Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Ge.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 21 6 658 366 63 Max 32 22 7 661 386 67 Sum 1125 773 233 23767 13571 2315 bravais-lattice index = 14 lattice parameter (alat) = 11.3446 a.u. unit-cell volume = 1123.9375 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.344570 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ge 4.00 72.64000 Ge( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 221 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 2) = ( 0.0108696 -0.0076859 0.0133125), wk = 0.0045249 k( 3) = ( 0.0217391 -0.0153719 0.0266249), wk = 0.0045249 k( 4) = ( 0.0326087 -0.0230578 0.0399373), wk = 0.0045249 k( 5) = ( 0.0434783 -0.0307438 0.0532498), wk = 0.0045249 k( 6) = ( 0.0543478 -0.0384297 0.0665622), wk = 0.0045249 k( 7) = ( 0.0652174 -0.0461157 0.0798747), wk = 0.0045249 k( 8) = ( 0.0760870 -0.0538016 0.0931871), wk = 0.0045249 k( 9) = ( 0.0869565 -0.0614875 0.1064996), wk = 0.0045249 k( 10) = ( 0.0978261 -0.0691735 0.1198120), wk = 0.0045249 k( 11) = ( 0.1086957 -0.0768594 0.1331244), wk = 0.0045249 k( 12) = ( 0.1195652 -0.0845454 0.1464369), wk = 0.0045249 k( 13) = ( 0.1304348 -0.0922313 0.1597493), wk = 0.0045249 k( 14) = ( 0.1413043 -0.0999173 0.1730618), wk = 0.0045249 k( 15) = ( 0.1521739 -0.1076032 0.1863742), wk = 0.0045249 k( 16) = ( 0.1630435 -0.1152892 0.1996867), wk = 0.0045249 k( 17) = ( 0.1739130 -0.1229751 0.2129991), wk = 0.0045249 k( 18) = ( 0.1847826 -0.1306610 0.2263116), wk = 0.0045249 k( 19) = ( 0.1956522 -0.1383470 0.2396240), wk = 0.0045249 k( 20) = ( 0.2065217 -0.1460329 0.2529364), wk = 0.0045249 k( 21) = ( 0.2173913 -0.1537189 0.2662489), wk = 0.0045249 k( 22) = ( 0.2282609 -0.1614048 0.2795613), wk = 0.0045249 k( 23) = ( 0.2391304 -0.1690907 0.2928738), wk = 0.0045249 k( 24) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0045249 k( 25) = ( 0.2608696 -0.1844626 0.3194987), wk = 0.0045249 k( 26) = ( 0.2717391 -0.1921486 0.3328111), wk = 0.0045249 k( 27) = ( 0.2826087 -0.1998345 0.3461236), wk = 0.0045249 k( 28) = ( 0.2934783 -0.2075205 0.3594360), wk = 0.0045249 k( 29) = ( 0.3043478 -0.2152064 0.3727484), wk = 0.0045249 k( 30) = ( 0.3152174 -0.2228924 0.3860609), wk = 0.0045249 k( 31) = ( 0.3260870 -0.2305783 0.3993733), wk = 0.0045249 k( 32) = ( 0.3369565 -0.2382642 0.4126858), wk = 0.0045249 k( 33) = ( 0.3478261 -0.2459502 0.4259982), wk = 0.0045249 k( 34) = ( 0.3586956 -0.2536361 0.4393107), wk = 0.0045249 k( 35) = ( 0.3695652 -0.2613221 0.4526231), wk = 0.0045249 k( 36) = ( 0.3804348 -0.2690080 0.4659355), wk = 0.0045249 k( 37) = ( 0.3913044 -0.2766940 0.4792480), wk = 0.0045249 k( 38) = ( 0.4021739 -0.2843799 0.4925604), wk = 0.0045249 k( 39) = ( 0.4130435 -0.2920658 0.5058729), wk = 0.0045249 k( 40) = ( 0.4239130 -0.2997518 0.5191853), wk = 0.0045249 k( 41) = ( 0.4347826 -0.3074377 0.5324978), wk = 0.0045249 k( 42) = ( 0.4456522 -0.3151237 0.5458102), wk = 0.0045249 k( 43) = ( 0.4565217 -0.3228096 0.5591227), wk = 0.0045249 k( 44) = ( 0.4673913 -0.3304956 0.5724351), wk = 0.0045249 k( 45) = ( 0.4782609 -0.3381815 0.5857475), wk = 0.0045249 k( 46) = ( 0.4891304 -0.3458674 0.5990600), wk = 0.0045249 k( 47) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0045249 k( 48) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0045249 k( 49) = ( 0.4848485 -0.3428396 0.6123724), wk = 0.0045249 k( 50) = ( 0.4696970 -0.3321259 0.6123724), wk = 0.0045249 k( 51) = ( 0.4545455 -0.3214122 0.6123724), wk = 0.0045249 k( 52) = ( 0.4393939 -0.3106984 0.6123724), wk = 0.0045249 k( 53) = ( 0.4242424 -0.2999847 0.6123724), wk = 0.0045249 k( 54) = ( 0.4090909 -0.2892710 0.6123724), wk = 0.0045249 k( 55) = ( 0.3939394 -0.2785572 0.6123724), wk = 0.0045249 k( 56) = ( 0.3787879 -0.2678435 0.6123724), wk = 0.0045249 k( 57) = ( 0.3636364 -0.2571297 0.6123724), wk = 0.0045249 k( 58) = ( 0.3484849 -0.2464160 0.6123724), wk = 0.0045249 k( 59) = ( 0.3333333 -0.2357023 0.6123724), wk = 0.0045249 k( 60) = ( 0.3181818 -0.2249885 0.6123724), wk = 0.0045249 k( 61) = ( 0.3030303 -0.2142748 0.6123724), wk = 0.0045249 k( 62) = ( 0.2878788 -0.2035610 0.6123724), wk = 0.0045249 k( 63) = ( 0.2727273 -0.1928473 0.6123724), wk = 0.0045249 k( 64) = ( 0.2575758 -0.1821336 0.6123724), wk = 0.0045249 k( 65) = ( 0.2424242 -0.1714198 0.6123724), wk = 0.0045249 k( 66) = ( 0.2272727 -0.1607061 0.6123724), wk = 0.0045249 k( 67) = ( 0.2121212 -0.1499923 0.6123724), wk = 0.0045249 k( 68) = ( 0.1969697 -0.1392786 0.6123724), wk = 0.0045249 k( 69) = ( 0.1818182 -0.1285649 0.6123724), wk = 0.0045249 k( 70) = ( 0.1666667 -0.1178511 0.6123724), wk = 0.0045249 k( 71) = ( 0.1515151 -0.1071374 0.6123724), wk = 0.0045249 k( 72) = ( 0.1363636 -0.0964237 0.6123724), wk = 0.0045249 k( 73) = ( 0.1212121 -0.0857099 0.6123724), wk = 0.0045249 k( 74) = ( 0.1060606 -0.0749962 0.6123724), wk = 0.0045249 k( 75) = ( 0.0909091 -0.0642824 0.6123724), wk = 0.0045249 k( 76) = ( 0.0757576 -0.0535687 0.6123724), wk = 0.0045249 k( 77) = ( 0.0606061 -0.0428550 0.6123724), wk = 0.0045249 k( 78) = ( 0.0454546 -0.0321412 0.6123724), wk = 0.0045249 k( 79) = ( 0.0303030 -0.0214275 0.6123724), wk = 0.0045249 k( 80) = ( 0.0151515 -0.0107137 0.6123724), wk = 0.0045249 k( 81) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0045249 k( 82) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0045249 k( 83) = ( 0.0000000 0.0000000 0.5938157), wk = 0.0045249 k( 84) = ( 0.0000000 0.0000000 0.5752590), wk = 0.0045249 k( 85) = ( 0.0000000 0.0000000 0.5567022), wk = 0.0045249 k( 86) = ( 0.0000000 0.0000000 0.5381455), wk = 0.0045249 k( 87) = ( 0.0000000 0.0000000 0.5195887), wk = 0.0045249 k( 88) = ( 0.0000000 0.0000000 0.5010320), wk = 0.0045249 k( 89) = ( 0.0000000 0.0000000 0.4824752), wk = 0.0045249 k( 90) = ( 0.0000000 0.0000000 0.4639185), wk = 0.0045249 k( 91) = ( 0.0000000 0.0000000 0.4453618), wk = 0.0045249 k( 92) = ( 0.0000000 0.0000000 0.4268050), wk = 0.0045249 k( 93) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0045249 k( 94) = ( 0.0000000 0.0000000 0.3896916), wk = 0.0045249 k( 95) = ( 0.0000000 0.0000000 0.3711348), wk = 0.0045249 k( 96) = ( 0.0000000 0.0000000 0.3525781), wk = 0.0045249 k( 97) = ( 0.0000000 0.0000000 0.3340213), wk = 0.0045249 k( 98) = ( 0.0000000 0.0000000 0.3154646), wk = 0.0045249 k( 99) = ( 0.0000000 0.0000000 0.2969078), wk = 0.0045249 k( 100) = ( 0.0000000 0.0000000 0.2783511), wk = 0.0045249 k( 101) = ( 0.0000000 0.0000000 0.2597944), wk = 0.0045249 k( 102) = ( 0.0000000 0.0000000 0.2412376), wk = 0.0045249 k( 103) = ( 0.0000000 0.0000000 0.2226809), wk = 0.0045249 k( 104) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0045249 k( 105) = ( 0.0000000 0.0000000 0.1855674), wk = 0.0045249 k( 106) = ( 0.0000000 0.0000000 0.1670107), wk = 0.0045249 k( 107) = ( 0.0000000 0.0000000 0.1484539), wk = 0.0045249 k( 108) = ( 0.0000000 0.0000000 0.1298972), wk = 0.0045249 k( 109) = ( 0.0000000 0.0000000 0.1113404), wk = 0.0045249 k( 110) = ( 0.0000000 0.0000000 0.0927837), wk = 0.0045249 k( 111) = ( 0.0000000 0.0000000 0.0742270), wk = 0.0045249 k( 112) = ( 0.0000000 0.0000000 0.0556702), wk = 0.0045249 k( 113) = ( 0.0000000 0.0000000 0.0371135), wk = 0.0045249 k( 114) = ( 0.0000000 0.0000000 0.0185567), wk = 0.0045249 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 117) = ( 0.0062500 0.0088388 0.0153093), wk = 0.0045249 k( 118) = ( 0.0125000 0.0176777 0.0306186), wk = 0.0045249 k( 119) = ( 0.0187500 0.0265165 0.0459279), wk = 0.0045249 k( 120) = ( 0.0250000 0.0353553 0.0612372), wk = 0.0045249 k( 121) = ( 0.0312500 0.0441942 0.0765466), wk = 0.0045249 k( 122) = ( 0.0375000 0.0530330 0.0918559), wk = 0.0045249 k( 123) = ( 0.0437500 0.0618718 0.1071652), wk = 0.0045249 k( 124) = ( 0.0500000 0.0707107 0.1224745), wk = 0.0045249 k( 125) = ( 0.0562500 0.0795495 0.1377838), wk = 0.0045249 k( 126) = ( 0.0625000 0.0883883 0.1530931), wk = 0.0045249 k( 127) = ( 0.0687500 0.0972272 0.1684024), wk = 0.0045249 k( 128) = ( 0.0750000 0.1060660 0.1837117), wk = 0.0045249 k( 129) = ( 0.0812500 0.1149049 0.1990210), wk = 0.0045249 k( 130) = ( 0.0875000 0.1237437 0.2143304), wk = 0.0045249 k( 131) = ( 0.0937500 0.1325825 0.2296397), wk = 0.0045249 k( 132) = ( 0.1000000 0.1414214 0.2449490), wk = 0.0045249 k( 133) = ( 0.1062500 0.1502602 0.2602583), wk = 0.0045249 k( 134) = ( 0.1125000 0.1590990 0.2755676), wk = 0.0045249 k( 135) = ( 0.1187500 0.1679379 0.2908769), wk = 0.0045249 k( 136) = ( 0.1250000 0.1767767 0.3061862), wk = 0.0045249 k( 137) = ( 0.1312500 0.1856155 0.3214955), wk = 0.0045249 k( 138) = ( 0.1375000 0.1944544 0.3368048), wk = 0.0045249 k( 139) = ( 0.1437500 0.2032932 0.3521142), wk = 0.0045249 k( 140) = ( 0.1500000 0.2121320 0.3674235), wk = 0.0045249 k( 141) = ( 0.1562500 0.2209709 0.3827328), wk = 0.0045249 k( 142) = ( 0.1625000 0.2298097 0.3980421), wk = 0.0045249 k( 143) = ( 0.1687500 0.2386485 0.4133514), wk = 0.0045249 k( 144) = ( 0.1750000 0.2474874 0.4286607), wk = 0.0045249 k( 145) = ( 0.1812500 0.2563262 0.4439700), wk = 0.0045249 k( 146) = ( 0.1875000 0.2651650 0.4592793), wk = 0.0045249 k( 147) = ( 0.1937500 0.2740039 0.4745886), wk = 0.0045249 k( 148) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0045249 k( 149) = ( 0.2062500 0.2916815 0.5052073), wk = 0.0045249 k( 150) = ( 0.2125000 0.3005204 0.5205166), wk = 0.0045249 k( 151) = ( 0.2187500 0.3093592 0.5358259), wk = 0.0045249 k( 152) = ( 0.2250000 0.3181981 0.5511352), wk = 0.0045249 k( 153) = ( 0.2312500 0.3270369 0.5664445), wk = 0.0045249 k( 154) = ( 0.2375000 0.3358757 0.5817538), wk = 0.0045249 k( 155) = ( 0.2437500 0.3447146 0.5970631), wk = 0.0045249 k( 156) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0045249 k( 157) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0045249 k( 158) = ( 0.2562500 0.3358757 0.6123724), wk = 0.0045249 k( 159) = ( 0.2625000 0.3181981 0.6123724), wk = 0.0045249 k( 160) = ( 0.2687500 0.3005204 0.6123724), wk = 0.0045249 k( 161) = ( 0.2750000 0.2828427 0.6123724), wk = 0.0045249 k( 162) = ( 0.2812500 0.2651650 0.6123724), wk = 0.0045249 k( 163) = ( 0.2875000 0.2474874 0.6123724), wk = 0.0045249 k( 164) = ( 0.2937500 0.2298097 0.6123724), wk = 0.0045249 k( 165) = ( 0.3000000 0.2121320 0.6123724), wk = 0.0045249 k( 166) = ( 0.3062500 0.1944544 0.6123724), wk = 0.0045249 k( 167) = ( 0.3125000 0.1767767 0.6123724), wk = 0.0045249 k( 168) = ( 0.3187500 0.1590990 0.6123724), wk = 0.0045249 k( 169) = ( 0.3250000 0.1414214 0.6123724), wk = 0.0045249 k( 170) = ( 0.3312500 0.1237437 0.6123724), wk = 0.0045249 k( 171) = ( 0.3375000 0.1060660 0.6123724), wk = 0.0045249 k( 172) = ( 0.3437500 0.0883883 0.6123724), wk = 0.0045249 k( 173) = ( 0.3500000 0.0707107 0.6123724), wk = 0.0045249 k( 174) = ( 0.3562500 0.0530330 0.6123724), wk = 0.0045249 k( 175) = ( 0.3625000 0.0353553 0.6123724), wk = 0.0045249 k( 176) = ( 0.3687500 0.0176777 0.6123724), wk = 0.0045249 k( 177) = ( 0.3750000 -0.0000000 0.6123724), wk = 0.0045249 k( 178) = ( 0.3812500 -0.0176777 0.6123724), wk = 0.0045249 k( 179) = ( 0.3875000 -0.0353553 0.6123724), wk = 0.0045249 k( 180) = ( 0.3937500 -0.0530330 0.6123724), wk = 0.0045249 k( 181) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0045249 k( 182) = ( 0.4062500 -0.0883883 0.6123724), wk = 0.0045249 k( 183) = ( 0.4125000 -0.1060660 0.6123724), wk = 0.0045249 k( 184) = ( 0.4187500 -0.1237437 0.6123724), wk = 0.0045249 k( 185) = ( 0.4250000 -0.1414214 0.6123724), wk = 0.0045249 k( 186) = ( 0.4312500 -0.1590990 0.6123724), wk = 0.0045249 k( 187) = ( 0.4375000 -0.1767767 0.6123724), wk = 0.0045249 k( 188) = ( 0.4437500 -0.1944544 0.6123724), wk = 0.0045249 k( 189) = ( 0.4500000 -0.2121320 0.6123724), wk = 0.0045249 k( 190) = ( 0.4562500 -0.2298097 0.6123724), wk = 0.0045249 k( 191) = ( 0.4625000 -0.2474874 0.6123724), wk = 0.0045249 k( 192) = ( 0.4687500 -0.2651650 0.6123724), wk = 0.0045249 k( 193) = ( 0.4750000 -0.2828427 0.6123724), wk = 0.0045249 k( 194) = ( 0.4812500 -0.3005204 0.6123724), wk = 0.0045249 k( 195) = ( 0.4875000 -0.3181981 0.6123724), wk = 0.0045249 k( 196) = ( 0.4937500 -0.3358757 0.6123724), wk = 0.0045249 k( 197) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0045249 k( 198) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0045249 k( 199) = ( 0.2391304 0.3381815 0.6123724), wk = 0.0045249 k( 200) = ( 0.2282609 0.3228096 0.6123724), wk = 0.0045249 k( 201) = ( 0.2173913 0.3074377 0.6123724), wk = 0.0045249 k( 202) = ( 0.2065217 0.2920658 0.6123724), wk = 0.0045249 k( 203) = ( 0.1956522 0.2766940 0.6123724), wk = 0.0045249 k( 204) = ( 0.1847826 0.2613221 0.6123724), wk = 0.0045249 k( 205) = ( 0.1739130 0.2459502 0.6123724), wk = 0.0045249 k( 206) = ( 0.1630435 0.2305783 0.6123724), wk = 0.0045249 k( 207) = ( 0.1521739 0.2152064 0.6123724), wk = 0.0045249 k( 208) = ( 0.1413043 0.1998345 0.6123724), wk = 0.0045249 k( 209) = ( 0.1304348 0.1844626 0.6123724), wk = 0.0045249 k( 210) = ( 0.1195652 0.1690908 0.6123724), wk = 0.0045249 k( 211) = ( 0.1086957 0.1537189 0.6123724), wk = 0.0045249 k( 212) = ( 0.0978261 0.1383470 0.6123724), wk = 0.0045249 k( 213) = ( 0.0869565 0.1229751 0.6123724), wk = 0.0045249 k( 214) = ( 0.0760870 0.1076032 0.6123724), wk = 0.0045249 k( 215) = ( 0.0652174 0.0922313 0.6123724), wk = 0.0045249 k( 216) = ( 0.0543478 0.0768594 0.6123724), wk = 0.0045249 k( 217) = ( 0.0434783 0.0614875 0.6123724), wk = 0.0045249 k( 218) = ( 0.0326087 0.0461157 0.6123724), wk = 0.0045249 k( 219) = ( 0.0217391 0.0307438 0.6123724), wk = 0.0045249 k( 220) = ( 0.0108696 0.0153719 0.6123724), wk = 0.0045249 k( 221) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0045249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 2) = ( 0.0108696 -0.0108696 0.0108696), wk = 0.0045249 k( 3) = ( 0.0217391 -0.0217391 0.0217391), wk = 0.0045249 k( 4) = ( 0.0326087 -0.0326087 0.0326087), wk = 0.0045249 k( 5) = ( 0.0434783 -0.0434783 0.0434783), wk = 0.0045249 k( 6) = ( 0.0543478 -0.0543478 0.0543478), wk = 0.0045249 k( 7) = ( 0.0652174 -0.0652174 0.0652174), wk = 0.0045249 k( 8) = ( 0.0760870 -0.0760870 0.0760870), wk = 0.0045249 k( 9) = ( 0.0869565 -0.0869565 0.0869565), wk = 0.0045249 k( 10) = ( 0.0978261 -0.0978261 0.0978261), wk = 0.0045249 k( 11) = ( 0.1086957 -0.1086957 0.1086956), wk = 0.0045249 k( 12) = ( 0.1195652 -0.1195652 0.1195652), wk = 0.0045249 k( 13) = ( 0.1304348 -0.1304348 0.1304348), wk = 0.0045249 k( 14) = ( 0.1413043 -0.1413043 0.1413043), wk = 0.0045249 k( 15) = ( 0.1521739 -0.1521739 0.1521739), wk = 0.0045249 k( 16) = ( 0.1630435 -0.1630435 0.1630435), wk = 0.0045249 k( 17) = ( 0.1739130 -0.1739130 0.1739130), wk = 0.0045249 k( 18) = ( 0.1847826 -0.1847826 0.1847826), wk = 0.0045249 k( 19) = ( 0.1956522 -0.1956522 0.1956522), wk = 0.0045249 k( 20) = ( 0.2065217 -0.2065217 0.2065217), wk = 0.0045249 k( 21) = ( 0.2173913 -0.2173913 0.2173913), wk = 0.0045249 k( 22) = ( 