Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:28 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: ./Sr.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 34 21 6 777 361 61 Max 35 22 7 781 377 64 Sum 1255 765 229 28075 13331 2243 bravais-lattice index = 14 lattice parameter (alat) = 7.9700 a.u. unit-cell volume = 389.7206 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.970002 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 308 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0076923 -0.0054393 0.0094211), wk = 0.0032468 k( 3) = ( 0.0153846 -0.0108786 0.0188422), wk = 0.0032468 k( 4) = ( 0.0230769 -0.0163178 0.0282633), wk = 0.0032468 k( 5) = ( 0.0307692 -0.0217571 0.0376845), wk = 0.0032468 k( 6) = ( 0.0384615 -0.0271964 0.0471056), wk = 0.0032468 k( 7) = ( 0.0461539 -0.0326357 0.0565267), wk = 0.0032468 k( 8) = ( 0.0538462 -0.0380750 0.0659478), wk = 0.0032468 k( 9) = ( 0.0615385 -0.0435143 0.0753689), wk = 0.0032468 k( 10) = ( 0.0692308 -0.0489535 0.0847900), wk = 0.0032468 k( 11) = ( 0.0769231 -0.0543928 0.0942111), wk = 0.0032468 k( 12) = ( 0.0846154 -0.0598321 0.1036323), wk = 0.0032468 k( 13) = ( 0.0923077 -0.0652714 0.1130534), wk = 0.0032468 k( 14) = ( 0.1000000 -0.0707107 0.1224745), wk = 0.0032468 k( 15) = ( 0.1076923 -0.0761500 0.1318956), wk = 0.0032468 k( 16) = ( 0.1153846 -0.0815892 0.1413167), wk = 0.0032468 k( 17) = ( 0.1230769 -0.0870285 0.1507378), wk = 0.0032468 k( 18) = ( 0.1307692 -0.0924678 0.1601589), wk = 0.0032468 k( 19) = ( 0.1384615 -0.0979071 0.1695801), wk = 0.0032468 k( 20) = ( 0.1461539 -0.1033464 0.1790012), wk = 0.0032468 k( 21) = ( 0.1538461 -0.1087857 0.1884223), wk = 0.0032468 k( 22) = ( 0.1615385 -0.1142249 0.1978434), wk = 0.0032468 k( 23) = ( 0.1692308 -0.1196642 0.2072645), wk = 0.0032468 k( 24) = ( 0.1769231 -0.1251035 0.2166856), wk = 0.0032468 k( 25) = ( 0.1846154 -0.1305428 0.2261067), wk = 0.0032468 k( 26) = ( 0.1923077 -0.1359821 0.2355279), wk = 0.0032468 k( 27) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0032468 k( 28) = ( 0.2076923 -0.1468606 0.2543701), wk = 0.0032468 k( 29) = ( 0.2153846 -0.1522999 0.2637912), wk = 0.0032468 k( 30) = ( 0.2230769 -0.1577392 0.2732123), wk = 0.0032468 k( 31) = ( 0.2307692 -0.1631785 0.2826334), wk = 0.0032468 k( 32) = ( 0.2384615 -0.1686178 0.2920545), wk = 0.0032468 k( 33) = ( 0.2461539 -0.1740571 0.3014757), wk = 0.0032468 k( 34) = ( 0.2538461 -0.1794963 0.3108968), wk = 0.0032468 k( 35) = ( 0.2615385 -0.1849356 0.3203179), wk = 0.0032468 k( 36) = ( 0.2692308 -0.1903749 0.3297390), wk = 0.0032468 k( 37) = ( 0.2769231 -0.1958142 0.3391601), wk = 0.0032468 k( 38) = ( 0.2846154 -0.2012535 0.3485812), wk = 0.0032468 k( 39) = ( 0.2923077 -0.2066927 0.3580023), wk = 0.0032468 k( 40) = ( 0.3000000 -0.2121320 0.3674235), wk = 0.0032468 k( 41) = ( 0.3076923 -0.2175713 0.3768446), wk = 0.0032468 k( 42) = ( 0.3153846 -0.2230106 0.3862657), wk = 0.0032468 k( 43) = ( 0.3230769 -0.2284499 0.3956868), wk = 0.0032468 k( 44) = ( 0.3307692 -0.2338892 0.4051079), wk = 0.0032468 k( 45) = ( 0.3384615 -0.2393285 0.4145290), wk = 0.0032468 k( 46) = ( 0.3461538 -0.2447677 0.4239502), wk = 0.0032468 k( 47) = ( 0.3538462 -0.2502070 0.4333713), wk = 0.0032468 k( 48) = ( 0.3615385 -0.2556463 0.4427924), wk = 0.0032468 k( 49) = ( 0.3692308 -0.2610856 0.4522135), wk = 0.0032468 k( 50) = ( 0.3769231 -0.2665249 0.4616346), wk = 0.0032468 k( 51) = ( 0.3846154 -0.2719641 0.4710557), wk = 0.0032468 k( 52) = ( 0.3923077 -0.2774034 0.4804768), wk = 0.0032468 k( 53) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0032468 k( 54) = ( 0.4076923 -0.2882820 0.4993191), wk = 0.0032468 k( 55) = ( 0.4153846 -0.2937213 0.5087402), wk = 0.0032468 k( 56) = ( 0.4230769 -0.2991606 0.5181613), wk = 0.0032468 k( 57) = ( 0.4307692 -0.3045998 0.5275824), wk = 0.0032468 k( 58) = ( 0.4384615 -0.3100391 0.5370035), wk = 0.0032468 k( 59) = ( 0.4461539 -0.3154784 0.5464246), wk = 0.0032468 k( 60) = ( 0.4538462 -0.3209177 0.5558457), wk = 0.0032468 k( 61) = ( 0.4615385 -0.3263570 0.5652669), wk = 0.0032468 k( 62) = ( 0.4692308 -0.3317963 0.5746880), wk = 0.0032468 k( 63) = ( 0.4769231 -0.3372355 0.5841091), wk = 0.0032468 k( 64) = ( 0.4846154 -0.3426748 0.5935302), wk = 0.0032468 k( 65) = ( 0.4923077 -0.3481141 0.6029513), wk = 0.0032468 k( 66) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0032468 k( 67) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0032468 k( 68) = ( 0.4891304 -0.3458674 0.6123724), wk = 0.0032468 k( 69) = ( 0.4782609 -0.3381815 0.6123724), wk = 0.0032468 k( 70) = ( 0.4673913 -0.3304956 0.6123724), wk = 0.0032468 k( 71) = ( 0.4565217 -0.3228096 0.6123724), wk = 0.0032468 k( 72) = ( 0.4456522 -0.3151237 0.6123724), wk = 0.0032468 k( 73) = ( 0.4347826 -0.3074377 0.6123724), wk = 0.0032468 k( 74) = ( 0.4239130 -0.2997518 0.6123724), wk = 0.0032468 k( 75) = ( 0.4130435 -0.2920658 0.6123724), wk = 0.0032468 k( 76) = ( 0.4021739 -0.2843799 0.6123724), wk = 0.0032468 k( 77) = ( 0.3913044 -0.2766940 0.6123724), wk = 0.0032468 k( 78) = ( 0.3804348 -0.2690080 0.6123724), wk = 0.0032468 k( 79) = ( 0.3695652 -0.2613221 0.6123724), wk = 0.0032468 k( 80) = ( 0.3586956 -0.2536361 0.6123724), wk = 0.0032468 k( 81) = ( 0.3478261 -0.2459502 0.6123724), wk = 0.0032468 k( 82) = ( 0.3369565 -0.2382642 0.6123724), wk = 0.0032468 k( 83) = ( 0.3260870 -0.2305783 0.6123724), wk = 0.0032468 k( 84) = ( 0.3152174 -0.2228924 0.6123724), wk = 0.0032468 k( 85) = ( 0.3043478 -0.2152064 0.6123724), wk = 0.0032468 k( 86) = ( 0.2934783 -0.2075205 0.6123724), wk = 0.0032468 k( 87) = ( 0.2826087 -0.1998345 0.6123724), wk = 0.0032468 k( 88) = ( 0.2717391 -0.1921486 0.6123724), wk = 0.0032468 k( 89) = ( 0.2608696 -0.1844626 0.6123724), wk = 0.0032468 k( 90) = ( 0.2500000 -0.1767767 0.6123724), wk = 0.0032468 k( 91) = ( 0.2391304 -0.1690907 0.6123724), wk = 0.0032468 k( 92) = ( 0.2282609 -0.1614048 0.6123724), wk = 0.0032468 k( 93) = ( 0.2173913 -0.1537189 0.6123724), wk = 0.0032468 k( 94) = ( 0.2065217 -0.1460329 0.6123724), wk = 0.0032468 k( 95) = ( 0.1956522 -0.1383470 0.6123724), wk = 0.0032468 k( 96) = ( 0.1847826 -0.1306610 0.6123724), wk = 0.0032468 k( 97) = ( 0.1739130 -0.1229751 0.6123724), wk = 0.0032468 k( 98) = ( 0.1630435 -0.1152892 0.6123724), wk = 0.0032468 k( 99) = ( 0.1521739 -0.1076032 0.6123724), wk = 0.0032468 k( 100) = ( 0.1413043 -0.0999173 0.6123724), wk = 0.0032468 k( 101) = ( 0.1304348 -0.0922313 0.6123724), wk = 0.0032468 k( 102) = ( 0.1195652 -0.0845454 0.6123724), wk = 0.0032468 k( 103) = ( 0.1086957 -0.0768594 0.6123724), wk = 0.0032468 k( 104) = ( 0.0978261 -0.0691735 0.6123724), wk = 0.0032468 k( 105) = ( 0.0869565 -0.0614875 0.6123724), wk = 0.0032468 k( 106) = ( 0.0760870 -0.0538016 0.6123724), wk = 0.0032468 k( 107) = ( 0.0652174 -0.0461157 0.6123724), wk = 0.0032468 k( 108) = ( 0.0543478 -0.0384297 0.6123724), wk = 0.0032468 k( 109) = ( 0.0434783 -0.0307438 0.6123724), wk = 0.0032468 k( 110) = ( 0.0326087 -0.0230578 0.6123724), wk = 0.0032468 k( 111) = ( 0.0217391 -0.0153719 0.6123724), wk = 0.0032468 k( 112) = ( 0.0108696 -0.0076859 0.6123724), wk = 0.0032468 k( 113) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0032468 k( 114) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0032468 k( 115) = ( 0.0000000 0.0000000 0.5990600), wk = 0.0032468 k( 116) = ( 0.0000000 0.0000000 0.5857475), wk = 0.0032468 k( 117) = ( 0.0000000 0.0000000 0.5724351), wk = 0.0032468 k( 118) = ( 0.0000000 0.0000000 0.5591227), wk = 0.0032468 k( 119) = ( 0.0000000 0.0000000 0.5458102), wk = 0.0032468 k( 120) = ( 0.0000000 0.0000000 0.5324978), wk = 0.0032468 k( 121) = ( 0.0000000 0.0000000 0.5191853), wk = 0.0032468 k( 122) = ( 0.0000000 0.0000000 0.5058729), wk = 0.0032468 k( 123) = ( 0.0000000 0.0000000 0.4925604), wk = 0.0032468 k( 124) = ( 0.0000000 0.0000000 0.4792480), wk = 0.0032468 k( 125) = ( 0.0000000 0.0000000 0.4659355), wk = 0.0032468 k( 126) = ( 0.0000000 0.0000000 0.4526231), wk = 0.0032468 k( 127) = ( 0.0000000 0.0000000 0.4393107), wk = 0.0032468 k( 128) = ( 0.0000000 0.0000000 0.4259982), wk = 0.0032468 k( 129) = ( 0.0000000 0.0000000 0.4126858), wk = 0.0032468 k( 130) = ( 0.0000000 0.0000000 0.3993733), wk = 0.0032468 k( 131) = ( 0.0000000 0.0000000 0.3860609), wk = 0.0032468 k( 132) = ( 0.0000000 0.0000000 0.3727484), wk = 0.0032468 k( 133) = ( 0.0000000 0.0000000 0.3594360), wk = 0.0032468 k( 134) = ( 0.0000000 0.0000000 0.3461236), wk = 0.0032468 k( 135) = ( 0.0000000 0.0000000 0.3328111), wk = 0.0032468 k( 136) = ( 0.0000000 0.0000000 0.3194987), wk = 0.0032468 k( 137) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0032468 k( 138) = ( 0.0000000 0.0000000 0.2928738), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.2795613), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.2662489), wk = 0.0032468 k( 141) = ( 0.0000000 0.0000000 0.2529364), wk = 0.0032468 k( 142) = ( 0.0000000 0.0000000 0.2396240), wk = 0.0032468 k( 143) = ( 0.0000000 0.0000000 0.2263116), wk = 0.0032468 k( 144) = ( 0.0000000 0.0000000 0.2129991), wk = 0.0032468 k( 145) = ( 0.0000000 0.0000000 0.1996867), wk = 0.0032468 k( 146) = ( 0.0000000 0.0000000 0.1863742), wk = 0.0032468 k( 147) = ( 0.0000000 0.0000000 0.1730618), wk = 0.0032468 k( 148) = ( 0.0000000 0.0000000 0.1597493), wk = 0.0032468 k( 149) = ( 0.0000000 0.0000000 0.1464369), wk = 0.0032468 k( 150) = ( 0.0000000 0.0000000 0.1331244), wk = 0.0032468 k( 151) = ( 0.0000000 0.0000000 0.1198120), wk = 0.0032468 k( 152) = ( 0.0000000 0.0000000 0.1064996), wk = 0.0032468 k( 153) = ( 0.0000000 0.0000000 0.0931871), wk = 0.0032468 k( 154) = ( 0.0000000 0.0000000 0.0798747), wk = 0.0032468 k( 155) = ( 0.0000000 0.0000000 0.0665622), wk = 0.0032468 k( 156) = ( 0.0000000 0.0000000 0.0532498), wk = 0.0032468 k( 157) = ( 0.0000000 0.0000000 0.0399373), wk = 0.0032468 k( 158) = ( 0.0000000 0.0000000 0.0266249), wk = 0.0032468 k( 159) = ( 0.0000000 0.0000000 0.0133125), wk = 0.0032468 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 162) = ( 0.0044643 0.0063135 0.0109352), wk = 0.0032468 k( 163) = ( 0.0089286 0.0126269 0.0218704), wk = 0.0032468 k( 164) = ( 0.0133929 0.0189404 0.0328057), wk = 0.0032468 k( 165) = ( 0.0178571 0.0252538 0.0437409), wk = 0.0032468 k( 166) = ( 0.0223214 0.0315673 0.0546761), wk = 0.0032468 k( 167) = ( 0.0267857 0.0378807 0.0656113), wk = 0.0032468 k( 168) = ( 0.0312500 0.0441942 0.0765466), wk = 0.0032468 k( 169) = ( 0.0357143 0.0505076 0.0874818), wk = 0.0032468 k( 170) = ( 0.0401786 0.0568211 0.0984170), wk = 0.0032468 k( 171) = ( 0.0446429 0.0631345 0.1093522), wk = 0.0032468 k( 172) = ( 0.0491071 0.0694480 0.1202874), wk = 0.0032468 k( 173) = ( 0.0535714 0.0757614 0.1312227), wk = 0.0032468 k( 174) = ( 0.0580357 0.0820749 0.1421579), wk = 0.0032468 k( 175) = ( 0.0625000 0.0883883 0.1530931), wk = 0.0032468 k( 176) = ( 0.0669643 0.0947018 0.1640283), wk = 0.0032468 k( 177) = ( 0.0714286 0.1010153 0.1749635), wk = 0.0032468 k( 178) = ( 0.0758929 0.1073287 0.1858988), wk = 0.0032468 k( 179) = ( 0.0803571 0.1136422 0.1968340), wk = 0.0032468 k( 180) = ( 0.0848214 0.1199556 0.2077692), wk = 0.0032468 k( 181) = ( 0.0892857 0.1262691 0.2187044), wk = 0.0032468 k( 182) = ( 0.0937500 0.1325825 0.2296397), wk = 0.0032468 k( 183) = ( 0.0982143 0.1388960 0.2405749), wk = 0.0032468 k( 184) = ( 0.1026786 0.1452094 0.2515101), wk = 0.0032468 k( 185) = ( 0.1071429 0.1515229 0.2624453), wk = 0.0032468 k( 186) = ( 0.1116071 0.1578363 0.2733805), wk = 0.0032468 k( 187) = ( 0.1160714 0.1641498 0.2843158), wk = 0.0032468 k( 188) = ( 0.1205357 0.1704632 0.2952510), wk = 0.0032468 k( 189) = ( 0.1250000 0.1767767 0.3061862), wk = 0.0032468 k( 190) = ( 0.1294643 0.1830902 0.3171215), wk = 0.0032468 k( 191) = ( 0.1339286 0.1894036 0.3280567), wk = 0.0032468 k( 192) = ( 0.1383929 0.1957171 0.3389919), wk = 0.0032468 k( 193) = ( 0.1428571 0.2020305 0.3499271), wk = 0.0032468 k( 194) = ( 0.1473214 0.2083440 0.3608623), wk = 0.0032468 k( 195) = ( 0.1517857 0.2146574 0.3717975), wk = 0.0032468 k( 196) = ( 0.1562500 0.2209709 0.3827328), wk = 0.0032468 k( 197) = ( 0.1607143 0.2272843 0.3936680), wk = 0.0032468 k( 198) = ( 0.1651786 0.2335978 0.4046032), wk = 0.0032468 k( 199) = ( 0.1696429 0.2399112 0.4155384), wk = 0.0032468 k( 200) = ( 0.1741071 0.2462247 0.4264737), wk = 0.0032468 k( 201) = ( 0.1785714 0.2525381 0.4374089), wk = 0.0032468 k( 202) = ( 0.1830357 0.2588516 0.4483441), wk = 0.0032468 k( 203) = ( 0.1875000 0.2651650 0.4592793), wk = 0.0032468 k( 204) = ( 0.1919643 0.2714785 0.4702146), wk = 0.0032468 k( 205) = ( 0.1964286 0.2777919 0.4811498), wk = 0.0032468 k( 206) = ( 0.2008929 0.2841054 0.4920850), wk = 0.0032468 k( 207) = ( 0.2053571 0.2904189 0.5030202), wk = 0.0032468 k( 208) = ( 0.2098214 0.2967323 0.5139554), wk = 0.0032468 k( 209) = ( 0.2142857 0.3030458 0.5248906), wk = 0.0032468 k( 210) = ( 0.2187500 0.3093592 0.5358259), wk = 0.0032468 k( 211) = ( 0.2232143 0.3156727 0.5467611), wk = 0.0032468 k( 212) = ( 0.2276786 0.3219861 0.5576963), wk = 0.0032468 k( 213) = ( 0.2321429 0.3282996 0.5686316), wk = 0.0032468 k( 214) = ( 0.2366071 0.3346130 0.5795668), wk = 0.0032468 k( 215) = ( 0.2410714 0.3409265 0.5905020), wk = 0.0032468 k( 216) = ( 0.2455357 0.3472399 0.6014372), wk = 0.0032468 k( 217) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0032468 k( 218) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0032468 k( 219) = ( 0.2544643 0.3409265 0.6123724), wk = 0.0032468 k( 220) = ( 0.2589286 0.3282996 0.6123724), wk = 0.0032468 k( 221) = ( 0.2633929 0.3156727 0.6123724), wk = 0.0032468 k( 222) = ( 0.2678571 0.3030458 0.6123724), wk = 0.0032468 k( 223) = ( 0.2723214 0.2904189 0.6123724), wk = 0.0032468 k( 224) = ( 0.2767857 0.2777920 0.6123724), wk = 0.0032468 k( 225) = ( 0.2812500 0.2651650 0.6123724), wk = 0.0032468 k( 226) = ( 0.2857143 0.2525381 0.6123724), wk = 0.0032468 k( 227) = ( 0.2901786 0.2399112 0.6123724), wk = 0.0032468 k( 228) = ( 0.2946429 0.2272843 0.6123724), wk = 0.0032468 k( 229) = ( 0.2991071 0.2146574 0.6123724), wk = 0.0032468 k( 230) = ( 0.3035714 0.2020305 0.6123724), wk = 0.0032468 k( 231) = ( 0.3080357 0.1894036 0.6123724), wk = 0.0032468 k( 232) = ( 0.3125000 0.1767767 0.6123724), wk = 0.0032468 k( 233) = ( 0.3169643 0.1641498 0.6123724), wk = 0.0032468 k( 234) = ( 0.3214286 0.1515229 0.6123724), wk = 0.0032468 k( 235) = ( 0.3258929 0.1388960 0.6123724), wk = 0.0032468 k( 236) = ( 0.3303571 0.1262691 0.6123724), wk = 0.0032468 k( 237) = ( 0.3348214 0.1136422 0.6123724), wk = 0.0032468 k( 238) = ( 0.3392857 0.1010153 0.6123724), wk = 0.0032468 k( 239) = ( 0.3437500 0.0883883 0.6123724), wk = 0.0032468 k( 240) = ( 0.3482143 0.0757614 0.6123724), wk = 0.0032468 k( 241) = ( 0.3526786 0.0631345 0.6123724), wk = 0.0032468 k( 242) = ( 0.3571429 