Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:13:29 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./LiZnP.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 46 46 13 1272 1272 189 Max 47 47 14 1277 1277 192 Sum 1675 1675 475 45863 45863 6855 bravais-lattice index = 14 lattice parameter (alat) = 7.7221 a.u. unit-cell volume = 325.6076 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.722120 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0090909 -0.0052486 0.0074227), wk = 0.0027322 k( 3) = ( 0.0181818 -0.0104973 0.0148454), wk = 0.0027322 k( 4) = ( 0.0272727 -0.0157459 0.0222681), wk = 0.0027322 k( 5) = ( 0.0363636 -0.0209946 0.0296908), wk = 0.0027322 k( 6) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0027322 k( 7) = ( 0.0545455 -0.0314918 0.0445362), wk = 0.0027322 k( 8) = ( 0.0636364 -0.0367405 0.0519589), wk = 0.0027322 k( 9) = ( 0.0727273 -0.0419891 0.0593816), wk = 0.0027322 k( 10) = ( 0.0818182 -0.0472377 0.0668043), wk = 0.0027322 k( 11) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0027322 k( 12) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0027322 k( 13) = ( 0.1090909 -0.0629837 0.0890724), wk = 0.0027322 k( 14) = ( 0.1181818 -0.0682323 0.0964951), wk = 0.0027322 k( 15) = ( 0.1272727 -0.0734809 0.1039177), wk = 0.0027322 k( 16) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0027322 k( 17) = ( 0.1454545 -0.0839782 0.1187631), wk = 0.0027322 k( 18) = ( 0.1545455 -0.0892269 0.1261858), wk = 0.0027322 k( 19) = ( 0.1636364 -0.0944755 0.1336085), wk = 0.0027322 k( 20) = ( 0.1727273 -0.0997241 0.1410312), wk = 0.0027322 k( 21) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0027322 k( 22) = ( 0.1909091 -0.1102214 0.1558766), wk = 0.0027322 k( 23) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0027322 k( 24) = ( 0.2090909 -0.1207187 0.1707220), wk = 0.0027322 k( 25) = ( 0.2181818 -0.1259673 0.1781447), wk = 0.0027322 k( 26) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0027322 k( 27) = ( 0.2363636 -0.1364646 0.1929901), wk = 0.0027322 k( 28) = ( 0.2454545 -0.1417133 0.2004128), wk = 0.0027322 k( 29) = ( 0.2545455 -0.1469619 0.2078355), wk = 0.0027322 k( 30) = ( 0.2636364 -0.1522105 0.2152582), wk = 0.0027322 k( 31) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0027322 k( 32) = ( 0.2818182 -0.1627078 0.2301036), wk = 0.0027322 k( 33) = ( 0.2909091 -0.1679564 0.2375263), wk = 0.0027322 k( 34) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0027322 k( 35) = ( 0.3090909 -0.1784537 0.2523717), wk = 0.0027322 k( 36) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0027322 k( 37) = ( 0.3272727 -0.1889510 0.2672171), wk = 0.0027322 k( 38) = ( 0.3363636 -0.1941996 0.2746398), wk = 0.0027322 k( 39) = ( 0.3454546 -0.1994483 0.2820625), wk = 0.0027322 k( 40) = ( 0.3545454 -0.2046969 0.2894851), wk = 0.0027322 k( 41) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0027322 k( 42) = ( 0.3727273 -0.2151942 0.3043305), wk = 0.0027322 k( 43) = ( 0.3818182 -0.2204428 0.3117532), wk = 0.0027322 k( 44) = ( 0.3909091 -0.2256915 0.3191759), wk = 0.0027322 k( 45) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0027322 k( 46) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0027322 k( 47) = ( 0.4181818 -0.2414374 0.3414440), wk = 0.0027322 k( 48) = ( 0.4272727 -0.2466860 0.3488667), wk = 0.0027322 k( 49) = ( 0.4363636 -0.2519347 0.3562894), wk = 0.0027322 k( 50) = ( 0.4454546 -0.2571833 0.3637121), wk = 0.0027322 k( 51) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0027322 k( 52) = ( 0.4636364 -0.2676806 0.3785575), wk = 0.0027322 k( 53) = ( 0.4727273 -0.2729292 0.3859802), wk = 0.0027322 k( 54) = ( 0.4818182 -0.2781779 0.3934029), wk = 0.0027322 k( 55) = ( 0.4909091 -0.2834265 0.4008256), wk = 0.0027322 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 k( 58) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027322 k( 59) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027322 k( 60) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027322 k( 61) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027322 k( 62) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027322 k( 63) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027322 k( 64) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027322 k( 65) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027322 k( 66) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027322 k( 67) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027322 k( 68) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027322 k( 69) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027322 k( 70) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027322 k( 71) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027322 k( 72) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027322 k( 73) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027322 k( 74) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027322 k( 75) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027322 k( 76) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027322 k( 77) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027322 k( 78) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027322 k( 79) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027322 k( 80) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027322 k( 81) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027322 k( 82) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027322 k( 83) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027322 k( 84) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027322 k( 85) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 87) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027322 k( 88) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027322 k( 89) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027322 k( 90) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027322 k( 91) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027322 k( 92) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027322 k( 93) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027322 k( 94) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027322 k( 95) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027322 k( 96) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027322 k( 97) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027322 k( 98) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027322 k( 99) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027322 k( 100) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027322 k( 101) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027322 k( 102) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027322 k( 103) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027322 k( 104) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027322 k( 105) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027322 k( 106) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 108) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027322 k( 109) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027322 k( 110) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027322 k( 111) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027322 k( 112) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027322 k( 113) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027322 k( 114) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027322 k( 115) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027322 k( 116) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027322 k( 117) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027322 k( 118) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027322 k( 119) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027322 k( 120) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027322 k( 121) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027322 k( 122) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027322 k( 123) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027322 k( 124) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027322 k( 125) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027322 k( 126) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027322 k( 127) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027322 k( 128) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027322 k( 129) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027322 k( 130) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027322 k( 131) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027322 k( 132) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027322 k( 133) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027322 k( 134) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027322 k( 135) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027322 k( 136) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027322 k( 137) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027322 k( 138) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027322 k( 139) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027322 k( 140) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027322 k( 141) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027322 k( 142) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027322 k( 143) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027322 k( 144) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027322 k( 145) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027322 k( 146) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027322 k( 147) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027322 k( 148) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027322 k( 149) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027322 k( 150) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027322 k( 151) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027322 k( 152) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027322 k( 153) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027322 k( 154) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027322 k( 155) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027322 k( 156) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027322 k( 157) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027322 k( 158) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027322 k( 159) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027322 k( 160) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027322 k( 161) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027322 k( 162) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027322 k( 163) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027322 k( 164) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 167) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027322 k( 168) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027322 k( 169) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027322 k( 170) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027322 k( 171) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027322 k( 172) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027322 k( 173) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027322 k( 174) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027322 k( 175) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027322 k( 176) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027322 k( 177) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027322 k( 178) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027322 k( 179) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027322 k( 180) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027322 k( 181) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027322 k( 182) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027322 k( 183) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027322 k( 184) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027322 k( 185) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027322 k( 186) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027322 k( 187) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027322 k( 188) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027322 k( 189) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027322 