0.2282609 -0.2282609 0.2282609), wk = 0.0045249 k( 23) = ( 0.2391304 -0.2391304 0.2391304), wk = 0.0045249 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0045249 k( 25) = ( 0.2608696 -0.2608696 0.2608696), wk = 0.0045249 k( 26) = ( 0.2717391 -0.2717391 0.2717391), wk = 0.0045249 k( 27) = ( 0.2826087 -0.2826087 0.2826087), wk = 0.0045249 k( 28) = ( 0.2934783 -0.2934783 0.2934783), wk = 0.0045249 k( 29) = ( 0.3043478 -0.3043478 0.3043478), wk = 0.0045249 k( 30) = ( 0.3152174 -0.3152174 0.3152174), wk = 0.0045249 k( 31) = ( 0.3260870 -0.3260870 0.3260870), wk = 0.0045249 k( 32) = ( 0.3369565 -0.3369565 0.3369565), wk = 0.0045249 k( 33) = ( 0.3478261 -0.3478261 0.3478261), wk = 0.0045249 k( 34) = ( 0.3586956 -0.3586956 0.3586956), wk = 0.0045249 k( 35) = ( 0.3695652 -0.3695652 0.3695652), wk = 0.0045249 k( 36) = ( 0.3804348 -0.3804348 0.3804348), wk = 0.0045249 k( 37) = ( 0.3913044 -0.3913044 0.3913043), wk = 0.0045249 k( 38) = ( 0.4021739 -0.4021739 0.4021739), wk = 0.0045249 k( 39) = ( 0.4130435 -0.4130435 0.4130435), wk = 0.0045249 k( 40) = ( 0.4239130 -0.4239130 0.4239130), wk = 0.0045249 k( 41) = ( 0.4347826 -0.4347826 0.4347826), wk = 0.0045249 k( 42) = ( 0.4456522 -0.4456522 0.4456522), wk = 0.0045249 k( 43) = ( 0.4565217 -0.4565217 0.4565217), wk = 0.0045249 k( 44) = ( 0.4673913 -0.4673913 0.4673913), wk = 0.0045249 k( 45) = ( 0.4782609 -0.4782609 0.4782609), wk = 0.0045249 k( 46) = ( 0.4891304 -0.4891304 0.4891304), wk = 0.0045249 k( 47) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0045249 k( 48) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0045249 k( 49) = ( 0.4848485 -0.4848485 0.5000000), wk = 0.0045249 k( 50) = ( 0.4696970 -0.4696970 0.5000000), wk = 0.0045249 k( 51) = ( 0.4545455 -0.4545455 0.5000000), wk = 0.0045249 k( 52) = ( 0.4393939 -0.4393939 0.5000000), wk = 0.0045249 k( 53) = ( 0.4242424 -0.4242424 0.5000000), wk = 0.0045249 k( 54) = ( 0.4090909 -0.4090909 0.5000000), wk = 0.0045249 k( 55) = ( 0.3939394 -0.3939394 0.5000000), wk = 0.0045249 k( 56) = ( 0.3787879 -0.3787879 0.5000000), wk = 0.0045249 k( 57) = ( 0.3636364 -0.3636364 0.5000000), wk = 0.0045249 k( 58) = ( 0.3484849 -0.3484849 0.5000000), wk = 0.0045249 k( 59) = ( 0.3333333 -0.3333333 0.5000000), wk = 0.0045249 k( 60) = ( 0.3181818 -0.3181818 0.5000000), wk = 0.0045249 k( 61) = ( 0.3030303 -0.3030303 0.5000000), wk = 0.0045249 k( 62) = ( 0.2878788 -0.2878788 0.5000000), wk = 0.0045249 k( 63) = ( 0.2727273 -0.2727273 0.5000000), wk = 0.0045249 k( 64) = ( 0.2575758 -0.2575758 0.5000000), wk = 0.0045249 k( 65) = ( 0.2424242 -0.2424242 0.5000000), wk = 0.0045249 k( 66) = ( 0.2272727 -0.2272727 0.5000000), wk = 0.0045249 k( 67) = ( 0.2121212 -0.2121212 0.5000000), wk = 0.0045249 k( 68) = ( 0.1969697 -0.1969697 0.5000000), wk = 0.0045249 k( 69) = ( 0.1818182 -0.1818182 0.5000000), wk = 0.0045249 k( 70) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0045249 k( 71) = ( 0.1515151 -0.1515151 0.5000000), wk = 0.0045249 k( 72) = ( 0.1363636 -0.1363636 0.5000000), wk = 0.0045249 k( 73) = ( 0.1212121 -0.1212121 0.5000000), wk = 0.0045249 k( 74) = ( 0.1060606 -0.1060606 0.5000000), wk = 0.0045249 k( 75) = ( 0.0909091 -0.0909091 0.5000000), wk = 0.0045249 k( 76) = ( 0.0757576 -0.0757576 0.5000000), wk = 0.0045249 k( 77) = ( 0.0606061 -0.0606061 0.5000000), wk = 0.0045249 k( 78) = ( 0.0454546 -0.0454546 0.5000000), wk = 0.0045249 k( 79) = ( 0.0303030 -0.0303030 0.5000000), wk = 0.0045249 k( 80) = ( 0.0151515 -0.0151515 0.5000000), wk = 0.0045249 k( 81) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0045249 k( 82) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0045249 k( 83) = ( 0.0000000 0.0000000 0.4848485), wk = 0.0045249 k( 84) = ( 0.0000000 0.0000000 0.4696970), wk = 0.0045249 k( 85) = ( 0.0000000 0.0000000 0.4545454), wk = 0.0045249 k( 86) = ( 0.0000000 0.0000000 0.4393939), wk = 0.0045249 k( 87) = ( 0.0000000 0.0000000 0.4242424), wk = 0.0045249 k( 88) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0045249 k( 89) = ( 0.0000000 0.0000000 0.3939394), wk = 0.0045249 k( 90) = ( 0.0000000 0.0000000 0.3787879), wk = 0.0045249 k( 91) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0045249 k( 92) = ( 0.0000000 0.0000000 0.3484849), wk = 0.0045249 k( 93) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0045249 k( 94) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0045249 k( 95) = ( 0.0000000 0.0000000 0.3030303), wk = 0.0045249 k( 96) = ( 0.0000000 0.0000000 0.2878788), wk = 0.0045249 k( 97) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0045249 k( 98) = ( 0.0000000 0.0000000 0.2575758), wk = 0.0045249 k( 99) = ( 0.0000000 0.0000000 0.2424242), wk = 0.0045249 k( 100) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0045249 k( 101) = ( 0.0000000 0.0000000 0.2121212), wk = 0.0045249 k( 102) = ( 0.0000000 0.0000000 0.1969697), wk = 0.0045249 k( 103) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0045249 k( 104) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0045249 k( 105) = ( 0.0000000 0.0000000 0.1515151), wk = 0.0045249 k( 106) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0045249 k( 107) = ( 0.0000000 0.0000000 0.1212121), wk = 0.0045249 k( 108) = ( 0.0000000 0.0000000 0.1060606), wk = 0.0045249 k( 109) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0045249 k( 110) = ( 0.0000000 0.0000000 0.0757576), wk = 0.0045249 k( 111) = ( 0.0000000 0.0000000 0.0606061), wk = 0.0045249 k( 112) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0045249 k( 113) = ( 0.0000000 0.0000000 0.0303030), wk = 0.0045249 k( 114) = ( 0.0000000 0.0000000 0.0151515), wk = 0.0045249 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 117) = ( 0.0062500 0.0062500 0.0062500), wk = 0.0045249 k( 118) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0045249 k( 119) = ( 0.0187500 0.0187500 0.0187500), wk = 0.0045249 k( 120) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0045249 k( 121) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0045249 k( 122) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0045249 k( 123) = ( 0.0437500 0.0437500 0.0437500), wk = 0.0045249 k( 124) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0045249 k( 125) = ( 0.0562500 0.0562500 0.0562500), wk = 0.0045249 k( 126) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0045249 k( 127) = ( 0.0687500 0.0687500 0.0687500), wk = 0.0045249 k( 128) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0045249 k( 129) = ( 0.0812500 0.0812500 0.0812500), wk = 0.0045249 k( 130) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0045249 k( 131) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0045249 k( 132) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0045249 k( 133) = ( 0.1062500 0.1062500 0.1062500), wk = 0.0045249 k( 134) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0045249 k( 135) = ( 0.1187500 0.1187500 0.1187500), wk = 0.0045249 k( 136) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0045249 k( 137) = ( 0.1312500 0.1312500 0.1312500), wk = 0.0045249 k( 138) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0045249 k( 139) = ( 0.1437500 0.1437500 0.1437500), wk = 0.0045249 k( 140) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0045249 k( 141) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0045249 k( 142) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0045249 k( 143) = ( 0.1687500 0.1687500 0.1687500), wk = 0.0045249 k( 144) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0045249 k( 145) = ( 0.1812500 0.1812500 0.1812500), wk = 0.0045249 k( 146) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0045249 k( 147) = ( 0.1937500 0.1937500 0.1937500), wk = 0.0045249 k( 148) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0045249 k( 149) = ( 0.2062500 0.2062500 0.2062500), wk = 0.0045249 k( 150) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0045249 k( 151) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0045249 k( 152) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0045249 k( 153) = ( 0.2312500 0.2312500 0.2312500), wk = 0.0045249 k( 154) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0045249 k( 155) = ( 0.2437500 0.2437500 0.2437500), wk = 0.0045249 k( 156) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0045249 k( 157) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0045249 k( 158) = ( 0.2562500 0.2312500 0.2562500), wk = 0.0045249 k( 159) = ( 0.2625000 0.2125000 0.2625000), wk = 0.0045249 k( 160) = ( 0.2687500 0.1937500 0.2687500), wk = 0.0045249 k( 161) = ( 0.2750000 0.1750000 0.2750000), wk = 0.0045249 k( 162) = ( 0.2812500 0.1562500 0.2812500), wk = 0.0045249 k( 163) = ( 0.2875000 0.1375000 0.2875000), wk = 0.0045249 k( 164) = ( 0.2937500 0.1187500 0.2937500), wk = 0.0045249 k( 165) = ( 0.3000000 0.1000000 0.3000000), wk = 0.0045249 k( 166) = ( 0.3062500 0.0812500 0.3062500), wk = 0.0045249 k( 167) = ( 0.3125000 0.0625000 0.3125000), wk = 0.0045249 k( 168) = ( 0.3187500 0.0437500 0.3187500), wk = 0.0045249 k( 169) = ( 0.3250000 0.0250000 0.3250000), wk = 0.0045249 k( 170) = ( 0.3312500 0.0062500 0.3312500), wk = 0.0045249 k( 171) = ( 0.3375000 -0.0125000 0.3375000), wk = 0.0045249 k( 172) = ( 0.3437500 -0.0312500 0.3437500), wk = 0.0045249 k( 173) = ( 0.3500000 -0.0500000 0.3500000), wk = 0.0045249 k( 174) = ( 0.3562500 -0.0687500 0.3562500), wk = 0.0045249 k( 175) = ( 0.3625000 -0.0875000 0.3625000), wk = 0.0045249 k( 176) = ( 0.3687500 -0.1062500 0.3687500), wk = 0.0045249 k( 177) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0045249 k( 178) = ( 0.3812500 -0.1437500 0.3812500), wk = 0.0045249 k( 179) = ( 0.3875000 -0.1625000 0.3875000), wk = 0.0045249 k( 180) = ( 0.3937500 -0.1812500 0.3937500), wk = 0.0045249 k( 181) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0045249 k( 182) = ( 0.4062500 -0.2187500 0.4062500), wk = 0.0045249 k( 183) = ( 0.4125000 -0.2375000 0.4125000), wk = 0.0045249 k( 184) = ( 0.4187500 -0.2562500 0.4187500), wk = 0.0045249 k( 185) = ( 0.4250000 -0.2750000 0.4250000), wk = 0.0045249 k( 186) = ( 0.4312500 -0.2937500 0.4312500), wk = 0.0045249 k( 187) = ( 0.4375000 -0.3125000 0.4375000), wk = 0.0045249 k( 188) = ( 0.4437500 -0.3312500 0.4437500), wk = 0.0045249 k( 189) = ( 0.4500000 -0.3500000 0.4500000), wk = 0.0045249 k( 190) = ( 0.4562500 -0.3687500 0.4562500), wk = 0.0045249 k( 191) = ( 0.4625000 -0.3875000 0.4625000), wk = 0.0045249 k( 192) = ( 0.4687500 -0.4062500 0.4687500), wk = 0.0045249 k( 193) = ( 0.4750000 -0.4250000 0.4750000), wk = 0.0045249 k( 194) = ( 0.4812500 -0.4437500 0.4812500), wk = 0.0045249 k( 195) = ( 0.4875000 -0.4625000 0.4875000), wk = 0.0045249 k( 196) = ( 0.4937500 -0.4812500 0.4937500), wk = 0.0045249 k( 197) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0045249 k( 198) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0045249 k( 199) = ( 0.2391304 0.2391304 0.2608696), wk = 0.0045249 k( 200) = ( 0.2282609 0.2282609 0.2717391), wk = 0.0045249 k( 201) = ( 0.2173913 0.2173913 0.2826087), wk = 0.0045249 k( 202) = ( 0.2065217 0.2065217 0.2934783), wk = 0.0045249 k( 203) = ( 0.1956522 0.1956522 0.3043478), wk = 0.0045249 k( 204) = ( 0.1847826 0.1847826 0.3152174), wk = 0.0045249 k( 205) = ( 0.1739130 0.1739130 0.3260870), wk = 0.0045249 k( 206) = ( 0.1630435 0.1630435 0.3369565), wk = 0.0045249 k( 207) = ( 0.1521739 0.1521739 0.3478261), wk = 0.0045249 k( 208) = ( 0.1413043 0.1413043 0.3586956), wk = 0.0045249 k( 209) = ( 0.1304348 0.1304348 0.3695652), wk = 0.0045249 k( 210) = ( 0.1195652 0.1195652 0.3804348), wk = 0.0045249 k( 211) = ( 0.1086957 0.1086957 0.3913043), wk = 0.0045249 k( 212) = ( 0.0978261 0.0978261 0.4021739), wk = 0.0045249 k( 213) = ( 0.0869565 0.0869565 0.4130435), wk = 0.0045249 k( 214) = ( 0.0760870 0.0760870 0.4239130), wk = 0.0045249 k( 215) = ( 0.0652174 0.0652174 0.4347826), wk = 0.0045249 k( 216) = ( 0.0543478 0.0543478 0.4456522), wk = 0.0045249 k( 217) = ( 0.0434783 0.0434783 0.4565217), wk = 0.0045249 k( 218) = ( 0.0326087 0.0326087 0.4673913), wk = 0.0045249 k( 219) = ( 0.0217391 0.0217391 0.4782609), wk = 0.0045249 k( 220) = ( 0.0108696 0.0108696 0.4891304), wk = 0.0045249 k( 221) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0045249 Dense grid: 23767 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13571 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 106, 40) NL pseudopotentials 0.09 Mb ( 53, 112) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 661) G-vector shells 0.00 Mb ( 156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 106, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) The potential is recalculated from file : ./Ge.