Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:25:56 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./HgBr.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 41 11 3289 1084 160 Max 86 42 12 3295 1105 163 Sum 6181 2969 829 237109 78907 11597 bravais-lattice index = 14 lattice parameter (alat) = 13.7808 a.u. unit-cell volume = 1654.6945 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.780776 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.587589 celldm(5)= -0.587589 celldm(6)= 0.175179 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.175179 0.984537 0.000000 ) a(3) = ( -0.587589 -0.492268 0.642192 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.177930 0.778583 ) b(2) = ( 0.000000 1.015706 0.778583 ) b(3) = ( 0.000000 0.000000 1.557167 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 248 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 2) = ( 0.0000000 0.0000000 0.0228995), wk = 0.0040323 k( 3) = ( 0.0000000 0.0000000 0.0457990), wk = 0.0040323 k( 4) = ( 0.0000000 0.0000000 0.0686985), wk = 0.0040323 k( 5) = ( 0.0000000 0.0000000 0.0915980), wk = 0.0040323 k( 6) = ( 0.0000000 0.0000000 0.1144975), wk = 0.0040323 k( 7) = ( 0.0000000 0.0000000 0.1373970), wk = 0.0040323 k( 8) = ( 0.0000000 0.0000000 0.1602966), wk = 0.0040323 k( 9) = ( 0.0000000 0.0000000 0.1831961), wk = 0.0040323 k( 10) = ( 0.0000000 0.0000000 0.2060956), wk = 0.0040323 k( 11) = ( 0.0000000 0.0000000 0.2289951), wk = 0.0040323 k( 12) = ( 0.0000000 0.0000000 0.2518946), wk = 0.0040323 k( 13) = ( 0.0000000 0.0000000 0.2747941), wk = 0.0040323 k( 14) = ( 0.0000000 0.0000000 0.2976936), wk = 0.0040323 k( 15) = ( 0.0000000 0.0000000 0.3205931), wk = 0.0040323 k( 16) = ( 0.0000000 0.0000000 0.3434926), wk = 0.0040323 k( 17) = ( 0.0000000 0.0000000 0.3663921), wk = 0.0040323 k( 18) = ( 0.0000000 0.0000000 0.3892917), wk = 0.0040323 k( 19) = ( 0.0000000 0.0000000 0.4121912), wk = 0.0040323 k( 20) = ( 0.0000000 0.0000000 0.4350907), wk = 0.0040323 k( 21) = ( 0.0000000 0.0000000 0.4579902), wk = 0.0040323 k( 22) = ( 0.0000000 0.0000000 0.4808897), wk = 0.0040323 k( 23) = ( 0.0000000 0.0000000 0.5037892), wk = 0.0040323 k( 24) = ( 0.0000000 0.0000000 0.5266887), wk = 0.0040323 k( 25) = ( 0.0000000 0.0000000 0.5495882), wk = 0.0040323 k( 26) = ( 0.0000000 0.0000000 0.5724877), wk = 0.0040323 k( 27) = ( 0.0000000 0.0000000 0.5953872), wk = 0.0040323 k( 28) = ( 0.0000000 0.0000000 0.6182867), wk = 0.0040323 k( 29) = ( 0.0000000 0.0000000 0.6411863), wk = 0.0040323 k( 30) = ( 0.0000000 0.0000000 0.6640858), wk = 0.0040323 k( 31) = ( 0.0000000 0.0000000 0.6869853), wk = 0.0040323 k( 32) = ( 0.0000000 0.0000000 0.7098848), wk = 0.0040323 k( 33) = ( 0.0000000 0.0000000 0.7327843), wk = 0.0040323 k( 34) = ( 0.0000000 0.0000000 0.7556838), wk = 0.0040323 k( 35) = ( 0.0000000 0.0000000 0.7785833), wk = 0.0040323 k( 36) = ( 0.0000000 0.0000000 0.7785833), wk = 0.0040323 k( 37) = ( -0.0146223 0.0174537 0.7785833), wk = 0.0040323 k( 38) = ( -0.0292445 0.0349073 0.7785833), wk = 0.0040323 k( 39) = ( -0.0438668 0.0523610 0.7785833), wk = 0.0040323 k( 40) = ( -0.0584891 0.0698147 0.7785833), wk = 0.0040323 k( 41) = ( -0.0731113 0.0872683 0.7785833), wk = 0.0040323 k( 42) = ( -0.0877336 0.1047220 0.7785833), wk = 0.0040323 k( 43) = ( -0.1023559 0.1221757 0.7785833), wk = 0.0040323 k( 44) = ( -0.1169781 0.1396293 0.7785833), wk = 0.0040323 k( 45) = ( -0.1316004 0.1570830 0.7785833), wk = 0.0040323 k( 46) = ( -0.1462227 0.1745367 0.7785833), wk = 0.0040323 k( 47) = ( -0.1608449 0.1919903 0.7785833), wk = 0.0040323 k( 48) = ( -0.1754672 0.2094440 0.7785833), wk = 0.0040323 k( 49) = ( -0.1754672 0.2094440 0.7785833), wk = 0.0040323 k( 50) = ( -0.1856088 0.2215495 0.7627911), wk = 0.0040323 k( 51) = ( -0.1957505 0.2336549 0.7469988), wk = 0.0040323 k( 52) = ( -0.2058921 0.2457604 0.7312066), wk = 0.0040323 k( 53) = ( -0.2160338 0.2578658 0.7154143), wk = 0.0040323 k( 54) = ( -0.2261754 0.2699712 0.6996221), wk = 0.0040323 k( 55) = ( -0.2363171 0.2820767 0.6838299), wk = 0.0040323 k( 56) = ( -0.2464587 0.2941821 0.6680376), wk = 0.0040323 k( 57) = ( -0.2566004 0.3062876 0.6522454), wk = 0.0040323 k( 58) = ( -0.2667420 0.3183930 0.6364532), wk = 0.0040323 k( 59) = ( -0.2768837 0.3304984 0.6206609), wk = 0.0040323 k( 60) = ( -0.2870253 0.3426039 0.6048687), wk = 0.0040323 k( 61) = ( -0.2971670 0.3547093 0.5890764), wk = 0.0040323 k( 62) = ( -0.3073086 0.3668148 0.5732842), wk = 0.0040323 k( 63) = ( -0.3174503 0.3789202 0.5574919), wk = 0.0040323 k( 64) = ( -0.3275919 0.3910257 0.5416997), wk = 0.0040323 k( 65) = ( -0.3377336 0.4031311 0.5259075), wk = 0.0040323 k( 66) = ( -0.3377336 0.4031311 0.5259075), wk = 0.0040323 k( 67) = ( -0.3274992 0.3909150 0.5099709), wk = 0.0040323 k( 68) = ( -0.3172649 0.3786989 0.4940343), wk = 0.0040323 k( 69) = ( -0.3070305 0.3664828 0.4780977), wk = 0.0040323 k( 70) = ( -0.2967962 0.3542667 0.4621611), wk = 0.0040323 k( 71) = ( -0.2865618 0.3420506 0.4462245), wk = 0.0040323 k( 72) = ( -0.2763275 0.3298345 0.4302879), wk = 0.0040323 k( 73) = ( -0.2660931 0.3176184 0.4143513), wk = 0.0040323 k( 74) = ( -0.2558588 0.3054024 0.3984147), wk = 0.0040323 k( 75) = ( -0.2456244 0.2931863 0.3824782), wk = 0.0040323 k( 76) = ( -0.2353901 0.2809702 0.3665416), wk = 0.0040323 k( 77) = ( -0.2251557 0.2687541 0.3506050), wk = 0.0040323 k( 78) = ( -0.2149214 0.2565380 0.3346684), wk = 0.0040323 k( 79) = ( -0.2046870 0.2443219 0.3187318), wk = 0.0040323 k( 80) = ( -0.1944527 0.2321058 0.3027952), wk = 0.0040323 k( 81) = ( -0.1842183 0.2198897 0.2868586), wk = 0.0040323 k( 82) = ( -0.1739840 0.2076736 0.2709220), wk = 0.0040323 k( 83) = ( -0.1637496 0.1954575 0.2549854), wk = 0.0040323 k( 84) = ( -0.1535153 0.1832414 0.2390489), wk = 0.0040323 k( 85) = ( -0.1432809 0.1710253 0.2231123), wk = 0.0040323 k( 86) = ( -0.1330466 0.1588092 0.2071757), wk = 0.0040323 k( 87) = ( -0.1228122 0.1465931 0.1912391), wk = 0.0040323 k( 88) = ( -0.1125779 0.1343770 0.1753025), wk = 0.0040323 k( 89) = ( -0.1023435 0.1221609 0.1593659), wk = 0.0040323 k( 90) = ( -0.0921092 0.1099448 0.1434293), wk = 0.0040323 k( 91) = ( -0.0818748 0.0977288 0.1274927), wk = 0.0040323 k( 92) = ( -0.0716405 0.0855127 0.1115561), wk = 0.0040323 k( 93) = ( -0.0614061 0.0732966 0.0956195), wk = 0.0040323 k( 94) = ( -0.0511718 0.0610805 0.0796830), wk = 0.0040323 k( 95) = ( -0.0409374 0.0488644 0.0637464), wk = 0.0040323 k( 96) = ( -0.0307030 0.0366483 0.0478098), wk = 0.0040323 k( 97) = ( -0.0204687 0.0244322 0.0318732), wk = 0.0040323 k( 98) = ( -0.0102343 0.0122161 0.0159366), wk = 0.0040323 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 101) = ( 0.0172414 0.0144444 0.0000000), wk = 0.0040323 k( 102) = ( 0.0344828 0.0288888 0.0000000), wk = 0.0040323 k( 103) = ( 0.0517241 0.0433332 0.0000000), wk = 0.0040323 k( 104) = ( 0.0689655 0.0577777 0.0000000), wk = 0.0040323 k( 105) = ( 0.0862069 0.0722221 0.0000000), wk = 0.0040323 k( 106) = ( 0.1034483 0.0866665 0.0000000), wk = 0.0040323 k( 107) = ( 0.1206897 0.1011109 0.0000000), wk = 0.0040323 k( 108) = ( 0.1379310 0.1155553 0.0000000), wk = 0.0040323 k( 109) = ( 0.1551724 0.1299997 0.0000000), wk = 0.0040323 k( 110) = ( 0.1724138 0.1444441 0.0000000), wk = 0.0040323 k( 111) = ( 0.1896552 0.1588886 0.0000000), wk = 0.0040323 k( 112) = ( 0.2068966 0.1733330 0.0000000), wk = 0.0040323 k( 113) = ( 0.2241379 0.1877774 -0.0000000), wk = 0.0040323 k( 114) = ( 0.2413793 0.2022218 0.0000000), wk = 0.0040323 k( 115) = ( 0.2586207 0.2166662 0.0000000), wk = 0.0040323 k( 116) = ( 0.2758621 0.2311106 0.0000000), wk = 0.0040323 k( 117) = ( 0.2931034 0.2455551 0.0000000), wk = 0.0040323 k( 118) = ( 0.3103448 0.2599995 0.0000000), wk = 0.0040323 k( 119) = ( 0.3275862 0.2744439 -0.0000000), wk = 0.0040323 k( 120) = ( 0.3448276 0.2888883 -0.0000000), wk = 0.0040323 k( 121) = ( 0.3620690 0.3033327 -0.0000000), wk = 0.0040323 k( 122) = ( 0.3793103 0.3177771 0.0000000), wk = 0.0040323 k( 123) = ( 0.3965517 0.3322215 0.0000000), wk = 0.0040323 k( 124) = ( 0.4137931 0.3466660 0.0000000), wk = 0.0040323 k( 125) = ( 0.4310345 0.3611104 0.0000000), wk = 0.0040323 k( 126) = ( 0.4482759 0.3755548 -0.0000000), wk = 0.0040323 k( 127) = ( 0.4655172 0.3899992 0.0000000), wk = 0.0040323 k( 128) = ( 0.4827586 0.4044436 0.0000000), wk = 0.0040323 k( 129) = ( 0.5000000 0.4188880 0.0000000), wk = 0.0040323 k( 130) = ( 0.5000000 0.4188880 0.0000000), wk = 0.0040323 k( 131) = ( 0.4898583 0.4309935 0.0157922), wk = 0.0040323 k( 132) = ( 0.4797167 0.4430989 0.0315845), wk = 0.0040323 k( 133) = ( 0.4695750 0.4552044 0.0473767), wk = 0.0040323 k( 134) = ( 0.4594334 0.4673098 0.0631690), wk = 0.0040323 k( 135) = ( 0.4492917 0.4794152 0.0789612), wk = 0.0040323 k( 136) = ( 0.4391501 0.4915207 0.0947534), wk = 0.0040323 k( 137) = ( 0.4290084 0.5036261 0.1105457), wk = 0.0040323 k( 138) = ( 0.4188668 0.5157316 0.1263379), wk = 0.0040323 k( 139) = ( 0.4087251 0.5278370 0.1421301), wk = 0.0040323 k( 140) = ( 0.3985835 0.5399425 0.1579224), wk = 0.0040323 k( 141) = ( 0.3884418 0.5520479 0.1737146), wk = 0.0040323 k( 142) = ( 0.3783002 0.5641534 0.1895069), wk = 0.0040323 k( 143) = ( 0.3681585 0.5762588 0.2052991), wk = 0.0040323 k( 144) = ( 0.3580169 0.5883642 0.2210914), wk = 0.0040323 k( 145) = ( 0.3478752 0.6004697 0.2368836), wk = 0.0040323 k( 146) = ( 0.3377336 0.6125751 0.2526758), wk = 0.0040323 k( 147) = ( 0.3377336 0.6125751 0.2526758), wk = 0.0040323 k( 148) = ( 0.3178669 0.6064150 0.2607121), wk = 0.0040323 k( 149) = ( 0.2980002 0.6002549 0.2687483), wk = 0.0040323 k( 150) = ( 0.2781336 0.5940948 0.2767845), wk = 0.0040323 k( 151) = ( 0.2582669 0.5879347 0.2848207), wk = 0.0040323 k( 152) = ( 0.2384002 0.5817745 0.2928570), wk = 0.0040323 k( 153) = ( 0.2185335 0.5756144 0.3008932), wk = 0.0040323 k( 154) = ( 0.1986668 0.5694543 0.3089294), wk = 0.0040323 k( 155) = ( 0.1788001 0.5632942 0.3169656), wk = 0.0040323 k( 156) = ( 0.1589335 0.5571341 0.3250018), wk = 0.0040323 k( 157) = ( 0.1390668 0.5509739 0.3330381), wk = 0.0040323 k( 158) = ( 0.1192001 0.5448138 0.3410743), wk = 0.0040323 k( 159) = ( 0.0993334 0.5386537 0.3491105), wk = 0.0040323 k( 160) = ( 0.0794667 0.5324936 0.3571467), wk = 0.0040323 k( 161) = ( 0.0596001 0.5263335 0.3651830), wk = 0.0040323 k( 162) = ( 0.0397334 0.5201734 0.3732192), wk = 0.0040323 k( 163) = ( 0.0198667 0.5140132 0.3812554), wk = 0.0040323 k( 164) = ( 0.0000000 0.5078531 0.3892917), wk = 0.0040323 k( 165) = ( 0.0000000 0.5078531 0.3892917), wk = 0.0040323 k( 166) = ( 0.0104167 0.4954194 0.4055121), wk = 0.0040323 k( 167) = ( 0.0208333 0.4829857 0.4217326), wk = 0.0040323 k( 168) = ( 0.0312500 0.4705520 0.4379531), wk = 0.0040323 k( 169) = ( 0.0416667 0.4581183 0.4541736), wk = 0.0040323 k( 170) = ( 0.0520833 0.4456846 0.4703941), wk = 0.0040323 k( 171) = ( 0.0625000 0.4332508 0.4866146), wk = 0.0040323 k( 172) = ( 0.0729167 0.4208171 0.5028351), wk = 0.0040323 k( 173) = ( 0.0833333 0.4083834 0.5190555), wk = 0.0040323 k( 174) = ( 0.0937500 0.3959497 0.5352760), wk = 0.0040323 k( 175) = ( 0.1041667 0.3835160 0.5514965), wk = 0.0040323 k( 176) = ( 0.1145833 0.3710823 0.5677170), wk = 0.0040323 k( 177) = ( 0.1250000 0.3586486 0.5839375), wk = 0.0040323 k( 178) = ( 0.1354167 0.3462148 0.6001580), wk = 0.0040323 k( 179) = ( 0.1458333 0.3337811 0.6163784), wk = 0.0040323 k( 180) = ( 0.1562500 0.3213474 0.6325989), wk = 0.0040323 k( 181) = ( 0.1666667 0.3089137 0.6488194), wk = 0.0040323 k( 182) = ( 0.1770833 0.2964800 0.6650399), wk = 0.0040323 k( 183) = ( 0.1875000 0.2840463 0.6812604), wk = 0.0040323 k( 184) = ( 0.1979167 0.2716126 0.6974809), wk = 0.0040323 k( 185) = ( 0.2083333 0.2591789 0.7137014), wk = 0.0040323 k( 186) = ( 0.2187500 0.2467452 0.7299218), wk = 0.0040323 k( 187) = ( 0.2291667 0.2343114 0.7461423), wk = 0.0040323 k( 188) = ( 0.2395833 0.2218777 0.7623628), wk = 0.0040323 k( 189) = ( 0.2500000 0.2094440 0.7785833), wk = 0.0040323 k( 190) = ( 0.2500000 0.2094440 0.7785833), wk = 0.0040323 k( 191) = ( 0.2631579 0.2204674 0.7642027), wk = 0.0040323 k( 192) = ( 0.2763158 0.2314908 0.7498221), wk = 0.0040323 k( 193) = ( 0.2894737 0.2425141 0.7354415), wk = 0.0040323 k( 194) = ( 0.3026316 0.2535375 0.7210609), wk = 0.0040323 k( 195) = ( 0.3157895 0.2645609 0.7066802), wk = 0.0040323 k( 196) = ( 0.3289474 0.2755842 0.6922996), wk = 0.0040323 k( 197) = ( 0.3421053 0.2866076 0.6779190), wk = 0.0040323 k( 198) = ( 0.3552632 0.2976310 0.6635384), wk = 0.0040323 k( 199) = ( 0.3684211 0.3086543 0.6491578), wk = 0.0040323 k( 200) = ( 0.3815789 0.3196777 0.6347772), wk = 0.0040323 k( 201) = ( 0.3947368 0.3307011 0.6203966), wk = 0.0040323 k( 202) = ( 0.4078947 0.3417245 0.6060160), wk = 0.0040323 k( 203) = ( 0.4210526 0.3527478 0.5916353), wk = 0.0040323 k( 204) = ( 0.4342105 0.3637712 0.5772547), wk = 0.0040323 k( 205) = ( 0.4473684 0.3747946 0.5628741), wk = 0.0040323 k( 206) = ( 0.4605263 0.3858179 0.5484935), wk = 0.0040323 k( 207) = ( 0.4736842 0.3968413 0.5341129), wk = 0.0040323 k( 208) = ( 0.4868421 0.4078647 0.5197323), wk = 0.0040323 k( 209) = ( 0.5000000 0.4188880 0.5053517), wk = 0.0040323 k( 210) = ( 0.5000000 0.4188880 0.5053517), wk = 0.0040323 k( 211) = ( 0.5000000 0.4188880 0.4823811), wk = 0.0040323 k( 212) = ( 0.5000000 0.4188880 0.4594106), wk = 0.0040323 k( 213) = ( 0.5000000 0.4188880 0.4364401), wk = 0.0040323 k( 214) = ( 0.5000000 0.4188880 0.4134695), wk = 0.0040323 k( 215) = ( 0.5000000 0.4188880 0.3904990), wk = 0.0040323 k( 216) = ( 0.5000000 0.4188880 0.3675285), wk = 0.0040323 k( 217) = ( 0.5000000 0.4188880 0.3445579), wk = 0.0040323 k( 218) = ( 0.5000000 0.4188880 0.3215874), wk = 0.0040323 k( 219) = ( 0.5000000 0.4188880 0.2986169), wk = 0.0040323 k( 220) = ( 0.5000000 0.4188880 0.2756464), wk = 0.0040323 k( 221) = ( 0.5000000 0.4188880 0.2526758), wk = 0.0040323 k( 222) = ( 0.5000000 0.4188880 0.2297053), wk = 0.0040323 k( 223) = ( 0.5000000 0.4188880 0.2067348), wk = 0.0040323 k( 224) = ( 0.5000000 0.4188880 0.1837642), wk = 0.0040323 k( 225) = ( 0.5000000 0.4188880 0.1607937), wk = 0.0040323 k( 226) = ( 0.5000000 0.4188880 0.1378232), wk = 0.0040323 k( 227) = ( 0.5000000 0.4188880 0.1148527), wk = 0.0040323 k( 228) = ( 0.5000000 0.4188880 0.0918821), wk = 0.0040323 k( 229) = ( 0.5000000 0.4188880 0.0689116), wk = 0.0040323 k( 230) = ( 0.5000000 0.4188880 0.0459411), wk = 0.0040323 k( 231) = ( 0.5000000 0.4188880 0.0229705), wk = 0.0040323 k( 232) = ( 0.5000000 0.4188880 0.0000000), wk = 0.0040323 k( 233) = ( 0.0000000 0.0000000 0.7785833), wk = 0.0040323 k( 234) = ( 0.0166667 0.0139629 0.7785833), wk = 0.0040323 k( 235) = ( 0.0333333 0.0279259 0.7785833), wk = 0.0040323 k( 236) = ( 0.0500000 0.0418888 0.7785833), wk = 0.0040323 k( 237) = ( 0.0666667 0.0558517 0.7785833), wk = 0.0040323 k( 238) = ( 0.0833333 0.0698147 0.7785833), wk = 0.0040323 k( 239) = ( 0.1000000 0.0837776 0.7785833), wk = 0.0040323 k( 240) = ( 0.1166667 0.0977405 0.7785833), wk = 0.0040323 k( 241) = ( 0.1333333 0.1117035 0.7785833), wk = 0.0040323 k( 242) = ( 0.1500000 0.1256664 0.7785833), wk = 0.0040323 k( 243) = ( 0.1666667 0.1396293 0.7785833), wk = 0.0040323 k( 244) = ( 0.1833333 0.1535923 0.7785833), wk = 0.0040323 k( 245) = ( 0.2000000 0.1675552 0.7785833), wk = 0.0040323 k( 246) = ( 0.2166667 0.1815182 0.7785833), wk = 0.0040323 k( 247) = ( 0.2333333 0.1954811 0.7785833), wk = 0.0040323 k( 248) = ( 0.2500000 0.2094440 0.7785833), wk = 0.0040323 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 2) = ( 0.0000000 0.0000000 0.0147059), wk = 0.0040323 k( 3) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0040323 k( 4) = ( 0.0000000 0.0000000 0.0441177), wk = 0.0040323 k( 5) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0040323 k( 6) = ( 0.0000000 0.0000000 0.0735294), wk = 0.0040323 k( 7) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0040323 k( 8) = ( 0.0000000 0.0000000 0.1029412), wk = 0.0040323 k( 9) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0040323 k( 10) = ( 0.0000000 0.0000000 0.1323529), wk = 0.0040323 k( 11) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0040323 k( 12) = ( 0.0000000 0.0000000 0.1617647), wk = 0.0040323 k( 13) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0040323 k( 14) = ( 0.0000000 0.0000000 0.1911765), wk = 0.0040323 k( 15) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0040323 k( 16) = ( 0.0000000 0.0000000 0.2205882), wk = 0.0040323 k( 17) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0040323 k( 18) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0040323 k( 19) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0040323 k( 20) = ( 0.0000000 0.0000000 0.2794118), wk = 0.0040323 k( 21) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0040323 k( 22) = ( 0.0000000 0.0000000 0.3088235), wk = 0.0040323 k( 23) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0040323 k( 24) = ( 0.0000000 0.0000000 0.3382353), wk = 0.0040323 k( 25) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0040323 k( 26) = ( 0.0000000 0.0000000 0.3676471), wk = 0.0040323 k( 27) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0040323 k( 28) = ( 0.0000000 0.0000000 0.3970588), wk = 0.0040323 k( 29) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0040323 k( 30) = ( 0.0000000 0.0000000 0.4264706), wk = 0.0040323 k( 31) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0040323 k( 32) = ( 0.0000000 0.0000000 0.4558823), wk = 0.0040323 k( 33) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0040323 k( 34) = ( 0.0000000 0.0000000 0.4852941), wk = 0.0040323 k( 35) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040323 k( 36) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040323 k( 37) = ( -0.0146223 0.0146223 0.5000000), wk = 0.0040323 k( 38) = ( -0.0292445 0.0292445 0.5000000), wk = 0.0040323 k( 39) = ( -0.0438668 0.0438668 0.5000000), wk = 0.0040323 k( 40) = ( -0.0584891 0.0584891 0.5000000), wk = 0.0040323 k( 41) = ( -0.0731113 0.0731113 0.5000000), wk = 0.0040323 k( 42) = ( -0.0877336 0.0877336 0.5000000), wk = 0.0040323 k( 43) = ( -0.1023559 0.1023559 0.5000000), wk = 0.0040323 k( 44) = ( -0.1169781 0.1169781 0.5000000), wk = 0.0040323 k( 45) = ( -0.1316004 0.1316004 0.5000000), wk = 0.0040323 k( 46) = ( -0.1462227 0.1462227 0.5000000), wk = 0.0040323 k( 47) = ( -0.1608449 0.1608449 0.5000000), wk = 0.0040323 k( 48) = ( -0.1754672 0.1754672 0.5000000), wk = 0.0040323 k( 49) = ( -0.1754672 0.1754672 0.5000000), wk = 0.0040323 k( 50) = ( -0.1856088 0.1856088 0.4898583), wk = 0.0040323 k( 51) = ( -0.1957505 0.1957505 0.4797167), wk = 0.0040323 k( 52) = ( -0.2058921 0.2058921 0.4695750), wk = 0.0040323 k( 53) = ( -0.2160338 0.2160338 0.4594334), wk = 0.0040323 k( 54) = ( -0.2261754 0.2261754 0.4492917), wk = 0.0040323 k( 55) = ( -0.2363171 0.2363171 0.4391501), wk = 0.0040323 k( 56) = ( -0.2464587 0.2464587 0.4290084), wk = 0.0040323 k( 57) = ( -0.2566004 0.2566004 0.4188668), wk = 0.0040323 k( 58) = ( -0.2667420 0.2667420 