Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:59:17 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: ./Ba.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 21 6 529 358 61 Max 27 22 7 534 378 64 Sum 969 765 229 19141 13331 2243 bravais-lattice index = 14 lattice parameter (alat) = 8.1828 a.u. unit-cell volume = 421.7708 (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 = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.182754 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 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= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0079365 -0.0056120 0.0097202), wk = 0.0033223 k( 3) = ( 0.0158730 -0.0112239 0.0194404), wk = 0.0033223 k( 4) = ( 0.0238095 -0.0168359 0.0291606), wk = 0.0033223 k( 5) = ( 0.0317460 -0.0224478 0.0388808), wk = 0.0033223 k( 6) = ( 0.0396825 -0.0280598 0.0486010), wk = 0.0033223 k( 7) = ( 0.0476191 -0.0336718 0.0583212), wk = 0.0033223 k( 8) = ( 0.0555556 -0.0392837 0.0680414), wk = 0.0033223 k( 9) = ( 0.0634921 -0.0448957 0.0777616), wk = 0.0033223 k( 10) = ( 0.0714286 -0.0505076 0.0874818), wk = 0.0033223 k( 11) = ( 0.0793651 -0.0561196 0.0972020), wk = 0.0033223 k( 12) = ( 0.0873016 -0.0617315 0.1069222), wk = 0.0033223 k( 13) = ( 0.0952381 -0.0673435 0.1166424), wk = 0.0033223 k( 14) = ( 0.1031746 -0.0729555 0.1263626), wk = 0.0033223 k( 15) = ( 0.1111111 -0.0785674 0.1360828), wk = 0.0033223 k( 16) = ( 0.1190476 -0.0841794 0.1458030), wk = 0.0033223 k( 17) = ( 0.1269841 -0.0897913 0.1555232), wk = 0.0033223 k( 18) = ( 0.1349206 -0.0954033 0.1652433), wk = 0.0033223 k( 19) = ( 0.1428571 -0.1010153 0.1749635), wk = 0.0033223 k( 20) = ( 0.1507937 -0.1066272 0.1846837), wk = 0.0033223 k( 21) = ( 0.1587302 -0.1122392 0.1944039), wk = 0.0033223 k( 22) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0033223 k( 23) = ( 0.1746032 -0.1234631 0.2138443), wk = 0.0033223 k( 24) = ( 0.1825397 -0.1290750 0.2235645), wk = 0.0033223 k( 25) = ( 0.1904762 -0.1346870 0.2332847), wk = 0.0033223 k( 26) = ( 0.1984127 -0.1402990 0.2430049), wk = 0.0033223 k( 27) = ( 0.2063492 -0.1459109 0.2527251), wk = 0.0033223 k( 28) = ( 0.2142857 -0.1515229 0.2624453), wk = 0.0033223 k( 29) = ( 0.2222222 -0.1571348 0.2721655), wk = 0.0033223 k( 30) = ( 0.2301587 -0.1627468 0.2818857), wk = 0.0033223 k( 31) = ( 0.2380952 -0.1683588 0.2916059), wk = 0.0033223 k( 32) = ( 0.2460317 -0.1739707 0.3013261), wk = 0.0033223 k( 33) = ( 0.2539683 -0.1795827 0.3110463), wk = 0.0033223 k( 34) = ( 0.2619048 -0.1851946 0.3207665), wk = 0.0033223 k( 35) = ( 0.2698413 -0.1908066 0.3304867), wk = 0.0033223 k( 36) = ( 0.2777778 -0.1964186 0.3402069), wk = 0.0033223 k( 37) = ( 0.2857143 -0.2020305 0.3499271), wk = 0.0033223 k( 38) = ( 0.2936508 -0.2076425 0.3596473), wk = 0.0033223 k( 39) = ( 0.3015873 -0.2132544 0.3693675), wk = 0.0033223 k( 40) = ( 0.3095238 -0.2188664 0.3790877), wk = 0.0033223 k( 41) = ( 0.3174603 -0.2244783 0.3888079), wk = 0.0033223 k( 42) = ( 0.3253968 -0.2300903 0.3985281), wk = 0.0033223 k( 43) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0033223 k( 44) = ( 0.3412698 -0.2413142 0.4179685), wk = 0.0033223 k( 45) = ( 0.3492063 -0.2469262 0.4276887), wk = 0.0033223 k( 46) = ( 0.3571429 -0.2525381 0.4374089), wk = 0.0033223 k( 47) = ( 0.3650794 -0.2581501 0.4471291), wk = 0.0033223 k( 48) = ( 0.3730159 -0.2637621 0.4568493), wk = 0.0033223 k( 49) = ( 0.3809524 -0.2693740 0.4665695), wk = 0.0033223 k( 50) = ( 0.3888889 -0.2749860 0.4762897), wk = 0.0033223 k( 51) = ( 0.3968254 -0.2805979 0.4860099), wk = 0.0033223 k( 52) = ( 0.4047619 -0.2862099 0.4957301), wk = 0.0033223 k( 53) = ( 0.4126984 -0.2918218 0.5054503), wk = 0.0033223 k( 54) = ( 0.4206349 -0.2974338 0.5151705), wk = 0.0033223 k( 55) = ( 0.4285714 -0.3030458 0.5248907), wk = 0.0033223 k( 56) = ( 0.4365079 -0.3086577 0.5346109), wk = 0.0033223 k( 57) = ( 0.4444444 -0.3142697 0.5443310), wk = 0.0033223 k( 58) = ( 0.4523810 -0.3198816 0.5540512), wk = 0.0033223 k( 59) = ( 0.4603175 -0.3254936 0.5637714), wk = 0.0033223 k( 60) = ( 0.4682540 -0.3311056 0.5734916), wk = 0.0033223 k( 61) = ( 0.4761905 -0.3367175 0.5832118), wk = 0.0033223 k( 62) = ( 0.4841270 -0.3423295 0.5929320), wk = 0.0033223 k( 63) = ( 0.4920635 -0.3479414 0.6026522), wk = 0.0033223 k( 64) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0033223 k( 65) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0033223 k( 66) = ( 0.4888889 -0.3456966 0.6123724), wk = 0.0033223 k( 67) = ( 0.4777778 -0.3378399 0.6123724), wk = 0.0033223 k( 68) = ( 0.4666667 -0.3299832 0.6123724), wk = 0.0033223 k( 69) = ( 0.4555556 -0.3221264 0.6123724), wk = 0.0033223 k( 70) = ( 0.4444444 -0.3142697 0.6123724), wk = 0.0033223 k( 71) = ( 0.4333333 -0.3064129 0.6123724), wk = 0.0033223 k( 72) = ( 0.4222222 -0.2985562 0.6123724), wk = 0.0033223 k( 73) = ( 0.4111111 -0.2906995 0.6123724), wk = 0.0033223 k( 74) = ( 0.4000000 -0.2828427 0.6123724), wk = 0.0033223 k( 75) = ( 0.3888889 -0.2749860 0.6123724), wk = 0.0033223 k( 76) = ( 0.3777778 -0.2671292 0.6123724), wk = 0.0033223 k( 77) = ( 0.3666667 -0.2592725 0.6123724), wk = 0.0033223 k( 78) = ( 0.3555556 -0.2514157 0.6123724), wk = 0.0033223 k( 79) = ( 0.3444444 -0.2435590 0.6123724), wk = 0.0033223 k( 80) = ( 0.3333333 -0.2357023 0.6123724), wk = 0.0033223 k( 81) = ( 0.3222222 -0.2278455 0.6123724), wk = 0.0033223 k( 82) = ( 0.3111111 -0.2199888 0.6123724), wk = 0.0033223 k( 83) = ( 0.3000000 -0.2121320 0.6123724), wk = 0.0033223 k( 84) = ( 0.2888889 -0.2042753 0.6123724), wk = 0.0033223 k( 85) = ( 0.2777778 -0.1964186 0.6123724), wk = 0.0033223 k( 86) = ( 0.2666667 -0.1885618 0.6123724), wk = 0.0033223 k( 87) = ( 0.2555556 -0.1807051 0.6123724), wk = 0.0033223 k( 88) = ( 0.2444444 -0.1728483 0.6123724), wk = 0.0033223 k( 89) = ( 0.2333333 -0.1649916 0.6123724), wk = 0.0033223 k( 90) = ( 0.2222222 -0.1571348 0.6123724), wk = 0.0033223 k( 91) = ( 0.2111111 -0.1492781 0.6123724), wk = 0.0033223 k( 92) = ( 0.2000000 -0.1414214 0.6123724), wk = 0.0033223 k( 93) = ( 0.1888889 -0.1335646 0.6123724), wk = 0.0033223 k( 94) = ( 0.1777778 -0.1257079 0.6123724), wk = 0.0033223 k( 95) = ( 0.1666667 -0.1178511 0.6123724), wk = 0.0033223 k( 96) = ( 0.1555556 -0.1099944 0.6123724), wk = 0.0033223 k( 97) = ( 0.1444444 -0.1021376 0.6123724), wk = 0.0033223 k( 98) = ( 0.1333333 -0.0942809 0.6123724), wk = 0.0033223 k( 99) = ( 0.1222222 -0.0864242 0.6123724), wk = 0.0033223 k( 100) = ( 0.1111111 -0.0785674 0.6123724), wk = 0.0033223 k( 101) = ( 0.1000000 -0.0707107 0.6123724), wk = 0.0033223 k( 102) = ( 0.0888889 -0.0628539 0.6123724), wk = 0.0033223 k( 103) = ( 0.0777778 -0.0549972 0.6123724), wk = 0.0033223 k( 104) = ( 0.0666667 -0.0471405 0.6123724), wk = 0.0033223 k( 105) = ( 0.0555556 -0.0392837 0.6123724), wk = 0.0033223 k( 106) = ( 0.0444444 -0.0314270 0.6123724), wk = 0.0033223 k( 107) = ( 0.0333333 -0.0235702 0.6123724), wk = 0.0033223 k( 108) = ( 0.0222222 -0.0157135 0.6123724), wk = 0.0033223 k( 109) = ( 0.0111111 -0.0078567 0.6123724), wk = 0.0033223 k( 110) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0033223 k( 111) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0033223 k( 112) = ( 0.0000000 0.0000000 0.5987642), wk = 0.0033223 k( 113) = ( 0.0000000 0.0000000 0.5851559), wk = 0.0033223 k( 114) = ( 0.0000000 0.0000000 0.5715476), wk = 0.0033223 k( 115) = ( 0.0000000 0.0000000 0.5579393), wk = 0.0033223 k( 116) = ( 0.0000000 0.0000000 0.5443310), wk = 0.0033223 k( 117) = ( 0.0000000 0.0000000 0.5307228), wk = 0.0033223 k( 118) = ( 0.0000000 0.0000000 0.5171145), wk = 0.0033223 k( 119) = ( 0.0000000 0.0000000 0.5035062), wk = 0.0033223 k( 120) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0033223 k( 121) = ( 0.0000000 0.0000000 0.4762897), wk = 0.0033223 k( 122) = ( 0.0000000 0.0000000 0.4626814), wk = 0.0033223 k( 123) = ( 0.0000000 0.0000000 0.4490731), wk = 0.0033223 k( 124) = ( 0.0000000 0.0000000 0.4354648), wk = 0.0033223 k( 125) = ( 0.0000000 0.0000000 0.4218566), wk = 0.0033223 k( 126) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0033223 k( 127) = ( 0.0000000 0.0000000 0.3946400), wk = 0.0033223 k( 128) = ( 0.0000000 0.0000000 0.3810317), wk = 0.0033223 k( 129) = ( 0.0000000 0.0000000 0.3674235), wk = 0.0033223 k( 130) = ( 0.0000000 0.0000000 0.3538152), wk = 0.0033223 k( 131) = ( 0.0000000 0.0000000 0.3402069), wk = 0.0033223 k( 132) = ( 0.0000000 0.0000000 0.3265986), wk = 0.0033223 k( 133) = ( 0.0000000 0.0000000 0.3129904), wk = 0.0033223 k( 134) = ( 0.0000000 0.0000000 0.2993821), wk = 0.0033223 k( 135) = ( 0.0000000 0.0000000 0.2857738), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.2585572), wk = 0.0033223 k( 138) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0033223 k( 139) = ( 0.0000000 0.0000000 0.2313407), wk = 0.0033223 k( 140) = ( 0.0000000 0.0000000 0.2177324), wk = 0.0033223 k( 141) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0033223 k( 142) = ( 0.0000000 0.0000000 0.1905159), wk = 0.0033223 k( 143) = ( 0.0000000 0.0000000 0.1769076), wk = 0.0033223 k( 144) = ( 0.0000000 0.0000000 0.1632993), wk = 0.0033223 k( 145) = ( 0.0000000 0.0000000 0.1496910), wk = 0.0033223 k( 146) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0033223 k( 147) = ( 0.0000000 0.0000000 0.1224745), wk = 0.0033223 k( 148) = ( 0.0000000 0.0000000 0.1088662), wk = 0.0033223 k( 149) = ( 0.0000000 0.0000000 0.0952579), wk = 0.0033223 k( 150) = ( 0.0000000 0.0000000 0.0816497), wk = 0.0033223 k( 151) = ( 0.0000000 0.0000000 0.0680414), wk = 0.0033223 k( 152) = ( 0.0000000 0.0000000 0.0544331), wk = 0.0033223 k( 153) = ( 0.0000000 0.0000000 0.0408248), wk = 0.0033223 k( 154) = ( 0.0000000 0.0000000 0.0272165), wk = 0.0033223 k( 155) = ( 0.0000000 0.0000000 0.0136083), wk = 0.0033223 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 158) = ( 0.0045455 0.0064282 0.0111340), wk = 0.0033223 k( 159) = ( 0.0090909 0.0128565 0.0222681), wk = 0.0033223 k( 160) = ( 0.0136364 0.0192847 0.0334021), wk = 0.0033223 k( 161) = ( 0.0181818 0.0257130 0.0445362), wk = 0.0033223 k( 162) = ( 0.0227273 0.0321412 0.0556702), wk = 0.0033223 k( 163) = ( 0.0272727 0.0385695 0.0668043), wk = 0.0033223 k( 164) = ( 0.0318182 0.0449977 0.0779383), wk = 0.0033223 k( 165) = ( 0.0363636 0.0514260 0.0890724), wk = 0.0033223 k( 166) = ( 0.0409091 0.0578542 0.1002064), wk = 0.0033223 k( 167) = ( 0.0454546 0.0642824 0.1113405), wk = 0.0033223 k( 168) = ( 0.0500000 0.0707107 0.1224745), wk = 0.0033223 k( 169) = ( 0.0545455 0.0771389 0.1336085), wk = 0.0033223 k( 170) = ( 0.0590909 0.0835672 0.1447426), wk = 0.0033223 k( 171) = ( 0.0636364 0.0899954 0.1558766), wk = 0.0033223 k( 172) = ( 0.0681818 0.0964237 0.1670107), wk = 0.0033223 k( 173) = ( 0.0727273 0.1028519 0.1781447), wk = 0.0033223 k( 174) = ( 0.0772727 0.1092801 0.1892788), wk = 0.0033223 k( 175) = ( 0.0818182 0.1157084 0.2004128), wk = 0.0033223 k( 176) = ( 0.0863636 0.1221366 0.2115469), wk = 0.0033223 k( 177) = ( 0.0909091 0.1285649 0.2226809), wk = 0.0033223 k( 178) = ( 0.0954545 0.1349931 0.2338149), wk = 0.0033223 k( 179) = ( 0.1000000 0.1414214 0.2449490), wk = 0.0033223 k( 180) = ( 0.1045454 0.1478496 0.2560830), wk = 0.0033223 k( 181) = ( 0.1090909 0.1542778 0.2672171), wk = 0.0033223 k( 182) = ( 0.1136364 0.1607061 0.2783511), wk = 0.0033223 k( 183) = ( 0.1181818 0.1671343 0.2894852), wk = 0.0033223 k( 184) = ( 0.1227273 0.1735626 0.3006192), wk = 0.0033223 k( 185) = ( 0.1272727 0.1799908 0.3117532), wk = 0.0033223 k( 186) = ( 0.1318182 0.1864191 0.3228873), wk = 0.0033223 k( 187) = ( 0.1363636 0.1928473 0.3340213), wk = 0.0033223 k( 188) = ( 0.1409091 0.1992755 0.3451554), wk = 0.0033223 k( 189) = ( 0.1454545 0.2057038 0.3562894), wk = 0.0033223 k( 190) = ( 0.1500000 0.2121320 0.3674235), wk = 0.0033223 k( 191) = ( 0.1545455 0.2185603 0.3785575), wk = 0.0033223 k( 192) = ( 0.1590909 0.2249885 0.3896916), wk = 0.0033223 k( 193) = ( 0.1636364 0.2314168 0.4008256), wk = 0.0033223 k( 194) = ( 0.1681818 0.2378450 0.4119596), wk = 0.0033223 k( 195) = ( 0.1727273 0.2442732 0.4230937), wk = 0.0033223 k( 196) = ( 0.1772727 0.2507015 0.4342277), wk = 0.0033223 k( 197) = ( 0.1818182 0.2571297 0.4453618), wk = 0.0033223 k( 198) = ( 0.1863636 0.2635580 0.4564958), wk = 0.0033223 k( 199) = ( 0.1909091 0.2699862 0.4676299), wk = 0.0033223 k( 200) = ( 0.1954546 0.2764145 0.4787639), wk = 0.0033223 k( 201) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0033223 k( 202) = ( 0.2045454 0.2892709 0.5010320), wk = 0.0033223 k( 203) = ( 0.2090909 0.2956992 0.5121660), wk = 0.0033223 k( 204) = ( 0.2136364 0.3021274 0.5233001), wk = 0.0033223 k( 205) = ( 0.2181818 0.3085557 0.5344341), wk = 0.0033223 k( 206) = ( 0.2227273 0.3149839 0.5455682), wk = 0.0033223 k( 207) = ( 0.2272727 0.3214122 0.5567022), wk = 0.0033223 k( 208) = ( 0.2318182 0.3278404 0.5678363), wk = 0.0033223 k( 209) = ( 0.2363636 0.3342687 0.5789703), wk = 0.0033223 k( 210) = ( 0.2409091 0.3406969 0.5901043), wk = 0.0033223 k( 211) = ( 0.2454545 0.3471252 0.6012384), wk = 0.0033223 k( 212) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0033223 k( 213) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0033223 k( 214) = ( 0.2545455 0.3406969 0.6123724), wk = 0.0033223 k( 215) = ( 0.2590909 0.3278404 0.6123724), wk = 0.0033223 k( 216) = ( 0.2636364 0.3149839 0.6123724), wk = 0.0033223 k( 217) = ( 0.2681818 0.3021274 0.6123724), wk = 0.0033223 k( 218) = ( 0.2727273 0.2892710 0.6123724), wk = 0.0033223 k( 219) = ( 0.2772727 0.2764145 0.6123724), wk = 0.0033223 k( 220) = ( 0.2818182 0.2635580 0.6123724), wk = 0.0033223 k( 221) = ( 0.2863636 0.2507015 0.6123724), wk = 0.0033223 k( 222) = ( 0.2909091 0.2378450 0.6123724), wk = 0.0033223 k( 223) = ( 0.2954545 0.2249885 0.6123724), wk = 0.0033223 k( 224) = ( 0.3000000 0.2121320 0.6123724), wk = 0.0033223 k( 225) = ( 0.3045454 0.1992755 0.6123724), wk = 0.0033223 k( 226) = ( 0.3090909 0.1864191 0.6123724), wk = 0.0033223 k( 227) = ( 0.3136364 0.1735626 0.6123724), wk = 0.0033223 k( 228) = ( 0.3181818 0.1607061 0.6123724), wk = 0.0033223 k( 229) = ( 0.3227273 0.1478496 0.6123724), wk = 0.0033223 k( 230) = ( 0.3272727 0.1349931 0.6123724), wk = 0.0033223 k( 231) = ( 0.3318182 0.1221366 0.6123724), wk = 0.0033223 k( 