0.0505076 0.6123724), wk = 0.0032468 k( 243) = ( 0.3616071 0.0378807 0.6123724), wk = 0.0032468 k( 244) = ( 0.3660714 0.0252538 0.6123724), wk = 0.0032468 k( 245) = ( 0.3705357 0.0126269 0.6123724), wk = 0.0032468 k( 246) = ( 0.3750000 -0.0000000 0.6123724), wk = 0.0032468 k( 247) = ( 0.3794643 -0.0126269 0.6123724), wk = 0.0032468 k( 248) = ( 0.3839286 -0.0252538 0.6123724), wk = 0.0032468 k( 249) = ( 0.3883929 -0.0378807 0.6123724), wk = 0.0032468 k( 250) = ( 0.3928571 -0.0505076 0.6123724), wk = 0.0032468 k( 251) = ( 0.3973214 -0.0631345 0.6123724), wk = 0.0032468 k( 252) = ( 0.4017857 -0.0757614 0.6123724), wk = 0.0032468 k( 253) = ( 0.4062500 -0.0883883 0.6123724), wk = 0.0032468 k( 254) = ( 0.4107143 -0.1010153 0.6123724), wk = 0.0032468 k( 255) = ( 0.4151786 -0.1136422 0.6123724), wk = 0.0032468 k( 256) = ( 0.4196429 -0.1262691 0.6123724), wk = 0.0032468 k( 257) = ( 0.4241071 -0.1388960 0.6123724), wk = 0.0032468 k( 258) = ( 0.4285714 -0.1515229 0.6123724), wk = 0.0032468 k( 259) = ( 0.4330357 -0.1641498 0.6123724), wk = 0.0032468 k( 260) = ( 0.4375000 -0.1767767 0.6123724), wk = 0.0032468 k( 261) = ( 0.4419643 -0.1894036 0.6123724), wk = 0.0032468 k( 262) = ( 0.4464286 -0.2020305 0.6123724), wk = 0.0032468 k( 263) = ( 0.4508929 -0.2146574 0.6123724), wk = 0.0032468 k( 264) = ( 0.4553571 -0.2272843 0.6123724), wk = 0.0032468 k( 265) = ( 0.4598214 -0.2399112 0.6123724), wk = 0.0032468 k( 266) = ( 0.4642857 -0.2525381 0.6123724), wk = 0.0032468 k( 267) = ( 0.4687500 -0.2651650 0.6123724), wk = 0.0032468 k( 268) = ( 0.4732143 -0.2777920 0.6123724), wk = 0.0032468 k( 269) = ( 0.4776786 -0.2904189 0.6123724), wk = 0.0032468 k( 270) = ( 0.4821429 -0.3030458 0.6123724), wk = 0.0032468 k( 271) = ( 0.4866071 -0.3156727 0.6123724), wk = 0.0032468 k( 272) = ( 0.4910714 -0.3282996 0.6123724), wk = 0.0032468 k( 273) = ( 0.4955357 -0.3409265 0.6123724), wk = 0.0032468 k( 274) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0032468 k( 275) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0032468 k( 276) = ( 0.2424242 0.3428396 0.6123724), wk = 0.0032468 k( 277) = ( 0.2348485 0.3321259 0.6123724), wk = 0.0032468 k( 278) = ( 0.2272727 0.3214122 0.6123724), wk = 0.0032468 k( 279) = ( 0.2196970 0.3106984 0.6123724), wk = 0.0032468 k( 280) = ( 0.2121212 0.2999847 0.6123724), wk = 0.0032468 k( 281) = ( 0.2045454 0.2892709 0.6123724), wk = 0.0032468 k( 282) = ( 0.1969697 0.2785572 0.6123724), wk = 0.0032468 k( 283) = ( 0.1893939 0.2678435 0.6123724), wk = 0.0032468 k( 284) = ( 0.1818182 0.2571297 0.6123724), wk = 0.0032468 k( 285) = ( 0.1742424 0.2464160 0.6123724), wk = 0.0032468 k( 286) = ( 0.1666667 0.2357023 0.6123724), wk = 0.0032468 k( 287) = ( 0.1590909 0.2249885 0.6123724), wk = 0.0032468 k( 288) = ( 0.1515151 0.2142748 0.6123724), wk = 0.0032468 k( 289) = ( 0.1439394 0.2035610 0.6123724), wk = 0.0032468 k( 290) = ( 0.1363636 0.1928473 0.6123724), wk = 0.0032468 k( 291) = ( 0.1287879 0.1821336 0.6123724), wk = 0.0032468 k( 292) = ( 0.1212121 0.1714198 0.6123724), wk = 0.0032468 k( 293) = ( 0.1136364 0.1607061 0.6123724), wk = 0.0032468 k( 294) = ( 0.1060606 0.1499924 0.6123724), wk = 0.0032468 k( 295) = ( 0.0984848 0.1392786 0.6123724), wk = 0.0032468 k( 296) = ( 0.0909091 0.1285649 0.6123724), wk = 0.0032468 k( 297) = ( 0.0833333 0.1178511 0.6123724), wk = 0.0032468 k( 298) = ( 0.0757576 0.1071374 0.6123724), wk = 0.0032468 k( 299) = ( 0.0681818 0.0964237 0.6123724), wk = 0.0032468 k( 300) = ( 0.0606061 0.0857099 0.6123724), wk = 0.0032468 k( 301) = ( 0.0530303 0.0749962 0.6123724), wk = 0.0032468 k( 302) = ( 0.0454546 0.0642824 0.6123724), wk = 0.0032468 k( 303) = ( 0.0378788 0.0535687 0.6123724), wk = 0.0032468 k( 304) = ( 0.0303030 0.0428550 0.6123724), wk = 0.0032468 k( 305) = ( 0.0227273 0.0321412 0.6123724), wk = 0.0032468 k( 306) = ( 0.0151515 0.0214275 0.6123724), wk = 0.0032468 k( 307) = ( 0.0075758 0.0107137 0.6123724), wk = 0.0032468 k( 308) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0032468 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0076923 -0.0076923 0.0076923), wk = 0.0032468 k( 3) = ( 0.0153846 -0.0153846 0.0153846), wk = 0.0032468 k( 4) = ( 0.0230769 -0.0230769 0.0230769), wk = 0.0032468 k( 5) = ( 0.0307692 -0.0307692 0.0307692), wk = 0.0032468 k( 6) = ( 0.0384615 -0.0384615 0.0384615), wk = 0.0032468 k( 7) = ( 0.0461539 -0.0461539 0.0461539), wk = 0.0032468 k( 8) = ( 0.0538462 -0.0538462 0.0538461), wk = 0.0032468 k( 9) = ( 0.0615385 -0.0615385 0.0615385), wk = 0.0032468 k( 10) = ( 0.0692308 -0.0692308 0.0692308), wk = 0.0032468 k( 11) = ( 0.0769231 -0.0769231 0.0769231), wk = 0.0032468 k( 12) = ( 0.0846154 -0.0846154 0.0846154), wk = 0.0032468 k( 13) = ( 0.0923077 -0.0923077 0.0923077), wk = 0.0032468 k( 14) = ( 0.1000000 -0.1000000 0.1000000), wk = 0.0032468 k( 15) = ( 0.1076923 -0.1076923 0.1076923), wk = 0.0032468 k( 16) = ( 0.1153846 -0.1153846 0.1153846), wk = 0.0032468 k( 17) = ( 0.1230769 -0.1230769 0.1230769), wk = 0.0032468 k( 18) = ( 0.1307692 -0.1307692 0.1307692), wk = 0.0032468 k( 19) = ( 0.1384615 -0.1384615 0.1384615), wk = 0.0032468 k( 20) = ( 0.1461539 -0.1461539 0.1461539), wk = 0.0032468 k( 21) = ( 0.1538461 -0.1538461 0.1538461), wk = 0.0032468 k( 22) = ( 0.1615385 -0.1615385 0.1615385), wk = 0.0032468 k( 23) = ( 0.1692308 -0.1692308 0.1692308), wk = 0.0032468 k( 24) = ( 0.1769231 -0.1769231 0.1769231), wk = 0.0032468 k( 25) = ( 0.1846154 -0.1846154 0.1846154), wk = 0.0032468 k( 26) = ( 0.1923077 -0.1923077 0.1923077), wk = 0.0032468 k( 27) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0032468 k( 28) = ( 0.2076923 -0.2076923 0.2076923), wk = 0.0032468 k( 29) = ( 0.2153846 -0.2153846 0.2153846), wk = 0.0032468 k( 30) = ( 0.2230769 -0.2230769 0.2230769), wk = 0.0032468 k( 31) = ( 0.2307692 -0.2307692 0.2307692), wk = 0.0032468 k( 32) = ( 0.2384615 -0.2384615 0.2384615), wk = 0.0032468 k( 33) = ( 0.2461539 -0.2461539 0.2461538), wk = 0.0032468 k( 34) = ( 0.2538461 -0.2538462 0.2538461), wk = 0.0032468 k( 35) = ( 0.2615385 -0.2615385 0.2615385), wk = 0.0032468 k( 36) = ( 0.2692308 -0.2692308 0.2692308), wk = 0.0032468 k( 37) = ( 0.2769231 -0.2769231 0.2769231), wk = 0.0032468 k( 38) = ( 0.2846154 -0.2846154 0.2846154), wk = 0.0032468 k( 39) = ( 0.2923077 -0.2923077 0.2923077), wk = 0.0032468 k( 40) = ( 0.3000000 -0.3000000 0.3000000), wk = 0.0032468 k( 41) = ( 0.3076923 -0.3076923 0.3076923), wk = 0.0032468 k( 42) = ( 0.3153846 -0.3153846 0.3153846), wk = 0.0032468 k( 43) = ( 0.3230769 -0.3230769 0.3230769), wk = 0.0032468 k( 44) = ( 0.3307692 -0.3307692 0.3307692), wk = 0.0032468 k( 45) = ( 0.3384615 -0.3384615 0.3384615), wk = 0.0032468 k( 46) = ( 0.3461538 -0.3461538 0.3461538), wk = 0.0032468 k( 47) = ( 0.3538462 -0.3538462 0.3538461), wk = 0.0032468 k( 48) = ( 0.3615385 -0.3615385 0.3615385), wk = 0.0032468 k( 49) = ( 0.3692308 -0.3692308 0.3692308), wk = 0.0032468 k( 50) = ( 0.3769231 -0.3769231 0.3769231), wk = 0.0032468 k( 51) = ( 0.3846154 -0.3846154 0.3846154), wk = 0.0032468 k( 52) = ( 0.3923077 -0.3923077 0.3923077), wk = 0.0032468 k( 53) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0032468 k( 54) = ( 0.4076923 -0.4076923 0.4076923), wk = 0.0032468 k( 55) = ( 0.4153846 -0.4153846 0.4153846), wk = 0.0032468 k( 56) = ( 0.4230769 -0.4230769 0.4230769), wk = 0.0032468 k( 57) = ( 0.4307692 -0.4307692 0.4307692), wk = 0.0032468 k( 58) = ( 0.4384615 -0.4384615 0.4384615), wk = 0.0032468 k( 59) = ( 0.4461539 -0.4461539 0.4461539), wk = 0.0032468 k( 60) = ( 0.4538462 -0.4538462 0.4538461), wk = 0.0032468 k( 61) = ( 0.4615385 -0.4615385 0.4615385), wk = 0.0032468 k( 62) = ( 0.4692308 -0.4692308 0.4692308), wk = 0.0032468 k( 63) = ( 0.4769231 -0.4769231 0.4769231), wk = 0.0032468 k( 64) = ( 0.4846154 -0.4846154 0.4846154), wk = 0.0032468 k( 65) = ( 0.4923077 -0.4923077 0.4923077), wk = 0.0032468 k( 66) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0032468 k( 67) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0032468 k( 68) = ( 0.4891304 -0.4891304 0.5000000), wk = 0.0032468 k( 69) = ( 0.4782609 -0.4782609 0.5000000), wk = 0.0032468 k( 70) = ( 0.4673913 -0.4673913 0.5000000), wk = 0.0032468 k( 71) = ( 0.4565217 -0.4565217 0.5000000), wk = 0.0032468 k( 72) = ( 0.4456522 -0.4456522 0.5000000), wk = 0.0032468 k( 73) = ( 0.4347826 -0.4347826 0.5000000), wk = 0.0032468 k( 74) = ( 0.4239130 -0.4239130 0.5000000), wk = 0.0032468 k( 75) = ( 0.4130435 -0.4130435 0.5000000), wk = 0.0032468 k( 76) = ( 0.4021739 -0.4021739 0.5000000), wk = 0.0032468 k( 77) = ( 0.3913044 -0.3913044 0.5000000), wk = 0.0032468 k( 78) = ( 0.3804348 -0.3804348 0.5000000), wk = 0.0032468 k( 79) = ( 0.3695652 -0.3695652 0.5000000), wk = 0.0032468 k( 80) = ( 0.3586956 -0.3586956 0.5000000), wk = 0.0032468 k( 81) = ( 0.3478261 -0.3478261 0.5000000), wk = 0.0032468 k( 82) = ( 0.3369565 -0.3369565 0.5000000), wk = 0.0032468 k( 83) = ( 0.3260870 -0.3260870 0.5000000), wk = 0.0032468 k( 84) = ( 0.3152174 -0.3152174 0.5000000), wk = 0.0032468 k( 85) = ( 0.3043478 -0.3043478 0.5000000), wk = 0.0032468 k( 86) = ( 0.2934783 -0.2934783 0.5000000), wk = 0.0032468 k( 87) = ( 0.2826087 -0.2826087 0.5000000), wk = 0.0032468 k( 88) = ( 0.2717391 -0.2717391 0.5000000), wk = 0.0032468 k( 89) = ( 0.2608696 -0.2608696 0.5000000), wk = 0.0032468 k( 90) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0032468 k( 91) = ( 0.2391304 -0.2391304 0.5000000), wk = 0.0032468 k( 92) = ( 0.2282609 -0.2282609 0.5000000), wk = 0.0032468 k( 93) = ( 0.2173913 -0.2173913 0.5000000), wk = 0.0032468 k( 94) = ( 0.2065217 -0.2065217 0.5000000), wk = 0.0032468 k( 95) = ( 0.1956522 -0.1956522 0.5000000), wk = 0.0032468 k( 96) = ( 0.1847826 -0.1847826 0.5000000), wk = 0.0032468 k( 97) = ( 0.1739130 -0.1739130 0.5000000), wk = 0.0032468 k( 98) = ( 0.1630435 -0.1630435 0.5000000), wk = 0.0032468 k( 99) = ( 0.1521739 -0.1521739 0.5000000), wk = 0.0032468 k( 100) = ( 0.1413043 -0.1413043 0.5000000), wk = 0.0032468 k( 101) = ( 0.1304348 -0.1304348 0.5000000), wk = 0.0032468 k( 102) = ( 0.1195652 -0.1195652 0.5000000), wk = 0.0032468 k( 103) = ( 0.1086957 -0.1086957 0.5000000), wk = 0.0032468 k( 104) = ( 0.0978261 -0.0978261 0.5000000), wk = 0.0032468 k( 105) = ( 0.0869565 -0.0869565 0.5000000), wk = 0.0032468 k( 106) = ( 0.0760870 -0.0760870 0.5000000), wk = 0.0032468 k( 107) = ( 0.0652174 -0.0652174 0.5000000), wk = 0.0032468 k( 108) = ( 0.0543478 -0.0543478 0.5000000), wk = 0.0032468 k( 109) = ( 0.0434783 -0.0434783 0.5000000), wk = 0.0032468 k( 110) = ( 0.0326087 -0.0326087 0.5000000), wk = 0.0032468 k( 111) = ( 0.0217391 -0.0217391 0.5000000), wk = 0.0032468 k( 112) = ( 0.0108696 -0.0108696 0.5000000), wk = 0.0032468 k( 113) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 114) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 115) = ( 0.0000000 0.0000000 0.4891304), wk = 0.0032468 k( 116) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0032468 k( 117) = ( 0.0000000 0.0000000 0.4673913), wk = 0.0032468 k( 118) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0032468 k( 119) = ( 0.0000000 0.0000000 0.4456522), wk = 0.0032468 k( 120) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0032468 k( 121) = ( 0.0000000 0.0000000 0.4239130), wk = 0.0032468 k( 122) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0032468 k( 123) = ( 0.0000000 0.0000000 0.4021739), wk = 0.0032468 k( 124) = ( 0.0000000 0.0000000 0.3913043), wk = 0.0032468 k( 125) = ( 0.0000000 0.0000000 0.3804348), wk = 0.0032468 k( 126) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0032468 k( 127) = ( 0.0000000 0.0000000 0.3586956), wk = 0.0032468 k( 128) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0032468 k( 129) = ( 0.0000000 0.0000000 0.3369565), wk = 0.0032468 k( 130) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0032468 k( 131) = ( 0.0000000 0.0000000 0.3152174), wk = 0.0032468 k( 132) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0032468 k( 133) = ( 0.0000000 0.0000000 0.2934783), wk = 0.0032468 k( 134) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0032468 k( 135) = ( 0.0000000 0.0000000 0.2717391), wk = 0.0032468 k( 136) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0032468 k( 137) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032468 k( 138) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.2282609), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0032468 k( 141) = ( 0.0000000 0.0000000 0.2065217), wk = 0.0032468 k( 142) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0032468 k( 143) = ( 0.0000000 0.0000000 0.1847826), wk = 0.0032468 k( 144) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0032468 k( 145) = ( 0.0000000 0.0000000 0.1630435), wk = 0.0032468 k( 146) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0032468 k( 147) = ( 0.0000000 0.0000000 0.1413043), wk = 0.0032468 k( 148) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0032468 k( 149) = ( 0.0000000 0.0000000 0.1195652), wk = 0.0032468 k( 150) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0032468 k( 151) = ( 0.0000000 0.0000000 0.0978261), wk = 0.0032468 k( 152) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0032468 k( 153) = ( 0.0000000 0.0000000 0.0760870), wk = 0.0032468 k( 154) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0032468 k( 155) = ( 0.0000000 0.0000000 0.0543478), wk = 0.0032468 k( 156) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0032468 k( 157) = ( 0.0000000 0.0000000 0.0326087), wk = 0.0032468 k( 158) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0032468 k( 159) = ( 0.0000000 0.0000000 0.0108696), wk = 0.0032468 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 162) = ( 0.0044643 0.0044643 0.0044643), wk = 0.0032468 k( 163) = ( 0.0089286 0.0089286 0.0089286), wk = 0.0032468 k( 164) = ( 0.0133929 0.0133929 0.0133929), wk = 0.0032468 k( 165) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0032468 k( 166) = ( 0.0223214 0.0223214 0.0223214), wk = 0.0032468 k( 167) = ( 0.0267857 0.0267857 0.0267857), wk = 0.0032468 k( 168) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0032468 k( 169) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0032468 k( 170) = ( 0.0401786 0.0401786 0.0401786), wk = 0.0032468 k( 171) = ( 0.0446429 0.0446429 0.0446429), wk = 0.0032468 k( 172) = ( 0.0491071 0.0491071 0.0491071), wk = 0.0032468 k( 173) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0032468 k( 174) = ( 0.0580357 0.0580357 0.0580357), wk = 0.0032468 k( 175) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032468 k( 176) = ( 0.0669643 0.0669643 0.0669643), wk = 0.0032468 k( 177) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0032468 k( 178) = ( 0.0758929 0.0758929 0.0758929), wk = 0.0032468 k( 179) = ( 0.0803571 0.0803571 0.0803571), wk = 0.0032468 k( 180) = ( 0.0848214 