0.4087251), wk = 0.0040323 k( 59) = ( -0.2768837 0.2768837 0.3985835), wk = 0.0040323 k( 60) = ( -0.2870253 0.2870253 0.3884418), wk = 0.0040323 k( 61) = ( -0.2971670 0.2971670 0.3783002), wk = 0.0040323 k( 62) = ( -0.3073086 0.3073086 0.3681585), wk = 0.0040323 k( 63) = ( -0.3174503 0.3174503 0.3580169), wk = 0.0040323 k( 64) = ( -0.3275919 0.3275919 0.3478752), wk = 0.0040323 k( 65) = ( -0.3377336 0.3377336 0.3377336), wk = 0.0040323 k( 66) = ( -0.3377336 0.3377336 0.3377336), wk = 0.0040323 k( 67) = ( -0.3274992 0.3274992 0.3274992), wk = 0.0040323 k( 68) = ( -0.3172649 0.3172649 0.3172649), wk = 0.0040323 k( 69) = ( -0.3070305 0.3070305 0.3070305), wk = 0.0040323 k( 70) = ( -0.2967962 0.2967962 0.2967962), wk = 0.0040323 k( 71) = ( -0.2865618 0.2865618 0.2865618), wk = 0.0040323 k( 72) = ( -0.2763275 0.2763275 0.2763275), wk = 0.0040323 k( 73) = ( -0.2660931 0.2660931 0.2660931), wk = 0.0040323 k( 74) = ( -0.2558588 0.2558588 0.2558588), wk = 0.0040323 k( 75) = ( -0.2456244 0.2456244 0.2456244), wk = 0.0040323 k( 76) = ( -0.2353901 0.2353901 0.2353901), wk = 0.0040323 k( 77) = ( -0.2251557 0.2251557 0.2251557), wk = 0.0040323 k( 78) = ( -0.2149214 0.2149214 0.2149214), wk = 0.0040323 k( 79) = ( -0.2046870 0.2046870 0.2046870), wk = 0.0040323 k( 80) = ( -0.1944527 0.1944527 0.1944527), wk = 0.0040323 k( 81) = ( -0.1842183 0.1842183 0.1842183), wk = 0.0040323 k( 82) = ( -0.1739840 0.1739840 0.1739840), wk = 0.0040323 k( 83) = ( -0.1637496 0.1637496 0.1637496), wk = 0.0040323 k( 84) = ( -0.1535153 0.1535153 0.1535153), wk = 0.0040323 k( 85) = ( -0.1432809 0.1432809 0.1432809), wk = 0.0040323 k( 86) = ( -0.1330466 0.1330466 0.1330466), wk = 0.0040323 k( 87) = ( -0.1228122 0.1228122 0.1228122), wk = 0.0040323 k( 88) = ( -0.1125779 0.1125779 0.1125779), wk = 0.0040323 k( 89) = ( -0.1023435 0.1023435 0.1023435), wk = 0.0040323 k( 90) = ( -0.0921092 0.0921092 0.0921092), wk = 0.0040323 k( 91) = ( -0.0818748 0.0818748 0.0818748), wk = 0.0040323 k( 92) = ( -0.0716405 0.0716405 0.0716405), wk = 0.0040323 k( 93) = ( -0.0614061 0.0614061 0.0614061), wk = 0.0040323 k( 94) = ( -0.0511718 0.0511718 0.0511718), wk = 0.0040323 k( 95) = ( -0.0409374 0.0409374 0.0409374), wk = 0.0040323 k( 96) = ( -0.0307030 0.0307030 0.0307030), wk = 0.0040323 k( 97) = ( -0.0204687 0.0204687 0.0204687), wk = 0.0040323 k( 98) = ( -0.0102343 0.0102343 0.0102343), wk = 0.0040323 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 101) = ( 0.0172414 0.0172414 -0.0172414), wk = 0.0040323 k( 102) = ( 0.0344828 0.0344828 -0.0344828), wk = 0.0040323 k( 103) = ( 0.0517241 0.0517241 -0.0517241), wk = 0.0040323 k( 104) = ( 0.0689655 0.0689655 -0.0689655), wk = 0.0040323 k( 105) = ( 0.0862069 0.0862069 -0.0862069), wk = 0.0040323 k( 106) = ( 0.1034483 0.1034483 -0.1034483), wk = 0.0040323 k( 107) = ( 0.1206897 0.1206897 -0.1206897), wk = 0.0040323 k( 108) = ( 0.1379310 0.1379310 -0.1379310), wk = 0.0040323 k( 109) = ( 0.1551724 0.1551724 -0.1551724), wk = 0.0040323 k( 110) = ( 0.1724138 0.1724138 -0.1724138), wk = 0.0040323 k( 111) = ( 0.1896552 0.1896552 -0.1896552), wk = 0.0040323 k( 112) = ( 0.2068966 0.2068966 -0.2068966), wk = 0.0040323 k( 113) = ( 0.2241379 0.2241379 -0.2241379), wk = 0.0040323 k( 114) = ( 0.2413793 0.2413793 -0.2413793), wk = 0.0040323 k( 115) = ( 0.2586207 0.2586207 -0.2586207), wk = 0.0040323 k( 116) = ( 0.2758621 0.2758621 -0.2758621), wk = 0.0040323 k( 117) = ( 0.2931034 0.2931034 -0.2931034), wk = 0.0040323 k( 118) = ( 0.3103448 0.3103448 -0.3103448), wk = 0.0040323 k( 119) = ( 0.3275862 0.3275862 -0.3275862), wk = 0.0040323 k( 120) = ( 0.3448276 0.3448276 -0.3448276), wk = 0.0040323 k( 121) = ( 0.3620690 0.3620690 -0.3620690), wk = 0.0040323 k( 122) = ( 0.3793103 0.3793103 -0.3793103), wk = 0.0040323 k( 123) = ( 0.3965517 0.3965517 -0.3965517), wk = 0.0040323 k( 124) = ( 0.4137931 0.4137931 -0.4137931), wk = 0.0040323 k( 125) = ( 0.4310345 0.4310345 -0.4310345), wk = 0.0040323 k( 126) = ( 0.4482759 0.4482759 -0.4482759), wk = 0.0040323 k( 127) = ( 0.4655172 0.4655172 -0.4655172), wk = 0.0040323 k( 128) = ( 0.4827586 0.4827586 -0.4827586), wk = 0.0040323 k( 129) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0040323 k( 130) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0040323 k( 131) = ( 0.4898583 0.5101417 -0.4898584), wk = 0.0040323 k( 132) = ( 0.4797167 0.5202833 -0.4797167), wk = 0.0040323 k( 133) = ( 0.4695750 0.5304250 -0.4695751), wk = 0.0040323 k( 134) = ( 0.4594334 0.5405666 -0.4594334), wk = 0.0040323 k( 135) = ( 0.4492917 0.5507082 -0.4492917), wk = 0.0040323 k( 136) = ( 0.4391501 0.5608499 -0.4391501), wk = 0.0040323 k( 137) = ( 0.4290084 0.5709915 -0.4290084), wk = 0.0040323 k( 138) = ( 0.4188668 0.5811332 -0.4188668), wk = 0.0040323 k( 139) = ( 0.4087251 0.5912749 -0.4087252), wk = 0.0040323 k( 140) = ( 0.3985835 0.6014165 -0.3985835), wk = 0.0040323 k( 141) = ( 0.3884418 0.6115582 -0.3884418), wk = 0.0040323 k( 142) = ( 0.3783002 0.6216998 -0.3783002), wk = 0.0040323 k( 143) = ( 0.3681585 0.6318415 -0.3681585), wk = 0.0040323 k( 144) = ( 0.3580169 0.6419831 -0.3580169), wk = 0.0040323 k( 145) = ( 0.3478752 0.6521248 -0.3478752), wk = 0.0040323 k( 146) = ( 0.3377336 0.6622664 -0.3377336), wk = 0.0040323 k( 147) = ( 0.3377336 0.6622664 -0.3377336), wk = 0.0040323 k( 148) = ( 0.3178669 0.6527213 -0.3178669), wk = 0.0040323 k( 149) = ( 0.2980002 0.6431762 -0.2980002), wk = 0.0040323 k( 150) = ( 0.2781336 0.6336312 -0.2781335), wk = 0.0040323 k( 151) = ( 0.2582669 0.6240861 -0.2582669), wk = 0.0040323 k( 152) = ( 0.2384002 0.6145410 -0.2384002), wk = 0.0040323 k( 153) = ( 0.2185335 0.6049959 -0.2185335), wk = 0.0040323 k( 154) = ( 0.1986668 0.5954508 -0.1986668), wk = 0.0040323 k( 155) = ( 0.1788001 0.5859058 -0.1788001), wk = 0.0040323 k( 156) = ( 0.1589335 0.5763607 -0.1589335), wk = 0.0040323 k( 157) = ( 0.1390668 0.5668156 -0.1390668), wk = 0.0040323 k( 158) = ( 0.1192001 0.5572705 -0.1192001), wk = 0.0040323 k( 159) = ( 0.0993334 0.5477254 -0.0993334), wk = 0.0040323 k( 160) = ( 0.0794667 0.5381803 -0.0794667), wk = 0.0040323 k( 161) = ( 0.0596001 0.5286352 -0.0596001), wk = 0.0040323 k( 162) = ( 0.0397334 0.5190902 -0.0397334), wk = 0.0040323 k( 163) = ( 0.0198667 0.5095451 -0.0198667), wk = 0.0040323 k( 164) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0040323 k( 165) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0040323 k( 166) = ( 0.0104167 0.4895833 0.0104167), wk = 0.0040323 k( 167) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0040323 k( 168) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0040323 k( 169) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0040323 k( 170) = ( 0.0520833 0.4479167 0.0520833), wk = 0.0040323 k( 171) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0040323 k( 172) = ( 0.0729167 0.4270833 0.0729167), wk = 0.0040323 k( 173) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0040323 k( 174) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0040323 k( 175) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0040323 k( 176) = ( 0.1145833 0.3854167 0.1145833), wk = 0.0040323 k( 177) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0040323 k( 178) = ( 0.1354167 0.3645833 0.1354167), wk = 0.0040323 k( 179) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0040323 k( 180) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0040323 k( 181) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0040323 k( 182) = ( 0.1770833 0.3229167 0.1770833), wk = 0.0040323 k( 183) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0040323 k( 184) = ( 0.1979167 0.3020833 0.1979167), wk = 0.0040323 k( 185) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0040323 k( 186) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0040323 k( 187) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0040323 k( 188) = ( 0.2395833 0.2604167 0.2395833), wk = 0.0040323 k( 189) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0040323 k( 190) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0040323 k( 191) = ( 0.2631579 0.2631579 0.2276070), wk = 0.0040323 k( 192) = ( 0.2763158 0.2763158 0.2052140), wk = 0.0040323 k( 193) = ( 0.2894737 0.2894737 0.1828210), wk = 0.0040323 k( 194) = ( 0.3026316 0.3026316 0.1604280), wk = 0.0040323 k( 195) = ( 0.3157895 0.3157895 0.1380349), wk = 0.0040323 k( 196) = ( 0.3289474 0.3289474 0.1156419), wk = 0.0040323 k( 197) = ( 0.3421053 0.3421053 0.0932489), wk = 0.0040323 k( 198) = ( 0.3552632 0.3552632 0.0708559), wk = 0.0040323 k( 199) = ( 0.3684211 0.3684210 0.0484629), wk = 0.0040323 k( 200) = ( 0.3815789 0.3815789 0.0260699), wk = 0.0040323 k( 201) = ( 0.3947368 0.3947368 0.0036769), wk = 0.0040323 k( 202) = ( 0.4078947 0.4078947 -0.0187161), wk = 0.0040323 k( 203) = ( 0.4210526 0.4210526 -0.0411091), wk = 0.0040323 k( 204) = ( 0.4342105 0.4342105 -0.0635021), wk = 0.0040323 k( 205) = ( 0.4473684 0.4473684 -0.0858952), wk = 0.0040323 k( 206) = ( 0.4605263 0.4605263 -0.1082882), wk = 0.0040323 k( 207) = ( 0.4736842 0.4736842 -0.1306812), wk = 0.0040323 k( 208) = ( 0.4868421 0.4868421 -0.1530742), wk = 0.0040323 k( 209) = ( 0.5000000 0.5000000 -0.1754672), wk = 0.0040323 k( 210) = ( 0.5000000 0.5000000 -0.1754672), wk = 0.0040323 k( 211) = ( 0.5000000 0.5000000 -0.1902187), wk = 0.0040323 k( 212) = ( 0.5000000 0.5000000 -0.2049702), wk = 0.0040323 k( 213) = ( 0.5000000 0.5000000 -0.2197217), wk = 0.0040323 k( 214) = ( 0.5000000 0.5000000 -0.2344731), wk = 0.0040323 k( 215) = ( 0.5000000 0.5000000 -0.2492246), wk = 0.0040323 k( 216) = ( 0.5000000 0.5000000 -0.2639761), wk = 0.0040323 k( 217) = ( 0.5000000 0.5000000 -0.2787276), wk = 0.0040323 k( 218) = ( 0.5000000 0.5000000 -0.2934791), wk = 0.0040323 k( 219) = ( 0.5000000 0.5000000 -0.3082306), wk = 0.0040323 k( 220) = ( 0.5000000 0.5000000 -0.3229821), wk = 0.0040323 k( 221) = ( 0.5000000 0.5000000 -0.3377336), wk = 0.0040323 k( 222) = ( 0.5000000 0.5000000 -0.3524851), wk = 0.0040323 k( 223) = ( 0.5000000 0.5000000 -0.3672366), wk = 0.0040323 k( 224) = ( 0.5000000 0.5000000 -0.3819881), wk = 0.0040323 k( 225) = ( 0.5000000 0.5000000 -0.3967396), wk = 0.0040323 k( 226) = ( 0.5000000 0.5000000 -0.4114910), wk = 0.0040323 k( 227) = ( 0.5000000 0.5000000 -0.4262425), wk = 0.0040323 k( 228) = ( 0.5000000 0.5000000 -0.4409940), wk = 0.0040323 k( 229) = ( 0.5000000 0.5000000 -0.4557455), wk = 0.0040323 k( 230) = ( 0.5000000 0.5000000 -0.4704970), wk = 0.0040323 k( 231) = ( 0.5000000 0.5000000 -0.4852485), wk = 0.0040323 k( 232) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0040323 k( 233) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040323 k( 234) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0040323 k( 235) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0040323 k( 236) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0040323 k( 237) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0040323 k( 238) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0040323 k( 239) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0040323 k( 240) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0040323 k( 241) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0040323 k( 242) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0040323 k( 243) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0040323 k( 244) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0040323 k( 245) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0040323 k( 246) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0040323 k( 247) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0040323 k( 248) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0040323 Dense grid: 237109 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 78907 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 280, 46) NL pseudopotentials 0.21 Mb ( 140, 96) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3295) G-vector shells 0.01 Mb ( 1538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 280, 184) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.13 Mb ( 96, 2, 46) The potential is recalculated from file : ./HgBr.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.4 secs Computing kpt #: 3 total cpu time spent up to now is 5.4 secs Computing kpt #: 4 total cpu time spent up to now is 6.5 secs Computing kpt #: 5 total cpu time spent up to now is 7.6 secs Computing kpt #: 6 total cpu time spent up to now is 8.6 secs Computing kpt #: 7 total cpu time spent up to now is 9.7 secs Computing kpt #: 8 total cpu time spent up to now is 10.8 secs Computing kpt #: 9 total cpu time spent up to now is 11.9 secs Computing kpt #: 10 total cpu time spent up to now is 13.0 secs Computing kpt #: 11 total cpu time spent up to now is 14.2 secs Computing kpt #: 12 total cpu time spent up to now is 15.3 secs Computing kpt #: 13 total cpu time spent up to now is 16.3 secs Computing kpt #: 14 total cpu time spent up to now is 17.4 secs Computing kpt #: 15 total cpu time spent up to now is 18.4 secs Computing kpt #: 16 total cpu time spent up to now is 19.5 secs Computing kpt #: 17 total cpu time spent up to now is 20.5 secs Computing kpt #: 18 total cpu time spent up to now is 21.5 secs Computing kpt #: 19 total cpu time spent up to now is 22.5 secs Computing kpt #: 20 total cpu time spent up to now is 23.5 secs Computing kpt #: 21 total cpu time spent up to now is 24.5 secs Computing kpt #: 22 total cpu time spent up to now is 25.5 secs Computing kpt #: 23 total cpu time spent up to now is 26.5 secs Computing kpt #: 24 total cpu time spent up to now is 27.4 secs Computing kpt #: 25 total cpu time spent up to now is 28.4 secs Computing kpt #: 26 total cpu time spent up to now is 29.4 secs Computing kpt #: 27 total cpu time spent up to now is 30.3 secs Computing kpt #: 28 total cpu time spent up to now is 31.3 secs Computing kpt #: 29 total cpu time spent up to now is 32.3 secs Computing kpt #: 30 total cpu time spent up to now is 33.3 secs Computing kpt #: 31 total cpu time spent up to now is 34.2 secs Computing kpt #: 32 total cpu time spent up to now is 35.1 secs Computing kpt #: 33 total cpu time spent up to now is 36.1 secs Computing kpt #: 34 total cpu time spent up to now is 37.0 secs Computing kpt #: 35 total cpu time spent up to now is 37.9 secs Computing kpt #: 36 total cpu time spent up to now is 38.9 secs Computing kpt #: 37 total cpu time spent up to now is 39.8 secs Computing kpt #: 38 total cpu time spent up to now is 40.7 secs Computing kpt #: 39 total cpu time spent up to now is 41.6 secs Computing kpt #: 40 total cpu time spent up to now is 42.5 secs Computing kpt #: 41 total cpu time spent up to now is 43.5 secs Computing kpt #: 42 total cpu time spent up to now is 44.4 secs Computing kpt #: 43 total cpu time spent up to now is 45.3 secs Computing kpt #: 44 total cpu time spent up to now is 46.1 secs Computing kpt #: 45 total cpu time spent up to now is 47.0 secs Computing kpt #: 46 total cpu time spent up to now is 47.8 secs Computing kpt #: 47 total cpu time spent up to now is 48.7 secs Computing kpt #: 48 total cpu time spent up to now is 49.5 secs Computing kpt #: 49 total cpu time spent up to now is 50.3 secs Computing kpt #: 50 total cpu time spent up to now is 51.1 secs Computing kpt #: 51 total cpu time spent up to now is 51.9 secs Computing kpt #: 52 total cpu time spent up to now is 52.7 secs Computing kpt #: 53 total cpu time spent up to now is 53.6 secs Computing kpt #: 54 total cpu time spent up to now is 54.4 secs Computing kpt #: 55 total cpu time spent up to now is 55.3 secs Computing kpt #: 56 total cpu time spent up to now is 56.1 secs Computing kpt #: 57 total cpu time spent up to now is 57.0 secs Computing kpt #: 58 total cpu time spent up to now is 57.8 secs Computing kpt #: 59 total cpu time spent up to now is 58.7 secs Computing kpt #: 60 total cpu time spent up to now is 59.6 secs Computing kpt #: 61 total cpu time spent up to now is 60.4 secs Computing kpt #: 62 total cpu time spent up to now is 61.3 secs Computing kpt #: 63 total cpu time spent up to now is 62.2 secs Computing kpt #: 64 total cpu time spent up to now is 63.1 secs Computing kpt #: 65 total cpu time spent up to now is 64.1 secs Computing kpt #: 66 total cpu time spent up to now is 65.0 secs Computing kpt #: 67 total cpu time spent up to now is 65.9 secs Computing kpt #: 68 total cpu time spent up to now is 66.7 secs Computing kpt #: 69 total cpu time spent up to now is 67.6 secs Computing kpt #: 70 total cpu time spent up to now is 68.4 secs Computing kpt #: 71 total cpu time spent up to now is 69.3 secs Computing kpt #: 72 total cpu time spent up to now is 70.1 secs Computing kpt #: 73 total cpu time spent up to now is 71.0 secs Computing kpt #: 74 total cpu time spent up to now is 71.8 secs Computing kpt #: 75 total cpu time spent up to now is 72.6 secs Computing kpt #: 76 total cpu time spent up to now is 73.5 secs Computing kpt #: 77 total cpu time spent up to now is 74.3 secs Computing kpt #: 78 total cpu time spent up to now is 75.1 secs Computing kpt #: 79 total cpu time spent up to now is 75.9 secs Computing kpt #: 80 total cpu time spent up to now is 76.7 secs Computing kpt #: 81 total cpu time spent up to now is 77.5 secs Computing kpt #: 82 total cpu time spent up to now is 78.4 secs Computing kpt #: 83 total cpu time spent up to now is 79.3 secs Computing kpt #: 84 total cpu time spent up to now is 80.3 secs Computing kpt #: 85 total cpu time spent up to now is 81.4 secs Computing kpt #: 86 total cpu time spent up to now is 82.4 secs Computing kpt #: 87 total cpu time spent up to now is 83.5 secs Computing kpt #: 88 total cpu time spent up to now is 84.6 secs Computing kpt #: 89 total cpu time spent up to now is 85.6 secs Computing kpt #: 90 total cpu time spent up to now is 86.9 secs Computing kpt #: 91 total cpu time spent up to now is 88.1 secs Computing kpt #: 92 total cpu time spent up to now is 89.2 secs Computing kpt #: 93 total cpu time spent up to now is 90.3 secs Computing kpt #: 94 total cpu time spent up to now is 91.3 secs Computing kpt #: 95 total cpu time spent up to now is 92.4 secs Computing kpt #: 96 total cpu time spent up to now is 93.5 secs Computing kpt #: 97 total cpu time spent up to now is 94.5 secs Computing kpt #: 98 total cpu time spent up to now is 95.5 secs Computing kpt #: 99 total cpu time spent up to now is 96.6 secs Computing kpt #: 100 total cpu time spent up to now is 97.6 secs Computing kpt #: 101 total cpu time spent up to now is 98.6 secs Computing kpt #: 102 total cpu time spent up to now is 99.7 secs Computing kpt #: 103 total cpu time spent up to now is 100.8 secs Computing kpt #: 104 total cpu time spent up to now is 101.8 secs Computing kpt #: 105 total cpu time spent up to now is 102.9 secs Computing kpt #: 106 total cpu time spent up to now is 104.0 secs Computing kpt #: 107 total cpu time spent up to now is 105.2 secs Computing kpt #: 108 total cpu time spent up