (ev): -11.5599 -11.5599 -11.3094 -11.3094 -3.2825 -3.2825 -3.2346 -3.2346 -2.9722 -2.9722 -2.8507 -2.8507 -2.8257 -2.8257 -0.9446 -0.9446 0.5763 0.5763 1.0049 1.0049 1.1282 1.1282 1.3970 1.3970 1.6715 1.6715 6.0273 6.0273 8.6540 8.6540 10.3294 10.3294 10.8847 10.8847 k = 0.5414 0.1697-0.1396 ( 2618 PWs) bands (ev): -11.5698 -11.5698 -11.3149 -11.3149 -3.2837 -3.2837 -3.2361 -3.2361 -2.9748 -2.9748 -2.8494 -2.8494 -2.8266 -2.8266 -0.9258 -0.9258 0.5812 0.5812 1.0362 1.0362 1.1522 1.1522 1.4273 1.4273 1.6716 1.6716 6.0158 6.0158 8.5807 8.5807 10.3709 10.3709 10.8688 10.8688 k = 0.5380 0.1686-0.1200 ( 2618 PWs) bands (ev): -11.5790 -11.5790 -11.3200 -11.3200 -3.2848 -3.2848 -3.2376 -3.2376 -2.9772 -2.9772 -2.8481 -2.8481 -2.8274 -2.8274 -0.9085 -0.9085 0.5822 0.5822 1.0691 1.0691 1.1758 1.1758 1.4569 1.4569 1.6713 1.6713 6.0031 6.0031 8.5092 8.5092 10.4140 10.4140 10.8533 10.8533 k = 0.5345 0.1675-0.1003 ( 2616 PWs) bands (ev): -11.5875 -11.5875 -11.3248 -11.3248 -3.2859 -3.2859 -3.2389 -3.2389 -2.9795 -2.9795 -2.8469 -2.8469 -2.8281 -2.8281 -0.8928 -0.8928 0.5807 0.5807 1.1019 1.1019 1.1989 1.1989 1.4854 1.4854 1.6709 1.6709 5.9897 5.9897 8.4405 8.4405 10.4574 10.4574 10.8384 10.8384 k = 0.5311 0.1664-0.0806 ( 2620 PWs) bands (ev): -11.5953 -11.5953 -11.3291 -11.3291 -3.2869 -3.2869 -3.2401 -3.2401 -2.9816 -2.9816 -2.8458 -2.8458 -2.8288 -2.8288 -0.8785 -0.8785 0.5774 0.5774 1.1333 1.1333 1.2216 1.2216 1.5123 1.5123 1.6705 1.6705 5.9758 5.9758 8.3756 8.3756 10.5000 10.5000 10.8245 10.8245 k = 0.5276 0.1654-0.0609 ( 2621 PWs) bands (ev): -11.6024 -11.6024 -11.3331 -11.3331 -3.2878 -3.2878 -3.2412 -3.2412 -2.9835 -2.9835 -2.8448 -2.8448 -2.8294 -2.8294 -0.8658 -0.8658 0.5733 0.5733 1.1621 1.1621 1.2437 1.2437 1.5372 1.5372 1.6702 1.6702 5.9620 5.9620 8.3153 8.3153 10.5405 10.5405 10.8121 10.8121 k = 0.5242 0.1643-0.0413 ( 2620 PWs) bands (ev): -11.6086 -11.6086 -11.3366 -11.3366 -3.2886 -3.2886 -3.2422 -3.2422 -2.9852 -2.9852 -2.8439 -2.8439 -2.8298 -2.8298 -0.8546 -0.8546 0.5689 0.5689 1.1877 1.1877 1.2652 1.2652 1.5595 1.5595 1.6704 1.6704 5.9487 5.9487 8.2604 8.2604 10.5778 10.5778 10.8016 10.8016 k = 0.5207 0.1632-0.0216 ( 2612 PWs) bands (ev): -11.6141 -11.6141 -11.3397 -11.3397 -3.2893 -3.2893 -3.2430 -3.2430 -2.9866 -2.9866 -2.8431 -2.8431 -2.8302 -2.8302 -0.8449 -0.8449 0.5644 0.5644 