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.9 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.4 secs Computing kpt #: 4 total cpu time spent up to now is 1.6 secs Computing kpt #: 5 total cpu time spent up to now is 1.8 secs Computing kpt #: 6 total cpu time spent up to now is 2.0 secs Computing kpt #: 7 total cpu time spent up to now is 2.2 secs Computing kpt #: 8 total cpu time spent up to now is 2.4 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.4 secs Computing kpt #: 14 total cpu time spent up to now is 3.6 secs Computing kpt #: 15 total cpu time spent up to now is 3.8 secs Computing kpt #: 16 total cpu time spent up to now is 4.0 secs Computing kpt #: 17 total cpu time spent up to now is 4.2 secs Computing kpt #: 18 total cpu time spent up to now is 4.4 secs Computing kpt #: 19 total cpu time spent up to now is 4.6 secs Computing kpt #: 20 total cpu time spent up to now is 4.8 secs Computing kpt #: 21 total cpu time spent up to now is 5.0 secs Computing kpt #: 22 total cpu time spent up to now is 5.2 secs Computing kpt #: 23 total cpu time spent up to now is 5.5 secs Computing kpt #: 24 total cpu time spent up to now is 5.8 secs Computing kpt #: 25 total cpu time spent up to now is 6.0 secs Computing kpt #: 26 total cpu time spent up to now is 6.3 secs Computing kpt #: 27 total cpu time spent up to now is 6.5 secs Computing kpt #: 28 total cpu time spent up to now is 6.7 secs Computing kpt #: 29 total cpu time spent up to now is 6.8 secs Computing kpt #: 30 total cpu time spent up to now is 7.2 secs Computing kpt #: 31 total cpu time spent up to now is 7.4 secs Computing kpt #: 32 total cpu time spent up to now is 7.6 secs Computing kpt #: 33 total cpu time spent up to now is 7.8 secs Computing kpt #: 34 total cpu time spent up to now is 8.0 secs Computing kpt #: 35 total cpu time spent up to now is 8.2 secs Computing kpt #: 36 total cpu time spent up to now is 8.4 secs Computing kpt #: 37 total cpu time spent up to now is 8.6 secs Computing kpt #: 38 total cpu time spent up to now is 8.9 secs Computing kpt #: 39 total cpu time spent up to now is 9.1 secs Computing kpt #: 40 total cpu time spent up to now is 9.4 secs Computing kpt #: 41 total cpu time spent up to now is 9.7 secs Computing kpt #: 42 total cpu time spent up to now is 9.9 secs Computing kpt #: 43 total cpu time spent up to now is 10.2 secs Computing kpt #: 44 total cpu time spent up to now is 10.4 secs Computing kpt #: 45 total cpu time spent up to now is 10.7 secs Computing kpt #: 46 total cpu time spent up to now is 11.0 secs Computing kpt #: 47 total cpu time spent up to now is 11.2 secs Computing kpt #: 48 total cpu time spent up to now is 11.5 secs Computing kpt #: 49 total cpu time spent up to now is 11.8 secs Computing kpt #: 50 total cpu time spent up to now is 12.0 secs Computing kpt #: 51 total cpu time spent up to now is 12.3 secs Computing kpt #: 52 total cpu time spent up to now is 12.6 secs Computing kpt #: 53 total cpu time spent up to now is 12.8 secs Computing kpt #: 54 total cpu time spent up to now is 13.0 secs Computing kpt #: 55 total cpu time spent up to now is 13.2 secs Computing kpt #: 56 total cpu time spent up to now is 13.4 secs Computing kpt #: 57 total cpu time spent up to now is 13.6 secs Computing kpt #: 58 total cpu time spent up to now is 13.8 secs Computing kpt #: 59 total cpu time spent up to now is 14.0 secs Computing kpt #: 60 total cpu time spent up to now is 14.2 secs Computing kpt #: 61 total cpu time spent up to now is 14.4 secs Computing kpt #: 62 total cpu time spent up to now is 14.6 secs Computing kpt #: 63 total cpu time spent up to now is 14.7 secs Computing kpt #: 64 total cpu time spent up to now is 14.9 secs Computing kpt #: 65 total cpu time spent up to now is 15.1 secs Computing kpt #: 66 total cpu time spent up to now is 15.3 secs Computing kpt #: 67 total cpu time spent up to now is 15.5 secs Computing kpt #: 68 total cpu time spent up to now is 15.8 secs Computing kpt #: 69 total cpu time spent up to now is 16.0 secs Computing kpt #: 70 total cpu time spent up to now is 16.2 secs Computing kpt #: 71 total cpu time spent up to now is 16.4 secs Computing kpt #: 72 total cpu time spent up to now is 16.6 secs Computing kpt #: 73 total cpu time spent up to now is 16.8 secs Computing kpt #: 74 total cpu time spent up to now is 17.0 secs Computing kpt #: 75 total cpu time spent up to now is 17.2 secs Computing kpt #: 76 total cpu time spent up to now is 17.4 secs Computing kpt #: 77 total cpu time spent up to now is 17.6 secs Computing kpt #: 78 total cpu time spent up to now is 17.8 secs Computing kpt #: 79 total cpu time spent up to now is 18.0 secs Computing kpt #: 80 total cpu time spent up to now is 18.2 secs Computing kpt #: 81 total cpu time spent up to now is 18.4 secs Computing kpt #: 82 total cpu time spent up to now is 18.6 secs Computing kpt #: 83 total cpu time spent up to now is 18.8 secs Computing kpt #: 84 total cpu time spent up to now is 19.0 secs Computing kpt #: 85 total cpu time spent up to now is 19.3 secs Computing kpt #: 86 total cpu time spent up to now is 19.5 secs Computing kpt #: 87 total cpu time spent up to now is 19.7 secs Computing kpt #: 88 total cpu time spent up to now is 19.9 secs Computing kpt #: 89 total cpu time spent up to now is 20.2 secs Computing kpt #: 90 total cpu time spent up to now is 20.4 secs Computing kpt #: 91 total cpu time spent up to now is 20.6 secs Computing kpt #: 92 total cpu time spent up to now is 20.8 secs Computing kpt #: 93 total cpu time spent up to now is 21.0 secs Computing kpt #: 94 total cpu time spent up to now is 21.3 secs Computing kpt #: 95 total cpu time spent up to now is 21.5 secs Computing kpt #: 96 total cpu time spent up to now is 21.7 secs Computing kpt #: 97 total cpu time spent up to now is 21.9 secs Computing kpt #: 98 total cpu time spent up to now is 22.1 secs Computing kpt #: 99 total cpu time spent up to now is 22.3 secs Computing kpt #: 100 total cpu time spent up to now is 22.5 secs Computing kpt #: 101 total cpu time spent up to now is 22.7 secs Computing kpt #: 102 total cpu time spent up to now is 22.9 secs Computing kpt #: 103 total cpu time spent up to now is 23.0 secs Computing kpt #: 104 total cpu time spent up to now is 23.2 secs Computing kpt #: 105 total cpu time spent up to now is 23.5 secs Computing kpt #: 106 total cpu time spent up to now is 23.7 secs Computing kpt #: 107 total cpu time spent up to now is 23.9 secs Computing kpt #: 108 total cpu time spent up to now is 24.1 secs Computing kpt #: 109 total cpu time spent up to now is 24.3 secs Computing kpt #: 110 total cpu time spent up to now is 24.6 secs Computing kpt #: 111 total cpu time spent up to now is 24.8 secs Computing kpt #: 112 total cpu time spent up to now is 25.0 secs Computing kpt #: 113 total cpu time spent up to now is 25.3 secs Computing kpt #: 114 total cpu time spent up to now is 25.5 secs Computing kpt #: 115 total cpu time spent up to now is 25.7 secs Computing kpt #: 116 total cpu time spent up to now is 25.9 secs Computing kpt #: 117 total cpu time spent up to now is 26.2 secs Computing kpt #: 118 total cpu time spent up to now is 26.4 secs Computing kpt #: 119 total cpu time spent up to now is 26.6 secs Computing kpt #: 120 total cpu time spent up to now is 26.8 secs Computing kpt #: 121 total cpu time spent up to now is 27.1 secs Computing kpt #: 122 total cpu time spent up to now is 27.3 secs Computing kpt #: 123 total cpu time spent up to now is 27.5 secs Computing kpt #: 124 total cpu time spent up to now is 27.8 secs Computing kpt #: 125 total cpu time spent up to now is 28.0 secs Computing kpt #: 126 total cpu time spent up to now is 28.2 secs Computing kpt #: 127 total cpu time spent up to now is 28.4 secs Computing kpt #: 128 total cpu time spent up to now is 28.6 secs Computing kpt #: 129 total cpu time spent up to now is 28.7 secs Computing kpt #: 130 total cpu time spent up to now is 28.9 secs Computing kpt #: 131 total cpu time spent up to now is 29.1 secs Computing kpt #: 132 total cpu time spent up to now is 29.2 secs Computing kpt #: 133 total cpu time spent up to now is 29.4 secs Computing kpt #: 134 total cpu time spent up to now is 29.6 secs Computing kpt #: 135 total cpu time spent up to now is 29.7 secs Computing kpt #: 136 total cpu time spent up to now is 29.9 secs Computing kpt #: 137 total cpu time spent up to now is 30.1 secs Computing kpt #: 138 total cpu time spent up to now is 30.2 secs Computing kpt #: 139 total cpu time spent up to now is 30.4 secs Computing kpt #: 140 total cpu time spent up to now is 30.5 secs Computing kpt #: 141 total cpu time spent up to now is 30.7 secs Computing kpt #: 142 total cpu time spent up to now is 30.9 secs Computing kpt #: 143 total cpu time spent up to now is 31.0 secs Computing kpt #: 144 total cpu time spent up to now is 31.2 secs Computing kpt #: 145 total cpu time spent up to now is 31.4 secs Computing kpt #: 146 total cpu time spent up to now is 31.5 secs Computing kpt #: 147 total cpu time spent up to now is 31.7 secs Computing kpt #: 148 total cpu time spent up to now is 31.8 secs Computing kpt #: 149 total cpu time spent up to now is 32.0 secs Computing kpt #: 150 total cpu time spent up to now is 32.2 secs Computing kpt #: 151 total cpu time spent up to now is 32.4 secs Computing kpt #: 152 total cpu time spent up to now is 32.5 secs Computing kpt #: 153 total cpu time spent up to now is 32.7 secs Computing kpt #: 154 total cpu time spent up to now is 32.9 secs Computing kpt #: 155 total cpu time spent up to now is 33.0 secs Computing kpt #: 156 total cpu time spent up to now is 33.2 secs Computing kpt #: 157 total cpu time spent up to now is 33.4 secs Computing kpt #: 158 total cpu time spent up to now is 33.6 secs Computing kpt #: 159 total cpu time spent up to now is 33.7 secs Computing kpt #: 160 total cpu time spent up to now is 33.9 secs Computing kpt #: 161 total cpu time spent up to now is 34.1 secs Computing kpt #: 162 total cpu time spent up to now is 34.3 secs Computing kpt #: 163 total cpu time spent up to now is 34.4 secs Computing kpt #: 164 total cpu time spent up to now is 34.6 secs Computing kpt #: 165 total cpu time spent up to now is 34.8 secs Computing kpt #: 166 total cpu time spent up to now is 35.0 secs Computing kpt #: 167 total cpu time spent up to now is 35.2 secs Computing kpt #: 168 total cpu time spent up to now is 35.3 secs Computing kpt #: 169 total cpu time spent up to now is 35.5 secs Computing kpt #: 170 total cpu time spent up to now is 35.7 secs Computing kpt #: 171 total cpu time spent up to now is 35.9 secs Computing kpt #: 172 total cpu time spent up to now is 36.1 secs Computing kpt #: 173 total cpu time spent up to now is 36.2 secs Computing kpt #: 174 total cpu time spent up to now is 36.4 secs Computing kpt #: 175 total cpu time spent up to now is 36.6 secs Computing kpt #: 176 total cpu time spent up to now is 36.8 secs Computing kpt #: 177 total cpu time spent up to now is 36.9 secs Computing kpt #: 178 total cpu time spent up to now is 37.1 secs Computing kpt #: 179 total cpu time spent up to now is 37.3 secs Computing kpt #: 180 total cpu time spent up to now is 37.5 secs Computing kpt #: 181 total cpu time spent up to now is 37.7 secs Computing kpt #: 182 total cpu time spent up to now is 37.8 secs Computing kpt #: 183 total cpu time spent up to now is 38.0 secs Computing kpt #: 184 total cpu time spent up to now is 38.2 secs Computing kpt #: 185 total cpu time spent up to now is 38.4 secs Computing kpt #: 186 total cpu time spent up to now is 38.7 secs Computing kpt #: 187 total cpu time spent up to now is 38.9 secs Computing kpt #: 188 total cpu time spent up to now is 39.2 secs Computing kpt #: 189 total cpu time spent up to now is 39.5 secs Computing kpt #: 190 total cpu time spent up to now is 39.7 secs Computing kpt #: 191 total cpu time spent up to now is 40.0 secs Computing kpt #: 192 total cpu time spent up to now is 40.3 secs Computing kpt #: 193 total cpu time spent up to now is 40.5 secs Computing kpt #: 194 total cpu time spent up to now is 40.9 secs Computing kpt #: 195 total cpu time spent up to now is 41.1 secs Computing kpt #: 196 total cpu time spent up to now is 41.4 secs Computing kpt #: 197 total cpu time spent up to now is 41.7 secs Computing kpt #: 198 total cpu time spent up to now is 41.8 secs Computing kpt #: 199 total cpu time spent up to now is 42.0 secs Computing kpt #: 200 total cpu time spent up to now is 42.2 secs Computing kpt #: 201 total cpu time spent up to now is 42.4 secs Computing kpt #: 202 total cpu time spent up to now is 42.6 secs Computing kpt #: 203 total cpu time spent up to now is 42.8 secs Computing kpt #: 204 total cpu time spent up to now is 42.9 secs Computing kpt #: 205 total cpu time spent up to now is 43.1 secs Computing kpt #: 206 total cpu time spent up to now is 43.3 secs Computing kpt #: 207 total cpu time spent up to now is 43.5 secs Computing kpt #: 208 total cpu time spent up to now is 43.7 secs Computing kpt #: 209 total cpu time spent up to now is 43.9 secs Computing kpt #: 210 total cpu time spent up to now is 44.1 secs Computing kpt #: 211 total cpu time spent up to now is 44.2 secs Computing kpt #: 212 total cpu time spent up to now is 44.4 secs Computing kpt #: 213 total cpu time spent up to now is 44.6 secs Computing kpt #: 214 total cpu time spent up to now is 44.8 secs Computing kpt #: 215 total cpu time spent up to now is 45.0 secs Computing kpt #: 216 total cpu time spent up to now is 45.2 secs Computing kpt #: 217 total cpu time spent up to now is 45.4 secs Computing kpt #: 218 total cpu time spent up to now is 45.6 secs Computing kpt #: 219 total cpu time spent up to now is 45.8 secs Computing kpt #: 220 total cpu time spent up to now is 46.0 secs Computing kpt #: 221 total cpu time spent up to now is 46.2 secs ethr = 3.13E-08, avg # of iterations = 18.7 total cpu time spent up to now is 46.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1721 PWs) bands (ev): -6.3879 -6.3879 -2.6705 -2.6705 -2.2386 -2.2386 -2.2228 -2.2228 -2.2227 -2.2227 -0.3418 -0.3418 -0.3116 -0.3116 -0.3116 -0.3116 2.0190 2.0190 2.0190 2.0190 2.9312 2.9312 2.9924 2.9924 2.9925 2.9925 5.3332 5.3332 5.3332 5.3332 5.7723 5.7723 8.1439 8.1439 8.2281 8.2281 8.2281 8.2281 10.4794 10.4794 k = 0.0109-0.0077 0.0133 ( 1721 PWs) bands (ev): -6.3866 -6.3866 -2.6755 -2.6755 -2.2409 -2.2409 -2.2259 -2.2259 -2.2215 -2.2215 -0.3402 -0.3402 -0.3127 -0.3127 -0.3056 -0.3056 2.0139 2.0139 2.0235 2.0235 2.9368 2.9368 2.9958 2.9958 3.0001 3.0001 5.3216 5.3216 5.3336 5.3336 5.7668 5.7668 8.1494 8.1494 8.2277 8.2277 8.2424 8.2424 10.4648 10.4648 k = 0.0217-0.0154 0.0266 ( 1721 PWs) bands (ev): -6.3826 -6.3826 -2.6898 -2.6898 -2.2561 -2.2561 -2.2276 -2.2276 -2.2174 -2.2174 -0.3403 -0.3403 -0.3152 -0.3152 -0.2837 -0.2837 1.9994 1.9994 2.0369 2.0369 2.9513 2.9513 3.0066 3.0066 3.0236 3.0236 5.2860 5.2860 5.3347 5.3347 5.7530 5.7530 8.1576 8.1576 8.2267 8.2267 8.2919 8.2919 10.4074 10.4074 k = 0.0326-0.0231 0.0399 ( 1713 PWs) bands (ev): -6.3759 -6.3759 -2.7126 -2.7126 -2.2860 -2.2860 -2.2260 -2.2260 -2.2102 -2.2102 -0.3461 -0.3461 -0.3178 -0.3178 -0.2442 -0.2442 1.9771 1.9771 2.0591 2.0591 2.9701 2.9701 3.0270 3.0270 3.0635 3.0635 5.2250 5.2250 5.3367 5.3367 5.7368 5.7368 8.1613 8.1613 8.2250 8.2250 8.3811 8.3811 10.2994 10.2994 k = 0.0435-0.0307 0.0532 ( 1693 PWs) bands (ev): -6.3665 -6.3665 -2.7425 -2.7425 -2.3270 -2.3270 -2.2236 -2.2236 -2.2007 -2.2007 -0.3571 -0.3571 -0.3197 -0.3197 -0.1893 -0.1893 1.9495 1.9495 2.0901 2.0901 2.9899 2.9899 3.0591 3.0591 3.1189 3.1189 5.1383 5.1383 5.3393 5.3393 5.7239 5.7239 8.1604 8.1604 8.2221 8.2221 8.4992 8.4992 10.1635 10.1635 k = 0.0543-0.0384 0.0666 ( 1693 PWs) bands (ev): -6.3546 -6.3546 -2.7783 -2.7783 -2.3769 -2.3769 -2.2208 -2.2208 -2.1906 -2.1906 -0.3724 -0.3724 -0.3214 -0.3214 -0.1215 -0.1215 1.9187 1.9187 2.1297 2.1297 3.0102 3.0102 3.1022 3.1022 3.1873 3.1873 5.0292 5.0292 5.3425 5.3425 5.7167 5.7167 8.1552 8.1552 8.2177 8.2177 8.6399 8.6399 10.0149 10.0149 k = 0.0652-0.0461 0.0799 ( 1693 PWs) bands (ev): -6.3399 -6.3399 -2.8189 -2.8189 -2.4340 -2.4340 -2.2179 -2.2179 -2.1809 -2.1809 -0.3907 -0.3907 -0.3230 -0.3230 -0.0425 -0.0425 1.8867 1.8867 2.1774 2.1774 3.0324 3.0324 3.1552 3.1552 3.2662 3.2662 4.9029 4.9029 5.3462 5.3462 5.7155 5.7155 8.1446 8.1446 8.2121 8.2121 8.7970 8.7970 9.8646 9.8646 k = 0.0761-0.0538 0.0932 ( 1697 PWs) bands (ev): -6.3226 -6.3226 -2.8633 -2.8633 -2.4964 -2.4964 -2.2147 -2.2147 -2.1723 -2.1723 -0.4112 -0.4112 -0.3252 -0.3252 0.0457 0.0457 1.8550 1.8550 2.2332 2.2332 3.0574 3.0574 3.2169 3.2169 3.3538 3.3538 4.7642 4.7642 5.3502 5.3502 5.7195 5.7195 8.1262 8.1262 8.2057 8.2057 8.9647 8.9647 9.7183 9.7183 k = 0.0870-0.0615 0.1065 ( 1701 PWs) bands (ev): -6.3027 -6.3027 -2.9107 -2.9107 -2.5630 -2.5630 -2.2116 -2.2116 -2.1654 -2.1654 -0.4330 -0.4330 -0.3281 -0.3281 0.1419 0.1419 1.8247 1.8247 2.2967 2.2967 3.0855 3.0855 3.2866 3.2866 