k( 190) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027322 k( 191) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027322 k( 192) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027322 k( 193) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027322 k( 194) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027322 k( 195) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027322 k( 196) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027322 k( 197) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027322 k( 198) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027322 k( 199) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027322 k( 200) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027322 k( 201) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027322 k( 202) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027322 k( 203) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027322 k( 204) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027322 k( 205) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027322 k( 206) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027322 k( 207) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027322 k( 208) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027322 k( 209) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027322 k( 210) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027322 k( 211) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027322 k( 212) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027322 k( 213) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027322 k( 214) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 215) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 216) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027322 k( 217) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027322 k( 218) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027322 k( 219) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027322 k( 220) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027322 k( 221) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027322 k( 222) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027322 k( 223) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027322 k( 224) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027322 k( 225) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027322 k( 226) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027322 k( 227) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027322 k( 228) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027322 k( 229) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027322 k( 230) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027322 k( 231) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027322 k( 232) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027322 k( 233) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027322 k( 234) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027322 k( 235) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027322 k( 236) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027322 k( 237) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027322 k( 238) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027322 k( 239) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027322 k( 240) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027322 k( 241) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027322 k( 242) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027322 k( 243) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027322 k( 244) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027322 k( 245) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027322 k( 246) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027322 k( 247) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027322 k( 248) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027322 k( 249) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 250) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 251) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027322 k( 252) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027322 k( 253) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027322 k( 254) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027322 k( 255) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027322 k( 256) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027322 k( 257) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027322 k( 258) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027322 k( 259) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027322 k( 260) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027322 k( 261) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027322 k( 262) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027322 k( 263) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027322 k( 264) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027322 k( 265) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027322 k( 266) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027322 k( 267) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027322 k( 268) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027322 k( 269) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027322 k( 270) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 271) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 272) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027322 k( 273) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027322 k( 274) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027322 k( 275) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027322 k( 276) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027322 k( 277) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027322 k( 278) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027322 k( 279) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027322 k( 280) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027322 k( 281) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027322 k( 282) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027322 k( 283) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027322 k( 284) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027322 k( 285) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027322 k( 286) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027322 k( 287) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027322 k( 288) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027322 k( 289) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027322 k( 290) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027322 k( 291) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027322 k( 292) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027322 k( 293) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027322 k( 294) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027322 k( 295) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027322 k( 296) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027322 k( 297) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027322 k( 298) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027322 k( 299) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027322 k( 300) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027322 k( 301) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027322 k( 302) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027322 k( 303) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027322 k( 304) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027322 k( 305) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027322 k( 306) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027322 k( 307) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027322 k( 308) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027322 k( 309) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027322 k( 310) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 311) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 312) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027322 k( 313) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027322 k( 314) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027322 k( 315) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027322 k( 316) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027322 k( 317) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027322 k( 318) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027322 k( 319) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027322 k( 320) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027322 k( 321) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027322 k( 322) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027322 k( 323) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027322 k( 324) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027322 k( 325) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027322 k( 326) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027322 k( 327) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027322 k( 328) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027322 k( 329) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027322 k( 330) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027322 k( 331) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027322 k( 332) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027322 k( 333) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027322 k( 334) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027322 k( 335) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027322 k( 336) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027322 k( 337) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027322 k( 338) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027322 k( 339) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027322 k( 340) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027322 k( 341) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027322 k( 342) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027322 k( 343) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027322 k( 344) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027322 k( 345) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 346) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 347) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027322 k( 348) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027322 k( 349) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027322 k( 350) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027322 k( 351) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027322 k( 352) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027322 k( 353) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027322 k( 354) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027322 k( 355) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027322 k( 356) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027322 k( 357) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027322 k( 358) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027322 k( 359) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027322 k( 360) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027322 k( 361) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027322 k( 362) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027322 k( 363) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027322 k( 364) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027322 k( 365) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027322 k( 366) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0090909 -0.0000000 0.0090909), wk = 0.0027322 k( 3) = ( 0.0181818 -0.0000000 0.0181818), wk = 0.0027322 k( 4) = ( 0.0272727 -0.0000000 0.0272727), wk = 0.0027322 k( 5) = ( 0.0363636 -0.0000000 0.0363636), wk = 0.0027322 k( 6) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0027322 k( 7) = ( 0.0545455 -0.0000000 0.0545455), wk = 0.0027322 k( 8) = ( 0.0636364 -0.0000000 0.0636364), wk = 0.0027322 k( 9) = ( 0.0727273 -0.0000000 0.0727273), wk = 0.0027322 k( 10) = ( 0.0818182 -0.0000000 