1.2096 1.2096 1.2857 1.2857 1.5784 1.5784 1.6715 1.6715 5.9362 5.9362 8.2116 8.2116 10.6106 10.6106 10.7936 10.7936 k = 0.5173 0.1621-0.0019 ( 2610 PWs) bands (ev): -11.6187 -11.6187 -11.3423 -11.3423 -3.2899 -3.2899 -3.2438 -3.2438 -2.9879 -2.9879 -2.8425 -2.8425 -2.8305 -2.8305 -0.8368 -0.8368 0.5603 0.5603 1.2277 1.2277 1.3046 1.3046 1.5933 1.5933 1.6738 1.6738 5.9250 5.9250 8.1693 8.1693 10.6377 10.6377 10.7887 10.7887 k = 0.5138 0.1610 0.0177 ( 2610 PWs) bands (ev): -11.6225 -11.6225 -11.3445 -11.3445 -3.2904 -3.2904 -3.2444 -3.2444 -2.9889 -2.9889 -2.8420 -2.8420 -2.8307 -2.8307 -0.8301 -0.8301 0.5567 0.5567 1.2422 1.2422 1.3212 1.3212 1.6040 1.6040 1.6773 1.6773 5.9154 5.9154 8.1340 8.1340 10.6582 10.6582 10.7872 10.7872 k = 0.5104 0.1599 0.0374 ( 2618 PWs) bands (ev): -11.6255 -11.6255 -11.3462 -11.3462 -3.2908 -3.2908 -3.2448 -3.2448 -2.9898 -2.9898 -2.8417 -2.8417 -2.8309 -2.8309 -0.8249 -0.8249 0.5538 0.5538 1.2534 1.2534 1.3348 1.3348 1.6109 1.6109 1.6817 1.6817 5.9076 5.9076 8.1061 8.1061 10.6720 10.6720 10.7888 10.7888 k = 0.5069 0.1589 0.0571 ( 2618 PWs) bands (ev): -11.6277 -11.6277 -11.3474 -11.3474 -3.2911 -3.2911 -3.2452 -3.2452 -2.9903 -2.9903 -2.8414 -2.8414 -2.8310 -2.8310 -0.8212 -0.8212 0.5516 0.5516 1.2612 1.2612 1.3449 1.3449 1.6148 1.6148 1.6858 1.6858 5.9018 5.9018 8.0860 8.0860 10.6800 10.6800 10.7920 10.7920 k = 0.5035 0.1578 0.0767 ( 2614 PWs) bands (ev): -11.6290 -11.6290 -11.3481 -11.3481 -3.2913 -3.2913 -3.2454 -3.2454 -2.9907 -2.9907 -2.8412 -2.8412 -2.8310 -2.8310 -0.8190 -0.8190 0.5503 0.5503 1.2659 1.2659 1.3512 1.3512 1.6167 1.6167 1.6887 1.6887 5.8983 5.8983 8.0739 8.0739 10.6839 10.6839 10.7950 10.7950 k = 0.5000 0.1567 0.0964 ( 2616 PWs) bands (ev): -11.6294 -11.6294 -11.3484 -11.3484 -3.2914 -3.2914 -3.2454 -3.2454 -2.9908 -2.9908 -2.8411 -2.8411 -2.8310 -2.8310 -0.8183 -0.8183 0.5499 0.5499 1.2674 1.2674 1.3533 1.3533 1.6172 1.6172 1.6898 1.6898 5.8971 5.8971 8.0698 8.0698 10.6850 10.6850 10.7962 10.7962 k = 0.5000-0.7194-0.4425 ( 2584 PWs) bands (ev): -11.1554 -11.1554 -11.1429 -11.1429 -3.2653 -3.2653 -3.1651 -3.1651 -2.9642 -2.9642 -2.8072 -2.8072 -2.7537 -2.7537 -1.3913 -1.3913 -0.6881 -0.6881 0.3465 0.3465 0.6318 0.6318 1.0268 1.0268 1.3787 1.3787 5.9175 5.9175 9.1311 9.1311 10.5631 10.5631 11.2910 11.2910 k = 0.5173-0.7106-0.4372 ( 2581 