0.0848214 0.0848214), wk = 0.0032468 k( 181) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0032468 k( 182) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0032468 k( 183) = ( 0.0982143 0.0982143 0.0982143), wk = 0.0032468 k( 184) = ( 0.1026786 0.1026786 0.1026786), wk = 0.0032468 k( 185) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0032468 k( 186) = ( 0.1116071 0.1116071 0.1116071), wk = 0.0032468 k( 187) = ( 0.1160714 0.1160714 0.1160714), wk = 0.0032468 k( 188) = ( 0.1205357 0.1205357 0.1205357), wk = 0.0032468 k( 189) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032468 k( 190) = ( 0.1294643 0.1294643 0.1294643), wk = 0.0032468 k( 191) = ( 0.1339286 0.1339286 0.1339286), wk = 0.0032468 k( 192) = ( 0.1383929 0.1383929 0.1383929), wk = 0.0032468 k( 193) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0032468 k( 194) = ( 0.1473214 0.1473214 0.1473214), wk = 0.0032468 k( 195) = ( 0.1517857 0.1517857 0.1517857), wk = 0.0032468 k( 196) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0032468 k( 197) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0032468 k( 198) = ( 0.1651786 0.1651786 0.1651786), wk = 0.0032468 k( 199) = ( 0.1696429 0.1696429 0.1696429), wk = 0.0032468 k( 200) = ( 0.1741071 0.1741071 0.1741071), wk = 0.0032468 k( 201) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0032468 k( 202) = ( 0.1830357 0.1830357 0.1830357), wk = 0.0032468 k( 203) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032468 k( 204) = ( 0.1919643 0.1919643 0.1919643), wk = 0.0032468 k( 205) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0032468 k( 206) = ( 0.2008929 0.2008929 0.2008929), wk = 0.0032468 k( 207) = ( 0.2053571 0.2053571 0.2053571), wk = 0.0032468 k( 208) = ( 0.2098214 0.2098214 0.2098214), wk = 0.0032468 k( 209) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0032468 k( 210) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0032468 k( 211) = ( 0.2232143 0.2232143 0.2232143), wk = 0.0032468 k( 212) = ( 0.2276786 0.2276786 0.2276786), wk = 0.0032468 k( 213) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0032468 k( 214) = ( 0.2366071 0.2366071 0.2366071), wk = 0.0032468 k( 215) = ( 0.2410714 0.2410714 0.2410714), wk = 0.0032468 k( 216) = ( 0.2455357 0.2455357 0.2455357), wk = 0.0032468 k( 217) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032468 k( 218) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032468 k( 219) = ( 0.2544643 0.2366071 0.2544643), wk = 0.0032468 k( 220) = ( 0.2589286 0.2232143 0.2589286), wk = 0.0032468 k( 221) = ( 0.2633929 0.2098214 0.2633929), wk = 0.0032468 k( 222) = ( 0.2678571 0.1964286 0.2678571), wk = 0.0032468 k( 223) = ( 0.2723214 0.1830357 0.2723214), wk = 0.0032468 k( 224) = ( 0.2767857 0.1696429 0.2767857), wk = 0.0032468 k( 225) = ( 0.2812500 0.1562500 0.2812500), wk = 0.0032468 k( 226) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0032468 k( 227) = ( 0.2901786 0.1294643 0.2901786), wk = 0.0032468 k( 228) = ( 0.2946429 0.1160714 0.2946429), wk = 0.0032468 k( 229) = ( 0.2991071 0.1026786 0.2991071), wk = 0.0032468 k( 230) = ( 0.3035714 0.0892857 0.3035714), wk = 0.0032468 k( 231) = ( 0.3080357 0.0758929 0.3080357), wk = 0.0032468 k( 232) = ( 0.3125000 0.0625000 0.3125000), wk = 0.0032468 k( 233) = ( 0.3169643 0.0491071 0.3169643), wk = 0.0032468 k( 234) = ( 0.3214286 0.0357143 0.3214286), wk = 0.0032468 k( 235) = ( 0.3258929 0.0223214 0.3258929), wk = 0.0032468 k( 236) = ( 0.3303571 0.0089286 0.3303571), wk = 0.0032468 k( 237) = ( 0.3348214 -0.0044643 0.3348214), wk = 0.0032468 k( 238) = ( 0.3392857 -0.0178571 0.3392857), wk = 0.0032468 k( 239) = ( 0.3437500 -0.0312500 0.3437500), wk = 0.0032468 k( 240) = ( 0.3482143 -0.0446429 0.3482143), wk = 0.0032468 k( 241) = ( 0.3526786 -0.0580357 0.3526786), wk = 0.0032468 k( 242) = ( 0.3571429 -0.0714286 0.3571429), wk = 0.0032468 k( 243) = ( 0.3616071 -0.0848214 0.3616071), wk = 0.0032468 k( 244) = ( 0.3660714 -0.0982143 0.3660714), wk = 0.0032468 k( 245) = ( 0.3705357 -0.1116071 0.3705357), wk = 0.0032468 k( 246) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0032468 k( 247) = ( 0.3794643 -0.1383929 0.3794643), wk = 0.0032468 k( 248) = ( 0.3839286 -0.1517857 0.3839286), wk = 0.0032468 k( 249) = ( 0.3883929 -0.1651786 0.3883929), wk = 0.0032468 k( 250) = ( 0.3928571 -0.1785714 0.3928571), wk = 0.0032468 k( 251) = ( 0.3973214 -0.1919643 0.3973214), wk = 0.0032468 k( 252) = ( 0.4017857 -0.2053571 0.4017857), wk = 0.0032468 k( 253) = ( 0.4062500 -0.2187500 0.4062500), wk = 0.0032468 k( 254) = ( 0.4107143 -0.2321429 0.4107143), wk = 0.0032468 k( 255) = ( 0.4151786 -0.2455357 0.4151786), wk = 0.0032468 k( 256) = ( 0.4196429 -0.2589286 0.4196429), wk = 0.0032468 k( 257) = ( 0.4241071 -0.2723214 0.4241071), wk = 0.0032468 k( 258) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0032468 k( 259) = ( 0.4330357 -0.2991071 0.4330357), wk = 0.0032468 k( 260) = ( 0.4375000 -0.3125000 0.4375000), wk = 0.0032468 k( 261) = ( 0.4419643 -0.3258929 0.4419643), wk = 0.0032468 k( 262) = ( 0.4464286 -0.3392857 0.4464286), wk = 0.0032468 k( 263) = ( 0.4508929 -0.3526786 0.4508929), wk = 0.0032468 k( 264) = ( 0.4553571 -0.3660714 0.4553571), wk = 0.0032468 k( 265) = ( 0.4598214 -0.3794643 0.4598214), wk = 0.0032468 k( 266) = ( 0.4642857 -0.3928571 0.4642857), wk = 0.0032468 k( 267) = ( 0.4687500 -0.4062500 0.4687500), wk = 0.0032468 k( 268) = ( 0.4732143 -0.4196429 0.4732143), wk = 0.0032468 k( 269) = ( 0.4776786 -0.4330357 0.4776786), wk = 0.0032468 k( 270) = ( 0.4821429 -0.4464286 0.4821429), wk = 0.0032468 k( 271) = ( 0.4866071 -0.4598214 0.4866071), wk = 0.0032468 k( 272) = ( 0.4910714 -0.4732143 0.4910714), wk = 0.0032468 k( 273) = ( 0.4955357 -0.4866071 0.4955357), wk = 0.0032468 k( 274) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0032468 k( 275) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032468 k( 276) = ( 0.2424242 0.2424242 0.2575758), wk = 0.0032468 k( 277) = ( 0.2348485 0.2348485 0.2651515), wk = 0.0032468 k( 278) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0032468 k( 279) = ( 0.2196970 0.2196970 0.2803030), wk = 0.0032468 k( 280) = ( 0.2121212 0.2121212 0.2878788), wk = 0.0032468 k( 281) = ( 0.2045454 0.2045455 0.2954545), wk = 0.0032468 k( 282) = ( 0.1969697 0.1969697 0.3030303), wk = 0.0032468 k( 283) = ( 0.1893939 0.1893939 0.3106061), wk = 0.0032468 k( 284) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0032468 k( 285) = ( 0.1742424 0.1742424 0.3257576), wk = 0.0032468 k( 286) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0032468 k( 287) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0032468 k( 288) = ( 0.1515151 0.1515151 0.3484849), wk = 0.0032468 k( 289) = ( 0.1439394 0.1439394 0.3560606), wk = 0.0032468 k( 290) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0032468 k( 291) = ( 0.1287879 0.1287879 0.3712121), wk = 0.0032468 k( 292) = ( 0.1212121 0.1212121 0.3787879), wk = 0.0032468 k( 293) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0032468 k( 294) = ( 0.1060606 0.1060606 0.3939394), wk = 0.0032468 k( 295) = ( 0.0984848 0.0984848 0.4015152), wk = 0.0032468 k( 296) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0032468 k( 297) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0032468 k( 298) = ( 0.0757576 0.0757576 0.4242424), wk = 0.0032468 k( 299) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0032468 k( 300) = ( 0.0606061 0.0606061 0.4393939), wk = 0.0032468 k( 301) = ( 0.0530303 0.0530303 0.4469697), wk = 0.0032468 k( 302) = ( 0.0454546 0.0454545 0.4545455), wk = 0.0032468 k( 303) = ( 0.0378788 0.0378788 0.4621212), wk = 0.0032468 k( 304) = ( 0.0303030 0.0303030 0.4696970), wk = 0.0032468 k( 305) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0032468 k( 306) = ( 0.0151515 0.0151515 0.4848485), wk = 0.0032468 k( 307) = ( 0.0075758 0.0075758 0.4924242), wk = 0.0032468 k( 308) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 Dense grid: 28075 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 104, 18) NL pseudopotentials 0.03 Mb ( 52, 34) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 781) G-vector shells 0.00 Mb ( 183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 104, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Sr.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.6 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 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 1.9 secs Computing kpt #: 7 total cpu time spent up to now is 2.0 secs Computing kpt #: 8 total cpu time spent up to now is 2.1 secs Computing kpt #: 9 total cpu time spent up to now is 2.1 secs Computing kpt #: 10 total cpu time spent up to now is 2.2 secs Computing kpt #: 11 total cpu time spent up to now is 2.3 secs Computing kpt #: 12 total cpu time spent up to now is 2.4 secs Computing kpt #: 13 total cpu time spent up to now is 2.5 secs Computing kpt #: 14 total cpu time spent up to now is 2.6 secs Computing kpt #: 15 total cpu time spent up to now is 2.7 secs Computing kpt #: 16 total cpu time spent up to now is 2.8 secs Computing kpt #: 17 total cpu time spent up to now is 2.8 secs Computing kpt #: 18 total cpu time spent up to now is 2.9 secs Computing kpt #: 19 total cpu time spent up to now is 3.0 secs Computing kpt #: 20 total cpu time spent up to now is 3.1 secs Computing kpt #: 21 total cpu time spent up to now is 3.2 secs Computing kpt #: 22 total cpu time spent up to now is 3.3 secs Computing kpt #: 23 total cpu time spent up to now is 3.4 secs Computing kpt #: 24 total cpu time spent up to now is 3.4 secs Computing kpt #: 25 total cpu time spent up to now is 3.5 secs Computing kpt #: 26 total cpu time spent up to now is 3.6 secs Computing kpt #: 27 total cpu time spent up to now is 3.7 secs Computing kpt #: 28 total cpu time spent up to now is 3.8 secs Computing kpt #: 29 total cpu time spent up to now is 3.9 secs Computing kpt #: 30 total cpu time spent up to now is 4.0 secs Computing kpt #: 31 total cpu time spent up to now is 4.1 secs Computing kpt #: 32 total cpu time spent up to now is 4.2 secs Computing kpt #: 33 total cpu time spent up to now is 4.2 secs Computing kpt #: 34 total cpu time spent up to now is 4.3 secs Computing kpt #: 35 total cpu time spent up to now is 4.4 secs Computing kpt #: 36 total cpu time spent up to now is 4.5 secs Computing kpt #: 37 total cpu time spent up to now is 4.6 secs Computing kpt #: 38 total cpu time spent up to now is 4.7 secs Computing kpt #: 39 total cpu time spent up to now is 4.8 secs Computing kpt #: 40 total cpu time spent up to now is 4.8 secs Computing kpt #: 41 total cpu time spent up to now is 4.9 secs Computing kpt #: 42 total cpu time spent up to now is 5.0 secs Computing kpt #: 43 total cpu time spent up to now is 5.0 secs Computing kpt #: 44 total cpu time spent up to now is 5.1 secs Computing kpt #: 45 total cpu time spent up to now is 5.2 secs Computing kpt #: 46 total cpu time spent up to now is 5.3 secs Computing kpt #: 47 total cpu time spent up to now is 5.3 secs Computing kpt #: 48 total cpu time spent up to now is 5.4 secs Computing kpt #: 49 total cpu time spent up to now is 5.5 secs Computing kpt #: 50 total cpu time spent up to now is 5.6 secs Computing kpt #: 51 total cpu time spent up to now is 5.6 secs Computing kpt #: 52 total cpu time spent up to now is 5.7 secs Computing kpt #: 53 total cpu time spent up to now is 5.8 secs Computing kpt #: 54 total cpu time spent up to now is 5.8 secs Computing kpt #: 55 total cpu time spent up to now is 5.9 secs Computing kpt #: 56 total cpu time spent up to now is 6.0 secs Computing kpt #: 57 total cpu time spent up to now is 6.0 secs Computing kpt #: 58 total cpu time spent up to now is 6.1 secs Computing kpt #: 59 total cpu time spent up to now is 6.2 secs Computing kpt #: 60 total cpu time spent up to now is 6.3 secs Computing kpt #: 61 total cpu time spent up to now is 6.3 secs Computing kpt #: 62 total cpu time spent up to now is 6.4 secs Computing kpt #: 63 total cpu time spent up to now is 6.5 secs Computing kpt #: 64 total cpu time spent up to now is 6.5 secs Computing kpt #: 65 total cpu time spent up to now is 6.6 secs Computing kpt #: 66 total cpu time spent up to now is 6.7 secs Computing kpt #: 67 total cpu time spent up to now is 6.7 secs Computing kpt #: 68 total cpu time spent up to now is 6.8 secs Computing kpt #: 69 total cpu time spent up to now is 6.9 secs Computing kpt #: 70 total cpu time spent up to now is 6.9 secs Computing kpt #: 71 total cpu time spent up to now is 7.0 secs Computing kpt #: 72 total cpu time spent up to now is 7.1 secs Computing kpt #: 73 total cpu time spent up to now is 7.1 secs Computing kpt #: 74 total cpu time spent up to now is 7.2 secs Computing kpt #: 75 total cpu time spent up to now is 7.3 secs Computing kpt #: 76 total cpu time spent up to now is 7.4 secs Computing kpt #: 77 total cpu time spent up to now is 7.4 secs Computing kpt #: 78 total cpu time spent up to now is 7.5 secs Computing kpt #: 79 total cpu time spent up to now is 7.6 secs Computing kpt #: 80 total cpu time spent up to now is 7.6 secs Computing kpt #: 81 total cpu time spent up to now is 7.7 secs Computing kpt #: 82 total cpu time spent up to now is 7.8 secs Computing kpt #: 83 total cpu time spent up to now is 7.8 secs Computing kpt #: 84 total cpu time spent up to now is 7.9 secs Computing kpt #: 85 total cpu time spent up to now is 8.0 secs Computing kpt #: 86 total cpu time spent up to now is 8.0 secs Computing kpt #: 87 total cpu time spent up to now is 8.1 secs Computing kpt #: 88 total cpu time spent up to now is 8.2 secs Computing kpt #: 89 total cpu time spent up to now is 8.2 secs Computing kpt #: 90 total cpu time spent up to now is 8.3 secs Computing kpt #: 91 total cpu time spent up to now is 8.4 secs Computing kpt #: 92 total cpu time spent up to now is 8.4 secs Computing kpt #: 93 total cpu time spent up to now is 8.5 secs Computing kpt #: 94 total cpu time spent up to now is 8.6 secs Computing kpt #: 95 total cpu time spent up to now is 8.6 secs Computing kpt #: 96 total cpu time spent up to now is 8.7 secs Computing kpt #: 97 total cpu time spent up to now is 8.8 secs Computing kpt #: 98 total cpu time spent up to now is 8.9 secs Computing kpt #: 99 total cpu time spent up to now is 8.9 secs Computing kpt #: 100 total cpu time spent up to now is 9.0 secs Computing kpt #: 101 total cpu time spent up to now is 9.1 secs Computing kpt #: 102 total cpu time spent up to now is 9.2 secs Computing kpt #: 103 total cpu time spent up to now is 9.2 secs Computing kpt #: 104 total cpu time spent up to now is 9.3 secs Computing kpt #: 105 total cpu time spent up to now is 9.4 secs Computing kpt #: 106 total cpu time spent up to now is 9.5 secs Computing kpt #: 