0.0818182), wk = 0.0027322 k( 11) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0027322 k( 12) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0027322 k( 13) = ( 0.1090909 -0.0000000 0.1090909), wk = 0.0027322 k( 14) = ( 0.1181818 -0.0000000 0.1181818), wk = 0.0027322 k( 15) = ( 0.1272727 -0.0000000 0.1272727), wk = 0.0027322 k( 16) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0027322 k( 17) = ( 0.1454545 -0.0000000 0.1454545), wk = 0.0027322 k( 18) = ( 0.1545455 -0.0000000 0.1545455), wk = 0.0027322 k( 19) = ( 0.1636364 -0.0000000 0.1636364), wk = 0.0027322 k( 20) = ( 0.1727273 -0.0000000 0.1727273), wk = 0.0027322 k( 21) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0027322 k( 22) = ( 0.1909091 -0.0000000 0.1909091), wk = 0.0027322 k( 23) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0027322 k( 24) = ( 0.2090909 -0.0000000 0.2090909), wk = 0.0027322 k( 25) = ( 0.2181818 -0.0000000 0.2181818), wk = 0.0027322 k( 26) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0027322 k( 27) = ( 0.2363636 -0.0000000 0.2363636), wk = 0.0027322 k( 28) = ( 0.2454545 -0.0000000 0.2454546), wk = 0.0027322 k( 29) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0027322 k( 30) = ( 0.2636364 -0.0000000 0.2636364), wk = 0.0027322 k( 31) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0027322 k( 32) = ( 0.2818182 -0.0000000 0.2818182), wk = 0.0027322 k( 33) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0027322 k( 34) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0027322 k( 35) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0027322 k( 36) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0027322 k( 37) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0027322 k( 38) = ( 0.3363636 -0.0000000 0.3363636), wk = 0.0027322 k( 39) = ( 0.3454546 -0.0000000 0.3454546), wk = 0.0027322 k( 40) = ( 0.3545454 -0.0000000 0.3545454), wk = 0.0027322 k( 41) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0027322 k( 42) = ( 0.3727273 -0.0000000 0.3727273), wk = 0.0027322 k( 43) = ( 0.3818182 -0.0000000 0.3818182), wk = 0.0027322 k( 44) = ( 0.3909091 -0.0000000 0.3909091), wk = 0.0027322 k( 45) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0027322 k( 46) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0027322 k( 47) = ( 0.4181818 -0.0000000 0.4181818), wk = 0.0027322 k( 48) = ( 0.4272727 -0.0000000 0.4272727), wk = 0.0027322 k( 49) = ( 0.4363636 -0.0000000 0.4363636), wk = 0.0027322 k( 50) = ( 0.4454546 -0.0000000 0.4454546), wk = 0.0027322 k( 51) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0027322 k( 52) = ( 0.4636364 -0.0000000 0.4636364), wk = 0.0027322 k( 53) = ( 0.4727273 -0.0000000 0.4727273), wk = 0.0027322 k( 54) = ( 0.4818182 -0.0000000 0.4818182), wk = 0.0027322 k( 55) = ( 0.4909091 -0.0000000 0.4909091), wk = 0.0027322 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 58) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027322 k( 59) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027322 k( 60) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027322 k( 61) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027322 k( 62) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027322 k( 63) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027322 k( 64) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027322 k( 65) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027322 k( 66) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027322 k( 67) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027322 k( 68) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027322 k( 69) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027322 k( 70) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027322 k( 71) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027322 k( 72) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027322 k( 73) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027322 k( 74) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027322 k( 75) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027322 k( 76) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027322 k( 77) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027322 k( 78) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027322 k( 79) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027322 k( 80) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027322 k( 81) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027322 k( 82) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027322 k( 83) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027322 k( 84) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027322 k( 85) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 87) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027322 k( 88) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027322 k( 89) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027322 k( 90) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027322 k( 91) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027322 k( 92) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027322 k( 93) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027322 k( 94) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027322 k( 95) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027322 k( 96) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027322 k( 97) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027322 k( 98) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027322 k( 99) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027322 k( 100) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027322 k( 101) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027322 k( 102) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027322 k( 103) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027322 k( 104) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027322 k( 105) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027322 k( 106) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 108) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027322 k( 109) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027322 k( 110) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027322 k( 111) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027322 k( 112) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027322 k( 113) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027322 k( 114) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027322 k( 115) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027322 k( 116) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027322 k( 117) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027322 k( 118) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027322 k( 119) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027322 k( 120) = ( 0.2909483 0.2909483 0.5818966), wk = 0.0027322 k( 121) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027322 k( 122) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027322 k( 123) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027322 k( 124) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027322 k( 125) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027322 k( 126) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027322 k( 127) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027322 k( 128) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027322 k( 129) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027322 k( 130) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027322 k( 131) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027322 k( 132) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027322 k( 133) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027322 k( 134) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027322 k( 135) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027322 k( 136) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027322 k( 137) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027322 k( 138) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027322 k( 139) = ( 0.1681034 0.1681035 0.3362069), wk = 0.0027322 k( 140) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027322 k( 141) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027322 k( 142) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027322 k( 143) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027322 k( 144) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027322 k( 145) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027322 k( 146) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027322 k( 147) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027322 k( 148) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027322 k( 149) = ( 0.1034483 0.1034483 0.2068966), wk = 0.0027322 k( 150) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027322 k( 151) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027322 k( 152) = ( 0.0840517 0.0840517 0.1681035), wk = 0.0027322 k( 153) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027322 k( 154) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027322 k( 155) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027322 k( 156) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027322 k( 157) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027322 k( 158) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027322 k( 159) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027322 k( 160) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027322 k( 161) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027322 k( 162) = ( 0.0193965 0.0193966 0.0387931), wk = 0.0027322 k( 163) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027322 k( 164) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 167) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027322 k( 168) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027322 k( 169) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027322 k( 170) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027322 k( 171) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027322 k( 172) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027322 k( 173) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027322 k( 174) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027322 k( 175) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027322 k( 176) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027322 k( 177) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027322 k( 178) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027322 k( 179) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027322 k( 180) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027322 k( 181) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027322 k( 182) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027322 k( 183) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027322 k( 184) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027322 k( 185) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027322 k( 186) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027322 k( 187) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027322 k( 188) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027322 k( 189) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027322 k( 190) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027322 k( 191) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027322 k( 192) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027322 k( 193) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027322 k( 194) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027322 k( 195) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027322 k( 196) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027322 k( 197) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027322 k( 198) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027322 k( 199) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027322 k( 200) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027322 k( 201) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027322 k( 202) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027322 k( 203) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027322 