to now is 106.3 secs Computing kpt #: 109 total cpu time spent up to now is 107.4 secs Computing kpt #: 110 total cpu time spent up to now is 108.6 secs Computing kpt #: 111 total cpu time spent up to now is 109.6 secs Computing kpt #: 112 total cpu time spent up to now is 110.8 secs Computing kpt #: 113 total cpu time spent up to now is 111.9 secs Computing kpt #: 114 total cpu time spent up to now is 113.0 secs Computing kpt #: 115 total cpu time spent up to now is 114.1 secs Computing kpt #: 116 total cpu time spent up to now is 115.2 secs Computing kpt #: 117 total cpu time spent up to now is 116.3 secs Computing kpt #: 118 total cpu time spent up to now is 117.3 secs Computing kpt #: 119 total cpu time spent up to now is 118.4 secs Computing kpt #: 120 total cpu time spent up to now is 119.4 secs Computing kpt #: 121 total cpu time spent up to now is 120.4 secs Computing kpt #: 122 total cpu time spent up to now is 121.4 secs Computing kpt #: 123 total cpu time spent up to now is 122.4 secs Computing kpt #: 124 total cpu time spent up to now is 123.4 secs Computing kpt #: 125 total cpu time spent up to now is 124.4 secs Computing kpt #: 126 total cpu time spent up to now is 125.3 secs Computing kpt #: 127 total cpu time spent up to now is 126.3 secs Computing kpt #: 128 total cpu time spent up to now is 127.2 secs Computing kpt #: 129 total cpu time spent up to now is 128.2 secs Computing kpt #: 130 total cpu time spent up to now is 129.1 secs Computing kpt #: 131 total cpu time spent up to now is 130.0 secs Computing kpt #: 132 total cpu time spent up to now is 131.0 secs Computing kpt #: 133 total cpu time spent up to now is 131.9 secs Computing kpt #: 134 total cpu time spent up to now is 132.9 secs Computing kpt #: 135 total cpu time spent up to now is 133.8 secs Computing kpt #: 136 total cpu time spent up to now is 134.8 secs Computing kpt #: 137 total cpu time spent up to now is 135.7 secs Computing kpt #: 138 total cpu time spent up to now is 136.7 secs Computing kpt #: 139 total cpu time spent up to now is 137.6 secs Computing kpt #: 140 total cpu time spent up to now is 138.6 secs Computing kpt #: 141 total cpu time spent up to now is 139.6 secs Computing kpt #: 142 total cpu time spent up to now is 140.5 secs Computing kpt #: 143 total cpu time spent up to now is 141.5 secs Computing kpt #: 144 total cpu time spent up to now is 142.4 secs Computing kpt #: 145 total cpu time spent up to now is 143.4 secs Computing kpt #: 146 total cpu time spent up to now is 144.3 secs Computing kpt #: 147 total cpu time spent up to now is 145.3 secs Computing kpt #: 148 total cpu time spent up to now is 146.2 secs Computing kpt #: 149 total cpu time spent up to now is 147.2 secs Computing kpt #: 150 total cpu time spent up to now is 148.1 secs Computing kpt #: 151 total cpu time spent up to now is 149.1 secs Computing kpt #: 152 total cpu time spent up to now is 150.0 secs Computing kpt #: 153 total cpu time spent up to now is 151.0 secs Computing kpt #: 154 total cpu time spent up to now is 151.9 secs Computing kpt #: 155 total cpu time spent up to now is 152.8 secs Computing kpt #: 156 total cpu time spent up to now is 153.7 secs Computing kpt #: 157 total cpu time spent up to now is 154.5 secs Computing kpt #: 158 total cpu time spent up to now is 155.4 secs Computing kpt #: 159 total cpu time spent up to now is 156.3 secs Computing kpt #: 160 total cpu time spent up to now is 157.1 secs Computing kpt #: 161 total cpu time spent up to now is 158.0 secs Computing kpt #: 162 total cpu time spent up to now is 158.9 secs Computing kpt #: 163 total cpu time spent up to now is 159.7 secs Computing kpt #: 164 total cpu time spent up to now is 160.6 secs Computing kpt #: 165 total cpu time spent up to now is 161.5 secs Computing kpt #: 166 total cpu time spent up to now is 162.3 secs Computing kpt #: 167 total cpu time spent up to now is 163.2 secs Computing kpt #: 168 total cpu time spent up to now is 164.0 secs Computing kpt #: 169 total cpu time spent up to now is 164.9 secs Computing kpt #: 170 total cpu time spent up to now is 165.7 secs Computing kpt #: 171 total cpu time spent up to now is 166.6 secs Computing kpt #: 172 total cpu time spent up to now is 167.6 secs Computing kpt #: 173 total cpu time spent up to now is 168.4 secs Computing kpt #: 174 total cpu time spent up to now is 169.3 secs Computing kpt #: 175 total cpu time spent up to now is 170.3 secs Computing kpt #: 176 total cpu time spent up to now is 171.3 secs Computing kpt #: 177 total cpu time spent up to now is 172.2 secs Computing kpt #: 178 total cpu time spent up to now is 173.0 secs Computing kpt #: 179 total cpu time spent up to now is 173.9 secs Computing kpt #: 180 total cpu time spent up to now is 174.8 secs Computing kpt #: 181 total cpu time spent up to now is 175.7 secs Computing kpt #: 182 total cpu time spent up to now is 176.5 secs Computing kpt #: 183 total cpu time spent up to now is 177.4 secs Computing kpt #: 184 total cpu time spent up to now is 178.3 secs Computing kpt #: 185 total cpu time spent up to now is 179.1 secs Computing kpt #: 186 total cpu time spent up to now is 180.0 secs Computing kpt #: 187 total cpu time spent up to now is 180.8 secs Computing kpt #: 188 total cpu time spent up to now is 181.6 secs Computing kpt #: 189 total cpu time spent up to now is 182.4 secs Computing kpt #: 190 total cpu time spent up to now is 183.3 secs Computing kpt #: 191 total cpu time spent up to now is 184.1 secs Computing kpt #: 192 total cpu time spent up to now is 185.0 secs Computing kpt #: 193 total cpu time spent up to now is 185.8 secs Computing kpt #: 194 total cpu time spent up to now is 186.6 secs Computing kpt #: 195 total cpu time spent up to now is 187.5 secs Computing kpt #: 196 total cpu time spent up to now is 188.4 secs Computing kpt #: 197 total cpu time spent up to now is 189.2 secs Computing kpt #: 198 total cpu time spent up to now is 190.1 secs Computing kpt #: 199 total cpu time spent up to now is 190.9 secs Computing kpt #: 200 total cpu time spent up to now is 191.7 secs Computing kpt #: 201 total cpu time spent up to now is 192.6 secs Computing kpt #: 202 total cpu time spent up to now is 193.4 secs Computing kpt #: 203 total cpu time spent up to now is 194.2 secs Computing kpt #: 204 total cpu time spent up to now is 195.1 secs Computing kpt #: 205 total cpu time spent up to now is 195.9 secs Computing kpt #: 206 total cpu time spent up to now is 196.7 secs Computing kpt #: 207 total cpu time spent up to now is 197.6 secs Computing kpt #: 208 total cpu time spent up to now is 198.4 secs Computing kpt #: 209 total cpu time spent up to now is 199.2 secs Computing kpt #: 210 total cpu time spent up to now is 200.0 secs Computing kpt #: 211 total cpu time spent up to now is 200.8 secs Computing kpt #: 212 total cpu time spent up to now is 201.6 secs Computing kpt #: 213 total cpu time spent up to now is 202.5 secs Computing kpt #: 214 total cpu time spent up to now is 203.3 secs Computing kpt #: 215 total cpu time spent up to now is 204.1 secs Computing kpt #: 216 total cpu time spent up to now is 205.0 secs Computing kpt #: 217 total cpu time spent up to now is 205.8 secs Computing kpt #: 218 total cpu time spent up to now is 206.7 secs Computing kpt #: 219 total cpu time spent up to now is 207.5 secs Computing kpt #: 220 total cpu time spent up to now is 208.4 secs Computing kpt #: 221 total cpu time spent up to now is 209.2 secs Computing kpt #: 222 total cpu time spent up to now is 210.2 secs Computing kpt #: 223 total cpu time spent up to now is 211.1 secs Computing kpt #: 224 total cpu time spent up to now is 212.1 secs Computing kpt #: 225 total cpu time spent up to now is 213.0 secs Computing kpt #: 226 total cpu time spent up to now is 214.0 secs Computing kpt #: 227 total cpu time spent up to now is 214.9 secs Computing kpt #: 228 total cpu time spent up to now is 215.9 secs Computing kpt #: 229 total cpu time spent up to now is 216.8 secs Computing kpt #: 230 total cpu time spent up to now is 217.8 secs Computing kpt #: 231 total cpu time spent up to now is 218.8 secs Computing kpt #: 232 total cpu time spent up to now is 219.7 secs Computing kpt #: 233 total cpu time spent up to now is 220.6 secs Computing kpt #: 234 total cpu time spent up to now is 221.5 secs Computing kpt #: 235 total cpu time spent up to now is 222.4 secs Computing kpt #: 236 total cpu time spent up to now is 223.3 secs Computing kpt #: 237 total cpu time spent up to now is 224.3 secs Computing kpt #: 238 total cpu time spent up to now is 225.2 secs Computing kpt #: 239 total cpu time spent up to now is 226.1 secs Computing kpt #: 240 total cpu time spent up to now is 226.9 secs Computing kpt #: 241 total cpu time spent up to now is 227.7 secs Computing kpt #: 242 total cpu time spent up to now is 228.6 secs Computing kpt #: 243 total cpu time spent up to now is 229.5 secs Computing kpt #: 244 total cpu time spent up to now is 230.3 secs Computing kpt #: 245 total cpu time spent up to now is 231.2 secs Computing kpt #: 246 total cpu time spent up to now is 232.0 secs Computing kpt #: 247 total cpu time spent up to now is 232.9 secs Computing kpt #: 248 total cpu time spent up to now is 233.7 secs ethr = 2.63E-08, avg # of iterations = 22.6 total cpu time spent up to now is 233.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -14.1877 -14.1877 -13.9663 -13.9663 -8.2286 -8.2286 -7.7075 -7.7075 -7.4761 -7.4761 -7.3577 -7.3577 -6.1051 -6.1051 -6.0112 -6.0112 -5.5721 -5.5721 -5.5712 -5.5712 -5.3801 -5.3801 -5.2911 -5.2911 -4.1844 -4.1844 -3.1735 -3.1735 -2.5842 -2.5842 -1.8565 -1.8565 -1.7645 -1.7645 -1.5340 -1.5340 -1.4333 -1.4333 2.2281 2.2281 2.8252 2.8252 3.5676 3.5676 4.3328 4.3328 k = 0.0000 0.0000 0.0229 ( 9875 PWs) bands (ev): -14.1877 -14.1877 -13.9663 -13.9663 -8.2286 -8.2286 -7.7075 -7.7075 -7.4761 -7.4761 -7.3577 -7.3577 -6.1051 -6.1051 -6.0112 -6.0112 -5.5722 -5.5722 -5.5711 -5.5711 -5.3801 -5.3801 -5.2911 -5.2911 -4.1844 -4.1844 -3.1736 -3.1736 -2.5840 -2.5840 -1.8567 -1.8567 -1.7642 -1.7642 -1.5342 -1.5342 -1.4331 -1.4331 2.2282 2.2282 2.8233 2.8233 3.5636 3.5636 4.3390 4.3390 k = 0.0000 0.0000 0.0458 ( 9883 PWs) bands (ev): -14.1876 -14.1876 -13.9664 -13.9664 -8.2286 -8.2286 -7.7076 -7.7076 -7.4761 -7.4761 -7.3577 -7.3577 -6.1051 -6.1051 -6.0112 -6.0112 -5.5724 -5.5724 -5.5709 -5.5709 -5.3801 -5.3801 -5.2910 -5.2910 -4.1846 -4.1846 -3.1738 -3.1738 -2.5834 -2.5834 -1.8573 -1.8573 -1.7634 -1.7634 -1.5348 -1.5348 -1.4324 -1.4324 2.2283 2.2283 2.8177 2.8177 3.5519 3.5519 4.3569 4.3569 k = 0.0000 0.0000 0.0687 ( 9874 PWs) bands (ev): -14.1875 -14.1875 -13.9665 -13.9665 -8.2286 -8.2286 -7.7076 -7.7076 -7.4762 -7.4762 -7.3577 -7.3577 -6.1051 -6.1051 -6.0113 -6.0113 -5.5727 -5.5727 -5.5708 -5.5708 -5.3801 -5.3801 -5.2909 -5.2909 -4.1849 -4.1849 -3.1742 -3.1742 -2.5825 -2.5825 -1.8584 -1.8584 -1.7621 -1.7621 -1.5358 -1.5358 -1.4312 -1.4312 2.2285 2.2285 2.8086 2.8086 3.5339 3.5339 4.3845 4.3845 k = 0.0000 0.0000 0.0916 ( 9866 PWs) bands (ev): -14.1873 -14.1873 -13.9666 -13.9666 -8.2286 -8.2286 -7.7077 -7.7077 -7.4762 -7.4762 -7.3576 -7.3576 -6.1050 -6.1050 -6.0113 -6.0113 -5.5731 -5.5731 -5.5706 -5.5706 -5.3801 -5.3801 -5.2908 -5.2908 -4.1853 -4.1853 -3.1747 -3.1747 -2.5811 -2.5811 -1.8598 -1.8598 -1.7603 -1.7603 -1.5372 -1.5372 -1.4295 -1.4295 2.2287 2.2287 2.7965 2.7965 3.5115 3.5115 4.4192 4.4192 k = 0.0000 0.0000 0.1145 ( 9880 PWs) bands (ev): -14.1871 -14.1871 -13.9668 -13.9668 -8.2286 -8.2286 -7.7078 -7.7078 -7.4762 -7.4762 -7.3576 -7.3576 -6.1050 -6.1050 -6.0113 -6.0113 -5.5734 -5.5734 -5.5704 -5.5704 -5.3801 -5.3801 -5.2906 -5.2906 -4.1858 -4.1858 -3.1753 -3.1753 -2.5794 -2.5794 -1.8617 -1.8617 -1.7582 -1.7582 -1.5391 -1.5391 -1.4273 -1.4273 2.2290 2.2290 2.7819 2.7819 3.4862 3.4862 4.4581 4.4581 k = 0.0000 0.0000 0.1374 ( 9880 PWs) bands (ev): -14.1869 -14.1869 -13.9670 -13.9670 -8.2286 -8.2286 -7.7078 -7.7078 -7.4762 -7.4762 -7.3576 -7.3576 -6.1050 -6.1050 -6.0114 -6.0114 -5.5738 -5.5738 -5.5703 -5.5703 -5.3802 -5.3802 -5.2904 -5.2904 -4.1864 -4.1864 -3.1761 -3.1761 -2.5773 -2.5773 -1.8641 -1.8641 -1.7557 -1.7557 -1.5413 -1.5413 -1.4246 -1.4246 2.2293 2.2293 2.7653 2.7653 3.4594 3.4594 4.4983 4.4983 k = 0.0000 0.0000 0.1603 ( 9882 PWs) bands (ev): -14.1866 -14.1866 -13.9673 -13.9673 -8.2286 -8.2286 -7.7079 -7.7079 -7.4763 -7.4763 -7.3575 -7.3575 -6.1049 -6.1049 -6.0114 -6.0114 -5.5742 -5.5742 -5.5702 -5.5702 -5.3802 -5.3802 -5.2901 -5.2901 -4.1871 -4.1871 -3.1769 -3.1769 -2.5748 -2.5748 -1.8671 -1.8671 -1.7531 -1.7531 -1.5440 -1.5440 -1.4214 -1.4214 2.2296 2.2296 2.7475 2.7475 3.4322 3.4322 4.5368 4.5368 k = 0.0000 0.0000 0.1832 ( 9906 PWs) bands (ev): -14.1862 -14.1862 -13.9675 -13.9675 -8.2286 -8.2286 -7.7081 -7.7081 -7.4763 -7.4763 -7.3575 -7.3575 -6.1049 -6.1049 -6.0115 -6.0115 -5.5746 -5.5746 -5.5701 -5.5701 -5.3803 -5.3803 -5.2898 -5.2898 -4.1877 -4.1877 -3.1777 -3.1777 -2.5720 -2.5720 -1.8706 -1.8706 -1.7503 -1.7503 -1.5471 -1.5471 -1.4177 -1.4177 2.2299 2.2299 2.7292 2.7292 3.4054 3.4054 4.5712 4.5712 k = 0.0000 0.0000 0.2061 ( 9904 PWs) bands (ev): -14.1859 -14.1859 -13.9679 -13.9679 -8.2286 -8.2286 -7.7082 -7.7082 -7.4764 -7.4764 -7.3574 -7.3574 -6.1048 -6.1048 -6.0116 -6.0116 -5.5750 -5.5750 -5.5700 -5.5700 -5.3803 -5.3803 -5.2895 -5.2895 -4.1884 -4.1884 -3.1786 -3.1786 -2.5689 -2.5689 -1.8747 -1.8747 -1.7475 -1.7475 -1.5507 -1.5507 -1.4135 -1.4135 2.2300 2.2300 2.7109 2.7109 3.3794 3.3794 4.5996 4.5996 k = 0.0000 0.0000 0.2290 ( 9896 PWs) bands (ev): -14.1855 -14.1855 -13.9682 -13.9682 -8.2286 -8.2286 -7.7083 -7.7083 -7.4764 -7.4764 -7.3573 -7.3573 -6.1048 -6.1048 -6.0117 -6.0117 -5.5754 -5.5754 -5.5699 -5.5699 -5.3803 -5.3803 -5.2891 -5.2891 -4.1890 -4.1890 -3.1795 -3.1795 -2.5654 -2.5654 -1.8796 -1.8796 -1.7447 -1.7447 -1.5546 -1.5546 -1.4088 -1.4088 2.2300 2.2300 2.6934 2.6934 3.3547 3.3547 4.6211 4.6211 k = 0.0000 0.0000 0.2519 ( 9884 PWs) bands (ev): -14.1851 -14.1851 -13.9686 -13.9686 -8.2285 -8.2285 -7.7085 -7.7085 -7.4765 -7.4765 -7.3573 -7.3573 -6.1047 -6.1047 -6.0117 -6.0117 -5.5759 -5.5759 -5.5698 -5.5698 -5.3804 -5.3804 -5.2887 -5.2887 -4.1896 -4.1896 -3.1804 -3.1804 -2.5617 -2.5617 -1.8852 -1.8852 -1.7421 -1.7421 -1.5589 -1.5589 -1.4037 -1.4037 2.2299 2.2299 2.6771 2.6771 3.3314 3.3314 4.6357 4.6357 k = 0.0000 0.0000 0.2748 ( 9880 PWs) bands (ev): -14.1846 -14.1846 -13.9690 -13.9690 -8.2285 -8.2285 -7.7087 -7.7087 -7.4765 -7.4765 -7.3572 -7.3572 -6.1046 -6.1046 -6.0118 -6.0118 -5.5763 -5.5763 -5.5698 -5.5698 -5.3804 -5.3804 -5.2883 -5.2883 -4.1902 -4.1902 -3.1812 -3.1812 -2.5576 -2.5576 -1.8917 -1.8917 -1.7397 -1.7397 -1.5636 -1.5636 -1.3981 -1.3981 2.2295 2.2295 2.6625 2.6625 3.3097 3.3097 4.6442 4.6442 k = 0.0000 0.0000 0.2977 ( 9890 PWs) bands (ev): -14.1841 -14.1841 -13.9694 -13.9694 -8.2285 -8.2285 -7.7088 -7.7088 -7.4766 -7.4766 -7.3571 -7.3571 -6.1045 -6.1045 -6.0119 -6.0119 -5.5767 -5.5767 -5.5697 -5.5697 -5.3804 -5.3804 -5.2879 -5.2879 -4.1906 -4.1906 -3.1819 -3.1819 -2.5533 -2.5533 -1.8990 -1.8990 -1.7375 -1.7375 -1.5684 -1.5684 -1.3921 -1.3921 2.2289 2.2289 2.6499 2.6499 3.2898 3.2898 4.6478 4.6478 k = 0.0000 0.0000 0.3206 ( 9882 PWs) bands (ev): -14.1837 -14.1837 -13.9698 -13.9698 -8.2285 -8.2285 -7.7090 -7.7090 -7.4766 -7.4766 -7.3570 -7.3570 -6.1044 -6.1044 -6.0121 -6.0121 -5.5772 -5.5772 -5.5697 -5.5697 -5.3805 -5.3805 -5.2874 -5.2874 -4.1910 -4.1910 -3.1826 -3.1826 -2.5487 -2.5487 -1.9073 -1.9073 -1.7356 -1.7356 -1.5735 -1.5735 -1.3858 -1.3858 2.2280 2.2280 2.6395 2.6395 3.2719 3.2719 4.6480 4.6480 k = 0.0000 0.0000 0.3435 ( 9882 PWs) bands (ev): -14.1832 -14.1832 -13.9702 -13.9702 -8.2284 -8.2284 -7.7092 -7.7092 -7.4767 -7.4767 -7.3569 -7.3569 -6.1043 -6.1043 -6.0122 -6.0122 -5.5776 -5.5776 -5.5697 -5.5697 -5.3805 -5.3805 -5.2870 -5.2870 -4.1912 -4.1912 -3.1832 -3.1832 -2.5439 -2.5439 -1.9166 -1.9166 -1.7340 -1.7340 -1.5786 -1.5786 -1.3793 -1.3793 2.2268 2.2268 2.6314 2.6314 3.2561 3.2561 4.6458 4.6458 k = 0.0000 0.0000 0.3664 ( 9904 PWs) bands (ev): -14.1827 -14.1827 -13.9707 -13.9707 -8.2284 -8.2284 -7.7094 -7.7094 -7.4768 -7.4768 -7.3568 -7.3568 -6.1042 -6.1042 -6.0123 -6.0123 -5.5780 -5.5780 -5.5696 -5.5696 -5.3805 -5.3805 -5.2865 -5.2865 -4.1913 -4.1913 -3.1836 -3.1836 -2.5388 -2.5388 -1.9268 -1.9268 -1.7327 -1.7327 -1.5838 -1.5838 -1.3726 -1.3726 2.2253 2.2253 2.6256 2.6256 3.2424 3.2424 4.6423 4.6423 k = 0.0000 0.0000 0.3893 ( 9902 PWs) bands (ev): -14.1821 -14.1821 -13.9711 -13.9711 -8.2284 -8.2284 -7.7095 -7.7095 -7.4768 -7.4768 -7.3567 -7.3567 -6.1041 -6.1041 -6.0124 -6.0124 -5.5785 -5.5785 -5.5696 -5.5696 -5.3805 -5.3805 -5.2861 -5.2861 -4.1913 -4.1913 -3.1840 -3.1840 -2.5336 -2.5336 -1.9380 -1.9380 -1.7317 -1.7317 -1.5888 -1.5888 -1.3658 -1.3658 2.2235 2.2235 2.6219 2.6219 3.2312 3.2312 4.6381 4.6381 k = 0.0000 0.0000 0.4122 ( 9910 PWs) bands (ev): -14.1816 -14.1816 -13.9716 -13.9716 -8.2284 -8.2284 -7.7097 -7.7097 -7.4769 -7.4769 -7.3566 -7.3566 -6.1039 -6.1039 -6.0125 -6.0125 -5.5789 -5.5789 -5.5696 -5.5696 -5.3805 -5.3805 -5.2856 -5.2856 -4.1911 -4.1911 -3.1842 -3.1842 -2.5282 -2.5282 -1.9501 -1.9501 -1.7311 -1.7311 -1.5937 -1.5937 -1.3590 -1.3590 2.2213 2.2213 2.6202 2.6202 3.2225 3.2225 4.6337 4.6337 k = 0.0000 0.0000 0.4351 ( 9908 PWs) bands (ev): -14.1811 -14.1811 -13.9720 -13.9720 -8.2284 -8.2284 -7.7099 -7.7099 -7.4769 -7.4769 -7.3565 -7.3565 -6.1038 -6.1038 -6.0127 -6.0127 -5.5793 -5.5793 -5.5696 -5.5696 -5.3805 -5.3805 -5.2852 -5.2852 -4.1908 -4.1908 -3.1843 -3.1843 -2.5227 -2.5227 -1.9630 -1.9630 -1.7307 -1.7307 -1.5984 -1.5984 -1.3523 -1.3523 2.2188 2.2188 2.6202 2.6202 3.2164 3.2164 4.6295 4.6295 k = 0.0000 0.0000 0.4580 ( 9916 PWs) bands (ev): -14.1806 -14.1806 -13.9724 -13.9724 -8.2284 -8.2284 -7.7101 -7.7101 -7.4770 -7.4770 -7.3564 -7.3564 -6.1037 -6.1037 -6.0128 -6.0128 -5.5796 -5.5796 -5.5695 -5.5695 -5.3805 -5.3805 -5.2847 -5.2847 -4.1903 -4.1903 -3.1843 -3.1843 -2.5170 -2.5170 -1.9767 -1.9767 -1.7305 -1.7305 -1.6029 -1.6029 -1.3457 -1.3457 2.2161 2.2161 2.6215 2.6215 3.2130 3.2130 4.6256 4.6256 k = 0.0000 0.0000 0.4809 ( 9900 PWs) bands (ev): -14.1801 -14.1801 -13.9729 -13.9729 -8.2283 -8.2283 -7.7102 -7.7102 -7.4770 -7.4770 -7.3563 -7.3563 -6.1035 -6.1035 -6.0129 -6.0129 -5.5800 -5.5800 -5.5695 -5.5695 -5.3804 -5.3804 -5.2843 -5.2843 -4.1897 -4.1897 -3.1842 -3.1842 -2.5113 -2.5113 -1.9909 -1.9909 -1.7306 -1.7306 -1.6070 -1.6070 -1.3393 -1.3393 2.2131 2.2131 2.6238 2.6238 3.2124 3.2124 4.6222 4.6222 k = 0.0000 0.0000 0.5038 ( 9904 PWs) bands (ev): -14.1797 -14.1797 -13.9733 -13.9733 -8.2283 -8.2283 -7.7104 -7.7104 -7.4771 -7.4771 -7.3562 -7.3562 -6.1034 -6.1034 -6.0130 -6.0130 -5.5803 -5.5803 -5.5695 -5.5695 -5.3804 -5.3804 -5.2839 -5.2839 -4.1890 -4.1890 -3.1840 -3.1840 -2.5055 -2.5055 -2.0055 -2.0055 -1.7308 -1.7308 -1.6108 -1.6108 -1.3333 -1.3333 2.2099 2.2099 2.6268 2.6268 3.2145 3.2145 4.6192 4.6192 k = 0.0000 0.0000 0.5267 ( 9900 