107 total cpu time spent up to now is 9.6 secs Computing kpt #: 108 total cpu time spent up to now is 9.7 secs Computing kpt #: 109 total cpu time spent up to now is 9.8 secs Computing kpt #: 110 total cpu time spent up to now is 9.8 secs Computing kpt #: 111 total cpu time spent up to now is 9.9 secs Computing kpt #: 112 total cpu time spent up to now is 10.0 secs Computing kpt #: 113 total cpu time spent up to now is 10.1 secs Computing kpt #: 114 total cpu time spent up to now is 10.2 secs Computing kpt #: 115 total cpu time spent up to now is 10.3 secs Computing kpt #: 116 total cpu time spent up to now is 10.4 secs Computing kpt #: 117 total cpu time spent up to now is 10.5 secs Computing kpt #: 118 total cpu time spent up to now is 10.6 secs Computing kpt #: 119 total cpu time spent up to now is 10.7 secs Computing kpt #: 120 total cpu time spent up to now is 10.8 secs Computing kpt #: 121 total cpu time spent up to now is 10.8 secs Computing kpt #: 122 total cpu time spent up to now is 10.9 secs Computing kpt #: 123 total cpu time spent up to now is 11.0 secs Computing kpt #: 124 total cpu time spent up to now is 11.1 secs Computing kpt #: 125 total cpu time spent up to now is 11.2 secs Computing kpt #: 126 total cpu time spent up to now is 11.3 secs Computing kpt #: 127 total cpu time spent up to now is 11.4 secs Computing kpt #: 128 total cpu time spent up to now is 11.5 secs Computing kpt #: 129 total cpu time spent up to now is 11.6 secs Computing kpt #: 130 total cpu time spent up to now is 11.7 secs Computing kpt #: 131 total cpu time spent up to now is 11.8 secs Computing kpt #: 132 total cpu time spent up to now is 11.8 secs Computing kpt #: 133 total cpu time spent up to now is 11.9 secs Computing kpt #: 134 total cpu time spent up to now is 12.0 secs Computing kpt #: 135 total cpu time spent up to now is 12.1 secs Computing kpt #: 136 total cpu time spent up to now is 12.2 secs Computing kpt #: 137 total cpu time spent up to now is 12.3 secs Computing kpt #: 138 total cpu time spent up to now is 12.4 secs Computing kpt #: 139 total cpu time spent up to now is 12.4 secs Computing kpt #: 140 total cpu time spent up to now is 12.5 secs Computing kpt #: 141 total cpu time spent up to now is 12.6 secs Computing kpt #: 142 total cpu time spent up to now is 12.7 secs Computing kpt #: 143 total cpu time spent up to now is 12.8 secs Computing kpt #: 144 total cpu time spent up to now is 12.9 secs Computing kpt #: 145 total cpu time spent up to now is 12.9 secs Computing kpt #: 146 total cpu time spent up to now is 13.0 secs Computing kpt #: 147 total cpu time spent up to now is 13.1 secs Computing kpt #: 148 total cpu time spent up to now is 13.2 secs Computing kpt #: 149 total cpu time spent up to now is 13.3 secs Computing kpt #: 150 total cpu time spent up to now is 13.4 secs Computing kpt #: 151 total cpu time spent up to now is 13.5 secs Computing kpt #: 152 total cpu time spent up to now is 13.6 secs Computing kpt #: 153 total cpu time spent up to now is 13.7 secs Computing kpt #: 154 total cpu time spent up to now is 13.7 secs Computing kpt #: 155 total cpu time spent up to now is 13.9 secs Computing kpt #: 156 total cpu time spent up to now is 14.0 secs Computing kpt #: 157 total cpu time spent up to now is 14.0 secs Computing kpt #: 158 total cpu time spent up to now is 14.2 secs Computing kpt #: 159 total cpu time spent up to now is 14.3 secs Computing kpt #: 160 total cpu time spent up to now is 14.4 secs Computing kpt #: 161 total cpu time spent up to now is 14.4 secs Computing kpt #: 162 total cpu time spent up to now is 14.5 secs Computing kpt #: 163 total cpu time spent up to now is 14.6 secs Computing kpt #: 164 total cpu time spent up to now is 14.7 secs Computing kpt #: 165 total cpu time spent up to now is 14.8 secs Computing kpt #: 166 total cpu time spent up to now is 14.9 secs Computing kpt #: 167 total cpu time spent up to now is 15.0 secs Computing kpt #: 168 total cpu time spent up to now is 15.1 secs Computing kpt #: 169 total cpu time spent up to now is 15.2 secs Computing kpt #: 170 total cpu time spent up to now is 15.3 secs Computing kpt #: 171 total cpu time spent up to now is 15.4 secs Computing kpt #: 172 total cpu time spent up to now is 15.4 secs Computing kpt #: 173 total cpu time spent up to now is 15.5 secs Computing kpt #: 174 total cpu time spent up to now is 15.6 secs Computing kpt #: 175 total cpu time spent up to now is 15.7 secs Computing kpt #: 176 total cpu time spent up to now is 15.8 secs Computing kpt #: 177 total cpu time spent up to now is 15.9 secs Computing kpt #: 178 total cpu time spent up to now is 16.0 secs Computing kpt #: 179 total cpu time spent up to now is 16.1 secs Computing kpt #: 180 total cpu time spent up to now is 16.2 secs Computing kpt #: 181 total cpu time spent up to now is 16.3 secs Computing kpt #: 182 total cpu time spent up to now is 16.4 secs Computing kpt #: 183 total cpu time spent up to now is 16.5 secs Computing kpt #: 184 total cpu time spent up to now is 16.6 secs Computing kpt #: 185 total cpu time spent up to now is 16.7 secs Computing kpt #: 186 total cpu time spent up to now is 16.8 secs Computing kpt #: 187 total cpu time spent up to now is 16.9 secs Computing kpt #: 188 total cpu time spent up to now is 17.0 secs Computing kpt #: 189 total cpu time spent up to now is 17.1 secs Computing kpt #: 190 total cpu time spent up to now is 17.2 secs Computing kpt #: 191 total cpu time spent up to now is 17.3 secs Computing kpt #: 192 total cpu time spent up to now is 17.4 secs Computing kpt #: 193 total cpu time spent up to now is 17.5 secs Computing kpt #: 194 total cpu time spent up to now is 17.6 secs Computing kpt #: 195 total cpu time spent up to now is 17.7 secs Computing kpt #: 196 total cpu time spent up to now is 17.8 secs Computing kpt #: 197 total cpu time spent up to now is 17.8 secs Computing kpt #: 198 total cpu time spent up to now is 17.9 secs Computing kpt #: 199 total cpu time spent up to now is 18.0 secs Computing kpt #: 200 total cpu time spent up to now is 18.1 secs Computing kpt #: 201 total cpu time spent up to now is 18.2 secs Computing kpt #: 202 total cpu time spent up to now is 18.3 secs Computing kpt #: 203 total cpu time spent up to now is 18.4 secs Computing kpt #: 204 total cpu time spent up to now is 18.5 secs Computing kpt #: 205 total cpu time spent up to now is 18.7 secs Computing kpt #: 206 total cpu time spent up to now is 18.8 secs Computing kpt #: 207 total cpu time spent up to now is 18.9 secs Computing kpt #: 208 total cpu time spent up to now is 19.0 secs Computing kpt #: 209 total cpu time spent up to now is 19.1 secs Computing kpt #: 210 total cpu time spent up to now is 19.2 secs Computing kpt #: 211 total cpu time spent up to now is 19.3 secs Computing kpt #: 212 total cpu time spent up to now is 19.4 secs Computing kpt #: 213 total cpu time spent up to now is 19.6 secs Computing kpt #: 214 total cpu time spent up to now is 19.7 secs Computing kpt #: 215 total cpu time spent up to now is 19.8 secs Computing kpt #: 216 total cpu time spent up to now is 19.9 secs Computing kpt #: 217 total cpu time spent up to now is 20.0 secs Computing kpt #: 218 total cpu time spent up to now is 20.0 secs Computing kpt #: 219 total cpu time spent up to now is 20.1 secs Computing kpt #: 220 total cpu time spent up to now is 20.2 secs Computing kpt #: 221 total cpu time spent up to now is 20.3 secs Computing kpt #: 222 total cpu time spent up to now is 20.5 secs Computing kpt #: 223 total cpu time spent up to now is 20.6 secs Computing kpt #: 224 total cpu time spent up to now is 20.7 secs Computing kpt #: 225 total cpu time spent up to now is 20.8 secs Computing kpt #: 226 total cpu time spent up to now is 20.9 secs Computing kpt #: 227 total cpu time spent up to now is 21.0 secs Computing kpt #: 228 total cpu time spent up to now is 21.1 secs Computing kpt #: 229 total cpu time spent up to now is 21.2 secs Computing kpt #: 230 total cpu time spent up to now is 21.3 secs Computing kpt #: 231 total cpu time spent up to now is 21.4 secs Computing kpt #: 232 total cpu time spent up to now is 21.5 secs Computing kpt #: 233 total cpu time spent up to now is 21.6 secs Computing kpt #: 234 total cpu time spent up to now is 21.7 secs Computing kpt #: 235 total cpu time spent up to now is 21.8 secs Computing kpt #: 236 total cpu time spent up to now is 21.9 secs Computing kpt #: 237 total cpu time spent up to now is 22.0 secs Computing kpt #: 238 total cpu time spent up to now is 22.1 secs Computing kpt #: 239 total cpu time spent up to now is 22.1 secs Computing kpt #: 240 total cpu time spent up to now is 22.2 secs Computing kpt #: 241 total cpu time spent up to now is 22.3 secs Computing kpt #: 242 total cpu time spent up to now is 22.4 secs Computing kpt #: 243 total cpu time spent up to now is 22.5 secs Computing kpt #: 244 total cpu time spent up to now is 22.5 secs Computing kpt #: 245 total cpu time spent up to now is 22.6 secs Computing kpt #: 246 total cpu time spent up to now is 22.7 secs Computing kpt #: 247 total cpu time spent up to now is 22.8 secs Computing kpt #: 248 total cpu time spent up to now is 22.8 secs Computing kpt #: 249 total cpu time spent up to now is 22.9 secs Computing kpt #: 250 total cpu time spent up to now is 23.0 secs Computing kpt #: 251 total cpu time spent up to now is 23.0 secs Computing kpt #: 252 total cpu time spent up to now is 23.1 secs Computing kpt #: 253 total cpu time spent up to now is 23.1 secs Computing kpt #: 254 total cpu time spent up to now is 23.2 secs Computing kpt #: 255 total cpu time spent up to now is 23.3 secs Computing kpt #: 256 total cpu time spent up to now is 23.3 secs Computing kpt #: 257 total cpu time spent up to now is 23.4 secs Computing kpt #: 258 total cpu time spent up to now is 23.5 secs Computing kpt #: 259 total cpu time spent up to now is 23.5 secs Computing kpt #: 260 total cpu time spent up to now is 23.6 secs Computing kpt #: 261 total cpu time spent up to now is 23.7 secs Computing kpt #: 262 total cpu time spent up to now is 23.7 secs Computing kpt #: 263 total cpu time spent up to now is 23.8 secs Computing kpt #: 264 total cpu time spent up to now is 23.8 secs Computing kpt #: 265 total cpu time spent up to now is 23.9 secs Computing kpt #: 266 total cpu time spent up to now is 24.0 secs Computing kpt #: 267 total cpu time spent up to now is 24.0 secs Computing kpt #: 268 total cpu time spent up to now is 24.1 secs Computing kpt #: 269 total cpu time spent up to now is 24.2 secs Computing kpt #: 270 total cpu time spent up to now is 24.2 secs Computing kpt #: 271 total cpu time spent up to now is 24.3 secs Computing kpt #: 272 total cpu time spent up to now is 24.3 secs Computing kpt #: 273 total cpu time spent up to now is 24.4 secs Computing kpt #: 274 total cpu time spent up to now is 24.5 secs Computing kpt #: 275 total cpu time spent up to now is 24.5 secs Computing kpt #: 276 total cpu time spent up to now is 24.6 secs Computing kpt #: 277 total cpu time spent up to now is 24.7 secs Computing kpt #: 278 total cpu time spent up to now is 24.8 secs Computing kpt #: 279 total cpu time spent up to now is 24.9 secs Computing kpt #: 280 total cpu time spent up to now is 25.0 secs Computing kpt #: 281 total cpu time spent up to now is 25.1 secs Computing kpt #: 282 total cpu time spent up to now is 25.2 secs Computing kpt #: 283 total cpu time spent up to now is 25.3 secs Computing kpt #: 284 total cpu time spent up to now is 25.4 secs Computing kpt #: 285 total cpu time spent up to now is 25.5 secs Computing kpt #: 286 total cpu time spent up to now is 25.6 secs Computing kpt #: 287 total cpu time spent up to now is 25.7 secs Computing kpt #: 288 total cpu time spent up to now is 25.8 secs Computing kpt #: 289 total cpu time spent up to now is 25.9 secs Computing kpt #: 290 total cpu time spent up to now is 26.0 secs Computing kpt #: 291 total cpu time spent up to now is 26.0 secs Computing kpt #: 292 total cpu time spent up to now is 26.1 secs Computing kpt #: 293 total cpu time spent up to now is 26.2 secs Computing kpt #: 294 total cpu time spent up to now is 26.4 secs Computing kpt #: 295 total cpu time spent up to now is 26.5 secs Computing kpt #: 296 total cpu time spent up to now is 26.6 secs Computing kpt #: 297 total cpu time spent up to now is 26.7 secs Computing kpt #: 298 total cpu time spent up to now is 26.8 secs Computing kpt #: 299 total cpu time spent up to now is 26.9 secs Computing kpt #: 300 total cpu time spent up to now is 27.0 secs Computing kpt #: 301 total cpu time spent up to now is 27.1 secs Computing kpt #: 302 total cpu time spent up to now is 27.2 secs Computing kpt #: 303 total cpu time spent up to now is 27.3 secs Computing kpt #: 304 total cpu time spent up to now is 27.4 secs Computing kpt #: 305 total cpu time spent up to now is 27.5 secs Computing kpt #: 306 total cpu time spent up to now is 27.6 secs Computing kpt #: 307 total cpu time spent up to now is 27.7 secs Computing kpt #: 308 total cpu time spent up to now is 27.8 secs ethr = 1.00E-07, avg # of iterations = 18.8 total cpu time spent up to now is 27.