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027322 k( 205) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027322 k( 206) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027322 k( 207) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027322 k( 208) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027322 k( 209) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027322 k( 210) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027322 k( 211) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027322 k( 212) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027322 k( 213) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027322 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 216) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027322 k( 217) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027322 k( 218) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027322 k( 219) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027322 k( 220) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027322 k( 221) = ( 0.5220588 0.4558824 0.5220588), wk = 0.0027322 k( 222) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027322 k( 223) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027322 k( 224) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027322 k( 225) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027322 k( 226) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027322 k( 227) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027322 k( 228) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027322 k( 229) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027322 k( 230) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027322 k( 231) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027322 k( 232) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027322 k( 233) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027322 k( 234) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027322 k( 235) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027322 k( 236) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027322 k( 237) = ( 0.5808823 0.3382353 0.5808824), wk = 0.0027322 k( 238) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027322 k( 239) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027322 k( 240) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027322 k( 241) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027322 k( 242) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027322 k( 243) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027322 k( 244) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027322 k( 245) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027322 k( 246) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027322 k( 247) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027322 k( 248) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027322 k( 249) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 250) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 251) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027322 k( 252) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027322 k( 253) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027322 k( 254) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027322 k( 255) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027322 k( 256) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027322 k( 257) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027322 k( 258) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027322 k( 259) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027322 k( 260) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027322 k( 261) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027322 k( 262) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027322 k( 263) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027322 k( 264) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027322 k( 265) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027322 k( 266) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027322 k( 267) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027322 k( 268) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027322 k( 269) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027322 k( 270) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 271) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 272) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027322 k( 273) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027322 k( 274) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027322 k( 275) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027322 k( 276) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027322 k( 277) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027322 k( 278) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027322 k( 279) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027322 k( 280) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027322 k( 281) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027322 k( 282) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027322 k( 283) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027322 k( 284) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027322 k( 285) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027322 k( 286) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027322 k( 287) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027322 k( 288) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027322 k( 289) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027322 k( 290) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027322 k( 291) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027322 k( 292) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027322 k( 293) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027322 k( 294) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027322 k( 295) = ( 0.5000000 0.4038462 0.5961539), wk = 0.0027322 k( 296) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027322 k( 297) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027322 k( 298) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027322 k( 299) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027322 k( 300) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027322 k( 301) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027322 k( 302) = ( 0.5000000 0.4487180 0.5512821), wk = 0.0027322 k( 303) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027322 k( 304) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027322 k( 305) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027322 k( 306) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027322 k( 307) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027322 k( 308) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027322 k( 309) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027322 k( 310) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 311) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 312) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027322 k( 313) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027322 k( 314) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027322 k( 315) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027322 k( 316) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027322 k( 317) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027322 k( 318) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027322 k( 319) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027322 k( 320) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027322 k( 321) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027322 k( 322) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027322 k( 323) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027322 k( 324) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027322 k( 325) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027322 k( 326) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027322 k( 327) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027322 k( 328) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027322 k( 329) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027322 k( 330) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027322 k( 331) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027322 k( 332) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027322 k( 333) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027322 k( 334) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027322 k( 335) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027322 k( 336) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027322 k( 337) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027322 k( 338) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027322 k( 339) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027322 k( 340) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027322 k( 341) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027322 k( 342) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027322 k( 343) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027322 k( 344) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027322 k( 345) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 346) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 347) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027322 k( 348) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027322 k( 349) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027322 k( 350) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027322 k( 351) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027322 k( 352) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027322 k( 353) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027322 k( 354) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027322 k( 355) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027322 k( 356) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027322 k( 357) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027322 k( 358) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027322 k( 359) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027322 k( 360) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027322 k( 361) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027322 k( 362) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027322 k( 363) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027322 k( 364) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027322 k( 365) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027322 k( 366) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 Dense grid: 45863 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 318, 28) NL pseudopotentials 0.20 Mb ( 159, 82) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 318, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.07 Mb ( 82, 2, 28) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./LiZnP.