PWs) bands (ev): -11.1559 -11.1559 -11.1424 -11.1424 -3.2653 -3.2653 -3.1651 -3.1651 -2.9642 -2.9642 -2.8071 -2.8071 -2.7538 -2.7538 -1.3926 -1.3926 -0.6886 -0.6886 0.3477 0.3477 0.6310 0.6310 1.0292 1.0292 1.3798 1.3798 5.9157 5.9157 9.1297 9.1297 10.5623 10.5623 11.2891 11.2891 k = 0.5345-0.7019-0.4318 ( 2582 PWs) bands (ev): -11.1571 -11.1571 -11.1412 -11.1412 -3.2653 -3.2653 -3.1650 -3.1650 -2.9642 -2.9642 -2.8071 -2.8071 -2.7539 -2.7539 -1.3965 -1.3965 -0.6902 -0.6902 0.3513 0.3513 0.6286 0.6286 1.0361 1.0361 1.3830 1.3830 5.9103 5.9103 9.1257 9.1257 10.5601 10.5601 11.2833 11.2833 k = 0.5518-0.6932-0.4265 ( 2586 PWs) bands (ev): -11.1588 -11.1588 -11.1395 -11.1395 -3.2653 -3.2653 -3.1650 -3.1650 -2.9642 -2.9642 -2.8070 -2.8070 -2.7541 -2.7541 -1.4029 -1.4029 -0.6929 -0.6929 0.3573 0.3573 0.6248 0.6248 1.0475 1.0475 1.3882 1.3882 5.9015 5.9015 9.1188 9.1188 10.5570 10.5570 11.2737 11.2737 k = 0.5691-0.6845-0.4211 ( 2586 PWs) bands (ev): -11.1608 -11.1608 -11.1376 -11.1376 -3.2654 -3.2654 -3.1648 -3.1648 -2.9642 -2.9642 -2.8069 -2.8069 -2.7543 -2.7543 -1.4115 -1.4115 -0.6968 -0.6968 0.3657 0.3657 0.6196 0.6196 1.0630 1.0630 1.3953 1.3953 5.8894 5.8894 9.1089 9.1089 10.5537 10.5537 11.2602 11.2602 k = 0.5863-0.6758-0.4158 ( 2597 PWs) bands (ev): -11.1631 -11.1631 -11.1355 -11.1355 -3.2655 -3.2655 -3.1648 -3.1648 -2.9642 -2.9642 -2.8068 -2.8068 -2.7546 -2.7546 -1.4220 -1.4220 -0.7020 -0.7020 0.3765 0.3765 0.6132 0.6132 1.0824 1.0824 1.4041 1.4041 5.8742 5.8742 9.0956 9.0956 10.5508 10.5508 11.2392 11.2392 k = 0.6036-0.6671-0.4104 ( 2595 PWs) bands (ev): -11.1654 -11.1654 -11.1332 -11.1332 -3.2656 -3.2656 -3.1646 -3.1646 -2.9642 -2.9642 -2.8066 -2.8066 -2.7549 -2.7549 -1.4342 -1.4342 -0.7086 -0.7086 0.3897 0.3897 0.6060 0.6060 1.1052 1.1052 1.4145 1.4145 5.8561 5.8561 9.0787 9.0787 10.5493 10.5493 11.2066 11.2066 k = 0.6209-0.6584-0.4051 ( 2595 PWs) bands (ev): -11.1678 -11.1678 -11.1309 -11.1309 -3.2656 -3.2656 -3.1644 -3.1644 -2.9641 -2.9641 -2.8064 -2.8064 -2.7553 -2.7553 -1.4476 -1.4476 -0.7166 -0.7166 0.4051 0.4051 0.5981 0.5981 1.1309 1.1309 1.4262 1.4262 5.8353 5.8353 9.0581 9.0581 10.5499 10.5499 11.1687 11.1687 k = 0.6381-0.6497-0.3997 ( 2597 PWs) bands (ev): -11.1704 -11.1704 -11.1285 -11.1285 -3.2658 -3.2658 -3.1642 -3.1642 -2.9641 -2.9641 -2.8062 -2.8062 -2.7558 -2.7558 -1.4620 -1.4620 -0.7261 -0.7261 0.4224 0.4224 0.5900 0.5900 1.1592 1.1592 1.4390 1.4390 5.8123 5.8123 9.0336 9.0336 10.5533 10.5533 11.1277 11.1277 k = 0.6554-0.6410-0.3943 ( 2605 PWs) bands (ev): -11.1730 -11.1730 -11.1261 -11.1261 -3.2659 -3.2659 -3.1639 -3.1639 -2.9640 -2.9640 -2.8060 -2.8060 -2.7563 -2.7563 -1.4771 -1.4771 -0.7368 -0.7368 0.4408 0.4408 0.5821 0.5821 1.1895 1.1895 1.4527 1.4527 5.7874 5.7874 9.0054 9.0054 10.5598 10.5598 11.0848 11.0848 k = 0.6726-0.6323-0.3890 ( 2603 PWs) bands (ev): -11.1757 -11.1757 -11.1236 -11.1236 -3.2660 -3.2660 -3.1637 -3.1637 -2.9640 -2.9640 -2.8057 -2.8057 -2.7567 -2.7567 -1.4923 -1.4923 -0.7487 -0.7487 0.4596 0.4596 0.5754 0.5754 1.2215 1.2215 1.4670 1.4670 5.7610 5.7610 8.9735 8.9735 10.5695 10.5695 11.0413 11.0413 k = 0.6899-0.6236-0.3836 ( 2605 PWs) bands (ev): -11.1784 -11.1784 -11.1211 -11.1211 -3.2661 -3.2661 -3.1634 -3.1634 -2.9638 -2.9638 -2.8054 -2.8054 -2.7572 -2.7572 -1.5077 -1.5077 -0.7616 -0.7616 0.4771 0.4771 0.5712 0.5712 1.2546 1.2546 1.4818 1.4818 5.7334 5.7334 8.9385 8.9385 10.5822 10.5822 10.9983 10.9983 k = 0.7072-0.6149-0.3783 ( 2604 PWs) bands (ev): -11.1813 -11.1813 -11.1185 -11.1185 -3.2663 -3.2663 -3.1630 -3.1630 -2.9637 -2.9637 -2.8051 -2.8051 -2.7577 -2.7577 -1.5227 -1.5227 -0.7753 -0.7753 0.4903 0.4903 0.5721 0.5721 1.2885 1.2885 1.4969 1.4969 5.7052 5.7052 8.9007 8.9007 10.5969 10.5969 10.9572 10.9572 k = 0.7244-0.6062-0.3729 ( 2600 PWs) bands (ev): -11.1842 -11.1842 -11.1159 -11.1159 -3.2664 -3.2664 -3.1627 -3.1627 -2.9635 -2.9635 -2.8048 -2.8048 -2.7582 -2.7582 -1.5373 -1.5373 -0.7896 -0.7896 0.4965 0.4965 0.5806 0.5806 1.3227 1.3227 1.5121 1.5121 5.6767 5.6767 8.8607 8.8607 10.6125 10.6125 10.9197 10.9197 k = 0.7417-0.5975-0.3676 ( 2601 PWs) bands (ev): -11.1872 -11.1872 -11.1133 -11.1133 -3.2665 -3.2665 -3.1623 -3.1623 -2.9634 -2.9634 -2.8045 -2.8045 -2.7586 -2.7586 -1.5512 -1.5512 -0.8041 -0.8041 0.4962 0.4962 0.5960 0.5960 1.3568 1.3568 1.5272 1.5272 5.6483 5.6483 8.8192 8.8192 10.6266 10.6266 10.8882 10.8882 k = 0.7590-0.5888-0.3622 ( 2596 PWs) bands (ev): -11.1902 -11.1902 -11.1107 -11.1107 -3.2667 -3.2667 -3.1619 -3.1619 -2.9631 -2.9631 -2.8041 -2.8041 -2.7591 -2.7591 -1.5642 -1.5642 -0.8187 -0.8187 0.4919 0.4919 0.6152 0.6152 1.3904 1.3904 1.5423 1.5423 5.6206 5.6206 8.7768 8.7768 10.6361 10.6361 10.8657 