232) = ( 0.3363636 0.1092801 0.6123724), wk = 0.0033223 k( 233) = ( 0.3409091 0.0964237 0.6123724), wk = 0.0033223 k( 234) = ( 0.3454546 0.0835672 0.6123724), wk = 0.0033223 k( 235) = ( 0.3500000 0.0707107 0.6123724), wk = 0.0033223 k( 236) = ( 0.3545454 0.0578542 0.6123724), wk = 0.0033223 k( 237) = ( 0.3590909 0.0449977 0.6123724), wk = 0.0033223 k( 238) = ( 0.3636364 0.0321412 0.6123724), wk = 0.0033223 k( 239) = ( 0.3681818 0.0192847 0.6123724), wk = 0.0033223 k( 240) = ( 0.3727273 0.0064282 0.6123724), wk = 0.0033223 k( 241) = ( 0.3772727 -0.0064282 0.6123724), wk = 0.0033223 k( 242) = ( 0.3818182 -0.0192847 0.6123724), wk = 0.0033223 k( 243) = ( 0.3863636 -0.0321412 0.6123724), wk = 0.0033223 k( 244) = ( 0.3909091 -0.0449977 0.6123724), wk = 0.0033223 k( 245) = ( 0.3954546 -0.0578542 0.6123724), wk = 0.0033223 k( 246) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0033223 k( 247) = ( 0.4045454 -0.0835672 0.6123724), wk = 0.0033223 k( 248) = ( 0.4090909 -0.0964237 0.6123724), wk = 0.0033223 k( 249) = ( 0.4136364 -0.1092801 0.6123724), wk = 0.0033223 k( 250) = ( 0.4181818 -0.1221366 0.6123724), wk = 0.0033223 k( 251) = ( 0.4227273 -0.1349931 0.6123724), wk = 0.0033223 k( 252) = ( 0.4272727 -0.1478496 0.6123724), wk = 0.0033223 k( 253) = ( 0.4318182 -0.1607061 0.6123724), wk = 0.0033223 k( 254) = ( 0.4363636 -0.1735626 0.6123724), wk = 0.0033223 k( 255) = ( 0.4409091 -0.1864191 0.6123724), wk = 0.0033223 k( 256) = ( 0.4454546 -0.1992755 0.6123724), wk = 0.0033223 k( 257) = ( 0.4500000 -0.2121320 0.6123724), wk = 0.0033223 k( 258) = ( 0.4545455 -0.2249885 0.6123724), wk = 0.0033223 k( 259) = ( 0.4590909 -0.2378450 0.6123724), wk = 0.0033223 k( 260) = ( 0.4636364 -0.2507015 0.6123724), wk = 0.0033223 k( 261) = ( 0.4681818 -0.2635580 0.6123724), wk = 0.0033223 k( 262) = ( 0.4727273 -0.2764145 0.6123724), wk = 0.0033223 k( 263) = ( 0.4772727 -0.2892710 0.6123724), wk = 0.0033223 k( 264) = ( 0.4818182 -0.3021274 0.6123724), wk = 0.0033223 k( 265) = ( 0.4863636 -0.3149839 0.6123724), wk = 0.0033223 k( 266) = ( 0.4909091 -0.3278404 0.6123724), wk = 0.0033223 k( 267) = ( 0.4954545 -0.3406969 0.6123724), wk = 0.0033223 k( 268) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0033223 k( 269) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0033223 k( 270) = ( 0.2421875 0.3425048 0.6123724), wk = 0.0033223 k( 271) = ( 0.2343750 0.3314563 0.6123724), wk = 0.0033223 k( 272) = ( 0.2265625 0.3204078 0.6123724), wk = 0.0033223 k( 273) = ( 0.2187500 0.3093592 0.6123724), wk = 0.0033223 k( 274) = ( 0.2109375 0.2983107 0.6123724), wk = 0.0033223 k( 275) = ( 0.2031250 0.2872621 0.6123724), wk = 0.0033223 k( 276) = ( 0.1953125 0.2762136 0.6123724), wk = 0.0033223 k( 277) = ( 0.1875000 0.2651650 0.6123724), wk = 0.0033223 k( 278) = ( 0.1796875 0.2541165 0.6123724), wk = 0.0033223 k( 279) = ( 0.1718750 0.2430680 0.6123724), wk = 0.0033223 k( 280) = ( 0.1640625 0.2320194 0.6123724), wk = 0.0033223 k( 281) = ( 0.1562500 0.2209709 0.6123724), wk = 0.0033223 k( 282) = ( 0.1484375 0.2099223 0.6123724), wk = 0.0033223 k( 283) = ( 0.1406250 0.1988738 0.6123724), wk = 0.0033223 k( 284) = ( 0.1328125 0.1878252 0.6123724), wk = 0.0033223 k( 285) = ( 0.1250000 0.1767767 0.6123724), wk = 0.0033223 k( 286) = ( 0.1171875 0.1657282 0.6123724), wk = 0.0033223 k( 287) = ( 0.1093750 0.1546796 0.6123724), wk = 0.0033223 k( 288) = ( 0.1015625 0.1436311 0.6123724), wk = 0.0033223 k( 289) = ( 0.0937500 0.1325825 0.6123724), wk = 0.0033223 k( 290) = ( 0.0859375 0.1215340 0.6123724), wk = 0.0033223 k( 291) = ( 0.0781250 0.1104854 0.6123724), wk = 0.0033223 k( 292) = ( 0.0703125 0.0994369 0.6123724), wk = 0.0033223 k( 293) = ( 0.0625000 0.0883883 0.6123724), wk = 0.0033223 k( 294) = ( 0.0546875 0.0773398 0.6123724), wk = 0.0033223 k( 295) = ( 0.0468750 0.0662913 0.6123724), wk = 0.0033223 k( 296) = ( 0.0390625 0.0552427 0.6123724), wk = 0.0033223 k( 297) = ( 0.0312500 0.0441942 0.6123724), wk = 0.0033223 k( 298) = ( 0.0234375 0.0331456 0.6123724), wk = 0.0033223 k( 299) = ( 0.0156250 0.0220971 0.6123724), wk = 0.0033223 k( 300) = ( 0.0078125 0.0110485 0.6123724), wk = 0.0033223 k( 301) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0079365 -0.0079365 0.0079365), wk = 0.0033223 k( 3) = ( 0.0158730 -0.0158730 0.0158730), wk = 0.0033223 k( 4) = ( 0.0238095 -0.0238095 0.0238095), wk = 0.0033223 k( 5) = ( 0.0317460 -0.0317460 0.0317460), wk = 0.0033223 k( 6) = ( 0.0396825 -0.0396825 0.0396825), wk = 0.0033223 k( 7) = ( 0.0476191 -0.0476190 0.0476190), wk = 0.0033223 k( 8) = ( 0.0555556 -0.0555556 0.0555556), wk = 0.0033223 k( 9) = ( 0.0634921 -0.0634921 0.0634921), wk = 0.0033223 k( 10) = ( 0.0714286 -0.0714286 0.0714286), wk = 0.0033223 k( 11) = ( 0.0793651 -0.0793651 0.0793651), wk = 0.0033223 k( 12) = ( 0.0873016 -0.0873016 0.0873016), wk = 0.0033223 k( 13) = ( 0.0952381 -0.0952381 0.0952381), wk = 0.0033223 k( 14) = ( 0.1031746 -0.1031746 0.1031746), wk = 0.0033223 k( 15) = ( 0.1111111 -0.1111111 0.1111111), wk = 0.0033223 k( 16) = ( 0.1190476 -0.1190476 0.1190476), wk = 0.0033223 k( 17) = ( 0.1269841 -0.1269841 0.1269841), wk = 0.0033223 k( 18) = ( 0.1349206 -0.1349206 0.1349206), wk = 0.0033223 k( 19) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0033223 k( 20) = ( 0.1507937 -0.1507937 0.1507936), wk = 0.0033223 k( 21) = ( 0.1587302 -0.1587302 0.1587302), wk = 0.0033223 k( 22) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0033223 k( 23) = ( 0.1746032 -0.1746032 0.1746032), wk = 0.0033223 k( 24) = ( 0.1825397 -0.1825397 0.1825397), wk = 0.0033223 k( 25) = ( 0.1904762 -0.1904762 0.1904762), wk = 0.0033223 k( 26) = ( 0.1984127 -0.1984127 0.1984127), wk = 0.0033223 k( 27) = ( 0.2063492 -0.2063492 0.2063492), wk = 0.0033223 k( 28) = ( 0.2142857 -0.2142857 0.2142857), wk = 0.0033223 k( 29) = ( 0.2222222 -0.2222222 0.2222222), wk = 0.0033223 k( 30) = ( 0.2301587 -0.2301587 0.2301587), wk = 0.0033223 k( 31) = ( 0.2380952 -0.2380952 0.2380952), wk = 0.0033223 k( 32) = ( 0.2460317 -0.2460318 0.2460317), wk = 0.0033223 k( 33) = ( 0.2539683 -0.2539683 0.2539683), wk = 0.0033223 k( 34) = ( 0.2619048 -0.2619048 0.2619048), wk = 0.0033223 k( 35) = ( 0.2698413 -0.2698413 0.2698413), wk = 0.0033223 k( 36) = ( 0.2777778 -0.2777778 0.2777778), wk = 0.0033223 k( 37) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0033223 k( 38) = ( 0.2936508 -0.2936508 0.2936508), wk = 0.0033223 k( 39) = ( 0.3015873 -0.3015873 0.3015873), wk = 0.0033223 k( 40) = ( 0.3095238 -0.3095238 0.3095238), wk = 0.0033223 k( 41) = ( 0.3174603 -0.3174603 0.3174603), wk = 0.0033223 k( 42) = ( 0.3253968 -0.3253968 0.3253968), wk = 0.0033223 k( 43) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0033223 k( 44) = ( 0.3412698 -0.3412698 0.3412698), wk = 0.0033223 k( 45) = ( 0.3492063 -0.3492063 0.3492063), wk = 0.0033223 k( 46) = ( 0.3571429 -0.3571429 0.3571429), wk = 0.0033223 k( 47) = ( 0.3650794 -0.3650794 0.3650794), wk = 0.0033223 k( 48) = ( 0.3730159 -0.3730159 0.3730159), wk = 0.0033223 k( 49) = ( 0.3809524 -0.3809524 0.3809524), wk = 0.0033223 k( 50) = ( 0.3888889 -0.3888889 0.3888889), wk = 0.0033223 k( 51) = ( 0.3968254 -0.3968254 0.3968254), wk = 0.0033223 k( 52) = ( 0.4047619 -0.4047619 0.4047619), wk = 0.0033223 k( 53) = ( 0.4126984 -0.4126984 0.4126984), wk = 0.0033223 k( 54) = ( 0.4206349 -0.4206349 0.4206349), wk = 0.0033223 k( 55) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0033223 k( 56) = ( 0.4365079 -0.4365079 0.4365079), wk = 0.0033223 k( 57) = ( 0.4444444 -0.4444444 0.4444444), wk = 0.0033223 k( 58) = ( 0.4523810 -0.4523810 0.4523810), wk = 0.0033223 k( 59) = ( 0.4603175 -0.4603175 0.4603175), wk = 0.0033223 k( 60) = ( 0.4682540 -0.4682540 0.4682540), wk = 0.0033223 k( 61) = ( 0.4761905 -0.4761905 0.4761905), wk = 0.0033223 k( 62) = ( 0.4841270 -0.4841270 0.4841270), wk = 0.0033223 k( 63) = ( 0.4920635 -0.4920635 0.4920635), wk = 0.0033223 k( 64) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0033223 k( 65) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0033223 k( 66) = ( 0.4888889 -0.4888889 0.5000000), wk = 0.0033223 k( 67) = ( 0.4777778 -0.4777778 0.5000000), wk = 0.0033223 k( 68) = ( 0.4666667 -0.4666667 0.5000000), wk = 0.0033223 k( 69) = ( 0.4555556 -0.4555556 0.5000000), wk = 0.0033223 k( 70) = ( 0.4444444 -0.4444444 0.5000000), wk = 0.0033223 k( 71) = ( 0.4333333 -0.4333333 0.5000000), wk = 0.0033223 k( 72) = ( 0.4222222 -0.4222222 0.5000000), wk = 0.0033223 k( 73) = ( 0.4111111 -0.4111111 0.5000000), wk = 0.0033223 k( 74) = ( 0.4000000 -0.4000000 0.5000000), wk = 0.0033223 k( 75) = ( 0.3888889 -0.3888889 0.5000000), wk = 0.0033223 k( 76) = ( 0.3777778 -0.3777778 0.5000000), wk = 0.0033223 k( 77) = ( 0.3666667 -0.3666667 0.5000000), wk = 0.0033223 k( 78) = ( 0.3555556 -0.3555556 0.5000000), wk = 0.0033223 k( 79) = ( 0.3444444 -0.3444444 0.5000000), wk = 0.0033223 k( 80) = ( 0.3333333 -0.3333333 0.5000000), wk = 0.0033223 k( 81) = ( 0.3222222 -0.3222222 0.5000000), wk = 0.0033223 k( 82) = ( 0.3111111 -0.3111111 0.5000000), wk = 0.0033223 k( 83) = ( 0.3000000 -0.3000000 0.5000000), wk = 0.0033223 k( 84) = ( 0.2888889 -0.2888889 0.5000000), wk = 0.0033223 k( 85) = ( 0.2777778 -0.2777778 0.5000000), wk = 0.0033223 k( 86) = ( 0.2666667 -0.2666667 0.5000000), wk = 0.0033223 k( 87) = ( 0.2555556 -0.2555556 0.5000000), wk = 0.0033223 k( 88) = ( 0.2444444 -0.2444444 0.5000000), wk = 0.0033223 k( 89) = ( 0.2333333 -0.2333333 0.5000000), wk = 0.0033223 k( 90) = ( 0.2222222 -0.2222222 0.5000000), wk = 0.0033223 k( 91) = ( 0.2111111 -0.2111111 0.5000000), wk = 0.0033223 k( 92) = ( 0.2000000 -0.2000000 0.5000000), wk = 0.0033223 k( 93) = ( 0.1888889 -0.1888889 0.5000000), wk = 0.0033223 k( 94) = ( 0.1777778 -0.1777778 0.5000000), wk = 0.0033223 k( 95) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0033223 k( 96) = ( 0.1555556 -0.1555556 0.5000000), wk = 0.0033223 k( 97) = ( 0.1444444 -0.1444444 0.5000000), wk = 0.0033223 k( 98) = ( 0.1333333 -0.1333333 0.5000000), wk = 0.0033223 k( 99) = ( 0.1222222 -0.1222222 0.5000000), wk = 0.0033223 k( 100) = ( 0.1111111 -0.1111111 0.5000000), wk = 0.0033223 k( 101) = ( 0.1000000 -0.1000000 0.5000000), wk = 0.0033223 k( 102) = ( 0.0888889 -0.0888889 0.5000000), wk = 0.0033223 k( 103) = ( 0.0777778 -0.0777778 0.5000000), wk = 0.0033223 k( 104) = ( 0.0666667 -0.0666667 0.5000000), wk = 0.0033223 k( 105) = ( 0.0555556 -0.0555556 0.5000000), wk = 0.0033223 k( 106) = ( 0.0444444 -0.0444444 0.5000000), wk = 0.0033223 k( 107) = ( 0.0333333 -0.0333333 0.5000000), wk = 0.0033223 k( 108) = ( 0.0222222 -0.0222222 0.5000000), wk = 0.0033223 k( 109) = ( 0.0111111 -0.0111111 0.5000000), wk = 0.0033223 k( 110) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033223 k( 111) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033223 k( 112) = ( 0.0000000 0.0000000 0.4888889), wk = 0.0033223 k( 113) = ( 0.0000000 0.0000000 0.4777778), wk = 0.0033223 k( 114) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0033223 k( 115) = ( 0.0000000 0.0000000 0.4555556), wk = 0.0033223 k( 116) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0033223 k( 117) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0033223 k( 118) = ( 0.0000000 0.0000000 0.4222222), wk = 0.0033223 k( 119) = ( 0.0000000 0.0000000 0.4111111), wk = 0.0033223 k( 120) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0033223 k( 121) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0033223 k( 122) = ( 0.0000000 0.0000000 0.3777778), wk = 0.0033223 k( 123) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0033223 k( 124) = ( 0.0000000 0.0000000 0.3555556), wk = 0.0033223 k( 125) = ( 0.0000000 0.0000000 0.3444444), wk = 0.0033223 k( 126) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033223 k( 127) = ( 0.0000000 0.0000000 0.3222222), wk = 0.0033223 k( 128) = ( 0.0000000 0.0000000 0.3111111), wk = 0.0033223 k( 129) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0033223 k( 130) = ( 0.0000000 0.0000000 0.2888889), wk = 0.0033223 k( 131) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0033223 k( 132) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0033223 k( 133) = ( 0.0000000 0.0000000 0.2555556), wk = 0.0033223 k( 134) = ( 0.0000000 0.0000000 0.2444444), wk = 0.0033223 k( 135) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.2111111), wk = 0.0033223 k( 138) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0033223 k( 139) = ( 0.0000000 0.0000000 0.1888889), wk = 0.0033223 k( 140) = ( 0.0000000 0.0000000 0.1777778), wk = 0.0033223 k( 141) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033223 k( 142) = ( 0.0000000 0.0000000 0.1555556), wk = 0.0033223 k( 143) = ( 0.0000000 0.0000000 0.1444444), wk = 0.0033223 k( 144) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0033223 k( 145) = ( 0.0000000 0.0000000 0.1222222), wk = 0.0033223 k( 146) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0033223 k( 147) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0033223 k( 148) = ( 0.0000000 0.0000000 0.0888889), wk = 0.0033223 k( 149) = ( 0.0000000 0.0000000 0.0777778), wk = 0.0033223 k( 150) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0033223 k( 151) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0033223 k( 152) = ( 0.0000000 0.0000000 0.0444444), wk = 0.0033223 k( 153) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0033223 k( 154) = ( 0.0000000 0.0000000 0.0222222), wk = 0.0033223 k( 155) = ( 0.0000000 0.0000000 0.0111111), wk = 0.0033223 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 158) = ( 0.0045455 0.0045455 0.0045455), wk = 0.0033223 k( 159) = ( 0.0090909 0.0090909 0.0090909), wk = 0.0033223 k( 160) = ( 0.0136364 0.0136364 0.0136364), wk = 0.0033223 k( 161) = ( 0.0181818 0.0181818 0.0181818), wk = 0.0033223 k( 162) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0033223 k( 163) = ( 0.0272727 0.0272727 0.0272727), wk = 0.0033223 k( 164) = ( 0.0318182 0.0318182 0.0318182), wk = 0.0033223 k( 165) = ( 0.0363636 0.0363636 0.0363636), wk = 0.0033223 k( 166) = ( 0.0409091 0.0409091 0.0409091), wk = 0.0033223 k( 167) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0033223 k( 168) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0033223 k( 169) = ( 0.0545455 0.0545454 0.0545455), wk = 