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.6 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.5 secs Computing kpt #: 8 total cpu time spent up to now is 4.8 secs Computing kpt #: 9 total cpu time spent up to now is 5.2 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.4 secs Computing kpt #: 14 total cpu time spent up to now is 6.8 secs Computing kpt #: 15 total cpu time spent up to now is 7.1 secs Computing kpt #: 16 total cpu time spent up to now is 7.5 secs Computing kpt #: 17 total cpu time spent up to now is 7.8 secs Computing kpt #: 18 total cpu time spent up to now is 8.2 secs Computing kpt #: 19 total cpu time spent up to now is 8.5 secs Computing kpt #: 20 total cpu time spent up to now is 8.9 secs Computing kpt #: 21 total cpu time spent up to now is 9.2 secs Computing kpt #: 22 total cpu time spent up to now is 9.6 secs Computing kpt #: 23 total cpu time spent up to now is 9.9 secs Computing kpt #: 24 total cpu time spent up to now is 10.2 secs Computing kpt #: 25 total cpu time spent up to now is 10.6 secs Computing kpt #: 26 total cpu time spent up to now is 10.8 secs Computing kpt #: 27 total cpu time spent up to now is 11.2 secs Computing kpt #: 28 total cpu time spent up to now is 11.5 secs Computing kpt #: 29 total cpu time spent up to now is 11.8 secs Computing kpt #: 30 total cpu time spent up to now is 12.2 secs 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total cpu time spent up to now is 68.7 secs Computing kpt #: 217 total cpu time spent up to now is 69.0 secs Computing kpt #: 218 total cpu time spent up to now is 69.3 secs Computing kpt #: 219 total cpu time spent up to now is 69.5 secs Computing kpt #: 220 total cpu time spent up to now is 69.8 secs Computing kpt #: 221 total cpu time spent up to now is 70.1 secs Computing kpt #: 222 total cpu time spent up to now is 70.3 secs Computing kpt #: 223 total cpu time spent up to now is 70.6 secs Computing kpt #: 224 total cpu time spent up to now is 70.9 secs Computing kpt #: 225 total cpu time spent up to now is 71.2 secs Computing kpt #: 226 total cpu time spent up to now is 71.4 secs Computing kpt #: 227 total cpu time spent up to now is 71.7 secs Computing kpt #: 228 total cpu time spent up to now is 72.0 secs Computing kpt #: 229 total cpu time spent up to now is 72.3 secs Computing kpt #: 230 total cpu time spent up to now is 72.6 secs Computing kpt #: 231 total cpu time spent up 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to now is 87.4 secs Computing kpt #: 278 total cpu time spent up to now is 87.7 secs Computing kpt #: 279 total cpu time spent up to now is 88.0 secs Computing kpt #: 280 total cpu time spent up to now is 88.3 secs Computing kpt #: 281 total cpu time spent up to now is 88.6 secs Computing kpt #: 282 total cpu time spent up to now is 88.9 secs Computing kpt #: 283 total cpu time spent up to now is 89.3 secs Computing kpt #: 284 total cpu time spent up to now is 89.6 secs Computing kpt #: 285 total cpu time spent up to now is 89.8 secs Computing kpt #: 286 total cpu time spent up to now is 90.1 secs Computing kpt #: 287 total cpu time spent up to now is 90.4 secs Computing kpt #: 288 total cpu time spent up to now is 90.7 secs Computing kpt #: 289 total cpu time spent up to now is 91.0 secs Computing kpt #: 290 total cpu time spent up to now is 91.3 secs Computing kpt #: 291 total cpu time spent up to now is 91.6 secs Computing kpt #: 292 total cpu time spent up to now is 91.9 secs Computing kpt #: 293 total cpu time spent up to now is 92.2 secs Computing kpt #: 294 total cpu time spent up to now is 92.5 secs Computing kpt #: 295 total cpu time spent up to now is 92.8 secs Computing kpt #: 296 total cpu time spent up to now is 93.1 secs Computing kpt #: 297 total cpu time spent up to now is 93.4 secs Computing kpt #: 298 total cpu time spent up to now is 93.7 secs Computing kpt #: 299 total cpu time spent up to now is 93.9 secs Computing kpt #: 300 total cpu time spent up to now is 94.5 secs Computing kpt #: 301 total cpu time spent up to now is 94.8 secs Computing kpt #: 302 total cpu time spent up to now is 95.1 secs Computing kpt #: 303 total cpu time spent up to now is 95.4 secs Computing kpt #: 304 total cpu time spent up to now is 95.6 secs Computing kpt #: 305 total cpu time spent up to now is 95.9 secs Computing kpt #: 306 total cpu time spent up to now is 96.1 secs Computing kpt #: 307 total cpu time spent up to now is 96.4 secs Computing kpt #: 308 total cpu time spent up to now is 96.7 secs Computing kpt #: 309 total cpu time spent up to now is 97.0 secs Computing kpt #: 310 total cpu time spent up to now is 97.3 secs Computing kpt #: 311 total cpu time spent up to now is 97.6 secs Computing kpt #: 312 total cpu time spent up to now is 97.8 secs Computing kpt #: 313 total cpu time spent up to now is 98.1 secs Computing kpt #: 314 total cpu time spent up to now is 98.4 secs Computing kpt #: 315 total cpu time spent up to now is 98.6 secs Computing kpt #: 316 total cpu time spent up to now is 98.9 secs Computing kpt #: 317 total cpu time spent up to now is 99.2 secs Computing kpt #: 318 total cpu time spent up to now is 99.4 secs Computing kpt #: 319 total cpu time spent up to now is 99.7 secs Computing kpt #: 320 total cpu time spent up to now is 100.0 secs Computing kpt #: 321 total cpu time spent up to now is 100.3 secs Computing kpt #: 322 total cpu time spent up to now is 100.6 secs Computing kpt #: 323 total cpu time spent up to now is 100.9 secs Computing kpt #: 324 total cpu time spent up to now is 101.2 secs Computing kpt #: 325 total cpu time spent up to now is 101.5 secs Computing kpt #: 326 total cpu time spent up to now is 101.8 secs Computing kpt #: 327 total cpu time spent up to now is 102.1 secs Computing kpt #: 328 total cpu time spent up to now is 102.3 secs Computing kpt #: 329 total cpu time spent up to now is 102.6 secs Computing kpt #: 330 total cpu time spent up to now is 103.0 secs Computing kpt #: 331 total cpu time spent up to now is 103.3 secs Computing kpt #: 332 total cpu time spent up to now is 103.6 secs Computing kpt #: 333 total cpu time spent up to now is 104.0 secs Computing kpt #: 334 total cpu time spent up to now is 104.3 secs Computing kpt #: 335 total cpu time spent up to now is 104.6 secs Computing kpt #: 336 total cpu time spent up to now is 104.9 secs Computing kpt #: 337 total cpu time spent up to now is 105.3 secs Computing kpt #: 338 total cpu time spent up to now is 105.6 secs Computing kpt #: 339 total cpu time spent up to now is 105.9 secs Computing kpt #: 340 total cpu time spent up to now is 106.2 secs Computing kpt #: 341 total cpu time spent up to now is 106.5 secs Computing kpt #: 342 total cpu time spent up to now is 106.8 secs Computing kpt #: 343 total cpu time spent up to now is 107.1 secs Computing kpt #: 344 total cpu time spent up to now is 107.5 secs Computing kpt #: 345 total cpu time spent up to now is 107.8 secs Computing kpt #: 346 total cpu time spent up to now is 108.1 secs Computing kpt #: 347 total cpu time spent up to now is 108.4 secs Computing kpt #: 348 total cpu time spent up to now is 108.8 secs Computing kpt #: 349 total cpu time spent up to now is 109.1 secs Computing kpt #: 350 total cpu time spent up to now is 109.4 secs Computing kpt #: 351 total cpu time spent up to now is 109.7 secs Computing kpt #: 352 total cpu time spent up to now is 110.0 secs Computing kpt #: 353 total cpu time spent up to now is 110.3 secs Computing kpt #: 354 total cpu time spent up to now is 110.6 secs Computing kpt #: 355 total cpu time spent up to now is 110.9 secs Computing kpt #: 356 total cpu time spent up to now is 111.2 secs Computing kpt #: 357 total cpu time spent up to now is 111.5 secs Computing kpt #: 358 total cpu time spent up to now is 111.8 secs Computing kpt #: 359 total cpu time spent up to now is 112.1 secs Computing kpt #: 360 total cpu time spent up to now is 112.4 secs Computing kpt #: 361 total cpu time spent up to now is 112.7 secs Computing kpt #: 362 total cpu time spent up to now is 113.0 secs Computing kpt #: 363 total cpu time spent up to now is 113.3 secs Computing kpt #: 364 total cpu time spent up to now is 113.6 secs Computing kpt #: 365 total cpu time spent up to now is 113.9 secs Computing kpt #: 366 total cpu time spent up to now is 114.1 secs ethr = 5.00E-08, avg # of iterations = 13.6 total cpu time spent up to now is 114.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -38.9808 -38.9808 -4.5081 -4.5081 -0.8666 -0.8666 -0.8666 -0.8666 -0.5319 -0.5319 -0.5050 -0.5050 -0.5050 -0.5050 6.0004 6.0004 6.0736 6.0736 6.0736 6.0736 6.3872 6.3872 11.2129 11.2129 11.2280 11.2280 11.2280 11.2280 k = 0.0091-0.0052 0.0074 ( 5769 PWs) bands (ev): -38.9808 -38.9808 -4.5071 -4.5071 -0.8668 -0.8668 -0.8664 -0.8664 -0.5319 -0.5319 -0.5053 -0.5053 -0.5048 -0.5048 5.9790 5.9790 6.0465 6.0465 6.0712 6.0712 6.4350 6.4350 11.2131 11.2131 11.2276 11.2276 11.2303 11.2303 k = 0.0182-0.0105 0.0148 ( 5777 PWs) bands (ev): -38.9808 -38.9808 -4.5042 -4.5042 -0.8670 -0.8670 -0.8662 -0.8662 -0.5318 -0.5318 -0.5057 -0.5057 -0.5046 -0.5046 5.8977 5.8977 6.0222 6.0222 6.0641 6.0641 6.5387 6.5387 11.2099 11.2099 11.2299 11.2299 11.2370 11.2370 k = 0.0273-0.0157 0.0223 ( 5785 PWs) bands (ev): -38.9808 -38.9808 -4.4994 -4.4994 -0.8672 -0.8672 -0.8660 -0.8660 -0.5316 -0.5316 -0.5062 -0.5062 -0.5045 -0.5045 5.7875 5.7875 6.0063 6.0063 6.0522 6.0522 6.6616 6.6616 11.1997 11.1997 11.2386 11.2386 11.2482 11.2482 k = 0.0364-0.0210 0.0297 ( 5785 PWs) bands (ev): -38.9808 -38.9808 -4.4927 -4.4927 -0.8675 -0.8675 -0.8658 -0.8658 -0.5314 -0.5314 -0.5070 -0.5070 -0.5043 -0.5043 5.6702 5.6702 5.9885 5.9885 6.0357 6.0357 6.7919 6.7919 11.1834 11.1834 11.2525 11.2525 11.2637 11.2637 k = 0.0455-0.0262 0.0371 ( 5785 PWs) bands (ev): -38.9808 -38.9808 -4.4840 -4.4840 -0.8677 -0.8677 -0.8655 -0.8655 -0.5311 -0.5311 -0.5079 -0.5079 -0.5041 -0.5041 5.5516 5.5516 5.9670 5.9670 6.0147 6.0147 6.9258 6.9258 11.1614 11.1614 11.2707 11.2707 11.2834 11.2834 k = 0.0545-0.0315 0.0445 ( 5785 PWs) bands (ev): -38.9808 -38.9808 -4.4735 -4.4735 -0.8680 -0.8680 -0.8653 -0.8653 -0.5308 -0.5308 -0.5090 -0.5090 -0.5038 -0.5038 5.4335 5.4335 5.9414 5.9414 5.9895 5.9895 7.0612 7.0612 11.1338 11.1338 11.2930 11.2930 11.3072 11.3072 k = 0.0636-0.0367 0.0520 ( 5789 PWs) bands (ev): -38.9808 -38.9808 -4.4611 -4.4611 -0.8683 -0.8683 -0.8650 -0.8650 -0.5304 -0.5304 -0.5102 -0.5102 -0.5034 -0.5034 5.3169 5.3169 5.9120 5.9120 5.9602 5.9602 7.1970 7.1970 11.1002 11.1002 11.3192 11.3192 11.3350 11.3350 k = 0.0727-0.0420 0.0594 ( 5781 PWs) bands (ev): -38.9808 -38.9808 -4.4469 -4.4469 -0.8687 -0.8687 -0.8648 -0.8648 -0.5299 -0.5299 -0.5116 -0.5116 -0.5031 -0.5031 5.2022 5.2022 5.8788 5.8788 5.9270 5.9270 7.3319 7.3319 11.0603 11.0603 11.3490 11.3490 11.3665 11.3665 k = 0.0818-0.0472 0.0668 ( 5781 PWs) bands (ev): -38.9807 -38.9807 -4.4308 -4.4308 -0.8690 -0.8690 -0.8645 -0.8645 -0.5294 -0.5294 -0.5130 -0.5130 -0.5026 -0.5026 5.0897 5.0897 5.8421 5.8421 5.8904 5.8904 7.4646 7.4646 11.0139 11.0139 11.3824 11.3824 11.4017 11.4017 k = 0.0909-0.0525 0.0742 ( 5789 PWs) bands (ev): -38.9807 -38.9807 -4.4130 -4.4130 -0.8694 -0.8694 -0.8641 -0.8641 -0.5289 -0.5289 -0.5145 -0.5145 -0.5021 -0.5021 4.9797 4.9797 5.8021 5.8021 5.8504 5.8504 7.5938 7.5938 10.9611 10.9611 11.4193 11.4193 11.4404 11.4404 k = 0.1000-0.0577 0.0816 ( 5781 PWs) bands (ev): -38.9807 -38.9807 -4.3934 -4.3934 -0.8698 -0.8698 -0.8638 -0.8638 -0.5284 -0.5284 -0.5160 -0.5160 -0.5015 -0.5015 4.8722 4.8722 5.7592 5.7592 5.8074 5.8074 7.7176 7.7176 10.9026 10.9026 11.4593 11.4593 11.4824 11.4824 k = 0.1091-0.0630 0.0891 ( 5789 PWs) bands (ev): -38.9807 -38.9807 -4.3722 -4.3722 -0.8702 -0.8702 -0.8634 -0.8634 -0.5279 -0.5279 -0.5175 -0.5175 -0.5009 -0.5009 4.7673 4.7673 5.7135 5.7135 5.7617 5.7617 7.8337 7.8337 10.8398 10.8398 11.5024 11.5024 11.5276 11.5276 k = 0.1182-0.0682 0.0965 ( 5781 PWs) bands (ev): -38.9807 -38.9807 -4.3492 -4.3492 -0.8705 -0.8705 -0.8630 -0.8630 -0.5275 -0.5275 -0.5188 -0.5188 -0.5002 -0.5002 4.6651 4.6651 5.6654 5.6654 5.7136 5.7136 7.9393 7.9393 10.7755 10.7755 11.5485 11.5485 11.5757 11.5757 k = 0.1273-0.0735 0.1039 ( 5781 PWs) bands (ev): -38.9806 -38.9806 -4.3247 -4.3247 -0.8708 -0.8708 -0.8625 -0.8625 -0.5272 -0.5272 -0.5199 -0.5199 -0.4994 -0.4994 4.5656 4.5656 5.6152 5.6152 5.6633 5.6633 8.0307 8.0307 10.7139 10.7139 11.5973 11.5973 11.6268 11.6268 k = 0.1364-0.0787 0.1113 ( 5773 PWs) bands (ev): -38.9806 -38.9806 -4.2986 -4.2986 -0.8711 -0.8711 -0.8621 -0.8621 -0.5272 -0.5272 -0.5205 -0.5205 -0.4986 -0.4986 4.4689 4.4689 5.5631 5.5631 5.6112 5.6112 8.1038 8.1038 10.6604 10.6604 11.6484 11.6484 11.6807 11.6807 k = 0.1455-0.0840 0.1188 ( 5777 PWs) bands (ev): -38.9806 -38.9806 -4.2711 -4.2711 -0.8713 -0.8713 -0.8616 -0.8616 -0.5276 -0.5276 -0.5207 -0.5207 -0.4976 -0.4976 4.3749 4.3749 5.5094 5.5094 5.5575 5.5575 8.1542 8.1542 10.6211 10.6211 11.6991 11.6991 11.7369 11.7369 k = 0.1545-0.0892 0.1262 ( 5769 PWs) bands (ev): -38.9806 -38.9806 -4.2421 -4.2421 -0.8714 -0.8714 -0.8611 -0.8611 -0.5282 -0.5282 -0.5205 -0.5205 -0.4966 -0.4966 4.2837 4.2837 5.4544 5.4544 5.5024 5.5024 8.1777 8.1777 10.6020 10.6020 11.6885 11.6885 11.7673 11.7673 k = 0.1636-0.0945 0.1336 ( 5769 PWs) bands (ev): -38.9805 -38.9805 -4.2118 -4.2118 -0.8714 -0.8714 -0.8606 -0.8606 -0.5288 -0.5288 -0.5199 -0.5199 -0.4954 -0.4954 4.1953 4.1953 5.3983 5.3983 5.4462 5.4462 8.1715 8.1715 10.6077 10.6077 11.6271 11.6271 11.8236 11.8236 k = 0.1727-0.0997 0.1410 ( 5769 PWs) bands (ev): -38.9805 -38.9805 -4.1803 -4.1803 -0.8711 -0.8711 -0.8600 -0.8600 -0.5293 -0.5293 -0.5192 -0.5192 -0.4942 -0.4942 4.1096 4.1096 5.3414 5.3414 5.3892 5.3892 8.1351 8.1351 10.6406 10.6406 11.5702 11.5702 11.8848 11.8848 k = 0.1818-0.1050 0.1485 ( 5770 PWs) bands (ev): -38.9805 -38.9805 -4.1475 -4.1475 -0.8707 -0.8707 -0.8594 -0.8594 -0.5297 -0.5297 -0.5184 -0.5184 -0.4929 -0.4929 4.0267 4.0267 5.2838 5.2838 5.3316 5.3316 8.0701 8.0701 10.7002 10.7002 11.5187 11.5187 11.9488 11.9488 k = 0.1909-0.1102 0.1559 ( 5762 PWs) bands (ev): -38.9804 -38.9804 -4.1137 -4.1137 -0.8701 -0.8701 -0.8589 -0.8589 -0.5297 -0.5297 -0.5176 -0.5176 -0.4915 -0.4915 3.9465 3.9465 5.2259 5.2259 5.2736 5.2736 7.9800 7.9800 10.7843 10.7843 11.4722 11.4722 12.0152 12.0152 k = 0.2000-0.1155 0.1633 ( 5746 PWs) bands (ev): -38.9804 -38.9804 -4.0789 -4.0789 -0.8691 -0.8691 -0.8582 -0.8582 -0.5294 -0.5294 -0.5167 -0.5167 -0.4899 -0.4899 3.8689 3.8689 5.1678 5.1678 5.2154 5.2154 7.8690 7.8690 10.8892 10.8892 11.4300 11.4300 12.0838 12.0838 k = 0.2091-0.1207 0.1707 ( 5774 PWs) bands (ev): -38.9804 -38.9804 -4.0432 -4.0432 -0.8678 -0.8678 -0.8576 -0.8576 -0.5287 -0.5287 -0.5158 -0.5158 -0.4883 -0.4883 3.7939 3.7939 5.1097 5.1097 5.1572 5.1572 7.7416 7.7416 11.0105 11.0105 11.3925 11.3925 12.1546 12.1546 k = 0.2182-0.1260 0.1781 ( 5774 PWs) bands (ev): -38.9803 -38.9803 -4.0068 -4.0068 -0.8661 -0.8661 -0.8569 -0.8569 -0.5276 -0.5276 -0.5148 -0.5148 -0.4865 -0.4865 3.7216 3.7216 5.0517 5.0517 5.0992 5.0992 7.6017 7.6017 11.1415 11.1415 11.3624 11.3624 12.2275 12.2275 k = 0.2273-0.1312 0.1856 ( 5774 PWs) bands (ev): -38.9803 -38.9803 -3.9697 -3.9697 -0.8640 -0.8640 -0.8561 -0.8561 -0.5260 -0.5260 -0.5138 -0.5138 -0.4847 -0.4847 3.6517 3.6517 4.9942 4.9942 5.0415 5.0415 7.4525 7.4525 11.2510 11.2510 11.3680 11.3680 12.3024 12.3024 k = 0.2364-0.1365 0.1930 ( 5754 PWs) bands (ev): -38.9803 -38.9803 -3.9322 -3.9322 -0.8616 -0.8616 -0.8552 -0.8552 -0.5238 -0.5238 -0.5129 -0.5129 -0.4827 -0.4827 3.5842 3.5842 4.9372 4.9372 4.9844 4.9844 7.2968 7.2968 11.2608 11.2608 11.4846 11.4846 12.3792 12.3792 k = 0.2455-0.1417 0.2004 ( 5758 PWs) bands (ev): -38.9802 -38.9802 -3.8942 -3.8942 -0.8590 -0.8590 -0.8539 -0.8539 -0.5212 -0.5212 -0.5118 -0.5118 -0.4807 -0.4807 3.5192 3.5192 4.8808 4.8808 4.9280 4.9280 7.1366 7.1366 11.2373 11.2373 11.6439 11.6439 12.4580 12.4580 k = 0.2545-0.1470 0.2078 ( 5758 PWs) bands (ev): -38.9802 -38.9802 -3.8560 -3.8560 -0.8568 -0.8568 -0.8515 -0.8515 -0.5180 -0.5180 -0.5105 -0.5105 -0.4785 -0.4785 3.4564 3.4564 4.8253 4.8253 4.8723 4.8723 6.9737 6.9737 11.2104 11.2104 11.8143 11.8143 12.5385 12.5385 k = 0.2636-0.1522 0.2153 ( 5758 PWs) bands (ev): -38.9802 -38.9802 -3.8178 -3.8178 -0.8554 -0.8554 -0.8477 -0.8477 -0.5147 -0.5147 -0.5087 -0.5087 -0.4763 -0.4763 3.3958 3.3958 4.7708 4.7708 4.8177 4.8177 6.8095 6.8095 11.1836 11.1836 11.9908 11.9908 12.6208 12.6208 k = 0.2727-0.1575 0.2227 ( 5730 PWs) bands (ev): -38.9801 -38.9801 -3.7795 -3.7795 -0.8544 -0.8544 -0.8428 -0.8428 -0.5120 -0.5120 -0.5053 -0.5053 -0.4740 -0.4740 3.3373 3.3373 4.7173 4.7173 4.7641 4.7641 6.6451 6.6451 11.1577 11.1577 12.1718 12.1718 12.7047 12.7047 k = 0.2818-0.1627 0.2301 ( 5746 PWs) bands (ev): -38.9801 -38.9801 -3.7415 -3.7415 -0.8536 -0.8536 -0.8371 -0.8371 -0.5104 -0.5104 -0.5001 -0.5001 -0.4717 -0.4717 3.2809 3.2809 4.6650 4.6650 4.7117 4.7117 6.4815 6.4815 11.1328 11.1328 12.3561 12.3561 12.7902 12.7902 k = 0.2909-0.1680 0.2375 ( 5750 PWs) bands (ev): -38.9801 -38.9801 -3.7039 -3.7039 -0.8529 -0.8529 -0.8306 -0.8306 -0.5093 -0.5093 -0.4934 -0.4934 -0.4693 -0.4693 3.2264 3.2264 4.6141 4.6141 4.6607 4.6607 6.3194 6.3194 11.1089 11.1089 12.5426 12.5426 12.8772 12.8772 k = 0.3000-0.1732 0.2449 ( 5746 PWs) bands (ev): -38.9800 -38.9800 -3.6668 -3.6668 -0.8522 -0.8522 -0.8234 -0.8234 -0.5084 -0.5084 -0.4855 -0.4855 -0.4669 -0.4669 3.1737 3.1737 4.5646 4.5646 4.6110 4.6110 6.1596 6.1596 11.0862 11.0862 12.7305 12.7305 12.9658 12.9658 k = 0.3091-0.1785 0.2524 ( 5746 PWs) bands (ev): -38.9800 -38.9800 -3.6304 -3.6304 -0.8516 -0.8516 -0.8156 -0.8156 -0.5075 -0.5075 -0.4762 -0.4762 -0.4644 -0.4644 3.1226 3.1226 4.5166 4.5166 4.5629 4.5629 6.0026 6.0026 11.0646 11.0646 12.9184 12.9184 13.0566 13.0566 k = 0.3182-0.1837 0.2598 ( 5738 PWs) bands (ev): -38.9800 -38.9800 -3.5948 -3.5948 -0.8510 -0.8510 -0.8073 -0.8073 -0.5068 -0.5068 -0.4657 -0.4657 -0.4619 -0.4619 3.0732 3.0732 4.4703 4.4703 4.5165 4.5165 5.8491 5.8491 11.0440 11.0440 13.0998 13.0998 13.1551 13.1551 k = 0.3273-0.1890 0.2672 ( 5730 PWs) bands (ev): -38.9799 -38.9799 -3.5601 -3.5601 -0.8504 -0.8504 -0.7985 -0.7985 -0.5060 -0.5060 -0.4594 -0.4594 -0.4537 -0.4537 3.0252 3.0252 4.4256 4.4256 4.4717 4.4717 5.6996 5.6996 11.0245 11.0245 13.2262 13.2262 13.2997 13.2997 k = 0.3364-0.1942 0.2746 ( 5730 PWs) bands (ev): -38.9799 -38.9799 -3.5266 -3.5266 -0.8499 -0.8499 -0.7895 -0.7895 -0.5054 -0.5054 -0.4570 -0.4570 -0.4402 -0.4402 2.9787 2.9787 4.3828 4.3828 4.4287 4.4287 5.5546 5.5546 11.0061 11.0061 13.3214 13.3214 13.3971 13.3971 k = 0.3455-0.1994 0.2821 ( 5742 PWs) bands (ev): -38.9799 -38.9799 -3.4944 -3.4944 -0.8494 -0.8494 -0.7803 -0.7803 -0.5047 -0.5047 -0.4545 -0.4545 -0.4252 -0.4252 2.9333 2.9333 4.3418 4.3418 4.3876 4.3876 5.4145 5.4145 10.9887 10.9887 13.4141 13.4141 13.4910 13.4910 k = 0.3545-0.2047 0.2895 ( 5738 PWs) bands (ev): -38.9799 -38.9799 -3.4636 -3.4636 -0.8489 -0.8489 -0.7711 -0.7711 -0.5041 -0.5041 -0.4521 -0.4521 -0.4085 -0.4085 2.8892 2.8892 4.3028 4.3028 4.3485 4.3485 5.2799 5.2799 10.9723 10.9723 13.5062 13.5062 13.5848 13.5848 k = 0.3636-0.2099 0.2969 ( 5738 PWs) bands (ev): -38.9798 -38.9798 -3.4342 -3.4342 -0.8484 -0.8484 -0.7620 -0.7620 -0.5035 -0.5035 -0.4498 -0.4498 -0.3903 -0.3903 2.8462 2.8462 4.2658 4.2658 4.3113 4.3113 5.1511 5.1511 10.9570 10.9570 13.5978 13.5978 13.6783 13.6783 k = 0.3727-0.2152 0.3043 ( 5742 PWs) bands (ev): -38.9798 -38.9798 -3.4065 -3.4065 -0.8479 -0.8479 -0.7531 -0.7531 -0.5030 -0.5030 -0.4475 -0.4475 -0.3705 -0.3705 2.8042 2.8042 4.2309 4.2309 4.2763 4.2763 5.0287 5.0287 10.9426 10.9426 13.6886 13.6886 13.7712 13.7712 k = 0.3818-0.2204 0.3118 ( 5734 PWs) bands (ev): -38.9798 -38.9798 -3.3804 -3.3804 -0.8475 -0.8475 -0.7447 -0.7447 -0.5025 -0.5025 -0.4453 -0.4453 -0.3493 -0.3493 2.7633 2.7633 4.1981 4.1981 4.2434 4.2434 4.9131 4.9131 10.9293 10.9293 13.7782 13.7782 13.8630 13.8630 k = 0.3909-0.2257 0.3192 ( 5734 PWs) bands (ev): -38.9798 -38.9798 -3.3561 -3.3561 -0.8471 -0.8471 -0.7367 -0.7367 -0.5020 -0.5020 -0.4432 -0.4432 -0.3268 -0.3268 2.7235 2.7235 4.1675 4.1675 4.2127 4.2127 4.8046 4.8046 10.9170 10.9170 13.8661 13.8661 13.9532 13.9532 k = 0.4000-0.2309 0.3266 ( 5746 PWs) bands (ev): -38.9798 -38.9798 -3.3336 -3.3336 -0.8467 -0.8467 -0.7293 -0.7293 -0.5016 -0.5016 -0.4412 -0.4412 -0.3035 -0.3035 2.6849 2.6849 4.1392 4.1392 4.1843 4.1843 4.7037 4.7037 10.9057 10.9057 13.9518 13.9518 14.0412 14.0412 k = 0.4091-0.2362 0.3340 ( 5742 PWs) bands (ev): -38.9797 -38.9797 -3.3131 -3.3131 -0.8464 -0.8464 -0.7225 -0.7225 -0.5012 -0.5012 -0.4393 -0.4393 -0.2795 -0.2795 2.6477 2.6477 4.1132 4.1132 4.1581 4.1581 4.6107 4.6107 10.8954 10.8954 14.0347 14.0347 14.1265 14.1265 k = 0.4182-0.2414 0.3414 ( 5730 PWs) bands (ev): -38.9797 -38.9797 -3.2944 -3.2944 -0.8460 -0.8460 -0.7164 -0.7164 -0.5008 -0.5008 -0.4376 -0.4376 -0.2554 -0.2554 2.6120 2.6120 4.0895 4.0895 4.1344 4.1344 4.5259 4.5259 10.8861 10.8861 14.1139 14.1139 14.2082 14.2082 k = 0.4273-0.2467 0.3489 ( 5758 PWs) bands (ev): -38.9797 -38.9797 -3.2776 -3.2776 -0.8458 -0.8458 -0.7109 -0.7109 -0.5005 -0.5005 -0.4360 -0.4360 -0.2316 -0.2316 2.5783 2.5783 4.0682 4.0682 4.1130 4.1130 4.4496 4.4496 10.8778 10.8778 14.1888 14.1888 14.2855 14.2855 k = 0.4364-0.2519 0.3563 ( 5758 PWs) bands (ev): -38.9797 -38.9797 -3.2629 -3.2629 -0.8455 -0.8455 -0.7061 -0.7061 -0.5002 -0.5002 -0.4346 -0.4346 -0.2087 -0.2087 2.5468 2.5468 4.0494 4.0494 4.0940 4.0940 4.3820 4.3820 10.8705 10.8705 14.2583 14.2583 14.3575 14.3575 k = 0.4455-0.2572 0.3637 ( 5742 PWs) bands (ev): -38.9797 -38.9797 -3.2501 -3.2501 -0.8453 -0.8453 -0.7019 -0.7019 -0.4999 -0.4999 -0.4333 -0.4333 -0.1872 -0.1872 2.5180 2.5180 4.0330 4.0330 4.0775 4.0775 4.3233 4.3233 10.8641 10.8641 14.3216 14.3216 14.4231 14.4231 k = 0.4545-0.2624 0.3711 ( 5742 PWs) bands (ev): -38.9797 -38.9797 -3.2393 -3.2393 -0.8451 -0.8451 -0.6984 -0.6984 -0.4997 -0.4997 -0.4322 -0.4322 -0.1677 -0.1677 2.4925 2.4925 4.0190 4.0190 4.0635 4.0635 4.2735 4.2735 10.8588 10.8588 14.3776 14.3776 14.4813 14.4813 k = 0.4636-0.2677 0.3786 ( 5734 PWs) bands (ev): -38.9797 -38.9797 -3.2304 -3.2304 -0.8450 -0.8450 -0.6956 -0.6956 -0.4995 -0.4995 -0.4313 -0.4313 -0.1509 -0.1509 2.4707 2.4707 4.0076 4.0076 4.0520 4.0520 4.2327 4.2327 10.8544 10.8544 14.4252 14.4252 14.5308 14.5308 k = 0.4727-0.2729 0.3860 ( 5738 PWs) bands (ev): -38.9797 -38.9797 -3.2235 -3.2235 -0.8448 -0.8448 -0.6934 -0.6934 -0.4994 -0.4994 -0.4306 -0.4306 -0.1371 -0.1371 2.4531 2.4531 3.9987 3.9987 4.0431 4.0431 4.2010 4.2010 10.8510 10.8510 14.4635 14.4635 14.5708 14.5708 k = 0.4818-0.2782 0.3934 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.2186 -3.2186 -0.8447 -0.8447 -0.6918 -0.6918 -0.4993 -0.4993 -0.4301 -0.4301 -0.1270 -0.1270 2.4402 2.4402 3.9923 3.9923 4.0367 4.0367 4.1784 4.1784 10.8485 10.8485 14.4915 14.4915 14.6001 14.6001 k = 0.4909-0.2834 0.4008 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.2157 -3.2157 -0.8447 -0.8447 -0.6909 -0.6909 -0.4992 -0.4992 -0.4298 -0.4298 -0.1207 -0.1207 2.4323 2.4323 3.9885 3.9885 4.0328 4.0328 4.1648 4.1648 10.8471 10.8471 14.5087 14.5087 14.6180 14.6180 k = 0.5000-0.2887 0.4082 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.2147 -3.2147 -0.8447 -0.8447 -0.6906 -0.6906 -0.4992 -0.4992 -0.4297 -0.4297 -0.1186 -0.1186 2.4297 2.4297 3.9872 3.9872 4.0315 4.0315 4.1602 4.1602 10.8466 10.8466 14.5144 14.5144 14.6240 14.6240 k = 0.5000-0.2887 0.4082 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.2147 -3.2147 -0.8447 -0.8447 -0.6906 -0.6906 -0.4992 -0.4992 -0.4297 -0.4297 -0.1186 -0.1186 2.4297 2.4297 3.9872 3.9872 4.0315 4.0315 4.1602 4.1602 10.8466 10.8466 14.5144 14.5144 14.6240 14.6240 k = 0.5000-0.2784 0.4155 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.2143 -3.2142 -0.8448 -0.8446 -0.6911 -0.6903 -0.4994 -0.4991 -0.4301 -0.4295 -0.1192 -0.1184 2.4306 2.4307 3.9319 3.9322 4.0120 4.0121 4.2368 4.2373 10.8497 10.8499 14.5051 14.5056 14.6163 14.6164 k = 0.5000-0.2681 0.4228 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.2131 -3.2129 -0.8450 -0.8446 -0.6918 -0.6901 -0.4998 -0.4991 -0.4307 -0.4296 -0.1203 -0.1187 2.4334 2.4336 3.8209 3.8214 4.0044 4.0044 4.3622 4.3628 10.8593 10.8597 14.4699 14.4706 14.6023 14.6024 k = 0.5000-0.2577 0.4301 ( 5730 PWs) bands (ev): -38.9796 -38.9796 -3.2110 -3.2108 -0.8453 -0.8446 -0.6926 -0.6901 -0.5003 -0.4993 -0.4315 -0.4298 -0.1217 -0.1193 2.4381 2.4384 3.7055 3.7060 3.9961 3.9963 4.4973 4.4978 10.8753 10.8759 14.3977 14.3984 14.5957 14.5958 k = 0.5000-0.2474 0.4374 ( 5726 PWs) bands (ev): -38.9796 -38.9796 -3.2082 -3.2079 -0.8456 -0.8447 -0.6936 -0.6903 -0.5009 -0.4997 -0.4325 -0.4302 -0.1236 -0.1204 2.4447 2.4450 3.5920 3.5925 3.9854 3.9856 4.6375 4.6381 10.8976 10.8984 14.2915 14.2922 14.5974 14.5978 k = 0.5000-0.2371 0.4447 ( 5730 PWs) bands (ev): -38.9796 -38.9796 -3.2046 -3.2041 -0.8460 -0.8449 -0.6947 -0.6906 -0.5017 -0.5002 -0.4336 -0.4309 -0.1259 -0.1219 2.4531 2.4536 3.4818 3.4823 3.9719 3.9722 4.7819 4.7824 10.9262 10.9271 14.1586 14.1593 14.6045 14.6052 k = 0.5000-0.2268 0.4520 ( 5734 PWs) bands (ev): -38.9796 -38.9796 -3.2002 -3.1997 -0.8464 -0.8451 -0.6961 -0.6911 -0.5025 -0.5008 -0.4350 -0.4318 -0.1285 -0.1237 2.4634 2.4639 3.3754 3.3759 3.9557 3.9560 4.9299 4.9304 10.9609 10.9620 14.0051 14.0057 14.6153 14.6162 k = 0.5000-0.2165 0.4593 ( 5742 PWs) bands (ev): -38.9796 -38.9796 -3.1952 -3.1945 -0.8469 -0.8454 -0.6975 -0.6918 -0.5035 -0.5015 -0.4365 -0.4328 -0.1315 -0.1259 2.4755 2.4761 3.2732 3.2737 3.9368 3.9373 5.0813 5.0818 11.0015 11.0028 13.8354 13.8360 14.6290 14.6299 k = 0.5000-0.2062 0.4666 ( 5742 PWs) bands (ev): -38.9796 -38.9796 -3.1894 -3.1888 -0.8475 -0.8458 -0.6991 -0.6926 -0.5045 -0.5024 -0.4382 -0.4341 -0.1348 -0.1284 2.4893 2.4900 3.1753 3.1757 3.9155 3.9160 5.2358 5.2363 11.0479 11.0494 13.6531 13.6537 14.6449 14.6459 k = 