PWs) bands (ev): -14.1792 -14.1792 -13.9737 -13.9737 -8.2283 -8.2283 -7.7106 -7.7106 -7.4771 -7.4771 -7.3561 -7.3561 -6.1033 -6.1033 -6.0132 -6.0132 -5.5807 -5.5807 -5.5694 -5.5694 -5.3804 -5.3804 -5.2835 -5.2835 -4.1882 -4.1882 -3.1837 -3.1837 -2.4998 -2.4998 -2.0203 -2.0203 -1.7312 -1.7312 -1.6142 -1.6142 -1.3275 -1.3275 2.2067 2.2067 2.6301 2.6301 3.2192 3.2192 4.6166 4.6166 k = 0.0000 0.0000 0.5496 ( 9892 PWs) bands (ev): -14.1788 -14.1788 -13.9740 -13.9740 -8.2283 -8.2283 -7.7107 -7.7107 -7.4772 -7.4772 -7.3560 -7.3560 -6.1031 -6.1031 -6.0133 -6.0133 -5.5810 -5.5810 -5.5694 -5.5694 -5.3803 -5.3803 -5.2831 -5.2831 -4.1874 -4.1874 -3.1834 -3.1834 -2.4941 -2.4941 -2.0350 -2.0350 -1.7317 -1.7317 -1.6173 -1.6173 -1.3222 -1.3222 2.2034 2.2034 2.6335 2.6335 3.2261 3.2261 4.6143 4.6143 k = 0.0000 0.0000 0.5725 ( 9880 PWs) bands (ev): -14.1784 -14.1784 -13.9744 -13.9744 -8.2283 -8.2283 -7.7108 -7.7108 -7.4772 -7.4772 -7.3559 -7.3559 -6.1030 -6.1030 -6.0134 -6.0134 -5.5813 -5.5813 -5.5694 -5.5694 -5.3803 -5.3803 -5.2827 -5.2827 -4.1865 -4.1865 -3.1830 -3.1830 -2.4885 -2.4885 -2.0495 -2.0495 -1.7323 -1.7323 -1.6200 -1.6200 -1.3173 -1.3173 2.2001 2.2001 2.6367 2.6367 3.2351 3.2351 4.6122 4.6122 k = 0.0000 0.0000 0.5954 ( 9870 PWs) bands (ev): -14.1780 -14.1780 -13.9747 -13.9747 -8.2283 -8.2283 -7.7110 -7.7110 -7.4772 -7.4772 -7.3558 -7.3558 -6.1029 -6.1029 -6.0135 -6.0135 -5.5815 -5.5815 -5.5693 -5.5693 -5.3802 -5.3802 -5.2824 -5.2824 -4.1856 -4.1856 -3.1826 -3.1826 -2.4830 -2.4830 -2.0635 -2.0635 -1.7329 -1.7329 -1.6224 -1.6224 -1.3129 -1.3129 2.1969 2.1969 2.6396 2.6396 3.2455 3.2455 4.6104 4.6104 k = 0.0000 0.0000 0.6183 ( 9882 PWs) bands (ev): -14.1777 -14.1777 -13.9750 -13.9750 -8.2282 -8.2282 -7.7111 -7.7111 -7.4773 -7.4773 -7.3557 -7.3557 -6.1028 -6.1028 -6.0136 -6.0136 -5.5817 -5.5817 -5.5693 -5.5693 -5.3802 -5.3802 -5.2821 -5.2821 -4.1847 -4.1847 -3.1821 -3.1821 -2.4779 -2.4779 -2.0767 -2.0767 -1.7335 -1.7335 -1.6244 -1.6244 -1.3089 -1.3089 2.1939 2.1939 2.6421 2.6421 3.2568 3.2568 4.6087 4.6087 k = 0.0000 0.0000 0.6412 ( 9884 PWs) bands (ev): -14.1774 -14.1774 -13.9752 -13.9752 -8.2282 -8.2282 -7.7112 -7.7112 -7.4773 -7.4773 -7.3557 -7.3557 -6.1027 -6.1027 -6.0136 -6.0136 -5.5819 -5.5819 -5.5692 -5.5692 -5.3802 -5.3802 -5.2819 -5.2819 -4.1838 -4.1838 -3.1817 -3.1817 -2.4730 -2.4730 -2.0888 -2.0888 -1.7341 -1.7341 -1.6262 -1.6262 -1.3055 -1.3055 2.1911 2.1911 2.6442 2.6442 3.2685 3.2685 4.6071 4.6071 k = 0.0000 0.0000 0.6641 ( 9892 PWs) bands (ev): -14.1772 -14.1772 -13.9755 -13.9755 -8.2282 -8.2282 -7.7113 -7.7113 -7.4773 -7.4773 -7.3556 -7.3556 -6.1026 -6.1026 -6.0137 -6.0137 -5.5821 -5.5821 -5.5692 -5.5692 -5.3801 -5.3801 -5.2817 -5.2817 -4.1831 -4.1831 -3.1813 -3.1813 -2.4687 -2.4687 -2.0997 -2.0997 -1.7346 -1.7346 -1.6276 -1.6276 -1.3026 -1.3026 2.1886 2.1886 2.6458 2.6458 3.2798 3.2798 4.6057 4.6057 k = 0.0000 0.0000 0.6870 ( 9884 PWs) bands (ev): -14.1770 -14.1770 -13.9756 -13.9756 -8.2282 -8.2282 -7.7113 -7.7113 -7.4773 -7.4773 -7.3556 -7.3556 -6.1025 -6.1025 -6.0138 -6.0138 -5.5823 -5.5823 -5.5692 -5.5692 -5.3801 -5.3801 -5.2815 -5.2815 -4.1824 -4.1824 -3.1810 -3.1810 -2.4649 -2.4649 -2.1089 -2.1089 -1.7351 -1.7351 -1.6288 -1.6288 -1.3002 -1.3002 2.1865 2.1865 2.6471 2.6471 3.2901 3.2901 4.6044 4.6044 k = 0.0000 0.0000 0.7099 ( 9860 PWs) bands (ev): -14.1768 -14.1768 -13.9758 -13.9758 -8.2282 -8.2282 -7.7114 -7.7114 -7.4773 -7.4773 -7.3555 -7.3555 -6.1025 -6.1025 -6.0138 -6.0138 -5.5824 -5.5824 -5.5692 -5.5692 -5.3801 -5.3801 -5.2813 -5.2813 -4.1819 -4.1819 -3.1807 -3.1807 -2.4618 -2.4618 -2.1165 -2.1165 -1.7355 -1.7355 -1.6297 -1.6297 -1.2983 -1.2983 2.1849 2.1849 2.6481 2.6481 3.2989 3.2989 4.6034 4.6034 k = 0.0000 0.0000 0.7328 ( 9864 PWs) bands (ev): -14.1767 -14.1767 -13.9759 -13.9759 -8.2282 -8.2282 -7.7114 -7.7114 -7.4773 -7.4773 -7.3555 -7.3555 -6.1024 -6.1024 -6.0139 -6.0139 -5.5825 -5.5825 -5.5691 -5.5691 -5.3801 -5.3801 -5.2812 -5.2812 -4.1815 -4.1815 -3.1805 -3.1805 -2.4595 -2.4595 -2.1220 -2.1220 -1.7357 -1.7357 -1.6303 -1.6303 -1.2970 -1.2970 2.1836 2.1836 2.6487 2.6487 3.3056 3.3056 4.6026 4.6026 k = 0.0000 0.0000 0.7557 ( 9872 PWs) bands (ev): -14.1766 -14.1766 -13.9759 -13.9759 -8.2282 -8.2282 -7.7115 -7.7115 -7.4773 -7.4773 -7.3555 -7.3555 -6.1024 -6.1024 -6.0139 -6.0139 -5.5825 -5.5825 -5.5691 -5.5691 -5.3801 -5.3801 -5.2812 -5.2812 -4.1812 -4.1812 -3.1804 -3.1804 -2.4580 -2.4580 -2.1254 -2.1254 -1.7359 -1.7359 -1.6307 -1.6307 -1.2962 -1.2962 2.1829 2.1829 2.6490 2.6490 3.3097 3.3097 4.6021 4.6021 k = 0.0000 0.0000 0.7786 ( 9872 PWs) bands (ev): -14.1766 -14.1766 -13.9760 -13.9760 -8.2282 -8.2282 -7.7115 -7.7115 -7.4773 -7.4773 -7.3555 -7.3555 -6.1024 -6.1024 -6.0139 -6.0139 -5.5825 -5.5825 -5.5691 -5.5691 -5.3801 -5.3801 -5.2811 -5.2811 -4.1811 -4.1811 -3.1803 -3.1803 -2.4576 -2.4576 -2.1265 -2.1265 -1.7360 -1.7360 -1.6308 -1.6308 -1.2960 -1.2960 2.1826 2.1826 2.6492 2.6492 3.3111 3.3111 4.6019 4.6019 k = 0.0000 0.0000 0.7786 ( 9872 PWs) bands (ev): -14.1766 -14.1766 -13.9760 -13.9760 -8.2282 -8.2282 -7.7115 -7.7115 -7.4773 -7.4773 -7.3555 -7.3555 -6.1024 -6.1024 -6.0139 -6.0139 -5.5825 -5.5825 -5.5691 -5.5691 -5.3801 -5.3801 -5.2811 -5.2811 -4.1811 -4.1811 -3.1803 -3.1803 -2.4576 -2.4576 -2.1265 -2.1265 -1.7360 -1.7360 -1.6308 -1.6308 -1.2960 -1.2960 2.1826 2.1826 2.6492 2.6492 3.3111 3.3111 4.6019 4.6019 k =-0.0146 0.0175 0.7786 ( 9874 PWs) bands (ev): -14.1766 -14.1766 -13.9760 -13.9760 -8.2282 -8.2282 -7.7115 -7.7115 -7.4773 -7.4773 -7.3555 -7.3555 -6.1024 -6.1024 -6.0139 -6.0139 -5.5826 -5.5826 -5.5691 -5.5691 -5.3801 -5.3801 -5.2811 -5.2811 -4.1813 -4.1813 -3.1805 -3.1805 -2.4574 -2.4574 -2.1264 -2.1264 -1.7354 -1.7354 -1.6309 -1.6309 -1.2959 -1.2959 2.1824 2.1824 2.6486 2.6486 3.3112 3.3112 4.6018 4.6018 k =-0.0292 0.0349 0.7786 ( 9870 PWs) bands (ev): -14.1765 -14.1765 -13.9761 -13.9761 -8.2282 -8.2282 -7.7115 -7.7115 -7.4774 -7.4774 -7.3555 -7.3555 -6.1024 -6.1024 -6.0139 -6.0139 -5.5826 -5.5826 -5.5691 -5.5691 -5.3801 -5.3801 -5.2810 -5.2810 -4.1818 -4.1818 -3.1809 -3.1809 -2.4570 -2.4570 -2.1259 -2.1259 -1.7336 -1.7336 -1.6313 -1.6313 -1.2956 -1.2956 2.1819 2.1819 2.6472 2.6472 3.3113 3.3113 4.6015 4.6015 k =-0.0439 0.0524 0.7786 ( 9858 PWs) bands (ev): -14.1764 -14.1764 -13.9762 -13.9762 -8.2282 -8.2282 -7.7115 -7.7115 -7.4774 -7.4774 -7.3555 -7.3555 -6.1024 -6.1024 -6.0139 -6.0139 -5.5828 -5.5828 -5.5691 -5.5691 -5.3801 -5.3801 -5.2809 -5.2809 -4.1826 -4.1826 -3.1816 -3.1816 -2.4563 -2.4563 -2.1252 -2.1252 -1.7307 -1.7307 -1.6320 -1.6320 -1.2951 -1.2951 2.1811 2.1811 2.6448 2.6448 3.3116 3.3116 4.6009 4.6009 k =-0.0585 0.0698 0.7786 ( 9860 PWs) bands (ev): -14.1763 -14.1763 -13.9763 -13.9763 -8.2282 -8.2282 -7.7116 -7.7116 -7.4774 -7.4774 -7.3555 -7.3555 -6.1023 -6.1023 -6.0139 -6.0139 -5.5830 -5.5830 -5.5691 -5.5691 -5.3802 -5.3802 -5.2808 -5.2808 -4.1837 -4.1837 -3.1826 -3.1826 -2.4553 -2.4553 -2.1241 -2.1241 -1.7267 -1.7267 -1.6330 -1.6330 -1.2943 -1.2943 2.1799 2.1799 2.6419 2.6419 3.3122 3.3122 4.6000 4.6000 k =-0.0731 0.0873 0.7786 ( 9856 PWs) bands (ev): -14.1761 -14.1761 -13.9765 -13.9765 -8.2282 -8.2282 -7.7117 -7.7117 -7.4774 -7.4774 -7.3555 -7.3555 -6.1023 -6.1023 -6.0140 -6.0140 -5.5833 -5.5833 -5.5691 -5.5691 -5.3803 -5.3803 -5.2806 -5.2806 -4.1852 -4.1852 -3.1839 -3.1839 -2.4541 -2.4541 -2.1228 -2.1228 -1.7216 -1.7216 -1.6344 -1.6344 -1.2934 -1.2934 2.1783 2.1783 2.6386 2.6386 3.3133 3.3133 4.5988 4.5988 k =-0.0877 0.1047 0.7786 ( 9864 PWs) bands (ev): -14.1759 -14.1759 -13.9768 -13.9768 -8.2282 -8.2282 -7.7117 -7.7117 -7.4775 -7.4775 -7.3555 -7.3555 -6.1023 -6.1023 -6.0140 -6.0140 -5.5836 -5.5836 -5.5691 -5.5691 -5.3804 -5.3804 -5.2803 -5.2803 -4.1868 -4.1868 -3.1853 -3.1853 -2.4525 -2.4525 -2.1213 -2.1213 -1.7157 -1.7157 -1.6362 -1.6362 -1.2923 -1.2923 2.1763 2.1763 2.6353 2.6353 3.3152 3.3152 4.5973 4.5973 k =-0.1024 0.1222 0.7786 ( 9876 PWs) bands (ev): -14.1756 -14.1756 -13.9770 -13.9770 -8.2282 -8.2282 -7.7118 -7.7118 -7.4775 -7.4775 -7.3555 -7.3555 -6.1022 -6.1022 -6.0140 -6.0140 -5.5840 -5.5840 -5.5691 -5.5691 -5.3805 -5.3805 -5.2800 -5.2800 -4.1887 -4.1887 -3.1869 -3.1869 -2.4507 -2.4507 -2.1196 -2.1196 -1.7091 -1.7091 -1.6383 -1.6383 -1.2909 -1.2909 2.1739 2.1739 2.6324 2.6324 3.3180 3.3180 4.5956 4.5956 k =-0.1170 0.1396 0.7786 ( 9870 PWs) bands (ev): -14.1753 -14.1753 -13.9773 -13.9773 -8.2282 -8.2282 -7.7119 -7.7119 -7.4776 -7.4776 -7.3555 -7.3555 -6.1022 -6.1022 -6.0141 -6.0141 -5.5844 -5.5844 -5.5691 -5.5691 -5.3806 -5.3806 -5.2797 -5.2797 -4.1908 -4.1908 -3.1887 -3.1887 -2.4487 -2.4487 -2.1177 -2.1177 -1.7018 -1.7018 -1.6409 -1.6409 -1.2893 -1.2893 2.1710 2.1710 2.6304 2.6304 3.3218 3.3218 4.5940 4.5940 k =-0.1316 0.1571 0.7786 ( 9878 PWs) bands (ev): -14.1750 -14.1750 -13.9777 -13.9777 -8.2282 -8.2282 -7.7120 -7.7120 -7.4776 -7.4776 -7.3555 -7.3555 -6.1021 -6.1021 -6.0141 -6.0141 -5.5849 -5.5849 -5.5691 -5.5691 -5.3807 -5.3807 -5.2793 -5.2793 -4.1931 -4.1931 -3.1906 -3.1906 -2.4463 -2.4463 -2.1156 -2.1156 -1.6943 -1.6943 -1.6438 -1.6438 -1.2875 -1.2875 2.1676 2.1676 2.6297 2.6297 3.3270 3.3270 4.5926 4.5926 k =-0.1462 0.1745 0.7786 ( 9874 PWs) bands (ev): -14.1747 -14.1747 -13.9781 -13.9781 -8.2282 -8.2282 -7.7122 -7.7122 -7.4777 -7.4777 -7.3554 -7.3554 -6.1021 -6.1021 -6.0142 -6.0142 -5.5854 -5.5854 -5.5691 -5.5691 -5.3809 -5.3809 -5.2789 -5.2789 -4.1955 -4.1955 -3.1925 -3.1925 -2.4437 -2.4437 -2.1135 -2.1135 -1.6870 -1.6870 -1.6467 -1.6467 -1.2854 -1.2854 2.1638 2.1638 2.6306 2.6306 3.3335 3.3335 4.5919 4.5919 k =-0.1608 0.1920 0.7786 ( 9884 PWs) bands (ev): -14.1743 -14.1743 -13.9785 -13.9785 -8.2281 -8.2281 -7.7123 -7.7123 -7.4778 -7.4778 -7.3554 -7.3554 -6.1020 -6.1020 -6.0142 -6.0142 -5.5859 -5.5859 -5.5692 -5.5692 -5.3810 -5.3810 -5.2785 -5.2785 -4.1979 -4.1979 -3.1945 -3.1945 -2.4409 -2.4409 -2.1113 -2.1113 -1.6809 -1.6809 -1.6488 -1.6488 -1.2831 -1.2831 2.1594 2.1594 2.6336 2.6336 3.3416 3.3416 4.5921 4.5921 k =-0.1755 0.2094 0.7786 ( 9868 PWs) bands (ev): -14.1739 -14.1739 -13.9789 -13.9789 -8.2281 -8.2281 -7.7124 -7.7124 -7.4778 -7.4778 -7.3554 -7.3554 -6.1019 -6.1019 -6.0143 -6.0143 -5.5864 -5.5864 -5.5692 -5.5692 -5.3811 -5.3811 -5.2781 -5.2781 -4.2005 -4.2005 -3.1965 -3.1965 -2.4378 -2.4378 -2.1092 -2.1092 -1.6778 -1.6778 -1.6483 -1.6483 -1.2805 -1.2805 2.1544 2.1544 2.6389 2.6389 3.3512 3.3512 4.5935 4.5935 k =-0.1755 0.2094 0.7786 ( 9868 PWs) bands (ev): -14.1739 -14.1739 -13.9789 -13.9789 -8.2281 -8.2281 -7.7124 -7.7124 -7.4778 -7.4778 -7.3554 -7.3554 -6.1019 -6.1019 -6.0143 -6.0143 -5.5864 -5.5864 -5.5692 -5.5692 -5.3811 -5.3811 -5.2781 -5.2781 -4.2005 -4.2005 -3.1965 -3.1965 -2.4378 -2.4378 -2.1092 -2.1092 -1.6778 -1.6778 -1.6483 -1.6483 -1.2805 -1.2805 2.1544 2.1544 2.6389 2.6389 3.3512 3.3512 4.5935 4.5935 k =-0.1856 0.2215 0.7628 ( 9863 PWs) bands (ev): -14.1736 -14.1736 -13.9792 -13.9792 -8.2281 -8.2281 -7.7125 -7.7125 -7.4779 -7.4779 -7.3554 -7.3554 -6.1018 -6.1018 -6.0143 -6.0143 -5.5868 -5.5868 -5.5692 -5.5692 -5.3812 -5.3812 -5.2778 -5.2778 -4.2023 -4.2023 -3.1979 -3.1979 -2.4357 -2.4357 -2.1072 -2.1072 -1.6783 -1.6783 -1.6458 -1.6458 -1.2787 -1.2787 2.1508 2.1508 2.6437 2.6437 3.3586 3.3586 4.5953 4.5953 k =-0.1958 0.2337 0.7470 ( 9869 PWs) bands (ev): -14.1734 -14.1734 -13.9795 -13.9795 -8.2281 -8.2281 -7.7126 -7.7126 -7.4779 -7.4779 -7.3554 -7.3554 -6.1018 -6.1018 -6.0144 -6.0144 -5.5871 -5.5871 -5.5692 -5.5692 -5.3813 -5.3813 -5.2775 -5.2775 -4.2041 -4.2041 -3.1993 -3.1993 -2.4339 -2.4339 -2.1044 -2.1044 -1.6805 -1.6805 -1.6417 -1.6417 -1.2771 -1.2771 2.1473 2.1473 2.6487 2.6487 3.3663 3.3663 4.5973 4.5973 k =-0.2059 0.2458 0.7312 ( 9879 PWs) bands (ev): -14.1731 -14.1731 -13.9798 -13.9798 -8.2281 -8.2281 -7.7127 -7.7127 -7.4780 -7.4780 -7.3554 -7.3554 -6.1017 -6.1017 -6.0144 -6.0144 -5.5875 -5.5875 -5.5693 -5.5693 -5.3814 -5.3814 -5.2772 -5.2772 -4.2059 -4.2059 -3.2007 -3.2007 -2.4324 -2.4324 -2.1007 -2.1007 -1.6840 -1.6840 -1.6367 -1.6367 -1.2755 -1.2755 2.1439 2.1439 2.6538 2.6538 3.3744 3.3744 4.5996 4.5996 k =-0.2160 0.2579 0.7154 ( 9885 PWs) bands (ev): -14.1729 -14.1729 -13.9800 -13.9800 -8.2281 -8.2281 -7.7128 -7.7128 -7.4780 -7.4780 -7.3554 -7.3554 -6.1017 -6.1017 -6.0145 -6.0145 -5.5878 -5.5878 -5.5693 -5.5693 -5.3815 -5.3815 -5.2769 -5.2769 -4.2077 -4.2077 -3.2020 -3.2020 -2.4312 -2.4312 -2.0964 -2.0964 -1.6882 -1.6882 -1.6313 -1.6313 -1.2741 -1.2741 2.1406 2.1406 2.6590 2.6590 3.3829 3.3829 4.6020 4.6020 k =-0.2262 0.2700 0.6996 ( 9881 PWs) bands (ev): -14.1727 -14.1727 -13.9803 -13.9803 -8.2281 -8.2281 -7.7129 -7.7129 -7.4781 -7.4781 -7.3554 -7.3554 -6.1016 -6.1016 -6.0145 -6.0145 -5.5881 -5.5881 -5.5693 -5.5693 -5.3816 -5.3816 -5.2767 -5.2767 -4.2095 -4.2095 -3.2033 -3.2033 -2.4302 -2.4302 -2.0915 -2.0915 -1.6929 -1.6929 -1.6258 -1.6258 -1.2728 -1.2728 2.1374 2.1374 2.6639 2.6639 3.3918 3.3918 4.6046 4.6046 k =-0.2363 0.2821 0.6838 ( 9871 PWs) bands (ev): -14.1725 -14.1725 -13.9805 -13.9805 -8.2281 -8.2281 -7.7129 -7.7129 -7.4781 -7.4781 -7.3554 -7.3554 -6.1016 -6.1016 -6.0145 -6.0145 -5.5884 -5.5884 -5.5694 -5.5694 -5.3817 -5.3817 -5.2764 -5.2764 -4.2112 -4.2112 -3.2045 -3.2045 -2.4295 -2.4295 -2.0862 -2.0862 -1.6979 -1.6979 -1.6204 -1.6204 -1.2716 -1.2716 2.1344 2.1344 2.6687 2.6687 3.4012 3.4012 4.6073 4.6073 k =-0.2465 0.2942 0.6680 ( 9871 PWs) bands (ev): -14.1723 -14.1723 -13.9807 -13.9807 -8.2281 -8.2281 -7.7130 -7.7130 -7.4781 -7.4781 -7.3554 -7.3554 -6.1015 -6.1015 -6.0146 -6.0146 -5.5886 -5.5886 -5.5694 -5.5694 -5.3818 -5.3818 -5.2762 -5.2762 -4.2128 -4.2128 -3.2057 -3.2057 -2.4289 -2.4289 -2.0806 -2.0806 -1.7030 -1.7030 -1.6152 -1.6152 -1.2706 -1.2706 2.1316 2.1316 2.6731 2.6731 3.4108 3.4108 4.6099 4.6099 k =-0.2566 0.3063 0.6522 ( 9875 PWs) bands (ev): -14.1721 -14.1721 -13.9809 -13.9809 -8.2281 -8.2281 -7.7130 -7.7130 -7.4782 -7.4782 -7.3554 -7.3554 -6.1015 -6.1015 -6.0146 -6.0146 -5.5889 -5.5889 -5.5694 -5.5694 -5.3819 -5.3819 -5.2760 -5.2760 -4.2144 -4.2144 -3.2067 -3.2067 -2.4284 -2.4284 -2.0749 -2.0749 -1.7082 -1.7082 -1.6103 -1.6103 -1.2697 -1.2697 2.1290 2.1290 2.6770 2.6770 3.4206 3.4206 4.6125 4.6125 k =-0.2667 0.3184 0.6365 ( 9877 PWs) bands (ev): -14.1720 -14.1720 -13.9811 -13.9811 -8.2281 -8.2281 -7.7131 -7.7131 -7.4782 -7.4782 -7.3554 -7.3554 -6.1015 -6.1015 -6.0146 -6.0146 -5.5891 -5.5891 -5.5695 -5.5695 -5.3819 -5.3819 -5.2759 -5.2759 -4.2158 -4.2158 -3.2077 -3.2077 -2.4281 -2.4281 -2.0692 -2.0692 -1.7132 -1.7132 -1.6058 -1.6058 -1.2689 -1.2689 2.1266 2.1266 2.6806 2.6806 3.4303 3.4303 4.6149 4.6149 k =-0.2769 0.3305 0.6207 ( 9874 PWs) bands (ev): -14.1719 -14.1719 -13.9812 -13.9812 -8.2281 -8.2281 -7.7131 -7.7131 -7.4782 -7.4782 -7.3554 -7.3554 -6.1015 -6.1015 -6.0146 -6.0146 -5.5893 -5.5893 -5.5695 -5.5695 -5.3820 -5.3820 -5.2757 -5.2757 -4.2170 -4.2170 -3.2086 -3.2086 -2.4279 -2.4279 -2.0638 -2.0638 -1.7179 -1.7179 -1.6018 -1.6018 -1.2682 -1.2682 2.1245 2.1245 2.6836 2.6836 3.4397 3.4397 4.6172 4.6172 k =-0.2870 0.3426 0.6049 ( 9867 PWs) bands (ev): -14.1718 -14.1718 -13.9813 -13.9813 -8.2281 -8.2281 -7.7132 -7.7132 -7.4782 -7.4782 -7.3554 -7.3554 -6.1014 -6.1014 -6.0146 -6.0146 -5.5894 -5.5894 -5.5695 -5.5695 -5.3820 -5.3820 -5.2756 -5.2756 -4.2181 -4.2181 -3.2093 -3.2093 -2.4278 -2.4278 -2.0588 -2.0588 -1.7223 -1.7223 -1.5982 -1.5982 -1.2676 -1.2676 2.1227 2.1227 2.6861 2.6861 3.4484 3.4484 4.6192 4.6192 k =-0.2972 0.3547 0.5891 ( 9857 PWs) bands (ev): -14.1717 -14.1717 -13.9814 -13.9814 -8.2281 -8.2281 -7.7132 -7.7132 -7.4783 -7.4783 -7.3554 -7.3554 -6.1014 -6.1014 -6.0146 -6.0146 -5.5896 -5.5896 -5.5695 -5.5695 -5.3821 -5.3821 -5.2755 -5.2755 -4.2190 -4.2190 -3.2099 -3.2099 -2.4277 -2.4277 -2.0544 -2.0544 -1.7261 -1.7261 -1.5953 -1.5953 -1.2671 -1.2671 2.1212 2.1212 2.6882 2.6882 3.4561 3.4561 4.6210 4.6210 k =-0.3073 0.3668 0.5733 ( 9868 PWs) bands (ev): -14.1716 -14.1716 -13.9815 -13.9815 -8.2281 -8.2281 -7.7132 -7.7132 -7.4783 -7.4783 -7.3555 -7.3555 -6.1014 -6.1014 -6.0147 -6.0147 -5.5897 -5.5897 -5.5696 -5.5696 -5.3821 -5.3821 -5.2754 -5.2754 -4.2197 -4.2197 -3.2104 -3.2104 -2.4276 -2.4276 -2.0508 -2.0508 -1.7292 -1.7292 -1.5930 -1.5930 -1.2668 -1.2668 2.1200 2.1200 2.6897 2.6897 3.4625 3.4625 4.6224 4.6224 k =-0.3175 0.3789 0.5575 ( 9872 PWs) bands (ev): -14.1716 -14.1716 -13.9816 -13.9816 -8.2281 -8.2281 -7.7132 -7.7132 -7.4783 -7.4783 -7.3555 -7.3555 -6.1014 -6.1014 -6.0147 -6.0147 -5.5898 -5.5898 -5.5696 -5.5696 -5.3822 -5.3822 -5.2753 -5.2753 -4.2203 -4.2203 -3.2108 -3.2108 -2.4276 -2.4276 -2.0481 -2.0481 -1.7316 -1.7316 -1.5913 -1.5913 -1.2665 -1.2665 2.1192 2.1192 2.6909 2.6909 3.4672 3.4672 4.6234 4.6234 k =-0.3276 0.3910 0.5417 ( 9876 PWs) bands (ev): -14.1715 -14.1715 -13.9816 -13.9816 -8.2281 -8.2281 -7.7133 -7.7133 -7.4783 -7.4783 -7.3555 -7.3555 -6.1014 -6.1014 -6.0147 -6.0147 -5.5898 -5.5898 -5.5696 -5.5696 -5.3822 -5.3822 -5.2753 -5.2753 -4.2206 -4.2206 -3.2110 -3.2110 -2.4275 -2.4275 -2.0464 -2.0464 -1.7330 -1.7330 -1.5903 -1.5903 -1.2664 -1.2664 2.1186 2.1186 2.6915 2.6915 3.4702 3.4702 4.6240 4.6240 k =-0.3377 0.4031 0.5259 ( 9884 PWs) bands (ev): -14.1715 -14.1715 -13.9816 -13.9816 -8.2281 -8.2281 -7.7133 -7.7133 -7.4783 -7.4783 -7.3555 -7.3555 -6.1014 -6.1014 -6.0147 -6.0147 -5.5898 -5.5898 -5.5696 -5.5696 -5.3822 -5.3822 -5.2753 -5.2753 -4.2207 -4.2207 -3.2111 -3.2111 -2.4275 -2.4275 -2.0458 -2.0458 -1.7335 -1.7335 -1.5899 -1.5899 -1.2663 -1.2663 2.1185 2.1185 2.6917 2.6917 3.4712 3.4712 4.6242 4.6242 k =-0.3377 0.4031 0.5259 ( 9884 PWs) bands (ev): -14.1715 -14.1715 -13.9816 -13.9816 -8.2281 -8.2281 -7.7133 -7.7133 -7.4783 -7.4783 -7.3555 -7.3555 -6.1014 -6.1014 -6.0147 -6.0147 -5.5898 -5.5898 -5.5696 -5.5696 -5.3822 -5.3822 -5.2753 -5.2753 -4.2207 -4.2207 -3.2111 -3.2111 -2.4275 -2.4275 -2.0458 -2.0458 -1.7335 -1.7335 -1.5899 -1.5899 -1.2663 -1.2663 2.1185 2.1185 2.6917 2.6917 3.4712 3.4712 4.6242 4.6242 k =-0.3275 0.3909 0.5100 ( 9890 PWs) bands (ev): -14.1721 -14.1721 -13.9810 -13.9810 -8.2281 -8.2281 -7.7131 -7.7131 -7.4782 -7.4782 -7.3555 -7.3555 -6.1016 -6.1016 -6.0145 -6.0145 -5.5893 -5.5893 -5.5696 -5.5696 -5.3821 -5.3821 -5.2759 -5.2759 -4.2196 -4.2196 -3.2103 -3.2103 -2.4345 -2.4345 -2.0368 -2.0368 -1.7245 -1.7245 -1.5956 -1.5956 -1.2723 -1.2723 2.1282 2.1282 2.6591 2.6591 3.4489 3.4489 4.6014 4.6014 k =-0.3173 0.3787 0.4940 ( 9886 PWs) bands (ev): -14.1727 -14.1727 -13.9804 -13.9804 -8.2281 -8.2281 -7.7129 -7.7129 -7.4781 -7.4781 -7.3556 -7.3556 -6.1018 -6.1018 -6.0144 -6.0144 -5.5887 -5.5887 -5.5696 -5.5696 -5.3821 -5.3821 -5.2765 -5.2765 -4.2185 -4.2185 -3.2095 -3.2095 -2.4416 -2.4416 -2.0278 -2.0278 -1.7154 -1.7154 -1.6015 -1.6015 -1.2785 -1.2785 2.1377 2.1377 2.6284 2.6284 3.4281 3.4281 4.5808 4.5808 k =-0.3070 0.3665 0.4781 ( 9890 PWs) bands (ev): -14.1733 -14.1733 -13.9798 -13.9798 -8.2281 -8.2281 -7.7127 -7.7127 -7.4781 -7.4781 -7.3557 -7.3557 -6.1020 -6.1020 -6.0142 -6.0142 -5.5881 -5.5881 -5.5695 -5.5695 -5.3820 -5.3820 -5.2771 -5.2771 -4.2173 -4.2173 -3.2087 -3.2087 -2.4486 -2.4486 -2.0186 -2.0186 -1.7062 -1.7062 -1.6075 -1.6075 -1.2849 -1.2849 2.1471 2.1471 2.5999 2.5999 3.4087 3.4087 4.5628 4.5628 k =-0.2968 0.3543 0.4622 ( 9878 PWs) bands (ev): -14.1739 -14.1739 -13.9792 -13.9792 -8.2281 -8.2281 -7.7124 -7.7124 -7.4780 -7.4780 -7.3558 -7.3558 -6.1022 -6.1022 -6.0141 -6.0141 -5.5874 -5.5874 -5.5695 -5.5695 -5.3819 -5.3819 -5.2777 -5.2777 -4.2161 -4.2161 -3.2077 -3.2077 -2.4557 -2.4557 -2.0095 -2.0095 -1.6970 -1.6970 -1.6137 -1.6137 -1.2915 -1.2915 2.1563 2.1563 2.5741 2.5741 3.3908 3.3908 4.5475 4.5475 k =-0.2866 0.3421 0.4462 ( 9882 PWs) bands (ev): -14.1745 -14.1745 -13.9785 -13.9785 -8.2282 -8.2282 -7.7122 -7.7122 -7.4779 -7.4779 -7.3559 -7.3559 -6.1024 -6.1024 -6.0139 -6.0139 -5.5868 -5.5868 -5.5695 -5.5695 -5.3819 -5.3819 -5.2784 -5.2784 -4.2148 -4.2148 -3.2067 -3.2067 -2.4628 -2.4628 -2.0003 -2.0003 -1.6880 -1.6880 -1.6199 -1.6199 -1.2982 -1.2982 2.1651 2.1651 2.5510 2.5510 3.3744 3.3744 4.5352 4.5352 k =-0.2763 0.3298 0.4303 ( 9868 PWs) bands (ev): -14.1752 -14.1752 -13.9779 -13.9779 -8.2282 -8.2282 -7.7120 -7.7120 -7.4778 -7.4778 -7.3559 -7.3559 -6.1026 -6.1026 -6.0138 -6.0138 -5.5862 -5.5862 -5.5695 -5.5695 -5.3818 -5.3818 -5.2790 -5.2790 -4.2135 -4.2135 -3.2056 -3.2056 -2.4698 -2.4698 -1.9912 -1.9912 -1.6793 -1.6793 -1.6259 -1.6259 -1.3050 -1.3050 2.1734 2.1734 2.5310 2.5310 3.3595 3.3595 4.5259 4.5259 k =-0.2661 0.3176 0.4144 ( 9874 PWs) bands (ev): -14.1759 -14.1759 -13.9772 -13.9772 -8.2282 -8.2282 -7.7117 -7.7117 -7.4777 -7.4777 -7.3560 -7.3560 -6.1027 -6.1027 -6.0136 -6.0136 -5.5855 -5.5855 -5.5695 -5.5695 -5.3817 -5.3817 -5.2797 -5.2797 -4.2121 -4.2121 -3.2044 -3.2044 -2.4767 -2.4767 -1.9823 -1.9823 -1.6712 -1.6712 -1.6315 -1.6315 -1.3120 -1.3120 2.1813 2.1813 2.5142 2.5142 3.3462 3.3462 4.5198 4.5198 k =-0.2559 0.3054 0.3984 ( 9872 PWs) bands (ev): -14.1765 -14.1765 -13.9766 -13.9766 -8.2282 -8.2282 -7.7115 -7.7115 -7.4776 -7.4776 -7.3561 -7.3561 -6.1029 -6.1029 -6.0135 -6.0135 -5.5849 -5.5849 -5.5694 -5.5694 -5.3816 -5.3816 -5.2804 -5.2804 -4.2108 -4.2108 -3.2031 -3.2031 -2.4836 -2.4836 -1.9734 -1.9734 -1.6647 -1.6647 -1.6357 -1.6357 -1.3189 -1.3189 2.1886 2.1886 2.5007 2.5007 3.3345 3.3345 4.5168 4.5168 k =-0.2456 0.2932 0.3825 ( 9866 PWs) bands (ev): -14.1772 -14.1772 -13.9759 -13.9759 -8.2282 -8.2282 -7.7113 -7.7113 -7.4775 -7.4775 -7.3562 -7.3562 -6.1031 -6.1031 -6.0133 -6.0133 -5.5842 -5.5842 -5.5694 -5.5694 -5.3815 -5.3815 -5.2811 -5.2811 -4.2094 -4.2094 -3.2018 -3.2018 -2.4904 -2.4904 -1.9648 -1.9648 -1.6618 -1.6618 -1.6365 -1.6365 -1.3260 -1.3260 2.1952 2.1952 2.4907 2.4907 3.3244 3.3244 4.5169 4.5169 k =-0.2354 0.2810 0.3665 ( 9878 PWs) bands (ev): -14.1779 -14.1779 -13.9753 -13.9753 -8.2283 -8.2283 -7.7110 -7.7110 -7.4775 -7.4775 -7.3563 -7.3563 -6.1033 -6.1033 -6.0132 -6.0132 -5.5835 -5.5835 -5.5694 -5.5694 -5.3815 -5.3815 -5.2817 -5.2817 -4.2079 -4.2079 -3.2004 -3.2004 -2.4971 -2.4971 -1.9563 -1.9563 -1.6636 -1.6636 -1.6328 -1.6328 -1.3330 -1.3330 2.2013 2.2013 2.4841 2.4841 3.3160 3.3160 4.5199 4.5199 k =-0.2252 0.2688 0.3506 ( 9890 PWs) bands (ev): -14.1785 -14.1785 -13.9746 -13.9746 -8.2283 -8.2283 -7.7108 -7.7108 -7.4774 -7.4774 -7.3564 -7.3564 -6.1034 -6.1034 -6.0130 -6.0130 -5.5829 -5.5829 -5.5694 -5.5694 -5.3814 -5.3814 -5.2824 -5.2824 -4.2065 -4.2065 -3.1989 -3.1989 -2.5036 -2.5036 -1.9481 -1.9481 -1.6684 -1.6684 -1.6265 -1.6265 -1.3400 -1.3400 2.2067 2.2067 2.4811 2.4811 3.3094 3.3094 4.5257 4.5257 k =-0.2149 0.2565 0.3347 ( 9898 PWs) bands (ev): -14.1792 -14.1792 -13.9740 -13.9740 -8.2283 -8.2283 -7.7106 -7.7106 -7.4773 -7.4773 -7.3565 -7.3565 -6.1036 -6.1036 -6.0129 -6.0129 -5.5822 -5.5822 -5.5694 -5.5694 -5.3813 -5.3813 -5.2830 -5.2830 -4.2050 -4.2050 -3.1974 -3.1974 -2.5100 -2.5100 -1.9402 -1.9402 -1.6743 -1.6743 -1.6193 -1.6193 -1.3469 -1.3469 2.2115 2.2115 2.4815 2.4815 3.3044 3.3044 4.5341 4.5341 k =-0.2047 0.2443 0.3187 ( 9910 PWs) bands (ev): -14.1799 -14.1799 -13.9734 -13.9734 -8.2283 -8.2283 -7.7104 -7.7104 -7.4772 -7.4772 -7.3566 -7.3566 -6.1037 -6.1037 -6.0128 -6.0128 -5.5816 -5.5816 -5.5694 -5.5694 -5.3812 -5.3812 -5.2837 -5.2837 -4.2036 -4.2036 -3.1959 -3.1959 -2.5162 -2.5162 -1.9325 -1.9325 -1.6807 -1.6807 -1.6119 -1.6119 -1.3538 -1.3538 2.2156 2.2156 2.4854 2.4854 3.3013 3.3013 4.5447 4.5447 k =-0.1945 0.2321 0.3028 ( 9918 PWs) bands (ev): -14.1805 -14.1805 -13.9728 -13.9728 -8.2283 -8.2283 -7.7101 -7.7101 -7.4771 -7.4771 -7.3567 -7.3567 -6.1039 -6.1039 -6.0126 -6.0126 -5.5809 -5.5809 -5.5694 -5.5694 -5.3811 -5.3811 -5.2843 -5.2843 -4.2021 -4.2021 -3.1943 -3.1943 -2.5222 -2.5222 -1.9252 -1.9252 -1.6872 -1.6872 -1.6045 -1.6045 -1.3605 -1.3605 2.2191 2.2191 2.4926 2.4926 3.3000 3.3000 4.5571 4.5571 k =-0.1842 0.2199 0.2869 ( 9906 PWs) bands (ev): -14.1812 -14.1812 -13.9722 -13.9722 -8.2284 -8.2284 -7.7099 -7.7099 -7.4770 -7.4770 -7.3568 -7.3568 -6.1040 -6.1040 -6.0125 -6.0125 -5.5803 -5.5803 -5.5694 -5.5694 -5.3810 -5.3810 -5.2849 -5.2849 -4.2006 -4.2006 -3.1927 -3.1927 -2.5281 -2.5281 -1.9182 -1.9182 -1.6937 -1.6937 -1.5974 -1.5974 -1.3671 -1.3671 2.2220 2.2220 2.5031 2.5031 3.3006 3.3006 4.5709 4.5709 k =-0.1740 0.2077 0.2709 ( 9894 PWs) bands (ev): -14.1818 -14.1818 -13.9716 -13.9716 -8.2284 -8.2284 -7.7097 -7.7097 -7.4769 -7.4769 -7.3568 -7.3568 -6.1041 -6.1041 -6.0124 -6.0124 -5.5796 -5.5796 -5.5694 -5.5694 -5.3810 -5.3810 -5.2855 -5.2855 -4.1992 -4.1992 -3.1911 -3.1911 -2.5337 -2.5337 -1.9116 -1.9116 -1.7001 -1.7001 -1.5906 -1.5906 -1.3735 -1.3735 2.2244 2.2244 2.5165 2.5165 3.3031 3.3031 4.5855 4.5855 k =-0.1637 0.1955 0.2550 ( 9898 PWs) bands (ev): -14.1824 -14.1824 -13.9710 -13.9710 -8.2284 -8.2284 -7.7095 -7.7095 -7.4769 -7.4769 -7.3569 -7.3569 -6.1042 -6.1042 -6.0123 -6.0123 -5.5790 -5.5790 -5.5694 -5.5694 -5.3809 -5.3809 -5.2861 -5.2861 -4.1978 -4.1978 -3.1895 -3.1895 -2.5391 -2.5391 -1.9053 -1.9053 -1.7064 -1.7064 -1.5841 -1.5841 -1.3797 -1.3797 2.2263 2.2263 2.5328 2.5328 3.3075 3.3075 4.5999 4.5999 k =-0.1535 0.1832 0.2390 ( 9894 PWs) bands (ev): -14.1830 -14.1830 -13.9705 -13.9705 -8.2284 -8.2284 -7.7092 -7.7092 -7.4768 -7.4768 -7.3570 -7.3570 -6.1043 -6.1043 -6.0121 -6.0121 -5.5784 -5.5784 -5.5695 -5.5695 -5.3808 -5.3808 -5.2867 -5.2867 -4.1964 -4.1964 -3.1879 -3.1879 -2.5442 -2.5442 -1.8995 -1.8995 -1.7126 -1.7126 -1.5780 -1.5780 -1.3856 -1.3856 2.2278 2.2278 2.5515 2.5515 3.3139 3.3139 4.6135 4.6135 k =-0.1433 0.1710 0.2231 ( 9902 PWs) bands (ev): -14.1835 -14.1835 -13.9700 -13.9700 -8.2285 -8.2285 -7.7090 -7.7090 -7.4767 -7.4767 -7.3571 -7.3571 -6.1045 -6.1045 -6.0120 -6.0120 -5.5778 -5.5778 -5.5695 -5.5695 -5.3807 -5.3807 -5.2872 -5.2872 -4.1950 -4.1950 -3.1863 -3.1863 -2.5491 -2.5491 -1.8939 -1.8939 -1.7186 -1.7186 -1.5723 -1.5723 -1.3913 -1.3913 2.2289 2.2289 2.5724 2.5724 3.3223 3.3223 4.6248 4.6248 k =-0.1330 0.1588 0.2072 ( 9894 PWs) bands (ev): -14.1841 -14.1841 -13.9695 -13.9695 -8.2285 -8.2285 -7.7089 -7.7089 -7.4766 -7.4766 -7.3572 -7.3572 -6.1045 -6.1045 -6.0119 -6.0119 -5.5772 -5.5772 -5.5696 -5.5696 -5.3806 -5.3806 -5.2877 -5.2877 -4.1937 -4.1937 -3.1848 -3.1848 -2.5537 -2.5537 -1.8888 -1.8888 -1.7243 -1.7243 -1.5670 -1.5670 -1.3968 -1.3968 2.2296 2.2296 2.5952 2.5952 3.3329 3.3329 4.6326 4.6326 k =-0.1228 0.1466 0.1912 ( 9886 PWs) bands (ev): -14.1846 -14.1846 -13.9690 -13.9690 -8.2285 -8.2285 -7.7087 -7.7087 -7.4766 -7.4766 -7.3572 -7.3572 -6.1046 -6.1046 -6.0118 -6.0118 -5.5767 -5.5767 -5.5696 -5.5696 -5.3805 -5.3805 -5.2882 -5.2882 -4.1925 -4.1925 -3.1833 -3.1833 -2.5581 -2.5581 -1.8841 -1.8841 -1.7297 -1.7297 -1.5620 -1.5620 -1.4019 -1.4019 2.2301 2.2301 2.6192 2.6192 3.3456 3.3456 4.6353 4.6353 k =-0.1126 0.1344 0.1753 ( 9882 PWs) bands (ev): -14.1850 -14.1850 -13.9686 -13.9686 -8.2285 -8.2285 -7.7085 -7.7085 -7.4765 -7.4765 -7.3573 -7.3573 -6.1047 -6.1047 -6.0117 -6.0117 -5.5761 -5.5761 -5.5697 -5.5697 -5.3805 -5.3805 -5.2887 -5.2887 -4.1913 -4.1913 -3.1819 -3.1819 -2.5621 -2.5621 -1.8797 -1.8797 -1.7349 -1.7349 -1.5575 -1.5575 -1.4067 -1.4067 2.2303 2.2303 2.6442 2.6442 3.3606 3.3606 4.6312 4.6312 k =-0.1023 0.1222 0.1594 ( 9890 PWs) bands (ev): -14.1855 -14.1855 -13.9682 -13.9682 -8.2286 -8.2286 -7.7083 -7.7083 -7.4764 -7.4764 -7.3574 -7.3574 -6.1048 -6.1048 -6.0116 -6.0116 -5.5756 -5.5756 -5.5698 -5.5698 -5.3804 -5.3804 -5.2891 -5.2891 -4.1901 -4.1901 -3.1805 -3.1805 -2.5659 -2.5659 -1.8757 -1.8757 -1.7397 -1.7397 -1.5534 -1.5534 -1.4112 -1.4112 2.2303 2.2303 2.6695 2.6695 3.3777 3.3777 4.6191 4.6191 k =-0.0921 0.1099 0.1434 ( 9888 PWs) bands (ev): -14.1859 -14.1859 -13.9679 -13.9679 -8.2286 -8.2286 -7.7082 -7.7082 -7.4764 -7.4764 -7.3574 -7.3574 -6.1048 -6.1048 -6.0116 -6.0116 -5.5751 -5.5751 -5.5699 -5.5699 -5.3803 -5.3803 -5.2894 -5.2894 -4.1891 -4.1891 -3.1793 -3.1793 -2.5693 -2.5693 -1.8721 -1.8721 -1.7441 -1.7441 -1.5497 -1.5497 -1.4153 -1.4153 2.2302 2.2302 2.6945 2.6945 3.3970 3.3970 4.5984 4.5984 k =-0.0819 0.0977 0.1275 ( 9888 PWs) bands (ev): -14.1863 -14.1863 -13.9675 -13.9675 -8.2286 -8.2286 -7.7081 -7.7081 -7.4763 -7.4763 -7.3575 -7.3575 -6.1049 -6.1049 -6.0115 -6.0115 -5.5747 -5.5747 -5.5700 -5.5700 -5.3803 -5.3803 -5.2898 -5.2898 -4.1882 -4.1882 -3.1781 -3.1781 -2.5724 -2.5724 -1.8688 -1.8688 -1.7482 -1.7482 -1.5464 -1.5464 -1.4190 -1.4190 2.2300 2.2300 2.7187 2.7187 3.4183 3.4183 4.5697 4.5697 k =-0.0716 0.0855 0.1116 ( 9890 PWs) bands (ev): -14.1866 -14.1866 -13.9672 -13.9672 -8.2286 -8.2286 -7.7079 -7.7079 -7.4763 -7.4763 -7.3575 -7.3575 -6.1049 -6.1049 -6.0114 -6.0114 -5.5742 -5.5742 -5.5701 -5.5701 -5.3802 -5.3802 -5.2901 -5.2901 -4.1873 -4.1873 -3.1771 -3.1771 -2.5751 -2.5751 -1.8660 -1.8660 -1.7519 -1.7519 -1.5434 -1.5434 -1.4223 -1.4223 2.2297 2.2297 2.7415 2.7415 3.4414 3.4414 4.5347 4.5347 k =-0.0614 0.0733 0.0956 ( 9894 PWs) bands (ev): -14.1869 -14.1869 -13.9670 -13.9670 -8.2286 -8.2286 -7.7078 -7.7078 -7.4762 -7.4762 -7.3576 -7.3576 -6.1050 -6.1050 -6.0114 -6.0114 -5.5738 -5.5738 -5.5703 -5.5703 -5.3802 -5.3802 -5.2904 -5.2904 -4.1865 -4.1865 -3.1762 -3.1762 -2.5775 -2.5775 -1.8635 -1.8635 -1.7552 -1.7552 -1.5409 -1.5409 -1.4252 -1.4252 2.2293 2.2293 2.7623 2.7623 3.4655 3.4655 4.4958 4.4958 k =-0.0512 0.0611 0.0797 ( 9888 PWs) bands (ev): -14.1871 -14.1871 -13.9668 -13.9668 -8.2286 -8.2286 -7.7078 -7.7078 -7.4762 -7.4762 -7.3576 -7.3576 -6.1050 -6.1050 -6.0113 -6.0113 -5.5734 -5.5734 -5.5704 -5.5704 -5.3801 -5.3801 -5.2906 -5.2906 -4.1859 -4.1859 -3.1754 -3.1754 -2.5795 -2.5795 -1.8614 -1.8614 -1.7580 -1.7580 -1.5388 -1.5388 -1.4276 -1.4276 2.2290 2.2290 2.7808 2.7808 3.4901 3.4901 4.4557 4.4557 k =-0.0409 0.0489 0.0637 ( 9905 PWs) bands (ev): -14.1873 -14.1873 -13.9666 -13.9666 -8.2286 -8.2286 -7.7077 -7.7077 -7.4762 -7.4762 -7.3576 -7.3576 -6.1051 -6.1051 -6.0113 -6.0113 -5.5731 -5.5731 -5.5706 -5.5706 -5.3801 -5.3801 -5.2908 -5.2908 -4.1853 -4.1853 -3.1747 -3.1747 -2.5812 -2.5812 -1.8596 -1.8596 -1.7603 -1.7603 -1.5371 -1.5371 -1.4297 -1.4297 2.2287 2.2287 2.7964 2.7964 3.5138 3.5138 4.4172 4.4172 k =-0.0307 0.0366 0.0478 ( 9885 PWs) bands (ev): -14.1875 -14.1875 -13.9665 -13.9665 -8.2286 -8.2286 -7.7076 -7.7076 -7.4762 -7.4762 -7.3577 -7.3577 -6.1051 -6.1051 -6.0113 -6.0113 -5.5727 -5.5727 -5.5708 -5.5708 -5.3801 -5.3801 -5.2909 -5.2909 -4.1849 -4.1849 -3.1742 -3.1742 -2.5825 -2.5825 -1.8583 -1.8583 -1.7621 -1.7621 -1.5358 -1.5358 -1.4313 -1.4313 2.2285 2.2285 2.8088 2.8088 3.5352 3.5352 4.3831 4.3831 k =-0.0205 0.0244 0.0319 ( 9867 PWs) bands (ev): -14.1876 -14.1876 -13.9664 -13.9664 -8.2286 -8.2286 -7.7076 -7.7076 -7.4761 -7.4761 -7.3577 -7.3577 -6.1051 -6.1051 -6.0112 -6.0112 -5.5724 -5.5724 -5.5709 -5.5709 -5.3801 -5.3801 -5.2910 -5.2910 -4.1846 -4.1846 -3.1738 -3.1738 -2.5835 -2.5835 -1.8573 -1.8573 -1.7634 -1.7634 -1.5348 -1.5348 -1.4324 -1.4324 2.2283 2.2283 2.8178 2.8178 3.5524 3.5524 4.3562 4.3562 k =-0.0102 0.0122 0.0159 ( 9863 PWs) bands (ev): -14.1877 -14.1877 -13.9663 -13.9663 -8.2286 -8.2286 -7.7075 -7.7075 -7.4761 -7.4761 -7.3577 -7.3577 -6.1051 -6.1051 -6.0112 -6.0112 -5.5722 -5.5722 -5.5711 -5.5711 -5.3801 -5.3801 -5.2911 -5.2911 -4.1844 -4.1844 -3.1736 -3.1736 -2.5840 -2.5840 -1.8567 -1.8567 -1.7642 -1.7642 -1.5342 -1.5342 -1.4331 -1.4331 2.2282 2.2282 2.8233 2.8233 3.5637 3.5637 4.3388 4.3388 k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -14.1877 -14.1877 -13.9663 -13.9663 -8.2286 -8.2286 -7.7075 -7.7075 -7.4761 -7.4761 -7.3577 -7.3577 -6.1051 -6.1051 -6.0112 -6.0112 -5.5721 -5.5721 -5.5712 -5.5712 -5.3801 -5.3801 -5.2911 -5.2911 -4.1844 -4.1844 -3.1735 -3.1735 -2.5842 -2.5842 -1.8565 -1.8565 -1.7645 -1.7645 -1.5340 -1.5340 -1.4333 -1.4333 2.2281 2.2281 2.8252 2.8252 3.5676 3.5676 4.3328 4.3328 k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -14.1877 -14.1877 -13.9663 -13.9663 -8.2286 -8.2286 -7.7075 -7.7075 -7.4761 -7.4761 -7.3577 -7.3577 -6.1051 -6.1051 -6.0112 -6.0112 -5.5721 -5.5721 -5.5712 -5.5712 -5.3801 -5.3801 -5.2911 -5.2911 -4.1844 -4.1844 -3.1735 -3.1735 -2.5842 -2.5842 -1.8565 -1.8565 -1.7645 -1.7645 -1.5340 -1.5340 -1.4333 -1.4333 2.2281 2.2281 2.8252 2.8252 3.5676 3.5676 4.3328 4.3328 k = 0.0172 0.0144 0.0000 ( 9879 PWs) bands (ev): -14.1875 -14.1875 -13.9665 -13.9665 -8.2281 -8.2281 -7.7076 -7.7076 -7.4761 -7.4761 -7.3577 -7.3577 -6.1048 -6.1048 -6.0112 -6.0112 -5.5726 -5.5726 -5.5721 -5.5721 -5.3801 -5.3801 -5.2911 -5.2911 -4.1834 -4.1834 -3.1879 -3.1879 -2.5663 -2.5663 -1.8563 -1.8563 -1.7645 -1.7645 -1.5345 -1.5345 -1.4332 -1.4332 2.2155 2.2155 2.8264 2.8264 3.5691 3.5691 4.3409 4.3409 k = 0.0345 0.0289 0.0000 ( 9887 PWs) bands (ev): -14.1868 -14.1868 -13.9673 -13.9673 -8.2265 -8.2265 -7.7080 -7.7080 -7.4762 -7.4762 -7.3577 -7.3577 -6.1039 -6.1039 -6.0112 -6.0112 -5.5770 -5.5770 -5.5721 -5.5721 -5.3801 -5.3801 -5.2910 -5.2910 -4.1804 -4.1804 -3.2265 -3.2265 -2.5174 -2.5174 -1.8557 -1.8557 -1.7645 -1.7645 -1.5357 -1.5357 -1.4327 -1.4327 2.1787 2.1787 2.8302 2.8302 3.5734 3.5734 4.3641 4.3641 k = 0.0517 0.0433 0.0000 ( 9911 PWs) bands (ev): -14.1856 -14.1856 -13.9686 -13.9686 -8.2238 -8.2238 -7.7085 -7.7085 -7.4762 -7.4762 -7.3576 -7.3576 -6.1023 -6.1023 -6.0113 -6.0113 -5.5841 -5.5841 -5.5721 -5.5721 -5.3801 -5.3801 -5.2908 -5.2908 -4.1754 -4.1754 -3.2798 -3.2798 -2.4474 -2.4474 -1.8545 -1.8545 -1.7643 -1.7643 -1.5381 -1.5381 -1.4317 -1.4317 2.1204 2.1204 2.8364 2.8364 3.5805 3.5805 4.4003 4.4003 k = 0.0690 0.0578 0.0000 ( 9911 PWs) bands (ev): -14.1841 -14.1841 -13.9704 -13.9704 -8.2202 -8.2202 -7.7093 -7.7093 -7.4762 -7.4762 -7.3576 -7.3576 -6.1002 -6.1002 -6.0114 -6.0114 -5.5937 -5.5937 -5.5720 -5.5720 -5.3802 -5.3802 -5.2905 -5.2905 -4.1685 -4.1685 -3.3402 -3.3402 -2.3653 -2.3653 -1.8524 -1.8524 -1.7637 -1.7637 -1.5418 -1.5418 -1.4299 -1.4299 2.0443 2.0443 2.8450 2.8450 3.5902 3.5902 4.4463 4.4463 k = 0.0862 0.0722 0.0000 ( 9899 PWs) bands (ev): -14.1822 -14.1822 -13.9725 -13.9725 -8.2159 -8.2159 -7.7102 -7.7102 -7.4763 -7.4763 -7.3575 -7.3575 -6.0976 -6.0976 -6.0114 -6.0114 -5.6053 -5.6053 -5.5720 -5.5720 -5.3803 -5.3803 -5.2901 -5.2901 -4.1598 -4.1598 -3.4026 -3.4026 -2.2779 -2.2779 -1.8486 -1.8486 -1.7623 -1.7623 -1.5470 -1.5470 -1.4270 -1.4270 1.9547 1.9547 2.8558 2.8558 3.6023 3.6023 4.4989 4.4989 k = 0.1034 0.0867 0.0000 ( 9887 PWs) bands (ev): -14.1799 -14.1799 -13.9750 -13.9750 -8.2110 -8.2110 -7.7113 -7.7113 -7.4764 -7.4764 -7.3574 -7.3574 -6.0945 -6.0945 -6.0115 -6.0115 -5.6186 -5.6186 -5.5719 -5.5719 -5.3803 -5.3803 -5.2896 -5.2896 -4.1494 -4.1494 -3.4641 -3.4641 -2.1914 -2.1914 -1.8412 -1.8412 -1.7597 -1.7597 -1.5539 -1.5539 -1.4227 -1.4227 1.8559 1.8559 2.8685 2.8685 3.6165 3.6165 4.5551 4.5551 k = 0.1207 0.1011 0.0000 ( 9848 PWs) bands (ev): -14.1774 -14.1774 -13.9778 -13.9778 -8.2057 -8.2057 -7.7125 -7.7125 -7.4765 -7.4765 -7.3573 -7.3573 -6.0910 -6.0910 -6.0116 -6.0116 -5.6329 -5.6329 -5.5718 -5.5718 -5.3804 -5.3804 -5.2890 -5.2890 -4.1375 -4.1375 -3.5228 -3.5228 -2.1131 -2.1131 -1.8261 -1.8261 -1.7556 -1.7556 -1.5626 -1.5626 -1.4171 -1.4171 1.7522 1.7522 2.8828 2.8828 3.6326 3.6326 4.6125 4.6125 k = 0.1379 0.1156 0.0000 ( 9856 PWs) bands (ev): -14.1747 -14.1747 -13.9808 -13.9808 -8.2003 -8.2003 -7.7138 -7.7138 -7.4766 -7.4766 -7.3572 -7.3572 -6.0872 -6.0872 -6.0118 -6.0118 -5.6478 -5.6478 -5.5717 -5.5717 -5.3805 -5.3805 -5.2884 -5.2884 -4.1245 -4.1245 -3.5777 -3.5777 -2.0525 -2.0525 -1.7977 -1.7977 -1.7488 -1.7488 -1.5730 -1.5730 -1.4100 -1.4100 1.6473 1.6473 2.8985 2.8985 3.6501 3.6501 4.6691 4.6691 k = 0.1552 0.1300 0.0000 ( 9856 PWs) bands (ev): -14.1719 -14.1719 -13.9839 -13.9839 -8.1951 -8.1951 -7.7151 -7.7151 -7.4767 -7.4767 -7.3571 -7.3571 -6.0833 -6.0833 -6.0119 -6.0119 -5.6625 -5.6625 -5.5716 -5.5716 -5.3806 -5.3806 -5.2877 -5.2877 -4.1106 -4.1106 -3.6278 -3.6278 -2.0159 -2.0159 -1.7615 -1.7615 -1.7300 -1.7300 -1.5849 -1.5849 -1.4016 -1.4016 1.5452 1.5452 2.9152 2.9152 3.6687 3.6687 4.7235 4.7235 k = 0.1724 0.1444 0.0000 ( 9868 PWs) bands (ev): -14.1691 -14.1691 -13.9869 -13.9869 -8.1902 -8.1902 -7.7163 -7.7163 -7.4768 -7.4768 -7.3570 -7.3570 -6.0795 -6.0795 -6.0121 -6.0121 -5.6764 -5.6764 -5.5715 -5.5715 -5.3808 -5.3808 -5.2868 -5.2868 -4.0967 -4.0967 -3.6721 -3.6721 -2.0001 -2.0001 -1.7453 -1.7453 -1.6774 -1.6774 -1.5981 -1.5981 -1.3920 -1.3920 1.4497 1.4497 2.9324 2.9324 3.6880 3.6880 4.7747 4.7747 k = 0.1897 0.1589 0.0000 ( 9872 PWs) bands (ev): -14.1664 -14.1664 -13.9898 -13.9898 -8.1859 -8.1859 -7.7175 -7.7175 -7.4769 -7.4769 -7.3568 -7.3568 -6.0759 -6.0759 -6.0123 -6.0123 -5.6888 -5.6888 -5.5714 -5.5714 -5.3809 -5.3809 -5.2860 -5.2860 -4.0836 -4.0836 -3.7095 -3.7095 -1.9971 -1.9971 -1.7360 -1.7360 -1.6147 -1.6147 -1.6125 -1.6125 -1.3814 -1.3814 1.3644 1.3644 2.9499 2.9499 3.7074 3.7074 4.8217 4.8217 k = 0.2069 0.1733 0.0000 ( 9864 PWs) bands (ev): -14.1639 -14.1639 -13.9925 -13.9925 -8.1825 -8.1825 -7.7186 -7.7186 -7.4771 -7.4771 -7.3567 -7.3567 -6.0729 -6.0729 -6.0125 -6.0125 -5.6990 -5.6990 -5.5712 -5.5712 -5.3810 -5.3810 -5.2850 -5.2850 -4.0728 -4.0728 -3.7387 -3.7387 -2.0014 -2.0014 -1.7276 -1.7276 -1.6276 -1.6276 -1.5569 -1.5569 -1.3701 -1.3701 1.2931 1.2931 2.9673 2.9673 3.7267 3.7267 4.8639 4.8639 k = 0.2241 0.1878-0.0000 ( 9860 PWs) bands (ev): -14.1617 -14.1617 -13.9948 -13.9948 -8.1801 -8.1801 -7.7195 -7.7195 -7.4772 -7.4772 -7.3565 -7.3565 -6.0706 -6.0706 -6.0127 -6.0127 -5.7067 -5.7067 -5.5711 -5.5711 -5.3812 -5.3812 -5.2840 -5.2840 -4.0660 -4.0660 -3.7578 -3.7578 -2.0097 -2.0097 -1.7194 -1.7194 -1.6434 -1.6434 -1.5102 -1.5102 -1.3580 -1.3580 1.2391 1.2391 2.9841 2.9841 3.7453 3.7453 4.9009 4.9009 k = 0.2414 0.2022 0.0000 ( 9852 PWs) bands (ev): -14.1598 -14.1598 -13.9967 -13.9967 -8.1788 -8.1788 -7.7202 -7.7202 -7.4773 -7.4773 -7.3564 -7.3564 -6.0693 -6.0693 -6.0130 -6.0130 -5.7112 -5.7112 -5.5710 -5.5710 -5.3813 -5.3813 -5.2829 -5.2829 -4.0649 -4.0649 -3.7653 -3.7653 -2.0204 -2.0204 -1.7120 -1.7120 -1.6595 -1.6595 -1.4786 -1.4786 -1.3455 -1.3455 1.2052 1.2052 3.0002 3.0002 3.7630 3.7630 4.9329 4.9329 k = 0.2586 0.2167 0.0000 ( 9848 PWs) bands (ev): -14.1584 -14.1584 -13.9981 -13.9981 -8.1787 -8.1787 -7.7206 -7.7206 -7.4775 -7.4775 -7.3562 -7.3562 -6.0690 -6.0690 -6.0132 -6.0132 -5.7125 -5.7125 -5.5709 -5.5709 -5.3814 -5.3814 -5.2817 -5.2817 -4.0700 -4.0700 -3.7606 -3.7606 -2.0325 -2.0325 -1.7061 -1.7061 -1.6757 -1.6757 -1.4638 -1.4638 -1.3328 -1.3328 1.1932 1.1932 3.0152 3.0152 3.7794 3.7794 4.9602 4.9602 k = 0.2759 0.2311 0.0000 ( 9856 PWs) bands (ev): -14.1575 -14.1575 -13.9989 -13.9989 -8.1798 -8.1798 -7.7208 -7.7208 -7.4776 -7.4776 -7.3561 -7.3561 -6.0698 -6.0698 -6.0135 -6.0135 -5.7104 -5.7104 -5.5707 -5.5707 -5.3816 -5.3816 -5.2806 -5.2806 -4.0807 -4.0807 -3.7445 -3.7445 -2.0455 -2.0455 -1.7029 -1.7029 -1.6919 -1.6919 -1.4657 -1.4657 -1.3199 -1.3199 1.2037 1.2037 3.0290 3.0290 3.7943 3.7943 4.9834 4.9834 k = 0.2931 0.2456 0.0000 ( 9844 PWs) bands (ev): -14.1571 -14.1571 -13.9992 -13.9992 -8.1821 -8.1821 -7.7208 -7.7208 -7.4778 -7.4778 -7.3559 -7.3559 -6.0715 -6.0715 -6.0138 -6.0138 -5.7052 -5.7052 -5.5706 -5.5706 -5.3817 -5.3817 -5.2794 -5.2794 -4.0951 -4.0951 -3.7189 -3.7189 -2.0589 -2.0589 -1.7077 -1.7077 -1.7048 -1.7048 -1.4814 -1.4814 -1.3072 -1.3072 1.2355 1.2355 3.0413 3.0413 3.8075 3.8075 5.0029 5.0029 k = 0.3103 0.2600 0.0000 ( 9832 PWs) bands (ev): -14.1571 -14.1571 -13.9989 -13.9989 -8.1854 -8.1854 -7.7205 -7.7205 -7.4779 -7.4779 -7.3558 -7.3558 -6.0740 -6.0740 -6.0141 -6.0141 -5.6973 -5.6973 -5.5705 -5.5705 -5.3818 -5.3818 -5.2782 -5.2782 -4.1117 -4.1117 -3.6856 -3.6856 -2.0724 -2.0724 -1.7231 -1.7231 -1.7160 -1.7160 -1.5051 -1.5051 -1.2947 -1.2947 1.2864 1.2864 3.0522 3.0522 3.8190 3.8190 5.0186 5.0186 k = 0.3276 0.2744-0.0000 ( 9840 PWs) bands (ev): -14.1576 -14.1576 -13.9982 -13.9982 -8.1896 -8.1896 -7.7201 -7.7201 -7.4781 -7.4781 -7.3556 -7.3556 -6.0771 -6.0771 -6.0143 -6.0143 -5.6872 -5.6872 -5.5704 -5.5704 -5.3820 -5.3820 -5.2770 -5.2770 -4.1289 -4.1289 -3.6461 -3.6461 -2.0859 -2.0859 -1.7420 -1.7420 -1.7377 -1.7377 -1.5285 -1.5285 -1.2826 -1.2826 1.3532 1.3532 3.0616 3.0616 3.8286 3.8286 5.0301 5.0301 k = 0.3448 0.2889-0.0000 ( 9860 PWs) bands (ev): -14.1584 -14.1584 -13.9970 -13.9970 -8.1944 -8.1944 -7.7195 -7.7195 -7.4782 -7.4782 -7.3555 -7.3555 -6.0804 -6.0804 -6.0146 -6.0146 -5.6755 -5.6755 -5.5703 -5.5703 -5.3821 -5.3821 -5.2759 -5.2759 -4.1459 -4.1459 -3.6014 -3.6014 -2.0991 -2.0991 -1.7865 -1.7865 -1.7515 -1.7515 -1.5447 -1.5447 -1.2712 -1.2712 1.4320 1.4320 3.0695 3.0695 3.8365 3.8365 5.0364 5.0364 k = 0.3621 0.3033-0.0000 ( 9864 PWs) bands (ev): -14.1595 -14.1595 -13.9956 -13.9956 -8.1996 -8.1996 -7.7188 -7.7188 -7.4784 -7.4784 -7.3554 -7.3554 -6.0838 -6.0838 -6.0149 -6.0149 -5.6628 -5.6628 -5.5702 -5.5702 -5.3822 -5.3822 -5.2749 -5.2749 -4.1621 -4.1621 -3.5527 -3.5527 -2.1124 -2.1124 -1.8473 -1.8473 -1.7643 -1.7643 -1.5526 -1.5526 -1.2604 -1.2604 1.5187 1.5187 3.0761 3.0761 3.8428 3.8428 5.0361 5.0361 k = 0.3793 0.3178 0.0000 ( 9860 PWs) bands (ev): -14.1608 -14.1608 -13.9941 -13.9941 -8.2050 -8.2050 -7.7181 -7.7181 -7.4785 -7.4785 -7.3553 -7.3553 -6.0872 -6.0872 -6.0151 -6.0151 -5.6498 -5.6498 -5.5701 -5.5701 -5.3823 -5.3823 -5.2738 -5.2738 -4.1770 -4.1770 -3.5009 -3.5009 -2.1263 -2.1263 -1.9178 -1.9178 -1.7759 -1.7759 -1.5547 -1.5547 -1.2506 -1.2506 1.6094 1.6094 3.0815 3.0815 3.8477 3.8477 5.0281 5.0281 k = 0.3966 0.3322 0.0000 ( 9872 PWs) bands (ev): -14.1621 -14.1621 -13.9925 -13.9925 -8.2102 -8.2102 -7.7173 -7.7173 -7.4786 -7.4786 -7.3552 -7.3552 -6.0902 -6.0902 -6.0153 -6.0153 -5.6371 -5.6371 -5.5700 -5.5700 -5.3824 -5.3824 -5.2729 -5.2729 -4.1904 -4.1904 -3.4470 -3.4470 -2.1427 -2.1427 -1.9904 -1.9904 -1.7863 -1.7863 -1.5538 -1.5538 -1.2418 -1.2418 1.6998 1.6998 3.0858 3.0858 3.8514 3.8514 5.0118 5.0118 k = 0.4138 0.3467 0.0000 ( 9876 PWs) bands (ev): -14.1633 -14.1633 -13.9909 -13.9909 -8.2152 -8.2152 -7.7166 -7.7166 -7.4787 -7.4787 -7.3551 -7.3551 -6.0930 -6.0930 -6.0155 -6.0155 -5.6253 -5.6253 -5.5699 -5.5699 -5.3824 -5.3824 -5.2721 -5.2721 -4.2020 -4.2020 -3.3926 -3.3926 -2.1671 -2.1671 -2.0544 -2.0544 -1.7953 -1.7953 -1.5514 -1.5514 -1.2341 -1.2341 1.7860 1.7860 3.0892 3.0892 3.8540 3.8540 4.9880 4.9880 k = 0.4310 0.3611 0.0000 ( 9884 PWs) bands (ev): -14.1645 -14.1645 -13.9895 -13.9895 -8.2195 -8.2195 -7.7160 -7.7160 -7.4788 -7.4788 -7.3550 -7.3550 -6.0953 -6.0953 -6.0157 -6.0157 -5.6149 -5.6149 -5.5699 -5.5699 -5.3825 -5.3825 -5.2715 -5.2715 -4.2117 -4.2117 -3.3398 -3.3398 -2.2085 -2.2085 -2.0964 -2.0964 -1.8027 -1.8027 -1.5487 -1.5487 -1.2277 -1.2277 1.8638 1.8638 3.0919 3.0919 3.8559 3.8559 4.9596 4.9596 k = 0.4483 0.3756-0.0000 ( 9876 PWs) bands (ev): -14.1655 -14.1655 -13.9883 -13.9883 -8.2231 -8.2231 -7.7155 -7.7155 -7.4788 -7.4788 -7.3549 -7.3549 -6.0971 -6.0971 -6.0158 -6.0158 -5.6063 -5.6063 -5.5698 -5.5698 -5.3826 -5.3826 -5.2709 -5.2709 -4.2194 -4.2194 -3.2914 -3.2914 -2.2616 -2.2616 -2.1171 -2.1171 -1.8086 -1.8086 -1.5461 -1.5461 -1.2226 -1.2226 1.9294 1.9294 3.0939 3.0939 3.8571 3.8571 4.9306 4.9306 k = 0.4655 0.3900 0.0000 ( 9864 PWs) bands (ev): -14.1662 -14.1662 -13.9874 -13.9874 -8.2258 -8.2258 -7.7152 -7.7152 -7.4789 -7.4789 -7.3549 -7.3549 -6.0984 -6.0984 -6.0159 -6.0159 -5.5999 -5.5999 -5.5698 -5.5698 -5.3826 -5.3826 -5.2705 -5.2705 -4.2249 -4.2249 -3.2515 -3.2515 -2.3103 -2.3103 -2.1272 -2.1272 -1.8128 -1.8128 -1.5440 -1.5440 -1.2189 -1.2189 1.9794 1.9794 3.0953 3.0953 3.8578 3.8578 4.9056 4.9056 k = 0.4828 0.4044 0.0000 ( 9856 PWs) bands (ev): -14.1666 -14.1666 -13.9869 -13.9869 -8.2274 -8.2274 -7.7149 -7.7149 -7.4789 -7.4789 -7.3549 -7.3549 -6.0992 -6.0992 -6.0160 -6.0160 -5.5959 -5.5959 -5.5697 -5.5697 -5.3826 -5.3826 -5.2703 -5.2703 -4.2283 -4.2283 -3.2246 -3.2246 -2.3438 -2.3438 -2.1322 -2.1322 -1.8154 -1.8154 -1.5427 -1.5427 -1.2167 -1.2167 2.0106 2.0106 3.0962 3.0962 3.8582 3.8582 4.8887 4.8887 k = 0.5000 0.4189 0.0000 ( 9804 PWs) bands (ev): -14.1668 -14.1668 -13.9867 -13.9867 -8.2280 -8.2280 -7.7149 -7.7149 -7.4789 -7.4789 -7.3549 -7.3549 -6.0995 -6.0995 -6.0160 -6.0160 -5.5946 -5.5946 -5.5697 -5.5697 -5.3826 -5.3826 -5.2702 -5.2702 -4.2294 -4.2294 -3.2151 -3.2151 -2.3557 -2.3557 -2.1337 -2.1337 -1.8163 -1.8163 -1.5423 -1.5423 -1.2159 -1.2159 2.0213 2.0213 3.0965 3.0965 3.8584 3.8584 4.8828 4.8828 k = 0.5000 0.4189 0.0000 ( 9804 PWs) bands (ev): -14.1668 -14.1668 -13.9867 -13.9867 -8.2280 -8.2280 -7.7149 -7.7149 -7.4789 -7.4789 -7.3549 -7.3549 -6.0995 -6.0995 -6.0160 -6.0160 -5.5946 -5.5946 -5.5697 -5.5697 -5.3826 -5.3826 -5.2702 -5.2702 -4.2294 -4.2294 -3.2151 -3.2151 -2.3557 -2.3557 -2.1337 -2.1337 -1.8163 -1.8163 -1.5423 -1.5423 -1.2159 -1.2159 2.0213 2.0213 3.0965 3.0965 3.8584 3.8584 4.8828 4.8828 k = 0.4899 0.4310 0.0158 ( 9840 PWs) bands (ev): -14.1668 -14.1668 -13.9867 -13.9867 -8.2280 -8.2280 -7.7149 -7.7149 -7.4789 -7.4789 -7.3549 -7.3549 -6.0995 -6.0995 -6.0160 -6.0160 -5.5946 -5.5946 -5.5697 -5.5697 -5.3826 -5.3826 -5.2702 -5.2702 -4.2294 -4.2294 -3.2151 -3.2151 -2.3561 -2.3561 -2.1333 -2.1333 -1.8159 -1.8159 -1.5425 -1.5425 -1.2161 -1.2161 2.0217 2.0217 3.0943 3.0943 3.8548 3.8548 4.8825 4.8825 k = 0.4797 0.4431 0.0316 ( 9850 PWs) bands (ev): -14.1669 -14.1669 -13.9866 -13.9866 -8.2280 -8.2280 -7.7148 -7.7148 -7.4789 -7.4789 -7.3549 -7.3549 -6.0995 -6.0995 -6.0160 -6.0160 -5.5945 -5.5945 -5.5697 -5.5697 -5.3826 -5.3826 -5.2703 -5.2703 -4.2292 -4.2292 -3.2151 -3.2151 -2.3573 -2.3573 -2.1319 -2.1319 -1.8148 -1.8148 -1.5431 -1.5431 -1.2168 -1.2168 2.0231 2.0231 3.0879 3.0879 3.8444 3.8444 4.8816 4.8816 k = 0.4696 0.4552 0.0474 ( 9844 PWs) bands (ev): -14.1670 -14.1670 -13.9865 -13.9865 -8.2280 -8.2280 -7.7148 -7.7148 -7.4789 -7.4789 -7.3549 -7.3549 -6.0996 -6.0996 -6.0159 -6.0159 -5.5944 -5.5944 -5.5697 -5.5697 -5.3826 -5.3826 -5.2704 -5.2704 -4.2291 -4.2291 -3.2150 -3.2150 -2.3592 -2.3592 -2.1297 -2.1297 -1.8129 -1.8129 -1.5441 -1.5441 -1.2178 -1.2178 2.0254 2.0254 3.0772 3.0772 3.8278 3.8278 4.8794 4.8794 k = 0.4594 0.4673 0.0632 ( 9858 PWs) bands (ev): -14.1671 -14.1671 -13.9863 -13.9863 -8.2280 -8.2280 -7.7148 -7.7148 -7.4789 -7.4789 -7.3549 -7.3549 -6.0996 -6.0996 -6.0159 -6.0159 -5.5943 -5.5943 -5.5697 -5.5697 -5.3826 -5.3826 -5.2705 -5.2705 -4.2288 -4.2288 -3.2150 -3.2150 -2.3617 -2.3617 -2.1267 -2.1267 -1.8103 -1.8103 -1.5455 -1.5455 -1.2193 -1.2193 2.0286 2.0286 3.0624 3.0624 3.8062 3.8062 4.8750 4.8750 k = 0.4493 0.4794 0.0790 ( 9858 PWs) bands (ev): -14.1673 -14.1673 -13.9861 -13.9861 -8.2280 -8.2280 -7.7147 -7.7147 -7.4788 -7.4788 -7.3549 -7.3549 -6.0997 -6.0997 -6.0158 -6.0158 -5.5941 -5.5941 -5.5697 -5.5697 -5.3826 -5.3826 -5.2707 -5.2707 -4.2285 -4.2285 -3.2149 -3.2149 -2.3650 -2.3650 -2.1229 -2.1229 -1.8070 -1.8070 -1.5472 -1.5472 -1.2212 -1.2212 2.0326 2.0326 3.0437 3.0437 3.7807 3.7807 4.8678 4.8678 k = 0.4392 0.4915 0.0948 ( 9854 PWs) bands (ev): -14.1675 -14.1675 -13.9859 -13.9859 -8.2280 -8.2280 -7.7146 -7.7146 -7.4788 -7.4788 -7.3550 -7.3550 -6.0998 -6.0998 -6.0158 -6.0158 -5.5939 -5.5939 -5.5697 -5.5697 -5.3825 -5.3825 -5.2710 -5.2710 -4.2281 -4.2281 -3.2147 -3.2147 -2.3688 -2.3688 -2.1184 -2.1184 -1.8030 -1.8030 -1.5494 -1.5494 -1.2235 -1.2235 2.0375 2.0375 3.0214 3.0214 3.7525 3.7525 4.8572 4.8572 k = 0.4290 0.5036 0.1105 ( 9850 PWs) bands (ev): -14.1678 -14.1678 -13.9856 -13.9856 -8.2280 -8.2280 -7.7145 -7.7145 -7.4788 -7.4788 -7.3550 -7.3550 -6.0999 -6.0999 -6.0157 -6.0157 -5.5936 -5.5936 -5.5697 -5.5697 -5.3825 -5.3825 -5.2712 -5.2712 -4.2277 -4.2277 -3.2146 -3.2146 -2.3732 -2.3732 -2.1133 -2.1133 -1.7984 -1.7984 -1.5519 -1.5519 -1.2262 -1.2262 2.0432 2.0432 2.9956 2.9956 3.7225 3.7225 4.8429 4.8429 k = 0.4189 0.5157 0.1263 ( 9844 PWs) bands (ev): -14.1680 -14.1680 -13.9853 -13.9853 -8.2280 -8.2280 -7.7144 -7.7144 -7.4787 -7.4787 -7.3550 -7.3550 -6.1000 -6.1000 -6.0156 -6.0156 -5.5933 -5.5933 -5.5697 -5.5697 -5.3825 -5.3825 -5.2716 -5.2716 -4.2271 -4.2271 -3.2144 -3.2144 -2.3780 -2.3780 -2.1075 -2.1075 -1.7931 -1.7931 -1.5548 -1.5548 -1.2293 -1.2293 2.0496 2.0496 2.9669 2.9669 3.6919 3.6919 4.8251 4.8251 k = 0.4087 0.5278 0.1421 ( 9852 PWs) bands (ev): -14.1684 -14.1684 -13.9850 -13.9850 -8.2280 -8.2280 -7.7143 -7.7143 -7.4787 -7.4787 -7.3551 -7.3551 -6.1002 -6.1002 -6.0155 -6.0155 -5.5930 -5.5930 -5.5697 -5.5697 -5.3825 -5.3825 -5.2719 -5.2719 -4.2265 -4.2265 -3.2142 -3.2142 -2.3833 -2.3833 -2.1011 -2.1011 -1.7873 -1.7873 -1.5580 -1.5580 -1.2327 -1.2327 2.0566 2.0566 2.9357 2.9357 3.6611 3.6611 4.8041 4.8041 k = 0.3986 0.5399 0.1579 ( 9854 PWs) bands (ev): -14.1687 -14.1687 -13.9846 -13.9846 -8.2280 -8.2280 -7.7142 -7.7142 -7.4786 -7.4786 -7.3551 -7.3551 -6.1003 -6.1003 -6.0154 -6.0154 -5.5926 -5.5926 -5.5697 -5.5697 -5.3824 -5.3824 -5.2723 -5.2723 -4.2259 -4.2259 -3.2139 -3.2139 -2.3889 -2.3889 -2.0943 -2.0943 -1.7809 -1.7809 -1.5617 -1.5617 -1.2365 -1.2365 2.0643 2.0643 2.9025 2.9025 3.6308 3.6308 4.7805 4.7805 k = 0.3884 0.5520 0.1737 ( 9860 PWs) bands (ev): -14.1691 -14.1691 -13.9842 -13.9842 -8.2281 -8.2281 -7.7141 -7.7141 -7.4786 -7.4786 -7.3552 -7.3552 -6.1005 -6.1005 -6.0153 -6.0153 -5.5922 -5.5922 -5.5697 -5.5697 -5.3824 -5.3824 -5.2727 -5.2727 -4.2252 -4.2252 -3.2136 -3.2136 -2.3948 -2.3948 -2.0870 -2.0870 -1.7740 -1.7740 -1.5656 -1.5656 -1.2407 -1.2407 2.0725 2.0725 2.8679 2.8679 3.6013 3.6013 4.7550 4.7550 k = 0.3783 0.5642 0.1895 ( 9864 PWs) bands (ev): -14.1695 -14.1695 -13.9837 -13.9837 -8.2281 -8.2281 -7.7139 -7.7139 -7.4785 -7.4785 -7.3552 -7.3552 -6.1007 -6.1007 -6.0152 -6.0152 -5.5918 -5.5918 -5.5697 -5.5697 -5.3824 -5.3824 -5.2732 -5.2732 -4.2244 -4.2244 -3.2132 -3.2132 -2.4010 -2.4010 -2.0794 -2.0794 -1.7666 -1.7666 -1.5699 -1.5699 -1.2452 -1.2452 2.0811 2.0811 2.8323 2.8323 3.5728 3.5728 4.7283 4.7283 k = 0.3682 0.5763 0.2053 ( 9870 PWs) bands (ev): -14.1700 -14.1700 -13.9832 -13.9832 -8.2281 -8.2281 -7.7138 -7.7138 -7.4785 -7.4785 -7.3553 -7.3553 -6.1008 -6.1008 -6.0151 -6.0151 -5.5913 -5.5913 -5.5696 -5.5696 -5.3823 -5.3823 -5.2737 -5.2737 -4.2236 -4.2236 -3.2128 -3.2128 -2.4074 -2.4074 -2.0714 -2.0714 -1.7588 -1.7588 -1.5745 -1.5745 -1.2501 -1.2501 2.0901 2.0901 2.7964 2.7964 3.5455 3.5455 4.7013 4.7013 k = 0.3580 0.5884 0.2211 ( 9868 PWs) bands (ev): -14.1705 -14.1705 -13.9827 -13.9827 -8.2281 -8.2281 -7.7136 -7.7136 -7.4784 -7.4784 -7.3553 -7.3553 -6.1010 -6.1010 -6.0149 -6.0149 -5.5909 -5.5909 -5.5696 -5.5696 -5.3823 -5.3823 -5.2742 -5.2742 -4.2226 -4.2226 -3.2123 -3.2123 -2.4140 -2.4140 -2.0631 -2.0631 -1.7507 -1.7507 -1.5793 -1.5793 -1.2552 -1.2552 2.0994 2.0994 2.7607 2.7607 3.5194 3.5194 4.6745 4.6745 k = 0.3479 0.6005 0.2369 ( 9860 PWs) bands (ev): -14.1710 -14.1710 -13.9822 -13.9822 -8.2281 -8.2281 -7.7134 -7.7134 -7.4784 -7.4784 -7.3554 -7.3554 -6.1012 -6.1012 -6.0148 -6.0148 -5.5903 -5.5903 -5.5696 -5.5696 -5.3822 -5.3822 -5.2747 -5.2747 -4.2217 -4.2217 -3.2117 -3.2117 -2.4207 -2.4207 -2.0545 -2.0545 -1.7422 -1.7422 -1.5845 -1.5845 -1.2606 -1.2606 2.1089 2.1089 2.7256 2.7256 3.4946 3.4946 4.6487 4.6487 k = 0.3377 0.6126 0.2527 ( 9884 PWs) bands (ev): -14.1715 -14.1715 -13.9816 -13.9816 -8.2281 -8.2281 -7.7133 -7.7133 -7.4783 -7.4783 -7.3555 -7.3555 -6.1014 -6.1014 -6.0147 -6.0147 -5.5898 -5.5898 -5.5696 -5.5696 -5.3822 -5.3822 -5.2753 -5.2753 -4.2207 -4.2207 -3.2111 -3.2111 -2.4275 -2.4275 -2.0458 -2.0458 -1.7335 -1.7335 -1.5899 -1.5899 -1.2663 -1.2663 2.1185 2.1185 2.6917 2.6917 3.4712 3.4712 4.6242 4.6242 k = 0.3377 0.6126 0.2527 ( 9884 PWs) bands (ev): -14.1715 -14.1715 -13.9816 -13.9816 -8.2281 -8.2281 -7.7133 -7.7133 -7.4783 -7.4783 -7.3555 -7.3555 -6.1014 -6.1014 -6.0147 -6.0147 -5.5898 -5.5898 -5.5696 -5.5696 -5.3822 -5.3822 -5.2753 -5.2753 -4.2207 -4.2207 -3.2111 -3.2111 -2.4275 -2.4275 -2.0458 -2.0458 -1.7335 -1.7335 -1.5899 -1.5899 -1.2663 -1.2663 2.1185 2.1185 2.6917 2.6917 3.4712 3.4712 4.6242 4.6242 k = 0.3179 0.6064 0.2607 ( 9883 PWs) bands (ev): -14.1717 -14.1717 -13.9815 -13.9815 -8.2277 -8.2277 -7.7132 -7.7132 -7.4783 -7.4783 -7.3555 -7.3555 -6.1013 -6.1013 -6.0146 -6.0146 -5.5905 -5.5905 -5.5696 -5.5696 -5.3821 -5.3821 -5.2756 -5.2756 -4.2193 -4.2193 -3.2183 -3.2183 -2.4216 -2.4216 -2.0403 -2.0403 -1.7284 -1.7284 -1.5931 -1.5931 -1.2699 -1.2699 2.1146 2.1146 2.6763 2.6763 3.4603 3.4603 4.6120 4.6120 k = 0.2980 0.6003 0.2687 ( 9872 PWs) bands (ev): -14.1716 -14.1716 -13.9816 -13.9816 -8.2265 -8.2265 -7.7133 -7.7133 -7.4782 -7.4782 -7.3555 -7.3555 -6.1008 -6.1008 -6.0145 -6.0145 -5.5930 -5.5930 -5.5697 -5.5697 -5.3821 -5.3821 -5.2760 -5.2760 -4.2164 -4.2164 -3.2397 -3.2397 -2.3979 -2.3979 -2.0327 -2.0327 -1.7221 -1.7221 -1.5970 -1.5970 -1.2746 -1.2746 2.0936 2.0936 2.6638 2.6638 3.4508 3.4508 4.5995 4.5995 k = 0.2781 0.5941 0.2768 ( 9865 PWs) bands (ev): -14.1712 -14.1712 -13.9821 -13.9821 -8.2245 -8.2245 -7.7135 -7.7135 -7.4781 -7.4781 -7.3556 -7.3556 -6.0999 -6.0999 -6.0144 -6.0144 -5.5974 -5.5974 -5.5699 -5.5699 -5.3821 -5.3821 -5.2765 -5.2765 -4.2120 -4.2120 -3.2724 -3.2724 -2.3597 -2.3597 -2.0228 -2.0228 -1.7146 -1.7146 -1.6015 -1.6015 -1.2805 -1.2805 2.0569 2.0569 2.6540 2.6540 3.4426 3.4426 4.5866 4.5866 k = 0.2583 0.5879 0.2848 ( 9859 PWs) bands (ev): -14.1707 -14.1707 -13.9828 -13.9828 -8.2219 -8.2219 -7.7138 -7.7138 -7.4781 -7.4781 -7.3557 -7.3557 -6.0985 -6.0985 -6.0143 -6.0143 -5.6036 -5.6036 -5.5700 -5.5700 -5.3820 -5.3820 -5.2770 -5.2770 -4.2060 -4.2060 -3.3131 -3.3131 -2.3113 -2.3113 -2.0102 -2.0102 -1.7062 -1.7062 -1.6065 -1.6065 -1.2876 -1.2876 2.0065 2.0065 2.6462 2.6462 3.4357 3.4357 4.5733 4.5733 k = 0.2384 0.5818 0.2929 ( 9858 PWs) bands (ev): -14.1699 -14.1699 -13.9838 -13.9838 -8.2186 -8.2186 -7.7143 -7.7143 -7.4780 -7.4780 -7.3557 -7.3557 -6.0968 -6.0968 -6.0142 -6.0142 -5.6113 -5.6113 -5.5702 -5.5702 -5.3819 -5.3819 -5.2776 -5.2776 -4.1985 -4.1985 -3.3585 -3.3585 -2.2570 -2.2570 -1.9943 -1.9943 -1.6969 -1.6969 -1.6115 -1.6115 -1.2957 -1.2957 1.9452 1.9452 2.6398 2.6398 3.4297 3.4297 4.5598 4.5598 k = 0.2185 0.5756 0.3009 ( 9860 PWs) bands (ev): -14.1689 -14.1689 -13.9850 -13.9850 -8.2148 -8.2148 -7.7148 -7.7148 -7.4780 -7.4780 -7.3558 -7.3558 -6.0948 -6.0948 -6.0140 -6.0140 -5.6204 -5.6204 -5.5703 -5.5703 -5.3819 -5.3819 -5.2782 -5.2782 -4.1896 -4.1896 -3.4064 -3.4064 -2.2015 -2.2015 -1.9736 -1.9736 -1.6871 -1.6871 -1.6162 -1.6162 -1.3048 -1.3048 1.8756 1.8756 2.6342 2.6342 3.4247 3.4247 4.5463 4.5463 k = 0.1987 0.5695 0.3089 ( 9865 PWs) bands (ev): -14.1678 -14.1678 -13.9864 -13.9864 -8.2106 -8.2106 -7.7154 -7.7154 -7.4779 -7.4779 -7.3558 -7.3558 -6.0924 -6.0924 -6.0139 -6.0139 -5.6305 -5.6305 -5.5704 -5.5704 -5.3818 -5.3818 -5.2789 -5.2789 -4.1795 -4.1795 -3.4548 -3.4548 -2.1494 -2.1494 -1.9465 -1.9465 -1.6777 -1.6777 -1.6193 -1.6193 -1.3149 -1.3149 1.8003 1.8003 2.6293 2.6293 3.4205 3.4205 4.5331 4.5331 k = 0.1788 0.5633 0.3170 ( 9860 PWs) bands (ev): -14.1665 -14.1665 -13.9879 -13.9879 -8.2061 -8.2061 -7.7161 -7.7161 -7.4778 -7.4778 -7.3559 -7.3559 -6.0897 -6.0897 -6.0138 -6.0138 -5.6414 -5.6414 -5.5705 -5.5705 -5.3817 -5.3817 -5.2795 -5.2795 -4.1681 -4.1681 -3.5026 -3.5026 -2.1048 -2.1048 -1.9117 -1.9117 -1.6699 -1.6699 -1.6188 -1.6188 -1.3256 -1.3256 1.7218 1.7218 2.6247 2.6247 3.4170 3.4170 4.5203 4.5203 k = 0.1589 0.5571 0.3250 ( 9870 PWs) bands (ev): -14.1652 -14.1652 -13.9894 -13.9894 -8.2015 -8.2015 -7.7168 -7.7168 -7.4778 -7.4778 -7.3560 -7.3560 -6.0868 -6.0868 -6.0137 -6.0137 -5.6527 -5.6527 -5.5706 -5.5706 -5.3817 -5.3817 -5.2801 -5.2801 -4.1557 -4.1557 -3.5487 -3.5487 -2.0696 -2.0696 -1.8706 -1.8706 -1.6652 -1.6652 -1.6122 -1.6122 -1.3370 -1.3370 1.6425 1.6425 2.6206 2.6206 3.4141 3.4141 4.5082 4.5082 k = 0.1391 0.5510 0.3330 ( 9875 PWs) bands (ev): -14.1638 -14.1638 -13.9910 -13.9910 -8.1970 -8.1970 -7.7175 -7.7175 -7.4777 -7.4777 -7.3560 -7.3560 -6.0838 -6.0838 -6.0137 -6.0137 -5.6640 -5.6640 -5.5707 -5.5707 -5.3816 -5.3816 -5.2807 -5.2807 -4.1425 -4.1425 -3.5924 -3.5924 -2.0426 -2.0426 -1.8281 -1.8281 -1.6625 -1.6625 -1.5989 -1.5989 -1.3489 -1.3489 1.5647 1.5647 2.6168 2.6168 3.4117 3.4117 4.4970 4.4970 k = 0.1192 0.5448 0.3411 ( 9871 PWs) bands (ev): -14.1625 -14.1625 -13.9926 -13.9926 -8.1927 -8.1927 -7.7182 -7.7182 -7.4776 -7.4776 -7.3561 -7.3561 -6.0807 -6.0807 -6.0136 -6.0136 -5.6749 -5.6749 -5.5707 -5.5707 -5.3815 -5.3815 -5.2812 -5.2812 -4.1287 -4.1287 -3.6330 -3.6330 -2.0215 -2.0215 -1.7913 -1.7913 -1.6584 -1.6584 -1.5795 -1.5795 -1.3608 -1.3608 1.4908 1.4908 2.6135 2.6135 3.4098 3.4098 4.4870 4.4870 k = 0.0993 0.5387 0.3491 ( 9876 PWs) bands (ev): -14.1613 -14.1613 -13.9940 -13.9940 -8.1887 -8.1887 -7.7189 -7.7189 -7.4776 -7.4776 -7.3561 -7.3561 -6.0778 -6.0778 -6.0136 -6.0136 -5.6850 -5.6850 -5.5708 -5.5708 -5.3815 -5.3815 -5.2817 -5.2817 -4.1147 -4.1147 -3.6699 -3.6699 -2.0046 -2.0046 -1.7663 -1.7663 -1.6498 -1.6498 -1.5551 -1.5551 -1.3726 -1.3726 1.4230 1.4230 2.6106 2.6106 3.4083 3.4083 4.4781 4.4781 k = 0.0795 0.5325 0.3571 ( 9878 PWs) bands (ev): -14.1602 -14.1602 -13.9953 -13.9953 -8.1852 -8.1852 -7.7195 -7.7195 -7.4776 -7.4776 -7.3562 -7.3562 -6.0750 -6.0750 -6.0135 -6.0135 -5.6940 -5.6940 -5.5708 -5.5708 -5.3814 -5.3814 -5.2821 -5.2821 -4.1011 -4.1011 -3.7024 -3.7024 -1.9910 -1.9910 -1.7538 -1.7538 -1.6373 -1.6373 -1.5275 -1.5275 -1.3838 -1.3838 1.3636 1.3636 2.6082 2.6082 3.4071 3.4071 4.4707 4.4707 k = 0.0596 0.5263 0.3652 ( 9879 PWs) bands (ev): -14.1593 -14.1593 -13.9964 -13.9964 -8.1824 -8.1824 -7.7200 -7.7200 -7.4775 -7.4775 -7.3562 -7.3562 -6.0727 -6.0727 -6.0135 -6.0135 -5.7014 -5.7014 -5.5709 -5.5709 -5.3814 -5.3814 -5.2824 -5.2824 -4.0887 -4.0887 -3.7296 -3.7296 -1.9801 -1.9801 -1.7496 -1.7496 -1.6242 -1.6242 -1.5002 -1.5002 -1.3939 -1.3939 1.3146 1.3146 2.6064 2.6064 3.4062 3.4062 4.4648 4.4648 k = 0.0397 0.5202 0.3732 ( 9879 PWs) bands (ev): -14.1586 -14.1586 -13.9972 -13.9972 -8.1803 -8.1803 -7.7203 -7.7203 -7.4775 -7.4775 -7.3562 -7.3562 -6.0709 -6.0709 -6.0135 -6.0135 -5.7070 -5.7070 -5.5709 -5.5709 -5.3814 -5.3814 -5.2827 -5.2827 -4.0785 -4.0785 -3.7504 -3.7504 -1.9722 -1.9722 -1.7492 -1.7492 -1.6136 -1.6136 -1.4772 -1.4772 -1.4022 -1.4022 1.2781 1.2781 2.6050 2.6050 3.4057 3.4057 4.4605 4.4605 k = 0.0199 0.5140 0.3813 ( 9882 PWs) bands (ev): -14.1582 -14.1582 -13.9977 -13.9977 -8.1790 -8.1790 -7.7206 -7.7206 -7.4775 -7.4775 -7.3562 -7.3562 -6.0698 -6.0698 -6.0135 -6.0135 -5.7104 -5.7104 -5.5709 -5.5709 -5.3814 -5.3814 -5.2828 -5.2828 -4.0717 -4.0717 -3.7636 -3.7636 -1.9673 -1.9673 -1.7499 -1.7499 -1.6067 -1.6067 -1.4617 -1.4617 -1.4079 -1.4079 1.2555 1.2555 2.6042 2.6042 3.4053 3.4053 4.4579 4.4579 k = 0.0000 0.5079 0.3893 ( 9874 PWs) bands (ev): -14.1580 -14.1580 -13.9979 -13.9979 -8.1785 -8.1785 -7.7206 -7.7206 -7.4775 -7.4775 -7.3562 -7.3562 -6.0694 -6.0694 -6.0135 -6.0135 -5.7116 -5.7116 -5.5709 -5.5709 -5.3814 -5.3814 -5.2829 -5.2829 -4.0693 -4.0693 -3.7682 -3.7682 -1.9656 -1.9656 -1.7502 -1.7502 -1.6043 -1.6043 -1.4562 -1.4562 -1.4100 -1.4100 1.2479 1.2479 2.6039 2.6039 3.4052 3.4052 4.4570 4.4570 k = 0.0000 0.5079 0.3893 ( 9874 PWs) bands (ev): -14.1580 -14.1580 -13.9979 -13.9979 -8.1785 -8.1785 -7.7206 -7.7206 -7.4775 -7.4775 -7.3562 -7.3562 -6.0694 -6.0694 -6.0135 -6.0135 -5.7116 -5.7116 -5.5709 -5.5709 -5.3814 -5.3814 -5.2829 -5.2829 -4.0693 -4.0693 -3.7682 -3.7682 -1.9656 -1.9656 -1.7502 -1.7502 -1.6043 -1.6043 -1.4562 -1.4562 -1.4100 -1.4100 1.2479 1.2479 2.6039 2.6039 3.4052 3.4052 4.4570 4.4570 k = 0.0104 0.4954 0.4055 ( 9872 PWs) bands (ev): -14.1580 -14.1580 -13.9979 -13.9979 -8.1785 -8.1785 -7.7206 -7.7206 -7.4775 -7.4775 -7.3562 -7.3562 -6.0694 -6.0694 -6.0135 -6.0135 -5.7116 -5.7116 -5.5709 -5.5709 -5.3814 -5.3814 -5.2829 -5.2829 -4.0691 -4.0691 -3.7681 -3.7681 -1.9660 -1.9660 -1.7512 -1.7512 -1.6037 -1.6037 -1.4567 -1.4567 -1.4095 -1.4095 1.2479 1.2479 2.6047 2.6047 3.4044 3.4044 4.4583 4.4583 k = 0.0208 0.4830 0.4217 ( 9872 PWs) bands (ev): -14.1580 -14.1580 -13.9979 -13.9979 -8.1785 -8.1785 -7.7206 -7.7206 -7.4775 -7.4775 -7.3562 -7.3562 -6.0694 -6.0694 -6.0135 -6.0135 -5.7116 -5.7116 -5.5709 -5.5709 -5.3813 -5.3813 -5.2829 -5.2829 -4.0687 -4.0687 -3.7679 -3.7679 -1.9672 -1.9672 -1.7539 -1.7539 -1.6020 -1.6020 -1.4582 -1.4582 -1.4078 -1.4078 1.2479 1.2479 2.6069 2.6069 3.4018 3.4018 4.4621 4.4621 k = 0.0312 0.4706 0.4380 ( 9872 PWs) bands (ev): -14.1580 -14.1580 -13.9978 -13.9978 -8.1785 -8.1785 -7.7206 -7.7206 -7.4775 -7.4775 -7.3562 -7.3562 -6.0694 -6.0694 -6.0135 -6.0135 -5.7116 -5.7116 -5.5708 -5.5708 -5.3813 -5.3813 -5.2829 -5.2829 -4.0680 -4.0680 -3.7677 -3.7677 -1.9691 -1.9691 -1.7583 -1.7583 -1.5994 -1.5994 -1.4604 -1.4604 -1.4052 -1.4052 1.2480 1.2480 2.6105 2.6105 3.3978 3.3978 4.4684 4.4684 k = 0.0417 0.4581 0.4542 ( 9876 PWs) bands (ev): -14.1580 -14.1580 -13.9978 -13.9978 -8.1785 -8.1785 -7.7206 -7.7206 -7.4775 -7.4775 -7.3562 -7.3562 -6.0694 -6.0694 -6.0134 -6.0134 -5.7116 -5.7116 -5.5707 -5.5707 -5.3813 -5.3813 -5.2829 -5.2829 -4.0670 -4.0670 -3.7673 -3.7673 -1.9718 -1.9718 -1.7642 -1.7642 -1.5959 -1.5959 -1.4630 -1.4630 -1.4021 -1.4021 1.2480 1.2480 2.6155 2.6155 3.3923 3.3923 4.4770 4.4770 k = 0.0521 0.4457 0.4704 ( 9872 PWs) bands (ev): -14.1580 -14.1580 -13.9978 -13.9978 -8.1785 -8.1785 -7.7206 -7.7206 -7.4774 -7.4774 -7.3562 -7.3562 -6.0694 -6.0694 -6.0134 -6.0134 -5.7117 -5.7117 -5.5706 -5.5706 -5.3813 -5.3813 -5.2829 -5.2829 -4.0658 -4.0658 -3.7668 -3.7668 -1.9751 -1.9751 -1.7712 -1.7712 -1.5919 -1.5919 -1.4660 -1.4660 -1.3985 -1.3985 1.2481 1.2481 2.6217 2.6217 3.3857 3.3857 4.4878 4.4878 k = 0.0625 0.4333 0.4866 ( 9890 PWs) bands (ev): -14.1580 -14.1580 -13.9978 -13.9978 -8.1785 -8.1785 -7.7207 -7.7207 -7.4774 -7.4774 -7.3561 -7.3561 -6.0695 -6.0695 -6.0134 -6.0134 -5.7117 -5.7117 -5.5705 -5.5705 -5.3812 -5.3812 -5.2829 -5.2829 -4.0643 -4.0643 -3.7662 -3.7662 -1.9791 -1.9791 -1.7791 -1.7791 -1.5875 -1.5875 -1.4692 -1.4692 -1.3947 -1.3947 1.2482 1.2482 2.6289 2.6289 3.3782 3.3782 4.5006 4.5006 k = 0.0729 0.4208 0.5028 ( 9888 PWs) bands (ev): -14.1580 -14.1580 -13.9978 -13.9978 -8.1785 -8.1785 -7.7207 -7.7207 -7.4774 -7.4774 -7.3561 -7.3561 -6.0695 -6.0695 -6.0133 -6.0133 -5.7117 -5.7117 -5.5704 -5.5704 -5.3812 -5.3812 -5.2829 -5.2829 -4.0626 -4.0626 -3.7655 -3.7655 -1.9836 -1.9836 -1.7877 -1.7877 -1.5830 -1.5830 -1.4724 -1.4724 -1.3908 -1.3908 1.2483 1.2483 2.6370 2.6370 3.3702 3.3702 4.5153 4.5153 k = 0.0833 0.4084 0.5191 ( 9884 PWs) bands (ev): -14.1580 -14.1580 -13.9978 -13.9978 -8.1785 -8.1785 -7.7207 -7.7207 -7.4774 -7.4774 -7.3561 -7.3561 -6.0695 -6.0695 -6.0133 -6.0133 -5.7117 -5.7117 -5.5702 -5.5702 -5.3811 -5.3811 -5.2829 -5.2829 -4.0608 -4.0608 -3.7648 -3.7648 -1.9885 -1.9885 -1.7967 -1.7967 -1.5784 -1.5784 -1.4755 -1.4755 -1.3868 -1.3868 1.2484 1.2484 2.6458 2.6458 3.3620 3.3620 4.5314 4.5314 k = 0.0938 0.3959 0.5353 ( 9896 PWs) bands (ev): -14.1579 -14.1579 -13.9978 -13.9978 -8.1785 -8.1785 -7.7207 -7.7207 -7.4774 -7.4774 -7.3560 -7.3560 -6.0696 -6.0696 -6.0132 -6.0132 -5.7118 -5.7118 -5.5701 -5.5701 -5.3810 -5.3810 -5.2829 -5.2829 -4.0587 -4.0587 -3.7640 -3.7640 -1.9938 -1.9938 -1.8060 -1.8060 -1.5738 -1.5738 -1.4786 -1.4786 -1.3830 -1.3830 1.2485 1.2485 2.6551 2.6551 3.3539 3.3539 4.5487 4.5487 k = 0.1042 0.3835 0.5515 ( 9898 PWs) bands (ev): -14.1579 -14.1579 -13.9978 -13.9978 -8.1785 -8.1785 -7.7207 -7.7207 -7.4774 -7.4774 -7.3560 -7.3560 -6.0696 -6.0696 -6.0132 -6.0132 -5.7118 -5.7118 -5.5699 -5.5699 -5.3810 -5.3810 -5.2829 -5.2829 -4.0566 -4.0566 -3.7632 -3.7632 -1.9994 -1.9994 -1.8154 -1.8154 -1.5693 -1.5693 -1.4817 -1.4817 -1.3792 -1.3792 1.2486 1.2486 2.6646 2.6646 3.3462 3.3462 4.5669 4.5669 k = 0.1146 0.3711 0.5677 ( 9904 PWs) bands (ev): -14.1579 -14.1579 -13.9978 -13.9978 -8.1785 -8.1785 -7.7207 -7.7207 -7.4774 -7.4774 -7.3559 -7.3559 -6.0696 -6.0696 -6.0131 -6.0131 -5.7118 -5.7118 -5.5697 -5.5697 -5.3809 -5.3809 -5.2829 -5.2829 -4.0544 -4.0544 -3.7623 -3.7623 -2.0052 -2.0052 -1.8247 -1.8247 -1.5650 -1.5650 -1.4846 -1.4846 -1.3757 -1.3757 1.2486 1.2486 2.6740 2.6740 3.3391 3.3391 4.5854 4.5854 k = 0.1250 0.3586 0.5839 ( 9896 PWs) bands (ev): -14.1579 -14.1579 -13.9977 -13.9977 -8.1785 -8.1785 -7.7207 -7.7207 -7.4774 -7.4774 -7.3559 -7.3559 -6.0697 -6.0697 -6.0131 -6.0131 -5.7119 -5.7119 -5.5696 -5.5696 -5.3808 -5.3808 -5.2829 -5.2829 -4.0521 -4.0521 -3.7614 -3.7614 -2.0110 -2.0110 -1.8339 -1.8339 -1.5608 -1.5608 -1.4875 -1.4875 -1.3723 -1.3723 1.2487 1.2487 2.6832 2.6832 3.3330 3.3330 4.6040 4.6040 k = 0.1354 0.3462 0.6002 ( 9898 PWs) bands (ev): -14.1579 -14.1579 -13.9977 -13.9977 -8.1786 -8.1786 -7.7207 -7.7207 -7.4774 -7.4774 -7.3558 -7.3558 -6.0697 -6.0697 -6.0130 -6.0130 -5.7119 -5.7119 -5.5694 -5.5694 -5.3808 -5.3808 -5.2830 -5.2830 -4.0498 -4.0498 -3.7605 -3.7605 -2.0168 -2.0168 -1.8428 -1.8428 -1.5569 -1.5569 -1.4903 -1.4903 -1.3692 -1.3692 1.2487 1.2487 2.6920 2.6920 3.3279 3.3279 4.6222 4.6222 k = 0.1458 0.3338 0.6164 ( 9902 PWs) bands (ev): -14.1578 -14.1578 -13.9977 -13.9977 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3558 -7.3558 -6.0697 -6.0697 -6.0129 -6.0129 -5.7119 -5.7119 -5.5692 -5.5692 -5.3807 -5.3807 -5.2830 -5.2830 -4.0476 -4.0476 -3.7597 -3.7597 -2.0225 -2.0225 -1.8513 -1.8513 -1.5531 -1.5531 -1.4929 -1.4929 -1.3663 -1.3663 1.2487 1.2487 2.7001 2.7001 3.3240 3.3240 4.6395 4.6395 k = 0.1562 0.3213 0.6326 ( 9906 PWs) bands (ev): -14.1578 -14.1578 -13.9977 -13.9977 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3558 -7.3558 -6.0698 -6.0698 -6.0129 -6.0129 -5.7120 -5.7120 -5.5690 -5.5690 -5.3806 -5.3806 -5.2830 -5.2830 -4.0454 -4.0454 -3.7588 -3.7588 -2.0279 -2.0279 -1.8593 -1.8593 -1.5494 -1.5494 -1.4956 -1.4956 -1.3636 -1.3636 1.2488 1.2488 2.7074 2.7074 3.3213 3.3213 4.6557 4.6557 k = 0.1667 0.3089 0.6488 ( 9910 PWs) bands (ev): -14.1578 -14.1578 -13.9977 -13.9977 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3557 -7.3557 -6.0698 -6.0698 -6.0128 -6.0128 -5.7120 -5.7120 -5.5689 -5.5689 -5.3806 -5.3806 -5.2830 -5.2830 -4.0433 -4.0433 -3.7580 -3.7580 -2.0331 -2.0331 -1.8667 -1.8667 -1.5460 -1.5460 -1.4982 -1.4982 -1.3612 -1.3612 1.2488 1.2488 2.7139 2.7139 3.3198 3.3198 4.6703 4.6703 k = 0.1771 0.2965 0.6650 ( 9904 PWs) bands (ev): -14.1578 -14.1578 -13.9977 -13.9977 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3557 -7.3557 -6.0698 -6.0698 -6.0128 -6.0128 -5.7120 -5.7120 -5.5687 -5.5687 -5.3805 -5.3805 -5.2830 -5.2830 -4.0414 -4.0414 -3.7573 -3.7573 -2.0379 -2.0379 -1.8734 -1.8734 -1.5427 -1.5427 -1.5007 -1.5007 -1.3591 -1.3591 1.2487 1.2487 2.7194 2.7194 3.3192 3.3192 4.6832 4.6832 k = 0.1875 0.2840 0.6813 ( 9902 PWs) bands (ev): -14.1578 -14.1578 -13.9977 -13.9977 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3556 -7.3556 -6.0698 -6.0698 -6.0128 -6.0128 -5.7120 -5.7120 -5.5686 -5.5686 -5.3805 -5.3805 -5.2830 -5.2830 -4.0396 -4.0396 -3.7566 -3.7566 -2.0422 -2.0422 -1.8793 -1.8793 -1.5396 -1.5396 -1.5032 -1.5032 -1.3573 -1.3573 1.2487 1.2487 2.7240 2.7240 3.3194 3.3194 4.6943 4.6943 k = 0.1979 0.2716 0.6975 ( 9898 PWs) bands (ev): -14.1578 -14.1578 -13.9976 -13.9976 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3556 -7.3556 -6.0699 -6.0699 -6.0127 -6.0127 -5.7120 -5.7120 -5.5685 -5.5685 -5.3804 -5.3804 -5.2830 -5.2830 -4.0381 -4.0381 -3.7560 -3.7560 -2.0459 -2.0459 -1.8845 -1.8845 -1.5367 -1.5367 -1.5056 -1.5056 -1.3558 -1.3558 1.2487 1.2487 2.7278 2.7278 3.3202 3.3202 4.7035 4.7035 k = 0.2083 0.2592 0.7137 ( 9900 PWs) bands (ev): -14.1578 -14.1578 -13.9976 -13.9976 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3556 -7.3556 -6.0699 -6.0699 -6.0127 -6.0127 -5.7121 -5.7121 -5.5684 -5.5684 -5.3804 -5.3804 -5.2830 -5.2830 -4.0368 -4.0368 -3.7555 -3.7555 -2.0491 -2.0491 -1.8888 -1.8888 -1.5339 -1.5339 -1.5079 -1.5079 -1.3545 -1.3545 1.2487 1.2487 2.7307 2.7307 3.3213 3.3213 4.7108 4.7108 k = 0.2188 0.2467 0.7299 ( 9896 PWs) bands (ev): -14.1577 -14.1577 -13.9976 -13.9976 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3556 -7.3556 -6.0699 -6.0699 -6.0127 -6.0127 -5.7121 -5.7121 -5.5683 -5.5683 -5.3803 -5.3803 -5.2830 -5.2830 -4.0358 -4.0358 -3.7551 -3.7551 -2.0516 -2.0516 -1.8922 -1.8922 -1.5314 -1.5314 -1.5101 -1.5101 -1.3535 -1.3535 1.2487 1.2487 2.7329 2.7329 3.3224 3.3224 4.7163 4.7163 k = 0.2292 0.2343 0.7461 ( 9898 PWs) bands (ev): -14.1577 -14.1577 -13.9976 -13.9976 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3556 -7.3556 -6.0699 -6.0699 -6.0126 -6.0126 -5.7121 -5.7121 -5.5682 -5.5682 -5.3803 -5.3803 -5.2830 -5.2830 -4.0350 -4.0350 -3.7548 -3.7548 -2.0534 -2.0534 -1.8946 -1.8946 -1.5293 -1.5293 -1.5120 -1.5120 -1.3528 -1.3528 1.2486 1.2486 2.7344 2.7344 3.3234 3.3234 4.7202 4.7202 k = 0.2396 0.2219 0.7624 ( 9886 PWs) bands (ev): -14.1577 -14.1577 -13.9976 -13.9976 -8.1786 -8.1786 -7.7207 -7.7207 -7.4773 -7.4773 -7.3555 -7.3555 -6.0699 -6.0699 -6.0126 -6.0126 -5.7121 -5.7121 -5.5682 -5.5682 -5.3803 -5.3803 -5.2830 -5.2830 -4.0345 -4.0345 -3.7547 -3.7547 -2.0545 -2.0545 -1.8961 -1.8961 -1.5277 -1.5277 -1.5135 -1.5135 -1.3524 -1.3524 1.2486 1.2486 2.7353 2.7353 3.3241 3.3241 4.7225 4.7225 k = 0.2500 0.2094 0.7786 ( 9884 PWs) bands (ev): -14.1577 -14.1577 -13.9976 -13.9976 -8.1785 -8.1785 -7.7207 -7.7207 -7.4773 -7.4773 -7.3555 -7.3555 -6.0699 -6.0699 -6.0126 -6.0126 -5.7121 -5.7121 -5.5682 -5.5682 -5.3803 -5.3803 -5.2830 -5.2830 -4.0344 -4.0344 -3.7546 -3.7546 -2.0549 -2.0549 -1.8966 -1.8966 -1.5271 -1.5271 -1.5140 -1.5140 -1.3523 -1.3523 1.2486 1.2486 2.7356 2.7356 3.3243 3.3243 4.7232 4.7232 k = 0.2500 0.2094 0.7786 ( 9884 PWs) bands (ev): -14.1577 -14.1577 -13.9976 -13.9976 -8.1785 -8.1785 -7.7207 -7.7207 -7.4773 -7.4773 -7.3555 -7.3555 -6.0699 -6.0699 -6.0126 -6.0126 -5.7121 -5.7121 -5.5682 -5.5682 -5.3803 -5.3803 -5.2830 -5.2830 -4.0344 -4.0344 -3.7546 -3.7546 -2.0549 -2.0549 -1.8966 -1.8966 -1.5271 -1.5271 -1.5140 -1.5140 -1.3523 -1.3523 1.2486 1.2486 2.7356 2.7356 3.3243 3.3243 4.7232 4.7232 k = 0.2632 0.2205 0.7642 ( 9886 PWs) bands (ev): -14.1579 -14.1579 -13.9974 -13.9974 -8.1789 -8.1789 -7.7207 -7.7207 -7.4773 -7.4773 -7.3555 -7.3555 -6.0702 -6.0702 -6.0126 -6.0126 -5.7111 -5.7111 -5.5682 -5.5682 -5.3803 -5.3803 -5.2830 -5.2830 -4.0365 -4.0365 -3.7509 -3.7509 -2.0559 -2.0559 -1.8955 -1.8955 -1.5287 -1.5287 -1.5177 -1.5177 -1.3526 -1.3526 1.2552 1.2552 2.7348 2.7348 3.3242 3.3242 4.7225 4.7225 k = 0.2763 0.2315 0.7498 ( 9888 PWs) bands (ev): -14.1583 -14.1583 -13.9970 -13.9970 -8.1800 -8.1800 -7.7204 -7.7204 -7.4773 -7.4773 -7.3555 -7.3555 -6.0711 -6.0711 -6.0127 -6.0127 -5.7083 -5.7083 -5.5682 -5.5682 -5.3803 -5.3803 -5.2830 -5.2830 -4.0424 -4.0424 -3.7401 -3.7401 -2.0588 -2.0588 -1.8922 -1.8922 -1.5367 -1.5367 -1.5259 -1.5259 -1.3532 -1.3532 1.2746 1.2746 2.7326 2.7326 3.3238 3.3238 4.7201 4.7201 k = 0.2895 0.2425 0.7354 ( 9890 PWs) bands (ev): -14.1590 -14.1590 -13.9962 -13.9962 -8.1817 -8.1817 -7.7201 -7.7201 -7.4773 -7.4773 -7.3555 -7.3555 -6.0725 -6.0725 -6.0128 -6.0128 -5.7036 -5.7036 -5.5682 -5.5682 -5.3803 -5.3803 -5.2829 -5.2829 -4.0514 -4.0514 -3.7229 -3.7229 -2.0635 -2.0635 -1.8872 -1.8872 -1.5572 -1.5572 -1.5323 -1.5323 -1.3532 -1.3532 1.3060 1.3060 2.7290 2.7290 3.3232 3.3232 4.7161 4.7161 k = 0.3026 0.2535 0.7211 ( 9897 PWs) bands (ev): -14.1599 -14.1599 -13.9952 -13.9952 -8.1840 -8.1840 -7.7196 -7.7196 -7.4773 -7.4773 -7.3555 -7.3555 -6.0744 -6.0744 -6.0128 -6.0128 -5.6974 -5.6974 -5.5683 -5.5683 -5.3803 -5.3803 -5.2828 -5.2828 -4.0625 -4.0625 -3.7004 -3.7004 -2.0697 -2.0697 -1.8813 -1.8813 -1.5878 -1.5878 -1.5387 -1.5387 -1.3519 -1.3519 1.3484 1.3484 2.7240 2.7240 3.3227 3.3227 4.7105 4.7105 k = 0.3158 0.2646 0.7067 ( 9889 PWs) bands (ev): -14.1610 -14.1610 -13.9939 -13.9939 -8.1869 -8.1869 -7.7191 -7.7191 -7.4773 -7.4773 -7.3555 -7.3555 -6.0766 -6.0766 -6.0130 -6.0130 -5.6897 -5.6897 -5.5683 -5.5683 -5.3803 -5.3803 -5.2826 -5.2826 -4.0750 -4.0750 -3.6733 -3.6733 -2.0770 -2.0770 -1.8758 -1.8758 -1.6254 -1.6254 -1.5460 -1.5460 -1.3490 -1.3490 1.4002 1.4002 2.7179 2.7179 3.3222 3.3222 4.7034 4.7034 k = 0.3289 0.2756 0.6923 ( 9887 PWs) bands (ev): -14.1623 -14.1623 -13.9925 -13.9925 -8.1902 -8.1902 -7.7185 -7.7185 -7.4773 -7.4773 -7.3555 -7.3555 -6.0791 -6.0791 -6.0131 -6.0131 -5.6809 -5.6809 -5.5684 -5.5684 -5.3804 -5.3804 -5.2824 -5.2824 -4.0880 -4.0880 -3.6425 -3.6425 -2.0852 -2.0852 -1.8731 -1.8731 -1.6667 -1.6667 -1.5540 -1.5540 -1.3447 -1.3447 1.4599 1.4599 2.7109 2.7109 3.3218 3.3218 4.6950 4.6950 k = 0.3421 0.2866 0.6779 ( 9890 PWs) bands (ev): -14.1636 -14.1636 -13.9909 -13.9909 -8.1939 -8.1939 -7.7178 -7.7178 -7.4773 -7.4773 -7.3555 -7.3555 -6.0818 -6.0818 -6.0132 -6.0132 -5.6713 -5.6713 -5.5684 -5.5684 -5.3804 -5.3804 -5.2822 -5.2822 -4.1013 -4.1013 -3.6084 -3.6084 -2.0943 -2.0943 -1.8776 -1.8776 -1.7058 -1.7058 -1.5625 -1.5625 -1.3395 -1.3395 1.5257 1.5257 2.7031 2.7031 3.3217 3.3217 4.6855 4.6855 k = 0.3553 0.2976 0.6635 ( 9881 PWs) bands (ev): -14.1650 -14.1650 -13.9893 -13.9893 -8.1978 -8.1978 -7.7171 -7.7171 -7.4774 -7.4774 -7.3555 -7.3555 -6.0845 -6.0845 -6.0133 -6.0133 -5.6612 -5.6612 -5.5685 -5.5685 -5.3804 -5.3804 -5.2819 -5.2819 -4.1142 -4.1142 -3.5715 -3.5715 -2.1043 -2.1043 -1.8960 -1.8960 -1.7343 -1.7343 -1.5715 -1.5715 -1.3336 -1.3336 1.5958 1.5958 2.6948 2.6948 3.3218 3.3218 4.6752 4.6752 k = 0.3684 0.3087 0.6492 ( 9881 PWs) bands (ev): -14.1665 -14.1665 -13.9877 -13.9877 -8.2019 -8.2019 -7.7163 -7.7163 -7.4774 -7.4774 -7.3555 -7.3555 -6.0872 -6.0872 -6.0134 -6.0134 -5.6507 -5.6507 -5.5686 -5.5686 -5.3804 -5.3804 -5.2816 -5.2816 -4.1268 -4.1268 -3.5323 -3.5323 -2.1159 -2.1159 -1.9315 -1.9315 -1.7469 -1.7469 -1.5806 -1.5806 -1.3274 -1.3274 1.6685 1.6685 2.6863 2.6863 3.3221 3.3221 4.6643 4.6643 k = 0.3816 0.3197 0.6348 ( 9881 PWs) bands (ev): -14.1679 -14.1679 -13.9861 -13.9861 -8.2059 -8.2059 -7.7156 -7.7156 -7.4774 -7.4774 -7.3555 -7.3555 -6.0897 -6.0897 -6.0136 -6.0136 -5.6403 -5.6403 -5.5686 -5.5686 -5.3805 -5.3805 -5.2813 -5.2813 -4.1386 -4.1386 -3.4911 -3.4911 -2.1307 -2.1307 -1.9773 -1.9773 -1.7474 -1.7474 -1.5898 -1.5898 -1.3210 -1.3210 1.7420 1.7420 2.6778 2.6778 3.3228 3.3228 4.6531 4.6531 k = 0.3947 0.3307 0.6204 ( 9885 PWs) bands (ev): -14.1692 -14.1692 -13.9845 -13.9845 -8.2099 -8.2099 -7.7150 -7.7150 -7.4775 -7.4775 -7.3555 -7.3555 -6.0922 -6.0922 -6.0137 -6.0137 -5.6302 -5.6302 -5.5687 -5.5687 -5.3805 -5.3805 -5.2810 -5.2810 -4.1497 -4.1497 -3.4486 -3.4486 -2.1525 -2.1525 -2.0227 -2.0227 -1.7417 -1.7417 -1.5989 -1.5989 -1.3147 -1.3147 1.8146 1.8146 2.6696 2.6696 3.3238 3.3238 4.6419 4.6419 k = 0.4079 0.3417 0.6060 ( 9879 PWs) bands (ev): -14.1704 -14.1704 -13.9831 -13.9831 -8.2138 -8.2138 -7.7143 -7.7143 -7.4775 -7.4775 -7.3555 -7.3555 -6.0944 -6.0944 -6.0138 -6.0138 -5.6207 -5.6207 -5.5688 -5.5688 -5.3806 -5.3806 -5.2806 -5.2806 -4.1599 -4.1599 -3.4052 -3.4052 -2.1861 -2.1861 -2.0581 -2.0581 -1.7330 -1.7330 -1.6079 -1.6079 -1.3087 -1.3087 1.8846 1.8846 2.6617 2.6617 3.3252 3.3252 4.6310 4.6310 k = 0.4211 0.3527 0.5916 ( 9884 PWs) bands (ev): -14.1715 -14.1715 -13.9818 -13.9818 -8.2173 -8.2173 -7.7138 -7.7138 -7.4776 -7.4776 -7.3555 -7.3555 -6.0964 -6.0964 -6.0139 -6.0139 -5.6120 -5.6120 -5.5689 -5.5689 -5.3807 -5.3807 -5.2802 -5.2802 -4.1690 -4.1690 -3.3619 -3.3619 -2.2316 -2.2316 -2.0803 -2.0803 -1.7231 -1.7231 -1.6165 -1.6165 -1.3030 -1.3030 1.9501 1.9501 2.6545 2.6545 3.3271 3.3271 4.6209 4.6209 k = 0.4342 0.3638 0.5773 ( 9880 PWs) bands (ev): -14.1724 -14.1724 -13.9808 -13.9808 -8.2204 -8.2204 -7.7133 -7.7133 -7.4776 -7.4776 -7.3555 -7.3555 -6.0981 -6.0981 -6.0140 -6.0140 -5.6043 -5.6043 -5.5689 -5.5689 -5.3807 -5.3807 -5.2798 -5.2798 -4.1772 -4.1772 -3.3199 -3.3199 -2.2823 -2.2823 -2.0934 -2.0934 -1.7129 -1.7129 -1.6247 -1.6247 -1.2977 -1.2977 2.0094 2.0094 2.6480 2.6480 3.3294 3.3294 4.6118 4.6118 k = 0.4474 0.3748 0.5629 ( 9872 PWs) bands (ev): -14.1731 -14.1731 -13.9799 -13.9799 -8.2231 -8.2231 -7.7129 -7.7129 -7.4776 -7.4776 -7.3555 -7.3555 -6.0995 -6.0995 -6.0140 -6.0140 -5.5978 -5.5978 -5.5690 -5.5690 -5.3808 -5.3808 -5.2795 -5.2795 -4.1842 -4.1842 -3.2806 -3.2806 -2.3320 -2.3320 -2.1013 -2.1013 -1.7029 -1.7029 -1.6323 -1.6323 -1.2930 -1.2930 2.0608 2.0608 2.6426 2.6426 3.3322 3.3322 4.6042 4.6042 k = 0.4605 0.3858 0.5485 ( 9878 PWs) bands (ev): -14.1737 -14.1737 -13.9793 -13.9793 -8.2253 -8.2253 -7.7126 -7.7126 -7.4777 -7.4777 -7.3555 -7.3555 -6.1006 -6.1006 -6.0141 -6.0141 -5.5926 -5.5926 -5.5691 -5.5691 -5.3809 -5.3809 -5.2791 -5.2791 -4.1901 -4.1901 -3.2461 -3.2461 -2.3760 -2.3760 -2.1062 -2.1062 -1.6937 -1.6937 -1.6391 -1.6391 -1.2889 -1.2889 2.1026 2.1026 2.6386 2.6386 3.3357 3.3357 4.5984 4.5984 k = 0.4737 0.3968 0.5341 ( 9882 PWs) bands (ev): -14.1740 -14.1740 -13.9789 -13.9789 -8.2269 -8.2269 -7.7125 -7.7125 -7.4777 -7.4777 -7.3554 -7.3554 -6.1013 -6.1013 -6.0142 -6.0142 -5.5890 -5.5890 -5.5691 -5.5691 -5.3810 -5.3810 -5.2787 -5.2787 -4.1948 -4.1948 -3.2189 -3.2189 -2.4103 -2.4103 -2.1088 -2.1088 -1.6858 -1.6858 -1.6447 -1.6447 -1.2854 -1.2854 2.1330 2.1330 2.6362 2.6362 3.3400 3.3400 4.5947 4.5947 k = 0.4868 0.4079 0.5197 ( 9876 PWs) bands (ev): -14.1740 -14.1740 -13.9788 -13.9788 -8.2278 -8.2278 -7.7124 -7.7124 -7.4778 -7.4778 -7.3554 -7.3554 -6.1018 -6.1018 -6.0142 -6.0142 -5.5869 -5.5869 -5.5692 -5.5692 -5.3811 -5.3811 -5.2784 -5.2784 -4.1982 -4.1982 -3.2017 -3.2017 -2.4317 -2.4317 -2.1098 -2.1098 -1.6802 -1.6802 -1.6481 -1.6481 -1.2826 -1.2826 2.1506 2.1506 2.6362 2.6362 3.3451 3.3451 4.5931 4.5931 k = 0.5000 0.4189 0.5054 ( 9868 PWs) bands (ev): -14.1739 -14.1739 -13.9789 -13.9789 -8.2281 -8.2281 -7.7124 -7.7124 -7.4778 -7.4778 -7.3554 -7.3554 -6.1019 -6.1019 -6.0143 -6.0143 -5.5864 -5.5864 -5.5692 -5.5692 -5.3811 -5.3811 -5.2781 -5.2781 -4.2005 -4.2005 -3.1965 -3.1965 -2.4378 -2.4378 -2.1092 -2.1092 -1.6778 -1.6778 -1.6483 -1.6483 -1.2805 -1.2805 2.1544 2.1544 2.6389 2.6389 3.3512 3.3512 4.5935 4.5935 k = 0.5000 0.4189 0.5054 ( 9868 PWs) bands (ev): -14.1739 -14.1739 -13.9789 -13.9789 -8.2281 -8.2281 -7.7124 -7.7124 -7.4778 -7.4778 -7.3554 -7.3554 -6.1019 -6.1019 -6.0143 -6.0143 -5.5864 -5.5864 -5.5692 -5.5692 -5.3811 -5.3811 -5.2781 -5.2781 -4.2005 -4.2005 -3.1965 -3.1965 -2.4378 -2.4378 -2.1092 -2.1092 -1.6778 -1.6778 -1.6483 -1.6483 -1.2805 -1.2805 2.1544 2.1544 2.6389 2.6389 3.3512 3.3512 4.5935 4.5935 k = 0.5000 0.4189 0.4824 ( 9872 PWs) bands (ev): -14.1735 -14.1735 -13.9794 -13.9794 -8.2281 -8.2281 -7.7126 -7.7126 -7.4779 -7.4779 -7.3554 -7.3554 -6.1018 -6.1018 -6.0144 -6.0144 -5.5869 -5.5869 -5.5692 -5.5692 -5.3813 -5.3813 -5.2776 -5.2776 -4.2030 -4.2030 -3.1985 -3.1985 -2.4344 -2.4344 -2.1070 -2.1070 -1.6792 -1.6792 -1.6441 -1.6441 -1.2777 -1.2777 2.1489 2.1489 2.6470 2.6470 3.3627 3.3627 4.5967 4.5967 k = 0.5000 0.4189 0.4594 ( 9878 PWs) bands (ev): -14.1731 -14.1731 -13.9798 -13.9798 -8.2281 -8.2281 -7.7127 -7.7127 -7.4780 -7.4780 -7.3554 -7.3554 -6.1017 -6.1017 -6.0145 -6.0145 -5.5875 -5.5875 -5.5693 -5.5693 -5.3814 -5.3814 -5.2771 -5.2771 -4.2056 -4.2056 -3.2005 -3.2005 -2.4308 -2.4308 -2.1050 -2.1050 -1.6841 -1.6841 -1.6371 -1.6371 -1.2746 -1.2746 2.1428 2.1428 2.6580 2.6580 3.3760 3.3760 4.6019 4.6019 k = 0.5000 0.4189 0.4364 ( 9874 PWs) bands (ev): -14.1726 -14.1726 -13.9803 -13.9803 -8.2281 -8.2281 -7.7129 -7.7129 -7.4781 -7.4781 -7.3554 -7.3554 -6.1016 -6.1016 -6.0145 -6.0145 -5.5881 -5.5881 -5.5693 -5.5693 -5.3816 -5.3816 -5.2766 -5.2766 -4.2081 -4.2081 -3.2023 -3.2023 -2.4270 -2.4270 -2.1032 -2.1032 -1.6910 -1.6910 -1.6290 -1.6290 -1.2713 -1.2713 2.1363 2.1363 2.6719 2.6719 3.3912 3.3912 4.6093 4.6093 k = 0.5000 0.4189 0.4135 ( 9880 PWs) bands (ev): -14.1722 -14.1722 -13.9808 -13.9808 -8.2281 -8.2281 -7.7130 -7.7130 -7.4781 -7.4781 -7.3553 -7.3553 -6.1014 -6.1014 -6.0146 -6.0146 -5.5886 -5.5886 -5.5693 -5.5693 -5.3817 -5.3817 -5.2761 -5.2761 -4.2105 -4.2105 -3.2041 -3.2041 -2.4230 -2.4230 -2.1017 -2.1017 -1.6991 -1.6991 -1.6205 -1.6205 -1.2678 -1.2678 2.1292 2.1292 2.6889 2.6889 3.4082 3.4082 4.6192 4.6192 k = 0.5000 0.4189 0.3905 ( 9874 PWs) bands (ev): -14.1717 -14.1717 -13.9813 -13.9813 -8.2281 -8.2281 -7.7132 -7.7132 -7.4782 -7.4782 -7.3553 -7.3553 -6.1013 -6.1013 -6.0147 -6.0147 -5.5892 -5.5892 -5.5694 -5.5694 -5.3818 -5.3818 -5.2756 -5.2756 -4.2128 -4.2128 -3.2057 -3.2057 -2.4188 -2.4188 -2.1005 -2.1005 -1.7080 -1.7080 -1.6120 -1.6120 -1.2640 -1.2640 2.1217 2.1217 2.7088 2.7088 3.4272 3.4272 4.6317 4.6317 k = 0.5000 0.4189 0.3675 ( 9874 PWs) bands (ev): -14.1713 -14.1713 -13.9818 -13.9818 -8.2281 -8.2281 -7.7133 -7.7133 -7.4783 -7.4783 -7.3553 -7.3553 -6.1012 -6.1012 -6.0148 -6.0148 -5.5897 -5.5897 -5.5694 -5.5694 -5.3819 -5.3819 -5.2751 -5.2751 -4.2150 -4.2150 -3.2072 -3.2072 -2.4145 -2.4145 -2.0997 -2.0997 -1.7174 -1.7174 -1.6039 -1.6039 -1.2602 -1.2602 2.1139 2.1139 2.7315 2.7315 3.4481 3.4481 4.6469 4.6469 k = 0.5000 0.4189 0.3446 ( 9866 PWs) bands (ev): -14.1708 -14.1708 -13.9823 -13.9823 -8.2281 -8.2281 -7.7135 -7.7135 -7.4783 -7.4783 -7.3553 -7.3553 -6.1010 -6.1010 -6.0149 -6.0149 -5.5902 -5.5902 -5.5695 -5.5695 -5.3820 -5.3820 -5.2746 -5.2746 -4.2170 -4.2170 -3.2085 -3.2085 -2.4100 -2.4100 -2.0994 -2.0994 -1.7272 -1.7272 -1.5961 -1.5961 -1.2562 -1.2562 2.1058 2.1058 2.7568 2.7568 3.4710 3.4710 4.6646 4.6646 k = 0.5000 0.4189 0.3216 ( 9860 PWs) bands (ev): -14.1704 -14.1704 -13.9828 -13.9828 -8.2281 -8.2281 -7.7137 -7.7137 -7.4784 -7.4784 -7.3552 -7.3552 -6.1009 -6.1009 -6.0150 -6.0150 -5.5907 -5.5907 -5.5695 -5.5695 -5.3821 -5.3821 -5.2741 -5.2741 -4.2188 -4.2188 -3.2097 -3.2097 -2.4054 -2.4054 -2.0996 -2.0996 -1.7372 -1.7372 -1.5887 -1.5887 -1.2522 -1.2522 2.0976 2.0976 2.7842 2.7842 3.4959 3.4959 4.6845 4.6845 k = 0.5000 0.4189 0.2986 ( 9854 PWs) bands (ev): -14.1699 -14.1699 -13.9832 -13.9832 -8.2281 -8.2281 -7.7138 -7.7138 -7.4785 -7.4785 -7.3552 -7.3552 -6.1008 -6.1008 -6.0151 -6.0151 -5.5912 -5.5912 -5.5695 -5.5695 -5.3822 -5.3822 -5.2737 -5.2737 -4.2206 -4.2206 -3.2108 -3.2108 -2.4007 -2.4007 -2.1003 -2.1003 -1.7470 -1.7470 -1.5819 -1.5819 -1.2481 -1.2481 2.0893 2.0893 2.8133 2.8133 3.5227 3.5227 4.7065 4.7065 k = 0.5000 0.4189 0.2756 ( 9862 PWs) bands (ev): -14.1695 -14.1695 -13.9837 -13.9837 -8.2281 -8.2281 -7.7139 -7.7139 -7.4785 -7.4785 -7.3552 -7.3552 -6.1006 -6.1006 -6.0152 -6.0152 -5.5917 -5.5917 -5.5696 -5.5696 -5.3823 -5.3823 -5.2732 -5.2732 -4.2221 -4.2221 -3.2117 -3.2117 -2.3959 -2.3959 -2.1017 -2.1017 -1.7567 -1.7567 -1.5757 -1.5757 -1.2441 -1.2441 2.0810 2.0810 2.8437 2.8437 3.5513 3.5513 4.7298 4.7298 k = 0.5000 0.4189 0.2527 ( 9846 PWs) bands (ev): -14.1691 -14.1691 -13.9841 -13.9841 -8.2280 -8.2280 -7.7141 -7.7141 -7.4786 -7.4786 -7.3551 -7.3551 -6.1005 -6.1005 -6.0153 -6.0153 -5.5921 -5.5921 -5.5696 -5.5696 -5.3823 -5.3823 -5.2728 -5.2728 -4.2234 -4.2234 -3.2125 -3.2125 -2.3911 -2.3911 -2.1036 -2.1036 -1.7659 -1.7659 -1.5700 -1.5700 -1.2402 -1.2402 2.0728 2.0728 2.8748 2.8748 3.5815 3.5815 4.7540 4.7540 k = 0.5000 0.4189 0.2297 ( 9842 PWs) bands (ev): -14.1687 -14.1687 -13.9845 -13.9845 -8.2280 -8.2280 -7.7142 -7.7142 -7.4786 -7.4786 -7.3551 -7.3551 -6.1003 -6.1003 -6.0154 -6.0154 -5.5925 -5.5925 -5.5696 -5.5696 -5.3824 -5.3824 -5.2723 -5.2723 -4.2246 -4.2246 -3.2131 -3.2131 -2.3864 -2.3864 -2.1061 -2.1061 -1.7745 -1.7745 -1.5649 -1.5649 -1.2364 -1.2364 2.0650 2.0650 2.9061 2.9061 3.6132 3.6132 4.7781 4.7781 k = 0.5000 0.4189 0.2067 ( 9832 PWs) bands (ev): -14.1684 -14.1684 -13.9849 -13.9849 -8.2280 -8.2280 -7.7143 -7.7143 -7.4787 -7.4787 -7.3550 -7.3550 -6.1002 -6.1002 -6.0155 -6.0155 -5.5929 -5.5929 -5.5697 -5.5697 -5.3824 -5.3824 -5.2720 -5.2720 -4.2257 -4.2257 -3.2136 -3.2136 -2.3817 -2.3817 -2.1091 -2.1091 -1.7825 -1.7825 -1.5604 -1.5604 -1.2328 -1.2328 2.0575 2.0575 2.9368 2.9368 3.6460 3.6460 4.8012 4.8012 k = 0.5000 0.4189 0.1838 ( 9838 PWs) bands (ev): -14.1681 -14.1681 -13.9853 -13.9853 -8.2280 -8.2280 -7.7144 -7.7144 -7.4787 -7.4787 -7.3550 -7.3550 -6.1000 -6.1000 -6.0156 -6.0156 -5.5932 -5.5932 -5.5697 -5.5697 -5.3825 -5.3825 -5.2716 -5.2716 -4.2265 -4.2265 -3.2140 -3.2140 -2.3772 -2.3772 -2.1125 -2.1125 -1.7897 -1.7897 -1.5564 -1.5564 -1.2295 -1.2295 2.0504 2.0504 2.9663 2.9663 3.6793 3.6793 4.8224 4.8224 k = 0.5000 0.4189 0.1608 ( 9842 PWs) bands (ev): -14.1678 -14.1678 -13.9856 -13.9856 -8.2280 -8.2280 -7.7145 -7.7145 -7.4788 -7.4788 -7.3550 -7.3550 -6.0999 -6.0999 -6.0157 -6.0157 -5.5936 -5.5936 -5.5697 -5.5697 -5.3825 -5.3825 -5.2713 -5.2713 -4.2273 -4.2273 -3.2144 -3.2144 -2.3728 -2.3728 -2.1161 -2.1161 -1.7960 -1.7960 -1.5530 -1.5530 -1.2265 -1.2265 2.0440 2.0440 2.9940 2.9940 3.7126 3.7126 4.8408 4.8408 k = 0.5000 0.4189 0.1378 ( 9850 PWs) bands (ev): -14.1675 -14.1675 -13.9859 -13.9859 -8.2280 -8.2280 -7.7146 -7.7146 -7.4788 -7.4788 -7.3549 -7.3549 -6.0998 -6.0998 -6.0158 -6.0158 -5.5938 -5.5938 -5.5697 -5.5697 -5.3825 -5.3825 -5.2710 -5.2710 -4.2279 -4.2279 -3.2146 -3.2146 -2.3688 -2.3688 -2.1198 -2.1198 -1.8015 -1.8015 -1.5501 -1.5501 -1.2238 -1.2238 2.0382 2.0382 3.0194 3.0194 3.7450 3.7450 4.8557 4.8557 k = 0.5000 0.4189 0.1149 ( 9850 PWs) bands (ev): -14.1673 -14.1673 -13.9861 -13.9861 -8.2280 -8.2280 -7.7147 -7.7147 -7.4788 -7.4788 -7.3549 -7.3549 -6.0997 -6.0997 -6.0158 -6.0158 -5.5941 -5.5941 -5.5697 -5.5697 -5.3826 -5.3826 -5.2708 -5.2708 -4.2284 -4.2284 -3.2148 -3.2148 -2.3651 -2.3651 -2.1235 -2.1235 -1.8061 -1.8061 -1.5476 -1.5476 -1.2214 -1.2214 2.0332 2.0332 3.0419 3.0419 3.7754 3.7754 4.8670 4.8670 k = 0.5000 0.4189 0.0919 ( 9850 PWs) bands (ev): -14.1671 -14.1671 -13.9863 -13.9863 -8.2280 -8.2280 -7.7148 -7.7148 -7.4789 -7.4789 -7.3549 -7.3549 -6.0996 -6.0996 -6.0159 -6.0159 -5.5942 -5.5942 -5.5697 -5.5697 -5.3826 -5.3826 -5.2706 -5.2706 -4.2288 -4.2288 -3.2149 -3.2149 -2.3619 -2.3619 -2.1268 -2.1268 -1.8098 -1.8098 -1.5457 -1.5457 -1.2195 -1.2195 2.0290 2.0290 3.0610 3.0610 3.8029 3.8029 4.8746 4.8746 k = 0.5000 0.4189 0.0689 ( 9852 PWs) bands (ev): -14.1670 -14.1670 -13.9865 -13.9865 -8.2280 -8.2280 -7.7148 -7.7148 -7.4789 -7.4789 -7.3549 -7.3549 -6.0996 -6.0996 -6.0159 -6.0159 -5.5944 -5.5944 -5.5697 -5.5697 -5.3826 -5.3826 -5.2704 -5.2704 -4.2290 -4.2290 -3.2150 -3.2150 -2.3593 -2.3593 -2.1297 -2.1297 -1.8126 -1.8126 -1.5442 -1.5442 -1.2179 -1.2179 2.0256 2.0256 3.0762 3.0762 3.8260 3.8260 4.8792 4.8792 k = 0.5000 0.4189 0.0459 ( 9850 PWs) bands (ev): -14.1669 -14.1669 -13.9866 -13.9866 -8.2280 -8.2280 -7.7148 -7.7148 -7.4789 -7.4789 -7.3549 -7.3549 -6.0995 -6.0995 -6.0160 -6.0160 -5.5945 -5.5945 -5.5697 -5.5697 -5.3826 -5.3826 -5.2703 -5.2703 -4.2292 -4.2292 -3.2151 -3.2151 -2.3574 -2.3574 -2.1319 -2.1319 -1.8147 -1.8147 -1.5431 -1.5431 -1.2168 -1.2168 2.0232 2.0232 3.0874 3.0874 3.8436 3.8436 4.8815 4.8815 k = 0.5000 0.4189 0.0230 ( 9842 PWs) bands (ev): -14.1668 -14.1668 -13.9867 -13.9867 -8.2280 -8.2280 -7.7149 -7.7149 -7.4789 -7.4789 -7.3549 -7.3549 -6.0995 -6.0995 -6.0160 -6.0160 -5.5946 -5.5946 -5.5697 -5.5697 -5.3826 -5.3826 -5.2702 -5.2702 -4.2294 -4.2294 -3.2151 -3.2151 -2.3562 -2.3562 -2.1332 -2.1332 -1.8159 -1.8159 -1.5425 -1.5425 -1.2161 -1.2161 2.0218 2.0218 3.0942 3.0942 3.8546 3.8546 4.8825 4.8825 k = 0.5000 0.4189 0.0000 ( 9804 PWs) bands (ev): -14.1668 -14.1668 -13.9867 -13.9867 -8.2280 -8.2280 -7.7149 -7.7149 -7.4789 -7.4789 -7.3549 -7.3549 -6.0995 -6.0995 -6.0160 -6.0160 -5.5946 -5.5946 -5.5697 -5.5697 -5.3826 -5.3826 -5.2702 -5.2702 -4.2294 -4.2294 -3.2151 -3.2151 -2.3557 -2.3557 -2.1337 -2.1337 -1.8163 -1.8163 -1.5423 -1.5423 -1.2159 -1.2159 2.0213 2.0213 3.0965 3.0965 3.8584 3.8584 4.8828 4.8828 k = 0.0000 0.0000 0.7786 ( 9872 PWs) bands (ev): -14.1766 -14.1766 -13.9760 -13.9760 -8.2282 -8.2282 -7.7115 -7.7115 -7.4773 -7.4773 -7.3555 -7.3555 -6.1024 -6.1024 -6.0139 -6.0139 -5.5825 -5.5825 -5.5691 -5.5691 -5.3801 -5.3801 -5.2811 -5.2811 -4.1811 -4.1811 -3.1803 -3.1803 -2.4576 -2.4576 -2.1265 -2.1265 -1.7360 -1.7360 -1.6308 -1.6308 -1.2960 -1.2960 2.1826 2.1826 2.6492 2.6492 3.3111 3.3111 4.6019 4.6019 k = 0.0167 0.0140 0.7786 ( 9860 PWs) bands (ev): -14.1764 -14.1764 -13.9762 -13.9762 -8.2277 -8.2277 -7.7116 -7.7116 -7.4773 -7.4773 -7.3555 -7.3555 -6.1021 -6.1021 -6.0139 -6.0139 -5.5839 -5.5839 -5.5690 -5.5690 -5.3801 -5.3801 -5.2812 -5.2812 -4.1801 -4.1801 -3.1911 -3.1911 -2.4441 -2.4441 -2.1253 -2.1253 -1.7373 -1.7373 -1.6295 -1.6295 -1.2966 -1.2966 2.1718 2.1718 2.6500 2.6500 3.3112 3.3112 4.6048 4.6048 k = 0.0333 0.0279 0.7786 ( 9868 PWs) bands (ev): -14.1759 -14.1759 -13.9768 -13.9768 -8.2261 -8.2261 -7.7118 -7.7118 -7.4773 -7.4773 -7.3555 -7.3555 -6.1013 -6.1013 -6.0138 -6.0138 -5.5880 -5.5880 -5.5688 -5.5688 -5.3801 -5.3801 -5.2812 -5.2812 -4.1771 -4.1771 -3.2210 -3.2210 -2.4063 -2.4063 -2.1216 -2.1216 -1.7411 -1.7411 -1.6258 -1.6258 -1.2985 -1.2985 2.1398 2.1398 2.6527 2.6527 3.3116 3.3116 4.6128 4.6128 k = 0.0500 0.0419 0.7786 ( 9868 PWs) bands (ev): -14.1750 -14.1750 -13.9779 -13.9779 -8.2236 -8.2236 -7.7123 -7.7123 -7.4773 -7.4773 -7.3555 -7.3555 -6.1000 -6.1000 -6.0138 -6.0138 -5.5944 -5.5944 -5.5687 -5.5687 -5.3801 -5.3801 -5.2813 -5.2813 -4.1721 -4.1721 -3.2646 -3.2646 -2.3507 -2.3507 -2.1147 -2.1147 -1.7469 -1.7469 -1.6202 -1.6202 -1.3015 -1.3015 2.0889 2.0889 2.6570 2.6570 3.3122 3.3122 4.6245 4.6245 k = 0.0667 0.0559 0.7786 ( 9864 PWs) bands (ev): -14.1738 -14.1738 -13.9793 -13.9793 -8.2203 -8.2203 -7.7128 -7.7128 -7.4773 -7.4773 -7.3555 -7.3555 -6.0982 -6.0982 -6.0137 -6.0137 -5.6030 -5.6030 -5.5685 -5.5685 -5.3801 -5.3801 -5.2814 -5.2814 -4.1652 -4.1652 -3.3162 -3.3162 -2.2853 -2.2853 -2.1032 -2.1032 -1.7538 -1.7538 -1.6130 -1.6130 -1.3057 -1.3057 2.0218 2.0218 2.6628 2.6628 3.3131 3.3131 4.6383 4.6383 k = 0.0833 0.0698 0.7786 ( 9866 PWs) bands (ev): -14.1723 -14.1723 -13.9810 -13.9810 -8.2162 -8.2162 -7.7136 -7.7136 -7.4773 -7.4773 -7.3555 -7.3555 -6.0959 -6.0959 -6.0136 -6.0136 -5.6135 -5.6135 -5.5684 -5.5684 -5.3801 -5.3801 -5.2816 -5.2816 -4.1564 -4.1564 -3.3716 -3.3716 -2.2201 -2.2201 -2.0826 -2.0826 -1.7610 -1.7610 -1.6046 -1.6046 -1.3109 -1.3109 1.9421 1.9421 2.6699 2.6699 3.3141 3.3141 4.6526 4.6526 k = 0.1000 0.0838 0.7786 ( 9880 PWs) bands (ev): -14.1706 -14.1706 -13.9830 -13.9830 -8.2115 -8.2115 -7.7144 -7.7144 -7.4773 -7.4773 -7.3555 -7.3555 -6.0932 -6.0932 -6.0136 -6.0136 -5.6254 -5.6254 -5.5684 -5.5684 -5.3802 -5.3802 -5.2818 -5.2818 -4.1459 -4.1459 -3.4279 -3.4279 -2.1686 -2.1686 -2.0444 -2.0444 -1.7671 -1.7671 -1.5955 -1.5955 -1.3169 -1.3169 1.8534 1.8534 2.6779 2.6779 3.3154 3.3154 4.6662 4.6662 k = 0.1167 0.0977 0.7786 ( 9878 PWs) bands (ev): -14.1687 -14.1687 -13.9851 -13.9851 -8.2065 -8.2065 -7.7153 -7.7153 -7.4773 -7.4773 -7.3555 -7.3555 -6.0902 -6.0902 -6.0134 -6.0134 -5.6383 -5.6383 -5.5683 -5.5683 -5.3802 -5.3802 -5.2820 -5.2820 -4.1338 -4.1338 -3.4831 -3.4831 -2.1374 -2.1374 -1.9879 -1.9879 -1.7692 -1.7692 -1.5859 -1.5859 -1.3235 -1.3235 1.7595 1.7595 2.6867 2.6867 3.3168 3.3168 4.6784 4.6784 k = 0.1333 0.1117 0.7786 ( 9870 PWs) bands (ev): -14.1667 -14.1667 -13.9874 -13.9874 -8.2013 -8.2013 -7.7163 -7.7163 -7.4773 -7.4773 -7.3555 -7.3555 -6.0869 -6.0869 -6.0133 -6.0133 -5.6516 -5.6516 -5.5683 -5.5683 -5.3802 -5.3802 -5.2822 -5.2822 -4.1202 -4.1202 -3.5359 -3.5359 -2.1180 -2.1180 -1.9309 -1.9309 -1.7608 -1.7608 -1.5759 -1.5759 -1.3305 -1.3305 1.6641 1.6641 2.6957 2.6957 3.3182 3.3182 4.6891 4.6891 k = 0.1500 0.1257 0.7786 ( 9882 PWs) bands (ev): -14.1648 -14.1648 -13.9896 -13.9896 -8.1962 -8.1962 -7.7172 -7.7172 -7.4773 -7.4773 -7.3555 -7.3555 -6.0834 -6.0834 -6.0132 -6.0132 -5.6650 -5.6650 -5.5682 -5.5682 -5.3802 -5.3802 -5.2824 -5.2824 -4.1054 -4.1054 -3.5854 -3.5854 -2.1033 -2.1033 -1.8938 -1.8938 -1.7314 -1.7314 -1.5659 -1.5659 -1.3374 -1.3374 1.5708 1.5708 2.7046 2.7046 3.3196 3.3196 4.6982 4.6982 k = 0.1667 0.1396 0.7786 ( 9882 PWs) bands (ev): -14.1629 -14.1629 -13.9918 -13.9918 -8.1914 -8.1914 -7.7182 -7.7182 -7.4773 -7.4773 -7.3555 -7.3555 -6.0800 -6.0800 -6.0131 -6.0131 -5.6776 -5.6776 -5.5682 -5.5682 -5.3803 -5.3803 -5.2826 -5.2826 -4.0898 -4.0898 -3.6307 -3.6307 -2.0906 -2.0906 -1.8810 -1.8810 -1.6820 -1.6820 -1.5560 -1.5560 -1.3437 -1.3437 1.4833 1.4833 2.7130 2.7130 3.3210 3.3210 4.7058 4.7058 k = 0.1833 0.1536 0.7786 ( 9900 PWs) bands (ev): -14.1612 -14.1612 -13.9937 -13.9937 -8.1871 -8.1871 -7.7190 -7.7190 -7.4773 -7.4773 -7.3555 -7.3555 -6.0768 -6.0768 -6.0129 -6.0129 -5.6891 -5.6891 -5.5682 -5.5682 -5.3803 -5.3803 -5.2827 -5.2827 -4.0741 -4.0741 -3.6709 -3.6709 -2.0793 -2.0793 -1.8811 -1.8811 -1.6276 -1.6276 -1.5468 -1.5468 -1.3489 -1.3489 1.4051 1.4051 2.7206 2.7206 3.3221 3.3221 4.7120 4.7120 k = 0.2000 0.1676 0.7786 ( 9882 PWs) bands (ev): -14.1597 -14.1597 -13.9953 -13.9953 -8.1835 -8.1835 -7.7197 -7.7197 -7.4773 -7.4773 -7.3555 -7.3555 -6.0740 -6.0740 -6.0128 -6.0128 -5.6987 -5.6987 -5.5682 -5.5682 -5.3803 -5.3803 -5.2828 -5.2828 -4.0592 -4.0592 -3.7050 -3.7050 -2.0695 -2.0695 -1.8858 -1.8858 -1.5796 -1.5796 -1.5385 -1.5385 -1.3522 -1.3522 1.3396 1.3396 2.7269 2.7269 3.3231 3.3231 4.7169 4.7169 k = 0.2167 0.1815 0.7786 ( 9882 PWs) bands (ev): -14.1587 -14.1587 -13.9966 -13.9966 -8.1808 -8.1808 -7.7203 -7.7203 -7.4773 -7.4773 -7.3555 -7.3555 -6.0718 -6.0718 -6.0127 -6.0127 -5.7060 -5.7060 -5.5682 -5.5682 -5.3803 -5.3803 -5.2829 -5.2829 -4.0464 -4.0464 -3.7315 -3.7315 -2.0617 -2.0617 -1.8911 -1.8911 -1.5441 -1.5441 -1.5313 -1.5313 -1.3532 -1.3532 1.2901 1.2901 2.7316 2.7316 3.3238 3.3238 4.7204 4.7204 k = 0.2333 0.1955 0.7786 ( 9874 PWs) bands (ev): -14.1580 -14.1580 -13.9973 -13.9973 -8.1791 -8.1791 -7.7206 -7.7206 -7.4773 -7.4773 -7.3555 -7.3555 -6.0704 -6.0704 -6.0126 -6.0126 -5.7105 -5.7105 -5.5682 -5.5682 -5.3803 -5.3803 -5.2830 -5.2830 -4.0376 -4.0376 -3.7486 -3.7486 -2.0566 -2.0566 -1.8951 -1.8951 -1.5292 -1.5292 -1.5205 -1.5205 -1.3527 -1.3527 1.2591 1.2591 2.7346 2.7346 3.3242 3.3242 4.7225 4.7225 k = 0.2500 0.2094 0.7786 ( 9884 PWs) bands (ev): -14.1577 -14.1577 -13.9976 -13.9976 -8.1785 -8.1785 -7.7207 -7.7207 -7.4773 -7.4773 -7.3555 -7.3555 -6.0699 -6.0699 -6.0126 -6.0126 -5.7121 -5.7121 -5.5682 -5.5682 -5.3803 -5.3803 -5.2830 -5.2830 -4.0344 -4.0344 -3.7546 -3.7546 -2.0549 -2.0549 -1.8966 -1.8966 -1.5271 -1.5271 -1.5140 -1.5140 -1.3523 -1.3523 1.2486 1.2486 2.7356 2.7356 3.3243 3.3243 4.7232 4.7232 Writing output data file HgBr.save init_run : 0.41s CPU 0.61s WALL ( 1 calls) electrons : 228.39s CPU 231.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.07s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 228.38s CPU 231.42s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 248 calls) cegterg : 214.84s CPU 217.31s WALL ( 384 calls) Called by sum_band: Called by *egterg: h_psi : 148.40s CPU 151.29s WALL ( 6247 calls) s_psi : 4.46s CPU 4.46s WALL ( 6247 calls) g_psi : 0.24s CPU 0.27s WALL ( 5615 calls) cdiaghg : 52.05s CPU 51.90s WALL ( 5863 calls) cegterg:over : 8.57s CPU 8.49s WALL ( 5615 calls) cegterg:upda : 5.84s CPU 5.77s WALL ( 5615 calls) cegterg:last : 4.40s CPU 4.46s WALL ( 1376 calls) cdiaghg:chol : 2.14s CPU 2.26s WALL ( 5863 calls) cdiaghg:inve : 0.91s CPU 0.98s WALL ( 5863 calls) cdiaghg:para : 2.76s CPU 2.86s WALL ( 11726 calls) Called by h_psi: h_psi:vloc : 140.77s CPU 143.39s WALL ( 6247 calls) h_psi:vnl : 7.40s CPU 7.64s WALL ( 6247 calls) add_vuspsi : 3.18s CPU 3.50s WALL ( 6247 calls) General routines calbec : 4.23s CPU 4.12s WALL ( 6247 calls) fft : 0.03s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 132.33s CPU 134.89s WALL ( 724960 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.10s CPU 0.15s WALL ( 496 calls) Parallel routines fft_scatter : 79.51s CPU 81.28s WALL ( 724983 calls) PWSCF : 4m14.36s CPU 4m33.03s WALL This run was terminated on: 4:30:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=