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1601 PWs) bands (ev): -31.8714 -31.8714 -14.5656 -14.5656 -13.4016 -13.4016 -13.4016 -13.4016 1.2304 1.2304 7.1117 7.1117 7.1117 7.1117 7.1462 7.1462 8.3870 8.3870 k = 0.0077-0.0054 0.0094 ( 1617 PWs) bands (ev): -31.8714 -31.8714 -14.5657 -14.5657 -13.4017 -13.4017 -13.4017 -13.4017 1.2323 1.2323 7.1106 7.1106 7.1120 7.1120 7.1458 7.1458 8.3823 8.3824 k = 0.0154-0.0109 0.0188 ( 1637 PWs) bands (ev): -31.8713 -31.8713 -14.5659 -14.5659 -13.4021 -13.4021 -13.4019 -13.4019 1.2381 1.2381 7.1075 7.1075 7.1126 7.1126 7.1453 7.1453 8.3684 8.3684 k = 0.0231-0.0163 0.0283 ( 1637 PWs) bands (ev): -31.8712 -31.8712 -14.5663 -14.5663 -13.4027 -13.4027 -13.4022 -13.4022 1.2478 1.2478 7.1025 7.1025 7.1125 7.1125 7.1457 7.1457 8.3454 8.3454 k = 0.0308-0.0218 0.0377 ( 1645 PWs) bands (ev): -31.8711 -31.8711 -14.5668 -14.5668 -13.4035 -13.4035 -13.4027 -13.4027 1.2613 1.2613 7.0956 7.0956 7.1099 7.1099 7.1486 7.1486 8.3137 8.3137 k = 0.0385-0.0272 0.0471 ( 1645 PWs) bands (ev): -31.8710 -31.8710 -14.5675 -14.5675 -13.4046 -13.4046 -13.4034 -13.4034 1.2787 1.2787 7.0868 7.0868 7.1043 7.1043 7.1551 7.1551 8.2738 8.2738 k = 0.0462-0.0326 0.0565 ( 1645 PWs) bands (ev): -31.8709 -31.8709 -14.5684 -14.5684 -13.4059 -13.4059 -13.4041 -13.4041 1.2999 1.2999 7.0765 7.0765 7.0959 7.0959 7.1647 7.1647 8.2264 8.2264 k = 0.0538-0.0381 0.0659 ( 1661 PWs) bands (ev): -31.8707 -31.8707 -14.5693 -14.5693 -13.4074 -13.4074 -13.4050 -13.4050 1.3248 1.3248 7.0646 7.0646 7.0853 7.0853 7.1771 7.1771 8.1720 8.1720 k = 0.0615-0.0435 0.0754 ( 1653 PWs) bands (ev): -31.8705 -31.8705 -14.5705 -14.5705 -13.4091 -13.4091 -13.4061 -13.4061 1.3535 1.3535 7.0515 7.0515 7.0730 7.0730 7.1919 7.1919 8.1114 8.1114 k = 0.0692-0.0490 0.0848 ( 1653 PWs) bands (ev): -31.8703 -31.8703 -14.5717 -14.5717 -13.4110 -13.4110 -13.4073 -13.4073 1.3860 1.3860 7.0372 7.0372 7.0595 7.0595 7.2091 7.2091 8.0452 8.0452 k = 0.0769-0.0544 0.0942 ( 1653 PWs) bands (ev): -31.8700 -31.8700 -14.5731 -14.5731 -13.4131 -13.4131 -13.4086 -13.4086 1.4221 1.4221 7.0221 7.0221 7.0449 7.0449 7.2283 7.2283 7.9741 7.9741 k = 0.0846-0.0598 0.1036 ( 1653 PWs) bands (ev): -31.8697 -31.8697 -14.5746 -14.5746 -13.4153 -13.4153 -13.4100 -13.4100 1.4618 1.4618 7.0063 7.0063 7.0297 7.0297 7.2497 7.2497 7.8988 7.8988 k = 0.0923-0.0653 0.1131 ( 1653 PWs) bands (ev): -31.8694 -31.8694 -14.5762 -14.5762 -13.4178 -13.4178 -13.4115 -13.4115 1.5051 1.5051 6.9900 6.9900 7.0139 7.0139 7.2730 7.2730 7.8198 7.8198 k = 0.1000-0.0707 0.1225 ( 1661 PWs) bands (ev): -31.8691 -31.8691 -14.5780 -14.5780 -13.4204 -13.4204 -13.4132 -13.4132 1.5519 1.5519 6.9735 6.9735 6.9979 6.9979 7.2983 7.2983 7.7379 7.7379 k = 0.1077-0.0761 0.1319 ( 1657 PWs) bands (ev): -31.8687 -31.8687 -14.5799 -14.5799 -13.4232 -13.4232 -13.4150 -13.4150 1.6022 1.6022 6.9570 6.9570 6.9820 6.9820 7.3255 7.3255 7.6536 7.6536 k = 0.1154-0.0816 0.1413 ( 1649 PWs) bands (ev): -31.8684 -31.8684 -14.5818 -14.5818 -13.4260 -13.4260 -13.4169 -13.4169 1.6559 1.6559 6.9407 6.9407 6.9662 6.9662 7.3542 7.3542 7.5676 7.5676 k = 0.1231-0.0870 0.1507 ( 1649 PWs) bands (ev): -31.8680 -31.8680 -14.5839 -14.5839 -13.4291 -13.4291 -13.4189 -13.4189 1.7129 1.7129 6.9248 6.9248 6.9508 6.9508 7.3831 7.3831 7.4818 7.4818 k = 0.1308-0.0925 0.1602 ( 1649 PWs) bands (ev): -31.8676 -31.8676 -14.5860 -14.5860 -13.4322 -13.4322 -13.4211 -13.4211 1.7731 1.7731 6.9094 6.9094 6.9361 6.9361 7.3779 7.3779 7.4307 7.4307 k = 0.1385-0.0979 0.1696 ( 1657 PWs) bands (ev): -31.8672 -31.8672 -14.5883 -14.5883 -13.4354 -13.4354 -13.4233 -13.4233 1.8365 1.8365 6.8949 6.8949 6.9221 6.9221 7.2948 7.2948 7.4586 7.4586 k = 0.1462-0.1033 0.1790 ( 1661 PWs) bands (ev): -31.8667 -31.8667 -14.5906 -14.5906 -13.4387 -13.4387 -13.4256 -13.4256 1.9030 1.9030 6.8813 6.8813 6.9092 6.9092 7.2052 7.2052 7.4944 7.4944 k = 0.1538-0.1088 0.1884 ( 1669 PWs) bands (ev): -31.8663 -31.8663 -14.5930 -14.5930 -13.4420 -13.4420 -13.4280 -13.4280 1.9724 1.9724 6.8688 6.8688 6.8973 6.8973 7.1147 7.1147 7.5327 7.5327 k = 0.1615-0.1142 0.1978 ( 1669 PWs) bands (ev): -31.8658 -31.8658 -14.5954 -14.5954 -13.4454 -13.4454 -13.4305 -13.4305 2.0448 2.0448 6.8577 6.8577 6.8865 6.8865 7.0243 7.0243 7.5729 7.5729 k = 0.1692-0.1197 0.2073 ( 1669 PWs) bands (ev): -31.8653 -31.8653 -14.5979 -14.5979 -13.4488 -13.4488 -13.4331 -13.4331 2.1199 2.1199 6.8479 6.8479 6.8760 6.8760 6.9352 6.9352 7.6149 7.6149 k = 0.1769-0.1251 0.2167 ( 1669 PWs) bands (ev): -31.8649 -31.8649 -14.6004 -14.6004 -13.4523 -13.4523 -13.4358 -13.4358 2.1977 2.1977 6.8377 6.8377 6.8397 6.8397 6.8760 6.8760 7.6586 7.6586 k = 0.1846-0.1305 0.2261 ( 1665 PWs) bands (ev): -31.8644 -31.8644 -14.6030 -14.6030 -13.4558 -13.4558 -13.4385 -13.4385 2.2780 2.2780 6.7515 6.7515 6.8332 6.8332 6.8673 6.8673 7.7040 7.7040 k = 0.1923-0.1360 0.2355 ( 1665 PWs) bands (ev): -31.8639 -31.8639 -14.6056 -14.6056 -13.4593 -13.4593 -13.4413 -13.4413 2.3608 2.3608 6.6634 6.6634 6.8285 6.8285 6.8630 6.8630 7.7509 7.7509 k = 0.2000-0.1414 0.2449 ( 1665 PWs) bands (ev): -31.8633 -31.8633 -14.6082 -14.6082 -13.4627 -13.4627 -13.4442 -13.4442 2.4458 2.4458 6.5759 6.5759 6.8257 6.8257 6.8611 6.8611 7.7994 7.7994 k = 0.2077-0.1469 0.2544 ( 1657 PWs) bands (ev): -31.8628 -31.8628 -14.6108 -14.6108 -13.4661 -13.4661 -13.4471 -13.4471 2.5330 2.5330 6.4896 6.4896 6.8250 6.8250 6.8613 6.8613 7.8493 7.8493 k = 0.2154-0.1523 0.2638 ( 1657 PWs) bands (ev): -31.8623 -31.8623 -14.6134 -14.6134 -13.4695 -13.4695 -13.4501 -13.4501 2.6222 2.6222 6.4044 6.4044 6.8262 6.8262 6.8637 6.8637 7.9006 7.9006 k = 0.2231-0.1577 0.2732 ( 1673 PWs) bands (ev): -31.8618 -31.8618 -14.6160 -14.6160 -13.4729 -13.4729 -13.4531 -13.4531 2.7131 2.7131 6.3207 6.3207 6.8297 6.8297 6.8683 6.8683 7.9532 7.9532 k = 0.2308-0.1632 0.2826 ( 1673 PWs) bands (ev): -31.8613 -31.8613 -14.6187 -14.6187 -13.4762 -13.4762 -13.4561 -13.4561 2.8057 2.8057 6.2385 6.2385 6.8354 6.8354 6.8752 6.8752 8.0071 8.0071 k = 0.2385-0.1686 0.2921 ( 1681 PWs) bands (ev): -31.8607 -31.8607 -14.6213 -14.6213 -13.4794 -13.4794 -13.4592 -13.4592 2.8997 2.8997 6.1578 6.1578 6.8433 6.8433 6.8845 6.8845 8.0621 8.0621 k = 0.2462-0.1741 0.3015 ( 1681 PWs) bands (ev): -31.8602 -31.8602 -14.6238 -14.6238 -13.4826 -13.4826 -13.4623 -13.4623 2.9950 2.9950 6.0789 6.0789 6.8536 6.8536 6.8962 6.8962 8.1182 8.1182 k = 0.2538-0.1795 0.3109 ( 1681 PWs) bands (ev): -31.8597 -31.8597 -14.6264 -14.6264 -13.4856 -13.4856 -13.4654 -13.4654 3.0911 3.0911 6.0018 6.0018 6.8663 6.8663 6.9104 6.9104 8.1753 8.1753 k = 0.2615-0.1849 0.3203 ( 1681 PWs) bands (ev): -31.8592 -31.8592 -14.6289 -14.6289 -13.4886 -13.4886 -13.4685 -13.4685 3.1880 3.1880 5.9265 5.9265 6.8814 6.8814 6.9270 6.9270 8.2332 8.2332 k = 0.2692-0.1904 0.3297 ( 1673 PWs) bands (ev): -31.8587 -31.8587 -14.6314 -14.6314 -13.4915 -13.4915 -13.4716 -13.4716 3.2854 3.2854 5.8531 5.8531 6.8989 6.8989 6.9461 6.9461 8.2920 8.2920 k = 0.2769-0.1958 0.3392 ( 1673 PWs) bands (ev): -31.8582 -31.8582 -14.6338 -14.6338 -13.4943 -13.4943 -13.4746 -13.4746 3.3828 3.3828 5.7817 5.7817 6.9189 6.9189 6.9678 6.9678 8.2395 8.2395 k = 0.2846-0.2013 0.3486 ( 1681 PWs) bands (ev): -31.8577 -31.8577 -14.6362 -14.6362 -13.4970 -13.4970 -13.4777 -13.4777 3.4800 3.4800 5.7123 5.7123 6.9414 6.9414 6.9921 6.9921 8.1580 8.1580 k = 0.2923-0.2067 0.3580 ( 1673 PWs) bands (ev): -31.8572 -31.8572 -14.6385 -14.6385 -13.4996 -13.4996 -13.4807 -13.4807 3.5765 3.5765 5.6451 5.6451 6.9664 6.9664 7.0189 7.0189 8.0780 8.0780 k = 0.3000-0.2121 0.3674 ( 1673 PWs) bands (ev): -31.8567 -31.8567 -14.6408 -14.6408 -13.5020 -13.5020 -13.4838 -13.4838 3.6720 3.6720 5.5800 5.5800 6.9938 6.9938 7.0483 7.0483 8.0006 8.0006 k = 0.3077-0.2176 0.3768 ( 1681 PWs) bands (ev): -31.8562 -31.8562 -14.6430 -14.6430 -13.5044 -13.5044 -13.4867 -13.4867 3.7660 3.7660 5.5170 5.5170 7.0237 7.0237 7.0802 7.0802 7.9271 7.9271 k = 0.3154-0.2230 0.3863 ( 1681 PWs) bands (ev): -31.8558 -31.8558 -14.6451 -14.6451 -13.5066 -13.5066 -13.4897 -13.4897 3.8580 3.8580 5.4563 5.4563 7.0560 7.0560 7.1147 7.1147 7.8583 7.8583 k = 0.3231-0.2284 0.3957 ( 1681 PWs) bands (ev): -31.8553 -31.8553 -14.6472 -14.6472 -13.5087 -13.5087 -13.4925 -13.4925 3.9475 3.9475 5.3978 5.3978 7.0908 7.0908 7.1518 7.1518 7.7955 7.7955 k = 0.3308-0.2339 0.4051 ( 1681 PWs) bands (ev): -31.8549 -31.8549 -14.6492 -14.6492 -13.5107 -13.5107 -13.4953 -13.4953 4.0339 4.0339 5.3416 5.3416 7.1278 7.1278 7.1913 7.1913 7.7393 7.7393 k = 0.3385-0.2393 0.4145 ( 1681 PWs) bands (ev): -31.8545 -31.8545 -14.6511 -14.6511 -13.5126 -13.5126 -13.4981 -13.4981 4.1166 4.1166 5.2878 5.2878 7.1671 7.1671 7.2333 7.2333 7.6907 7.6907 k = 0.3462-0.2448 0.4240 ( 1681 PWs) bands (ev): -31.8541 -31.8541 -14.6529 -14.6529 -13.5144 -13.5144 -13.5007 -13.5007 4.1951 4.1951 5.2363 5.2363 7.2085 7.2085 7.2778 7.2778 7.6506 7.6506 k = 0.3538-0.2502 0.4334 ( 1681 PWs) bands (ev): -31.8537 -31.8537 -14.6547 -14.6547 -13.5160 -13.5160 -13.5033 -13.5033 4.2688 4.2688 5.1871 5.1871 7.2518 7.2518 7.3245 7.3245 7.6197 7.6197 k = 0.3615-0.2556 0.4428 ( 1681 PWs) bands (ev): -31.8533 -31.8533 -14.6564 -14.6564 -13.5176 -13.5176 -13.5058 -13.5058 4.3372 4.3372 5.1404 5.1404 7.2968 7.2968 7.3736 7.3736 7.5987 7.5987 k = 0.3692-0.2611 0.4522 ( 1682 PWs) bands (ev): -31.8529 -31.8529 -14.6580 -14.6580 -13.5190 -13.5190 -13.5082 -13.5082 4.3998 4.3998 5.0960 5.0960 7.3432 7.3432 7.4249 7.4249 7.5882 7.5882 k = 0.3769-0.2665 0.4616 ( 1682 PWs) bands (ev): -31.8526 -31.8526 -14.6595 -14.6595 -13.5203 -13.5203 -13.5105 -13.5105 4.4563 4.4563 5.0541 5.0541 7.3905 7.3905 7.4782 7.4782 7.5889 7.5889 k = 0.3846-0.2720 0.4711 ( 1674 PWs) bands (ev): -31.8523 -31.8523 -14.6609 -14.6609 -13.5215 -13.5215 -13.5127 -13.5127 4.5065 4.5065 5.0147 5.0147 7.4381 7.4381 7.5335 7.5335 7.6012 7.6012 k = 0.3923-0.2774 0.4805 ( 1674 PWs) bands (ev): -31.8520 -31.8520 -14.6622 -14.6622 -13.5227 -13.5227 -13.5148 -13.5148 4.5503 4.5503 4.9778 4.9778 7.4855 7.4855 7.5906 7.5906 7.6252 7.6252 k = 0.4000-0.2828 0.4899 ( 1662 PWs) bands (ev): -31.8517 -31.8517 -14.6635 -14.6635 -13.5237 -13.5237 -13.5167 -13.5167 4.5879 4.5879 4.9433 4.9433 7.5328 7.5328 7.6492 7.6492 7.6602 7.6602 k = 0.4077-0.2883 0.4993 ( 1674 PWs) bands (ev): -31.8514 -31.8514 -14.6646 -14.6646 -13.5246 -13.5246 -13.5186 -13.5186 4.6196 4.6196 4.9113 4.9113 7.5806 7.5806 7.7045 7.7045 7.7091 7.7091 k = 0.4154-0.2937 0.5087 ( 1670 PWs) bands (ev): -31.8512 -31.8512 -14.6657 -14.6657 -13.5254 -13.5254 -13.5203 -13.5203 4.6457 4.6457 4.8819 4.8819 7.6298 7.6298 7.7559 7.7559 7.7700 7.7700 k = 0.4231-0.2992 0.5182 ( 1674 PWs) bands (ev): -31.8509 -31.8509 -14.6667 -14.6667 -13.5262 -13.5262 -13.5219 -13.5219 4.6668 4.6668 4.8549 4.8549 7.6809 7.6809 7.8123 7.8123 7.8314 7.8314 k = 0.4308-0.3046 0.5276 ( 1674 PWs) bands (ev): -31.8507 -31.8507 -14.6675 -14.6675 -13.5269 -13.5269 -13.5233 -13.5233 4.6835 4.6835 4.8305 4.8305 7.7336 7.7336 7.8720 7.8720 7.8930 7.8930 k = 0.4385-0.3100 0.5370 ( 1674 PWs) bands (ev): -31.8506 -31.8506 -14.6683 -14.6683 -13.5274 -13.5274 -13.5246 -13.5246 4.6964 4.6964 4.8087 4.8087 7.7872 7.7872 7.9333 7.9333 7.9539 7.9539 k = 0.4462-0.3155 0.5464 ( 1674 PWs) bands (ev): -31.8504 -31.8504 -14.6690 -14.6690 -13.5279 -13.5279 -13.5257 -13.5257 4.7061 4.7061 4.7894 4.7894 7.8405 7.8405 7.9949 7.9949 8.0134 8.0134 k = 0.4538-0.3209 0.5558 ( 1674 PWs) bands (ev): -31.8503 -31.8503 -14.6696 -14.6696 -13.5284 -13.5284 -13.5267 -13.5267 4.7131 4.7131 4.7727 4.7727 7.8918 7.8918 8.0551 8.0551 8.0704 8.0704 k = 0.4615-0.3264 0.5653 ( 1674 PWs) bands (ev): -31.8501 -31.8501 -14.6701 -14.6701 -13.5287 -13.5287 -13.5276 -13.5276 4.7182 4.7182 4.7585 4.7585 7.9396 7.9396 8.1121 8.1121 8.1235 8.1235 k = 0.4692-0.3318 0.5747 ( 1678 PWs) bands (ev): -31.8500 -31.8500 -14.6706 -14.6706 -13.5290 -13.5290 -13.5283 -13.5283 4.7216 4.7216 4.7469 4.7469 7.9822 7.9822 8.1635 8.1635 8.1712 8.1712 k = 0.4769-0.3372 0.5841 ( 1682 PWs) bands (ev): -31.8500 -31.8500 -14.6709 -14.6709 -13.5293 -13.5293 -13.5288 -13.5288 4.7239 4.7239 4.7379 4.7379 8.0178 8.0178 8.2071 8.2071 8.2115 8.2115 k = 0.4846-0.3427 0.5935 ( 1686 PWs) bands (ev): -31.8499 -31.8499 -14.6711 -14.6711 -13.5294 -13.5294 -13.5292 -13.5292 4.7253 4.7253 4.7314 4.7314 8.0447 8.0447 8.2404 8.2404 8.2424 8.2424 k = 0.4923-0.3481 0.6030 ( 1686 PWs) bands (ev): -31.8499 -31.8499 -14.6713 -14.6713 -13.5295 -13.5295 -13.5295 -13.5295 4.7260 4.7260 4.7275 4.7275 8.0615 8.0615 8.2614 8.2614 8.2619 8.2619 k = 0.5000-0.3536 0.6124 ( 1686 PWs) bands (ev): -31.8499 -31.8499 -14.6713 -14.6713 -13.5296 -13.5296 -13.5296 -13.5296 4.7262 4.7262 4.7262 4.7262 8.0673 8.0673 8.2685 8.2685 8.2685 8.2685 k = 0.5000-0.3536 0.6124 ( 1686 PWs) bands (ev): -31.8499 -31.8499 -14.6713 -14.6713 -13.5296 -13.5296 -13.5296 -13.5296 4.7262 4.7262 4.7262 4.7262 8.0673 8.0673 8.2685 8.2685 8.2685 8.2685 k = 0.4891-0.3459 0.6124 ( 1686 PWs) bands (ev): -31.8499 -31.8499 -14.6713 -14.6713 -13.5296 -13.5296 -13.5294 -13.5294 4.7264 4.7264 4.7272 4.7272 8.0614 8.0614 8.2571 8.2571 8.2664 8.2664 k = 0.4783-0.3382 0.6124 ( 1686 PWs) bands (ev): -31.8499 -31.8499 -14.6711 -14.6711 -13.5296 -13.5296 -13.5291 -13.5291 4.7268 4.7268 4.7299 4.7299 8.0420 8.0420 8.2252 8.2252 8.2611 8.2611 k = 0.4674-0.3305 0.6124 ( 1684 PWs) bands (ev): -31.8500 -31.8500 -14.6709 -14.6709 -13.5296 -13.5296 -13.5285 -13.5285 4.7276 4.7276 4.7343 4.7343 8.0052 8.0052 8.1793 8.1793 8.2557 8.2557 k = 0.4565-0.3228 0.6124 ( 1682 PWs) bands (ev): -31.8500 -31.8500 -14.6706 -14.6706 -13.5296 -13.5296 -13.5277 -13.5277 4.7286 4.7286 4.7404 4.7404 7.9476 7.9476 8.1262 8.1262 8.2530 8.2530 k = 0.4457-0.3151 0.6124 ( 1678 PWs) bands (ev): -31.8501 -31.8501 -14.6702 -14.6702 -13.5297 -13.5297 -13.5267 -13.5267 4.7300 4.7300 4.7480 4.7480 7.8705 7.8705 8.0697 8.0697 8.2546 8.2546 k = 0.4348-0.3074 0.6124 ( 1672 PWs) bands (ev): -31.8502 -31.8502 -14.6697 -14.6697 -13.5297 -13.5297 -13.5255 -13.5255 4.7317 4.7317 4.7568 4.7568 7.7791 7.7791 8.0102 8.0102 8.2606 8.2606 k = 0.4239-0.2998 0.6124 ( 1668 PWs) bands (ev): -31.8504 -31.8504 -14.6691 -14.6691 -13.5298 -13.5298 -13.5240 -13.5240 4.7337 4.7337 4.7668 4.7668 7.6791 7.6791 7.9474 7.9474 8.2703 8.2703 k = 0.4130-0.2921 0.6124 ( 1668 PWs) bands (ev): -31.8505 -31.8505 -14.6684 -14.6684 -13.5298 -13.5298 -13.5223 -13.5223 4.7360 4.7360 4.7774 4.7774 7.5748 7.5748 7.8813 7.8813 8.2832 8.2832 k = 0.4022-0.2844 0.6124 ( 1668 PWs) bands (ev): -31.8507 -31.8507 -14.6677 -14.6677 -13.5299 -13.5299 -13.5205 -13.5205 4.7387 4.7387 4.7884 4.7884 7.4692 7.4692 7.8125 7.8125 8.2988 8.2988 k = 0.3913-0.2767 0.6124 ( 1668 PWs) bands (ev): -31.8509 -31.8509 -14.6669 -14.6669 -13.5300 -13.5300 -13.5184 -13.5184 4.7417 4.7417 4.7994 4.7994 7.3649 7.3649 7.7415 7.7415 8.3167 8.3167 k = 0.3804-0.2690 0.6124 ( 1664 PWs) bands (ev): -31.8511 -31.8511 -14.6660 -14.6660 -13.5301 -13.5301 -13.5162 -13.5162 4.7450 4.7450 4.8097 4.8097 7.2636 7.2636 7.6688 7.6688 8.3364 8.3364 k = 0.3696-0.2613 0.6124 ( 1670 PWs) bands (ev): -31.8514 -31.8514 -14.6650 -14.6650 -13.5301 -13.5301 -13.5138 -13.5138 4.7487 4.7487 4.8188 4.8188 7.1670 7.1670 7.5951 7.5951 8.3578 8.3578 k = 0.3587-0.2536 0.6124 ( 1666 PWs) bands (ev): -31.8516 -31.8516 -14.6640 -14.6640 -13.5302 -13.5302 -13.5112 -13.5112 4.7527 4.7527 4.8259 4.8259 7.0765 7.0765 7.5208 7.5208 8.3806 8.3806 k = 0.3478-0.2460 0.6124 ( 1674 PWs) bands (ev): -31.8519 -31.8519 -14.6630 -14.6630 -13.5303 -13.5303 -13.5085 -13.5085 4.7571 4.7571 4.8304 4.8304 6.9935 6.9935 7.4462 7.4462 8.4044 8.4044 k = 0.3370-0.2383 0.6124 ( 1674 PWs) bands (ev): -31.8521 -31.8521 -14.6619 -14.6619 -13.5304 -13.5304 -13.5056 -13.5056 4.7617 4.7617 4.8315 4.8315 6.9191 6.9191 7.3717 7.3717 8.4291 8.4291 k = 0.3261-0.2306 0.6124 ( 1666 PWs) bands (ev): -31.8524 -31.8524 -14.6607 -14.6607 -13.5304 -13.5304 -13.5026 -13.5026 4.7666 4.7666 4.8284 4.8284 6.8546 6.8546 7.2977 7.2977 8.4544 8.4544 k = 0.3152-0.2229 0.6124 ( 1670 PWs) bands (ev): -31.8527 -31.8527 -14.6595 -14.6595 -13.5305 -13.5305 -13.4995 -13.4995 4.7714 4.7714 4.8207 4.8207 6.8009 6.8009 7.2244 7.2244 8.4801 8.4801 k = 0.3043-0.2152 0.6124 ( 1666 PWs) bands (ev): -31.8530 -31.8530 -14.6583 -14.6583 -13.5306 -13.5306 -13.4963 -13.4963 4.7755 4.7755 4.8085 4.8085 6.7588 