0.0033223 k( 170) = ( 0.0590909 0.0590909 0.0590909), wk = 0.0033223 k( 171) = ( 0.0636364 0.0636364 0.0636364), wk = 0.0033223 k( 172) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0033223 k( 173) = ( 0.0727273 0.0727273 0.0727273), wk = 0.0033223 k( 174) = ( 0.0772727 0.0772727 0.0772727), wk = 0.0033223 k( 175) = ( 0.0818182 0.0818182 0.0818182), wk = 0.0033223 k( 176) = ( 0.0863636 0.0863636 0.0863636), wk = 0.0033223 k( 177) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0033223 k( 178) = ( 0.0954545 0.0954546 0.0954545), wk = 0.0033223 k( 179) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0033223 k( 180) = ( 0.1045454 0.1045454 0.1045454), wk = 0.0033223 k( 181) = ( 0.1090909 0.1090909 0.1090909), wk = 0.0033223 k( 182) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0033223 k( 183) = ( 0.1181818 0.1181818 0.1181818), wk = 0.0033223 k( 184) = ( 0.1227273 0.1227273 0.1227273), wk = 0.0033223 k( 185) = ( 0.1272727 0.1272727 0.1272727), wk = 0.0033223 k( 186) = ( 0.1318182 0.1318182 0.1318182), wk = 0.0033223 k( 187) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0033223 k( 188) = ( 0.1409091 0.1409091 0.1409091), wk = 0.0033223 k( 189) = ( 0.1454545 0.1454546 0.1454545), wk = 0.0033223 k( 190) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0033223 k( 191) = ( 0.1545455 0.1545454 0.1545455), wk = 0.0033223 k( 192) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0033223 k( 193) = ( 0.1636364 0.1636364 0.1636364), wk = 0.0033223 k( 194) = ( 0.1681818 0.1681818 0.1681818), wk = 0.0033223 k( 195) = ( 0.1727273 0.1727273 0.1727273), wk = 0.0033223 k( 196) = ( 0.1772727 0.1772727 0.1772727), wk = 0.0033223 k( 197) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0033223 k( 198) = ( 0.1863636 0.1863636 0.1863636), wk = 0.0033223 k( 199) = ( 0.1909091 0.1909091 0.1909091), wk = 0.0033223 k( 200) = ( 0.1954546 0.1954546 0.1954546), wk = 0.0033223 k( 201) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0033223 k( 202) = ( 0.2045454 0.2045455 0.2045454), wk = 0.0033223 k( 203) = ( 0.2090909 0.2090909 0.2090909), wk = 0.0033223 k( 204) = ( 0.2136364 0.2136364 0.2136364), wk = 0.0033223 k( 205) = ( 0.2181818 0.2181818 0.2181818), wk = 0.0033223 k( 206) = ( 0.2227273 0.2227273 0.2227273), wk = 0.0033223 k( 207) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0033223 k( 208) = ( 0.2318182 0.2318182 0.2318182), wk = 0.0033223 k( 209) = ( 0.2363636 0.2363636 0.2363636), wk = 0.0033223 k( 210) = ( 0.2409091 0.2409091 0.2409091), wk = 0.0033223 k( 211) = ( 0.2454545 0.2454545 0.2454545), wk = 0.0033223 k( 212) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 213) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 214) = ( 0.2545455 0.2363636 0.2545454), wk = 0.0033223 k( 215) = ( 0.2590909 0.2227273 0.2590909), wk = 0.0033223 k( 216) = ( 0.2636364 0.2090909 0.2636364), wk = 0.0033223 k( 217) = ( 0.2681818 0.1954546 0.2681818), wk = 0.0033223 k( 218) = ( 0.2727273 0.1818182 0.2727273), wk = 0.0033223 k( 219) = ( 0.2772727 0.1681818 0.2772727), wk = 0.0033223 k( 220) = ( 0.2818182 0.1545455 0.2818182), wk = 0.0033223 k( 221) = ( 0.2863636 0.1409091 0.2863636), wk = 0.0033223 k( 222) = ( 0.2909091 0.1272727 0.2909091), wk = 0.0033223 k( 223) = ( 0.2954545 0.1136364 0.2954545), wk = 0.0033223 k( 224) = ( 0.3000000 0.1000000 0.3000000), wk = 0.0033223 k( 225) = ( 0.3045454 0.0863636 0.3045454), wk = 0.0033223 k( 226) = ( 0.3090909 0.0727273 0.3090909), wk = 0.0033223 k( 227) = ( 0.3136364 0.0590909 0.3136364), wk = 0.0033223 k( 228) = ( 0.3181818 0.0454546 0.3181818), wk = 0.0033223 k( 229) = ( 0.3227273 0.0318182 0.3227273), wk = 0.0033223 k( 230) = ( 0.3272727 0.0181818 0.3272727), wk = 0.0033223 k( 231) = ( 0.3318182 0.0045454 0.3318182), wk = 0.0033223 k( 232) = ( 0.3363636 -0.0090909 0.3363636), wk = 0.0033223 k( 233) = ( 0.3409091 -0.0227273 0.3409091), wk = 0.0033223 k( 234) = ( 0.3454546 -0.0363636 0.3454545), wk = 0.0033223 k( 235) = ( 0.3500000 -0.0500000 0.3500000), wk = 0.0033223 k( 236) = ( 0.3545454 -0.0636364 0.3545454), wk = 0.0033223 k( 237) = ( 0.3590909 -0.0772727 0.3590909), wk = 0.0033223 k( 238) = ( 0.3636364 -0.0909091 0.3636364), wk = 0.0033223 k( 239) = ( 0.3681818 -0.1045454 0.3681818), wk = 0.0033223 k( 240) = ( 0.3727273 -0.1181818 0.3727273), wk = 0.0033223 k( 241) = ( 0.3772727 -0.1318182 0.3772727), wk = 0.0033223 k( 242) = ( 0.3818182 -0.1454546 0.3818182), wk = 0.0033223 k( 243) = ( 0.3863636 -0.1590909 0.3863636), wk = 0.0033223 k( 244) = ( 0.3909091 -0.1727273 0.3909091), wk = 0.0033223 k( 245) = ( 0.3954546 -0.1863636 0.3954546), wk = 0.0033223 k( 246) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0033223 k( 247) = ( 0.4045454 -0.2136364 0.4045454), wk = 0.0033223 k( 248) = ( 0.4090909 -0.2272727 0.4090909), wk = 0.0033223 k( 249) = ( 0.4136364 -0.2409091 0.4136364), wk = 0.0033223 k( 250) = ( 0.4181818 -0.2545455 0.4181818), wk = 0.0033223 k( 251) = ( 0.4227273 -0.2681818 0.4227273), wk = 0.0033223 k( 252) = ( 0.4272727 -0.2818182 0.4272727), wk = 0.0033223 k( 253) = ( 0.4318182 -0.2954546 0.4318182), wk = 0.0033223 k( 254) = ( 0.4363636 -0.3090909 0.4363636), wk = 0.0033223 k( 255) = ( 0.4409091 -0.3227273 0.4409091), wk = 0.0033223 k( 256) = ( 0.4454546 -0.3363636 0.4454545), wk = 0.0033223 k( 257) = ( 0.4500000 -0.3500000 0.4500000), wk = 0.0033223 k( 258) = ( 0.4545455 -0.3636364 0.4545454), wk = 0.0033223 k( 259) = ( 0.4590909 -0.3772727 0.4590909), wk = 0.0033223 k( 260) = ( 0.4636364 -0.3909091 0.4636364), wk = 0.0033223 k( 261) = ( 0.4681818 -0.4045455 0.4681818), wk = 0.0033223 k( 262) = ( 0.4727273 -0.4181818 0.4727273), wk = 0.0033223 k( 263) = ( 0.4772727 -0.4318182 0.4772727), wk = 0.0033223 k( 264) = ( 0.4818182 -0.4454546 0.4818182), wk = 0.0033223 k( 265) = ( 0.4863636 -0.4590909 0.4863636), wk = 0.0033223 k( 266) = ( 0.4909091 -0.4727273 0.4909091), wk = 0.0033223 k( 267) = ( 0.4954545 -0.4863636 0.4954545), wk = 0.0033223 k( 268) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0033223 k( 269) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 270) = ( 0.2421875 0.2421875 0.2578125), wk = 0.0033223 k( 271) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0033223 k( 272) = ( 0.2265625 0.2265625 0.2734375), wk = 0.0033223 k( 273) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0033223 k( 274) = ( 0.2109375 0.2109375 0.2890625), wk = 0.0033223 k( 275) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0033223 k( 276) = ( 0.1953125 0.1953125 0.3046875), wk = 0.0033223 k( 277) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0033223 k( 278) = ( 0.1796875 0.1796875 0.3203125), wk = 0.0033223 k( 279) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0033223 k( 280) = ( 0.1640625 0.1640625 0.3359375), wk = 0.0033223 k( 281) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0033223 k( 282) = ( 0.1484375 0.1484375 0.3515625), wk = 0.0033223 k( 283) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0033223 k( 284) = ( 0.1328125 0.1328125 0.3671875), wk = 0.0033223 k( 285) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0033223 k( 286) = ( 0.1171875 0.1171875 0.3828125), wk = 0.0033223 k( 287) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0033223 k( 288) = ( 0.1015625 0.1015625 0.3984375), wk = 0.0033223 k( 289) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0033223 k( 290) = ( 0.0859375 0.0859375 0.4140625), wk = 0.0033223 k( 291) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0033223 k( 292) = ( 0.0703125 0.0703125 0.4296875), wk = 0.0033223 k( 293) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0033223 k( 294) = ( 0.0546875 0.0546875 0.4453125), wk = 0.0033223 k( 295) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0033223 k( 296) = ( 0.0390625 0.0390625 0.4609375), wk = 0.0033223 k( 297) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0033223 k( 298) = ( 0.0234375 0.0234375 0.4765625), wk = 0.0033223 k( 299) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0033223 k( 300) = ( 0.0078125 0.0078125 0.4921875), wk = 0.0033223 k( 301) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033223 Dense grid: 19141 G-vectors FFT dimensions: ( 40, 40, 40) 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, 35) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 532) G-vector shells 0.00 Mb ( 136) 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 ( 35, 2, 18) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Ba.save/charge-density.dat Starting wfc are 10 randomized atomic wfcs + 8 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.7 secs Computing kpt #: 4 total cpu time spent up to now is 1.8 secs Computing kpt #: 5 total cpu time spent up to now is 1.9 secs Computing kpt #: 6 total cpu time spent up to now is 2.0 secs Computing kpt #: 7 total cpu time spent up to now is 2.1 secs Computing kpt #: 8 total cpu time spent up to now is 2.3 secs Computing kpt #: 9 total cpu time spent up to now is 2.4 secs Computing kpt #: 10 total cpu time spent up to now is 2.5 secs Computing kpt #: 11 total cpu time spent up to now is 2.6 secs Computing kpt #: 12 total cpu time spent up to now is 2.6 secs Computing kpt #: 13 total cpu time spent up to now is 2.7 secs Computing kpt #: 14 total cpu time spent up to now is 2.8 secs Computing kpt #: 15 total cpu time spent up to now is 2.9 secs Computing kpt #: 16 total cpu time spent up to now is 3.0 secs Computing kpt #: 17 total cpu time spent up to now is 3.1 secs Computing kpt #: 18 total cpu time spent up to now is 3.1 secs Computing kpt #: 19 total cpu time spent up to now is 3.2 secs Computing kpt #: 20 total cpu time spent up to now is 3.3 secs Computing kpt #: 21 total cpu time spent up to now is 3.4 secs Computing kpt #: 22 total cpu time spent up to now is 3.5 secs Computing kpt #: 23 total cpu time spent up to now is 3.6 secs Computing kpt #: 24 total cpu time spent up to now is 3.6 secs Computing kpt #: 25 total cpu time spent up to now is 3.7 secs Computing kpt #: 26 total cpu time spent up to now is 3.8 secs Computing kpt #: 27 total cpu time spent up to now is 3.9 secs Computing kpt #: 28 total cpu time spent up to now is 4.0 secs Computing kpt #: 29 total cpu time spent up to now is 4.0 secs Computing kpt #: 30 total cpu time spent up to now is 4.1 secs Computing kpt #: 31 total cpu time spent up to now is 4.2 secs Computing kpt #: 32 total cpu time spent up to now is 4.3 secs Computing kpt #: 33 total cpu time spent up to now is 4.4 secs Computing kpt #: 34 total cpu time spent up to now is 4.5 secs Computing kpt #: 35 total cpu time spent up to now is 4.6 secs Computing kpt #: 36 total cpu time spent up to now is 4.6 secs Computing kpt #: 37 total cpu time spent up to now is 4.8 secs Computing kpt #: 38 total cpu time spent up to now is 4.8 secs Computing kpt #: 39 total cpu time spent up to now is 4.9 secs Computing kpt #: 40 total cpu time spent up to now is 5.0 secs Computing kpt #: 41 total cpu time spent up to now is 5.1 secs Computing kpt #: 42 total cpu time spent up to now is 5.2 secs Computing kpt #: 43 total cpu time spent up to now is 5.3 secs Computing kpt #: 44 total cpu time spent up to now is 5.3 secs Computing kpt #: 45 total cpu time spent up to now is 5.4 secs Computing kpt #: 46 total cpu time spent up to now is 5.5 secs Computing kpt #: 47 total cpu time spent up to now is 5.6 secs Computing kpt #: 48 total cpu time spent up to now is 5.7 secs Computing kpt #: 49 total cpu time spent up to now is 5.7 secs Computing kpt #: 50 total cpu time spent up to now is 5.8 secs Computing kpt #: 51 total cpu time spent up to now is 5.9 secs Computing kpt #: 52 total cpu time spent up to now is 6.0 secs Computing kpt #: 53 total cpu time spent up to now is 6.0 secs Computing kpt #: 54 total cpu time spent up to now is 6.1 secs Computing kpt #: 55 total cpu time spent up to now is 6.2 secs Computing kpt #: 56 total cpu time spent up to now is 6.3 secs Computing kpt #: 57 total cpu time spent up to now is 6.4 secs Computing kpt #: 58 total cpu time spent up to now is 6.4 secs Computing kpt #: 59 total cpu time spent up to now is 6.5 secs Computing kpt #: 60 total cpu time spent up to now is 6.6 secs Computing kpt #: 61 total cpu time spent up to now is 6.7 secs Computing kpt #: 62 total cpu time spent up to now is 6.8 secs Computing kpt #: 63 total cpu time spent up to now is 6.9 secs Computing kpt #: 64 total cpu time spent up to now is 7.0 secs Computing kpt #: 65 total cpu time spent up to now is 7.0 secs Computing kpt #: 66 total cpu time spent up to now is 7.2 secs Computing kpt #: 67 total cpu time spent up to now is 7.2 secs Computing kpt #: 68 total cpu time spent up to now is 7.3 secs Computing kpt #: 69 total cpu time spent up to now is 7.4 secs Computing kpt #: 70 total cpu time spent up to now is 7.5 secs Computing kpt #: 71 total cpu time spent up to now is 7.6 secs Computing kpt #: 72 total cpu time spent up to now is 7.7 secs Computing kpt #: 73 total cpu time spent up to now is 7.7 secs Computing kpt #: 74 total cpu time spent up to now is 7.8 secs Computing kpt #: 75 total cpu time spent up to now is 7.9 secs Computing kpt #: 76 total cpu time spent up to now is 8.0 secs Computing kpt #: 77 total cpu time spent up to now is 8.1 secs Computing kpt #: 78 total cpu time spent up to now is 8.1 secs Computing kpt #: 79 total cpu time spent up to now is 8.2 secs Computing kpt #: 80 total cpu time spent up to now is 8.3 secs Computing kpt #: 81 total cpu time spent up to now is 8.4 secs Computing kpt #: 82 total cpu time spent up to now is 8.5 secs Computing kpt #: 83 total cpu time spent up to now is 8.5 secs Computing kpt #: 84 total cpu time spent up to now is 8.6 secs Computing kpt #: 85 total cpu time spent up to now is 8.7 secs Computing kpt #: 86 total cpu time spent up to now is 8.8 secs Computing kpt #: 87 total cpu time spent up to now is 8.9 secs Computing kpt #: 88 total cpu time spent up to now is 9.0 secs Computing kpt #: 89 total cpu time spent up to now is 9.0 secs Computing kpt #: 90 total cpu time spent up to now is 9.1 secs Computing kpt #: 91 total cpu time spent up to now is 9.2 secs Computing kpt #: 92 total cpu time spent up to now is 9.3 secs Computing kpt #: 93 total cpu time spent up to