0.5000-0.1959 0.4739 ( 5746 PWs) bands (ev): -38.9797 -38.9796 -3.1832 -3.1824 -0.8481 -0.8463 -0.7008 -0.6935 -0.5057 -0.5033 -0.4400 -0.4355 -0.1383 -0.1312 2.5049 2.5057 3.0817 3.0822 3.8919 3.8924 5.3934 5.3938 11.0998 11.1016 13.4612 13.4617 14.6628 14.6636 k = 0.5000-0.1856 0.4811 ( 5744 PWs) bands (ev): -38.9796 -38.9796 -3.1764 -3.1755 -0.8488 -0.8469 -0.7027 -0.6947 -0.5069 -0.5044 -0.4420 -0.4372 -0.1420 -0.1342 2.5221 2.5230 2.9927 2.9931 3.8661 3.8666 5.5537 5.5541 11.1572 11.1591 13.2618 13.2623 14.6822 14.6826 k = 0.5000-0.1753 0.4884 ( 5746 PWs) bands (ev): -38.9797 -38.9796 -3.1691 -3.1682 -0.8496 -0.8476 -0.7046 -0.6959 -0.5082 -0.5056 -0.4440 -0.4390 -0.1460 -0.1374 2.5410 2.5419 2.9082 2.9086 3.8382 3.8389 5.7166 5.7171 11.2196 11.2217 13.0569 13.0574 14.7020 14.7024 k = 0.5000-0.1650 0.4957 ( 5756 PWs) bands (ev): -38.9797 -38.9797 -3.1615 -3.1605 -0.8504 -0.8484 -0.7066 -0.6973 -0.5094 -0.5068 -0.4462 -0.4409 -0.1500 -0.1407 2.5613 2.5623 2.8284 2.8288 3.8086 3.8093 5.8820 5.8825 11.2869 11.2892 12.8480 12.8486 14.7203 14.7221 k = 0.5000-0.1546 0.5030 ( 5744 PWs) bands (ev): -38.9796 -38.9796 -3.1536 -3.1525 -0.8513 -0.8493 -0.7087 -0.6988 -0.5108 -0.5082 -0.4484 -0.4430 -0.1542 -0.1442 2.5832 2.5842 2.7534 2.7537 3.7773 3.7780 6.0497 6.0501 11.3586 11.3612 12.6365 12.6370 14.7339 14.7385 k = 0.5000-0.1443 0.5103 ( 5748 PWs) bands (ev): -38.9797 -38.9796 -3.1456 -3.1443 -0.8523 -0.8502 -0.7109 -0.7003 -0.5121 -0.5095 -0.4507 -0.4452 -0.1583 -0.1477 2.6064 2.6074 2.6831 2.6834 3.7447 3.7454 6.2192 6.2196 11.4346 11.4374 12.4233 12.4238 14.7355 14.7441 k = 0.5000-0.1340 0.5176 ( 5744 PWs) bands (ev): -38.9796 -38.9796 -3.1374 -3.1361 -0.8533 -0.8513 -0.7130 -0.7020 -0.5134 -0.5110 -0.4530 -0.4475 -0.1624 -0.1511 2.6170 2.6178 2.6308 2.6326 3.7109 3.7116 6.3905 6.3909 11.5144 11.5175 12.2096 12.2101 14.7113 14.7226 k = 0.5000-0.1237 0.5249 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.1293 -3.1279 -0.8544 -0.8525 -0.7151 -0.7036 -0.5147 -0.5124 -0.4552 -0.4499 -0.1664 -0.1546 2.5568 2.5572 2.6564 2.6578 3.6761 3.6769 6.5631 6.5634 11.5975 11.6008 11.9962 11.9968 14.6523 14.6611 k = 0.5000-0.1134 0.5322 ( 5736 PWs) bands (ev): -38.9796 -38.9796 -3.1213 -3.1198 -0.8555 -0.8537 -0.7172 -0.7053 -0.5160 -0.5139 -0.4574 -0.4522 -0.1703 -0.1579 2.5010 2.5013 2.6830 2.6844 3.6407 3.6415 6.7365 6.7368 11.6828 11.6864 11.7849 11.7854 14.5680 14.5728 k = 0.5000-0.1031 0.5395 ( 5744 PWs) bands (ev): -38.9796 -38.9796 -3.1135 -3.1120 -0.8566 -0.8550 -0.7193 -0.7070 -0.5172 -0.5154 -0.4595 -0.4546 -0.1740 -0.1611 2.4501 2.4504 2.7104 2.7119 3.6048 3.6056 6.9102 6.9105 11.5730 11.5736 11.7730 11.7770 14.4709 14.4725 k = 0.5000-0.0928 0.5468 ( 5744 PWs) bands (ev): -38.9796 -38.9796 -3.1061 -3.1045 -0.8578 -0.8563 -0.7212 -0.7087 -0.5183 -0.5168 -0.4615 -0.4568 -0.1774 -0.1641 2.4040 2.4043 2.7384 2.7399 3.5689 3.5697 7.0834 7.0837 11.3665 11.3671 11.8628 11.8673 14.3673 14.3680 k = 0.5000-0.0825 0.5541 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.0991 -3.0975 -0.8589 -0.8577 -0.7230 -0.7103 -0.5194 -0.5182 -0.4634 -0.4590 -0.1806 -0.1669 2.3629 2.3631 2.7667 2.7683 3.5333 3.5341 7.2551 7.2553 11.1643 11.1649 11.9537 11.9586 14.2606 14.2630 k = 0.5000-0.0722 0.5613 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.0927 -3.0910 -0.8600 -0.8590 -0.7247 -0.7118 -0.5204 -0.5195 -0.4651 -0.4610 -0.1835 -0.1695 2.3266 2.3268 2.7949 2.7966 3.4984 3.4991 7.4239 7.4241 10.9681 10.9687 12.0444 12.0498 14.1547 14.1585 k = 0.5000-0.0619 0.5686 ( 5748 PWs) bands (ev): -38.9797 -38.9796 -3.0869 -3.0851 -0.8611 -0.8602 -0.7262 -0.7131 -0.5212 -0.5206 -0.4665 -0.4628 -0.1861 -0.1718 2.2952 2.2953 2.8227 2.8244 3.4647 3.4655 7.5877 7.5879 10.7802 10.7809 12.1334 12.1393 14.0516 14.0566 k = 0.5000-0.0515 0.5759 ( 5744 PWs) bands (ev): -38.9797 -38.9796 -3.0818 -3.0800 -0.8620 -0.8613 -0.7275 -0.7143 -0.5220 -0.5217 -0.4678 -0.4645 -0.1883 -0.1737 2.2686 2.2687 2.8492 2.8510 3.4330 3.4337 7.7438 7.7440 10.6036 10.6043 12.2187 12.2253 13.9537 13.9598 k = 0.5000-0.0412 0.5832 ( 5744 PWs) bands (ev): -38.9797 -38.9796 -3.0776 -3.0757 -0.8628 -0.8623 -0.7286 -0.7154 -0.5226 -0.5226 -0.4689 -0.4658 -0.1901 -0.1753 2.2469 2.2470 2.8738 2.8756 3.4042 3.4049 7.8880 7.8881 10.4424 10.4431 12.2977 12.3051 13.8639 13.8710 k = 0.5000-0.0309 0.5905 ( 5740 PWs) bands (ev): -38.9796 -38.9796 -3.0742 -3.0723 -0.8635 -0.8632 -0.7294 -0.7162 -0.5233 -0.5231 -0.4698 -0.4669 -0.1915 -0.1766 2.2301 2.2301 2.8952 2.8972 3.3795 3.3801 8.0145 8.0146 10.3026 10.3034 12.3670 12.3752 13.7859 13.7940 k = 0.5000-0.0206 0.5978 ( 5740 PWs) bands (ev): -38.9796 -38.9796 -3.0717 -3.0698 -0.8640 -0.8638 -0.7301 -0.7168 -0.5239 -0.5235 -0.4704 -0.4677 -0.1925 -0.1775 2.2180 2.2181 2.9121 2.9142 3.3601 3.3606 8.1155 8.1155 10.1921 10.1929 12.4220 12.4310 13.7243 13.7334 k = 0.5000-0.0103 0.6051 ( 5732 PWs) bands (ev): -38.9796 -38.9796 -3.0702 -3.0683 -0.8643 -0.8641 -0.7304 -0.7171 -0.5242 -0.5237 -0.4707 -0.4682 -0.1932 -0.1781 2.2108 2.2109 2.9231 2.9252 3.3476 3.3482 8.1817 8.1817 10.1202 10.1210 12.4578 12.4674 13.6844 13.6941 k = 0.5000-0.0000 0.6124 ( 5708 PWs) bands (ev): -38.9796 -38.9796 -3.0697 -3.0678 -0.8644 -0.8643 -0.7306 -0.7173 -0.5243 -0.5238 -0.4709 -0.4684 -0.1934 -0.1783 2.2084 2.2085 2.9270 2.9290 3.3433 3.3438 8.2049 8.2049 10.0951 10.0959 12.4703 12.4801 13.6705 13.6805 k = 0.5000-0.0000 0.6124 ( 5708 PWs) bands (ev): -38.9796 -38.9796 -3.0697 -3.0678 -0.8644 -0.8643 -0.7306 -0.7173 -0.5243 -0.5238 -0.4709 -0.4684 -0.1934 -0.1783 2.2084 2.2085 2.9270 2.9290 3.3433 3.3438 8.2049 8.2049 10.0951 10.0959 12.4703 12.4801 13.6705 13.6805 k = 0.4938 0.0108 0.6124 ( 5740 PWs) bands (ev): -38.9796 -38.9796 -3.0701 -3.0681 -0.8646 -0.8640 -0.7306 -0.7173 -0.5244 -0.5237 -0.4708 -0.4683 -0.1937 -0.1787 2.2052 2.2055 2.9290 2.9312 3.3483 3.3489 8.1933 8.1933 10.1065 10.1073 12.4662 12.4759 13.6771 13.6870 k = 0.4875 0.0217 0.6124 ( 5740 PWs) bands (ev): -38.9796 -38.9796 -3.0710 -3.0691 -0.8647 -0.8637 -0.7307 -0.7174 -0.5246 -0.5234 -0.4707 -0.4682 -0.1946 -0.1797 2.1963 2.1969 2.9332 2.9357 3.3647 3.3655 8.1588 8.1589 10.1405 10.1415 12.4545 12.4639 13.6963 13.7057 k = 0.4813 0.0325 0.6124 ( 5740 PWs) bands (ev): -38.9796 -38.9796 -3.0725 -3.0706 -0.8648 -0.8633 -0.7308 -0.7176 -0.5247 -0.5231 -0.4705 -0.4680 -0.1961 -0.1813 2.1828 2.1836 2.9368 2.9397 3.3941 3.3950 8.1033 8.1035 10.1957 10.1968 12.4366 12.4457 13.7265 13.7353 k = 0.4750 0.0433 0.6124 ( 5737 PWs) bands (ev): -38.9796 -38.9796 -3.0745 -3.0726 -0.8648 -0.8629 -0.7309 -0.7178 -0.5248 -0.5228 -0.4703 -0.4676 -0.1979 -0.1834 2.1659 2.1668 2.9381 2.9412 3.4367 3.4377 8.0295 8.0297 10.2696 10.2707 12.4143 12.4229 13.7659 13.7738 k = 0.4688 0.0541 0.6124 ( 5739 PWs) bands (ev): -38.9797 -38.9796 -3.0767 -3.0749 -0.8647 -0.8624 -0.7310 -0.7180 -0.5249 -0.5226 -0.4700 -0.4671 -0.2001 -0.1859 2.1466 2.1476 2.9363 2.9396 3.4918 3.4928 7.9407 7.9411 10.3590 10.3602 12.3891 12.3971 13.8125 13.8195 k = 0.4625 0.0650 0.6124 ( 5739 PWs) bands (ev): -38.9797 -38.9796 -3.0793 -3.0775 -0.8646 -0.8619 -0.7311 -0.7182 -0.5249 -0.5224 -0.4696 -0.4665 -0.2026 -0.1887 2.1260 2.1271 2.9318 2.9351 3.5577 3.5586 7.8402 7.8407 10.4611 10.4623 12.3625 12.3700 13.8646 13.8704 k = 0.4562 0.0758 0.6124 ( 5750 PWs) bands (ev): -38.9797 -38.9797 -3.0821 -3.0803 -0.8645 -0.8614 -0.7312 -0.7185 -0.5250 -0.5222 -0.4691 -0.4658 -0.2053 -0.1917 2.1048 2.1060 2.9252 2.9285 3.6323 3.6332 7.7311 7.7317 10.5731 10.5743 12.3358 12.3428 13.9202 13.9247 k = 0.4500 0.0866 0.6124 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.0849 -3.0832 -0.8643 -0.8608 -0.7313 -0.7187 -0.5250 -0.5221 -0.4686 -0.4649 -0.2082 -0.1949 2.0838 2.0849 2.9172 2.9205 3.7139 3.7147 7.6158 7.6165 10.6925 10.6938 12.3101 12.3166 13.9774 13.9802 k = 0.4437 0.0974 0.6124 ( 5743 PWs) bands (ev): -38.9797 -38.9797 -3.0879 -3.0862 -0.8640 -0.8603 -0.7314 -0.7190 -0.5250 -0.5220 -0.4680 -0.4640 -0.2111 -0.1982 2.0633 2.0645 2.9084 2.9117 3.8006 3.8014 7.4967 7.4974 10.8173 10.8186 12.2865 12.2925 14.0336 14.0344 k = 0.4375 0.1083 0.6124 ( 5755 PWs) bands (ev): -38.9797 -38.9797 -3.0908 -3.0892 -0.8638 -0.8598 -0.7314 -0.7192 -0.5251 -0.5220 -0.4674 -0.4630 -0.2140 -0.2015 2.0438 2.0450 2.8994 2.9027 3.8908 3.8917 7.3757 7.3765 10.9454 10.9468 12.2657 12.2713 14.0819 14.0848 k = 0.4313 0.1191 0.6124 ( 5755 PWs) bands (ev): -38.9797 -38.9797 -3.0936 -3.0920 -0.8635 -0.8593 -0.7314 -0.7194 -0.5251 -0.5221 -0.4668 -0.4619 -0.2169 -0.2047 2.0255 2.0267 2.8906 2.8938 3.9830 3.9839 7.2549 7.2557 11.0749 11.0763 12.2490 12.2541 14.1114 14.1185 k = 0.4250 0.1299 0.6124 ( 5760 PWs) bands (ev): -38.9797 -38.9797 -3.0963 -3.0947 -0.8632 -0.8588 -0.7314 -0.7196 -0.5251 -0.5221 -0.4662 -0.4608 -0.2196 -0.2078 2.0088 2.0100 2.8822 2.8853 4.0755 4.0765 7.1361 7.1369 11.2034 11.2049 12.2373 12.2420 14.0943 14.1021 k = 0.4188 0.1407 0.6124 ( 5756 PWs) bands (ev): -38.9797 -38.9797 -3.0988 -3.0973 -0.8629 -0.8583 -0.7314 -0.7198 -0.5251 -0.5222 -0.4656 -0.4597 -0.2222 -0.2106 1.9936 1.9948 2.8744 2.8775 4.1666 4.1677 7.0213 7.0221 11.3281 11.3296 12.2324 12.2366 14.0140 14.0167 k = 0.4125 0.1516 0.6124 ( 5764 PWs) bands (ev): -38.9797 -38.9797 -3.1010 -3.0996 -0.8627 -0.8579 -0.7314 -0.7200 -0.5251 -0.5223 -0.4650 -0.4587 -0.2245 -0.2133 1.9803 1.9815 2.8674 2.8705 4.2543 4.2555 6.9126 6.9134 11.4455 11.4471 12.2360 12.2399 13.8992 13.9001 k = 0.4062 0.1624 0.6124 ( 5763 PWs) bands (ev): -38.9797 -38.9797 -3.1030 -3.1016 -0.8625 -0.8576 -0.7313 -0.7201 -0.5252 -0.5224 -0.4644 -0.4578 -0.2266 -0.2156 1.9689 1.9701 2.8613 2.8644 4.3364 4.3377 6.8126 6.8133 11.5509 11.5525 12.2508 12.2541 13.7739 13.7764 k = 0.4000 0.1732 0.6124 ( 5769 PWs) bands (ev): -38.9797 -38.9797 -3.1046 -3.1033 -0.8623 -0.8573 -0.7313 -0.7202 -0.5252 -0.5225 -0.4640 -0.4570 -0.2283 -0.2176 1.9594 1.9607 2.8562 2.8593 4.4101 4.4115 6.7241 6.7247 11.6393 11.6411 12.2783 12.2810 13.6508 13.6539 k = 0.3937 0.1840 0.6124 ( 5760 PWs) bands (ev): -38.9797 -38.9797 -3.1060 -3.1046 -0.8621 -0.8571 -0.7313 -0.7203 -0.5252 -0.5226 -0.4636 -0.4563 -0.2298 -0.2192 1.9520 1.9533 2.8522 2.8553 4.4725 4.4739 6.6502 6.6507 11.7068 11.7087 12.3175 12.3197 13.5372 13.5406 k = 0.3875 0.1949 0.6124 ( 5756 PWs) bands (ev): -38.9797 -38.9797 -3.1069 -3.1056 -0.8620 -0.8569 -0.7312 -0.7204 -0.5252 -0.5226 -0.4633 -0.4558 -0.2308 -0.2203 1.9467 1.9480 2.8493 2.8524 4.5202 4.5216 6.5942 6.5945 11.7524 11.7545 12.3617 12.3634 13.4419 13.4454 k = 0.3812 0.2057 0.6124 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.1075 -3.1062 -0.8619 -0.8568 -0.7312 -0.7204 -0.5252 -0.5227 -0.4631 -0.4555 -0.2314 -0.2210 1.9435 1.9448 2.8475 2.8506 4.5502 4.5518 6.5591 6.5593 11.7779 11.7802 12.3981 12.3996 13.3765 13.3801 k = 0.3750 0.2165 0.6124 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.1077 -3.1064 -0.8619 -0.8568 -0.7312 -0.7204 -0.5252 -0.5227 -0.4630 -0.4554 -0.2316 -0.2213 1.9424 1.9437 2.8470 2.8500 4.5605 4.5621 6.5472 6.5473 11.7861 11.7884 12.4124 12.4138 13.3528 13.3564 k = 0.3750 0.2165 0.6124 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.1077 -3.1064 -0.8619 -0.8568 -0.7312 -0.7204 -0.5252 -0.5227 -0.4630 -0.4554 -0.2316 -0.2213 1.9424 1.9437 2.8470 2.8500 4.5605 4.5621 6.5472 6.5473 11.7861 11.7884 12.4124 12.4138 13.3528 13.3564 k = 0.3685 0.2128 0.6018 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.1032 -3.1019 -0.8638 -0.8583 -0.7351 -0.7247 -0.5276 -0.5252 -0.4654 -0.4576 -0.2445 -0.2343 1.8795 1.8806 2.8864 2.8895 4.6155 4.6171 6.6584 6.6584 11.8020 11.8037 12.2755 12.2768 13.3590 13.3616 k = 0.3621 0.2090 0.5913 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.1000 -3.0987 -0.8658 -0.8600 -0.7393 -0.7293 -0.5302 -0.5277 -0.4677 -0.4598 -0.2579 -0.2481 1.8225 1.8236 2.9280 2.9311 4.6724 4.6741 6.7679 6.7680 11.7951 11.7960 12.1406 12.1417 13.3940 13.3953 k = 0.3556 0.2053 0.5807 ( 5742 PWs) bands (ev): -38.9797 -38.9797 -3.0981 -3.0968 -0.8679 -0.8617 -0.7436 -0.7343 -0.5328 -0.5303 -0.4700 -0.4620 -0.2716 -0.2623 1.7719 1.7729 2.9715 2.9746 4.7313 4.7330 6.8759 6.8760 11.7654 11.7655 12.0083 12.0091 13.4565 13.4572 k = 0.3491 0.2016 0.5701 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.0979 -3.0966 -0.8701 -0.8635 -0.7481 -0.7397 -0.5356 -0.5330 -0.4724 -0.4642 -0.2857 -0.2769 1.7277 1.7286 3.0168 