3.4487 3.4487 4.6175 4.6175 5.3545 5.3545 5.7280 5.7280 8.0966 8.0966 8.1986 8.1986 9.1378 9.1378 9.5804 9.5804 k = 0.0978-0.0692 0.1198 ( 1701 PWs) bands (ev): -6.2801 -6.2801 -2.9605 -2.9605 -2.6325 -2.6325 -2.2086 -2.2086 -2.1604 -2.1604 -0.4554 -0.4554 -0.3320 -0.3320 0.2448 0.2448 1.7970 1.7970 2.3676 2.3676 3.1172 3.1172 3.3634 3.3634 3.5498 3.5498 4.4660 4.4660 5.3588 5.3588 5.7403 5.7403 8.0524 8.0524 8.1911 8.1911 9.3104 9.3104 9.4580 9.4580 k = 0.1087-0.0769 0.1331 ( 1701 PWs) bands (ev): -6.2549 -6.2549 -3.0120 -3.0120 -2.7040 -2.7040 -2.2060 -2.2060 -2.1576 -2.1576 -0.4777 -0.4777 -0.3373 -0.3373 0.3532 0.3532 1.7724 1.7724 2.4455 2.4455 3.1524 3.1524 3.4467 3.4467 3.6560 3.6560 4.3126 4.3126 5.3632 5.3632 5.7558 5.7558 7.9912 7.9912 8.1824 8.1824 9.3501 9.3501 9.4824 9.4824 k = 0.1196-0.0845 0.1464 ( 1701 PWs) bands (ev): -6.2271 -6.2271 -3.0649 -3.0649 -2.7767 -2.7767 -2.2041 -2.2041 -2.1572 -2.1572 -0.4991 -0.4991 -0.3444 -0.3444 0.4663 0.4663 1.7513 1.7513 2.5299 2.5299 3.1914 3.1914 3.5356 3.5356 3.7666 3.7666 4.1595 4.1595 5.3677 5.3677 5.7742 5.7742 7.9118 7.9118 8.1720 8.1720 9.2695 9.2695 9.6371 9.6371 k = 0.1304-0.0922 0.1597 ( 1701 PWs) bands (ev): -6.1967 -6.1967 -3.1187 -3.1187 -2.8500 -2.8500 -2.2029 -2.2029 -2.1591 -2.1591 -0.5190 -0.5190 -0.3536 -0.3536 0.5833 0.5833 1.7342 1.7342 2.6205 2.6205 3.2342 3.2342 3.6294 3.6294 3.8810 3.8810 4.0085 4.0085 5.3712 5.3712 5.7953 5.7953 7.8123 7.8123 8.1589 8.1589 9.2097 9.2097 9.7491 9.7491 k = 0.1413-0.0999 0.1731 ( 1697 PWs) bands (ev): -6.1637 -6.1637 -3.1731 -3.1731 -2.9233 -2.9233 -2.2027 -2.2027 -2.1634 -2.1634 -0.5367 -0.5367 -0.3653 -0.3653 0.7037 0.7037 1.7214 1.7214 2.7169 2.7169 3.2807 3.2807 3.7259 3.7259 3.8624 3.8624 3.9991 3.9991 5.3740 5.3740 5.8188 5.8188 7.6959 7.6959 8.1427 8.1427 9.1712 9.1712 9.6322 9.6322 k = 0.1522-0.1076 0.1864 ( 1693 PWs) bands (ev): -6.1281 -6.1281 -3.2278 -3.2278 -2.9962 -2.9962 -2.2038 -2.2038 -2.1699 -2.1699 -0.5517 -0.5517 -0.3801 -0.3801 0.8267 0.8267 1.7129 1.7129 2.8184 2.8184 3.3306 3.3306 3.7132 3.7132 3.8344 3.8344 4.1198 4.1198 5.3759 5.3759 5.8449 5.8449 7.5659 7.5659 8.1227 8.1227 9.1514 9.1514 9.5099 9.5099 k = 0.1630-0.1153 0.1997 ( 1709 PWs) bands (ev): -6.0900 -6.0900 -3.2827 -3.2827 -3.0684 -3.0684 -2.2064 -2.2064 -2.1786 -2.1786 -0.5634 -0.5634 -0.3986 -0.3986 0.9516 0.9516 1.7089 1.7089 2.9246 2.9246 3.3823 3.3823 3.5805 3.5805 3.9367 3.9367 4.2429 4.2429 5.3764 5.3764 5.8729 5.8729 7.4256 7.4256 8.0981 8.0981 9.1469 9.1469 9.3822 9.3822 k = 0.1739-0.1230 0.2130 ( 1709 PWs) bands (ev): -6.0493 -6.0493 -3.3372 -3.3372 -3.1396 -3.1396 -2.2106 -2.2106 -2.1893 -2.1893 -0.5713 -0.5713 -0.4209 -0.4209 1.0784 1.0784 1.7095 1.7095 3.0348 3.0348 3.4090 3.4090 3.4822 3.4822 4.0427 4.0427 4.3680 4.3680 5.3754 5.3754 5.9032 5.9032 7.2793 7.2793 8.0689 8.0689 9.1543 9.1543 9.2554 9.2554 k = 0.1848-0.1307 0.2263 ( 1701 PWs) bands (ev): -6.0061 -6.0061 -3.3913 -3.3913 -3.2094 -3.2094 -2.2165 -2.2165 -2.2017 -2.2017 -0.5752 -0.5752 -0.4478 -0.4478 1.2066 1.2066 1.7147 1.7147 3.1475 3.1475 3.3134 3.3134 3.5194 3.5194 4.1495 4.1495 4.4948 4.4948 5.3727 5.3727 5.9356 5.9356 7.1303 7.1303 8.0345 8.0345 9.1163 9.1163 9.1835 9.1835 k = 0.1957-0.1383 0.2396 ( 1685 PWs) bands (ev): -5.9604 -5.9604 -3.4448 -3.4448 -3.2778 -3.2778 -2.2242 -2.2242 -2.2158 -2.2158 -0.5747 -0.5747 -0.4795 -0.4795 1.3357 1.3357 1.7245 1.7245 3.1923 3.1923 3.2735 3.2735 3.5844 3.5844 4.2556 4.2556 4.6228 4.6228 5.3681 5.3681 5.9704 5.9704 6.9817 6.9817 7.9950 7.9950 8.9895 8.9895 9.2085 9.2085 k = 0.2065-0.1460 0.2529 ( 1701 PWs) bands (ev): -5.9124 -5.9124 -3.4976 -3.4976 -3.3446 -3.3446 -2.2341 -2.2341 -2.2313 -2.2313 -0.5706 -0.5706 -0.5162 -0.5162 1.4649 1.4649 1.7388 1.7388 3.0910 3.0910 3.3887 3.3887 3.6557 3.6557 4.3589 4.3589 4.7511 4.7511 5.3606 5.3606 6.0064 6.0064 6.8357 6.8357 7.9493 7.9493 8.8597 8.8597 9.2436 9.2436 k = 0.2174-0.1537 0.2662 ( 1697 PWs) bands (ev): -5.8618 -5.8618 -3.5494 -3.5494 -3.4097 -3.4097 -2.2485 -2.2485 -2.2453 -2.2453 -0.5726 -0.5726 -0.5476 -0.5476 1.5942 1.5942 1.7578 1.7578 2.9953 2.9953 3.5094 3.5094 3.7321 3.7321 4.4573 4.4573 4.8797 4.8797 5.3510 5.3510 6.0443 6.0443 6.6968 6.6968 7.8984 7.8984 8.7314 8.7314 9.2854 9.2854 k = 0.2283-0.1614 0.2796 ( 1697 PWs) bands (ev): -5.8089 -5.8089 -3.6001 -3.6001 -3.4728 -3.4728 -2.2664 -2.2664 -2.2587 -2.2587 -0.6150 -0.6150 -0.5400 -0.5400 1.7226 1.7226 1.7819 1.7819 2.9092 2.9092 3.6312 3.6312 3.8130 3.8130 4.5475 4.5475 5.0077 5.0077 5.3389 5.3389 6.0839 6.0839 6.5685 6.5685 7.8420 7.8420 8.6059 8.6059 9.3320 9.3320 k = 0.2391-0.1691 0.2929 ( 1697 PWs) bands (ev): -5.7537 -5.7537 -3.6496 -3.6496 -3.5339 -3.5339 -2.2852 -2.2852 -2.2737 -2.2737 -0.6708 -0.6708 -0.5209 -0.5209 1.8058 1.8058 1.8549 1.8549 2.8336 2.8336 3.7529 3.7529 3.8985 3.8985 4.6252 4.6252 5.1330 5.1330 5.3253 5.3253 6.1251 6.1251 6.4553 6.4553 7.7804 7.7804 8.4845 8.4845 9.3819 9.3819 k = 0.2500-0.1768 0.3062 ( 1697 PWs) bands (ev): -5.6961 -5.6961 -3.6977 -3.6977 -3.5930 -3.5930 -2.3047 -2.3047 -2.2902 -2.2902 -0.7337 -0.7337 -0.4964 -0.4964 1.8386 1.8386 1.9817 1.9817 2.7686 2.7686 3.8732 3.8732 3.9883 3.9883 4.6851 4.6851 5.2430 5.2430 5.3224 5.3224 6.1677 6.1677 6.3629 6.3629 7.7142 7.7142 8.3688 8.3688 9.4301 9.4301 k = 0.2609-0.1845 0.3195 ( 1697 PWs) bands (ev): -5.6364 -5.6364 -3.7444 -3.7444 -3.6499 -3.6499 -2.3247 -2.3247 -2.3079 -2.3079 -0.8034 -0.8034 -0.4671 -0.4671 1.8744 1.8744 2.1085 2.1085 2.7144 2.7144 3.9909 3.9909 4.0824 4.0824 4.7214 4.7214 5.2628 5.2628 5.4037 5.4037 6.2116 6.2116 6.2975 6.2975 7.6438 7.6438 8.2604 8.2604 9.4475 9.4475 k = 0.2717-0.1921 0.3328 ( 1705 PWs) bands (ev): -5.5745 -5.5745 -3.7896 -3.7896 -3.7046 -3.7046 -2.3450 -2.3450 -2.3267 -2.3267 -0.8795 -0.8795 -0.4333 -0.4333 1.9138 1.9138 2.2342 2.2342 2.6709 2.6709 4.1045 4.1045 4.1804 4.1804 4.7292 4.7292 5.2395 5.2395 5.5214 5.5214 6.2566 6.2566 6.2642 6.2642 7.5698 7.5698 8.1605 8.1605 9.4110 9.4110 k = 0.2826-0.1998 0.3461 ( 1709 PWs) bands (ev): -5.5105 -5.5105 -3.8332 -3.8332 -3.7570 -3.7570 -2.3655 -2.3655 -2.3462 -2.3462 -0.9614 -0.9614 -0.3954 -0.3954 1.9570 1.9570 2.3585 2.3585 2.6377 2.6378 4.2125 4.2125 4.2815 4.2815 4.7063 4.7063 5.2078 5.2078 5.6399 5.6399 6.2654 6.2654 6.3031 6.3031 7.4931 7.4931 8.0717 8.0717 9.3664 9.3664 k = 0.2935-0.2075 0.3594 ( 1709 PWs) bands (ev): -5.4445 -5.4445 -3.8750 -3.8750 -3.8070 -3.8070 -2.3859 -2.3859 -2.3664 -2.3664 -1.0488 -1.0488 -0.3536 -0.3536 2.0038 2.0038 2.4812 2.4812 2.6147 2.6147 4.3136 4.3136 4.3849 4.3849 4.6549 4.6549 5.1707 5.1707 5.7558 5.7558 6.2994 6.2994 6.3504 6.3504 7.4143 7.4143 7.9960 7.9960 9.3257 9.3257 k = 0.3043-0.2152 0.3727 ( 1713 PWs) bands (ev): -5.3766 -5.3766 -3.9151 -3.9151 -3.8547 -3.8547 -2.4062 -2.4062 -2.3868 -2.3868 -1.1409 -1.1409 -0.3082 -0.3082 2.0539 2.0539 2.5937 2.5937 2.6096 2.6096 4.4058 4.4058 4.4893 4.4893 4.5797 4.5797 5.1290 5.1290 5.8677 5.8677 6.3606 6.3606 6.3987 6.3987 7.3344 7.3344 7.9353 7.9353 9.2909 9.2909 k = 0.3152-0.2229 0.3861 ( 1713 PWs) bands (ev): -5.3069 -5.3069 -3.9532 -3.9532 -3.9001 -3.9001 -2.4263 -2.4263 -2.4073 -2.4073 -1.2372 -1.2372 -0.2596 -0.2596 2.1072 2.1072 2.5947 2.5947 2.7230 2.7230 4.4799 4.4799 4.4939 4.4939 4.5944 4.5944 5.0832 5.0832 5.9751 5.9751 6.4384 6.4384 6.4522 6.4522 7.2546 7.2546 7.8918 7.8918 9.2628 9.2628 k = 0.3261-0.2306 0.3994 ( 1713 PWs) bands (ev): -5.2356 -5.2356 -3.9895 -3.9895 -3.9429 -3.9429 -2.4459 -2.4459 -2.4277 -2.4277 -1.3369 -1.3369 -0.2081 -0.2081 2.1634 2.1634 2.5980 2.5980 2.8406 2.8406 4.3815 4.3815 4.5551 4.5551 4.6989 4.6989 5.0342 5.0342 6.0773 6.0773 6.4938 6.4938 6.5442 6.5442 7.1760 7.1760 7.8675 7.8675 9.2415 9.2415 k = 0.3370-0.2383 0.4127 ( 1713 PWs) bands (ev): -5.1630 -5.1630 -4.0239 -4.0239 -3.9833 -3.9833 -2.4648 -2.4648 -2.4477 -2.4477 -1.4392 -1.4392 -0.1542 -0.1542 2.2224 2.2224 2.6085 2.6085 2.9565 2.9565 4.2691 4.2691 4.6070 4.6070 4.8001 4.8001 4.9837 4.9837 6.1739 6.1739 6.5432 6.5432 6.6531 6.6531 7.1002 7.1002 7.8637 7.8637 9.2274 9.2274 k = 0.3478-0.2460 0.4260 ( 1714 PWs) bands (ev): -5.0891 -5.0891 -4.0562 -4.0562 -4.0211 -4.0211 -2.4830 -2.4830 -2.4673 -2.4673 -1.5433 -1.5433 -0.0982 -0.0982 2.2839 2.2839 2.6255 2.6255 3.0705 3.0705 4.1526 4.1526 4.6421 4.6421 4.8799 4.8799 4.9486 4.9486 6.2646 6.2646 6.5920 6.5920 6.7698 6.7698 7.0294 7.0294 7.8813 7.8813 9.2201 9.2201 k = 0.3587-0.2536 0.4393 ( 1714 PWs) bands (ev): -5.0143 -5.0143 -4.0864 -4.0864 -4.0565 -4.0565 -2.5005 -2.5005 -2.4861 -2.4861 -1.6485 -1.6485 -0.0407 -0.0407 2.3476 2.3476 2.6486 2.6486 3.1827 3.1827 4.0347 4.0347 4.6600 4.6600 4.8541 4.8541 5.0113 5.0113 6.3489 6.3489 6.6399 6.6399 6.8902 6.8902 6.9674 6.9674 7.9203 7.9203 9.2195 9.2195 k = 0.3696-0.2613 0.4526 ( 1714 PWs) bands (ev): -4.9389 -4.9389 -4.1146 -4.1146 -4.0892 -4.0892 -2.5170 -2.5170 -2.5040 -2.5040 -1.7539 -1.7539 0.0179 0.0179 2.4132 2.4132 2.6767 2.6767 3.2928 3.2928 3.9173 3.9173 4.6607 4.6607 4.7973 4.7973 5.0949 5.0949 6.4260 6.4260 6.6865 6.6865 6.9095 6.9095 7.0199 7.0199 7.9806 7.9806 9.2251 9.2251 k = 0.3804-0.2690 0.4659 ( 1714 PWs) bands (ev): -4.8632 -4.8632 -4.1406 -4.1406 -4.1195 -4.1195 -2.5325 -2.5325 -2.5210 -2.5210 -1.8586 -1.8586 0.0769 0.0769 2.4802 2.4802 2.7094 2.7094 3.4009 3.4009 3.8023 3.8023 4.6452 4.6452 4.7375 4.7375 5.1705 5.1705 6.4944 6.4944 6.7306 6.7306 6.8725 6.8725 7.1455 7.1455 8.0595 8.0595 9.2363 9.2363 k = 0.3913-0.2767 0.4792 ( 1706 PWs) bands (ev): -4.7876 -4.7876 -4.1645 -4.1645 -4.1471 -4.1471 -2.5470 -2.5470 -2.5368 -2.5368 -1.9618 -1.9618 0.1358 0.1358 2.5481 2.5481 2.7456 2.7456 3.5066 3.5066 3.6910 3.6910 4.6147 4.6147 4.6781 4.6781 5.2323 5.2323 6.5521 6.5521 6.7702 6.7702 6.8561 6.8561 7.2722 7.2722 8.1574 8.1574 9.2529 9.2529 k = 0.4022-0.2844 0.4926 ( 1706 PWs) bands (ev): -4.7131 -4.7131 -4.1862 -4.1862 -4.1721 -4.1721 -2.5604 -2.5604 -2.5513 -2.5513 -2.0625 -2.0625 0.1937 0.1937 2.6162 2.6162 2.7846 2.7846 3.5844 3.5844 3.6098 3.6098 4.5705 4.5705 4.6210 4.6210 5.2773 5.2773 6.5977 6.5977 6.8032 6.8032 6.8657 6.8657 7.3977 7.3977 8.2694 8.2694 9.2737 9.2737 k = 0.4130-0.2921 0.5059 ( 1698 PWs) bands (ev): -4.6402 -4.6402 -4.2056 -4.2056 -4.1945 -4.1945 -2.5726 -2.5726 -2.5645 -2.5645 -2.1595 -2.1595 0.2498 0.2498 2.6840 2.6840 2.8256 2.8256 3.4845 3.4845 3.7097 3.7097 4.5172 4.5172 4.5656 4.5656 5.3036 5.3036 6.6333 6.6333 6.8351 6.8351 6.8943 6.8943 7.5204 7.5204 8.3948 8.3948 9.2965 9.2965 k = 0.4239-0.2998 0.5192 ( 1702 PWs) bands (ev): -4.5699 -4.5699 -4.2229 -4.2229 -4.2144 -4.2144 -2.5836 -2.5836 -2.5763 -2.5763 -2.2518 -2.2518 0.3033 0.3033 2.7500 2.7500 2.8674 2.8674 3.3919 3.3919 3.8059 3.8059 4.4601 4.4601 4.5101 4.5101 5.3107 5.3107 6.6643 6.6643 6.8713 6.8713 6.9287 6.9287 7.6391 7.6391 8.5316 8.5316 9.3167 9.3167 k = 0.4348-0.3074 0.5325 ( 1698 PWs) bands (ev): -4.5034 -4.5034 -4.2379 -4.2379 -4.2315 -4.2315 -2.5932 -2.5932 -2.5866 -2.5866 -2.3378 -2.3378 0.3530 0.3530 2.8131 2.8131 2.9091 2.9091 3.3082 3.3082 3.8971 3.8971 4.4036 4.4036 4.4548 4.4548 5.3014 5.3014 6.6948 6.6948 6.9109 6.9109 6.9626 6.9626 7.7523 7.7523 8.6778 8.6778 9.3193 9.3193 k = 0.4457-0.3151 0.5458 ( 1682 PWs) bands (ev): -4.4421 -4.4421 -4.2505 -4.2505 -4.2461 -4.2461 -2.6015 -2.6015 -2.5953 -2.5953 -2.4159 -2.4159 0.3981 0.3981 2.8715 2.8715 2.9495 2.9495 3.2347 3.2347 3.9820 3.9820 4.3501 4.3501 4.4013 4.4013 5.2793 5.2793 6.7261 6.7261 6.9513 6.9513 6.9940 6.9940 7.8576 7.8576 8.8311 8.8311 9.3043 9.3043 k = 0.4565-0.3228 0.5591 ( 1686 PWs) bands (ev): -4.3878 -4.3878 -4.2610 -4.2610 -4.2579 -4.2579 -2.6084 -2.6084 -2.6024 -2.6024 -2.4841 -2.4841 0.4371 0.4371 2.9223 2.9223 2.9874 2.9874 3.1730 3.1730 4.0583 4.0583 4.3017 4.3017 4.3522 4.3522 5.2490 5.2490 6.7549 6.7549 6.9887 6.9887 7.0206 7.0206 7.9520 7.9520 8.9875 8.9875 9.2864 9.2864 k = 0.4674-0.3305 0.5724 ( 1686 PWs) bands (ev): -4.3425 -4.3425 -4.2692 -4.2692 -4.2671 -4.2671 -2.6139 -2.6139 -2.6080 -2.6080 -2.5403 -2.5403 0.4689 0.4689 2.9625 2.9625 3.0214 3.0214 3.1251 3.1251 4.1225 4.1225 4.2604 4.2604 4.3112 4.3112 5.2163 5.2163 6.7797 6.7797 7.0217 7.0217 7.0420 7.0420 8.0324 8.0324 9.1416 9.1416 9.2725 9.2725 k = 0.4783-0.3382 0.5857 ( 1686 PWs) bands (ev): -4.3082 -4.3082 -4.2751 -4.2751 -4.2736 -4.2736 -2.6181 -2.6181 -2.6120 -2.6120 -2.5823 -2.5823 0.4925 0.4925 2.9888 2.9888 3.0493 3.0493 3.0931 3.0931 4.1700 4.1700 4.2285 4.2285 4.2824 4.2824 5.1868 5.1868 6.7984 6.7984 7.0477 7.0477 7.0576 7.0576 8.0947 8.0947 9.2389 9.2389 9.3101 9.3101 k = 0.4891-0.3459 0.5991 ( 1686 PWs) bands (ev): -4.2868 -4.2868 -4.2787 -4.2787 -4.2773 -4.2773 -2.6213 -2.6213 -2.6143 -2.6143 -2.6077 -2.6077 0.5070 0.5070 3.0003 3.0003 3.0680 3.0680 3.0780 3.0780 4.1951 4.1951 4.2081 4.2081 4.2698 4.2698 5.1662 5.1662 6.8100 6.8100 7.0644 7.0644 7.0671 7.0671 8.1344 8.1344 9.2385 9.2385 9.4097 9.4097 k = 0.5000-0.3536 0.6124 ( 1686 PWs) bands (ev): -4.2808 -4.2808 -4.2787 -4.2787 -4.2785 -4.2785 -2.6236 -2.6236 -2.6152 -2.6152 -2.6151 -2.6151 0.5119 0.5119 3.0025 3.0025 3.0745 3.0745 3.0746 3.0746 4.2011 4.2011 4.2011 4.2011 4.2683 4.2683 5.1588 5.1588 6.8139 6.8139 7.0702 7.0702 7.0703 7.0703 8.1481 8.1481 9.2362 9.2362 9.4342 9.4342 k = 0.5000-0.3536 0.6124 ( 1686 PWs) bands (ev): -4.2808 -4.2808 -4.2787 -4.2787 -4.2785 -4.2785 -2.6236 -2.6236 -2.6152 -2.6152 -2.6151 -2.6151 0.5119 0.5119 3.0025 3.0025 3.0745 3.0745 3.0746 3.0746 4.2011 4.2011 4.2011 4.2011 4.2683 4.2683 5.1588 5.1588 6.8139 6.8139 7.0702 7.0702 7.0703 7.0703 8.1481 8.1481 9.2362 9.2362 9.4342 9.4342 k = 0.4848-0.3428 0.6124 ( 1686 PWs) bands (ev): -4.2832 -4.2832 -4.2816 -4.2816 -4.2779 -4.2779 -2.6207 -2.6207 -2.6126 -2.6126 -2.6103 -2.6103 0.5071 0.5071 3.0008 3.0008 3.0705 3.0705 3.0751 3.0751 4.1987 4.1987 4.2052 4.2052 4.2691 4.2691 5.1661 5.1661 6.8101 6.8101 7.0650 7.0650 7.0668 7.0668 8.1348 8.1348 9.2380 9.2380 9.4172 9.4172 k = 0.4697-0.3321 0.6124 ( 1686 PWs) bands (ev): -4.2919 -4.2919 -4.2904 -4.2904 -4.2744 -4.2744 -2.6166 -2.6166 -2.6006 -2.6006 -2.5959 -2.5959 0.4930 0.4930 2.9937 2.9937 3.0605 3.0605 3.0769 3.0769 4.1904 4.1904 4.2149 4.2149 4.2758 4.2758 5.1865 5.1865 6.7990 6.7990 7.0498 7.0498 7.0564 7.0564 8.0959 8.0959 9.2337 9.2337 9.3692 9.3692 k = 0.4545-0.3214 0.6124 ( 1686 PWs) bands (ev): -4.3062 -4.3062 -4.3046 -4.3046 -4.2684 -4.2684 -2.6131 -2.6131 -2.5780 -2.5780 -2.5723 -2.5723 0.4698 0.4698 2.9755 2.9755 3.0502 3.0502 3.0805 3.0805 4.1744 4.1744 4.2239 4.2239 4.2971 4.2971 5.2168 5.2168 6.7811 6.7811 7.0264 7.0264 7.0393 7.0393 8.0346 8.0346 9.1888 9.1888 9.3159 9.3159 k = 0.4394-0.3107 0.6124 ( 1686 PWs) bands (ev): -4.3255 -4.3255 -4.3237 -4.3237 -4.2599 -4.2599 -2.6089 -2.6089 -2.5465 -2.5465 -2.5400 -2.5400 0.4384 0.4384 2.9418 2.9418 3.0448 3.0448 3.0868 3.0868 4.1517 4.1517 4.2304 4.2304 4.3350 4.3350 5.2520 5.2520 6.7579 6.7579 6.9971 6.9971 7.0156 