now is 9.4 secs Computing kpt #: 94 total cpu time spent up to now is 9.4 secs Computing kpt #: 95 total cpu time spent up to now is 9.5 secs Computing kpt #: 96 total cpu time spent up to now is 9.6 secs Computing kpt #: 97 total cpu time spent up to now is 9.7 secs Computing kpt #: 98 total cpu time spent up to now is 9.8 secs Computing kpt #: 99 total cpu time spent up to now is 9.8 secs Computing kpt #: 100 total cpu time spent up to now is 9.9 secs Computing kpt #: 101 total cpu time spent up to now is 10.0 secs Computing kpt #: 102 total cpu time spent up to now is 10.1 secs Computing kpt #: 103 total cpu time spent up to now is 10.2 secs Computing kpt #: 104 total cpu time spent up to now is 10.3 secs Computing kpt #: 105 total cpu time spent up to now is 10.3 secs Computing kpt #: 106 total cpu time spent up to now is 10.4 secs Computing kpt #: 107 total cpu time spent up to now is 10.5 secs Computing kpt #: 108 total cpu time spent up to now is 10.6 secs Computing kpt #: 109 total cpu time spent up to now is 10.7 secs Computing kpt #: 110 total cpu time spent up to now is 10.8 secs Computing kpt #: 111 total cpu time spent up to now is 10.9 secs Computing kpt #: 112 total cpu time spent up to now is 10.9 secs Computing kpt #: 113 total cpu time spent up to now is 11.0 secs Computing kpt #: 114 total cpu time spent up to now is 11.1 secs Computing kpt #: 115 total cpu time spent up to now is 11.2 secs Computing kpt #: 116 total cpu time spent up to now is 11.3 secs Computing kpt #: 117 total cpu time spent up to now is 11.4 secs Computing kpt #: 118 total cpu time spent up to now is 11.4 secs Computing kpt #: 119 total cpu time spent up to now is 11.5 secs Computing kpt #: 120 total cpu time spent up to now is 11.6 secs Computing kpt #: 121 total cpu time spent up to now is 11.7 secs Computing kpt #: 122 total cpu time spent up to now is 11.8 secs Computing kpt #: 123 total cpu time spent up to now is 11.9 secs Computing kpt #: 124 total cpu time spent up to now is 12.0 secs Computing kpt #: 125 total cpu time spent up to now is 12.1 secs Computing kpt #: 126 total cpu time spent up to now is 12.1 secs Computing kpt #: 127 total cpu time spent up to now is 12.2 secs Computing kpt #: 128 total cpu time spent up to now is 12.3 secs Computing kpt #: 129 total cpu time spent up to now is 12.4 secs Computing kpt #: 130 total cpu time spent up to now is 12.6 secs Computing kpt #: 131 total cpu time spent up to now is 12.7 secs Computing kpt #: 132 total cpu time spent up to now is 12.8 secs Computing kpt #: 133 total cpu time spent up to now is 12.9 secs Computing kpt #: 134 total cpu time spent up to now is 13.0 secs Computing kpt #: 135 total cpu time spent up to now is 13.1 secs Computing kpt #: 136 total cpu time spent up to now is 13.2 secs Computing kpt #: 137 total cpu time spent up to now is 13.2 secs Computing kpt #: 138 total cpu time spent up to now is 13.3 secs Computing kpt #: 139 total cpu time spent up to now is 13.4 secs Computing kpt #: 140 total cpu time spent up to now is 13.5 secs Computing kpt #: 141 total cpu time spent up to now is 13.7 secs Computing kpt #: 142 total cpu time spent up to now is 13.8 secs Computing kpt #: 143 total cpu time spent up to now is 13.9 secs Computing kpt #: 144 total cpu time spent up to now is 14.0 secs Computing kpt #: 145 total cpu time spent up to now is 14.1 secs Computing kpt #: 146 total cpu time spent up to now is 14.1 secs Computing kpt #: 147 total cpu time spent up to now is 14.3 secs Computing kpt #: 148 total cpu time spent up to now is 14.3 secs Computing kpt #: 149 total cpu time spent up to now is 14.5 secs Computing kpt #: 150 total cpu time spent up to now is 14.5 secs Computing kpt #: 151 total cpu time spent up to now is 14.6 secs Computing kpt #: 152 total cpu time spent up to now is 14.8 secs Computing kpt #: 153 total cpu time spent up to now is 14.9 secs Computing kpt #: 154 total cpu time spent up to now is 15.0 secs Computing kpt #: 155 total cpu time spent up to now is 15.1 secs Computing kpt #: 156 total cpu time spent up to now is 15.2 secs Computing kpt #: 157 total cpu time spent up to now is 15.3 secs Computing kpt #: 158 total cpu time spent up to now is 15.3 secs Computing kpt #: 159 total cpu time spent up to now is 15.4 secs Computing kpt #: 160 total cpu time spent up to now is 15.5 secs Computing kpt #: 161 total cpu time spent up to now is 15.6 secs Computing kpt #: 162 total cpu time spent up to now is 15.8 secs Computing kpt #: 163 total cpu time spent up to now is 15.9 secs Computing kpt #: 164 total cpu time spent up to now is 16.0 secs Computing kpt #: 165 total cpu time spent up to now is 16.1 secs Computing kpt #: 166 total cpu time spent up to now is 16.3 secs Computing kpt #: 167 total cpu time spent up to now is 16.4 secs Computing kpt #: 168 total cpu time spent up to now is 16.5 secs Computing kpt #: 169 total cpu time spent up to now is 16.6 secs Computing kpt #: 170 total cpu time spent up to now is 16.8 secs Computing kpt #: 171 total cpu time spent up to now is 16.9 secs Computing kpt #: 172 total cpu time spent up to now is 17.0 secs Computing kpt #: 173 total cpu time spent up to now is 17.1 secs Computing kpt #: 174 total cpu time spent up to now is 17.2 secs Computing kpt #: 175 total cpu time spent up to now is 17.2 secs Computing kpt #: 176 total cpu time spent up to now is 17.3 secs Computing kpt #: 177 total cpu time spent up to now is 17.4 secs Computing kpt #: 178 total cpu time spent up to now is 17.5 secs Computing kpt #: 179 total cpu time spent up to now is 17.6 secs Computing kpt #: 180 total cpu time spent up to now is 17.7 secs Computing kpt #: 181 total cpu time spent up to now is 17.8 secs Computing kpt #: 182 total cpu time spent up to now is 17.9 secs Computing kpt #: 183 total cpu time spent up to now is 18.0 secs Computing kpt #: 184 total cpu time spent up to now is 18.0 secs Computing kpt #: 185 total cpu time spent up to now is 18.1 secs Computing kpt #: 186 total cpu time spent up to now is 18.2 secs Computing kpt #: 187 total cpu time spent up to now is 18.3 secs Computing kpt #: 188 total cpu time spent up to now is 18.4 secs Computing kpt #: 189 total cpu time spent up to now is 18.5 secs Computing kpt #: 190 total cpu time spent up to now is 18.6 secs Computing kpt #: 191 total cpu time spent up to now is 18.7 secs Computing kpt #: 192 total cpu time spent up to now is 18.8 secs Computing kpt #: 193 total cpu time spent up to now is 18.9 secs Computing kpt #: 194 total cpu time spent up to now is 19.0 secs Computing kpt #: 195 total cpu time spent up to now is 19.1 secs Computing kpt #: 196 total cpu time spent up to now is 19.1 secs Computing kpt #: 197 total cpu time spent up to now is 19.2 secs Computing kpt #: 198 total cpu time spent up to now is 19.3 secs Computing kpt #: 199 total cpu time spent up to now is 19.4 secs Computing kpt #: 200 total cpu time spent up to now is 19.5 secs Computing kpt #: 201 total cpu time spent up to now is 19.6 secs Computing kpt #: 202 total cpu time spent up to now is 19.7 secs Computing kpt #: 203 total cpu time spent up to now is 19.8 secs Computing kpt #: 204 total cpu time spent up to now is 20.0 secs Computing kpt #: 205 total cpu time spent up to now is 20.1 secs Computing kpt #: 206 total cpu time spent up to now is 20.2 secs Computing kpt #: 207 total cpu time spent up to now is 20.3 secs Computing kpt #: 208 total cpu time spent up to now is 20.4 secs Computing kpt #: 209 total cpu time spent up to now is 20.4 secs Computing kpt #: 210 total cpu time spent up to now is 20.5 secs Computing kpt #: 211 total cpu time spent up to now is 20.6 secs Computing kpt #: 212 total cpu time spent up to now is 20.7 secs Computing kpt #: 213 total cpu time spent up to now is 20.8 secs Computing kpt #: 214 total cpu time spent up to now is 20.9 secs Computing kpt #: 215 total cpu time spent up to now is 21.0 secs Computing kpt #: 216 total cpu time spent up to now is 21.1 secs Computing kpt #: 217 total cpu time spent up to now is 21.2 secs Computing kpt #: 218 total cpu time spent up to now is 21.3 secs Computing kpt #: 219 total cpu time spent up to now is 21.4 secs Computing kpt #: 220 total cpu time spent up to now is 21.5 secs Computing kpt #: 221 total cpu time spent up to now is 21.6 secs Computing kpt #: 222 total cpu time spent up to now is 21.7 secs Computing kpt #: 223 total cpu time spent up to now is 21.8 secs Computing kpt #: 224 total cpu time spent up to now is 21.9 secs Computing kpt #: 225 total cpu time spent up to now is 22.0 secs Computing kpt #: 226 total cpu time spent up to now is 22.1 secs Computing kpt #: 227 total cpu time spent up to now is 22.2 secs Computing kpt #: 228 total cpu time spent up to now is 22.3 secs Computing kpt #: 229 total cpu time spent up to now is 22.4 secs Computing kpt #: 230 total cpu time spent up to now is 22.5 secs Computing kpt #: 231 total cpu time spent up to now is 22.6 secs Computing kpt #: 232 total cpu time spent up to now is 22.7 secs Computing kpt #: 233 total cpu time spent up to now is 22.8 secs Computing kpt #: 234 total cpu time spent up to now is 22.8 secs Computing kpt #: 235 total cpu time spent up to now is 22.9 secs Computing kpt #: 236 total cpu time spent up to now is 23.0 secs Computing kpt #: 237 total cpu time spent up to now is 23.1 secs Computing kpt #: 238 total cpu time spent up to now is 23.2 secs Computing kpt #: 239 total cpu time spent up to now is 23.3 secs Computing kpt #: 240 total cpu time spent up to now is 23.3 secs Computing kpt #: 241 total cpu time spent up to now is 23.4 secs Computing kpt #: 242 total cpu time spent up to now is 23.5 secs Computing kpt #: 243 total cpu time spent up to now is 23.6 secs Computing kpt #: 244 total cpu time spent up to now is 23.7 secs Computing kpt #: 245 total cpu time spent up to now is 23.8 secs Computing kpt #: 246 total cpu time spent up to now is 23.8 secs Computing kpt #: 247 total cpu time spent up to now is 23.9 secs Computing kpt #: 248 total cpu time spent up to now is 24.0 secs Computing kpt #: 249 total cpu time spent up to now is 24.1 secs Computing kpt #: 250 total cpu time spent up to now is 24.2 secs Computing kpt #: 251 total cpu time spent up to now is 24.2 secs Computing kpt #: 252 total cpu time spent up to now is 24.3 secs Computing kpt #: 253 total cpu time spent up to now is 24.4 secs Computing kpt #: 254 total cpu time spent up to now is 24.5 secs Computing kpt #: 255 total cpu time spent up to now is 24.6 secs Computing kpt #: 256 total cpu time spent up to now is 24.6 secs Computing kpt #: 257 total cpu time spent up to now is 24.7 secs Computing kpt #: 258 total cpu time spent up to now is 24.8 secs Computing kpt #: 259 total cpu time spent up to now is 24.9 secs Computing kpt #: 260 total cpu time spent up to now is 25.0 secs Computing kpt #: 261 total cpu time spent up to now is 25.0 secs Computing kpt #: 262 total cpu time spent up to now is 25.1 secs Computing kpt #: 263 total cpu time spent up to now is 25.2 secs Computing kpt #: 264 total cpu time spent up to now is 25.3 secs Computing kpt #: 265 total cpu time spent up to now is 25.4 secs Computing kpt #: 266 total cpu time spent up to now is 25.5 secs Computing kpt #: 267 total cpu time spent up to now is 25.6 secs Computing kpt #: 268 total cpu time spent up to now is 25.7 secs Computing kpt #: 269 total cpu time spent up to now is 25.8 secs Computing kpt #: 270 total cpu time spent up to now is 25.9 secs Computing kpt #: 271 total cpu time spent up to now is 26.0 secs Computing kpt #: 272 total cpu time spent up to now is 26.1 secs Computing kpt #: 273 total cpu time spent up to now is 26.2 secs Computing kpt #: 274 total cpu time spent up to now is 26.3 secs Computing kpt #: 275 total cpu time spent up to now is 26.4 secs Computing kpt #: 276 total cpu time spent up to now is 26.5 secs Computing kpt #: 277 total cpu time spent up to now is 26.6 secs Computing kpt #: 278 total cpu time spent up to now is 26.7 secs Computing kpt #: 279 total cpu time spent up to now is 26.8 secs Computing kpt #: 280 total cpu time spent up to now is 26.9 secs Computing kpt #: 281 total cpu time spent up to now is 27.0 secs Computing kpt #: 282 total cpu time spent up to now is 27.1 secs Computing kpt #: 283 total cpu time spent up to now is 27.2 secs Computing kpt #: 284 total cpu time spent up to now is 27.3 secs Computing kpt #: 285 total cpu time spent up to now is 27.4 secs Computing kpt #: 286 total cpu time spent up to now is 27.5 secs Computing kpt #: 287 total cpu time spent up to now is 27.5 secs Computing kpt #: 288 total cpu time spent up to now is 27.6 secs Computing kpt #: 289 total cpu time spent up to now is 27.7 secs Computing kpt #: 290 total cpu time spent up to now is 27.8 secs Computing kpt #: 291 total cpu time spent up to now is 27.9 secs Computing kpt #: 292 total cpu time spent up to now is 28.0 secs Computing kpt #: 293 total cpu time spent up to now is 28.1 secs Computing kpt #: 294 total cpu time spent up to now is 28.2 secs Computing kpt #: 295 total cpu time spent up to now is 28.3 secs Computing kpt #: 296 total cpu time spent up to now is 28.3 secs Computing kpt #: 297 total cpu time spent up to now is 28.4 secs Computing kpt #: 298 total cpu time spent up to now is 28.5 secs Computing kpt #: 299 total cpu time spent up to now is 28.6 secs Computing kpt #: 300 total cpu time spent up to now is 28.7 secs Computing kpt #: 301 total cpu time spent up to now is 28.8 secs ethr = 1.00E-07, avg # of iterations = 19.1 total cpu time spent up to now is 28.