10.8657 k = 0.7762-0.5801-0.3569 ( 2597 PWs) bands (ev): -11.1934 -11.1934 -11.1080 -11.1080 -3.2668 -3.2668 -3.1615 -3.1615 -2.9629 -2.9629 -2.8038 -2.8038 -2.7595 -2.7595 -1.5762 -1.5762 -0.8332 -0.8332 0.4860 0.4860 0.6356 0.6356 1.4231 1.4231 1.5571 1.5571 5.5938 5.5938 8.7342 8.7342 10.6376 10.6376 10.8549 10.8549 k = 0.7935-0.5714-0.3515 ( 2599 PWs) bands (ev): -11.1966 -11.1966 -11.1053 -11.1053 -3.2670 -3.2670 -3.1611 -3.1611 -2.9627 -2.9627 -2.8035 -2.8035 -2.7598 -2.7598 -1.5871 -1.5871 -0.8472 -0.8472 0.4795 0.4795 0.6556 0.6556 1.4544 1.4544 1.5717 1.5717 5.5686 5.5686 8.6921 8.6921 10.6301 10.6301 10.8557 10.8557 k = 0.8108-0.5627-0.3461 ( 2599 PWs) bands (ev): -11.1998 -11.1998 -11.1027 -11.1027 -3.2671 -3.2671 -3.1607 -3.1607 -2.9624 -2.9624 -2.8033 -2.8033 -2.7601 -2.7601 -1.5967 -1.5967 -0.8607 -0.8607 0.4730 0.4730 0.6744 0.6744 1.4839 1.4839 1.5862 1.5862 5.5451 5.5451 8.6511 8.6511 10.6158 10.6158 10.8627 10.8627 Writing output data file ZnCl2.save init_run : 0.36s CPU 0.60s WALL ( 1 calls) electrons : 90.32s CPU 92.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 90.32s CPU 92.19s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 326 calls) cegterg : 81.56s CPU 82.45s WALL ( 346 calls) Called by sum_band: Called by *egterg: h_psi : 63.08s CPU 63.88s WALL ( 5665 calls) s_psi : 1.65s CPU 1.73s WALL ( 5665 calls) g_psi : 0.07s CPU 0.08s WALL ( 4993 calls) cdiaghg : 18.97s CPU 19.41s WALL ( 5319 calls) cegterg:over : 1.83s CPU 1.71s WALL ( 4993 calls) cegterg:upda : 1.15s CPU 1.18s WALL ( 4993 calls) cegterg:last : 0.93s CPU 0.82s WALL ( 998 calls) cdiaghg:chol : 1.12s CPU 1.03s WALL ( 5319 calls) cdiaghg:inve : 0.43s CPU 0.45s WALL ( 5319 calls) cdiaghg:para : 1.15s CPU 1.19s WALL ( 10638 calls) Called by h_psi: h_psi:vloc : 59.32s CPU 60.03s WALL ( 5665 calls) h_psi:vnl : 3.70s CPU 3.79s WALL ( 5665 calls) add_vuspsi : 2.05s CPU 2.11s WALL ( 5665 calls) General routines calbec : 1.63s CPU 1.67s WALL ( 5665 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 55.93s CPU 56.56s WALL ( 424192 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.13s WALL ( 652 calls) Parallel routines fft_scatter : 13.68s CPU 14.11s WALL ( 424215 calls) PWSCF : 1m40.03s CPU 2m12.57s WALL This run was terminated on: 17: 4:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=