7.0156 7.9552 7.9552 9.1001 9.1001 9.2494 9.2494 k = 0.4242-0.3000 0.6124 ( 1684 PWs) bands (ev): -4.3491 -4.3491 -4.3471 -4.3471 -4.2490 -4.2490 -2.6037 -2.6037 -2.5073 -2.5073 -2.4996 -2.4996 0.3995 0.3995 2.8941 2.8941 3.0435 3.0435 3.0963 3.0963 4.1244 4.1244 4.2362 4.2362 4.3851 4.3851 5.2871 5.2871 6.7309 6.7309 6.9645 6.9645 6.9855 6.9855 7.8630 7.8630 8.9979 8.9979 9.1766 9.1766 k = 0.4091-0.2893 0.6124 ( 1692 PWs) bands (ev): -4.3765 -4.3765 -4.3741 -4.3741 -4.2357 -4.2357 -2.5977 -2.5977 -2.4612 -2.4612 -2.4521 -2.4521 0.3543 0.3543 2.8356 2.8356 3.0447 3.0447 3.1091 3.1091 4.0942 4.0942 4.2424 4.2424 4.4434 4.4434 5.3168 5.3168 6.7017 6.7017 6.9310 6.9310 6.9494 6.9494 7.7628 7.7628 8.8951 8.8951 9.1046 9.1046 k = 0.3939-0.2786 0.6124 ( 1700 PWs) bands (ev): -4.4068 -4.4068 -4.4040 -4.4040 -4.2200 -4.2200 -2.5909 -2.5909 -2.4091 -2.4091 -2.3982 -2.3982 0.3040 0.3040 2.7689 2.7689 3.0478 3.0478 3.1253 3.1253 4.0619 4.0619 4.2492 4.2492 4.5067 4.5067 5.3368 5.3368 6.6708 6.6708 6.8963 6.8963 6.9111 6.9111 7.6600 7.6600 8.7969 8.7969 9.0360 9.0360 k = 0.3788-0.2678 0.6124 ( 1700 PWs) bands (ev): -4.4394 -4.4394 -4.4362 -4.4362 -4.2019 -4.2019 -2.5834 -2.5834 -2.3518 -2.3518 -2.3389 -2.3389 0.2500 0.2500 2.6959 2.6959 3.0525 3.0525 3.1446 3.1446 4.0274 4.0274 4.2569 4.2569 4.5717 4.5717 5.3442 5.3442 6.6375 6.6375 6.8516 6.8516 6.8849 6.8849 7.5591 7.5591 8.7060 8.7060 8.9704 8.9704 k = 0.3636-0.2571 0.6124 ( 1702 PWs) bands (ev): -4.4736 -4.4736 -4.4699 -4.4699 -4.1815 -4.1815 -2.5755 -2.5755 -2.2900 -2.2900 -2.2751 -2.2751 0.1935 0.1935 2.6184 2.6184 3.0589 3.0589 3.1671 3.1671 3.9901 3.9901 4.2650 4.2650 4.6353 4.6353 5.3379 5.3379 6.5986 6.5986 6.7974 6.7974 6.8738 6.8738 7.4646 7.4646 8.6247 8.6247 8.9076 8.9076 k = 0.3485-0.2464 0.6124 ( 1710 PWs) bands (ev): -4.5088 -4.5088 -4.5048 -4.5048 -4.1587 -4.1587 -2.5673 -2.5673 -2.2245 -2.2245 -2.2078 -2.2078 0.1358 0.1358 2.5378 2.5378 3.0670 3.0670 3.1923 3.1923 3.9490 3.9490 4.2736 4.2736 4.6937 4.6937 5.3188 5.3188 6.5515 6.5515 6.7366 6.7366 6.8757 6.8757 7.3802 7.3802 8.5548 8.5548 8.8473 8.8473 k = 0.3333-0.2357 0.6124 ( 1702 PWs) bands (ev): -4.5446 -4.5446 -4.5402 -4.5402 -4.1334 -4.1334 -2.5590 -2.5590 -2.1559 -2.1559 -2.1378 -2.1378 0.0787 0.0787 2.4556 2.4556 3.0768 3.0768 3.2204 3.2204 3.9029 3.9029 4.2827 4.2827 4.7435 4.7435 5.2900 5.2900 6.4971 6.4971 6.6719 6.6719 6.8882 6.8882 7.3092 7.3092 8.4990 8.4990 8.7896 8.7896 k = 0.3182-0.2250 0.6124 ( 1706 PWs) bands (ev): -4.5806 -4.5806 -4.5759 -4.5759 -4.1060 -4.1060 -2.5512 -2.5512 -2.0852 -2.0852 -2.0662 -2.0662 0.0235 0.0235 2.3729 2.3729 3.0879 3.0879 3.2510 3.2510 3.8505 3.8505 4.2917 4.2917 4.7804 4.7804 5.2542 5.2542 6.4359 6.4359 6.6043 6.6043 6.9060 6.9060 7.2531 7.2531 8.4586 8.4586 8.7337 8.7337 k = 0.3030-0.2143 0.6124 ( 1698 PWs) bands (ev): -4.6163 -4.6163 -4.6114 -4.6114 -4.0762 -4.0762 -2.5440 -2.5440 -2.0128 -2.0128 -1.9938 -1.9938 -0.0281 -0.0281 2.2908 2.2908 3.1004 3.1004 3.2843 3.2843 3.7907 3.7907 4.3008 4.3008 4.8015 4.8015 5.2156 5.2156 6.3699 6.3699 6.5360 6.5360 6.9244 6.9244 7.2139 7.2139 8.4349 8.4349 8.6810 8.6810 k = 0.2879-0.2036 0.6124 ( 1702 PWs) bands (ev): -4.6514 -4.6514 -4.6465 -4.6465 -4.0443 -4.0443 -2.5378 -2.5378 -1.9397 -1.9397 -1.9218 -1.9218 -0.0746 -0.0746 2.2103 2.2103 3.1137 3.1137 3.3198 3.3198 3.7226 3.7226 4.3093 4.3093 4.8041 4.8041 5.1771 5.1771 6.2999 6.2999 6.4688 6.4688 6.9389 6.9389 7.1917 7.1917 8.4272 8.4272 8.6307 8.6307 k = 0.2727-0.1928 0.6124 ( 1714 PWs) bands (ev): -4.6858 -4.6858 -4.6807 -4.6807 -4.0101 -4.0101 -2.5333 -2.5333 -1.8667 -1.8667 -1.8511 -1.8511 -0.1141 -0.1141 2.1323 2.1323 3.1274 3.1274 3.3575 3.3575 3.6458 3.6458 4.3171 4.3171 4.7872 4.7872 5.1411 5.1411 6.2264 6.2264 6.4043 6.4043 6.9473 6.9473 7.1859 7.1859 8.4353 8.4354 8.5837 8.5837 k = 0.2576-0.1821 0.6124 ( 1704 PWs) bands (ev): -4.7191 -4.7191 -4.7140 -4.7140 -3.9736 -3.9736 -2.5307 -2.5307 -1.7945 -1.7945 -1.7824 -1.7824 -0.1448 -0.1448 2.0576 2.0576 3.1411 3.1411 3.3972 3.3972 3.5607 3.5607 4.3241 4.3241 4.7516 4.7516 5.1098 5.1098 6.1497 6.1497 6.3437 6.3437 6.9491 6.9491 7.1957 7.1957 8.4561 8.4561 8.5420 8.5420 k = 0.2424-0.1714 0.6124 ( 1704 PWs) bands (ev): -4.7512 -4.7512 -4.7461 -4.7461 -3.9351 -3.9351 -2.5308 -2.5308 -1.7261 -1.7261 -1.7152 -1.7152 -0.1648 -0.1648 1.9871 1.9871 3.1538 3.1538 3.4331 3.4331 3.4730 3.4730 4.3297 4.3297 4.6996 4.6996 5.0843 5.0843 6.0697 6.0697 6.2863 6.2863 6.9446 6.9446 7.2181 7.2181 8.4748 8.4748 8.5161 8.5161 k = 0.2273-0.1607 0.6124 ( 1704 PWs) bands (ev): -4.7819 -4.7819 -4.7770 -4.7770 -3.8944 -3.8944 -2.5340 -2.5340 -1.6649 -1.6649 -1.6479 -1.6479 -0.1725 -0.1725 1.9213 1.9213 3.1648 3.1648 3.3616 3.3616 3.4873 3.4873 4.3335 4.3335 4.6351 4.6351 5.0649 5.0649 5.9870 5.9870 6.2314 6.2314 6.9350 6.9350 7.2497 7.2497 8.4564 8.4564 8.5381 8.5381 k = 0.2121-0.1500 0.6124 ( 1714 PWs) bands (ev): -4.8111 -4.8111 -4.8063 -4.8063 -3.8518 -3.8518 -2.5410 -2.5410 -1.6110 -1.6110 -1.5817 -1.5817 -0.1666 -0.1666 1.8608 1.8608 3.1724 3.1724 3.2552 3.2552 3.5319 3.5319 4.3352 4.3352 4.5623 4.5623 5.0518 5.0518 5.9020 5.9020 6.1776 6.1776 6.9224 6.9224 7.2858 7.2858 8.4308 8.4308 8.5752 8.5752 k = 0.1970-0.1393 0.6124 ( 1714 PWs) bands (ev): -4.8386 -4.8386 -4.8340 -4.8340 -3.8071 -3.8071 -2.5522 -2.5522 -1.5637 -1.5637 -1.5185 -1.5185 -0.1462 -0.1462 1.8060 1.8060 3.1416 3.1416 3.1773 3.1773 3.5785 3.5785 4.3342 4.3342 4.4868 4.4868 5.0444 5.0444 5.8160 5.8160 6.1247 6.1247 6.9087 6.9087 7.3212 7.3212 8.4118 8.4118 8.6114 8.6114 k = 0.1818-0.1286 0.6124 ( 1718 PWs) bands (ev): -4.8644 -4.8644 -4.8600 -4.8600 -3.7606 -3.7606 -2.5682 -2.5682 -1.5226 -1.5226 -1.4594 -1.4594 -0.1110 -0.1110 1.7572 1.7572 3.0272 3.0272 3.1732 3.1732 3.6260 3.6260 4.3292 4.3292 4.4146 4.4146 5.0418 5.0418 5.7298 5.7298 6.0718 6.0718 6.8955 6.8955 7.3507 7.3507 8.4017 8.4017 8.6417 8.6417 k = 0.1667-0.1179 0.6124 ( 1708 PWs) bands (ev): -4.8883 -4.8883 -4.8842 -4.8842 -3.7121 -3.7121 -2.5891 -2.5891 -1.4868 -1.4868 -1.4052 -1.4052 -0.0614 -0.0614 1.7144 1.7144 2.9110 2.9110 3.1610 3.1610 3.6739 3.6739 4.3146 4.3146 4.3566 4.3566 5.0431 5.0431 5.6448 5.6448 6.0192 6.0192 6.8842 6.8842 7.3705 7.3705 8.4011 8.4011 8.6639 8.6639 k = 0.1515-0.1071 0.6124 ( 1708 PWs) bands (ev): -4.9104 -4.9104 -4.9065 -4.9065 -3.6620 -3.6620 -2.6152 -2.6152 -1.4555 -1.4555 -1.3568 -1.3568 0.0013 0.0013 1.6768 1.6768 2.7957 2.7957 3.1377 3.1377 3.7210 3.7210 4.2782 4.2782 4.3293 4.3293 5.0463 5.0463 5.5625 5.5625 5.9664 5.9664 6.8760 6.8760 7.3778 7.3778 8.4089 8.4089 8.6762 8.6762 k = 0.1364-0.0964 0.6124 ( 1710 PWs) bands (ev): -4.9305 -4.9305 -4.9269 -4.9269 -3.6101 -3.6101 -2.6465 -2.6465 -1.4274 -1.4274 -1.3147 -1.3147 0.0758 0.0758 1.6433 1.6433 2.6844 2.6844 3.1016 3.1016 3.7664 3.7664 4.2430 4.2430 4.3143 4.3143 5.0487 5.0487 5.4856 5.4856 5.9136 5.9136 6.8717 6.8717 7.3721 7.3721 8.4227 8.4227 8.6791 8.6791 k = 0.1212-0.0857 0.6124 ( 1710 PWs) bands (ev): -4.9486 -4.9486 -4.9453 -4.9453 -3.5568 -3.5568 -2.6827 -2.6827 -1.4016 -1.4016 -1.2794 -1.2794 0.1606 0.1606 1.6114 1.6114 2.5804 2.5804 3.0522 3.0522 3.8091 3.8091 4.2243 4.2243 4.2989 4.2989 5.0461 5.0461 5.4183 5.4183 5.8610 5.8610 6.8718 6.8718 7.3550 7.3550 8.4396 8.4396 8.6740 8.6740 k = 0.1061-0.0750 0.6124 ( 1710 PWs) bands (ev): -4.9646 -4.9646 -4.9617 -4.9617 -3.5021 -3.5021 -2.7236 -2.7236 -1.3772 -1.3772 -1.2511 -1.2511 0.2540 0.2540 1.5777 1.5777 2.4881 2.4881 2.9905 2.9905 3.8484 3.8484 4.2237 4.2237 4.2824 4.2824 5.0318 5.0318 5.3671 5.3671 5.8087 5.8087 6.8768 6.8768 7.3284 7.3284 8.4569 8.4569 8.6629 8.6629 k = 0.0909-0.0643 0.6124 ( 1706 PWs) bands (ev): -4.9785 -4.9785 -4.9760 -4.9760 -3.4461 -3.4461 -2.7685 -2.7685 -1.3536 -1.3536 -1.2299 -1.2299 0.3547 0.3547 1.5377 1.5377 2.4128 2.4128 2.9185 2.9185 3.8846 3.8846 4.2338 4.2338 4.2710 4.2710 4.9996 4.9996 5.3384 5.3384 5.7571 5.7571 6.8868 6.8868 7.2947 7.2947 8.4729 8.4729 8.6484 8.6484 k = 0.0758-0.0536 0.6124 ( 1706 PWs) bands (ev): -4.9903 -4.9903 -4.9881 -4.9881 -3.3890 -3.3890 -2.8171 -2.8171 -1.3306 -1.3306 -1.2156 -1.2156 0.4610 0.4610 1.4864 1.4864 2.3596 2.3596 2.8395 2.8395 3.9184 3.9184 4.2253 4.2253 4.2912 4.2912 4.9489 4.9489 5.3325 5.3325 5.7063 5.7063 6.9021 6.9021 7.2561 7.2561 8.4874 8.4874 8.6315 8.6315 k = 0.0606-0.0429 0.6124 ( 1700 PWs) bands (ev): -5.0000 -5.0000 -4.9982 -4.9982 -3.3309 -3.3309 -2.8687 -2.8687 -1.3082 -1.3082 -1.2080 -1.2080 0.5718 0.5718 1.4205 1.4205 2.3319 2.3319 2.7566 2.7566 3.9511 3.9511 4.2021 4.2021 4.3359 4.3359 4.8854 4.8854 5.3440 5.3440 5.6564 5.6564 6.9224 6.9224 7.2145 7.2145 8.5005 8.5005 8.6141 8.6141 k = 0.0455-0.0321 0.6124 ( 1698 PWs) bands (ev): -5.0074 -5.0074 -5.0061 -5.0061 -3.2723 -3.2723 -2.9229 -2.9229 -1.2866 -1.2866 -1.2065 -1.2065 0.6856 0.6856 1.3395 1.3395 2.3300 2.3300 2.6730 2.6730 3.9836 3.9836 4.1747 4.1747 4.3914 4.3914 4.8147 4.8147 5.3673 5.3673 5.6079 5.6079 6.9474 6.9474 7.1717 7.1717 8.5127 8.5127 8.5967 8.5967 k = 0.0303-0.0214 0.6124 ( 1702 PWs) bands (ev): -5.0127 -5.0127 -5.0118 -5.0118 -3.2132 -3.2132 -2.9790 -2.9790 -1.2664 -1.2664 -1.2105 -1.2105 0.8011 0.8011 1.2454 1.2454 2.3513 2.3513 2.5917 2.5917 4.0162 4.0162 4.1450 4.1450 4.4541 4.4541 4.7408 4.7408 5.3978 5.3978 5.5609 5.5609 6.9769 6.9769 7.1287 7.1287 8.5247 8.5247 8.5801 8.5801 k = 0.0152-0.0107 0.6124 ( 1694 PWs) bands (ev): -5.0157 -5.0157 -5.0153 -5.0153 -3.1540 -3.1540 -3.0364 -3.0364 -1.2479 -1.2479 -1.2192 -1.2192 0.9168 0.9168 1.1415 1.1415 2.3921 2.3921 2.5158 2.5158 4.0491 4.0491 4.1138 4.1138 4.5218 4.5218 4.6663 4.6663 5.4337 5.4337 5.5159 5.5159 7.0104 7.0104 7.0870 7.0870 8.5372 8.5372 8.5647 8.5647 k = 0.0000 0.0000 0.6124 ( 1694 PWs) bands (ev): -5.0166 -5.0166 -5.0166 -5.0166 -3.0949 -3.0949 -3.0949 -3.0949 -1.2320 -1.2320 -1.2319 -1.2319 1.0310 1.0310 1.0310 1.0310 2.4482 2.4482 2.4482 2.4482 4.0817 4.0817 4.0817 4.0817 4.5929 4.5929 4.5929 4.5929 5.4733 5.4733 5.4733 5.4733 7.0473 7.0473 7.0473 7.0473 8.5503 8.5503 8.5504 8.5504 k = 0.0000 0.0000 0.6124 ( 1694 PWs) bands (ev): -5.0166 -5.0166 -5.0166 -5.0166 -3.0949 -3.0949 -3.0949 -3.0949 -1.2320 -1.2320 -1.2319 -1.2319 1.0310 1.0310 1.0310 1.0310 2.4482 2.4482 2.4482 2.4482 4.0817 4.0817 4.0817 4.0817 4.5929 4.5929 4.5929 4.5929 5.4733 5.4733 5.4733 5.4733 7.0473 7.0473 7.0473 7.0473 8.5503 8.5503 8.5504 8.5504 k = 0.0000 0.0000 0.5938 ( 1694 PWs) bands (ev): -5.0956 -5.0956 -4.9356 -4.9356 -3.1006 -3.1006 -3.0871 -3.0871 -1.2617 -1.2617 -1.2019 -1.2019 0.9913 0.9913 1.0662 1.0662 2.3842 2.3842 2.5150 2.5150 4.0388 4.0388 4.0937 4.0937 4.5699 4.5699 4.6426 4.6426 5.4142 5.4142 5.5276 5.5276 7.0264 7.0264 7.0596 7.0596 8.4893 8.4893 8.6312 8.6312 k = 0.0000 0.0000 0.5753 ( 1696 PWs) bands (ev): -5.1727 -5.1727 -4.8528 -4.8528 -3.1042 -3.1042 -3.0772 -3.0772 -1.2913 -1.2913 -1.1716 -1.1716 0.9479 0.9479 1.0960 1.0960 2.3234 2.3234 2.5846 2.5846 3.9729 3.9729 4.0756 4.0756 4.5730 4.5730 4.7099 4.7099 5.3512 5.3512 5.5765 5.5765 7.0035 7.0035 7.0576 7.0576 8.4532 8.4532 8.7258 8.7258 k = 0.0000 0.0000 0.5567 ( 1696 PWs) bands (ev): -5.2476 -5.2476 -4.7682 -4.7682 -3.1057 -3.1057 -3.0652 -3.0652 -1.3208 -1.3208 -1.1410 -1.1410 0.9018 0.9018 1.1194 1.1194 2.2657 2.2657 2.6567 2.6567 3.8922 3.8922 4.0382 4.0382 4.5915 4.5915 4.7843 4.7843 5.2863 5.2863 5.6196 5.6196 6.9845 6.9845 7.0389 7.0389 8.4454 8.4454 8.8280 8.8280 k = 0.0000 0.0000 0.5381 ( 1694 PWs) bands (ev): -5.3204 -5.3204 -4.6817 -4.6817 -3.1050 -3.1050 -3.0511 -3.0511 -1.3502 -1.3502 -1.1100 -1.1100 0.8534 0.8534 1.1354 1.1354 2.2114 2.2114 2.7313 2.7313 3.8025 3.8025 3.9938 3.9938 4.6129 4.6129 4.8544 4.8544 5.2236 5.2236 5.6567 5.6567 6.9720 6.9720 7.0080 7.0080 8.4651 8.4651 8.9329 8.9329 k = 0.0000 0.0000 0.5196 ( 1690 PWs) bands (ev): -5.3911 -5.3911 -4.5938 -4.5938 -3.1022 -3.1022 -3.0349 -3.0349 -1.3796 -1.3796 -1.0787 -1.0787 0.8034 0.8034 1.1432 1.1432 2.1605 2.1605 2.8077 2.8077 3.7073 3.7073 3.9510 3.9510 4.6289 4.6289 4.9039 4.9039 5.1732 5.1732 5.6873 5.6873 6.9461 6.9461 6.9946 6.9946 8.5081 8.5081 9.0342 9.0342 k = 0.0000 0.0000 0.5010 ( 1690 PWs) bands (ev): -5.4596 -5.4596 -4.5043 -4.5043 -3.0973 -3.0973 -3.0168 -3.0168 -1.4091 -1.4091 -1.0469 -1.0469 0.7521 0.7521 1.1419 1.1419 2.1132 2.1132 2.8857 2.8857 3.6089 3.6089 3.9147 3.9147 4.6351 4.6351 4.9081 4.9081 5.1535 5.1535 5.7112 5.7112 6.9018 6.9018 7.0153 7.0153 8.5680 8.5680 9.1264 9.1264 k = 0.0000 0.0000 0.4825 ( 1689 PWs) bands (ev): -5.5258 -5.5258 -4.4134 -4.4134 -3.0902 -3.0902 -2.9967 -2.9967 -1.4387 -1.4387 -1.0147 -1.0147 0.7002 0.7002 1.1310 1.1310 2.0695 2.0695 2.9650 2.9650 3.5091 3.5091 3.8881 3.8881 4.6299 4.6299 4.8626 4.8626 5.1627 5.1627 5.7283 5.7283 6.8631 6.8631 7.0576 7.0576 8.6376 8.6376 9.2060 9.2060 k = 0.0000 0.0000 0.4639 ( 1687 PWs) bands (ev): -5.5897 -5.5897 -4.3213 -4.3213 -3.0810 -3.0810 -2.9746 -2.9746 -1.4686 -1.4686 -0.9821 -0.9821 0.6479 0.6479 1.1102 1.1102 2.0294 2.0294 3.0447 3.0447 3.4091 3.4091 3.8726 3.8726 4.6135 4.6135 4.7906 4.7906 5.1719 5.1719 5.7390 5.7390 6.8417 6.8417 7.1194 7.1194 8.7105 8.7105 9.2784 9.2784 k = 0.0000 0.0000 0.4454 ( 1683 PWs) bands (ev): -5.6513 -5.6513 -4.2282 -4.2282 -3.0696 -3.0696 -2.9506 -2.9506 -1.4987 -1.4987 -0.9490 -0.9490 0.5955 0.5955 1.0796 1.0796 1.9931 1.9931 3.1242 3.1242 3.3101 3.3101 3.8690 3.8690 4.5872 4.5872 4.7072 4.7072 5.1615 5.1615 5.7436 5.7436 6.8455 6.8455 7.1992 7.1992 8.7815 8.7815 9.3449 9.3449 k = 0.0000 0.0000 0.4268 ( 1687 PWs) bands (ev): -5.7106 -5.7106 -4.1342 -4.1342 -3.0559 -3.0559 -2.9247 -2.9247 -1.5292 -1.5292 -0.9155 -0.9155 0.5431 0.5431 1.0396 1.0396 1.9606 1.9606 3.1931 3.1931 3.2217 3.2217 3.8771 3.8771 4.5529 4.5529 4.6192 4.6192 5.1244 5.1244 5.7431 5.7431 6.8778 6.8778 7.2947 7.2947 8.8473 8.8473 9.4011 9.4011 k = 0.0000 0.0000 0.4082 ( 1703 PWs) bands (ev): -5.7675 -5.7675 -4.0396 -4.0396 -3.0402 -3.0402 -2.8971 -2.8971 -1.5603 -1.5603 -0.8818 -0.8818 0.4911 0.4911 0.9908 0.9908 1.9318 1.9318 3.1133 3.1133 3.2813 3.2813 3.8962 3.8962 4.5060 4.5060 4.5367 4.5367 5.0606 5.0606 5.7385 5.7385 6.9371 6.9371 7.4037 7.4037 8.9054 8.9054 9.4461 9.4461 k = 0.0000 0.0000 0.3897 ( 1699 PWs) bands (ev): -5.8220 -5.8220 -3.9445 -3.9445 -3.0220 -3.0220 -2.8677 -2.8677 -1.5916 -1.5916 -0.8476 -0.8476 0.4396 0.4396 0.9343 0.9343 1.9070 1.9070 3.0202 3.0202 3.3523 3.3523 3.9257 3.9257 4.4240 4.4240 4.4887 4.4887 4.9738 4.9738 5.7311 5.7311 7.0201 7.0201 7.5246 7.5246 8.9561 8.9561 9.4800 9.4800 k = 0.0000 0.0000 0.3711 ( 1695 PWs) bands (ev): -5.8741 -5.8741 -3.8494 -3.8494 -3.0016 -3.0016 -2.8367 -2.8367 -1.6234 -1.6234 -0.8132 -0.8132 0.3886 0.3886 0.8711 0.8711 1.8860 1.8860 2.9295 2.9295 3.4161 3.4161 3.9639 3.9639 4.3308 4.3308 4.4563 4.4563 4.8692 4.8692 5.7216 5.7216 7.1206 7.1206 7.6542 7.6542 8.9985 8.9985 9.5005 9.5005 k = 0.0000 0.0000 0.3526 ( 1693 PWs) bands (ev): -5.9237 -5.9237 -3.7545 -3.7545 -2.9786 -2.9786 -2.8041 -2.8041 -1.6558 -1.6558 -0.7787 -0.7787 0.3384 0.3384 0.8023 0.8023 1.8688 1.8688 2.8419 2.8419 3.4686 3.4686 4.0088 4.0088 4.2372 4.2372 4.4358 4.4358 4.7519 4.7519 5.7109 5.7109 7.2332 7.2332 7.7909 7.7909 9.0338 9.0338 9.5058 9.5058 k = 0.0000 0.0000 0.3340 ( 1691 PWs) bands (ev): -5.9709 -5.9709 -3.6603 -3.6603 -2.9531 -2.9531 -2.7700 -2.7700 -1.6886 -1.6886 -0.7441 -0.7441 0.2889 0.2889 0.7290 0.7290 1.8555 1.8555 2.7579 2.7579 3.5054 3.5054 4.0536 4.0536 4.1511 4.1511 4.4310 4.4310 4.6265 4.6265 5.6991 5.6991 7.3525 7.3525 7.9324 7.9324 9.0639 9.0639 9.4947 9.4947 k = 0.0000 0.0000 0.3155 ( 1689 PWs) bands (ev): -6.0157 -6.0157 -3.5674 -3.5674 -2.9248 -2.9248 -2.7347 -2.7347 -1.7220 -1.7220 -0.7096 -0.7096 0.2402 0.2402 0.6523 0.6523 1.8459 1.8459 2.6775 2.6775 3.5230 3.5230 4.0284 4.0284 4.1426 4.1426 4.4416 4.4416 4.4997 4.4997 5.6869 5.6869 7.4740 7.4740 8.0768 8.0768 9.0927 9.0927 9.4672 9.4672 k = 0.0000 0.0000 0.2969 ( 1689 PWs) bands (ev): -6.0579 -6.0579 -3.4762 -3.4762 -2.8936 -2.8936 -2.6981 -2.6981 -1.7559 -1.7559 -0.6752 -0.6752 0.1924 0.1924 0.5734 0.5734 1.8401 1.8401 2.6013 2.6013 3.5205 3.5205 3.9417 3.9417 4.2039 4.2039 4.3568 4.3568 4.4859 4.4859 5.6744 5.6744 7.5936 7.5936 8.2217 8.2217 9.1229 9.1229 9.4241 9.4241 k = 0.0000 0.0000 0.2784 ( 1699 PWs) bands (ev): -6.0977 -6.0977 -3.3877 -3.3877 -2.8591 -2.8591 -2.6607 -2.6607 -1.7903 -1.7903 -0.6412 -0.6412 0.1453 0.1453 0.4930 0.4930 1.8378 1.8378 2.5292 2.5292 3.4999 3.4999 3.8508 3.8508 4.2230 4.2230 4.2788 4.2788 4.5366 4.5366 5.6622 5.6622 7.7071 7.7071 8.3638 8.3638 9.1589 9.1589 9.3668 9.3668 k = 0.0000 0.0000 0.2598 ( 1699 PWs) bands (ev): -6.1349 -6.1349 -3.3025 -3.3025 -2.8210 -2.8210 -2.6224 -2.6224 -1.8252 -1.8252 -0.6077 -0.6077 0.0993 0.0993 0.4123 0.4123 1.8390 1.8390 2.4616 2.4616 3.4659 3.4659 3.7609 3.7609 4.0909 4.0909 4.3597 4.3597 4.6016 4.6016 5.6507 5.6507 7.8109 7.8109 8.4988 8.4988 9.2018 9.2018 9.3005 9.3005 k = 0.0000 0.0000 0.2412 ( 1699 PWs) bands (ev): -6.1696 -6.1696 -3.2216 -3.2216 -2.7789 -2.7789 -2.5836 -2.5836 -1.8605 -1.8605 -0.5749 -0.5749 0.0543 0.0543 0.3320 0.3320 1.8436 1.8436 2.3987 2.3987 3.4225 3.4225 3.6729 3.6729 3.9608 3.9608 4.4463 4.4463 4.6760 4.6760 5.6404 5.6404 7.9020 7.9020 8.6192 8.6192 9.1989 9.1989 9.2827 9.2827 k = 0.0000 0.0000 0.2227 ( 1699 PWs) bands (ev): -6.2018 -6.2018 -3.1457 -3.1457 -2.7326 -2.7326 -2.5445 -2.5445 -1.8961 -1.8961 -0.5430 -0.5430 0.0105 0.0105 0.2529 0.2529 1.8512 1.8512 2.3405 2.3405 3.3735 3.3735 3.5874 3.5874 3.8347 3.8347 4.5367 4.5367 4.7562 4.7562 5.6316 5.6316 7.9785 7.9785 8.7133 8.7133 9.1163 9.1163 9.3514 9.3514 k = 0.0000 0.0000 0.2041 ( 1687 PWs) bands (ev): -6.2314 -6.2314 -3.0756 -3.0756 -2.6822 -2.6822 -2.5055 -2.5055 -1.9318 -1.9318 -0.5122 -0.5122 -0.0322 -0.0322 0.1760 0.1760 1.8618 1.8618 2.2872 2.2872 3.3220 3.3220 3.5050 3.5050 3.7137 3.7137 4.6292 4.6292 4.8394 4.8394 5.6249 5.6249 8.0401 8.0401 8.7657 8.7657 9.0227 9.0227 9.4410 9.4410 k = 0.0000 0.0000 0.1856 ( 1687 PWs) bands (ev): -6.2585 -6.2585 -3.0116 -3.0116 -2.6283 -2.6283 -2.4670 -2.4670 -1.9677 -1.9677 -0.4828 -0.4828 -0.0735 -0.0735 0.1017 0.1017 1.8750 1.8750 2.2388 2.2388 3.2698 3.2698 3.4260 3.4260 3.5989 3.5989 4.7223 4.7223 4.9227 4.9227 5.6210 5.6210 8.0874 8.0874 8.7657 8.7657 8.9248 8.9248 9.5435 9.5435 k = 0.0000 0.0000 0.1670 ( 1691 PWs) bands (ev): -6.2831 -6.2831 -2.9536 -2.9536 -2.5718 -2.5718 -2.4294 -2.4294 -2.0034 -2.0034 -0.4551 -0.4551 -0.1132 -0.1132 0.0309 0.0309 1.8904 1.8904 2.1954 2.1954 3.2187 3.2187 3.3510 3.3510 3.4910 3.4910 4.8146 4.8146 5.0035 5.0035 5.6205 5.6205 8.1218 8.1218 8.7204 8.7204 8.8254 8.8254 9.6567 9.6567 k = 0.0000 0.0000 0.1485 ( 1685 PWs) bands (ev): -6.3050 -6.3050 -2.9011 -2.9011 -2.5144 -2.5144 -2.3931 -2.3931 -2.0387 -2.0387 -0.4293 -0.4293 -0.1510 -0.1510 -0.0355 -0.0355 1.9077 1.9077 2.1570 2.1570 3.1699 3.1699 3.2807 3.2807 3.3915 3.3915 4.9047 4.9047 5.0794 5.0794 5.6249 5.6249 8.1469 8.1469 8.6479 8.6479 8.7265 8.7265 9.7785 9.7785 k = 0.0000 0.0000 0.1299 ( 1685 PWs) bands (ev): -6.3244 -6.3244 -2.8536 -2.8536 -2.4578 -2.4578 -2.3589 -2.3589 -2.0732 -2.0732 -0.4058 -0.4058 -0.1866 -0.1866 -0.0967 -0.0967 1.9262 1.9262 2.1235 2.1235 3.1241 3.1241 3.2157 3.2157 3.3011 3.3011 4.9910 4.9910 5.1476 5.1476 5.6350 5.6350 8.1641 8.1641 8.5639 8.5639 8.6295 8.6295 9.9045 9.9045 k = 0.0000 0.0000 0.1113 ( 1689 PWs) bands (ev): -6.3412 -6.3412 -2.8108 -2.8108 -2.4039 -2.4039 -2.3272 -2.3272 -2.1065 -2.1065 -0.3850 -0.3850 -0.2195 -0.2195 -0.1519 -0.1519 1.9452 1.9452 2.0950 2.0950 3.0818 3.0818 3.1571 3.1571 3.2207 3.2207 5.0718 5.0718 5.2054 5.2054 5.6516 5.6516 8.1751 8.1751 8.4789 8.4789 8.5369 8.5369 10.0300 10.0300 k = 0.0000 0.0000 0.0928 ( 1693 PWs) bands (ev): -6.3555 -6.3555 -2.7725 -2.7725 -2.3547 -2.3547 -2.2987 -2.2987 -2.1379 -2.1379 -0.3670 -0.3670 -0.2490 -0.2490 -0.2003 -0.2003 1.9639 1.9639 2.0712 2.0712 3.0431 3.0431 3.1060 3.1060 3.1515 3.1515 5.1452 5.1452 5.2512 5.2512 5.6743 5.6743 8.1812 8.1812 8.3992 8.3992 8.4516 8.4516 10.1509 10.1509 k = 0.0000 0.0000 0.0742 ( 1701 PWs) bands (ev): -6.3671 -6.3671 -2.7389 -2.7389 -2.3120 -2.3120 -2.2741 -2.2741 -2.1664 -2.1664 -0.3524 -0.3524 -0.2745 -0.2745 -0.2407 -0.2407 1.9815 1.9815 2.0521 2.0521 3.0081 3.0081 3.0639 3.0639 3.0942 3.0942 5.2092 5.2092 5.2850 5.2850 5.7010 5.7010 8.1821 8.1821 8.3298 8.3298 8.3763 8.3763 10.2612 10.2612 k = 0.0000 0.0000 0.0557 ( 1711 PWs) bands (ev): -6.3762 -6.3762 -2.7107 -2.7107 -2.2774 -2.2774 -2.2538 -2.2538 -2.1910 -2.1910 -0.3421 -0.3421 -0.2947 -0.2947 -0.2723 -0.2723 1.9968 1.9968 2.0374 2.0374 2.9773 2.9773 3.0318 3.0318 3.0496 3.0496 5.2616 5.2616 5.3081 5.3081 5.7281 5.7281 8.1771 8.1771 8.2762 8.2762 8.3130 8.3130 10.3551 10.3551 k = 0.0000 0.0000 0.0371 ( 1721 PWs) bands (ev): -6.3827 -6.3827 -2.6891 -2.6891 -2.2530 -2.2530 -2.2380 -2.2380 -2.2098 -2.2098 -0.3379 -0.3379 -0.3074 -0.3074 -0.2945 -0.2945 2.0087 2.0087 2.0271 2.0271 2.9527 2.9527 3.0096 3.0096 3.0178 3.0178 5.3007 5.3007 5.3227 5.3227 5.7512 5.7512 8.1642 8.1642 8.2444 8.2444 8.2663 8.2663 10.4250 10.4250 k = 0.0000 0.0000 0.0186 ( 1721 PWs) bands (ev): -6.3866 -6.3866 -2.6753 -2.6753 -2.2408 -2.2408 -2.2269 -2.2269 -2.2205 -2.2205 -0.3399 -0.3399 -0.3113 -0.3113 -0.3074 -0.3074 2.0164 2.0164 2.0210 2.0210 2.9367 2.9367 2.9967 2.9967 2.9988 2.9988 5.3250 5.3250 5.3307 5.3307 5.7668 5.7668 8.1500 8.1500 8.2314 8.2314 8.2378 8.2378 10.4662 10.4662 k = 0.0000 0.0000 0.0000 ( 1721 PWs) bands (ev): -6.3879 -6.3879 -2.6705 -2.6705 -2.2386 -2.2386 -2.2228 -2.2228 -2.2227 -2.2227 -0.3418 -0.3418 -0.3116 -0.3116 -0.3116 -0.3116 2.0190 2.0190 2.0190 2.0190 2.9312 2.9312 2.9924 2.9924 2.9925 2.9925 5.3332 5.3332 5.3332 5.3332 5.7723 5.7723 8.1439 8.1439 8.2281 8.2281 8.2281 8.2281 10.4794 10.4794 k = 0.0000 0.0000 0.0000 ( 1721 PWs) bands (ev): -6.3879 -6.3879 -2.6705 -2.6705 -2.2386 -2.2386 -2.2228 -2.2228 -2.2227 -2.2227 -0.3418 -0.3418 -0.3116 -0.3116 -0.3116 -0.3116 2.0190 2.0190 2.0190 2.0190 2.9312 2.9312 2.9924 2.9924 2.9925 2.9925 5.3332 5.3332 5.3332 5.3332 5.7723 5.7723 8.1439 8.1439 8.2281 8.2281 8.2281 8.2281 10.4794 10.4794 k = 0.0063 0.0088 0.0153 ( 1721 PWs) bands (ev): -6.3866 -6.3866 -2.6754 -2.6754 -2.2409 -2.2409 -2.2273 -2.2273 -2.2201 -2.2201 -0.3397 -0.3397 -0.3109 -0.3109 -0.3079 -0.3079 2.0185 2.0185 2.0188 2.0188 2.9369 2.9369 2.9978 2.9978 2.9979 2.9979 5.3276 5.3276 5.3278 5.3278 5.7666 5.7666 8.1504 8.1504 8.2344 8.2344 8.2347 8.2347 10.4663 10.4663 k = 0.0125 0.0177 0.0306 ( 1721 PWs) bands (ev): -6.3826 -6.3826 -2.6894 -2.6894 -2.2525 -2.2525 -2.2409 -2.2409 -2.2079 -2.2079 -0.3357 -0.3357 -0.3066 -0.3066 -0.2970 -0.2970 2.0173 2.0173 2.0184 2.0184 2.9539 2.9539 3.0138 3.0138 3.0139 3.0139 5.3112 5.3112 5.3118 5.3118 5.7499 5.7499 8.1694 8.1694 8.2531 8.2531 8.2544 8.2544 10.4277 10.4277 k = 0.0187 0.0265 0.0459 ( 1715 PWs) bands (ev): -6.3760 -6.3760 -2.7112 -2.7112 -2.2738 -2.2738 -2.2631 -2.2631 -2.1866 -2.1866 -0.3342 -0.3342 -0.2945 -0.2945 -0.2792 -0.2792 2.0155 2.0155 2.0179 2.0179 2.9818 2.9818 3.0401 3.0401 3.0404 3.0404 5.2843 5.2843 5.2858 5.2858 5.7229 5.7229 8.2003 8.2003 8.2833 8.2833 8.2864 8.2864 10.3665 10.3665 k = 0.0250 0.0354 0.0612 ( 1697 PWs) bands (ev): -6.3667 -6.3667 -2.7393 -2.7393 -2.3035 -2.3035 -2.2934 -2.2934 -2.1585 -2.1585 -0.3364 -0.3364 -0.2734 -0.2734 -0.2551 -0.2551 2.0137 2.0137 2.0176 2.0176 3.0201 3.0201 3.0762 3.0762 3.0771 3.0771 5.2483 5.2483 5.2508 5.2508 5.6865 5.6865 8.2428 8.2428 8.3252 8.3252 8.3307 8.3307 10.2867 10.2867 k = 0.0312 0.0442 0.0765 ( 1691 PWs) bands (ev): -6.3548 -6.3548 -2.7721 -2.7721 -2.3406 -2.3406 -2.3310 -2.3310 -2.1254 -2.1254 -0.3410 -0.3410 -0.2456 -0.2456 -0.2255 -0.2255 2.0123 2.0123 2.0180 2.0180 3.0681 3.0681 3.1215 3.1215 3.1232 3.1232 5.2037 5.2037 5.2074 5.2074 5.6419 5.6419 8.2931 8.2931 8.3748 8.3748 8.3837 8.3837 10.1921 10.1921 k = 0.0375 0.0530 0.0919 ( 1694 PWs) bands (ev): -6.3402 -6.3402 -2.8088 -2.8088 -2.3842 -2.3842 -2.3751 -2.3751 -2.0884 -2.0884 -0.3465 -0.3465 -0.2124 -0.2124 -0.1910 -0.1910 2.0117 2.0117 2.0195 2.0195 3.1251 3.1251 3.1753 3.1753 3.1782 3.1782 5.1516 5.1516 5.1569 5.1569 5.5907 5.5907 8.3487 8.3487 8.4294 8.4294 8.4441 8.4441 10.0859 10.0859 k = 0.0437 0.0619 0.1072 ( 1682 PWs) bands (ev): -6.3231 -6.3231 -2.8483 -2.8483 -2.4334 -2.4334 -2.4248 -2.4248 -2.0482 -2.0482 -0.3524 -0.3524 -0.1749 -0.1749 -0.1524 -0.1524 2.0126 2.0126 2.0224 2.0224 3.1903 3.1903 3.2372 3.2372 3.2414 3.2414 5.0938 5.0938 5.1007 5.1007 5.5342 5.5342 8.4079 8.4079 8.4873 8.4873 8.5115 8.5115 9.9710 9.9710 k = 0.0500 0.0707 0.1225 ( 1688 PWs) bands (ev): -6.3033 -6.3033 -2.8903 -2.8903 -2.4875 -2.4875 -2.4794 -2.4794 -2.0053 -2.0053 -0.3583 -0.3583 -0.1341 -0.1341 -0.1106 -0.1106 2.0153 2.0153 2.0271 2.0271 3.2627 3.2627 3.3060 3.3060 3.3118 3.3118 5.0311 5.0311 5.0398 5.0398 5.4736 5.4736 8.4651 8.4651 8.5432 8.5432 8.5818 8.5818 9.8444 9.8444 k = 0.0563 0.0795 0.1378 ( 1685 PWs) bands (ev): -6.2808 -6.2808 -2.9343 -2.9343 -2.5455 -2.5455 -2.5380 -2.5380 -1.9601 -1.9601 -0.3632 -0.3632 -0.0905 -0.0905 -0.0661 -0.0661 2.0201 2.0201 2.0339 2.0339 3.3416 3.3416 3.3812 3.3812 3.3889 3.3889 4.9649 4.9649 4.9755 4.9755 5.4107 5.4107 8.5151 8.5151 8.5918 8.5918 8.6542 8.6542 9.7059 9.7059 k = 0.0625 0.0884 0.1531 ( 1685 PWs) bands (ev): -6.2558 -6.2558 -2.9799 -2.9799 -2.6069 -2.6069 -2.5999 -2.5999 -1.9128 -1.9128 -0.3671 -0.3671 -0.0449 -0.0449 -0.0196 -0.0196 2.0273 2.0273 2.0431 2.0431 3.4259 3.4259 3.4617 3.4617 3.4714 3.4714 4.8963 4.8963 4.9090 4.9090 5.3464 5.3464 8.5503 8.5503 8.6258 8.6258 8.7265 8.7265 9.5596 9.5596 k = 0.0688 0.0972 0.1684 ( 1697 PWs) bands (ev): -6.2281 -6.2281 -3.0271 -3.0271 -2.6710 -2.6710 -2.6645 -2.6645 -1.8635 -1.8635 -0.3695 -0.3695 0.0022 0.0022 0.0283 0.0283 2.0371 2.0371 2.0547 2.0547 3.5143 3.5143 3.5466 3.5466 3.5582 3.5582 4.8265 4.8265 4.8415 4.8415 5.2823 5.2823 8.5617 8.5617 8.6362 8.6362 8.7950 8.7950 9.4102 9.4102 k = 0.0750 0.1061 0.1837 ( 1697 PWs) bands (ev): -6.1978 -6.1978 -3.0754 -3.0754 -2.7372 -2.7372 -2.7311 -2.7311 -1.8122 -1.8122 -0.3701 -0.3701 0.0505 0.0505 0.0773 0.0773 2.0498 2.0498 2.0691 2.0691 3.6057 3.6057 3.6347 3.6347 3.6481 3.6481 4.7569 4.7569 4.7744 4.7744 5.2196 5.2196 8.5422 8.5422 8.6159 8.6159 8.8520 8.8520 9.2680 9.2680 k = 0.0813 0.1149 0.1990 ( 1697 PWs) bands (ev): -6.1650 -6.1650 -3.1248 -3.1248 -2.8050 -2.8050 -2.7994 -2.7994 -1.7591 -1.7591 -0.3686 -0.3686 0.0992 0.0992 0.1267 0.1267 2.0654 2.0654 2.0863 2.0863 3.6979 3.6979 3.7241 3.7241 3.7395 3.7395 4.6889 4.6889 4.7093 4.7093 5.1600 5.1600 8.4906 8.4906 8.5634 8.5634 8.8701 8.8701 9.1606 9.1606 k = 0.0875 0.1237 0.2143 ( 1694 PWs) bands (ev): -6.1295 -6.1295 -3.1751 -3.1751 -2.8739 -2.8739 -2.8687 -2.8687 -1.7040 -1.7040 -0.3649 -0.3649 0.1482 0.1482 0.1762 0.1762 2.0840 2.0840 2.1064 2.1064 3.7886 3.7886 3.8126 3.8126 3.8303 3.8303 4.6247 4.6247 4.6484 4.6484 5.1052 5.1052 8.4116 8.4116 8.4833 8.4833 8.8012 8.8012 9.1367 9.1367 k = 0.0938 0.1326 0.2296 ( 1694 PWs) bands (ev): -6.0914 -6.0914 -3.2262 -3.2262 -2.9436 -2.9436 -2.9388 -2.9388 -1.6471 -1.6471 -0.3586 -0.3586 0.1970 0.1970 0.2255 0.2255 2.1056 2.1056 2.1295 2.1295 3.8741 3.8741 3.8965 3.8965 3.9174 3.9174 4.5674 4.5674 4.5950 4.5950 5.0576 5.0576 8.3127 8.3127 8.3834 8.3834 8.6698 8.6698 9.1714 9.1714 k = 0.1000 0.1414 0.2449 ( 1700 PWs) bands (ev): -6.0508 -6.0508 -3.2779 -3.2779 -3.0138 -3.0138 -3.0093 -3.0093 -1.5883 -1.5883 -0.3498 -0.3498 0.2453 0.2453 0.2742 0.2742 2.1303 2.1303 2.1556 2.1556 3.9498 3.9498 3.9697 3.9697 3.9955 3.9955 4.5228 4.5228 4.5542 4.5542 5.0196 5.0196 8.2016 8.2016 8.2714 8.2714 8.5203 8.5203 9.2209 9.2209 k = 0.1062 0.1503 0.2603 ( 1694 PWs) bands (ev): -6.0076 -6.0076 -3.3301 -3.3301 -3.0839 -3.0839 -3.0798 -3.0798 -1.5276 -1.5276 -0.3382 -0.3382 0.2929 0.2929 0.3221 0.3221 2.1581 2.1581 2.1848 2.1848 4.0096 4.0096 4.0237 4.0237 4.0566 4.0566 4.5003 4.5003 4.5342 4.5342 4.9945 4.9945 8.0849 8.0849 8.1540 8.1540 8.3686 8.3686 9.2708 9.2708 k = 0.1125 0.1591 0.2756 ( 1694 PWs) bands (ev): -5.9618 -5.9618 -3.3826 -3.3826 -3.1540 -3.1540 -3.1502 -3.1502 -1.4650 -1.4650 -0.3238 -0.3238 0.3395 0.3395 0.3688 0.3688 2.1891 2.1891 2.2169 2.2169 4.0441 4.0441 4.0496 4.0496 4.0946 4.0946 4.5101 4.5101 4.5425 4.5425 4.9846 4.9846 7.9673 7.9673 8.0359 8.0359 8.2204 8.2204 9.3160 9.3160 k = 0.1187 0.1679 0.2909 ( 1694 PWs) bands (ev): -5.9135 -5.9135 -3.4352 -3.4352 -3.2236 -3.2236 -3.2202 -3.2202 -1.4004 -1.4004 -0.3067 -0.3067 0.3846 0.3846 0.4141 0.4141 2.2232 2.2232 2.2522 2.2522 4.0443 4.0443 4.0462 4.0462 4.1140 4.1140 4.5524 4.5524 4.5791 4.5791 4.9905 4.9905 7.8532 7.8532 7.9216 7.9216 8.0796 8.0796 9.3546 9.3546 k = 0.1250 0.1768 0.3062 ( 1688 PWs) bands (ev): -5.8627 -5.8627 -3.4878 -3.4878 -3.2927 -3.2927 -3.2894 -3.2894 -1.3339 -1.3339 -0.2868 -0.2868 0.4282 0.4282 0.4576 0.4576 2.2604 2.2604 2.2904 2.2904 4.0177 4.0177 4.0213 4.0213 4.1185 4.1185 4.6145 4.6145 4.6344 4.6344 5.0101 5.0101 7.7460 7.7460 7.8146 7.8146 7.9502 7.9502 9.3856 9.3856 k = 0.1313 0.1856 0.3215 ( 1694 PWs) bands (ev): -5.8094 -5.8094 -3.5404 -3.5404 -3.3609 -3.3609 -3.3579 -3.3579 -1.2655 -1.2655 -0.2643 -0.2643 0.4697 0.4697 0.4989 0.4989 2.3006 2.3006 2.3316 2.3316 3.9773 3.9773 3.9844 3.9844 4.1081 4.1081 4.6829 4.6829 4.6965 4.6965 5.0375 5.0375 7.6495 7.6495 7.7182 7.7182 7.8348 7.8348 9.4084 9.4084 k = 0.1375 0.1945 0.3368 ( 1706 PWs) bands (ev): -5.7536 -5.7536 -3.5927 -3.5927 -3.4282 -3.4282 -3.4254 -3.4254 -1.1951 -1.1951 -0.2391 -0.2391 0.5087 0.5087 0.5377 0.5377 2.3438 2.3438 2.3758 2.3758 3.9314 3.9314 3.9420 3.9420 4.0856 4.0856 4.7480 4.7480 4.7564 4.7564 5.0658 5.0658 7.5675 7.5675 7.6365 7.6365 7.7384 7.7384 9.4231 9.4231 k = 0.1437 0.2033 0.3521 ( 1700 PWs) bands (ev): -5.6953 -5.6953 -3.6445 -3.6445 -3.4943 -3.4943 -3.4918 -3.4918 -1.1227 -1.1227 -0.2114 -0.2114 0.5452 0.5452 0.5738 0.5738 2.3900 2.3900 2.4230 2.4230 3.8844 3.8844 3.8982 3.8982 4.0545 4.0545 4.8035 4.8035 4.8077 4.8077 5.0874 5.0874 7.5039 7.5039 7.5731 7.5731 7.6652 7.6652 9.4302 9.4302 k = 0.1500 0.2121 0.3674 ( 1691 PWs) bands (ev): -5.6346 -5.6346 -3.6958 -3.6958 -3.5592 -3.5592 -3.5568 -3.5568 -1.0482 -1.0482 -0.1812 -0.1812 0.5786 0.5786 0.6067 0.6067 2.4394 2.4394 2.4732 2.4732 3.8387 3.8387 3.8555 3.8555 4.0177 4.0177 4.8444 4.8444 4.8456 4.8456 5.0955 5.0955 7.4619 7.4619 7.5310 7.5310 7.6185 7.6185 9.4301 9.4301 k = 0.1562 0.2210 0.3827 ( 1685 PWs) bands (ev): -5.5713 -5.5713 -3.7464 -3.7464 -3.6227 -3.6227 -3.6205 -3.6205 -0.9717 -0.9717 -0.1488 -0.1488 0.6085 0.6085 0.6359 0.6359 2.4916 2.4916 2.5263 2.5263 3.7957 3.7957 3.8151 3.8151 3.9775 3.9775 4.8663 4.8663 4.8673 4.8673 5.0855 5.0855 7.4444 7.4444 7.5130 7.5130 7.6009 7.6009 9.4235 9.4235 k = 0.1625 0.2298 0.3980 ( 1685 PWs) bands (ev): -5.5058 -5.5058 -3.7962 -3.7962 -3.6847 -3.6847 -3.6826 -3.6826 -0.8933 -0.8933 -0.1144 -0.1144 0.6344 0.6344 0.6611 0.6611 2.5467 2.5467 2.5821 2.5821 3.7562 3.7562 3.7783 3.7783 3.9357 3.9357 4.8680 4.8680 4.8700 4.8700 5.0541 5.0541 7.4526 7.4526 7.5203 7.5203 7.6132 7.6132 9.4108 9.4108 k = 0.1688 0.2386 0.4134 ( 1685 PWs) bands (ev): -5.4378 -5.4378 -3.8451 -3.8451 -3.7451 -3.7451 -3.7432 -3.7432 -0.8129 -0.8129 -0.0781 -0.0781 0.6559 0.6559 0.6817 0.6817 2.6047 2.6047 2.6409 2.6409 3.7211 3.7211 3.7457 3.7457 3.8935 3.8935 4.8501 4.8501 4.8524 4.8524 5.0016 5.0016 7.4868 7.4868 7.5530 7.5530 7.6544 7.6544 9.3929 9.3929 k = 0.1750 0.2475 0.4287 ( 1685 PWs) bands (ev): -5.3675 -5.3675 -3.8930 -3.8930 -3.8039 -3.8039 -3.8021 -3.8021 -0.7305 -0.7305 -0.0403 -0.0403 0.6726 0.6726 0.6974 0.6974 2.6655 2.6655 2.7024 2.7024 3.6910 3.6910 3.7180 3.7180 3.8519 3.8519 4.8138 4.8138 4.8155 4.8155 4.9297 4.9297 7.5454 7.5454 7.6098 7.6098 7.7218 7.7218 9.3705 9.3705 k = 0.1812 0.2563 0.4440 ( 1691 PWs) bands (ev): -5.2949 -5.2949 -3.9398 -3.9398 -3.8609 -3.8609 -3.8593 -3.8593 -0.6461 -0.6461 -0.0012 -0.0012 0.6840 0.6840 0.7078 0.7078 2.7290 2.7290 2.7666 2.7666 3.6662 3.6662 3.6955 3.6955 3.8117 3.8117 4.7612 4.7612 4.7617 4.7617 4.8408 4.8408 7.6255 7.6255 7.6880 7.6880 7.8114 7.8114 9.3440 9.3440 k = 0.1875 0.2652 0.4593 ( 1703 PWs) bands (ev): -5.2201 -5.2201 -3.9854 -3.9854 -3.9161 -3.9161 -3.9146 -3.9146 -0.5599 -0.5599 0.0390 0.0390 0.6897 0.6897 0.7125 0.7125 2.7953 2.7953 2.8334 2.8334 3.6472 3.6472 3.6788 3.6788 3.7732 3.7732 4.6939 4.6939 4.6949 4.6949 4.7393 4.7393 7.7237 7.7237 7.7844 7.7844 7.9186 7.9186 9.3141 9.3141 k = 0.1938 0.2740 0.4746 ( 1700 PWs) bands (ev): -5.1430 -5.1430 -4.0296 -4.0296 -3.9695 -3.9695 -3.9680 -3.9680 -0.4717 -0.4717 0.0799 0.0799 0.6894 0.6894 0.7111 0.7111 2.8643 2.8643 2.9028 2.9028 3.6342 3.6342 3.6682 3.6682 3.7373 3.7373 4.6152 4.6152 4.6182 4.6182 4.6283 4.6283 7.8363 7.8363 7.8954 7.8954 8.0392 8.0392 9.2821 9.2821 k = 0.2000 0.2828 0.4899 ( 1700 PWs) bands (ev): -5.0637 -5.0637 -4.0725 -4.0725 -4.0209 -4.0209 -4.0195 -4.0195 -0.3816 -0.3816 0.1211 0.1211 0.6829 0.6829 0.7034 0.7034 2.9359 2.9359 2.9747 2.9747 3.6273 3.6273 3.6637 3.6637 3.7042 3.7042 4.5098 4.5098 4.5292 4.5292 4.5338 4.5338 7.9592 7.9592 8.0173 8.0173 8.1684 8.1684 9.2480 9.2480 k = 0.2062 0.2917 0.5052 ( 1700 PWs) bands (ev): -4.9822 -4.9822 -4.1138 -4.1138 -4.0703 -4.0703 -4.0690 -4.0690 -0.2897 -0.2897 0.1622 0.1622 0.6697 0.6697 0.6891 0.6891 3.0099 3.0099 3.0490 3.0490 3.6259 3.6259 3.6654 3.6654 3.6750 3.6750 4.3879 4.3879 4.4372 4.4372 4.4441 4.4441 8.0886 8.0886 8.1460 8.1460 8.3014 8.3014 9.2119 9.2119 k = 0.2125 0.3005 0.5205 ( 1703 PWs) bands (ev): -4.8986 -4.8986 -4.1538 -4.1538 -4.1178 -4.1178 -4.1166 -4.1166 -0.1961 -0.1961 0.2026 0.2026 0.6499 0.6499 0.6682 0.6682 3.0864 3.0864 3.1253 3.1253 3.6269 3.6269 3.6531 3.6531 3.6732 3.6732 4.2640 4.2640 4.3420 4.3420 4.3516 4.3516 8.2203 8.2203 8.2778 8.2778 8.4331 8.4331 9.1742 9.1742 k = 0.2188 0.3094 0.5358 ( 1703 PWs) bands (ev): -4.8130 -4.8130 -4.1920 -4.1920 -4.1631 -4.1631 -4.1620 -4.1620 -0.1008 -0.1008 0.2419 0.2419 0.6234 0.6234 0.6405 0.6405 3.1650 3.1650 3.2035 3.2035 3.6162 3.6162 3.6527 3.6527 3.6870 3.6870 4.1402 4.1402 4.2455 4.2455 4.2584 4.2584 8.3497 8.3497 8.4080 8.4080 8.5573 8.5573 9.1346 9.1346 k = 0.2250 0.3182 0.5511 ( 1697 PWs) bands (ev): -4.7255 -4.7255 -4.2286 -4.2286 -4.2063 -4.2063 -4.2052 -4.2052 -0.0039 -0.0039 0.2794 0.2794 0.5901 0.5901 0.6062 0.6062 3.2457 3.2457 3.2830 3.2830 3.5991 3.5991 3.6685 3.6685 3.7066 3.7066 4.0185 4.0185 4.1493 4.1493 4.1664 4.1664 8.4722 8.4722 8.5323 8.5323 8.6671 8.6671 9.0927 9.0927 k = 0.2313 0.3270 0.5664 ( 1697 PWs) bands (ev): -4.6360 -4.6360 -4.2635 -4.2635 -4.2474 -4.2474 -4.2464 -4.2464 0.0945 0.0945 0.3145 0.3145 0.5502 0.5502 0.5653 0.5653 3.3278 3.3278 3.3628 3.3628 3.5843 3.5843 3.6907 3.6907 3.7310 3.7310 3.9011 3.9011 4.0549 4.0549 4.0780 4.0780 8.5821 8.5821 8.6452 8.6452 8.7552 8.7552 9.0469 9.0469 k = 0.2375 0.3359 0.5818 ( 1703 PWs) bands (ev): -4.5448 -4.5448 -4.2966 -4.2966 -4.2863 -4.2863 -4.2853 -4.2853 0.1942 0.1942 0.3464 0.3464 0.5039 0.5039 0.5178 0.5178 3.4105 3.4105 3.4409 3.4409 3.5734 3.5734 3.7114 3.7114 3.7592 3.7592 3.7957 3.7957 3.9639 3.9639 3.9971 3.9971 8.6736 8.6736 8.7418 8.7418 8.8168 8.8168 8.9949 8.9949 k = 0.2437 0.3447 0.5971 ( 1709 PWs) bands (ev): -4.4518 -4.4518 -4.3280 -4.3280 -4.3230 -4.3230 -4.3221 -4.3221 0.2948 0.2948 0.3743 0.3743 0.4520 0.4520 0.4643 0.4643 3.4918 3.4918 3.5125 3.5125 3.5669 3.5669 3.6613 3.6613 3.7724 3.7724 3.7876 3.7876 3.8790 3.8790 3.9322 3.9322 8.7399 8.7399 8.8181 8.8181 8.8529 8.8529 8.9355 8.9355 k = 0.2500 0.3536 0.6124 ( 1724 PWs) bands (ev): -4.3588 -4.3588 -4.3569 -4.3569 -4.3568 -4.3568 -4.3567 -4.3567 0.3783 0.3783 0.4048 0.4048 0.4049 0.4049 0.4049 0.4049 3.5642 3.5642 3.5643 3.5643 3.5644 3.5644 3.5649 3.5649 3.8080 3.8080 3.8080 3.8080 3.8081 3.8081 3.9050 3.9050 8.7677 8.7677 8.8718 8.8718 8.8719 8.8719 8.8719 8.8719 k = 0.2500 0.3536 0.6124 ( 1724 PWs) bands (ev): -4.3588 -4.3588 -4.3569 -4.3569 -4.3568 -4.3568 -4.3567 -4.3567 0.3783 0.3783 0.4048 0.4048 0.4049 0.4049 0.4049 0.4049 3.5642 3.5642 3.5643 3.5643 3.5644 3.5644 3.5649 3.5649 3.8080 3.8080 3.8080 3.8080 3.8081 3.8081 3.9050 3.9050 8.7677 8.7677 8.8718 8.8718 8.8719 8.8719 8.8719 8.8719 k = 0.2562 0.3359 0.6124 ( 1709 PWs) bands (ev): -4.3902 -4.3902 -4.3891 -4.3891 -4.3847 -4.3847 -4.2611 -4.2611 0.3258 0.3258 0.3400 0.3400 0.4167 0.4167 0.5027 0.5027 3.4715 3.4715 3.5650 3.5650 3.5728 3.5728 3.6026 3.6026 3.7789 3.7789 3.8324 3.8324 3.8537 3.8537 3.9273 3.9273 8.7298 8.7298 8.8316 8.8316 8.8843 8.8843 8.9038 8.9038 k = 0.2625 0.3182 0.6124 ( 1709 PWs) bands (ev): -4.4202 -4.4202 -4.4192 -4.4192 -4.4104 -4.4104 -4.1636 -4.1636 0.2571 0.2571 0.2699 0.2699 0.4282 0.4282 0.6064 0.6064 3.3864 3.3864 3.5371 3.5371 3.5503 3.5503 3.5940 3.5940 3.8197 3.8197 3.8837 3.8837 3.9071 3.9071 3.9760 3.9760 8.6393 8.6393 8.8085 8.8085 8.8877 8.8877 8.9145 8.9145 k = 0.2687 0.3005 0.6124 ( 1703 PWs) bands (ev): -4.4479 -4.4479 -4.4469 -4.4469 -4.4341 -4.4341 -4.0649 -4.0649 0.1831 0.1831 0.1951 0.1951 0.4331 0.4331 0.7109 0.7109 3.3110 3.3110 3.4818 3.4818 3.4963 3.4963 3.6019 3.6019 3.8884 3.8884 3.9475 3.9475 3.9708 3.9708 4.0412 4.0412 8.5299 8.5299 8.7836 8.7836 8.8792 8.8792 8.9073 8.9073 k = 0.2750 0.2828 0.6124 ( 1703 PWs) bands (ev): -4.4735 -4.4735 -4.4725 -4.4725 -4.4558 -4.4558 -3.9652 -3.9652 0.1046 0.1046 0.1160 0.1160 0.4306 0.4306 0.8157 0.8157 3.2460 3.2460 3.4211 3.4211 3.4323 3.4323 3.6215 3.6215 3.9569 3.9569 4.0107 4.0107 4.0478 4.0478 4.1207 4.1207 8.4107 8.4107 8.7550 8.7550 8.8583 8.8583 8.8849 8.8849 k = 0.2812 0.2652 0.6124 ( 1691 PWs) bands (ev): -4.4967 -4.4967 -4.4957 -4.4957 -4.4756 -4.4756 -3.8645 -3.8645 0.0220 0.0220 0.0329 0.0329 0.4205 0.4205 0.9206 0.9206 3.1924 3.1924 3.3608 3.3608 3.3689 3.3689 3.6484 3.6484 4.0203 4.0203 4.0711 4.0711 4.1367 4.1367 4.2110 4.2110 8.2859 8.2859 8.7244 8.7244 8.8271 8.8271 8.8508 8.8508 k = 0.2875 0.2475 0.6124 ( 1691 PWs) bands (ev): -4.5177 -4.5177 -4.5167 -4.5167 -4.4934 -4.4934 -3.7632 -3.7632 -0.0642 -0.0642 -0.0538 -0.0538 0.4026 0.4026 1.0251 1.0251 3.1502 3.1502 3.3029 3.3029 3.3085 3.3085 3.6817 3.6817 4.0805 4.0805 4.1296 4.1296 4.2328 4.2328 4.3079 4.3079 8.1576 8.1576 8.6921 8.6921 8.7865 8.7865 8.8064 8.8064 k = 0.2938 0.2298 0.6124 ( 1685 PWs) bands (ev): -4.5364 -4.5364 -4.5354 -4.5354 -4.5092 -4.5092 -3.6614 -3.6614 -0.1535 -0.1535 -0.1435 -0.1435 0.3772 0.3772 1.1289 1.1289 3.1199 3.1199 3.2483 3.2483 3.2520 3.2520 3.7216 3.7216 4.1393 4.1393 4.1870 4.1870 4.3331 4.3331 4.4092 4.4092 8.0280 8.0280 8.6583 8.6583 8.7393 8.7393 8.7552 8.7552 k = 0.3000 0.2121 0.6124 ( 1679 PWs) bands (ev): -4.5529 -4.5529 -4.5519 -4.5519 -4.5230 -4.5230 -3.5595 -3.5595 -0.2454 -0.2454 -0.2358 -0.2358 0.3448 0.3448 1.2316 1.2316 3.1014 3.1014 3.1976 3.1976 3.1999 3.1999 3.7679 3.7679 4.1970 4.1970 4.2433 4.2433 4.4363 4.4363 4.5135 4.5135 7.8983 7.8983 8.6228 8.6228 8.6880 8.6880 8.6992 8.6992 k = 0.3063 0.1945 0.6124 ( 1685 PWs) bands (ev): -4.5671 -4.5671 -4.5661 -4.5661 -4.5348 -4.5348 -3.4580 -3.4580 -0.3398 -0.3398 -0.3304 -0.3304 0.3061 0.3061 1.3325 1.3325 3.0937 3.0937 3.1508 3.1508 3.1528 3.1528 3.8203 3.8203 4.2534 4.2534 4.2981 4.2981 4.5412 4.5412 4.6199 4.6199 7.7696 7.7696 8.5846 8.5846 8.6354 8.6354 8.6405 8.6405 k = 0.3125 0.1768 0.6124 ( 1686 PWs) bands (ev): -4.5790 -4.5790 -4.5780 -4.5780 -4.5446 -4.5446 -3.3570 -3.3570 -0.4359 -0.4359 -0.4269 -0.4269 0.2621 0.2621 1.4315 1.4315 3.0904 3.0904 3.1082 3.1082 3.1172 3.1172 3.8788 3.8788 4.3082 4.3082 4.3512 4.3512 4.6476 4.6476 4.7280 4.7280 7.6429 7.6429 8.5419 8.5419 8.5815 8.5815 8.5856 8.5856 k = 0.3187 0.1591 0.6124 ( 1689 PWs) bands (ev): -4.5887 -4.5887 -4.5877 -4.5877 -4.5524 -4.5524 -3.2570 -3.2570 -0.5336 -0.5336 -0.5248 -0.5248 0.2139 0.2139 1.5279 1.5279 3.0625 3.0625 3.0697 3.0697 3.1216 3.1216 3.9428 3.9428 4.3608 4.3608 4.4017 4.4017 4.7551 4.7551 4.8373 4.8373 7.5192 7.5192 8.4939 8.4939 8.5237 8.5237 8.5407 8.5407 k = 0.3250 0.1414 0.6124 ( 1695 PWs) bands (ev): -4.5962 -4.5962 -4.5952 -4.5952 -4.5583 -4.5583 -3.1587 -3.1587 -0.6324 -0.6324 -0.6238 -0.6238 0.1630 0.1630 1.6213 1.6213 3.0283 3.0283 3.0352 3.0352 3.1468 3.1468 4.0121 4.0121 4.4107 4.4107 4.4492 4.4492 4.8631 4.8631 4.9475 4.9475 7.3991 7.3991 8.4437 8.4437 8.4689 8.4689 8.4991 8.4991 k = 0.3312 0.1237 0.6124 ( 1695 PWs) bands (ev): -4.6015 -4.6015 -4.6004 -4.6004 -4.5622 -4.5622 -3.0626 -3.0626 -0.7319 -0.7319 -0.7236 -0.7236 0.1106 0.1106 1.7113 1.7113 2.9972 2.9972 3.0048 3.0048 3.1833 3.1833 4.0861 4.0861 4.4574 4.4574 4.4930 4.4930 4.9716 4.9716 5.0584 5.0584 7.2839 7.2839 8.3951 8.3951 8.4187 8.4187 8.4580 8.4580 k = 0.3375 0.1061 0.6124 ( 1695 PWs) bands (ev): -4.6046 -4.6046 -4.6035 -4.6035 -4.5642 -4.5642 -2.9693 -2.9693 -0.8318 -0.8318 -0.8238 -0.8238 0.0583 0.0583 1.7976 1.7976 2.9696 2.9696 2.9783 2.9783 3.2295 3.2295 4.1641 4.1641 4.5003 4.5003 4.5325 4.5325 5.0802 5.0802 5.1696 5.1696 7.1741 7.1741 8.3506 8.3506 8.3742 8.3742 8.4157 8.4157 k = 0.3438 0.0884 0.6124 ( 1707 PWs) bands (ev): -4.6056 -4.6056 -4.6045 -4.6045 -4.5643 -4.5643 -2.8797 -2.8797 -0.9320 -0.9320 -0.9241 -0.9241 0.0074 0.0074 1.8800 1.8800 2.9456 2.9456 2.9554 2.9554 3.2844 3.2844 4.2451 4.2451 4.5388 4.5388 4.5671 4.5671 5.1885 5.1885 5.2807 5.2807 7.0708 7.0708 8.3114 8.3114 8.3366 8.3366 8.3711 8.3711 k = 0.3500 0.0707 0.6124 ( 1698 PWs) bands (ev): -4.6044 -4.6044 -4.6033 -4.6033 -4.5625 -4.5625 -2.7946 -2.7946 -1.0318 -1.0318 -1.0241 -1.0241 -0.0403 -0.0403 1.9586 1.9586 2.9254 2.9254 2.9363 2.9363 3.3470 3.3470 4.3283 4.3283 4.5728 4.5728 4.5964 4.5964 5.2964 5.2964 5.3917 5.3917 6.9751 6.9751 8.2781 8.2781 8.3070 8.3070 8.3250 8.3250 k = 0.3563 0.0530 0.6124 ( 1698 PWs) bands (ev): -4.6013 -4.6013 -4.6001 -4.6001 -4.5590 -4.5590 -2.7150 -2.7150 -1.1311 -1.1311 -1.1237 -1.1237 -0.0836 -0.0836 2.0334 2.0334 2.9086 2.9086 2.9206 2.9206 3.4161 3.4161 4.4119 4.4119 4.6024 4.6024 4.6196 4.6196 5.4033 5.4033 5.5019 5.5019 6.8883 6.8883 8.2457 8.2457 8.2810 8.2810 8.2860 8.2860 k = 0.3625 0.0354 0.6124 ( 1692 PWs) bands (ev): -4.5961 -4.5961 -4.5949 -4.5949 -4.5536 -4.5536 -2.6419 -2.6419 -1.2297 -1.2297 -1.2224 -1.2224 -0.1208 -0.1208 2.1047 2.1047 2.8951 2.8951 2.9083 2.9083 3.4905 3.4905 4.4930 4.4930 4.6291 4.6291 4.6368 4.6368 5.5091 5.5091 5.6114 5.6114 6.8118 6.8118 8.1984 8.1984 8.2553 8.2553 8.2743 8.2743 k = 0.3688 0.0177 0.6124 ( 1695 PWs) bands (ev): -4.5889 -4.5889 -4.5877 -4.5877 -4.5466 -4.5466 -2.5763 -2.5763 -1.3273 -1.3273 -1.3201 -1.3201 -0.1507 -0.1507 2.1727 2.1727 2.8848 2.8848 2.8992 2.8992 3.5683 3.5683 4.5636 4.5636 4.6475 4.6475 4.6593 4.6593 5.6132 5.6132 5.7193 5.7193 6.7470 6.7470 8.1359 8.1359 8.2474 8.2474 8.2720 8.2720 k = 0.3750-0.0000 0.6124 ( 1701 PWs) bands (ev): -4.5800 -4.5800 -4.5787 -4.5787 -4.5380 -4.5380 -2.5193 -2.5193 -1.4235 -1.4235 -1.4166 -1.4166 -0.1720 -0.1720 2.2380 2.2380 2.8775 2.8775 2.8932 2.8932 3.6479 3.6479 4.6066 4.6066 4.6517 4.6517 4.7090 4.7090 5.7154 5.7154 5.8256 5.8256 6.6957 6.6957 8.0642 8.0642 8.2509 8.2509 8.2793 8.2793 k = 0.3812-0.0177 0.6124 ( 1701 PWs) bands (ev): -4.5692 -4.5692 -4.5679 -4.5679 -4.5279 -4.5279 -2.4716 -2.4716 -1.5182 -1.5182 -1.5114 -1.5114 -0.1836 -0.1836 2.3008 2.3008 2.8731 2.8731 2.8901 2.8901 3.7276 3.7276 4.6217 4.6217 4.6497 4.6497 4.7775 4.7775 5.8152 5.8152 5.9299 5.9299 6.6596 6.6596 7.9844 7.9844 8.2649 8.2649 8.2965 8.2965 k = 0.3875-0.0354 0.6124 ( 1701 PWs) bands (ev): -4.5567 -4.5567 -4.5554 -4.5554 -4.5163 -4.5163 -2.4339 -2.4339 -1.6110 -1.6110 -1.6043 -1.6043 -0.1848 -0.1848 2.3616 2.3616 2.8715 2.8715 2.8898 2.8898 3.8050 3.8050 4.6229 4.6229 4.6417 4.6417 4.8501 4.8501 5.9124 5.9124 6.0318 6.0318 6.6400 6.6400 7.8975 7.8975 8.2887 8.2887 8.3233 8.3233 k = 0.3937-0.0530 0.6124 ( 1704 PWs) bands (ev): -4.5426 -4.5426 -4.5413 -4.5413 -4.5034 -4.5034 -2.4065 -2.4065 -1.7018 -1.7018 -1.6953 -1.6953 -0.1754 -0.1754 2.4206 2.4206 2.8723 2.8723 2.8921 2.8921 3.8780 3.8780 4.6159 4.6159 4.6280 4.6280 4.9210 4.9210 6.0067 6.0067 6.1311 6.1311 6.6381 6.6381 7.8047 7.8047 8.3217 8.3217 8.3591 8.3591 k = 0.4000-0.0707 0.6124 ( 1710 PWs) bands (ev): -4.5271 -4.5271 -4.5258 -4.5258 -4.4893 -4.4893 -2.3890 -2.3890 -1.7903 -1.7903 -1.7839 -1.7839 -0.1555 -0.1555 2.4782 2.4782 2.8756 2.8756 2.8967 2.8967 3.9442 3.9442 4.6026 4.6026 4.6091 4.6091 4.9888 4.9888 6.0973 6.0973 6.2271 6.2271 6.6537 6.6537 7.7082 7.7082 8.3633 8.3633 8.4034 8.4034 k = 0.4062-0.0884 0.6124 ( 1710 PWs) bands (ev): -4.5102 -4.5102 -4.5089 -4.5089 -4.4741 -4.4741 -2.3810 -2.3810 -1.8762 -1.8762 -1.8699 -1.8699 -0.1257 -0.1257 2.5344 2.5344 2.8811 2.8811 2.9037 2.9037 4.0020 