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1601 PWs) bands (ev): -22.9090 -22.9090 -9.3400 -9.3400 -7.2417 -7.2417 -7.2417 -7.2417 3.1669 3.1669 7.7283 7.7283 7.7283 7.7283 7.8144 7.8144 9.1842 9.1842 k = 0.0079-0.0056 0.0097 ( 1637 PWs) bands (ev): -22.9089 -22.9089 -9.3402 -9.3402 -7.2421 -7.2421 -7.2419 -7.2419 3.1693 3.1693 7.7274 7.7274 7.7288 7.7288 7.8142 7.8142 9.1779 9.1779 k = 0.0159-0.0112 0.0194 ( 1645 PWs) bands (ev): -22.9088 -22.9088 -9.3408 -9.3408 -7.2434 -7.2434 -7.2426 -7.2426 3.1765 3.1765 7.7247 7.7247 7.7301 7.7301 7.8138 7.8138 9.1591 9.1591 k = 0.0238-0.0168 0.0292 ( 1661 PWs) bands (ev): -22.9085 -22.9085 -9.3419 -9.3419 -7.2454 -7.2454 -7.2437 -7.2437 3.1886 3.1886 7.7204 7.7204 7.7319 7.7319 7.8136 7.8136 9.1284 9.1284 k = 0.0317-0.0224 0.0389 ( 1661 PWs) bands (ev): -22.9081 -22.9081 -9.3433 -9.3433 -7.2483 -7.2483 -7.2452 -7.2452 3.2054 3.2054 7.7144 7.7144 7.7334 7.7334 7.8144 7.8144 9.0865 9.0865 k = 0.0397-0.0281 0.0486 ( 1661 PWs) bands (ev): -22.9076 -22.9076 -9.3452 -9.3452 -7.2519 -7.2519 -7.2471 -7.2471 3.2269 3.2269 7.7069 7.7069 7.7338 7.7338 7.8173 7.8173 9.0346 9.0346 k = 0.0476-0.0337 0.0583 ( 1661 PWs) bands (ev): -22.9070 -22.9070 -9.3475 -9.3475 -7.2563 -7.2563 -7.2495 -7.2495 3.2530 3.2530 7.6982 7.6982 7.7322 7.7322 7.8233 7.8233 8.9737 8.9737 k = 0.0556-0.0393 0.0680 ( 1661 PWs) bands (ev): -22.9063 -22.9063 -9.3502 -9.3502 -7.2614 -7.2614 -7.2522 -7.2522 3.2838 3.2838 7.6884 7.6884 7.7282 7.7282 7.8329 7.8329 8.9049 8.9049 k = 0.0635-0.0449 0.0778 ( 1653 PWs) bands (ev): -22.9055 -22.9055 -9.3532 -9.3532 -7.2673 -7.2673 -7.2554 -7.2554 3.3190 3.3190 7.6778 7.6778 7.7222 7.7222 7.8461 7.8461 8.8294 8.8294 k = 0.0714-0.0505 0.0875 ( 1653 PWs) bands (ev): -22.9046 -22.9046 -9.3566 -9.3566 -7.2737 -7.2737 -7.2590 -7.2590 3.3586 3.3586 7.6665 7.6665 7.7145 7.7145 7.8627 7.8627 8.7484 8.7484 k = 0.0794-0.0561 0.0972 ( 1653 PWs) bands (ev): -22.9036 -22.9036 -9.3604 -9.3604 -7.2808 -7.2808 -7.2630 -7.2630 3.4025 3.4025 7.6549 7.6549 7.7058 7.7058 7.8823 7.8823 8.6627 8.6627 k = 0.0873-0.0617 0.1069 ( 1653 PWs) bands (ev): -22.9025 -22.9025 -9.3645 -9.3645 -7.2885 -7.2885 -7.2674 -7.2674 3.4506 3.4506 7.6432 7.6432 7.6964 7.6964 7.9046 7.9046 8.5735 8.5735 k = 0.0952-0.0673 0.1166 ( 1661 PWs) bands (ev): -22.9013 -22.9013 -9.3689 -9.3689 -7.2967 -7.2967 -7.2721 -7.2721 3.5027 3.5027 7.6317 7.6317 7.6869 7.6869 7.9294 7.9294 8.4815 8.4815 k = 0.1032-0.0730 0.1264 ( 1661 PWs) bands (ev): -22.9000 -22.9000 -9.3737 -9.3737 -7.3054 -7.3054 -7.2773 -7.2773 3.5586 3.5586 7.6206 7.6206 7.6776 7.6776 7.9563 7.9563 8.3876 8.3876 k = 0.1111-0.0786 0.1361 ( 1657 PWs) bands (ev): -22.8987 -22.8987 -9.3787 -9.3787 -7.3145 -7.3145 -7.2827 -7.2827 3.6183 3.6183 7.6101 7.6101 7.6689 7.6689 7.9847 7.9847 8.2930 8.2930 k = 0.1190-0.0842 0.1458 ( 1653 PWs) bands (ev): -22.8973 -22.8973 -9.3840 -9.3840 -7.3241 -7.3241 -7.2886 -7.2886 3.6815 3.6815 7.6006 7.6006 7.6609 7.6609 8.0124 8.0124 8.2004 8.2004 k = 0.1270-0.0898 0.1555 ( 1649 PWs) bands (ev): -22.8957 -22.8957 -9.3895 -9.3895 -7.3339 -7.3339 -7.2947 -7.2947 3.7480 3.7480 7.5922 7.5922 7.6539 7.6539 8.0261 8.0261 8.1235 8.1235 k = 0.1349-0.0954 0.1652 ( 1661 PWs) bands (ev): -22.8942 -22.8942 -9.3952 -9.3952 -7.3440 -7.3440 -7.3012 -7.3012 3.8177 3.8177 7.5852 7.5852 7.6481 7.6481 7.9741 7.9741 8.1146 8.1146 k = 0.1429-0.1010 0.1750 ( 1661 PWs) bands (ev): -22.8925 -22.8925 -9.4011 -9.4011 -7.3543 -7.3543 -7.3080 -7.3080 3.8904 3.8904 7.5797 7.5797 7.6433 7.6433 7.8851 7.8851 8.1453 8.1453 k = 0.1508-0.1066 0.1847 ( 1669 PWs) bands (ev): -22.8909 -22.8909 -9.4073 -9.4073 -7.3649 -7.3649 -7.3151 -7.3151 3.9658 3.9658 7.5759 7.5759 7.6387 7.6387 7.7922 7.7922 8.1842 8.1842 k = 0.1587-0.1122 0.1944 ( 1669 PWs) bands (ev): -22.8891 -22.8891 -9.4135 -9.4135 -7.3755 -7.3755 -7.3224 -7.3224 4.0436 4.0436 7.5741 7.5741 7.6282 7.6282 7.7063 7.7063 8.2267 8.2267 k = 0.1667-0.1179 0.2041 ( 1669 PWs) bands (ev): -22.8873 -22.8873 -9.4199 -9.4199 -7.3862 -7.3862 -7.3300 -7.3300 4.1237 4.1237 7.5744 7.5744 7.5763 7.5763 7.6641 7.6641 8.2719 8.2719 k = 0.1746-0.1235 0.2138 ( 1669 PWs) bands (ev): -22.8855 -22.8855 -9.4264 -9.4264 -7.3970 -7.3970 -7.3378 -7.3378 4.2058 4.2058 7.4889 7.4889 7.5769 7.5769 7.6604 7.6604 8.3195 8.3195 k = 0.1825-0.1291 0.2236 ( 1665 PWs) bands (ev): -22.8836 -22.8836 -9.4330 -9.4330 -7.4077 -7.4077 -7.3459 -7.3459 4.2896 4.2896 7.3965 7.3965 7.5818 7.5818 7.6652 7.6652 8.3693 8.3693 k = 0.1905-0.1347 0.2333 ( 1665 PWs) bands (ev): -22.8817 -22.8817 -9.4397 -9.4397 -7.4184 -7.4184 -7.3542 -7.3542 4.3747 4.3747 7.3040 7.3040 7.5892 7.5892 7.6740 7.6740 8.4212 8.4212 k = 0.1984-0.1403 0.2430 ( 1665 PWs) bands (ev): -22.8798 -22.8798 -9.4464 -9.4464 -7.4289 -7.4289 -7.3626 -7.3626 4.4609 4.4609 7.2125 7.2125 7.5992 7.5992 7.6859 7.6859 8.4750 8.4750 k = 0.2063-0.1459 0.2527 ( 1665 PWs) bands (ev): -22.8778 -22.8778 -9.4531 -9.4531 -7.4393 -7.4393 -7.3712 -7.3712 4.5478 4.5478 7.1222 7.1222 7.6120 7.6120 7.7009 7.7009 8.5309 8.5309 k = 0.2143-0.1515 0.2624 ( 1681 PWs) bands (ev): -22.8759 -22.8759 -9.4598 -9.4598 -7.4496 -7.4496 -7.3799 -7.3799 4.6350 4.6350 7.0334 7.0334 7.6275 7.6275 7.7190 7.7190 8.5885 8.5885 k = 0.2222-0.1571 0.2722 ( 1673 PWs) bands (ev): -22.8739 -22.8739 -9.4665 -9.4665 -7.4596 -7.4596 -7.3888 -7.3888 4.7220 4.7220 6.9464 6.9464 7.6459 7.6459 7.7401 7.7401 8.6480 8.6480 k = 0.2302-0.1627 0.2819 ( 1681 PWs) bands (ev): -22.8719 -22.8719 -9.4731 -9.4731 -7.4694 -7.4694 -7.3977 -7.3977 4.8086 4.8086 6.8611 6.8611 7.6672 7.6672 7.7643 7.7643 8.7092 8.7092 k = 0.2381-0.1684 0.2916 ( 1681 PWs) bands (ev): -22.8699 -22.8699 -9.4797 -9.4797 -7.4789 -7.4789 -7.4068 -7.4068 4.8940 4.8940 6.7778 6.7778 7.6916 7.6916 7.7917 7.7917 8.7721 8.7721 k = 0.2460-0.1740 0.3013 ( 1681 PWs) bands (ev): -22.8679 -22.8679 -9.4862 -9.4862 -7.4881 -7.4881 -7.4159 -7.4159 4.9779 4.9779 6.6964 6.6964 7.7190 7.7190 7.8224 7.8224 8.8366 8.8366 k = 0.2540-0.1796 0.3110 ( 1681 PWs) bands (ev): -22.8660 -22.8660 -9.4926 -9.4926 -7.4970 -7.4970 -7.4250 -7.4250 5.0595 5.0595 6.6171 6.6171 7.7495 7.7495 7.8562 7.8562 8.9026 8.9026 k = 0.2619-0.1852 0.3208 ( 1681 PWs) bands (ev): -22.8640 -22.8640 -9.4988 -9.4988 -7.5056 -7.5056 -7.4341 -7.4341 5.1384 5.1384 6.5399 6.5399 7.7832 7.7832 7.8934 7.8934 8.9700 8.9700 k = 0.2698-0.1908 0.3305 ( 1681 PWs) bands (ev): -22.8621 -22.8621 -9.5050 -9.5050 -7.5138 -7.5138 -7.4432 -7.4432 5.2138 5.2138 6.4649 6.4649 7.8200 7.8200 7.9339 7.9339 9.0387 9.0387 k = 0.2778-0.1964 0.3402 ( 1681 PWs) bands (ev): -22.8602 -22.8602 -9.5110 -9.5110 -7.5217 -7.5217 -7.4522 -7.4522 5.2851 5.2851 6.3921 6.3921 7.8599 7.8599 7.9778 7.9778 9.1086 9.1086 k = 0.2857-0.2020 0.3499 ( 1681 PWs) bands (ev): -22.8583 -22.8583 -9.5169 -9.5169 -7.5291 -7.5291 -7.4612 -7.4612 5.3515 5.3515 6.3216 6.3216 7.9030 7.9030 8.0250 8.0250 9.1797 9.1797 k = 0.2937-0.2076 0.3596 ( 1681 PWs) bands (ev): -22.8565 -22.8565 -9.5226 -9.5226 -7.5362 -7.5362 -7.4701 -7.4701 5.4124 5.4124 6.2534 6.2534 7.9493 7.9493 8.0756 8.0756 9.2410 9.2410 k = 0.3016-0.2133 0.3694 ( 1681 PWs) bands (ev): -22.8547 -22.8547 -9.5281 -9.5281 -7.5429 -7.5429 -7.4789 -7.4789 5.4670 5.4670 6.1875 6.1875 7.9987 7.9987 8.1297 8.1297 9.1958 9.1958 k = 0.3095-0.2189 0.3791 ( 1681 PWs) bands (ev): -22.8530 -22.8530 -9.5335 -9.5335 -7.5491 -7.5491 -7.4876 -7.4876 5.5147 5.5147 6.1240 6.1240 8.0512 8.0512 8.1871 8.1871 9.1595 9.1595 k = 0.3175-0.2245 0.3888 ( 1681 PWs) bands (ev): -22.8513 -22.8513 -9.5387 -9.5387 -7.5550 -7.5550 -7.4961 -7.4961 5.5551 5.5551 6.0630 6.0630 8.1069 8.1069 8.2480 8.2480 9.1333 9.1333 k = 0.3254-0.2301 0.3985 ( 1681 PWs) bands (ev): -22.8496 -22.8496 -9.5436 -9.5436 -7.5605 -7.5605 -7.5045 -7.5045 5.5879 5.5879 6.0044 6.0044 8.1656 8.1656 8.3122 8.3122 9.1180 9.1180 k = 0.3333-0.2357 0.4082 ( 1685 PWs) bands (ev): -22.8480 -22.8480 -9.5484 -9.5484 -7.5656 -7.5656 -7.5126 -7.5126 5.6128 5.6128 5.9482 5.9482 8.2273 8.2273 8.3799 8.3799 9.1141 9.1141 k = 0.3413-0.2413 0.4180 ( 1685 PWs) bands (ev): -22.8465 -22.8465 -9.5530 -9.5530 -7.5704 -7.5704 -7.5205 -7.5205 5.6300 5.6300 5.8945 5.8945 8.2921 8.2921 8.4510 8.4510 9.1220 9.1220 k = 0.3492-0.2469 0.4277 ( 1689 PWs) bands (ev): -22.8450 -22.8450 -9.5573 -9.5573 -7.5747 -7.5747 -7.5282 -7.5282 5.6397 5.6397 5.8433 5.8433 8.3600 8.3600 8.5255 8.5255 9.1414 9.1414 k = 0.3571-0.2525 0.4374 ( 1681 PWs) bands (ev): -22.8435 -22.8435 -9.5615 -9.5615 -7.5787 -7.5787 -7.5356 -7.5356 5.6424 5.6424 5.7947 5.7947 8.4309 8.4309 8.6033 8.6033 9.1721 9.1721 k = 0.3651-0.2582 0.4471 ( 1690 PWs) bands (ev): -22.8422 -22.8422 -9.5654 -9.5654 -7.5824 -7.5824 -7.5427 -7.5427 5.6387 5.6387 5.7486 5.7486 8.5048 8.5048 8.6845 8.6845 9.2134 9.2134 k = 0.3730-0.2638 0.4568 ( 1682 PWs) bands (ev): -22.8409 -22.8409 -9.5691 -9.5691 -7.5857 -7.5857 -7.5496 -7.5496 5.6295 5.6295 5.7051 5.7051 8.5818 8.5818 8.7691 8.7691 9.2644 9.2644 k = 0.3810-0.2694 0.4666 ( 1682 PWs) bands (ev): -22.8396 -22.8396 -9.5726 -9.5726 -7.5887 -7.5887 -7.5561 -7.5561 5.6157 5.6157 5.6641 5.6641 8.6618 8.6618 8.8569 8.8569 9.3242 9.3242 k = 0.3889-0.2750 0.4763 ( 1674 PWs) bands (ev): -22.8385 -22.8385 -9.5758 -9.5758 -7.5913 -7.5913 -7.5623 -7.5623 5.5981 5.5981 5.6257 5.6257 8.7447 8.7447 8.9481 8.9481 9.3914 9.3914 k = 0.3968-0.2806 0.4860 ( 1686 PWs) bands (ev): -22.8374 -22.8374 -9.5789 -9.5789 -7.5937 -7.5937 -7.5681 -7.5681 5.5777 5.5777 5.5899 5.5899 8.8306 8.8306 9.0424 9.0424 9.4650 9.4650 k = 0.4048-0.2862 0.4957 ( 1674 PWs) bands (ev): -22.8364 -22.8364 -9.5817 -9.5817 -7.5959 -7.5959 -7.5736 -7.5736 5.5553 5.5553 5.5567 5.5567 8.9193 8.9193 9.1400 9.1400 9.5437 9.5437 k = 0.4127-0.2918 0.5055 ( 1674 PWs) bands (ev): -22.8355 -22.8355 -9.5843 -9.5843 -7.5978 -7.5978 -7.5786 -7.5786 5.5262 5.5262 5.5318 5.5318 9.0105 9.0105 9.2407 9.2407 9.6262 9.6262 k = 0.4206-0.2974 0.5152 ( 1674 PWs) bands (ev): -22.8346 -22.8346 -9.5866 -9.5866 -7.5994 -7.5994 -7.5833 -7.5833 5.4983 5.4983 5.5080 5.5080 9.1041 9.1041 9.3444 9.3444 9.7111 9.7111 k = 0.4286-0.3030 0.5249 ( 1674 PWs) bands (ev): -22.8338 -22.8338 -9.5888 -9.5888 -7.6008 -7.6008 -7.5876 -7.5876 5.4730 5.4730 5.4846 5.4846 9.1997 9.1997 9.4512 9.4512 9.7972 9.7972 k = 0.4365-0.3087 0.5346 ( 1674 PWs) bands (ev): -22.8331 -22.8331 -9.5907 -9.5907 -7.6021 -7.6021 -7.5915 -7.5915 5.4503 5.4503 5.4620 5.4620 9.2968 9.2968 9.5608 9.5608 9.8829 9.8829 k = 0.4444-0.3143 0.5443 ( 1674 PWs) bands (ev): -22.8325 -22.8325 -9.5924 -9.5924 -7.6031 -7.6031 -7.5949 -7.5949 5.4304 5.4304 5.4410 5.4410 9.3946 9.3946 9.6732 9.6732 9.9669 9.9669 k = 0.4524-0.3199 0.5541 ( 1674 PWs) bands (ev): -22.8320 -22.8320 -9.5938 -9.5938 -7.6040 -7.6040 -7.5979 -7.5979 5.4130 5.4130 5.4219 5.4219 9.4921 9.4921 9.7881 9.7881 10.0479 10.0479 k = 0.4603-0.3255 0.5638 ( 1674 PWs) bands (ev): -22.8315 -22.8315 -9.5951 -9.5951 -7.6047 -7.6047 -7.6004 -7.6004 5.3983 5.3983 5.4051 5.4051 9.5876 9.5876 9.9051 9.9051 10.1249 10.1249 k = 0.4683-0.3311 0.5735 ( 1682 PWs) bands (ev): -22.8311 -22.8311 -9.5961 -9.5961 -7.6053 -7.6053 -7.6025 -7.6025 5.3863 5.3863 5.3910 5.3910 9.6785 9.6785 10.0236 10.0236 10.1972 10.1972 k = 0.4762-0.3367 0.5832 ( 1686 PWs) bands (ev): -22.8309 -22.8309 -9.5969 -9.5969 -7.6057 -7.6057 -7.6041 -7.6041 5.3770 5.3770 5.3797 5.3797 9.7607 9.7607 10.1421 10.1422 10.2646 10.2646 k = 0.4841-0.3423 0.5929 ( 1686 PWs) bands (ev): -22.8306 -22.8306 -9.5974 -9.5974 -7.6060 -7.6060 -7.6053 -7.6053 5.3703 5.3703 5.3716 5.3716 9.8282 9.8282 10.2574 10.2574 10.3274 10.3274 k = 0.4921-0.3479 0.6027 ( 1686 PWs) bands (ev): -22.8305 -22.8305 -9.5978 -9.5978 -7.6062 -7.6062 -7.6060 -7.6060 5.3663 5.3663 5.3666 5.3666 9.8734 9.8734 10.3584 10.3584 10.3815 10.3815 k = 0.5000-0.3536 0.6124 ( 1686 PWs) bands (ev): -22.8305 -22.8305 -9.5979 -9.5979 -7.6063 -7.6063 -7.6063 -7.6063 5.3650 5.3650 5.3650 5.3650 9.8895 9.8895 10.4072 10.4072 10.4072 10.4072 k = 0.5000-0.3536 0.6124 ( 1686 PWs) bands (ev): -22.8305 -22.8305 -9.5979 -9.5979 -7.6063 -7.6063 -7.6063 -7.6063 5.3650 5.3650 5.3650 5.3650 9.8895 9.8895 10.4072 10.4072 10.4072 10.4072 k = 0.4889-0.3457 0.6124 ( 1686 PWs) bands (ev): -22.8305 -22.8305 -9.5978 -9.5978 -7.6063 -7.6063 -7.6059 -7.6059 5.3663 5.3663 5.3665 5.3665 9.8735 9.8735 10.3556 10.3556 10.3862 10.3862 k = 0.4778-0.3378 0.6124 ( 1686 PWs) bands (ev): -22.8306 -22.8306 -9.5974 -9.5974 -7.6064 -7.6064 -7.6049 -7.6049 5.3704 5.3704 5.3712 5.3712 9.8264 9.8264 10.2464 10.2464 10.3478 10.3478 k = 0.4667-0.3300 0.6124 ( 1686 PWs) bands (ev): -22.8308 -22.8308 -9.5969 -9.5969 -7.6066 -7.6066 -7.6033 -7.6033 5.3772 5.3772 5.3790 5.3790 9.7515 9.7515 10.1187 10.1187 10.3156 10.3156 k = 0.4556-0.3221 0.6124 ( 1682 PWs) bands (ev): -22.8311 -22.8311 -9.5961 -9.5961 -7.6069 -7.6069 -7.6010 -7.6010 5.3867 5.3867 5.3899 5.3899 9.6550 9.6550 9.9842 9.9842 10.2942 10.2942 k = 0.4444-0.3143 0.6124 ( 1678 PWs) bands (ev): -22.8315 -22.8315 -9.5952 -9.5952 -7.6072 -7.6072 -7.5981 -7.5981 5.3987 5.3987 5.4039 5.4039 9.5436 9.5436 9.8473 9.8473 10.2819 10.2819 k = 0.4333-0.3064 0.6124 ( 1672 PWs) bands (ev): -22.8319 -22.8319 -9.5940 -9.5940 -7.6076 -7.6076 -7.5946 -7.5946 5.4131 5.4131 5.4210 5.4210 9.4224 9.4224 9.7099 9.7099 10.2758 10.2758 k = 0.4222-0.2986 0.6124 ( 1668 PWs) bands (ev): -22.8324 -22.8324 -9.5926 -9.5926 -7.6081 -7.6081 -7.5904 -7.5904 5.4299 5.4299 5.4410 5.4410 9.2954 9.2954 9.5732 9.5732 10.2739 10.2739 k = 0.4111-0.2907 0.6124 ( 1668 PWs) bands (ev): -22.8330 -22.8330 -9.5911 -9.5911 -7.6086 -7.6086 -7.5857 -7.5857 5.4487 5.4487 5.4640 5.4640 9.1651 9.1651 9.4379 9.4379 10.2748 10.2748 k = 0.4000-0.2828 0.6124 ( 1668 PWs) bands (ev): -22.8337 -22.8337 -9.5893 -9.5893 -7.6092 -7.6092 -7.5804 -7.5804 5.4694 5.4694 5.4899 5.4899 9.0338 9.0338 9.3044 9.3044 10.2776 10.2776 k = 0.3889-0.2750 0.6124 ( 1668 PWs) bands (ev): -22.8344 -22.8344 -9.5875 -9.5875 -7.6098 -7.6098 -7.5745 -7.5745 5.4917 5.4917 5.5186 5.5186 8.9029 8.9029 9.1729 9.1729 10.2816 10.2816 k = 0.3778-0.2671 0.6124 ( 1670 PWs) bands (ev): -22.8352 -22.8352 -9.5854 -9.5854 -7.6104 -7.6104 -7.5681 -7.5681 5.5153 5.5153 5.5502 5.5502 8.7740 8.7740 9.0435 9.0435 10.2865 10.2865 k = 0.3667-0.2593 0.6124 ( 1674 PWs) bands (ev): -22.8360 -22.8360 -9.5832 -9.5832 -7.6111 -7.6111 -7.5612 -7.5612 5.5398 5.5398 5.5845 5.5845 8.6482 8.6482 8.9165 8.9165 10.2917 10.2917 k = 0.3556-0.2514 0.6124 ( 1682 PWs) bands (ev): -22.8369 -22.8369 -9.5809 -9.5809 -7.6118 -7.6118 -7.5539 -7.5539 5.5646 5.5646 5.6214 5.6214 8.5266 8.5266 8.7920 8.7920 10.2971 10.2971 k = 0.3444-0.2436 0.6124 ( 1674 PWs) bands (ev): -22.8379 -22.8379 -9.5785 -9.5785 -7.6125 -7.6125 -7.5461 -7.5461 5.5892 5.5892 5.6609 5.6609 8.4104 8.4104 8.6701 8.6701 10.3022 10.3022 k = 0.3333-0.2357 0.6124 ( 1674 PWs) bands (ev): -22.8389 -22.8389 -9.5760 -9.5760 -7.6132 -7.6132 -7.5378 -7.5378 5.6130 5.6130 5.7029 5.7029 8.3006 8.3006 8.5511 8.5511 10.3067 10.3067 k = 0.3222-0.2278 0.6124 ( 1678 PWs) bands (ev): -22.8399 -22.8399 -9.5734 -9.5734 -7.6139 -7.6139 -7.5293 -7.5293 5.6352 5.6352 5.7473 5.7473 8.1982 8.1982 8.4351 8.4351 10.3105 10.3105 k = 0.3111-0.2200 0.6124 ( 1670 PWs) bands (ev): -22.8409 -22.8409 -9.5707 -9.5707 -7.6145 -7.6145 -7.5203 -7.5203 5.6549 5.6549 5.7940 5.7940 8.1041 8.1041 8.3224 8.3224 10.3131 10.3131 k = 0.3000-0.2121 0.6124 ( 1678 PWs) bands (ev): -22.8421 -22.8421 -9.5679 -9.5679 -7.6152 -7.6152 -7.5111 -7.5111 5.6713 5.6713 5.8428 5.8428 8.0190 8.0190 8.2136 8.2136 10.3143 10.3143 k = 0.2889-0.2043 0.6124 ( 1668 PWs) bands (ev): -22.8432 -22.8432 -9.5652 -9.5652 -7.6158 -7.6158 -7.5016 -7.5016 5.6835 5.6835 5.8938 5.8938 7.9431 7.9431 8.1098 8.1098 10.3138 10.3138 k = 0.2778-0.1964 0.6124 ( 1668 PWs) bands (ev): -22.8443 -22.8443 -9.5624 -9.5624 -7.6164 -7.6164 -7.4919 -7.4919 5.6906 5.6906 5.9466 5.9466 7.8753 7.8753 8.0133 8.0133 10.3114 10.3114 k = 0.2667-0.1886 0.6124 ( 1676 PWs) bands (ev): -22.8455 -22.8455 -9.5596 -9.5596 -7.6169 -7.6169 -7.4821 -7.4821 5.6917 5.6917 6.0013 6.0013 7.8109 7.8109 7.9298 7.9298 10.3068 10.3068 k = 0.2556-0.1807 0.6124 ( 1676 PWs) bands (ev): -22.8466 -22.8466 -9.5568 -9.5568 -7.6174 -7.6174 -7.4721 -7.4721 5.6864 5.6864 6.0577 6.0577 7.7407 7.7407 7.8692 7.8692 10.2997 10.2997 k = 0.2444-0.1728 0.6124 ( 1676 PWs) bands (ev): -22.8478 -22.8478 -9.5540 -9.5540 -7.6179 -7.6179 -7.4621 -7.4621 5.6744 5.6744 6.1155 6.1155 7.6611 7.6611 7.8356 7.8356 10.2900 10.2900 k = 0.2333-0.1650 0.6124 ( 1670 PWs) bands (ev): -22.8490 -22.8490 -9.5512 -9.5512 -7.6183 -7.6183 -7.4520 -7.4520 5.6556 5.6556 6.1747 6.1747 7.5773 7.5773 7.8239 7.8239 10.2775 10.2775 k = 0.2222-0.1571 0.6124 ( 1674 PWs) bands (ev): -22.8501 -22.8501 -9.5486 -9.5486 -7.6186 -7.6186 -7.4420 -7.4420 5.6306 5.6306 6.2350 6.2350 7.4934 7.4934 7.8296 7.8296 10.2620 10.2620 k = 0.2111-0.1493 0.6124 ( 1674 PWs) bands (ev): -22.8513 -22.8513 -9.5459 -9.5459 -7.6189 -7.6189 -7.4320 -7.4320 5.6000 5.6000 6.2962 6.2962 7.4116 7.4116 7.8502 7.8502 10.2436 10.2436 k = 0.2000-0.1414 0.6124 ( 1672 PWs) bands (ev): -22.8524 -22.8524 -9.5433 -9.5433 -7.6191 -7.6191 -7.4221 -7.4221 5.5647 5.5647 6.3581 6.3581 7.3326 7.3326 7.8839 7.8839 10.2222 10.2222 k = 0.1889-0.1336 0.6124 ( 1672 PWs) bands (ev): -22.8535 -22.8535 -9.5409 -9.5409 -7.6193 -7.6193 -7.4125 -7.4125 5.5256 5.5256 6.4204 6.4204 7.2571 7.2571 7.9292 7.9292 10.1979 10.1979 k = 0.1778-0.1257 0.6124 ( 1672 PWs) bands (ev): -22.8545 -22.8545 -9.5385 -9.5385 -7.6194 -7.6194 -7.4030 -7.4030 5.4839 5.4839 6.4829 6.4829 7.1851 7.1851 7.9849 7.9849 10.1709 10.1709 k = 0.1667-0.1179 0.6124 ( 1688 PWs) bands (ev): -22.8556 -22.8556 -9.5362 -9.5362 -7.6195 -7.6195 -7.3938 -7.3938 5.4405 5.4405 6.5452 6.5452 7.1170 7.1170 8.0496 8.0496 10.1413 10.1413 k = 0.1556-0.1100 0.6124 ( 1680 PWs) bands (ev): -22.8566 -22.8566 -9.5340 -9.5340 -7.6196 -7.6196 -7.3850 -7.3850 5.3963 5.3963 6.6070 6.6070 7.0529 7.0529 8.1221 8.1221 10.1094 10.1094 k = 0.1444-0.1021 0.6124 ( 1678 PWs) bands (ev): -22.8575 -22.8575 -9.5320 -9.5320 -7.6196 -7.6196 -7.3765 -7.3765 5.3523 5.3523 6.6679 6.6679 6.9930 6.9930 8.2013 8.2013 10.0756 10.0756 k = 0.1333-0.0943 0.6124 ( 1678 PWs) bands (ev): -22.8584 -22.8584 -9.5300 -9.5300 -7.6196 -7.6196 -7.3685 -7.3685 5.3092 5.3092 6.7272 6.7272 6.9376 6.9376 8.2859 8.2859 10.0405 10.0405 k = 0.1222-0.0864 0.6124 ( 1682 PWs) bands (ev): -22.8592 -22.8592 -9.5282 -9.5282 -7.6195 -7.6195 -7.3609 -7.3609 5.2676 5.2676 6.7837 6.7837 6.8875 6.8875 8.3748 8.3748 10.0044 10.0044 k = 0.1111-0.0786 0.6124 ( 1682 PWs) bands (ev): -22.8600 -22.8600 -9.5266 -9.5266 -7.6195 -7.6195 -7.3538 -7.3538 5.2281 5.2281 6.8212 6.8212 6.8584 6.8584 8.4668 8.4668 9.9679 9.9679 k = 0.1000-0.0707 0.6124 ( 1674 PWs) bands (ev): -22.8607 -22.8607 -9.5251 -9.5251 -7.6194 -7.6194 -7.3472 -7.3472 5.1912 5.1912 6.7903 6.7903 6.8995 6.8995 8.5606 8.5606 9.9319 9.9319 k = 0.0889-0.0629 0.6124 ( 1674 PWs) bands (ev): -22.8614 -22.8614 -9.5237 -9.5237 -7.6193 -7.6193 -7.3412 -7.3412 5.1572 5.1572 6.7530 6.7530 6.9482 6.9482 8.6548 8.6548 9.8968 9.8968 k = 0.0778-0.0550 0.6124 ( 1674 PWs) bands (ev): -22.8619 -22.8619 -9.5225 -9.5225 -7.6192 -7.6192 -7.3359 -7.3359 5.1266 5.1266 6.7192 6.7192 6.9939 6.9939 8.7476 8.7476 9.8634 9.8634 k = 0.0667-0.0471 0.6124 ( 1676 PWs) bands (ev): -22.8624 -22.8624 -9.5214 -9.5214 -7.6191 -7.6191 -7.3312 -7.3312 5.0995 5.0995 6.6897 6.6897 7.0354 7.0354 8.8372 8.8372 9.8326 9.8326 k = 0.0556-0.0393 0.6124 ( 1674 PWs) bands (ev): -22.8629 -22.8629 -9.5205 -9.5205 -7.6190 -7.6190 -7.3272 -7.3272 5.0762 5.0762 6.6646 6.6646 7.0720 7.0720 8.9210 8.9210 9.8050 9.8050 k = 0.0444-0.0314 0.6124 ( 1670 PWs) bands (ev): -22.8632 -22.8632 -9.5198 -9.5198 -7.6190 -7.6190 -7.3238 -7.3238 5.0569 5.0569 6.6440 6.6440 7.1029 7.1029 8.9962 8.9962 9.7814 9.7814 k = 0.0333-0.0236 0.6124 ( 1674 PWs) bands (ev): -22.8635 -22.8635 -9.5192 -9.5192 -7.6189 -7.6189 -7.3212 -7.3212 5.0418 5.0418 6.6279 6.6279 7.1276 7.1276 9.0599 9.0599 9.7623 9.7623 k = 0.0222-0.0157 0.6124 ( 1670 PWs) bands (ev): -22.8637 -22.8637 -9.5188 -9.5188 -7.6188 -7.6188 -7.3194 -7.3194 5.0309 5.0309 6.6164 6.6164 7.1456 7.1456 9.1085 9.1085 9.7484 9.7484 k = 0.0111-0.0079 0.6124 ( 1674 PWs) bands (ev): -22.8638 -22.8638 -9.5185 -9.5185 -7.6188 -7.6188 -7.3182 -7.3182 5.0243 5.0243 6.6095 6.6095 7.1566 7.1566 9.1392 9.1392 9.7399 9.7399 k = 0.0000 0.0000 0.6124 ( 1674 PWs) bands (ev): -22.8639 -22.8639 -9.5185 -9.5185 -7.6188 -7.6188 -7.3178 -7.3178 5.0221 5.0221 6.6072 6.6072 7.1603 7.1603 9.1497 9.1497 9.7370 9.7370 k = 0.0000 0.0000 0.6124 ( 1674 PWs) bands (ev): -22.8639 -22.8639 -9.5185 -9.5185 -7.6188 -7.6188 -7.3178 -7.3178 5.0221 5.0221 6.6072 6.6072 7.1603 7.1603 9.1497 9.1497 9.7370 9.7370 k = 0.0000 0.0000 0.5988 ( 1674 PWs) bands (ev): -22.8639 -22.8639 -9.5182 -9.5182 -7.6184 -7.6184 -7.3178 -7.3178 5.0212 5.0212 6.6082 6.6082 7.1567 7.1567 9.1508 9.1508 9.7342 9.7342 k = 0.0000 0.0000 0.5852 ( 1668 PWs) bands (ev): -22.8641 -22.8641 -9.5176 -9.5176 -7.6172 -7.6172 -7.3175 -7.3175 5.0182 5.0182 6.6113 6.6113 7.1463 7.1463 9.1540 9.1540 9.7260 9.7260 k = 0.0000 0.0000 0.5715 ( 1664 PWs) bands (ev): -22.8644 -22.8644 -9.5164 -9.5164 -7.6151 -7.6151 -7.3171 -7.3171 5.0133 5.0133 6.6164 6.6164 7.1295 7.1295 9.1589 9.1589 9.7127 9.7127 k = 0.0000 0.0000 0.5579 ( 1664 PWs) bands (ev): -22.8648 -22.8648 -9.5148 -9.5148 -7.6123 -7.6123 -7.3165 -7.3165 5.0060 5.0060 6.6235 6.6235 7.1074 7.1074 9.1648 9.1648 9.6949 9.6949 k = 0.0000 0.0000 0.5443 ( 1663 PWs) bands (ev): -22.8652 -22.8652 -9.5128 -9.5128 -7.6087 -7.6087 -7.3157 -7.3157 4.9961 4.9961 6.6327 6.6327 7.0811 7.0811 9.1708 9.1708 9.6732 9.6732 k = 0.0000 0.0000 0.5307 ( 1659 PWs) bands (ev): -22.8658 -22.8658 -9.5104 -9.5104 -7.6042 -7.6042 -7.3148 -7.3148 4.9833 4.9833 6.6438 6.6438 7.0519 7.0519 9.1762 9.1762 9.6485 9.6485 k = 0.0000 0.0000 0.5171 ( 1659 PWs) bands (ev): -22.8665 -22.8665 -9.5076 -9.5076 -7.5991 -7.5991 -7.3137 -7.3137 4.9673 4.9673 6.6569 6.6569 7.0214 7.0214 9.1800 9.1800 9.6213 9.6213 k = 0.0000 0.0000 0.5035 ( 1659 PWs) bands (ev): -22.8673 -22.8673 -9.5043 -9.5043 -7.5931 -7.5931 -7.3125 -7.3125 4.9475 4.9475 6.6720 6.6720 6.9909 6.9909 9.1815 9.1815 9.5925 9.5925 k = 0.0000 0.0000 0.4899 ( 1665 PWs) bands (ev): -22.8682 -22.8682 -9.5007 -9.5007 -7.5865 -7.5865 -7.3111 -7.3111 4.9236 4.9236 6.6890 6.6890 6.9619 6.9619 9.1803 9.1803 9.5625 9.5625 k = 0.0000 0.0000 0.4763 ( 1665 PWs) bands (ev): -22.8692 -22.8692 -9.4967 -9.4967 -7.5791 -7.5791 -7.3095 -7.3095 4.8951 4.8951 6.7079 6.7079 6.9357 6.9357 9.1758 9.1758 9.5320 9.5320 k = 0.0000 0.0000 0.4627 ( 1661 PWs) bands (ev): -22.8703 -22.8703 -9.4924 -9.4924 -7.5710 -7.5710 -7.3078 -7.3078 4.8620 4.8620 6.7286 6.7286 6.9134 6.9134 9.1681 9.1681 9.5014 9.5014 k = 0.0000 0.0000 0.4491 ( 1661 PWs) bands (ev): -22.8714 -22.8714 -9.4878 -9.4878 -7.5623 -7.5623 -7.3060 -7.3060 4.8238 4.8238 6.7512 6.7512 6.8960 6.8960 9.1570 9.1570 9.4709 9.4709 k = 0.0000 0.0000 0.4355 ( 1659 PWs) bands (ev): -22.8726 -22.8726 -9.4829 -9.4829 -7.5530 -7.5530 -7.3041 -7.3041 4.7806 4.7806 6.7755 6.7755 6.8841 6.8841 9.1428 9.1428 9.4410 9.4411 k = 0.0000 0.0000 0.4219 ( 1659 PWs) bands (ev): -22.8739 -22.8739 -9.4777 -9.4777 -7.5431 -7.5431 -7.3020 -7.3020 4.7325 4.7325 6.8015 6.8015 6.8784 6.8784 9.1257 9.1257 9.4118 9.4118 k = 0.0000 0.0000 0.4082 ( 1659 PWs) bands (ev): -22.8752 -22.8752 -9.4723 -9.4723 -7.5326 -7.5326 -7.2999 -7.2999 4.6796 4.6796 6.8292 6.8292 6.8792 6.8792 9.1060 9.1060 9.3834 9.3834 k = 0.0000 0.0000 0.3946 ( 1659 PWs) bands (ev): -22.8766 -22.8766 -9.4667 -9.4667 -7.5217 -7.5217 -7.2976 -7.2976 4.6224 4.6224 6.8582 6.8582 6.8866 6.8866 9.0843 9.0843 9.3557 9.3557 k = 0.0000 0.0000 0.3810 ( 1661 PWs) bands (ev): -22.8781 -22.8781 -9.4609 -9.4609 -7.5102 -7.5102 -7.2953 -7.2953 4.5613 4.5613 6.8879 6.8879 6.9012 6.9012 9.0609 9.0609 9.3280 9.3280 k = 0.0000 0.0000 0.3674 ( 1657 PWs) bands (ev): -22.8796 -22.8796 -9.4550 -9.4550 -7.4984 -7.4984 -7.2928 -7.2928 4.4968 4.4968 6.9154 6.9154 6.9255 6.9255 9.0363 9.0363 9.2970 9.2970 k = 0.0000 0.0000 0.3538 ( 1657 PWs) bands (ev): -22.8811 -22.8811 -9.4489 -9.4489 -7.4862 -7.4862 -7.2903 -7.2903 4.4295 4.4295 6.9424 6.9424 6.9575 6.9575 9.0111 9.0111 9.2450 9.2450 k = 0.0000 0.0000 0.3402 ( 1657 PWs) bands (ev): -22.8826 -22.8826 -9.4427 -9.4427 -7.4737 -7.4737 -7.2878 -7.2878 4.3600 4.3600 6.9734 6.9734 6.9921 6.9921 8.9855 8.9855 9.1557 9.1557 k = 0.0000 0.0000 0.3266 ( 1657 PWs) bands (ev): -22.8842 -22.8842 -9.4365 -9.4365 -7.4609 -7.4609 -7.2852 -7.2852 4.2889 4.2889 7.0089 7.0089 7.0280 7.0280 8.9598 8.9598 9.0566 9.0566 k = 0.0000 0.0000 0.3130 ( 1657 PWs) bands (ev): -22.8857 -22.8857 -9.4303 -9.4303 -7.4479 -7.4479 -7.2825 -7.2825 4.2169 4.2169 7.0485 7.0485 7.0652 7.0652 8.9310 8.9310 8.9617 8.9617 k = 0.0000 0.0000 0.2994 ( 1657 PWs) bands (ev): -22.8873 -22.8873 -9.4241 -9.4241 -7.4348 -7.4348 -7.2799 -7.2799 4.1444 4.1444 7.0918 7.0918 7.1032 7.1032 8.8560 8.8560 8.9169 8.9169 k = 0.0000 0.0000 0.2858 ( 1661 PWs) bands (ev): -22.8889 -22.8889 -9.4179 -9.4179 -7.4216 -7.4216 -7.2772 -7.2772 4.0720 4.0720 7.1380 7.1380 7.1422 7.1422 8.7637 8.7637 8.8944 8.8945 k = 0.0000 0.0000 0.2722 ( 1653 PWs) bands (ev): -22.8905 -22.8905 -9.4117 -9.4117 -7.4084 -7.4084 -7.2746 -7.2746 4.0001 4.0001 7.1816 7.1816 7.1867 7.1867 8.6740 8.6740 8.8753 8.8753 k = 0.0000 0.0000 0.2586 ( 1657 PWs) bands (ev): -22.8920 -22.8920 -9.4057 -9.4057 -7.3953 -7.3953 -7.2719 -7.2719 3.9293 3.9293 7.2216 7.2216 7.2368 7.2368 8.5877 8.5877 8.8593 8.8593 k = 0.0000 0.0000 0.2449 ( 1657 PWs) bands (ev): -22.8935 -22.8935 -9.3998 -9.3998 -7.3823 -7.3823 -7.2693 -7.2693 3.8599 3.8599 7.2618 7.2618 7.2879 7.2879 8.5053 8.5053 8.8467 8.8467 k = 0.0000 0.0000 0.2313 ( 1659 PWs) bands (ev): -22.8950 -22.8950 -9.3940 -9.3940 -7.3694 -7.3694 -7.2668 -7.2668 3.7923 3.7923 7.3022 7.3022 7.3390 7.3390 8.4268 8.4268 8.8381 8.8381 k = 0.0000 0.0000 0.2177 ( 1655 PWs) bands (ev): -22.8964 -22.8964 -9.3884 -9.3884 -7.3569 -7.3569 -7.2643 -7.2643 3.7270 3.7270 7.3423 7.3423 7.3895 7.3895 8.3525 8.3525 8.8339 8.8339 k = 0.0000 0.0000 0.2041 ( 1653 PWs) bands (ev): -22.8978 -22.8978 -9.3830 -9.3830 -7.3446 -7.3446 -7.2618 -7.2618 3.6641 3.6641 7.3821 7.3821 7.4384 7.4384 8.2823 8.2823 8.8346 8.8346 k = 0.0000 0.0000 0.1905 ( 1657 PWs) bands (ev): -22.8991 -22.8991 -9.3779 -9.3779 -7.3328 -7.3328 -7.2595 -7.2595 3.6040 3.6040 7.4212 7.4212 7.4850 7.4850 8.2164 8.2164 8.8406 8.8406 k = 0.0000 0.0000 0.1769 ( 1657 PWs) bands (ev): -22.9004 -22.9004 -9.3730 -9.3730 -7.3214 -7.3214 -7.2573 -7.2573 3.5470 3.5470 7.4593 7.4593 7.5286 7.5286 8.1548 8.1548 8.8520 8.8520 k = 0.0000 0.0000 0.1633 ( 1657 PWs) bands (ev): -22.9016 -22.9016 -9.3684 -9.3684 -7.3105 -7.3105 -7.2551 -7.2551 3.4933 3.4933 7.4962 7.4962 7.5685 7.5685 8.0977 8.0977 8.8691 8.8691 k = 0.0000 0.0000 0.1497 ( 1657 PWs) bands (ev): -22.9027 -22.9027 -9.3640 -9.3640 -7.3003 -7.3003 -7.2531 -7.2531 3.4431 3.4431 7.5315 7.5315 7.6045 7.6045 8.0452 8.0452 8.8914 8.8915 k = 0.0000 0.0000 0.1361 ( 1657 PWs) bands (ev): -22.9038 -22.9038 -9.3600 -9.3600 -7.2907 -7.2907 -7.2512 -7.2512 3.3966 3.3966 7.5649 7.5649 7.6362 7.6362 7.9973 7.9973 8.9187 8.9187 k = 0.0000 0.0000 0.1225 ( 1653 PWs) bands (ev): -22.9047 -22.9047 -9.3563 -9.3563 -7.2818 -7.2818 -7.2495 -7.2495 3.3540 3.3540 7.5960 7.5960 7.6634 7.6634 7.9543 7.9543 8.9500 8.9500 k = 0.0000 0.0000 0.1089 ( 1657 PWs) bands (ev): -22.9056 -22.9056 -9.3530 -9.3530 -7.2737 -7.2737 -7.2479 -7.2479 3.3155 3.3155 7.6244 7.6244 7.6864 7.6864 7.9163 7.9163 8.9842 8.9842 k = 0.0000 0.0000 0.0953 ( 1659 PWs) bands (ev): -22.9064 -22.9064 -9.3500 -9.3500 -7.2664 -7.2664 -7.2465 -7.2465 3.2811 3.2811 7.6497 7.6497 7.7050 7.7050 7.8835 7.8835 9.0201 9.0201 k = 0.0000 0.0000 0.0816 ( 1659 PWs) bands (ev): -22.9071 -22.9071 -9.3474 -9.3474 -7.2600 -7.2600 -7.2453 -7.2453 3.2512 3.2512 7.6716 7.6716 7.7193 7.7193 7.8566 7.8566 9.0561 9.0561 k = 0.0000 0.0000 0.0680 ( 1659 PWs) bands (ev): -22.9077 -22.9077 -9.3451 -9.3451 -7.2545 -7.2545 -7.2442 -7.2442 3.2256 3.2256 7.6899 7.6899 7.7290 7.7290 7.8362 7.8362 9.0904 9.0904 k = 0.0000 0.0000 0.0544 ( 1659 PWs) bands (ev): -22.9082 -22.9082 -9.3433 -9.3433 -7.2499 -7.2499 -7.2433 -7.2433 3.2046 3.2046 7.7044 7.7044 7.7337 7.7337 7.8230 7.8230 9.1215 9.1215 k = 0.0000 0.0000 0.0408 ( 1647 PWs) bands (ev): -22.9085 -22.9085 -9.3418 -9.3418 -7.2464 -7.2464 -7.2426 -7.2426 3.1881 3.1881 7.7152 7.7152 7.7340 7.7340 7.8164 7.8164 9.1477 9.1477 k = 0.0000 0.0000 0.0272 ( 1647 PWs) bands (ev): -22.9088 -22.9088 -9.3408 -9.3408 -7.2438 -7.2438 -7.2421 -7.2421 3.1763 3.1763 7.7226 7.7226 7.7317 7.7317 7.8143 7.8143 9.1675 9.1675 k = 0.0000 0.0000 0.0136 ( 1643 PWs) bands (ev): -22.9089 -22.9089 -9.3402 -9.3402 -7.2422 -7.2422 -7.2418 -7.2418 3.1693 3.1693 7.7269 7.7269 7.7293 7.7293 7.8142 7.8142 9.1800 9.1809 k = 0.0000 0.0000 0.0000 ( 1601 PWs) bands (ev): -22.9090 -22.9090 -9.3400 -9.3400 -7.2417 -7.2417 -7.2417 -7.2417 3.1669 3.1669 7.7283 7.7283 