6.7588 7.1520 7.1520 8.5060 8.5060 k = 0.2935-0.2075 0.6124 ( 1668 PWs) bands (ev): -31.8533 -31.8533 -14.6571 -14.6571 -13.5306 -13.5306 -13.4931 -13.4931 4.7734 4.7734 4.7968 4.7968 6.7288 6.7288 7.0808 7.0808 8.5319 8.5319 k = 0.2826-0.1998 0.6124 ( 1664 PWs) bands (ev): -31.8536 -31.8536 -14.6558 -14.6558 -13.5307 -13.5307 -13.4897 -13.4897 4.7543 4.7543 4.7965 4.7965 6.7111 6.7111 7.0111 7.0111 8.5575 8.5575 k = 0.2717-0.1921 0.6124 ( 1668 PWs) bands (ev): -31.8539 -31.8539 -14.6546 -14.6546 -13.5307 -13.5307 -13.4863 -13.4863 4.7241 4.7241 4.8016 4.8016 6.7056 6.7056 6.9430 6.9430 8.5826 8.5826 k = 0.2609-0.1845 0.6124 ( 1676 PWs) bands (ev): -31.8542 -31.8542 -14.6533 -14.6533 -13.5307 -13.5307 -13.4828 -13.4828 4.6875 4.6875 4.8081 4.8081 6.7115 6.7115 6.8769 6.8769 8.6071 8.6071 k = 0.2500-0.1768 0.6124 ( 1676 PWs) bands (ev): -31.8546 -31.8546 -14.6520 -14.6520 -13.5308 -13.5308 -13.4794 -13.4794 4.6458 4.6458 4.8152 4.8152 6.7271 6.7271 6.8142 6.8142 8.6308 8.6308 k = 0.2391-0.1691 0.6124 ( 1666 PWs) bands (ev): -31.8549 -31.8549 -14.6508 -14.6508 -13.5308 -13.5308 -13.4759 -13.4759 4.6001 4.6001 4.8227 4.8227 6.7326 6.7326 6.7740 6.7740 8.6534 8.6534 k = 0.2283-0.1614 0.6124 ( 1670 PWs) bands (ev): -31.8552 -31.8552 -14.6495 -14.6495 -13.5308 -13.5308 -13.4724 -13.4724 4.5513 4.5513 4.8303 4.8303 6.6823 6.6823 6.8013 6.8013 8.6749 8.6749 k = 0.2174-0.1537 0.6124 ( 1674 PWs) bands (ev): -31.8555 -31.8555 -14.6483 -14.6483 -13.5308 -13.5308 -13.4690 -13.4690 4.5003 4.5003 4.8382 4.8382 6.6250 6.6250 6.8463 6.8463 8.6952 8.6952 k = 0.2065-0.1460 0.6124 ( 1672 PWs) bands (ev): -31.8558 -31.8558 -14.6471 -14.6471 -13.5308 -13.5308 -13.4656 -13.4656 4.4480 4.4480 4.8462 4.8462 6.5691 6.5691 6.9000 6.9000 8.7142 8.7142 k = 0.1957-0.1383 0.6124 ( 1672 PWs) bands (ev): -31.8561 -31.8561 -14.6459 -14.6459 -13.5307 -13.5307 -13.4622 -13.4622 4.3951 4.3951 4.8543 4.8543 6.5152 6.5152 6.9608 6.9608 8.7317 8.7317 k = 0.1848-0.1307 0.6124 ( 1670 PWs) bands (ev): -31.8564 -31.8564 -14.6448 -14.6448 -13.5307 -13.5307 -13.4590 -13.4590 4.3424 4.3424 4.8624 4.8624 6.4637 6.4637 7.0277 7.0277 8.7478 8.7478 k = 0.1739-0.1230 0.6124 ( 1666 PWs) bands (ev): -31.8567 -31.8567 -14.6437 -14.6437 -13.5307 -13.5307 -13.4558 -13.4558 4.2904 4.2904 4.8704 4.8704 6.4147 6.4147 7.1000 7.1000 8.7624 8.7624 k = 0.1630-0.1153 0.6124 ( 1662 PWs) bands (ev): -31.8570 -31.8570 -14.6426 -14.6426 -13.5306 -13.5306 -13.4527 -13.4527 4.2396 4.2396 4.8784 4.8784 6.3682 6.3682 7.1767 7.1767 8.7755 8.7755 k = 0.1522-0.1076 0.6124 ( 1678 PWs) bands (ev): -31.8573 -31.8573 -14.6416 -14.6416 -13.5306 -13.5306 -13.4497 -13.4497 4.1906 4.1906 4.8862 4.8862 6.3244 6.3244 7.2571 7.2571 8.7872 8.7872 k = 0.1413-0.0999 0.6124 ( 1678 PWs) bands (ev): -31.8575 -31.8575 -14.6407 -14.6407 -13.5306 -13.5306 -13.4469 -13.4469 4.1437 4.1437 4.8938 4.8938 6.2834 6.2834 7.3406 7.3406 8.7975 8.7975 k = 0.1304-0.0922 0.6124 ( 1678 PWs) bands (ev): -31.8578 -31.8578 -14.6398 -14.6398 -13.5305 -13.5305 -13.4442 -13.4442 4.0993 4.0993 4.9011 4.9011 6.2452 6.2452 7.4263 7.4263 8.8064 8.8064 k = 0.1196-0.0845 0.6124 ( 1682 PWs) bands (ev): -31.8580 -31.8580 -14.6389 -14.6389 -13.5305 -13.5305 -13.4417 -13.4417 4.0576 4.0576 4.9081 4.9081 6.2098 6.2098 7.5133 7.5133 8.8141 8.8141 k = 0.1087-0.0769 0.6124 ( 1674 PWs) bands (ev): -31.8582 -31.8582 -14.6381 -14.6381 -13.5304 -13.5304 -13.4394 -13.4394 4.0189 4.0189 4.9147 4.9147 6.1773 6.1773 7.6008 7.6008 8.8207 8.8207 k = 0.0978-0.0692 0.6124 ( 1674 PWs) bands (ev): -31.8584 -31.8584 -14.6374 -14.6374 -13.5303 -13.5303 -13.4372 -13.4372 3.9833 3.9833 4.9209 4.9209 6.1478 6.1478 7.6876 7.6876 8.8262 8.8262 k = 0.0870-0.0615 0.6124 ( 1674 PWs) bands (ev): -31.8586 -31.8586 -14.6368 -14.6368 -13.5303 -13.5303 -13.4353 -13.4353 3.9511 3.9511 4.9266 4.9266 6.1213 6.1213 7.7727 7.7727 8.8308 8.8308 k = 0.0761-0.0538 0.6124 ( 1666 PWs) bands (ev): -31.8588 -31.8588 -14.6362 -14.6362 -13.5303 -13.5303 -13.4335 -13.4335 3.9223 3.9223 4.9317 4.9317 6.0979 6.0979 7.8547 7.8547 8.8346 8.8346 k = 0.0652-0.0461 0.6124 ( 1666 PWs) bands (ev): -31.8589 -31.8589 -14.6357 -14.6357 -13.5302 -13.5302 -13.4320 -13.4320 3.8972 3.8972 4.9363 4.9363 6.0775 6.0775 7.9319 7.9319 8.8376 8.8376 k = 0.0543-0.0384 0.6124 ( 1660 PWs) bands (ev): -31.8590 -31.8590 -14.6353 -14.6353 -13.5302 -13.5302 -13.4307 -13.4307 3.8758 3.8758 4.9402 4.9402 6.0601 6.0601 8.0025 8.0025 8.8400 8.8400 k = 0.0435-0.0307 0.6124 ( 1670 PWs) bands (ev): -31.8591 -31.8591 -14.6349 -14.6349 -13.5301 -13.5301 -13.4296 -13.4296 3.8582 3.8582 4.9435 4.9435 6.0459 6.0459 8.0646 8.0646 8.8418 8.8418 k = 0.0326-0.0231 0.6124 ( 1666 PWs) bands (ev): -31.8592 -31.8592 -14.6347 -14.6347 -13.5301 -13.5301 -13.4287 -13.4287 3.8444 3.8444 4.9461 4.9461 6.0349 6.0349 8.1159 8.1159 8.8431 8.8431 k = 0.0217-0.0154 0.6124 ( 1670 PWs) bands (ev): -31.8592 -31.8592 -14.6345 -14.6345 -13.5301 -13.5301 -13.4281 -13.4281 3.8345 3.8345 4.9479 4.9479 6.0270 6.0270 8.1545 8.1545 8.8440 8.8440 k = 0.0109-0.0077 0.6124 ( 1674 PWs) bands (ev): -31.8593 -31.8593 -14.6343 -14.6343 -13.5301 -13.5301 -13.4278 -13.4278 3.8286 3.8286 4.9491 4.9491 6.0222 6.0222 8.1784 8.1784 8.8445 8.8445 k = 0.0000 0.0000 0.6124 ( 1674 PWs) bands (ev): -31.8593 -31.8593 -14.6343 -14.6343 -13.5301 -13.5301 -13.4276 -13.4276 3.8266 3.8266 4.9494 4.9494 6.0206 6.0206 8.1866 8.1866 8.8447 8.8447 k = 0.0000 0.0000 0.6124 ( 1674 PWs) bands (ev): -31.8593 -31.8593 -14.6343 -14.6343 -13.5301 -13.5301 -13.4276 -13.4276 3.8266 3.8266 4.9494 4.9494 6.0206 6.0206 8.1866 8.1866 8.8447 8.8447 k = 0.0000 0.0000 0.5991 ( 1674 PWs) bands (ev): -31.8593 -31.8593 -14.6342 -14.6342 -13.5299 -13.5299 -13.4276 -13.4276 3.8191 3.8191 4.9552 4.9552 6.0216 6.0216 8.1878 8.1878 8.8428 8.8428 k = 0.0000 0.0000 0.5857 ( 1662 PWs) bands (ev): -31.8593 -31.8593 -14.6340 -14.6340 -13.5295 -13.5295 -13.4275 -13.4275 3.7970 3.7970 4.9722 4.9722 6.0245 6.0245 8.1914 8.1914 8.8370 8.8370 k = 0.0000 0.0000 0.5724 ( 1664 PWs) bands (ev): -31.8594 -31.8594 -14.6336 -14.6336 -13.5288 -13.5288 -13.4274 -13.4274 3.7616 3.7616 4.9992 4.9992 6.0294 6.0294 8.1972 8.1972 8.8277 8.8277 k = 0.0000 0.0000 0.5591 ( 1664 PWs) bands (ev): -31.8595 -31.8595 -14.6330 -14.6330 -13.5278 -13.5278 -13.4272 -13.4272 3.7147 3.7147 5.0346 5.0346 6.0361 6.0361 8.2047 8.2047 8.8151 8.8151 k = 0.0000 0.0000 0.5458 ( 1663 PWs) bands (ev): -31.8596 -31.8596 -14.6323 -14.6323 -13.5266 -13.5266 -13.4269 -13.4269 3.6582 3.6582 5.0768 5.0768 6.0448 6.0448 8.2135 8.2135 8.7995 8.7995 k = 0.0000 0.0000 0.5325 ( 1659 PWs) bands (ev): -31.8598 -31.8598 -14.6314 -14.6314 -13.5250 -13.5250 -13.4266 -13.4266 3.5939 3.5939 5.1242 5.1242 6.0554 6.0554 8.2230 8.2230 8.7815 8.7815 k = 0.0000 0.0000 0.5192 ( 1655 PWs) bands (ev): -31.8600 -31.8600 -14.6303 -14.6303 -13.5232 -13.5232 -13.4262 -13.4262 3.5233 3.5233 5.1758 5.1758 6.0679 6.0679 8.2325 8.2325 8.7614 8.7614 k = 0.0000 0.0000 0.5059 ( 1659 PWs) bands (ev): -31.8602 -31.8602 -14.6291 -14.6291 -13.5212 -13.5212 -13.4258 -13.4258 3.4478 3.4478 5.2305 5.2305 6.0822 6.0822 8.2415 8.2415 8.7399 8.7399 k = 0.0000 0.0000 0.4926 ( 1659 PWs) bands (ev): -31.8604 -31.8604 -14.6278 -14.6278 -13.5189 -13.5189 -13.4254 -13.4254 3.3684 3.3684 5.2877 5.2877 6.0983 6.0983 8.2493 8.2493 8.7171 8.7171 k = 0.0000 0.0000 0.4792 ( 1661 PWs) bands (ev): -31.8606 -31.8606 -14.6264 -14.6264 -13.5163 -13.5163 -13.4248 -13.4248 3.2862 3.2862 5.3469 5.3469 6.1162 6.1162 8.2555 8.2555 8.6937 8.6937 k = 0.0000 0.0000 0.4659 ( 1661 PWs) bands (ev): -31.8609 -31.8609 -14.6248 -14.6248 -13.5136 -13.5136 -13.4243 -13.4243 3.2017 3.2017 5.4078 5.4078 6.1359 6.1359 8.2595 8.2595 8.6699 8.6699 k = 0.0000 0.0000 0.4526 ( 1655 PWs) bands (ev): -31.8612 -31.8612 -14.6231 -14.6231 -13.5106 -13.5106 -13.4237 -13.4237 3.1156 3.1156 5.4701 5.4701 6.1573 6.1573 8.2613 8.2613 8.6461 8.6461 k = 0.0000 0.0000 0.4393 ( 1655 PWs) bands (ev): -31.8615 -31.8615 -14.6213 -14.6213 -13.5074 -13.5074 -13.4230 -13.4230 3.0286 3.0286 5.5337 5.5337 6.1804 6.1804 8.2604 8.2604 8.6225 8.6225 k = 0.0000 0.0000 0.4260 ( 1659 PWs) bands (ev): -31.8618 -31.8618 -14.6193 -14.6193 -13.5040 -13.5040 -13.4223 -13.4223 2.9410 2.9410 5.5986 5.5986 6.2051 6.2051 8.2570 8.2570 8.5994 8.5994 k = 0.0000 0.0000 0.4127 ( 1659 PWs) bands (ev): -31.8622 -31.8622 -14.6173 -14.6173 -13.5005 -13.5005 -13.4216 -13.4216 2.8534 2.8534 5.6645 5.6645 6.2314 6.2314 8.2512 8.2512 8.5767 8.5767 k = 0.0000 0.0000 0.3994 ( 1659 PWs) bands (ev): -31.8625 -31.8625 -14.6153 -14.6153 -13.4967 -13.4967 -13.4208 -13.4208 2.7659 2.7659 5.7315 5.7315 6.2591 6.2591 8.2430 8.2430 8.5546 8.5546 k = 0.0000 0.0000 0.3861 ( 1659 PWs) bands (ev): -31.8629 -31.8629 -14.6131 -14.6131 -13.4929 -13.4929 -13.4201 -13.4201 2.6791 2.6791 5.7995 5.7995 6.2883 6.2883 8.2328 8.2328 8.5316 8.5316 k = 0.0000 0.0000 0.3727 ( 1655 PWs) bands (ev): -31.8633 -31.8633 -14.6109 -14.6109 -13.4889 -13.4889 -13.4192 -13.4192 2.5932 2.5932 5.8685 5.8685 6.3188 6.3188 8.2208 8.2208 8.4856 8.4856 k = 0.0000 0.0000 0.3594 ( 1657 PWs) bands (ev): -31.8637 -31.8637 -14.6086 -14.6086 -13.4848 -13.4848 -13.4184 -13.4184 2.5084 2.5084 5.9382 5.9382 6.3507 6.3507 8.2075 8.2075 8.4004 8.4004 k = 0.0000 0.0000 0.3461 ( 1657 PWs) bands (ev): -31.8641 -31.8641 -14.6063 -14.6063 -13.4805 -13.4805 -13.4176 -13.4176 2.4250 2.4250 6.0087 6.0087 6.3836 6.3836 8.1930 8.1930 8.3131 8.3131 k = 0.0000 0.0000 0.3328 ( 1657 PWs) bands (ev): -31.8645 -31.8645 -14.6040 -14.6040 -13.4763 -13.4763 -13.4167 -13.4167 2.3432 2.3432 6.0798 6.0798 6.4177 6.4177 8.1775 8.1775 8.2283 8.2283 k = 0.0000 0.0000 0.3195 ( 1657 PWs) bands (ev): -31.8649 -31.8649 -14.6017 -14.6017 -13.4719 -13.4719 -13.4158 -13.4158 2.2633 2.2633 6.1512 6.1512 6.4527 6.4527 8.1417 8.1417 8.1661 8.1661 k = 0.0000 0.0000 0.3062 ( 1657 PWs) bands (ev): -31.8653 -31.8653 -14.5993 -14.5993 -13.4676 -13.4676 -13.4149 -13.4149 2.1854 2.1854 6.2228 6.2228 6.4886 6.4886 8.0633 8.0633 8.1495 8.1495 k = 0.0000 0.0000 0.2929 ( 1657 PWs) bands (ev): -31.8657 -31.8657 -14.5970 -14.5970 -13.4632 -13.4632 -13.4140 -13.4140 2.1097 2.1097 6.2943 6.2943 6.5252 6.5252 7.9861 7.9861 8.1352 8.1352 k = 0.0000 0.0000 0.2796 ( 1649 PWs) bands (ev): -31.8662 -31.8662 -14.5947 -14.5947 -13.4588 -13.4588 -13.4131 -13.4131 2.0363 2.0363 6.3654 6.3654 6.5624 6.5624 7.9118 7.9118 8.1223 8.1223 k = 0.0000 0.0000 0.2662 ( 1649 PWs) bands (ev): -31.8666 -31.8666 -14.5924 -14.5924 -13.4544 -13.4544 -13.4123 -13.4123 1.9655 1.9655 6.4357 6.4357 6.6000 6.6000 7.8404 7.8404 8.1110 8.1110 k = 0.0000 0.0000 0.2529 ( 1657 PWs) bands (ev): -31.8670 -31.8670 -14.5901 -14.5901 -13.4501 -13.4501 -13.4114 -13.4114 1.8973 1.8973 6.5048 6.5048 6.6378 6.6378 7.7721 7.7721 8.1019 8.1019 k = 0.0000 0.0000 0.2396 ( 1657 PWs) bands (ev): -31.8674 -31.8674 -14.5879 -14.5879 -13.4459 -13.4459 -13.4105 -13.4105 1.8319 1.8319 6.5721 6.5721 6.6758 6.6758 7.7070 7.7070 8.0953 8.0953 k = 0.0000 0.0000 0.2263 ( 1655 PWs) bands (ev): -31.8677 -31.8677 -14.5857 -14.5857 -13.4417 -13.4417 -13.4097 -13.4097 1.7694 1.7694 6.6372 6.6372 6.7137 6.7137 7.6451 7.6451 8.0917 8.0917 k = 0.0000 0.0000 0.2130 ( 1649 PWs) bands (ev): -31.8681 -31.8681 -14.5837 -14.5837 -13.4377 -13.4377 -13.4089 -13.4089 1.7099 1.7099 6.6995 6.6995 6.7513 6.7513 7.5865 7.5865 8.0915 8.0915 k = 0.0000 0.0000 0.1997 ( 1649 PWs) bands (ev): -31.8685 -31.8685 -14.5816 -14.5816 -13.4337 -13.4337 -13.4081 -13.4081 1.6535 1.6535 6.7582 6.7582 6.7886 6.7886 7.5313 7.5313 8.0952 8.0952 k = 0.0000 0.0000 0.1864 ( 1649 PWs) bands (ev): -31.8688 -31.8688 -14.5797 -14.5797 -13.4300 -13.4300 -13.4073 -13.4073 1.6004 1.6004 6.8123 6.8123 6.8258 6.8258 7.4794 7.4794 8.1030 8.1030 k = 0.0000 0.0000 0.1731 ( 1657 PWs) bands (ev): -31.8691 -31.8691 -14.5779 -14.5779 -13.4264 -13.4264 -13.4066 -13.4066 1.5505 1.5505 6.8570 6.8570 6.8671 6.8671 7.4310 7.4310 8.1150 8.1150 k = 0.0000 0.0000 0.1597 ( 1657 PWs) bands (ev): -31.8695 -31.8695 -14.5762 -14.5762 -13.4229 -13.4229 -13.4059 -13.4059 1.5040 1.5040 6.8925 6.8925 6.9115 6.9115 7.3860 7.3860 8.1312 8.1312 k = 0.0000 0.0000 0.1464 ( 1657 PWs) bands (ev): -31.8697 -31.8697 -14.5746 -14.5746 -13.4197 -13.4197 -13.4053 -13.4053 1.4610 1.4610 6.9253 6.9253 6.9519 6.9519 7.3446 7.3446 8.1515 8.1515 k = 0.0000 0.0000 0.1331 ( 1653 PWs) bands (ev): -31.8700 -31.8700 -14.5731 -14.5731 -13.4167 -13.4167 -13.4047 -13.4047 1.4214 1.4214 6.9562 6.9562 6.9875 6.9875 7.3067 7.3067 8.1753 8.1753 k = 0.0000 0.0000 0.1198 ( 1641 PWs) bands (ev): -31.8703 -31.8703 -14.5717 -14.5717 -13.4140 -13.4140 -13.4041 -13.4041 1.3855 1.3855 6.9850 6.9850 7.0181 7.0181 7.2724 7.2724 8.2019 8.2019 k = 0.0000 0.0000 0.1065 ( 1643 PWs) bands (ev): -31.8705 -31.8705 -14.5704 -14.5704 -13.4114 -13.4114 -13.4036 -13.4036 1.3532 1.3532 7.0114 7.0114 7.0440 7.0440 7.2417 7.2417 8.2304 8.2304 k = 0.0000 0.0000 0.0932 ( 1643 PWs) bands (ev): -31.8707 -31.8707 -14.5693 -14.5693 -13.4092 -13.4092 -13.4031 -13.4031 1.3246 1.3246 7.0352 7.0352 7.0655 7.0655 7.2148 7.2148 8.2596 8.2596 k = 0.0000 0.0000 0.0799 ( 1647 PWs) bands (ev): -31.8709 -31.8709 -14.5683 -14.5683 -13.4072 -13.4072 -13.4027 -13.4027 1.2997 1.2997 7.0560 7.0560 7.0830 7.0830 7.1918 7.1918 8.2884 8.2884 k = 0.0000 0.0000 0.0666 ( 1647 PWs) bands (ev): -31.8710 -31.8710 -14.5675 -14.5675 -13.4055 -13.4055 -13.4024 -13.4024 1.2786 1.2786 7.0736 7.0736 7.0967 7.0967 7.1728 7.1728 8.3154 8.3154 k = 0.0000 0.0000 0.0532 ( 1647 PWs) bands (ev): -31.8711 -31.8711 -14.5668 -14.5668 -13.4041 -13.4041 -13.4021 -13.4021 1.2613 1.2613 7.0878 7.0878 7.1066 7.1066 7.1585 7.1585 8.3395 8.3395 k = 0.0000 0.0000 0.0399 ( 1647 PWs) bands (ev): -31.8712 -31.8712 -14.5663 -14.5663 -13.4030 -13.4030 -13.4019 -13.4019 1.2478 1.2478 7.0986 7.0986 7.1122 7.1122 7.1495 7.1495 8.3595 8.3596 k = 0.0000 0.0000 0.0266 ( 1643 PWs) bands (ev): -31.8713 -31.8713 -14.5659 -14.5659 -13.4023 -13.4023 -13.4017 -13.4017 1.2381 1.2381 7.1060 7.1060 7.1134 7.1134 7.1461 7.1461 8.3745 8.3745 k = 0.0000 0.0000 0.0133 ( 1619 PWs) bands (ev): -31.8714 -31.8714 -14.5657 -14.5657 -13.4018 -13.4018 -13.4016 -13.4016 1.2323 1.2323 7.1103 7.1103 7.1123 7.1123 7.1459 7.1459 8.3838 8.3867 k = 0.0000 0.0000 0.0000 ( 1601 PWs) bands (ev): -31.8714 -31.8714 -14.5656 -14.5656 -13.4016 -13.4016 -13.4016 -13.4016 1.2304 1.2304 7.1117 7.1117 7.1117 7.1117 7.1462 7.1462 8.3870 8.3870 k = 0.0000 0.0000 0.0000 ( 1601 PWs) bands (ev): -31.8714 -31.8714 -14.5656 -14.5656 -13.4016 -13.4016 -13.4016 -13.4016 1.2304 1.2304 7.1117 7.1117 7.1117 7.1117 7.1462 7.1462 8.3870 8.3870 k = 0.0045 0.0063 0.0109 ( 1622 PWs) bands (ev): -31.8714 -31.8714 -14.5657 -14.5657 -13.4018 -13.4018 -13.4016 -13.4016 1.2323 1.2323 7.1101 7.1101 7.1124 