4.0020 4.5845 4.5845 4.5858 4.5858 5.0532 5.0532 6.1841 6.1841 6.3197 6.3197 6.6859 6.6859 7.6116 7.6116 8.4139 8.4139 8.4566 8.4566 k = 0.4125-0.1061 0.6124 ( 1710 PWs) bands (ev): -4.4922 -4.4922 -4.4909 -4.4909 -4.4581 -4.4581 -2.3816 -2.3816 -1.9591 -1.9591 -1.9529 -1.9529 -0.0872 -0.0872 2.5895 2.5895 2.8887 2.8887 2.9127 2.9127 4.0500 4.0500 4.5588 4.5588 4.5621 4.5621 5.1143 5.1143 6.2666 6.2666 6.4084 6.4084 6.7313 6.7313 7.5196 7.5196 8.4712 8.4712 8.5164 8.5164 k = 0.4188-0.1237 0.6124 ( 1713 PWs) bands (ev): -4.4733 -4.4733 -4.4719 -4.4719 -4.4414 -4.4414 -2.3896 -2.3896 -2.0390 -2.0390 -2.0329 -2.0329 -0.0412 -0.0412 2.6431 2.6431 2.8981 2.8981 2.9234 2.9234 4.0874 4.0874 4.5286 4.5286 4.5365 4.5365 5.1720 5.1720 6.3444 6.3444 6.4928 6.4928 6.7847 6.7847 7.4390 7.4390 8.5348 8.5348 8.5824 8.5824 k = 0.4250-0.1414 0.6124 ( 1701 PWs) bands (ev): -4.4535 -4.4535 -4.4521 -4.4521 -4.4241 -4.4241 -2.4037 -2.4037 -2.1153 -2.1153 -2.1093 -2.1093 0.0107 0.0107 2.6952 2.6952 2.9093 2.9093 2.9359 2.9359 4.1149 4.1149 4.4962 4.4962 4.5085 4.5085 5.2257 5.2257 6.4169 6.4169 6.5729 6.5729 6.8374 6.8374 7.3808 7.3808 8.6051 8.6051 8.6551 8.6551 k = 0.4313-0.1591 0.6124 ( 1701 PWs) bands (ev): -4.4334 -4.4334 -4.4319 -4.4319 -4.4066 -4.4066 -2.4224 -2.4224 -2.1879 -2.1879 -2.1820 -2.1820 0.0666 0.0666 2.7453 2.7453 2.9218 2.9218 2.9495 2.9495 4.1334 4.1334 4.4622 4.4622 4.4788 4.4788 5.2730 5.2730 6.4831 6.4831 6.6479 6.6479 6.8766 6.8766 7.3588 7.3588 8.6794 8.6794 8.7319 8.7319 k = 0.4375-0.1768 0.6124 ( 1713 PWs) bands (ev): -4.4130 -4.4130 -4.4115 -4.4115 -4.3891 -4.3891 -2.4446 -2.4446 -2.2564 -2.2564 -2.2505 -2.2505 0.1250 0.1250 2.7927 2.7927 2.9357 2.9357 2.9641 2.9641 4.1450 4.1450 4.4273 4.4273 4.4481 4.4481 5.3108 5.3108 6.5419 6.5419 6.7176 6.7176 6.8944 6.8944 7.3827 7.3827 8.7576 8.7576 8.8125 8.8125 k = 0.4437-0.1945 0.6124 ( 1701 PWs) bands (ev): -4.3927 -4.3927 -4.3912 -4.3912 -4.3719 -4.3719 -2.4688 -2.4688 -2.3202 -2.3202 -2.3145 -2.3145 0.1843 0.1843 2.8369 2.8369 2.9508 2.9508 2.9794 2.9794 4.1522 4.1522 4.3925 4.3925 4.4175 4.4175 5.3366 5.3366 6.5932 6.5932 6.7824 6.7824 6.8988 6.8988 7.4475 7.4475 8.8389 8.8389 8.8967 8.8967 k = 0.4500-0.2121 0.6124 ( 1701 PWs) bands (ev): -4.3729 -4.3729 -4.3714 -4.3714 -4.3552 -4.3552 -2.4939 -2.4939 -2.3792 -2.3792 -2.3735 -2.3735 0.2426 0.2426 2.8765 2.8765 2.9672 2.9672 2.9950 2.9950 4.1570 4.1570 4.3585 4.3585 4.3876 4.3876 5.3473 5.3473 6.6354 6.6354 6.8409 6.8409 6.9031 6.9031 7.5380 7.5380 8.9214 8.9214 8.9827 8.9827 k = 0.4562-0.2298 0.6124 ( 1695 PWs) bands (ev): -4.3540 -4.3540 -4.3525 -4.3525 -4.3393 -4.3393 -2.5187 -2.5187 -2.4328 -2.4328 -2.4272 -2.4272 0.2983 0.2983 2.9107 2.9107 2.9850 2.9850 3.0104 3.0104 4.1615 4.1615 4.3261 4.3261 4.3594 4.3594 5.3421 5.3421 6.6706 6.6706 6.8935 6.8935 6.9167 6.9167 7.6414 7.6414 9.0025 9.0025 9.0629 9.0629 k = 0.4625-0.2475 0.6124 ( 1692 PWs) bands (ev): -4.3363 -4.3363 -4.3348 -4.3348 -4.3247 -4.3247 -2.5423 -2.5423 -2.4805 -2.4805 -2.4750 -2.4750 0.3501 0.3501 2.9385 2.9385 3.0038 3.0038 3.0251 3.0251 4.1672 4.1672 4.2959 4.2959 4.3334 4.3334 5.3224 5.3224 6.7018 6.7018 6.9397 6.9397 6.9399 6.9399 7.7492 7.7492 9.0692 9.0692 9.1089 9.1089 k = 0.4688-0.2652 0.6124 ( 1686 PWs) bands (ev): -4.3204 -4.3204 -4.3188 -4.3188 -4.3116 -4.3116 -2.5640 -2.5640 -2.5219 -2.5219 -2.5166 -2.5166 0.3967 0.3967 2.9600 2.9600 3.0229 3.0229 3.0388 3.0388 4.1745 4.1745 4.2689 4.2689 4.3108 4.3108 5.2916 5.2916 6.7306 6.7306 6.9687 6.9687 6.9791 6.9791 7.8537 7.8537 9.1155 9.1155 9.1830 9.1830 k = 0.4750-0.2828 0.6124 ( 1686 PWs) bands (ev): -4.3067 -4.3067 -4.3050 -4.3050 -4.3003 -4.3003 -2.5829 -2.5829 -2.5564 -2.5564 -2.5514 -2.5514 0.4366 0.4366 2.9761 2.9761 3.0405 3.0405 3.0509 3.0509 4.1829 4.1829 4.2455 4.2455 4.2924 4.2924 5.2551 5.2551 6.7574 6.7574 6.9990 6.9990 7.0116 7.0116 7.9497 7.9497 9.1621 9.1621 9.2594 9.2594 k = 0.4813-0.3005 0.6124 ( 1686 PWs) bands (ev): -4.2955 -4.2955 -4.2938 -4.2938 -4.2912 -4.2912 -2.5987 -2.5987 -2.5834 -2.5834 -2.5789 -2.5789 0.4688 0.4688 2.9879 2.9879 3.0551 3.0551 3.0609 3.0609 4.1911 4.1911 4.2265 4.2265 4.2792 4.2792 5.2184 5.2184 6.7806 6.7806 7.0272 7.0272 7.0371 7.0371 8.0317 8.0317 9.2070 9.2070 9.3280 9.3280 k = 0.4875-0.3182 0.6124 ( 1686 PWs) bands (ev): -4.2873 -4.2873 -4.2855 -4.2855 -4.2843 -4.2843 -2.6112 -2.6112 -2.6021 -2.6021 -2.5990 -2.5990 0.4925 0.4925 2.9961 2.9961 3.0659 3.0659 3.0684 3.0684 4.1972 4.1972 4.2125 4.2125 4.2717 4.2717 5.1872 5.1872 6.7987 6.7987 7.0501 7.0501 7.0555 7.0555 8.0947 8.0947 9.2340 9.2340 9.3807 9.3807 k = 0.4938-0.3359 0.6124 ( 1686 PWs) bands (ev): -4.2824 -4.2824 -4.2804 -4.2804 -4.2800 -4.2800 -2.6202 -2.6202 -2.6121 -2.6121 -2.6111 -2.6111 0.5070 0.5070 3.0009 3.0009 3.0724 3.0724 3.0730 3.0730 4.2002 4.2002 4.2039 4.2039 4.2688 4.2688 5.1662 5.1662 6.8101 6.8101 7.0650 7.0650 7.0665 7.0665 8.1345 8.1345 9.2379 9.2379 9.4186 9.4186 k = 0.5000-0.3536 0.6124 ( 1686 PWs) bands (ev): -4.2808 -4.2808 -4.2787 -4.2787 -4.2785 -4.2785 -2.6236 -2.6236 -2.6152 -2.6152 -2.6151 -2.6151 0.5119 0.5119 3.0025 3.0025 3.0745 3.0745 3.0746 3.0746 4.2011 4.2011 4.2011 4.2011 4.2683 4.2683 5.1588 5.1588 6.8139 6.8139 7.0702 7.0702 7.0703 7.0703 8.1481 8.1481 9.2362 9.2362 9.4342 9.4342 k = 0.2500 0.3536 0.6124 ( 1724 PWs) bands (ev): -4.3588 -4.3588 -4.3569 -4.3569 -4.3568 -4.3568 -4.3567 -4.3567 0.3783 0.3783 0.4048 0.4048 0.4049 0.4049 0.4049 0.4049 3.5642 3.5642 3.5643 3.5643 3.5644 3.5644 3.5649 3.5649 3.8080 3.8080 3.8080 3.8080 3.8081 3.8081 3.9050 3.9050 8.7677 8.7677 8.8718 8.8718 8.8719 8.8719 8.8719 8.8719 k = 0.2391 0.3382 0.6124 ( 1708 PWs) bands (ev): -4.4121 -4.4121 -4.4111 -4.4111 -4.3014 -4.3014 -4.3004 -4.3004 0.3203 0.3203 0.3339 0.3339 0.4591 0.4591 0.4720 0.4720 3.4940 3.4940 3.4996 3.4996 3.6112 3.6112 3.6199 3.6199 3.7695 3.7695 3.8059 3.8059 3.8730 3.8730 3.9310 3.9310 8.7373 8.7373 8.8112 8.8112 8.8848 8.8848 8.9144 8.9144 k = 0.2283 0.3228 0.6124 ( 1704 PWs) bands (ev): -4.4643 -4.4643 -4.4634 -4.4634 -4.2432 -4.2432 -4.2422 -4.2422 0.2472 0.2472 0.2591 0.2591 0.5205 0.5205 0.5350 0.5350 3.4143 3.4143 3.4223 3.4223 3.6417 3.6417 3.6579 3.6579 3.7550 3.7550 3.8072 3.8072 3.9593 3.9593 3.9962 3.9962 8.6689 8.6689 8.7336 8.7336 8.8990 8.8990 8.9360 8.9360 k = 0.2174 0.3074 0.6124 ( 1698 PWs) bands (ev): -4.5144 -4.5144 -4.5135 -4.5135 -4.1832 -4.1832 -4.1821 -4.1821 0.1703 0.1703 0.1809 0.1809 0.5783 0.5783 0.5937 0.5937 3.3313 3.3313 3.3398 3.3398 3.6610 3.6610 3.6835 3.6835 3.7597 3.7597 3.8173 3.8173 4.0591 4.0591 4.0842 4.0842 8.5821 8.5821 8.6425 8.6425 8.8990 8.8990 8.9373 8.9373 k = 0.2065 0.2921 0.6124 ( 1698 PWs) bands (ev): -4.5624 -4.5624 -4.5615 -4.5615 -4.1216 -4.1216 -4.1205 -4.1205 0.0901 0.0901 0.0996 0.0996 0.6318 0.6318 0.6481 0.6481 3.2485 3.2485 3.2568 3.2568 3.6745 3.6745 3.7029 3.7029 3.7782 3.7782 3.8357 3.8357 4.1668 4.1668 4.1851 4.1851 8.4831 8.4831 8.5410 8.5410 8.8827 8.8827 8.9201 8.9201 k = 0.1957 0.2767 0.6124 ( 1698 PWs) bands (ev): -4.6081 -4.6081 -4.6073 -4.6073 -4.0584 -4.0584 -4.0573 -4.0573 0.0072 0.0072 0.0156 0.0156 0.6812 0.6812 0.6981 0.6981 3.1679 3.1679 3.1756 3.1756 3.6871 3.6871 3.7205 3.7205 3.8058 3.8058 3.8609 3.8609 4.2793 4.2793 4.2934 4.2934 8.3762 8.3762 8.4321 8.4321 8.8522 8.8522 8.8876 8.8876 k = 0.1848 0.2613 0.6124 ( 1700 PWs) bands (ev): -4.6516 -4.6516 -4.6508 -4.6508 -3.9938 -3.9938 -3.9926 -3.9926 -0.0782 -0.0782 -0.0707 -0.0707 0.7265 0.7265 0.7438 0.7438 3.0904 3.0904 3.0975 3.0975 3.7015 3.7015 3.7387 3.7387 3.8395 3.8395 3.8916 3.8916 4.3944 4.3944 4.4059 4.4059 8.2642 8.2642 8.3182 8.3182 8.8103 8.8103 8.8433 8.8433 k = 0.1739 0.2460 0.6124 ( 1700 PWs) bands (ev): -4.6927 -4.6927 -4.6919 -4.6919 -3.9280 -3.9280 -3.9268 -3.9268 -0.1655 -0.1655 -0.1589 -0.1589 0.7677 0.7677 0.7853 0.7853 3.0168 3.0168 3.0234 3.0234 3.7187 3.7187 3.7585 3.7585 3.8778 3.8778 3.9271 3.9271 4.5106 4.5106 4.5203 4.5203 8.1495 8.1495 8.2020 8.2020 8.7605 8.7605 8.7912 8.7912 k = 0.1630 0.2306 0.6124 ( 1692 PWs) bands (ev): -4.7315 -4.7315 -4.7308 -4.7308 -3.8611 -3.8611 -3.8599 -3.8599 -0.2542 -0.2542 -0.2485 -0.2485 0.8051 0.8051 0.8226 0.8226 2.9474 2.9474 2.9534 2.9534 3.7391 3.7391 3.7804 3.7804 3.9201 3.9201 3.9667 3.9667 4.6265 4.6265 4.6348 4.6348 8.0342 8.0342 8.0852 8.0852 8.7061 8.7061 8.7345 8.7345 k = 0.1522 0.2152 0.6124 ( 1688 PWs) bands (ev): -4.7679 -4.7679 -4.7672 -4.7672 -3.7935 -3.7935 -3.7923 -3.7923 -0.3438 -0.3438 -0.3388 -0.3388 0.8387 0.8387 0.8561 0.8561 2.8824 2.8824 2.8878 2.8878 3.7622 3.7622 3.8042 3.8042 3.9657 3.9657 4.0099 4.0099 4.7407 4.7407 4.7479 4.7479 7.9201 7.9201 7.9694 7.9694 8.6500 8.6500 8.6763 8.6763 k = 0.1413 0.1998 0.6124 ( 1694 PWs) bands (ev): -4.8019 -4.8019 -4.8013 -4.8013 -3.7254 -3.7254 -3.7243 -3.7243 -0.4337 -0.4337 -0.4295 -0.4295 0.8687 0.8687 0.8858 0.8858 2.8218 2.8218 2.8268 2.8268 3.7878 3.7878 3.8297 3.8297 4.0143 4.0143 4.0562 4.0562 4.8514 4.8514 4.8578 4.8578 7.8083 7.8083 7.8560 7.8560 8.5949 8.5949 8.6191 8.6191 k = 0.1304 0.1845 0.6124 ( 1698 PWs) bands (ev): -4.8334 -4.8334 -4.8329 -4.8329 -3.6573 -3.6573 -3.6562 -3.6562 -0.5233 -0.5233 -0.5198 -0.5198 0.8954 0.8954 0.9120 0.9120 2.7658 2.7658 2.7703 2.7703 3.8154 3.8154 3.8567 3.8567 4.0655 4.0655 4.1052 4.1052 4.9574 4.9574 4.9629 4.9629 7.7004 7.7004 7.7464 7.7464 8.5434 8.5434 8.5657 8.5657 k = 0.1196 0.1691 0.6124 ( 1698 PWs) bands (ev): -4.8626 -4.8626 -4.8620 -4.8620 -3.5895 -3.5895 -3.5884 -3.5884 -0.6119 -0.6119 -0.6090 -0.6090 0.9191 0.9191 0.9349 0.9349 2.7145 2.7145 2.7185 2.7185 3.8445 3.8445 3.8845 3.8845 4.1189 4.1189 4.1565 4.1565 5.0567 5.0567 5.0614 5.0614 7.5978 7.5978 7.6418 7.6418 8.4978 8.4978 8.5183 8.5183 k = 0.1087 0.1537 0.6124 ( 1698 PWs) bands (ev): -4.8892 -4.8892 -4.8887 -4.8887 -3.5225 -3.5225 -3.5214 -3.5214 -0.6987 -0.6987 -0.6963 -0.6963 0.9398 0.9398 0.9548 0.9548 2.6678 2.6678 2.6713 2.6713 3.8745 3.8745 3.9127 3.9127 4.1740 4.1740 4.2095 4.2095 5.1478 5.1478 5.1516 5.1516 7.5016 7.5016 7.5434 7.5434 8.4601 8.4601 8.4787 8.4787 k = 0.0978 0.1383 0.6124 ( 1694 PWs) bands (ev): -4.9133 -4.9133 -4.9129 -4.9129 -3.4569 -3.4569 -3.4559 -3.4559 -0.7829 -0.7829 -0.7810 -0.7810 0.9580 0.9580 0.9719 0.9719 2.6256 2.6256 2.6287 2.6287 3.9047 3.9047 3.9406 3.9406 4.2301 4.2301 4.2636 4.2636 5.2288 5.2288 5.2317 5.2317 7.4131 7.4131 7.4524 7.4524 8.4319 8.4319 8.4486 8.4486 k = 0.0870 0.1230 0.6124 ( 1696 PWs) bands (ev): -4.9350 -4.9350 -4.9346 -4.9346 -3.3936 -3.3936 -3.3925 -3.3925 -0.8636 -0.8636 -0.8620 -0.8620 0.9736 0.9736 0.9864 0.9864 2.5880 2.5880 2.5907 2.5907 3.9345 3.9345 3.9676 3.9676 4.2864 4.2864 4.3177 4.3177 5.2985 5.2985 5.3002 5.3002 7.3331 7.3331 7.3694 7.3694 8.4145 8.4145 8.4293 8.4293 k = 0.0761 0.1076 0.6124 ( 1696 PWs) bands (ev): -4.9541 -4.9541 -4.9538 -4.9538 -3.3332 -3.3332 -3.3323 -3.3323 -0.9397 -0.9397 -0.9384 -0.9384 0.9871 0.9871 0.9985 0.9985 2.5549 2.5549 2.5572 2.5572 3.9631 3.9631 3.9931 3.9931 4.3421 4.3421 4.3710 4.3710 5.3557 5.3557 5.3563 5.3563 7.2625 7.2625 7.2954 7.2954 8.4088 8.4088 8.4217 8.4217 k = 0.0652 0.0922 0.6124 ( 1698 PWs) bands (ev): -4.9707 -4.9707 -4.9704 -4.9704 -3.2770 -3.2770 -3.2761 -3.2761 -1.0099 -1.0099 -1.0089 -1.0089 0.9985 0.9985 1.0085 1.0085 2.5264 2.5264 2.5283 2.5283 3.9900 3.9900 4.0165 4.0165 4.3960 4.3960 4.4222 4.4222 5.3997 5.3997 5.4002 5.4002 7.2018 7.2018 7.2308 7.2308 8.4150 8.4150 8.4260 8.4260 k = 0.0543 0.0769 0.6124 ( 1698 PWs) bands (ev): -4.9847 -4.9847 -4.9845 -4.9845 -3.2260 -3.2260 -3.2252 -3.2252 -1.0729 -1.0729 -1.0722 -1.0722 1.0080 1.0080 1.0164 1.0164 2.5023 2.5023 2.5039 2.5039 4.0145 4.0145 4.0371 4.0371 4.4468 4.4468 4.4699 4.4699 5.4308 5.4308 5.4323 5.4323 7.1513 7.1513 7.1761 7.1761 8.4318 8.4318 8.4410 8.4410 k = 0.0435 0.0615 0.6124 ( 1696 PWs) bands (ev): -4.9962 -4.9962 -4.9960 -4.9960 -3.1815 -3.1815 -3.1809 -3.1809 -1.1274 -1.1274 -1.1269 -1.1269 1.0157 1.0157 1.0226 1.0226 2.4827 2.4827 2.4839 2.4839 4.0359 4.0359 4.0543 4.0543 4.4928 4.4928 4.5124 4.5124 5.4511 5.4511 5.4532 5.4532 7.1110 7.1110 7.1313 7.1313 8.4573 8.4573 8.4646 8.4646 k = 0.0326 0.0461 0.6124 ( 1698 PWs) bands (ev): -5.0052 -5.0052 -5.0050 -5.0050 -3.1450 -3.1450 -3.1445 -3.1445 -1.1719 -1.1719 -1.1715 -1.1715 1.0218 1.0218 1.0270 1.0270 2.4675 2.4675 2.4684 2.4684 4.0537 4.0537 4.0678 4.0678 4.5323 4.5323 4.5477 4.5477 5.4631 5.4631 5.4654 5.4654 7.0808 7.0808 7.0962 7.0962 8.4877 8.4877 8.4932 8.4932 k = 0.0217 0.0307 0.6124 ( 1690 PWs) bands (ev): -5.0115 -5.0115 -5.0114 -5.0114 -3.1176 -3.1176 -3.1173 -3.1173 -1.2048 -1.2048 -1.2046 -1.2046 1.0264 1.0264 1.0299 1.0299 2.4567 2.4567 2.4573 2.4573 4.0676 4.0676 4.0770 4.0770 4.5634 4.5634 4.5741 4.5741 5.4694 5.4694 5.4713 5.4713 7.0604 7.0604 7.0707 7.0707 8.5180 8.5180 8.5217 8.5217 k = 0.0109 0.0154 0.6124 ( 1694 PWs) bands (ev): -5.0154 -5.0154 -5.0153 -5.0153 -3.1007 -3.1007 -3.1005 -3.1005 -1.2251 -1.2251 -1.2250 -1.2250 1.0294 1.0294 1.0312 1.0312 2.4502 2.4502 2.4505 2.4505 4.0769 4.0769 4.0817 4.0817 4.5840 4.5840 4.5895 4.5895 5.4722 5.4722 5.4733 5.4733 7.0492 7.0492 7.0545 7.0545 8.5411 8.5411 8.5430 8.5430 k = 0.0000 0.0000 0.6124 ( 1694 PWs) bands (ev): -5.0166 -5.0166 -5.0166 -5.0166 -3.0949 -3.0949 -3.0949 -3.0949 -1.2320 -1.2320 -1.2319 -1.2319 1.0310 1.0310 1.0310 1.0310 2.4482 2.4482 2.4482 2.4482 4.0817 4.0817 4.0817 4.0817 4.5929 4.5929 4.5929 4.5929 5.4733 5.4733 5.4733 5.4733 7.0473 7.0473 7.0473 7.0473 8.5503 8.5503 8.5504 8.5504 Writing output data file Ge.save init_run : 0.05s CPU 0.12s WALL ( 1 calls) electrons : 44.52s CPU 45.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 44.52s CPU 45.47s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 221 calls) cegterg : 40.31s CPU 41.05s WALL ( 283 calls) Called by sum_band: Called by *egterg: h_psi : 19.05s CPU 19.55s WALL ( 4636 calls) s_psi : 0.94s CPU 0.94s WALL ( 4636 calls) g_psi : 0.06s CPU 0.05s WALL ( 4132 calls) cdiaghg : 20.26s CPU 20.61s WALL ( 4353 calls) cegterg:over : 1.27s CPU 1.32s WALL ( 4132 calls) cegterg:upda : 0.77s CPU 0.84s WALL ( 4132 calls) cegterg:last : 0.53s CPU 0.54s WALL ( 725 calls) cdiaghg:chol : 1.03s CPU 1.01s WALL ( 4353 calls) cdiaghg:inve : 0.57s CPU 0.58s WALL ( 4353 calls) cdiaghg:para : 1.29s CPU 1.16s WALL ( 8706 calls) Called by h_psi: h_psi:vloc : 16.68s CPU 17.09s WALL ( 4636 calls) h_psi:vnl : 2.34s CPU 2.43s WALL ( 4636 calls) add_vuspsi : 0.92s CPU 1.03s WALL ( 4636 calls) General routines calbec : 1.40s CPU 1.39s WALL ( 4636 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 15.62s CPU 15.96s WALL ( 389460 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.06s WALL ( 442 calls) Parallel routines fft_scatter : 7.73s CPU 7.86s WALL ( 389483 calls) PWSCF : 50.36s CPU 59.14s WALL This run was terminated on: 19: 8:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=