7.7283 7.7283 7.8144 7.8144 9.1842 9.1842 k = 0.0000 0.0000 0.0000 ( 1601 PWs) bands (ev): -22.9090 -22.9090 -9.3400 -9.3400 -7.2417 -7.2417 -7.2417 -7.2417 3.1669 3.1669 7.7283 7.7283 7.7283 7.7283 7.8144 7.8144 9.1842 9.1842 k = 0.0045 0.0064 0.0111 ( 1649 PWs) bands (ev): -22.9090 -22.9090 -9.3402 -9.3402 -7.2423 -7.2423 -7.2418 -7.2418 3.1693 3.1693 7.7268 7.7268 7.7294 7.7294 7.8142 7.8142 9.1818 9.1821 k = 0.0091 0.0129 0.0223 ( 1655 PWs) bands (ev): -22.9088 -22.9088 -9.3408 -9.3408 -7.2439 -7.2439 -7.2420 -7.2420 3.1764 3.1764 7.7221 7.7221 7.7319 7.7319 7.8145 7.8145 9.1747 9.1759 k = 0.0136 0.0193 0.0334 ( 1655 PWs) bands (ev): -22.9085 -22.9085 -9.3419 -9.3419 -7.2466 -7.2466 -7.2424 -7.2424 3.1882 3.1882 7.7144 7.7144 7.7335 7.7335 7.8175 7.8175 9.1640 9.1651 k = 0.0182 0.0257 0.0445 ( 1655 PWs) bands (ev): -22.9081 -22.9081 -9.3433 -9.3433 -7.2503 -7.2503 -7.2429 -7.2429 3.2047 3.2047 7.7033 7.7033 7.7307 7.7307 7.8266 7.8266 9.1478 9.1483 k = 0.0227 0.0321 0.0557 ( 1655 PWs) bands (ev): -22.9077 -22.9077 -9.3451 -9.3451 -7.2551 -7.2551 -7.2436 -7.2436 3.2258 3.2258 7.6890 7.6890 7.7213 7.7213 7.8440 7.8440 9.1300 9.1300 k = 0.0273 0.0386 0.0668 ( 1655 PWs) bands (ev): -22.9071 -22.9071 -9.3474 -9.3474 -7.2609 -7.2609 -7.2444 -7.2444 3.2515 3.2515 7.6711 7.6711 7.7052 7.7052 7.8696 7.8696 9.1104 9.1104 k = 0.0318 0.0450 0.0779 ( 1655 PWs) bands (ev): -22.9064 -22.9064 -9.3500 -9.3500 -7.2675 -7.2675 -7.2454 -7.2454 3.2816 3.2816 7.6498 7.6498 7.6834 7.6834 7.9025 7.9025 9.0901 9.0901 k = 0.0364 0.0514 0.0891 ( 1652 PWs) bands (ev): -22.9056 -22.9056 -9.3530 -9.3530 -7.2751 -7.2751 -7.2466 -7.2466 3.3160 3.3160 7.6248 7.6248 7.6565 7.6565 7.9419 7.9419 9.0701 9.0701 k = 0.0409 0.0579 0.1002 ( 1652 PWs) bands (ev): -22.9047 -22.9047 -9.3564 -9.3564 -7.2834 -7.2834 -7.2479 -7.2479 3.3546 3.3546 7.5962 7.5962 7.6252 7.6252 7.9875 7.9875 9.0512 9.0512 k = 0.0455 0.0643 0.1113 ( 1652 PWs) bands (ev): -22.9038 -22.9038 -9.3601 -9.3601 -7.2925 -7.2925 -7.2494 -7.2494 3.3974 3.3974 7.5640 7.5640 7.5897 7.5897 8.0389 8.0389 9.0344 9.0344 k = 0.0500 0.0707 0.1225 ( 1646 PWs) bands (ev): -22.9027 -22.9027 -9.3641 -9.3641 -7.3023 -7.3023 -7.2511 -7.2511 3.4441 3.4441 7.5285 7.5285 7.5504 7.5504 8.0960 8.0960 9.0201 9.0201 k = 0.0545 0.0771 0.1336 ( 1646 PWs) bands (ev): -22.9016 -22.9016 -9.3684 -9.3684 -7.3126 -7.3126 -7.2529 -7.2529 3.4947 3.4947 7.4899 7.4899 7.5078 7.5078 8.1586 8.1586 9.0089 9.0089 k = 0.0591 0.0836 0.1447 ( 1646 PWs) bands (ev): -22.9004 -22.9004 -9.3731 -9.3731 -7.3235 -7.3235 -7.2550 -7.2550 3.5489 3.5489 7.4483 7.4483 7.4623 7.4623 8.2266 8.2266 9.0010 9.0010 k = 0.0636 0.0900 0.1559 ( 1646 PWs) bands (ev): -22.8992 -22.8992 -9.3780 -9.3780 -7.3348 -7.3348 -7.2572 -7.2572 3.6066 3.6066 7.4043 7.4043 7.4144 7.4144 8.3000 8.3000 8.9965 8.9965 k = 0.0682 0.0964 0.1670 ( 1655 PWs) bands (ev): -22.8978 -22.8978 -9.3831 -9.3831 -7.3465 -7.3465 -7.2596 -7.2596 3.6676 3.6676 7.3583 7.3583 7.3644 7.3644 8.3787 8.3787 8.9957 8.9957 k = 0.0727 0.1029 0.1781 ( 1652 PWs) bands (ev): -22.8965 -22.8965 -9.3885 -9.3885 -7.3585 -7.3585 -7.2622 -7.2622 3.7318 3.7318 7.3106 7.3106 7.3130 7.3130 8.4624 8.4624 8.9983 8.9983 k = 0.0773 0.1093 0.1893 ( 1658 PWs) bands (ev): -22.8951 -22.8951 -9.3940 -9.3940 -7.3707 -7.3707 -7.2651 -7.2651 3.7990 3.7990 7.2605 7.2605 7.2617 7.2617 8.5512 8.5512 9.0043 9.0043 k = 0.0818 0.1157 0.2004 ( 1652 PWs) bands (ev): -22.8936 -22.8936 -9.3997 -9.3997 -7.3830 -7.3830 -7.2681 -7.2681 3.8690 3.8690 7.2074 7.2074 7.2121 7.2121 8.6448 8.6448 9.0135 9.0135 k = 0.0864 0.1221 0.2115 ( 1652 PWs) bands (ev): -22.8921 -22.8921 -9.4056 -9.4056 -7.3953 -7.3953 -7.2714 -7.2714 3.9417 3.9417 7.1542 7.1542 7.1621 7.1621 8.7429 8.7429 9.0257 9.0257 k = 0.0909 0.1286 0.2227 ( 1664 PWs) bands (ev): -22.8906 -22.8906 -9.4115 -9.4115 -7.4077 -7.4077 -7.2748 -7.2748 4.0169 4.0169 7.1011 7.1011 7.1122 7.1122 8.8452 8.8452 9.0407 9.0407 k = 0.0955 0.1350 0.2338 ( 1664 PWs) bands (ev): -22.8891 -22.8891 -9.4175 -9.4175 -7.4199 -7.4199 -7.2785 -7.2785 4.0944 4.0944 7.0485 7.0485 7.0628 7.0628 8.9507 8.9507 9.0583 9.0583 k = 0.1000 0.1414 0.2449 ( 1658 PWs) bands (ev): -22.8876 -22.8876 -9.4236 -9.4236 -7.4319 -7.4319 -7.2825 -7.2825 4.1741 4.1741 6.9968 6.9968 7.0141 7.0141 9.0564 9.0564 9.0782 9.0782 k = 0.1045 0.1478 0.2561 ( 1658 PWs) bands (ev): -22.8860 -22.8860 -9.4297 -9.4297 -7.4438 -7.4438 -7.2866 -7.2866 4.2558 4.2558 6.9462 6.9462 6.9665 6.9665 9.1002 9.1002 9.1452 9.1453 k = 0.1091 0.1543 0.2672 ( 1658 PWs) bands (ev): -22.8845 -22.8845 -9.4357 -9.4357 -7.4553 -7.4553 -7.2910 -7.2910 4.3393 4.3393 6.8970 6.8970 6.9202 6.9202 9.1241 9.1241 9.1923 9.1923 k = 0.1136 0.1607 0.2784 ( 1658 PWs) bands (ev): -22.8830 -22.8830 -9.4417 -9.4417 -7.4665 -7.4665 -7.2956 -7.2956 4.4244 4.4244 6.8493 6.8493 6.8754 6.8754 9.1496 9.1496 9.2247 9.2247 k = 0.1182 0.1671 0.2895 ( 1646 PWs) bands (ev): -22.8815 -22.8815 -9.4476 -9.4476 -7.4773 -7.4773 -7.3004 -7.3004 4.5111 4.5111 6.8034 6.8034 6.8324 6.8324 9.1766 9.1766 9.2552 9.2552 k = 0.1227 0.1736 0.3006 ( 1640 PWs) bands (ev): -22.8800 -22.8800 -9.4534 -9.4534 -7.4876 -7.4876 -7.3055 -7.3055 4.5991 4.5991 6.7594 6.7594 6.7913 6.7913 9.2049 9.2049 9.2856 9.2856 k = 0.1273 0.1800 0.3118 ( 1640 PWs) bands (ev): -22.8786 -22.8786 -9.4591 -9.4591 -7.4975 -7.4975 -7.3108 -7.3108 4.6883 4.6883 6.7175 6.7175 6.7522 6.7522 9.2342 9.2342 9.3163 9.3163 k = 0.1318 0.1864 0.3229 ( 1646 PWs) bands (ev): -22.8772 -22.8772 -9.4646 -9.4646 -7.5068 -7.5068 -7.3164 -7.3164 4.7784 4.7784 6.6776 6.6776 6.7152 6.7152 9.2643 9.2643 9.3475 9.3475 k = 0.1364 0.1928 0.3340 ( 1652 PWs) bands (ev): -22.8758 -22.8758 -9.4699 -9.4699 -7.5155 -7.5155 -7.3221 -7.3221 4.8694 4.8694 6.6400 6.6400 6.6805 6.6805 9.2950 9.2950 9.3789 9.3789 k = 0.1409 0.1993 0.3452 ( 1646 PWs) bands (ev): -22.8745 -22.8745 -9.4750 -9.4750 -7.5237 -7.5237 -7.3281 -7.3281 4.9610 4.9610 6.6047 6.6047 6.6482 6.6482 9.3262 9.3262 9.4105 9.4105 k = 0.1455 0.2057 0.3563 ( 1652 PWs) bands (ev): -22.8732 -22.8732 -9.4798 -9.4798 -7.5312 -7.5312 -7.3343 -7.3343 5.0531 5.0531 6.5718 6.5718 6.6182 6.6182 9.3577 9.3577 9.4420 9.4420 k = 0.1500 0.2121 0.3674 ( 1658 PWs) bands (ev): -22.8720 -22.8720 -9.4845 -9.4845 -7.5380 -7.5380 -7.3407 -7.3407 5.1454 5.1454 6.5413 6.5413 6.5906 6.5906 9.3892 9.3892 9.4733 9.4733 k = 0.1545 0.2186 0.3786 ( 1658 PWs) bands (ev): -22.8708 -22.8708 -9.4888 -9.4888 -7.5441 -7.5441 -7.3473 -7.3473 5.2376 5.2376 6.5132 6.5132 6.5654 6.5654 9.4207 9.4207 9.5042 9.5042 k = 0.1591 0.2250 0.3897 ( 1658 PWs) bands (ev): -22.8697 -22.8697 -9.4929 -9.4929 -7.5496 -7.5496 -7.3541 -7.3541 5.3296 5.3296 6.4875 6.4875 6.5427 6.5427 9.4518 9.4518 9.5346 9.5346 k = 0.1636 0.2314 0.4008 ( 1661 PWs) bands (ev): -22.8687 -22.8687 -9.4967 -9.4967 -7.5543 -7.5543 -7.3611 -7.3611 5.4210 5.4210 6.4643 6.4643 6.5224 6.5224 9.4825 9.4825 9.5641 9.5641 k = 0.1682 0.2378 0.4120 ( 1661 PWs) bands (ev): -22.8677 -22.8677 -9.5001 -9.5001 -7.5582 -7.5582 -7.3682 -7.3682 5.5115 5.5115 6.4436 6.4436 6.5045 6.5045 9.5126 9.5126 9.5928 9.5928 k = 0.1727 0.2443 0.4231 ( 1658 PWs) bands (ev): -22.8668 -22.8668 -9.5033 -9.5033 -7.5615 -7.5615 -7.3756 -7.3756 5.6007 5.6007 6.4254 6.4254 6.4889 6.4889 9.5420 9.5420 9.6204 9.6204 k = 0.1773 0.2507 0.4342 ( 1658 PWs) bands (ev): -22.8660 -22.8660 -9.5063 -9.5063 -7.5639 -7.5639 -7.3830 -7.3830 5.6883 5.6883 6.4096 6.4096 6.4757 6.4757 9.5705 9.5705 9.6467 9.6467 k = 0.1818 0.2571 0.4454 ( 1658 PWs) bands (ev): -22.8653 -22.8653 -9.5089 -9.5089 -7.5656 -7.5656 -7.3906 -7.3906 5.7735 5.7735 6.3965 6.3965 6.4647 6.4647 9.5979 9.5979 9.6717 9.6717 k = 0.1864 0.2636 0.4565 ( 1658 PWs) bands (ev): -22.8646 -22.8646 -9.5112 -9.5112 -7.5665 -7.5665 -7.3983 -7.3983 5.8559 5.8559 6.3859 6.3859 6.4559 6.4559 9.6242 9.6242 9.6953 9.6953 k = 0.1909 0.2700 0.4676 ( 1658 PWs) bands (ev): -22.8639 -22.8639 -9.5133 -9.5133 -7.5667 -7.5667 -7.4061 -7.4061 5.9347 5.9347 6.3782 6.3782 6.4492 6.4492 9.6493 9.6493 9.7172 9.7172 k = 0.1955 0.2764 0.4788 ( 1658 PWs) bands (ev): -22.8634 -22.8634 -9.5151 -9.5151 -7.5661 -7.5661 -7.4140 -7.4140 6.0088 6.0088 6.3736 6.3736 6.4445 6.4445 9.6731 9.6731 9.7375 9.7375 k = 0.2000 0.2828 0.4899 ( 1664 PWs) bands (ev): -22.8629 -22.8629 -9.5166 -9.5166 -7.5648 -7.5648 -7.4220 -7.4220 6.0770 6.0770 6.3726 6.3726 6.4417 6.4417 9.6956 9.6956 9.7560 9.7560 k = 0.2045 0.2893 0.5010 ( 1658 PWs) bands (ev): -22.8625 -22.8625 -9.5179 -9.5179 -7.5628 -7.5628 -7.4301 -7.4301 6.1375 6.1375 6.3762 6.3762 6.4406 6.4406 9.7165 9.7165 9.7728 9.7728 k = 0.2091 0.2957 0.5122 ( 1658 PWs) bands (ev): -22.8621 -22.8621 -9.5190 -9.5190 -7.5600 -7.5600 -7.4381 -7.4381 6.1883 6.1883 6.3856 6.3856 6.4413 6.4413 9.7360 9.7360 9.7877 9.7877 k = 0.2136 0.3021 0.5233 ( 1658 PWs) bands (ev): -22.8618 -22.8618 -9.5199 -9.5199 -7.5566 -7.5566 -7.4462 -7.4462 6.2274 6.2274 6.4017 6.4017 6.4435 6.4435 9.7540 9.7540 9.8008 9.8008 k = 0.2182 0.3086 0.5344 ( 1670 PWs) bands (ev): -22.8616 -22.8616 -9.5206 -9.5206 -7.5526 -7.5526 -7.4543 -7.4543 6.2547 6.2547 6.4238 6.4238 6.4471 6.4471 9.7704 9.7704 9.8120 9.8120 k = 0.2227 0.3150 0.5456 ( 1670 PWs) bands (ev): -22.8613 -22.8613 -9.5212 -9.5212 -7.5479 -7.5479 -7.4624 -7.4624 6.2729 6.2729 6.4485 6.4485 6.4520 6.4520 9.7853 9.7853 9.8211 9.8211 k = 0.2273 0.3214 0.5567 ( 1679 PWs) bands (ev): -22.8612 -22.8612 -9.5216 -9.5216 -7.5426 -7.5426 -7.4704 -7.4704 6.2851 6.2851 6.4580 6.4580 6.4715 6.4715 9.7985 9.7985 9.8278 9.8278 k = 0.2318 0.3278 0.5678 ( 1679 PWs) bands (ev): -22.8611 -22.8611 -9.5219 -9.5219 -7.5368 -7.5368 -7.4784 -7.4784 6.2940 6.2940 6.4650 6.4650 6.4900 6.4900 9.8101 9.8101 9.8227 9.8227 k = 0.2364 0.3343 0.5790 ( 1664 PWs) bands (ev): -22.8610 -22.8610 -9.5221 -9.5221 -7.5306 -7.5306 -7.4863 -7.4863 6.3006 6.3006 6.4728 6.4728 6.5023 6.5023 9.7808 9.7808 9.8200 9.8200 k = 0.2409 0.3407 0.5901 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5222 -9.5222 -7.5239 -7.5239 -7.4941 -7.4941 6.3056 6.3056 6.4813 6.4813 6.5077 6.5077 9.7478 9.7478 9.8281 9.8281 k = 0.2455 0.3471 0.6012 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5223 -9.5223 -7.5168 -7.5168 -7.5018 -7.5018 6.3090 6.3090 6.4902 6.4902 6.5064 6.5064 9.7284 9.7284 9.8344 9.8344 k = 0.2500 0.3536 0.6124 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5223 -9.5223 -7.5094 -7.5094 -7.5094 -7.5094 6.3103 6.3103 6.4994 6.4994 6.4994 6.4994 9.7221 9.7221 9.8387 9.8387 k = 0.2500 0.3536 0.6124 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5223 -9.5223 -7.5094 -7.5094 -7.5094 -7.5094 6.3103 6.3103 6.4994 6.4994 6.4994 6.4994 9.7221 9.7221 9.8387 9.8387 k = 0.2545 0.3407 0.6124 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5223 -9.5223 -7.5169 -7.5169 -7.5018 -7.5018 6.3087 6.3087 6.4884 6.4884 6.5088 6.5088 9.7280 9.7280 9.8344 9.8344 k = 0.2591 0.3278 0.6124 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5223 -9.5223 -7.5241 -7.5241 -7.4940 -7.4940 6.3029 6.3029 6.4754 6.4754 6.5181 6.5181 9.7449 9.7449 9.8280 9.8280 k = 0.2636 0.3150 0.6124 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5223 -9.5223 -7.5312 -7.5312 -7.4861 -7.4861 6.2915 6.2915 6.4630 6.4630 6.5272 6.5272 9.7711 9.7711 9.8199 9.8200 k = 0.2682 0.3021 0.6124 ( 1673 PWs) bands (ev): -22.8610 -22.8610 -9.5223 -9.5223 -7.5382 -7.5382 -7.4781 -7.4781 6.2739 6.2739 6.4529 6.4529 6.5359 6.5359 9.7976 9.7976 9.8176 9.8177 k = 0.2727 0.2893 0.6124 ( 1667 PWs) bands (ev): -22.8610 -22.8610 -9.5223 -9.5223 -7.5449 -7.5449 -7.4702 -7.4702 6.2502 6.2502 6.4462 6.4462 6.5439 6.5439 9.7909 9.7909 9.8266 9.8266 k = 0.2773 0.2764 0.6124 ( 1661 PWs) bands (ev): -22.8609 -22.8609 -9.5224 -9.5224 -7.5513 -7.5513 -7.4625 -7.4625 6.2219 6.2219 6.4422 6.4422 6.5512 6.5512 9.7753 9.7753 9.8165 9.8165 k = 0.2818 0.2636 0.6124 ( 1661 PWs) bands (ev): -22.8609 -22.8609 -9.5226 -9.5226 -7.5576 -7.5576 -7.4549 -7.4549 6.1909 6.1909 6.4403 6.4403 6.5575 6.5575 9.7565 9.7565 9.8035 9.8035 k = 0.2864 0.2507 0.6124 ( 1667 PWs) bands (ev): -22.8609 -22.8609 -9.5228 -9.5228 -7.5636 -7.5636 -7.4476 -7.4476 6.1590 6.1590 6.4393 6.4393 6.5627 6.5627 9.7350 9.7350 9.7876 9.7876 k = 0.2909 0.2378 0.6124 ( 1667 PWs) bands (ev): -22.8608 -22.8608 -9.5231 -9.5231 -7.5693 -7.5693 -7.4406 -7.4406 6.1275 6.1275 6.4387 6.4387 6.5665 6.5665 9.7109 9.7109 9.7688 9.7688 k = 0.2955 0.2250 0.6124 ( 1667 PWs) bands (ev): -22.8607 -22.8607 -9.5235 -9.5235 -7.5748 -7.5748 -7.4340 -7.4340 6.0978 6.0978 6.4379 6.4379 6.5689 6.5689 9.6844 9.6844 9.7473 9.7473 k = 0.3000 0.2121 0.6124 ( 1673 PWs) bands (ev): -22.8606 -22.8606 -9.5240 -9.5240 -7.5800 -7.5800 -7.4280 -7.4280 6.0708 6.0708 6.4364 6.4364 6.5695 6.5695 9.6557 9.6557 9.7232 9.7232 k = 0.3045 0.1993 0.6124 ( 1664 PWs) bands (ev): -22.8604 -22.8604 -9.5246 -9.5246 -7.5849 -7.5849 -7.4224 -7.4224 6.0474 6.0474 6.4338 6.4338 6.5682 6.5682 9.6251 9.6251 9.6968 9.6968 k = 0.3091 0.1864 0.6124 ( 1664 PWs) bands (ev): -22.8602 -22.8602 -9.5252 -9.5252 -7.5896 -7.5896 -7.4175 -7.4175 6.0281 6.0281 6.4299 6.4299 6.5649 6.5649 9.5928 9.5928 9.6683 9.6683 k = 0.3136 0.1736 0.6124 ( 1664 PWs) bands (ev): -22.8599 -22.8599 -9.5260 -9.5260 -7.5939 -7.5939 -7.4133 -7.4133 6.0136 6.0136 6.4246 6.4246 6.5594 6.5594 9.5594 9.5594 9.6384 9.6384 k = 0.3182 0.1607 0.6124 ( 1664 PWs) bands (ev): -22.8596 -22.8596 -9.5269 -9.5269 -7.5980 -7.5980 -7.4097 -7.4097 6.0043 6.0043 6.4174 6.4174 6.5515 6.5515 9.5251 9.5251 9.6073 9.6073 k = 0.3227 0.1478 0.6124 ( 1664 PWs) bands (ev): -22.8593 -22.8593 -9.5278 -9.5278 -7.6017 -7.6017 -7.4069 -7.4069 6.0007 6.0007 6.4084 6.4084 6.5412 6.5412 9.4905 9.4905 9.5757 9.5757 k = 0.3273 0.1350 0.6124 ( 1665 PWs) bands (ev): -22.8588 -22.8588 -9.5289 -9.5289 -7.6052 -7.6052 -7.4049 -7.4049 6.0030 6.0030 6.3973 6.3973 6.5282 6.5282 9.4561 9.4561 9.5440 9.5440 k = 0.3318 0.1221 0.6124 ( 1656 PWs) bands (ev): -22.8584 -22.8584 -9.5301 -9.5301 -7.6083 -7.6083 -7.4037 -7.4037 6.0114 6.0114 6.3840 6.3840 6.5126 6.5126 9.4224 9.4224 9.5130 9.5130 k = 0.3364 0.1093 0.6124 ( 1665 PWs) bands (ev): -22.8579 -22.8579 -9.5314 -9.5314 -7.6112 -7.6112 -7.4033 -7.4033 6.0263 6.0263 6.3684 6.3684 6.4942 6.4942 9.3898 9.3898 9.4830 9.4830 k = 0.3409 0.0964 0.6124 ( 