7.1124 7.1459 7.1459 8.3853 8.3853 k = 0.0089 0.0126 0.0219 ( 1646 PWs) bands (ev): -31.8713 -31.8713 -14.5659 -14.5659 -13.4023 -13.4023 -13.4017 -13.4017 1.2382 1.2382 7.1056 7.1056 7.1133 7.1133 7.1464 7.1464 8.3801 8.3804 k = 0.0134 0.0189 0.0328 ( 1649 PWs) bands (ev): -31.8712 -31.8712 -14.5663 -14.5663 -13.4031 -13.4031 -13.4018 -13.4018 1.2480 1.2480 7.0979 7.0979 7.1110 7.1110 7.1511 7.1511 8.3718 8.3719 k = 0.0179 0.0253 0.0437 ( 1649 PWs) bands (ev): -31.8711 -31.8711 -14.5668 -14.5668 -13.4043 -13.4043 -13.4020 -13.4020 1.2616 1.2616 7.0871 7.0871 7.1029 7.1029 7.1623 7.1623 8.3610 8.3610 k = 0.0223 0.0316 0.0547 ( 1649 PWs) bands (ev): -31.8710 -31.8710 -14.5675 -14.5675 -13.4058 -13.4058 -13.4022 -13.4022 1.2792 1.2792 7.0729 7.0729 7.0895 7.0895 7.1795 7.1795 8.3480 8.3480 k = 0.0268 0.0379 0.0656 ( 1655 PWs) bands (ev): -31.8709 -31.8709 -14.5684 -14.5684 -13.4076 -13.4076 -13.4025 -13.4025 1.3005 1.3005 7.0552 7.0552 7.0716 7.0716 7.2017 7.2017 8.3337 8.3337 k = 0.0312 0.0442 0.0765 ( 1655 PWs) bands (ev): -31.8707 -31.8707 -14.5694 -14.5694 -13.4096 -13.4096 -13.4028 -13.4028 1.3257 1.3257 7.0340 7.0340 7.0495 7.0495 7.2285 7.2285 8.3187 8.3187 k = 0.0357 0.0505 0.0875 ( 1652 PWs) bands (ev): -31.8705 -31.8705 -14.5705 -14.5705 -13.4120 -13.4120 -13.4032 -13.4032 1.3547 1.3547 7.0090 7.0090 7.0234 7.0234 7.2596 7.2596 8.3039 8.3039 k = 0.0402 0.0568 0.0984 ( 1652 PWs) bands (ev): -31.8703 -31.8703 -14.5717 -14.5717 -13.4146 -13.4146 -13.4036 -13.4036 1.3873 1.3873 6.9803 6.9803 6.9932 6.9932 7.2949 7.2949 8.2898 8.2898 k = 0.0446 0.0631 0.1094 ( 1652 PWs) bands (ev): -31.8700 -31.8700 -14.5731 -14.5731 -13.4175 -13.4175 -13.4040 -13.4040 1.4237 1.4237 6.9478 6.9478 6.9591 6.9591 7.3342 7.3342 8.2772 8.2772 k = 0.0491 0.0694 0.1203 ( 1646 PWs) bands (ev): -31.8697 -31.8697 -14.5746 -14.5746 -13.4206 -13.4206 -13.4046 -13.4046 1.4637 1.4637 6.9116 6.9116 6.9212 6.9212 7.3776 7.3776 8.2664 8.2664 k = 0.0536 0.0758 0.1312 ( 1646 PWs) bands (ev): -31.8694 -31.8694 -14.5763 -14.5763 -13.4239 -13.4239 -13.4052 -13.4052 1.5072 1.5072 6.8718 6.8718 6.8798 6.8798 7.4249 7.4249 8.2580 8.2580 k = 0.0580 0.0821 0.1422 ( 1646 PWs) bands (ev): -31.8691 -31.8691 -14.5780 -14.5780 -13.4273 -13.4273 -13.4058 -13.4058 1.5543 1.5543 6.8288 6.8288 6.8350 6.8350 7.4760 7.4760 8.2521 8.2521 k = 0.0625 0.0884 0.1531 ( 1646 PWs) bands (ev): -31.8688 -31.8688 -14.5798 -14.5798 -13.4310 -13.4310 -13.4065 -13.4065 1.6048 1.6048 6.7827 6.7827 6.7872 6.7872 7.5309 7.5309 8.2491 8.2491 k = 0.0670 0.0947 0.1640 ( 1652 PWs) bands (ev): -31.8685 -31.8685 -14.5818 -14.5818 -13.4347 -13.4347 -13.4072 -13.4072 1.6587 1.6587 6.7339 6.7339 6.7368 6.7368 7.5894 7.5894 8.2488 8.2488 k = 0.0714 0.1010 0.1750 ( 1652 PWs) bands (ev): -31.8681 -31.8681 -14.5838 -14.5838 -13.4386 -13.4386 -13.4081 -13.4081 1.7159 1.7159 6.6828 6.6828 6.6841 6.6841 7.6515 7.6515 8.2514 8.2514 k = 0.0759 0.1073 0.1859 ( 1646 PWs) bands (ev): -31.8677 -31.8677 -14.5858 -14.5858 -13.4426 -13.4426 -13.4089 -13.4089 1.7763 1.7763 6.6296 6.6296 6.6297 6.6297 7.7169 7.7169 8.2566 8.2566 k = 0.0804 0.1136 0.1968 ( 1652 PWs) bands (ev): -31.8674 -31.8674 -14.5880 -14.5880 -13.4466 -13.4466 -13.4099 -13.4099 1.8398 1.8398 6.5735 6.5735 6.5751 6.5751 7.7856 7.7856 8.2645 8.2645 k = 0.0848 0.1200 0.2078 ( 1652 PWs) bands (ev): -31.8670 -31.8670 -14.5902 -14.5902 -13.4507 -13.4507 -13.4109 -13.4109 1.9065 1.9065 6.5164 6.5164 6.5194 6.5194 7.8574 7.8574 8.2749 8.2749 k = 0.0893 0.1263 0.2187 ( 1664 PWs) bands (ev): -31.8666 -31.8666 -14.5924 -14.5924 -13.4548 -13.4548 -13.4120 -13.4120 1.9761 1.9761 6.4586 6.4586 6.4628 6.4628 7.9321 7.9321 8.2874 8.2874 k = 0.0938 0.1326 0.2296 ( 1658 PWs) bands (ev): -31.8662 -31.8662 -14.5947 -14.5947 -13.4588 -13.4588 -13.4131 -13.4131 2.0486 2.0486 6.4003 6.4003 6.4058 6.4058 8.0094 8.0094 8.3021 8.3021 k = 0.0982 0.1389 0.2406 ( 1658 PWs) bands (ev): -31.8658 -31.8658 -14.5970 -14.5970 -13.4629 -13.4629 -13.4143 -13.4143 2.1239 2.1239 6.3419 6.3419 6.3486 6.3486 8.0892 8.0892 8.3187 8.3187 k = 0.1027 0.1452 0.2515 ( 1658 PWs) bands (ev): -31.8654 -31.8654 -14.5993 -14.5993 -13.4669 -13.4669 -13.4156 -13.4156 2.2019 2.2019 6.2837 6.2837 6.2916 6.2916 8.1710 8.1710 8.3369 8.3369 k = 0.1071 0.1515 0.2624 ( 1658 PWs) bands (ev): -31.8650 -31.8650 -14.6016 -14.6016 -13.4708 -13.4708 -13.4170 -13.4170 2.2825 2.2825 6.2260 6.2260 6.2350 6.2350 8.2545 8.2545 8.3567 8.3567 k = 0.1116 0.1578 0.2734 ( 1658 PWs) bands (ev): -31.8646 -31.8646 -14.6038 -14.6038 -13.4746 -13.4746 -13.4184 -13.4184 2.3656 2.3656 6.1688 6.1688 6.1789 6.1789 8.3385 8.3385 8.3777 8.3777 k = 0.1161 0.1641 0.2843 ( 1646 PWs) bands (ev): -31.8642 -31.8642 -14.6061 -14.6061 -13.4783 -13.4783 -13.4199 -13.4199 2.4512 2.4512 6.1124 6.1124 6.1237 6.1237 8.3998 8.3998 8.4157 8.4157 k = 0.1205 0.1705 0.2953 ( 1640 PWs) bands (ev): -31.8638 -31.8638 -14.6083 -14.6083 -13.4818 -13.4818 -13.4215 -13.4215 2.5390 2.5390 6.0571 6.0571 6.0695 6.0695 8.4229 8.4229 8.4542 8.4542 k = 0.1250 0.1768 0.3062 ( 1640 PWs) bands (ev): -31.8634 -31.8634 -14.6105 -14.6105 -13.4852 -13.4852 -13.4231 -13.4231 2.6291 2.6291 6.0028 6.0028 6.0163 6.0163 8.4468 8.4468 8.4802 8.4802 k = 0.1295 0.1831 0.3171 ( 1640 PWs) bands (ev): -31.8630 -31.8630 -14.6126 -14.6126 -13.4884 -13.4884 -13.4248 -13.4248 2.7213 2.7213 5.9499 5.9499 5.9645 5.9645 8.4712 8.4712 8.5055 8.5055 k = 0.1339 0.1894 0.3281 ( 1646 PWs) bands (ev): -31.8627 -31.8627 -14.6147 -14.6147 -13.4915 -13.4915 -13.4266 -13.4266 2.8154 2.8154 5.8982 5.8982 5.9140 5.9140 8.4961 8.4961 8.5308 8.5308 k = 0.1384 0.1957 0.3390 ( 1646 PWs) bands (ev): -31.8623 -31.8623 -14.6166 -14.6166 -13.4943 -13.4943 -13.4284 -13.4284 2.9114 2.9114 5.8480 5.8480 5.8649 5.8649 8.5212 8.5212 8.5561 8.5561 k = 0.1429 0.2020 0.3499 ( 1646 PWs) bands (ev): -31.8620 -31.8620 -14.6185 -14.6185 -13.4969 -13.4969 -13.4303 -13.4303 3.0091 3.0091 5.7993 5.7993 5.8174 5.8174 8.5464 8.5464 8.5814 8.5814 k = 0.1473 0.2083 0.3609 ( 1646 PWs) bands (ev): -31.8617 -31.8617 -14.6204 -14.6204 -13.4993 -13.4993 -13.4323 -13.4323 3.1085 3.1085 5.7522 5.7522 5.7715 5.7715 8.5716 8.5716 8.6064 8.6064 k = 0.1518 0.2147 0.3718 ( 1652 PWs) bands (ev): -31.8614 -31.8614 -14.6221 -14.6221 -13.5015 -13.5015 -13.4344 -13.4344 3.2092 3.2092 5.7067 5.7067 5.7272 5.7272 8.5966 8.5966 8.6312 8.6312 k = 0.1562 0.2210 0.3827 ( 1658 PWs) bands (ev): -31.8611 -31.8611 -14.6237 -14.6237 -13.5034 -13.5034 -13.4365 -13.4365 3.3112 3.3112 5.6629 5.6629 5.6846 5.6846 8.6213 8.6213 8.6555 8.6555 k = 0.1607 0.2273 0.3937 ( 1658 PWs) bands (ev): -31.8608 -31.8608 -14.6253 -14.6253 -13.5051 -13.5051 -13.4386 -13.4386 3.4143 3.4143 5.6207 5.6207 5.6436 5.6436 8.6455 8.6455 8.6792 8.6792 k = 0.1652 0.2336 0.4046 ( 1661 PWs) bands (ev): -31.8605 -31.8605 -14.6267 -14.6267 -13.5065 -13.5065 -13.4409 -13.4409 3.5184 3.5184 5.5802 5.5802 5.6044 5.6044 8.6691 8.6691 8.7022 8.7022 k = 0.1696 0.2399 0.4155 ( 1658 PWs) bands (ev): -31.8603 -31.8603 -14.6280 -14.6280 -13.5077 -13.5077 -13.4432 -13.4432 3.6231 3.6231 5.5414 5.5414 5.5669 5.5669 8.6921 8.6921 8.7244 8.7244 k = 0.1741 0.2462 0.4265 ( 1658 PWs) bands (ev): -31.8601 -31.8601 -14.6292 -14.6292 -13.5086 -13.5086 -13.4455 -13.4455 3.7283 3.7283 5.5043 5.5043 5.5311 5.5311 8.7143 8.7144 8.7458 8.7458 k = 0.1786 0.2525 0.4374 ( 1658 PWs) bands (ev): -31.8599 -31.8599 -14.6303 -14.6303 -13.5092 -13.5092 -13.4479 -13.4479 3.8337 3.8337 5.4689 5.4689 5.4970 5.4970 8.7357 8.7357 8.7661 8.7661 k = 0.1830 0.2589 0.4483 ( 1652 PWs) bands (ev): -31.8597 -31.8597 -14.6313 -14.6313 -13.5096 -13.5096 -13.4503 -13.4503 3.9390 3.9390 5.4352 5.4352 5.4646 5.4646 8.7561 8.7561 8.7625 8.7625 k = 0.1875 0.2652 0.4593 ( 1646 PWs) bands (ev): -31.8595 -31.8595 -14.6322 -14.6322 -13.5097 -13.5097 -13.4528 -13.4528 4.0439 4.0439 5.4031 5.4031 5.4338 5.4338 8.6435 8.6435 8.7756 8.7756 k = 0.1920 0.2715 0.4702 ( 1646 PWs) bands (ev): -31.8594 -31.8594 -14.6330 -14.6330 -13.5096 -13.5096 -13.4553 -13.4553 4.1479 4.1479 5.3727 5.3727 5.4046 5.4046 8.5209 8.5209 8.7939 8.7940 k = 0.1964 0.2778 0.4811 ( 1658 PWs) bands (ev): -31.8592 -31.8592 -14.6337 -14.6337 -13.5092 -13.5092 -13.4578 -13.4578 4.2507 4.2507 5.3439 5.3439 5.3771 5.3771 8.3980 8.3980 8.8112 8.8112 k = 0.2009 0.2841 0.4921 ( 1664 PWs) bands (ev): -31.8591 -31.8591 -14.6343 -14.6343 -13.5086 -13.5086 -13.4604 -13.4604 4.3517 4.3517 5.3166 5.3166 5.3511 5.3511 8.2772 8.2772 8.8274 8.8274 k = 0.2054 0.2904 0.5030 ( 1658 PWs) bands (ev): -31.8590 -31.8590 -14.6349 -14.6349 -13.5077 -13.5077 -13.4629 -13.4629 4.4503 4.4503 5.2909 5.2909 5.3266 5.3266 8.1605 8.1605 8.8424 8.8424 k = 0.2098 0.2967 0.5140 ( 1658 PWs) bands (ev): -31.8589 -31.8589 -14.6353 -14.6353 -13.5066 -13.5066 -13.4655 -13.4655 4.5458 4.5458 5.2668 5.2668 5.3036 5.3036 8.0495 8.0495 8.8562 8.8562 k = 0.2143 0.3030 0.5249 ( 1658 PWs) bands (ev): -31.8588 -31.8588 -14.6357 -14.6357 -13.5053 -13.5053 -13.4682 -13.4682 4.6374 4.6374 5.2442 5.2442 5.2820 5.2820 7.9456 7.9456 8.8688 8.8689 k = 0.2188 0.3094 0.5358 ( 1658 PWs) bands (ev): -31.8588 -31.8588 -14.6360 -14.6360 -13.5038 -13.5038 -13.4708 -13.4708 4.7243 4.7243 5.2231 5.2231 5.2618 5.2618 7.8500 7.8500 8.8803 8.8803 k = 0.2232 0.3157 0.5468 ( 1670 PWs) bands (ev): -31.8587 -31.8587 -14.6362 -14.6362 -13.5021 -13.5021 -13.4734 -13.4734 4.8054 4.8054 5.2035 5.2035 5.2429 5.2429 7.7640 7.7640 8.8905 8.8905 k = 0.2277 0.3220 0.5577 ( 1670 PWs) bands (ev): -31.8587 -31.8587 -14.6364 -14.6364 -13.5002 -13.5002 -13.4760 -13.4760 4.8795 4.8795 5.1856 5.1856 5.2253 5.2253 7.6889 7.6889 8.8994 8.9111 k = 0.2321 0.3283 0.5686 ( 1676 PWs) bands (ev): -31.8587 -31.8587 -14.6365 -14.6365 -13.4982 -13.4982 -13.4786 -13.4786 4.9455 4.9455 5.1695 5.1695 5.2089 5.2089 7.6257 7.6257 8.9071 8.9071 k = 0.2366 0.3346 0.5796 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6366 -14.6366 -13.4960 -13.4960 -13.4812 -13.4812 5.0015 5.0015 5.1559 5.1559 5.1936 5.1936 7.5755 7.5755 8.9135 8.9135 k = 0.2411 0.3409 0.5905 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6366 -14.6366 -13.4937 -13.4937 -13.4838 -13.4838 5.0451 5.0451 5.1465 5.1465 5.1794 5.1794 7.5393 7.5393 8.9184 8.9184 k = 0.2455 0.3472 0.6014 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6367 -14.6367 -13.4913 -13.4913 -13.4863 -13.4863 5.0717 5.0717 5.1453 5.1453 5.1663 5.1663 7.5174 7.5174 8.9227 8.9239 k = 0.2500 0.3536 0.6124 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6367 -14.6367 -13.4889 -13.4889 -13.4888 -13.4888 5.0791 5.0791 5.1541 5.1541 5.1541 5.1541 7.5102 7.5102 8.9240 8.9240 k = 0.2500 0.3536 0.6124 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6367 -14.6367 -13.4889 -13.4889 -13.4888 -13.4888 5.0791 5.0791 5.1541 5.1541 5.1541 5.1541 7.5102 7.5102 8.9240 8.9240 k = 0.2545 0.3409 0.6124 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6367 -14.6367 -13.4913 -13.4913 -13.4863 -13.4863 5.0752 5.0752 5.1429 5.1429 5.1653 5.1653 7.5173 7.5173 8.9221 8.9242 k = 0.2589 0.3283 0.6124 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6366 -14.6366 -13.4938 -13.4938 -13.4838 -13.4838 5.0676 5.0676 5.1325 5.1325 5.1718 5.1718 7.5379 7.5379 8.9183 8.9230 k = 0.2634 0.3157 0.6124 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6366 -14.6366 -13.4962 -13.4962 -13.4812 -13.4812 5.0589 5.0589 5.1230 5.1230 5.1719 5.1719 7.5710 7.5710 8.9126 8.9196 k = 0.2679 0.3030 0.6124 ( 1661 PWs) bands (ev): -31.8586 -31.8586 -14.6366 -14.6366 -13.4985 -13.4985 -13.4787 -13.4787 5.0503 5.0503 5.1142 5.1142 5.1658 5.1658 7.6151 7.6151 8.9050 8.9050 k = 0.2723 0.2904 0.6124 ( 1661 PWs) bands (ev): -31.8586 -31.8586 -14.6366 -14.6366 -13.5008 -13.5008 -13.4761 -13.4761 5.0418 5.0418 5.1061 5.1061 5.1547 5.1547 7.6687 7.6687 8.8954 8.8956 k = 0.2768 0.2778 0.6124 ( 1661 PWs) bands (ev): -31.8586 -31.8586 -14.6367 -14.6367 -13.5030 -13.5030 -13.4737 -13.4737 5.0338 5.0338 5.0986 5.0986 5.1397 5.1397 7.7302 7.7302 8.8839 8.8978 k = 0.2812 0.2652 0.6124 ( 1661 PWs) bands (ev): -31.8586 -31.8586 -14.6367 -14.6367 -13.5051 -13.5051 -13.4713 -13.4713 5.0262 5.0262 5.0917 5.0917 5.1221 5.1221 7.7980 7.7980 8.8696 8.8696 k = 0.2857 0.2525 0.6124 ( 1661 PWs) bands (ev): -31.8586 -31.8586 -14.6368 -14.6368 -13.5072 -13.5072 -13.4690 -13.4690 5.0189 5.0189 5.0853 5.0853 5.1032 5.1032 7.8706 7.8706 8.8532 8.8534 k = 0.2902 0.2399 0.6124 ( 1667 PWs) bands (ev): -31.8586 -31.8586 -14.6369 -14.6369 -13.5092 -13.5092 -13.4669 -13.4669 5.0120 5.0120 5.0794 5.0794 5.0841 5.0841 7.9469 7.9469 8.8345 8.8345 k = 0.2946 0.2273 0.6124 ( 1667 PWs) bands (ev): -31.8585 -31.8585 -14.6371 -14.6371 -13.5112 -13.5112 -13.4649 -13.4649 5.0054 5.0054 5.0658 5.0658 5.0739 5.0739 8.0256 8.0256 8.8133 8.8134 k = 0.2991 0.2147 0.6124 ( 1658 PWs) bands (ev): -31.8585 -31.8585 -14.6373 -14.6373 -13.5130 -13.5130 -13.4630 -13.4630 4.9989 4.9989 5.0491 5.0491 5.0687 5.0687 8.1056 8.1056 8.7898 8.7898 k = 0.3036 0.2020 0.6124 ( 1664 PWs) bands (ev): -31.8584 -31.8584 -14.6375 -14.6375 -13.5148 -13.5148 -13.4614 -13.4614 4.9928 4.9928 5.0346 5.0346 5.0638 5.0638 8.1863 8.1863 8.7640 8.7640 k = 0.3080 0.1894 0.6124 ( 1664 PWs) bands (ev): -31.8584 -31.8584 -14.6378 -14.6378 -13.5165 -13.5165 -13.4599 -13.4599 4.9871 4.9871 5.0227 5.0227 5.0592 5.0592 8.2667 8.2667 8.7360 8.7360 k = 0.3125 0.1768 0.6124 ( 1664 PWs) bands (ev): -31.8583 -31.8583 -14.6381 -14.6381 -13.5181 -13.5181 -13.4587 -13.4587 4.9825 4.9825 5.0133 5.0133 5.0547 5.0547 8.3464 8.3464 8.7059 8.7059 k = 0.3170 0.1641 0.6124 ( 1664 PWs) bands (ev): -31.8582 -31.8582 -14.6384 -14.6384 -13.5196 -13.5196 -13.4577 -13.4577 4.9793 4.9793 5.0063 5.0063 5.0504 5.0504 8.4246 8.4246 8.6740 8.6740 k = 0.3214 0.1515 0.6124 ( 1664 PWs) bands (ev): -31.8581 -31.8581 -14.6389 -14.6389 -13.5211 -13.5211 -13.4569 -13.4569 4.9778 4.9778 5.0018 5.0018 5.0460 5.0460 8.5010 8.5010 8.6407 8.6407 k = 0.3259 0.1389 0.6124 ( 1662 PWs) bands (ev): -31.8580 -31.8580 -14.6393 -14.6393 -13.5224 -13.5224 -13.4564 -13.4564 4.9774 4.9774 5.0005 5.0005 5.0417 5.0417 8.5722 8.5722 8.6092 8.6092 k = 0.3304 0.1263 0.6124 ( 1656 PWs) bands (ev): -31.8579 -31.8579 -14.6398 -14.6398 -13.5236 -13.5236 -13.4561 -13.4561 4.9765 4.9765 5.0045 5.0045 5.0373 5.0373 8.5662 8.5662 8.6015 8.6015 k = 0.3348 0.1136 0.6124 ( 1653 PWs) bands (ev): -31.8577 -31.8577 -14.6404 -14.6404 -13.5248 -13.5248 -13.4561 -13.4561 4.9741 4.9741 5.0146 5.0146 5.0328 5.0328 8.5300 8.5300 8.5654 8.5654 k = 0.3393 0.1010 0.6124 ( 1665 PWs) bands (ev): -31.8576 -31.8576 -14.6410 -14.6410 -13.5259 -13.5259 -13.4563 -13.4563 4.9708 4.9708 5.0281 5.0281 5.0305 5.0305 8.4925 8.4925 8.5287 8.5287 k = 0.3438 0.0884 0.6124 ( 1665 PWs) bands (ev): -31.8574 -31.8574 -14.6417 -14.6417 -13.5268 -13.5268 -13.4568 -13.4568 4.9670 4.9670 5.0232 5.0232 5.0518 5.0518 8.4547 8.4547 8.4919 8.4919 k = 0.3482 0.0758 0.6124 ( 1665 PWs) bands (ev): -31.8572 -31.8572 -14.6424 -14.6424 -13.5277 -13.5277 -13.4576 -13.4576 4.9629 4.9629 5.0179 5.0179 5.0784 5.0784 8.4168 8.4168 8.4551 8.4551 k = 0.3527 0.0631 0.6124 ( 1665 PWs) bands (ev): -31.8570 -31.8570 -14.6432 -14.6432 -13.5285 -13.5285 -13.4586 -13.4586 4.9585 4.9585 5.0124 5.0124 5.1103 5.1103 8.3793 8.3793 8.4189 8.4189 k = 0.3571 0.0505 0.6124 ( 1665 PWs) bands (ev): -31.8568 -31.8568 -14.6440 -14.6440 -13.5293 -13.5293 -13.4599 -13.4599 4.9538 4.9538 5.0064 5.0064 5.1475 5.1475 8.3425 8.3425 8.3834 8.3834 k = 0.3616 0.0379 0.6124 ( 1677 PWs) bands (ev): -31.8566 -31.8566 -14.6448 -14.6448 -13.5299 -13.5299 -13.4614 -13.4614 4.9489 4.9489 5.0000 5.0000 5.1900 5.1900 8.3066 8.3066 8.3490 8.3490 k = 0.3661 0.0253 0.6124 ( 1677 PWs) bands (ev): -31.8563 -31.8563 -14.6457 -14.6457 -13.5305 -13.5305 -13.4631 -13.4631 4.9435 4.9435 4.9931 4.9931 5.2378 5.2378 8.2721 8.2721 8.3161 8.3161 k = 0.3705 0.0126 0.6124 ( 1683 PWs) bands (ev): -31.8561 -31.8561 -14.6467 -14.6467 -13.5309 -13.5309 -13.4650 -13.4650 4.9378 4.9378 4.9858 4.9858 5.2911 5.2911 8.2390 8.2390 8.2848 8.2848 k = 0.3750-0.0000 0.6124 ( 1689 PWs) bands (ev): -31.8558 -31.8558 -14.6477 -14.6477 -13.5313 -13.5313 -13.4672 -13.4672 4.9317 4.9317 4.9779 4.9779 5.3496 5.3496 8.2077 8.2077 8.2554 8.2554 k = 0.3795-0.0126 0.6124 ( 1677 PWs) bands (ev): -31.8555 -31.8555 -14.6487 -14.6487 -13.5317 -13.5317 -13.4695 -13.4695 4.9252 4.9252 4.9694 4.9694 5.4134 5.4134 8.1784 8.1784 8.2282 8.2282 k = 0.3839-0.0253 0.6124 ( 1671 PWs) bands (ev): -31.8553 -31.8553 -14.6497 -14.6497 -13.5319 -13.5319 -13.4720 -13.4720 4.9183 4.9183 4.9605 4.9605 5.4826 5.4826 8.1513 8.1513 8.2033 8.2033 k = 0.3884-0.0379 0.6124 ( 1671 PWs) bands (ev): -31.8550 -31.8550 -14.6508 -14.6508 -13.5321 -13.5321 -13.4747 -13.4747 4.9109 4.9109 4.9510 4.9510 5.5569 5.5569 8.1265 8.1265 8.1808 8.1808 k = 0.3929-0.0505 0.6124 ( 1671 PWs) bands (ev): -31.8547 -31.8547 -14.6519 -14.6519 -13.5323 -13.5323 -13.4774 -13.4774 4.9031 4.9031 4.9410 4.9410 5.6363 5.6363 8.1042 8.1042 8.1611 8.1611 k = 0.3973-0.0631 0.6124 ( 1677 PWs) bands (ev): -31.8544 -31.8544 -14.6530 -14.6530 -13.5324 -13.5324 -13.4803 -13.4803 4.8948 4.8948 4.9304 4.9304 5.7209 5.7209 8.0844 8.0844 8.1440 8.1440 k = 0.4018-0.0758 0.6124 ( 1671 PWs) bands (ev): -31.8541 -31.8541 -14.6541 -14.6541 -13.5324 -13.5324 -13.4833 -13.4833 4.8862 4.8862 4.9195 4.9195 5.8104 5.8104 8.0674 8.0674 8.1298 8.1298 k = 0.4062-0.0884 0.6124 ( 1674 PWs) bands (ev): -31.8538 -31.8538 -14.6553 -14.6553 -13.5324 -13.5324 -13.4863 -13.4863 4.8771 4.8771 4.9081 4.9081 5.9047 5.9047 8.0530 8.0531 8.1184 8.1184 k = 0.4107-0.1010 0.6124 ( 1668 PWs) bands (ev): -31.8535 -31.8535 -14.6564 -14.6564 -13.5324 -13.5324 -13.4894 -13.4894 4.8678 4.8678 4.8965 4.8965 6.0038 6.0038 8.0415 8.0415 8.1099 8.1099 k = 0.4152-0.1136 0.6124 ( 1668 PWs) bands (ev): -31.8532 -31.8532 -14.6576 -14.6576 -13.5323 -13.5323 -13.4925 -13.4925 4.8582 4.8582 4.8845 4.8845 6.1074 6.1074 8.0326 8.0326 8.1042 8.1042 k = 0.4196-0.1263 0.6124 ( 1668 PWs) bands (ev): -31.8529 -31.8529 -14.6587 -14.6587 -13.5322 -13.5322 -13.4956 -13.4956 4.8484 4.8484 4.8724 4.8724 6.2154 6.2154 8.0264 8.0264 8.1013 8.1013 k = 0.4241-0.1389 0.6124 ( 1686 PWs) bands (ev): -31.8527 -31.8527 -14.6599 -14.6599 -13.5320 -13.5320 -13.4987 -13.4987 4.8384 4.8384 4.8601 4.8601 6.3277 6.3277 8.0228 8.0228 8.1012 8.1012 k = 0.4286-0.1515 0.6124 ( 1680 PWs) bands (ev): -31.8524 -31.8524 -14.6610 -14.6610 -13.5319 -13.5319 -13.5017 -13.5017 4.8284 4.8284 4.8479 4.8479 6.4438 6.4438 8.0218 8.0218 8.1036 8.1036 k = 0.4330-0.1641 0.6124 ( 1680 PWs) bands (ev): -31.8521 -31.8521 -14.6621 -14.6621 -13.5317 -13.5317 -13.5046 -13.5046 4.8184 4.8184 4.8358 4.8358 6.5637 6.5637 8.0232 8.0232 8.1085 8.1085 k = 0.4375-0.1768 0.6124 ( 1683 PWs) bands (ev): -31.8518 -31.8518 -14.6631 -14.6631 -13.5315 -13.5315 -13.5075 -13.5075 4.8085 4.8085 4.8238 4.8238 6.6870 6.6870 8.0268 8.0268 8.1156 8.1156 k = 0.4420-0.1894 0.6124 ( 1674 PWs) bands (ev): -31.8516 -31.8516 -14.6641 -14.6641 -13.5313 -13.5313 -13.5103 -13.5103 4.7988 4.7988 4.8121 4.8121 6.8132 6.8132 8.0325 8.0325 8.1248 8.1248 k = 0.4464-0.2020 0.6124 ( 1662 PWs) bands (ev): -31.8514 -31.8514 -14.6651 -14.6651 -13.5311 -13.5311 -13.5129 -13.5129 4.7894 4.7894 4.8008 4.8008 6.9419 6.9419 8.0400 8.0400 8.1358 8.1358 k = 0.4509-0.2147 0.6124 ( 1662 PWs) bands (ev): -31.8511 -31.8511 -14.6660 -14.6660 -13.5309 -13.5309 -13.5154 -13.5154 4.7803 4.7803 4.7900 4.7900 7.0725 7.0725 8.0492 8.0492 8.1483 8.1483 k = 0.4554-0.2273 0.6124 ( 1668 PWs) bands (ev): -31.8509 -31.8509 -14.6669 -14.6669 -13.5307 -13.5307 -13.5177 -13.5177 4.7717 4.7717 4.7798 4.7798 7.2043 7.2043 8.0598 8.0598 8.1620 8.1620 k = 0.4598-0.2399 0.6124 ( 1668 PWs) bands (ev): -31.8507 -31.8507 -14.6677 -14.6677 -13.5305 -13.5305 -13.5199 -13.5199 4.7637 4.7637 4.7703 4.7703 7.3363 7.3363 8.0717 8.0717 8.1764 8.1764 k = 0.4643-0.2525 0.6124 ( 1668 PWs) bands (ev): -31.8505 -31.8505 -14.6684 -14.6684 -13.5303 -13.5303 -13.5218 -13.5218 4.7563 4.7563 4.7615 4.7615 7.4671 7.4671 8.0846 8.0846 8.1913 8.1913 k = 0.4688-0.2652 0.6124 ( 1668 PWs) bands (ev): -31.8504 -31.8504 -14.6691 -14.6691 -13.5302 -13.5302 -13.5236 -13.5236 4.7495 4.7495 4.7535 4.7535 7.5949 7.5949 8.0986 8.0986 8.2062 8.2062 k = 0.4732-0.2778 0.6124 ( 1674 PWs) bands (ev): -31.8503 -31.8503 -14.6696 -14.6696 -13.5300 -13.5300 -13.5251 -13.5251 4.7435 4.7435 4.7465 4.7465 7.7171 7.7171 8.1140 8.1140 8.2205 8.2205 k = 0.4777-0.2904 0.6124 ( 1674 PWs) bands (ev): -31.8501 -31.8501 -14.6701 -14.6701 -13.5299 -13.5299 -13.5265 -13.5265 4.7384 4.7384 4.7404 4.7404 7.8295 7.8295 8.1321 8.1321 8.2337 8.2337 k = 0.4821-0.3030 0.6124 ( 1680 PWs) bands (ev): -31.8500 -31.8500 -14.6706 -14.6706 -13.5298 -13.5298 -13.5276 -13.5276 4.7341 4.7341 4.7354 4.7354 7.9257 7.9257 8.1553 8.1553 8.2455 8.2455 k = 0.4866-0.3157 0.6124 ( 1686 PWs) bands (ev): -31.8500 -31.8500 -14.6709 -14.6709 -13.5297 -13.5297 -13.5284 -13.5284 4.7307 4.7307 4.7314 4.7314 7.9973 7.9973 8.1869 8.1869 8.2552 8.2552 k = 0.4911-0.3283 0.6124 ( 1686 PWs) bands (ev): -31.8499 -31.8499 -14.6711 -14.6711 -13.5296 -13.5296 -13.5291 -13.5291 4.7282 4.7282 4.7285 4.7285 8.0405 8.0405 8.2249 8.2249 8.2625 8.2625 k = 0.4955-0.3409 0.6124 ( 1686 PWs) bands (ev): -31.8499 -31.8499 -14.6713 -14.6713 -13.5296 -13.5296 -13.5294 -13.5294 4.7267 4.7267 4.7268 4.7268 8.0612 8.0612 8.2564 8.2564 8.2670 8.2670 k = 0.5000-0.3536 0.6124 ( 1686 PWs) bands (ev): -31.8499 -31.8499 -14.6713 -14.6713 -13.5296 -13.5296 -13.5296 -13.5296 4.7262 4.7262 4.7262 4.7262 8.0673 8.0673 8.2685 8.2685 8.2685 8.2685 k = 0.2500 0.3536 0.6124 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6367 -14.6367 -13.4889 -13.4889 -13.4888 -13.4888 5.0791 5.0791 5.1541 5.1541 5.1541 5.1541 7.5102 7.5102 8.9240 8.9240 k = 0.2424 0.3428 0.6124 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6367 -14.6367 -13.4913 -13.4913 -13.4864 -13.4864 5.0742 5.0742 5.1423 5.1423 5.1671 5.1671 7.5171 7.5171 8.9225 8.9241 k = 0.2348 0.3321 0.6124 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6366 -14.6366 -13.4936 -13.4936 -13.4839 -13.4839 5.0617 5.0617 5.1262 5.1262 5.1843 5.1843 7.5374 7.5374 8.9176 8.9176 k = 0.2273 0.3214 0.6124 ( 1664 PWs) bands (ev): -31.8586 -31.8586 -14.6366 -14.6366 -13.4960 -13.4960 -13.4813 -13.4813 5.0443 5.0443 5.1044 5.1044 5.2052 5.2052 7.5705 7.5705 8.9110 8.9110 k = 0.2197 0.3107 0.6124 ( 1668 PWs) bands (ev): -31.8586 -31.8586 -14.6366 -14.6366 -13.4982 -13.4982 -13.4788 -13.4788 5.0218 5.0218 5.0790 5.0790 5.2287 5.2287 7.6152 7.6152 8.9023 8.9023 k = 0.2121 0.3000 0.6124 ( 1670 PWs) bands (ev): -31.8586 -31.8586 -14.6365 -14.6365 -13.5004 -13.5004 -13.4762 -13.4762 4.9910 4.9910 5.0551 5.0551 5.2543 5.2543 7.6701 7.6701 8.8921 8.8921 k = 0.2045 0.2893 0.6124 ( 1666 PWs) bands (ev): -31.8587 -31.8587 -14.6365 -14.6365 -13.5025 -13.5025 -13.4736 -13.4736 4.9502 4.9502 5.0357 5.0357 5.2816 5.2816 7.7336 7.7336 8.8811 8.8811 k = 0.1970 0.2786 0.6124 ( 1662 PWs) bands (ev): -31.8587 -31.8587 -14.6364 -14.6364 -13.5046 -13.5046 -13.4710 -13.4710 4.9012 4.9012 5.0204 5.0204 5.3103 5.3103 7.8038 7.8038 8.8700 8.8700 k = 0.1894 0.2678 0.6124 ( 1662 PWs) bands (ev): -31.8587 -31.8587 -14.6363 -14.6363 -13.5066 -13.5066 -13.4684 -13.4684 4.8468 4.8468 5.0077 5.0077 5.3404 5.3404 7.8786 7.8786 8.8602 8.8602 k = 0.1818 0.2571 0.6124 ( 1662 PWs) bands (ev): -31.8587 -31.8587 -14.6362 -14.6362 -13.5085 -13.5085 -13.4658 -13.4658 4.7886 4.7886 4.9969 4.9969 5.3717 5.3717 7.9558 7.9558 8.8531 8.8531 k = 0.1742 0.2464 0.6124 ( 1658 PWs) bands (ev): -31.8588 -31.8588 -14.6361 -14.6361 -13.5103 -13.5103 -13.4632 -13.4632 4.7281 4.7281 4.9876 4.9876 5.4040 5.4040 8.0326 8.0326 8.8506 8.8506 k = 0.1667 0.2357 0.6124 ( 1658 PWs) bands (ev): -31.8588 -31.8588 -14.6360 -14.6360 -13.5121 -13.5121 -13.4607 -13.4607 4.6663 4.6663 4.9796 4.9796 5.4373 5.4373 8.1059 8.1059 8.8550 8.8550 k = 0.1591 0.2250 0.6124 ( 1658 PWs) bands (ev): -31.8588 -31.8588 -14.6359 -14.6359 -13.5137 -13.5137 -13.4582 -13.4582 4.6040 4.6040 4.9727 4.9727 5.4714 5.4714 8.1719 8.1719 8.8683 8.8683 k = 0.1515 0.2143 0.6124 ( 1658 PWs) bands (ev): -31.8588 -31.8588 -14.6358 -14.6358 -13.5153 -13.5153 -13.4557 -13.4557 4.5418 4.5418 4.9668 4.9668 5.5062 5.5062 8.2269 8.2269 8.8847 8.8847 k = 0.1439 0.2036 0.6124 ( 1658 PWs) bands (ev): -31.8589 -31.8589 -14.6357 -14.6357 -13.5168 -13.5168 -13.4533 -13.4533 4.4804 4.4804 4.9618 4.9618 5.5416 5.5416 8.2682 8.2682 8.8887 8.8887 k = 0.1364 0.1928 0.6124 ( 1658 PWs) bands (ev): -31.8589 -31.8589 -14.6356 -14.6356 -13.5182 -13.5182 -13.4510 -13.4510 4.4201 4.4201 4.9577 4.9577 5.5774 5.5774 8.2954 8.2954 8.8871 8.8871 k = 0.1288 0.1821 0.6124 ( 1656 PWs) bands (ev): -31.8589 -31.8589 -14.6355 -14.6355 -13.5195 -13.5195 -13.4487 -13.4487 4.3615 4.3615 4.9543 4.9543 5.6133 5.6133 8.3101 8.3101 8.8841 8.8841 k = 0.1212 0.1714 0.6124 ( 1656 PWs) bands (ev): -31.8590 -31.8590 -14.6354 -14.6354 -13.5208 -13.5208 -13.4465 -13.4465 4.3049 4.3049 4.9517 4.9517 5.6493 5.6493 8.3149 8.3149 8.8808 8.8808 k = 0.1136 0.1607 0.6124 ( 1658 PWs) bands (ev): -31.8590 -31.8590 -14.6353 -14.6353 -13.5219 -13.5219 -13.4444 -13.4444 4.2505 4.2505 4.9496 4.9496 5.6851 5.6851 8.3128 8.3128 8.8774 8.8774 k = 0.1061 0.1500 0.6124 ( 1662 PWs) bands (ev): -31.8590 -31.8590 -14.6352 -14.6352 -13.5230 -13.5230 -13.4424 -13.4424 4.1987 4.1987 4.9481 4.9481 5.7204 5.7204 8.3059 8.3059 8.8739 8.8739 k = 0.0985 0.1393 0.6124 ( 1662 PWs) bands (ev): -31.8591 -31.8591 -14.6351 -14.6351 -13.5240 -13.5240 -13.4405 -13.4405 4.1496 4.1496 4.9471 4.9471 5.7550 5.7550 8.2961 8.2961 8.8704 8.8704 k = 0.0909 0.1286 0.6124 ( 1662 PWs) bands (ev): -31.8591 -31.8591 -14.6350 -14.6350 -13.5249 -13.5249 -13.4387 -13.4387 4.1035 4.1035 4.9464 4.9464 5.7888 5.7888 8.2845 8.2845 8.8671 8.8671 k = 0.0833 0.1179 0.6124 ( 1652 PWs) bands (ev): -31.8591 -31.8591 -14.6349 -14.6349 -13.5258 -13.5258 -13.4370 -13.4370 4.0606 4.0606 4.9462 4.9462 5.8213 5.8213 8.2721 8.2721 8.8638 8.8638 k = 0.0758 0.1071 0.6124 ( 1656 PWs) bands (ev): -31.8591 -31.8591 -14.6348 -14.6348 -13.5265 -13.5265 -13.4354 -13.4354 4.0209 4.0209 4.9461 4.9461 5.8523 5.8523 8.2594 8.2594 8.8608 8.8608 k = 0.0682 0.0964 0.6124 ( 1662 PWs) bands (ev): -31.8592 -31.8592 -14.6347 -14.6347 -13.5272 -13.5272 -13.4340 -13.4340 3.9847 3.9847 4.9463 4.9463 5.8815 5.8815 8.2471 8.2471 8.8579 8.8579 k = 0.0606 0.0857 0.6124 ( 1666 PWs) bands (ev): -31.8592 -31.8592 -14.6346 -14.6346 -13.5278 -13.5278 -13.4327 -13.4327 3.9520 3.9520 4.9467 4.9467 5.9087 5.9087 8.2354 8.2354 8.8553 8.8553 k = 0.0530 0.0750 0.6124 ( 1670 PWs) bands (ev): -31.8592 -31.8592 -14.6345 -14.6345 -13.5284 -13.5284 -13.4315 -13.4315 3.9229 3.9229 4.9471 4.9471 5.9335 5.9335 8.2246 8.2246 8.8529 8.8529 k = 0.0455 0.0643 0.6124 ( 1666 PWs) bands (ev): -31.8592 -31.8592 -14.6345 -14.6345 -13.5288 -13.5288 -13.4305 -13.4305 3.8976 3.8976 4.9476 4.9476 5.9557 5.9557 8.2149 8.2149 8.8508 8.8508 k = 0.0379 0.0536 0.6124 ( 1670 PWs) bands (ev): -31.8592 -31.8592 -14.6344 -14.6344 -13.5292 -13.5292 -13.4296 -13.4296 3.8760 3.8760 4.9481 4.9481 5.9750 5.9750 8.2064 8.2064 8.8489 8.8490 k = 0.0303 0.0429 0.6124 ( 1670 PWs) bands (ev): -31.8593 -31.8593 -14.6344 -14.6344 -13.5295 -13.5295 -13.4289 -13.4289 3.8583 3.8583 4.9485 4.9485 5.9911 5.9911 8.1994 8.1994 8.8474 8.8474 k = 0.0227 0.0321 0.6124 ( 1670 PWs) bands (ev): -31.8593 -31.8593 -14.6343 -14.6343 -13.5298 -13.5298 -13.4284 -13.4284 3.8444 3.8444 4.9489 4.9489 6.0039 6.0039 8.1938 8.1938 8.8462 8.8463 k = 0.0152 0.0214 0.6124 ( 1668 PWs) bands (ev): -31.8593 -31.8593 -14.6343 -14.6343 -13.5299 -13.5299 -13.4280 -13.4280 3.8345 3.8345 4.9492 4.9492 6.0132 6.0132 8.1898 8.1898 8.8454 8.8454 k = 0.0076 0.0107 0.6124 ( 1674 PWs) bands (ev): -31.8593 -31.8593 -14.6343 -14.6343 -13.5300 -13.5300 -13.4277 -13.4277 3.8286 3.8286 4.9494 4.9494 6.0188 6.0188 8.1874 8.1874 8.8449 8.8449 k = 0.0000 0.0000 0.6124 ( 1674 PWs) bands (ev): -31.8593 -31.8593 -14.6343 -14.6343 -13.5301 -13.5301 -13.4276 -13.4276 3.8266 3.8266 4.9494 4.9494 6.0206 6.0206 8.1866 8.1866 8.8447 8.8447 Writing output data file Sr.save init_run : 0.10s CPU 0.19s WALL ( 1 calls) electrons : 25.81s CPU 26.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 25.80s CPU 26.49s 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 : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 308 calls) cegterg : 24.09s CPU 24.60s WALL ( 395 calls) Called by sum_band: Called by *egterg: h_psi : 11.23s CPU 11.44s WALL ( 6499 calls) s_psi : 0.30s CPU 0.30s WALL ( 6499 calls) g_psi : 0.02s CPU 0.03s WALL ( 5796 calls) cdiaghg : 11.66s CPU 12.04s WALL ( 6104 calls) cegterg:over : 0.70s CPU 0.70s WALL ( 5796 calls) cegterg:upda : 0.61s CPU 0.61s WALL ( 5796 calls) cegterg:last : 0.30s CPU 0.30s WALL ( 1077 calls) cdiaghg:chol : 0.60s CPU 0.66s WALL ( 6104 calls) cdiaghg:inve : 0.14s CPU 0.14s WALL ( 6104 calls) cdiaghg:para : 0.91s CPU 0.89s WALL ( 12208 calls) Called by h_psi: h_psi:vloc : 10.53s CPU 10.67s WALL ( 6499 calls) h_psi:vnl : 0.67s CPU 0.74s WALL ( 6499 calls) add_vuspsi : 0.28s CPU 0.37s WALL ( 6499 calls) General routines calbec : 0.38s CPU 0.36s WALL ( 6499 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.78s CPU 9.89s WALL ( 237768 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.06s WALL ( 616 calls) Parallel routines fft_scatter : 5.07s CPU 4.94s WALL ( 237791 calls) PWSCF : 30.57s CPU 44.33s WALL This run was terminated on: 21:16:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=