1665 PWs) bands (ev): -22.8573 -22.8573 -9.5328 -9.5328 -7.6137 -7.6137 -7.4038 -7.4038 6.0478 6.0478 6.3505 6.3505 6.4730 6.4730 9.3588 9.3588 9.4546 9.4546 k = 0.3455 0.0836 0.6124 ( 1671 PWs) bands (ev): -22.8567 -22.8567 -9.5343 -9.5343 -7.6160 -7.6160 -7.4050 -7.4050 6.0760 6.0760 6.3302 6.3302 6.4489 6.4489 9.3300 9.3300 9.4283 9.4283 k = 0.3500 0.0707 0.6124 ( 1671 PWs) bands (ev): -22.8560 -22.8560 -9.5359 -9.5359 -7.6180 -7.6180 -7.4071 -7.4071 6.1111 6.1111 6.3075 6.3075 6.4221 6.4221 9.3036 9.3036 9.4045 9.4045 k = 0.3545 0.0579 0.6124 ( 1671 PWs) bands (ev): -22.8553 -22.8553 -9.5376 -9.5376 -7.6197 -7.6197 -7.4100 -7.4100 6.1531 6.1531 6.2824 6.2824 6.3927 6.3927 9.2801 9.2801 9.3837 9.3837 k = 0.3591 0.0450 0.6124 ( 1677 PWs) bands (ev): -22.8545 -22.8545 -9.5394 -9.5394 -7.6211 -7.6211 -7.4137 -7.4137 6.2019 6.2019 6.2550 6.2550 6.3606 6.3606 9.2597 9.2597 9.3661 9.3661 k = 0.3636 0.0321 0.6124 ( 1677 PWs) bands (ev): -22.8537 -22.8537 -9.5413 -9.5413 -7.6223 -7.6223 -7.4181 -7.4181 6.2252 6.2252 6.2581 6.2581 6.3261 6.3261 9.2428 9.2428 9.3520 9.3520 k = 0.3682 0.0193 0.6124 ( 1683 PWs) bands (ev): -22.8529 -22.8529 -9.5433 -9.5433 -7.6232 -7.6232 -7.4232 -7.4232 6.1937 6.1937 6.2893 6.2893 6.3209 6.3209 9.2295 9.2295 9.3416 9.3416 k = 0.3727 0.0064 0.6124 ( 1689 PWs) bands (ev): -22.8520 -22.8520 -9.5454 -9.5454 -7.6239 -7.6239 -7.4290 -7.4290 6.1601 6.1601 6.2505 6.2505 6.3907 6.3907 9.2199 9.2199 9.3350 9.3350 k = 0.3773-0.0064 0.6124 ( 1689 PWs) bands (ev): -22.8510 -22.8510 -9.5475 -9.5475 -7.6243 -7.6243 -7.4354 -7.4354 6.1249 6.1249 6.2100 6.2100 6.4674 6.4674 9.2143 9.2143 9.3324 9.3324 k = 0.3818-0.0193 0.6124 ( 1677 PWs) bands (ev): -22.8500 -22.8500 -9.5497 -9.5497 -7.6246 -7.6246 -7.4423 -7.4423 6.0881 6.0881 6.1679 6.1679 6.5509 6.5509 9.2126 9.2126 9.3338 9.3338 k = 0.3864-0.0321 0.6124 ( 1671 PWs) bands (ev): -22.8490 -22.8490 -9.5520 -9.5520 -7.6246 -7.6246 -7.4497 -7.4497 6.0501 6.0501 6.1245 6.1245 6.6412 6.6412 9.2149 9.2149 9.3391 9.3391 k = 0.3909-0.0450 0.6124 ( 1671 PWs) bands (ev): -22.8480 -22.8480 -9.5544 -9.5544 -7.6245 -7.6245 -7.4575 -7.4575 6.0111 6.0111 6.0802 6.0802 6.7381 6.7381 9.2211 9.2211 9.3484 9.3484 k = 0.3955-0.0579 0.6124 ( 1677 PWs) bands (ev): -22.8470 -22.8470 -9.5568 -9.5568 -7.6241 -7.6241 -7.4657 -7.4657 5.9714 5.9714 6.0352 6.0352 6.8415 6.8415 9.2313 9.2313 9.3616 9.3616 k = 0.4000-0.0707 0.6124 ( 1680 PWs) bands (ev): -22.8459 -22.8459 -9.5592 -9.5592 -7.6237 -7.6237 -7.4741 -7.4741 5.9312 5.9312 5.9899 5.9899 6.9512 6.9512 9.2453 9.2453 9.3786 9.3786 k = 0.4045-0.0836 0.6124 ( 1674 PWs) bands (ev): -22.8449 -22.8449 -9.5617 -9.5617 -7.6230 -7.6230 -7.4828 -7.4828 5.8908 5.8908 5.9445 5.9445 7.0672 7.0672 9.2631 9.2631 9.3994 9.3994 k = 0.4091-0.0964 0.6124 ( 1680 PWs) bands (ev): -22.8438 -22.8438 -9.5642 -9.5642 -7.6223 -7.6223 -7.4916 -7.4916 5.8504 5.8504 5.8993 5.8993 7.1891 7.1891 9.2845 9.2845 9.4238 9.4238 k = 0.4136-0.1093 0.6124 ( 1668 PWs) bands (ev): -22.8428 -22.8428 -9.5667 -9.5667 -7.6214 -7.6214 -7.5005 -7.5005 5.8104 5.8104 5.8547 5.8547 7.3169 7.3169 9.3095 9.3095 9.4517 9.4517 k = 0.4182-0.1221 0.6124 ( 1668 PWs) bands (ev): -22.8417 -22.8417 -9.5693 -9.5693 -7.6205 -7.6205 -7.5094 -7.5094 5.7709 5.7709 5.8107 5.8107 7.4503 7.4503 9.3379 9.3379 9.4831 9.4831 k = 0.4227-0.1350 0.6124 ( 1686 PWs) bands (ev): -22.8407 -22.8407 -9.5718 -9.5718 -7.6195 -7.6195 -7.5182 -7.5182 5.7322 5.7322 5.7678 5.7678 7.5890 7.5890 9.3697 9.3697 9.5177 9.5177 k = 0.4273-0.1478 0.6124 ( 1686 PWs) bands (ev): -22.8397 -22.8397 -9.5742 -9.5742 -7.6185 -7.6185 -7.5268 -7.5268 5.6946 5.6946 5.7262 5.7262 7.7328 7.7328 9.4046 9.4046 9.5556 9.5556 k = 0.4318-0.1607 0.6124 ( 1680 PWs) bands (ev): -22.8387 -22.8387 -9.5767 -9.5767 -7.6174 -7.6174 -7.5353 -7.5353 5.6582 5.6582 5.6860 5.6860 7.8814 7.8814 9.4427 9.4427 9.5965 9.5965 k = 0.4364-0.1736 0.6124 ( 1683 PWs) bands (ev): -22.8377 -22.8377 -9.5790 -9.5790 -7.6162 -7.6162 -7.5435 -7.5435 5.6233 5.6233 5.6475 5.6475 8.0343 8.0343 9.4837 9.4837 9.6403 9.6403 k = 0.4409-0.1864 0.6124 ( 1674 PWs) bands (ev): -22.8368 -22.8368 -9.5813 -9.5813 -7.6151 -7.6151 -7.5514 -7.5514 5.5900 5.5900 5.6109 5.6109 8.1913 8.1913 9.5275 9.5275 9.6870 9.6870 k = 0.4455-0.1993 0.6124 ( 1674 PWs) bands (ev): -22.8360 -22.8360 -9.5835 -9.5835 -7.6140 -7.6140 -7.5589 -7.5589 5.5585 5.5585 5.5763 5.5763 8.3519 8.3519 9.5741 9.5741 9.7364 9.7364 k = 0.4500-0.2121 0.6124 ( 1662 PWs) bands (ev): -22.8351 -22.8351 -9.5856 -9.5856 -7.6129 -7.6129 -7.5660 -7.5660 5.5289 5.5289 5.5439 5.5439 8.5154 8.5154 9.6233 9.6233 9.7884 9.7884 k = 0.4545-0.2250 0.6124 ( 1668 PWs) bands (ev): -22.8344 -22.8344 -9.5876 -9.5876 -7.6119 -7.6119 -7.5727 -7.5727 5.5015 5.5015 5.5139 5.5139 8.6811 8.6811 9.6752 9.6752 9.8429 9.8429 k = 0.4591-0.2378 0.6124 ( 1668 PWs) bands (ev): -22.8337 -22.8337 -9.5894 -9.5894 -7.6109 -7.6109 -7.5788 -7.5788 5.4763 5.4763 5.4864 5.4864 8.8481 8.8481 9.7296 9.7296 9.8996 9.8996 k = 0.4636-0.2507 0.6124 ( 1668 PWs) bands (ev): -22.8330 -22.8330 -9.5911 -9.5911 -7.6100 -7.6100 -7.5844 -7.5844 5.4535 5.4535 5.4614 5.4614 9.0151 9.0151 9.7868 9.7868 9.9586 9.9586 k = 0.4682-0.2636 0.6124 ( 1674 PWs) bands (ev): -22.8324 -22.8324 -9.5926 -9.5926 -7.6092 -7.6092 -7.5894 -7.5894 5.4331 5.4331 5.4392 5.4392 9.1804 9.1804 9.8471 9.8471 10.0195 10.0195 k = 0.4727-0.2764 0.6124 ( 1674 PWs) bands (ev): -22.8319 -22.8319 -9.5940 -9.5940 -7.6084 -7.6084 -7.5938 -7.5938 5.4152 5.4152 5.4197 5.4197 9.3412 9.3412 9.9114 9.9114 10.0822 10.0822 k = 0.4773-0.2893 0.6124 ( 1674 PWs) bands (ev): -22.8315 -22.8315 -9.5952 -9.5952 -7.6078 -7.6078 -7.5975 -7.5975 5.4000 5.4000 5.4031 5.4031 9.4932 9.4932 9.9817 9.9817 10.1461 10.1461 k = 0.4818-0.3021 0.6124 ( 1680 PWs) bands (ev): -22.8311 -22.8311 -9.5961 -9.5961 -7.6072 -7.6072 -7.6007 -7.6007 5.3874 5.3874 5.3894 5.3894 9.6298 9.6298 10.0609 10.0609 10.2108 10.2108 k = 0.4864-0.3150 0.6124 ( 1686 PWs) bands (ev): -22.8308 -22.8308 -9.5969 -9.5969 -7.6068 -7.6068 -7.6031 -7.6031 5.3776 5.3776 5.3788 5.3788 9.7426 9.7426 10.1526 10.1526 10.2749 10.2749 k = 0.4909-0.3278 0.6124 ( 1686 PWs) bands (ev): -22.8306 -22.8306 -9.5974 -9.5974 -7.6065 -7.6065 -7.6048 -7.6048 5.3706 5.3706 5.3711 5.3711 9.8246 9.8246 10.2556 10.2556 10.3356 10.3356 k = 0.4955-0.3407 0.6124 ( 1686 PWs) bands (ev): -22.8305 -22.8305 -9.5978 -9.5978 -7.6063 -7.6063 -7.6059 -7.6059 5.3664 5.3664 5.3665 5.3665 9.8734 9.8734 10.3559 10.3559 10.3856 10.3856 k = 0.5000-0.3536 0.6124 ( 1686 PWs) bands (ev): -22.8305 -22.8305 -9.5979 -9.5979 -7.6063 -7.6063 -7.6063 -7.6063 5.3650 5.3650 5.3650 5.3650 9.8895 9.8895 10.4072 10.4072 10.4072 10.4072 k = 0.2500 0.3536 0.6124 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5223 -9.5223 -7.5094 -7.5094 -7.5094 -7.5094 6.3103 6.3103 6.4994 6.4994 6.4994 6.4994 9.7221 9.7221 9.8387 9.8387 k = 0.2422 0.3425 0.6124 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5223 -9.5223 -7.5168 -7.5168 -7.5019 -7.5019 6.3089 6.3089 6.4888 6.4888 6.5082 6.5082 9.7280 9.7280 9.8343 9.8343 k = 0.2344 0.3315 0.6124 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5222 -9.5222 -7.5239 -7.5239 -7.4942 -7.4942 6.3043 6.3043 6.4742 6.4742 6.5173 6.5173 9.7449 9.7449 9.8278 9.8280 k = 0.2266 0.3204 0.6124 ( 1664 PWs) bands (ev): -22.8609 -22.8609 -9.5222 -9.5222 -7.5308 -7.5308 -7.4863 -7.4863 6.2957 6.2957 6.4555 6.4555 6.5285 6.5285 9.7671 9.7671 9.8220 9.8220 k = 0.2188 0.3094 0.6124 ( 1672 PWs) bands (ev): -22.8610 -22.8610 -9.5221 -9.5221 -7.5375 -7.5375 -7.4783 -7.4783 6.2812 6.2812 6.4346 6.4346 6.5422 6.5422 9.7749 9.7750 9.8254 9.8254 k = 0.2109 0.2983 0.6124 ( 1674 PWs) bands (ev): -22.8611 -22.8611 -9.5220 -9.5220 -7.5440 -7.5440 -7.4702 -7.4702 6.2583 6.2583 6.4150 6.4150 6.5584 6.5584 9.7618 9.7618 9.8287 9.8287 k = 0.2031 0.2873 0.6124 ( 1666 PWs) bands (ev): -22.8611 -22.8611 -9.5219 -9.5219 -7.5501 -7.5501 -7.4620 -7.4620 6.2248 6.2248 6.3999 6.3999 6.5770 6.5770 9.7402 9.7402 9.8281 9.8281 k = 0.1953 0.2762 0.6124 ( 1662 PWs) bands (ev): -22.8612 -22.8612 -9.5218 -9.5218 -7.5560 -7.5560 -7.4538 -7.4538 6.1808 6.1808 6.3906 6.3906 6.5979 6.5979 9.7143 9.7143 9.8259 9.8259 k = 0.1875 0.2652 0.6124 ( 1666 PWs) bands (ev): -22.8613 -22.8613 -9.5216 -9.5216 -7.5616 -7.5616 -7.4455 -7.4455 6.1282 6.1282 6.3863 6.3863 6.6206 6.6206 9.6855 9.6855 9.8229 9.8229 k = 0.1797 0.2541 0.6124 ( 1666 PWs) bands (ev): -22.8614 -22.8614 -9.5215 -9.5215 -7.5669 -7.5669 -7.4373 -7.4373 6.0694 6.0694 6.3858 6.3858 6.6450 6.6450 9.6547 9.6547 9.8194 9.8194 k = 0.1719 0.2431 0.6124 ( 1666 PWs) bands (ev): -22.8616 -22.8616 -9.5213 -9.5213 -7.5719 -7.5719 -7.4291 -7.4291 6.0062 6.0062 6.3882 6.3882 6.6709 6.6709 9.6224 9.6224 9.8155 9.8155 k = 0.1641 0.2320 0.6124 ( 1658 PWs) bands (ev): -22.8617 -22.8617 -9.5211 -9.5211 -7.5767 -7.5767 -7.4209 -7.4209 5.9402 5.9402 6.3930 6.3930 6.6981 6.6981 9.5892 9.5892 9.8112 9.8112 k = 0.1562 0.2210 0.6124 ( 1658 PWs) bands (ev): -22.8618 -22.8618 -9.5209 -9.5209 -7.5811 -7.5811 -7.4129 -7.4129 5.8725 5.8725 6.3997 6.3997 6.7263 6.7263 9.5556 9.5556 9.8067 9.8067 k = 0.1484 0.2099 0.6124 ( 1666 PWs) bands (ev): -22.8619 -22.8619 -9.5207 -9.5207 -7.5853 -7.5853 -7.4050 -7.4050 5.8042 5.8042 6.4081 6.4081 6.7554 6.7554 9.5220 9.5220 9.8020 9.8020 k = 0.1406 0.1989 0.6124 ( 1662 PWs) bands (ev): -22.8621 -22.8621 -9.5205 -9.5205 -7.5891 -7.5891 -7.3972 -7.3972 5.7361 5.7361 6.4180 6.4180 6.7851 6.7851 9.4886 9.4886 9.7971 9.7971 k = 0.1328 0.1878 0.6124 ( 1658 PWs) bands (ev): -22.8622 -22.8622 -9.5203 -9.5203 -7.5927 -7.5927 -7.3896 -7.3896 5.6688 5.6688 6.4291 6.4291 6.8152 6.8152 9.4559 9.4559 9.7921 9.7921 k = 0.1250 0.1768 0.6124 ( 1656 PWs) bands (ev): -22.8624 -22.8624 -9.5201 -9.5201 -7.5961 -7.5961 -7.3823 -7.3823 5.6029 5.6029 6.4412 6.4412 6.8454 6.8454 9.4240 9.4240 9.7871 9.7871 k = 0.1172 0.1657 0.6124 ( 1662 PWs) bands (ev): -22.8625 -22.8625 -9.5200 -9.5200 -7.5991 -7.5991 -7.3752 -7.3752 5.5390 5.5390 6.4541 6.4541 6.8757 6.8757 9.3932 9.3932 9.7822 9.7822 k = 0.1094 0.1547 0.6124 ( 1662 PWs) bands (ev): -22.8627 -22.8627 -9.5198 -9.5198 -7.6019 -7.6019 -7.3684 -7.3684 5.4775 5.4775 6.4678 6.4678 6.9057 6.9057 9.3637 9.3637 9.7772 9.7772 k = 0.1016 0.1436 0.6124 ( 1666 PWs) bands (ev): -22.8628 -22.8628 -9.5196 -9.5196 -7.6044 -7.6044 -7.3620 -7.3620 5.4187 5.4187 6.4818 6.4818 6.9351 6.9351 9.3357 9.3357 9.7724 9.7724 k = 0.0938 0.1326 0.6124 ( 1668 PWs) bands (ev): -22.8630 -22.8630 -9.5195 -9.5195 -7.6067 -7.6067 -7.3558 -7.3558 5.3632 5.3632 6.4961 6.4961 6.9638 6.9638 9.3093 9.3093 9.7678 9.7678 k = 0.0859 0.1215 0.6124 ( 1672 PWs) bands (ev): -22.8631 -22.8631 -9.5193 -9.5193 -7.6088 -7.6088 -7.3501 -7.3501 5.3111 5.3111 6.5104 6.5104 6.9915 6.9915 9.2846 9.2846 9.7633 9.7633 k = 0.0781 0.1105 0.6124 ( 1662 PWs) bands (ev): -22.8632 -22.8632 -9.5192 -9.5192 -7.6106 -7.6106 -7.3447 -7.3447 5.2627 5.2627 6.5245 6.5245 7.0179 7.0179 9.2618 9.2618 9.7591 9.7591 k = 0.0703 0.0994 0.6124 ( 1662 PWs) bands (ev): -22.8633 -22.8633 -9.5190 -9.5190 -7.6123 -7.6123 -7.3398 -7.3398 5.2182 5.2182 6.5381 6.5381 7.0427 7.0427 9.2409 9.2409 9.7551 9.7551 k = 0.0625 0.0884 0.6124 ( 1666 PWs) bands (ev): -22.8634 -22.8634 -9.5189 -9.5189 -7.6137 -7.6137 -7.3353 -7.3353 5.1780 5.1780 6.5511 6.5511 7.0658 7.0658 9.2221 9.2221 9.7515 9.7515 k = 0.0547 0.0773 0.6124 ( 1670 PWs) bands (ev): -22.8635 -22.8635 -9.5188 -9.5188 -7.6149 -7.6149 -7.3313 -7.3313 5.1420 5.1420 6.5632 6.5632 7.0868 7.0868 9.2053 9.2053 9.7482 9.7482 k = 0.0469 0.0663 0.6124 ( 1670 PWs) bands (ev): -22.8636 -22.8636 -9.5187 -9.5187 -7.6160 -7.6160 -7.3278 -7.3278 5.1106 5.1106 6.5742 6.5742 7.1056 7.1056 9.1907 9.1907 9.7453 9.7453 k = 0.0391 0.0552 0.6124 ( 1670 PWs) bands (ev): -22.8637 -22.8637 -9.5186 -9.5186 -7.6169 -7.6169 -7.3248 -7.3248 5.0838 5.0838 6.5838 6.5838 7.1218 7.1218 9.1782 9.1782 9.7428 9.7428 k = 0.0312 0.0442 0.6124 ( 1674 PWs) bands (ev): -22.8638 -22.8638 -9.5186 -9.5186 -7.6176 -7.6176 -7.3223 -7.3223 5.0617 5.0617 6.5920 6.5920 7.1354 7.1354 9.1680 9.1680 9.7408 9.7408 k = 0.0234 0.0331 0.6124 ( 1670 PWs) bands (ev): -22.8638 -22.8638 -9.5185 -9.5185 -7.6181 -7.6181 -7.3204 -7.3204 5.0444 5.0444 6.5986 6.5986 7.1462 7.1462 9.1600 9.1600 9.7391 9.7391 k = 0.0156 0.0221 0.6124 ( 1668 PWs) bands (ev): -22.8638 -22.8638 -9.5185 -9.5185 -7.6185 -7.6185 -7.3190 -7.3190 5.0320 5.0320 6.6033 6.6033 7.1540 7.1540 9.1542 9.1542 9.7379 9.7379 k = 0.0078 0.0110 0.6124 ( 1674 PWs) bands (ev): -22.8639 -22.8639 -9.5185 -9.5185 -7.6187 -7.6187 -7.3181 -7.3181 5.0246 5.0246 6.6062 6.6062 7.1587 7.1587 9.1508 9.1508 9.7372 9.7372 k = 0.0000 0.0000 0.6124 ( 1674 PWs) bands (ev): -22.8639 -22.8639 -9.5185 -9.5185 -7.6188 -7.6188 -7.3178 -7.3178 5.0221 5.0221 6.6072 6.6072 7.1603 7.1603 9.1497 9.1497 9.7370 9.7370 Writing output data file Ba.save init_run : 0.09s CPU 0.19s WALL ( 1 calls) electrons : 26.62s CPU 27.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 26.62s CPU 27.41s 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 : 0.01s CPU 0.01s WALL ( 301 calls) cegterg : 24.99s CPU 25.56s WALL ( 383 calls) Called by sum_band: Called by *egterg: h_psi : 11.74s CPU 12.30s WALL ( 6431 calls) s_psi : 0.37s CPU 0.34s WALL ( 6431 calls) g_psi : 0.07s CPU 0.04s WALL ( 5747 calls) cdiaghg : 11.61s CPU 11.96s WALL ( 6048 calls) cegterg:over : 0.75s CPU 0.74s WALL ( 5747 calls) cegterg:upda : 0.65s CPU 0.64s WALL ( 5747 calls) cegterg:last : 0.41s CPU 0.35s WALL ( 1221 calls) cdiaghg:chol : 0.70s CPU 0.66s WALL ( 6048 calls) cdiaghg:inve : 0.15s CPU 0.14s WALL ( 6048 calls) cdiaghg:para : 0.99s CPU 0.89s WALL ( 12096 calls) Called by h_psi: h_psi:vloc : 11.00s CPU 11.47s WALL ( 6431 calls) h_psi:vnl : 0.70s CPU 0.81s WALL ( 6431 calls) add_vuspsi : 0.35s CPU 0.41s WALL ( 6431 calls) General routines calbec : 0.33s CPU 0.38s WALL ( 6431 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 10.34s CPU 10.72s WALL ( 254120 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.06s WALL ( 602 calls) Parallel routines fft_scatter : 5.29s CPU 5.41s WALL ( 254143 calls) PWSCF : 31.36s CPU 41.13s WALL This run was terminated on: 13:59:58 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=