3.0200 4.7920 4.7938 6.9824 6.9826 11.7143 11.7152 11.8791 11.8795 13.5410 13.5445 k = 0.3427 0.1978 0.5596 ( 5756 PWs) bands (ev): -38.9797 -38.9797 -3.0995 -3.0982 -0.8724 -0.8653 -0.7529 -0.7455 -0.5386 -0.5358 -0.4747 -0.4663 -0.2997 -0.2917 1.6900 1.6908 3.0640 3.0672 4.8543 4.8561 7.0875 7.0878 11.6452 11.6473 11.7539 11.7542 13.6404 13.6487 k = 0.3362 0.1941 0.5490 ( 5750 PWs) bands (ev): -38.9797 -38.9797 -3.1030 -3.1018 -0.8747 -0.8672 -0.7578 -0.7516 -0.5416 -0.5386 -0.4771 -0.4685 -0.3137 -0.3064 1.6590 1.6596 3.1129 3.1161 4.9181 4.9200 7.1916 7.1919 11.5603 11.5638 11.6344 11.6355 13.7350 13.7526 k = 0.3297 0.1904 0.5385 ( 5750 PWs) bands (ev): -38.9797 -38.9797 -3.1087 -3.1075 -0.8771 -0.8691 -0.7629 -0.7581 -0.5448 -0.5413 -0.4796 -0.4706 -0.3273 -0.3209 1.6345 1.6350 3.1635 3.1667 4.9833 4.9853 7.2946 7.2951 11.4609 11.4653 11.5234 11.5251 13.7759 13.8008 k = 0.3233 0.1866 0.5279 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.1167 -3.1155 -0.8795 -0.8711 -0.7681 -0.7648 -0.5481 -0.5441 -0.4820 -0.4728 -0.3404 -0.3350 1.6165 1.6170 3.2157 3.2190 5.0498 5.0518 7.3968 7.3974 11.3522 11.3565 11.4194 11.4207 13.7403 13.7602 k = 0.3168 0.1829 0.5173 ( 5746 PWs) bands (ev): -38.9798 -38.9797 -3.1271 -3.1260 -0.8820 -0.8731 -0.7735 -0.7718 -0.5514 -0.5468 -0.4845 -0.4749 -0.3529 -0.3485 1.6050 1.6054 3.2695 3.2728 5.1172 5.1192 7.4984 7.4991 11.2407 11.2447 11.3171 11.3179 13.6713 13.6868 k = 0.3103 0.1792 0.5068 ( 5750 PWs) bands (ev): -38.9798 -38.9798 -3.1400 -3.1390 -0.8844 -0.8751 -0.7789 -0.7789 -0.5548 -0.5495 -0.4871 -0.4770 -0.3647 -0.3612 1.5999 1.6001 3.3248 3.3281 5.1854 5.1876 7.5994 7.6002 11.1301 11.1339 11.2141 11.2146 13.5920 13.6051 k = 0.3039 0.1754 0.4962 ( 5750 PWs) bands (ev): -38.9798 -38.9798 -3.1555 -3.1546 -0.8867 -0.8770 -0.7859 -0.7843 -0.5582 -0.5520 -0.4896 -0.4791 -0.3756 -0.3730 1.6010 1.6012 3.3817 3.3849 5.2543 5.2565 7.7001 7.7010 11.0220 11.0258 11.1104 11.1106 13.5092 13.5209 k = 0.2974 0.1717 0.4857 ( 5760 PWs) bands (ev): -38.9798 -38.9798 -3.1737 -3.1728 -0.8890 -0.8789 -0.7929 -0.7897 -0.5614 -0.5544 -0.4922 -0.4812 -0.3856 -0.3839 1.6082 1.6083 3.4399 3.4431 5.3236 5.3258 7.8006 7.8016 10.9173 10.9210 11.0061 11.0062 13.4253 13.4361 k = 0.2909 0.1680 0.4751 ( 5752 PWs) bands (ev): -38.9798 -38.9798 -3.1944 -3.1937 -0.8912 -0.8808 -0.7997 -0.7950 -0.5645 -0.5566 -0.4947 -0.4832 -0.3947 -0.3938 1.6213 1.6214 3.4996 3.5027 5.3929 5.3952 7.9011 7.9022 10.8162 10.8200 10.9017 10.9020 13.3413 13.3515 k = 0.2845 0.1642 0.4646 ( 5762 PWs) bands (ev): -38.9798 -38.9798 -3.2178 -3.2171 -0.8933 -0.8826 -0.8063 -0.8002 -0.5673 -0.5586 -0.4972 -0.4852 -0.4030 -0.4028 1.6402 1.6403 3.5605 3.5637 5.4622 5.4645 8.0016 8.0028 10.7189 10.7230 10.7980 10.7985 13.2577 13.2675 k = 0.2780 0.1605 0.4540 ( 5760 PWs) bands (ev): -38.9799 -38.9798 -3.2437 -3.2431 -0.8952 -0.8843 -0.8124 -0.8051 -0.5699 -0.5604 -0.4997 -0.4872 -0.4109 -0.4105 1.6648 1.6649 3.6228 3.6259 5.5311 5.5334 8.1023 8.1037 10.6252 10.6299 10.6957 10.6967 13.1749 13.1843 k = 0.2716 0.1568 0.4434 ( 5764 PWs) bands (ev): -38.9799 -38.9799 -3.2720 -3.2715 -0.8968 -0.8858 -0.8181 -0.8098 -0.5721 -0.5619 -0.5021 -0.4892 -0.4182 -0.4173 1.6949 1.6950 3.6862 3.6893 5.5992 5.6015 8.2033 8.2048 10.5344 10.5398 10.5961 10.5978 13.0929 13.1021 k = 0.2651 0.1530 0.4329 ( 5756 PWs) bands (ev): -38.9799 -38.9799 -3.3026 -3.3021 -0.8983 -0.8871 -0.8233 -0.8143 -0.5739 -0.5631 -0.5043 -0.4912 -0.4247 -0.4235 1.7304 1.7305 3.7509 3.7539 5.6662 5.6686 8.3047 8.3063 10.4444 10.4506 10.5022 10.5046 13.0121 13.0211 k = 0.2586 0.1493 0.4223 ( 5764 PWs) bands (ev): -38.9799 -38.9799 -3.3353 -3.3349 -0.8994 -0.8883 -0.8281 -0.8185 -0.5752 -0.5641 -0.5065 -0.4931 -0.4306 -0.4291 1.7711 1.7712 3.8166 3.8196 5.7318 5.7342 8.4065 8.4083 10.3525 10.3589 10.4177 10.4203 12.9325 12.9413 k = 0.2522 0.1456 0.4118 ( 5756 PWs) bands (ev): -38.9799 -38.9799 -3.3700 -3.3696 -0.9004 -0.8892 -0.8323 -0.8224 -0.5762 -0.5647 -0.5086 -0.4949 -0.4359 -0.4343 1.8170 1.8170 3.8834 3.8863 5.7956 5.7980 8.5088 8.5106 10.2580 10.2639 10.3440 10.3461 12.8542 12.8628 k = 0.2457 0.1418 0.4012 ( 5756 PWs) bands (ev): -38.9800 -38.9800 -3.4064 -3.4061 -0.9010 -0.8898 -0.8361 -0.8260 -0.5767 -0.5651 -0.5105 -0.4967 -0.4407 -0.4391 1.8678 1.8678 3.9512 3.9540 5.8572 5.8596 8.6116 8.6134 10.1622 10.1677 10.2798 10.2815 12.7772 12.7857 k = 0.2392 0.1381 0.3907 ( 5756 PWs) bands (ev): -38.9800 -38.9800 -3.4444 -3.4441 -0.9013 -0.8902 -0.8394 -0.8293 -0.5768 -0.5652 -0.5123 -0.4985 -0.4451 -0.4435 1.9234 1.9235 4.0199 4.0227 5.9162 5.9186 8.7147 8.7165 10.0665 10.0718 10.2241 10.2254 12.7018 12.7101 k = 0.2328 0.1344 0.3801 ( 5753 PWs) bands (ev): -38.9800 -38.9800 -3.4837 -3.4835 -0.9014 -0.8904 -0.8423 -0.8324 -0.5765 -0.5650 -0.5140 -0.5002 -0.4491 -0.4477 1.9838 1.9839 4.0895 4.0921 5.9722 5.9746 8.8179 8.8197 9.9718 9.9771 10.1764 10.1776 12.6279 12.6361 k = 0.2263 0.1307 0.3695 ( 5749 PWs) bands (ev): -38.9800 -38.9800 -3.5241 -3.5239 -0.9012 -0.8903 -0.8448 -0.8352 -0.5758 -0.5645 -0.5155 -0.5018 -0.4529 -0.4516 2.0488 2.0490 4.1598 4.1624 6.0247 6.0271 8.9209 8.9224 9.8790 9.8847 10.1370 10.1382 12.5556 12.5636 k = 0.2198 0.1269 0.3590 ( 5755 PWs) bands (ev): -38.9801 -38.9801 -3.5655 -3.5653 -0.9008 -0.8900 -0.8470 -0.8378 -0.5747 -0.5638 -0.5169 -0.5034 -0.4563 -0.4553 2.1183 2.1185 4.2308 4.2333 6.0735 6.0759 9.0227 9.0236 9.7892 9.7956 10.1060 10.1072 12.4850 12.4928 k = 0.2134 0.1232 0.3484 ( 5749 PWs) bands (ev): -38.9801 -38.9801 -3.6075 -3.6073 -0.9002 -0.8894 -0.8489 -0.8402 -0.5733 -0.5629 -0.5181 -0.5049 -0.4596 -0.4589 2.1921 2.1925 4.3024 4.3048 6.1182 6.1205 9.1211 9.1213 9.7045 9.7121 10.0836 10.0849 12.4161 12.4237 k = 0.2069 0.1195 0.3379 ( 5757 PWs) bands (ev): -38.9801 -38.9801 -3.6500 -3.6499 -0.8994 -0.8887 -0.8506 -0.8424 -0.5716 -0.5617 -0.5192 -0.5063 -0.4627 -0.4623 2.2702 2.2707 4.3745 4.3768 6.1583 6.1606 9.2087 9.2110 9.6304 9.6404 10.0700 10.0715 12.3489 12.3564 k = 0.2004 0.1157 0.3273 ( 5763 PWs) bands (ev): -38.9801 -38.9801 -3.6928 -3.6927 -0.8984 -0.8878 -0.8520 -0.8444 -0.5696 -0.5604 -0.5202 -0.5076 -0.4656 -0.4656 2.3525 2.3530 4.4470 4.4492 6.1939 6.1961 9.2699 9.2756 9.5832 9.5969 10.0653 10.0670 12.2836 12.2908 k = 0.1940 0.1120 0.3167 ( 5761 PWs) bands (ev): -38.9802 -38.9802 -3.7357 -3.7356 -0.8973 -0.8868 -0.8533 -0.8462 -0.5674 -0.5589 -0.5211 -0.5089 -0.4687 -0.4684 2.4388 2.4393 4.5199 4.5219 6.2245 6.2267 9.2766 9.2838 9.5938 9.6094 10.0696 10.0717 12.2202 12.2271 k = 0.1875 0.1083 0.3062 ( 5761 PWs) bands (ev): -38.9802 -38.9802 -3.7785 -3.7784 -0.8961 -0.8856 -0.8543 -0.8479 -0.5651 -0.5572 -0.5218 -0.5102 -0.4718 -0.4710 2.5289 2.5296 4.5929 4.5949 6.2502 6.2523 9.2310 9.2367 9.6612 9.6756 10.0828 10.0853 12.1587 12.1653 k = 0.1810 0.1045 0.2956 ( 5767 PWs) bands (ev): -38.9802 -38.9802 -3.8210 -3.8210 -0.8948 -0.8844 -0.8553 -0.8495 -0.5625 -0.5554 -0.5225 -0.5113 -0.4748 -0.4735 2.6229 2.6236 4.6660 4.6679 6.2710 6.2730 9.1613 9.1654 9.7537 9.7672 10.1049 10.1079 12.0992 12.1055 k = 0.1746 0.1008 0.2851 ( 5771 PWs) bands (ev): -38.9803 -38.9803 -3.8632 -3.8631 -0.8934 -0.8832 -0.8561 -0.8509 -0.5599 -0.5534 -0.5230 -0.5124 -0.4777 -0.4760 2.7205 2.7212 4.7391 4.7409 6.2869 6.2888 9.0822 9.0853 9.8556 9.8687 10.1355 10.1393 12.0416 12.0476 k = 0.1681 0.0971 0.2745 ( 5767 PWs) bands (ev): -38.9803 -38.9803 -3.9048 -3.9048 -0.8920 -0.8819 -0.8568 -0.8523 -0.5571 -0.5514 -0.5235 -0.5135 -0.4804 -0.4783 2.8216 2.8224 4.8121 4.8138 6.2981 6.3000 8.9992 9.0016 9.9611 9.9743 10.1745 10.1791 11.9862 11.9917 k = 0.1616 0.0933 0.2640 ( 5777 PWs) bands (ev): -38.9803 -38.9803 -3.9457 -3.9457 -0.8905 -0.8806 -0.8574 -0.8535 -0.5543 -0.5492 -0.5239 -0.5145 -0.4831 -0.4805 2.9262 2.9270 4.8847 4.8863 6.3049 6.3067 8.9142 8.9162 10.0674 10.0813 10.2216 10.2275 11.9328 11.9378 k = 0.1552 0.0896 0.2534 ( 5779 PWs) bands (ev): -38.9804 -38.9804 -3.9858 -3.9858 -0.8891 -0.8793 -0.8580 -0.8547 -0.5515 -0.5470 -0.5242 -0.5154 -0.4856 -0.4826 3.0340 3.0348 4.9569 4.9584 6.3076 6.3093 8.8280 8.8297 10.1721 10.1871 10.2772 10.2847 11.8816 11.8861 k = 0.1487 0.0859 0.2428 ( 5783 PWs) bands (ev): -38.9804 -38.9804 -4.0250 -4.0250 -0.8876 -0.8780 -0.8585 -0.8558 -0.5486 -0.5447 -0.5245 -0.5163 -0.4881 -0.4846 3.1449 3.1458 5.0285 5.0299 6.3066 6.3081 8.7410 8.7425 10.2717 10.2874 10.3441 10.3526 11.8326 11.8364 k = 0.1422 0.0821 0.2323 ( 5779 PWs) bands (ev): -38.9804 -38.9804 -4.0632 -4.0631 -0.8861 -0.8768 -0.8590 -0.8568 -0.5457 -0.5424 -0.5247 -0.5171 -0.4904 -0.4865 3.2589 3.2598 5.0993 5.1006 6.3021 6.3036 8.6532 8.6545 10.3615 10.3734 10.4290 10.4343 11.7857 11.7889 k = 0.1358 0.0784 0.2217 ( 5775 PWs) bands (ev): -38.9804 -38.9804 -4.1002 -4.1002 -0.8847 -0.8756 -0.8595 -0.8578 -0.5429 -0.5401 -0.5248 -0.5179 -0.4926 -0.4883 3.3757 3.3766 5.1691 5.1704 6.2948 6.2961 8.5646 8.5658 10.4420 10.4487 10.5267 10.5273 11.7412 11.7436 k = 0.1293 0.0747 0.2112 ( 5769 PWs) bands (ev): -38.9805 -38.9805 -4.1360 -4.1359 -0.8833 -0.8744 -0.8599 -0.8587 -0.5402 -0.5378 -0.5250 -0.5186 -0.4946 -0.4899 3.4952 3.4961 5.2379 5.2391 6.2849 6.2861 8.4750 8.4761 10.5187 10.5221 10.6241 10.6260 11.6990 11.7005 k = 0.1228 0.0709 0.2006 ( 5773 PWs) bands (ev): -38.9805 -38.9805 -4.1704 -4.1704 -0.8819 -0.8734 -0.8604 -0.8596 -0.5376 -0.5355 -0.5251 -0.5192 -0.4965 -0.4915 3.6174 3.6183 5.3053 5.3064 6.2729 6.2741 8.3843 8.3853 10.5942 10.5957 10.7197 10.7227 11.6591 11.6595 k = 0.1164 0.0672 0.1900 ( 5773 PWs) bands (ev): -38.9805 -38.9805 -4.2035 -4.2035 -0.8806 -0.8723 -0.8608 -0.8604 -0.5351 -0.5333 -0.5251 -0.5197 -0.4982 -0.4929 3.7419 3.7428 5.3712 5.3722 6.2592 6.2603 8.2923 8.2932 10.6689 10.6690 10.8113 10.8146 11.6208 11.6215 k = 0.1099 0.0635 0.1795 ( 5781 PWs) bands (ev): -38.9806 -38.9806 -4.2352 -4.2352 -0.8793 -0.8714 -0.8612 -0.8611 -0.5329 -0.5312 -0.5251 -0.5201 -0.4997 -0.4942 3.8688 3.8696 5.4353 5.4363 6.2443 6.2453 8.1987 8.1995 10.7408 10.7417 10.8970 10.9000 11.5843 11.5863 k = 0.1034 0.0597 0.1689 ( 5781 PWs) bands (ev): -38.9806 -38.9806 -4.2653 -4.2653 -0.8781 -0.8705 -0.8618 -0.8616 -0.5310 -0.5296 -0.5247 -0.5201 -0.5011 -0.4955 3.9978 3.9986 5.4975 5.4984 6.2284 6.2293 8.1034 8.1042 10.8100 10.8117 10.9751 10.9773 11.5499 11.5535 k = 0.0970 0.0560 0.1584 ( 5785 PWs) bands (ev): -38.9806 -38.9806 -4.2939 -4.2939 -0.8769 -0.8698 -0.8625 -0.8620 -0.5296 -0.5285 -0.5238 -0.5198 -0.5023 -0.4966 4.1287 4.1295 5.5574 5.5583 6.2119 6.2128 8.0062 8.0069 10.8751 10.8774 11.0442 11.0451 11.5177 11.5229 k = 0.0905 0.0523 0.1478 ( 5783 PWs) bands (ev): -38.9806 -38.9806 -4.3208 -4.3208 -0.8758 -0.8690 -0.8631 -0.8624 -0.5288 -0.5282 -0.5222 -0.5189 -0.5033 -0.4976 4.2614 4.2622 5.6150 5.6158 6.1953 6.1961 7.9068 7.9074 10.9350 10.9378 11.1022 11.1031 11.4875 11.4943 k = 0.0841 0.0485 0.1373 ( 5783 PWs) bands (ev): -38.9807 -38.9807 -4.3461 -4.3461 -0.8747 -0.8684 -0.8636 -0.8628 -0.5285 -0.5282 -0.5204 -0.5177 -0.5041 -0.4985 4.3957 4.3964 5.6699 5.6707 6.1786 6.1794 7.8051 7.8056 10.9888 10.9920 11.1479 11.1508 11.4591 11.4676 k = 0.0776 0.0448 0.1267 ( 5779 PWs) bands (ev): -38.9807 -38.9807 -4.3696 -4.3696 -0.8738 -0.8679 -0.8641 -0.8632 -0.5286 -0.5285 -0.5186 -0.5162 -0.5047 -0.4993 4.5314 4.5321 5.7219 5.7226 6.1623 6.1630 7.7008 7.7014 11.0359 11.0393 11.1823 11.1874 11.4323 11.4422 k = 0.0711 0.0411 0.1161 ( 5789 PWs) bands (ev): -38.9807 -38.9807 -4.3914 -4.3914 -0.8728 -0.8674 -0.8646 -0.8636 -0.5288 -0.5288 -0.5167 -0.5146 -0.5052 -0.5000 4.6683 4.6689 5.7708 5.7715 6.1466 6.1472 7.5940 7.5945 11.0761 11.0797 11.2063 11.2133 11.4068 11.4176 k = 0.0647 0.0373 0.1056 ( 5793 PWs) bands (ev): -38.9807 -38.9807 -4.4114 -4.4114 -0.8720 -0.8670 -0.8650 -0.8640 -0.5292 -0.5292 -0.5149 -0.5131 -0.5056 -0.5007 4.8061 4.8067 5.8162 5.8169 6.1316 6.1322 7.4845 7.4849 11.1098 11.1134 11.2215 11.2300 11.3822 11.3935 k = 0.0582 0.0336 0.0950 ( 5789 PWs) bands (ev): -38.9807 -38.9807 -4.4296 -4.4296 -0.8712 -0.8667 -0.8654 -0.8643 -0.5296 -0.5296 -0.5133 -0.5116 -0.5059 -0.5013 4.9446 4.9452 5.8580 5.8586 6.1177 6.1183 7.3723 7.3727 11.1373 11.1408 11.2299 11.2392 11.3583 11.3693 k = 0.0517 0.0299 0.0845 ( 5773 PWs) bands (ev): -38.9807 -38.9807 -4.4460 -4.4460 -0.8704 -0.8664 -0.8657 -0.8647 -0.5300 -0.5300 -0.5117 -0.5102 -0.5060 -0.5019 5.0836 5.0841 5.8959 5.8965 6.1051 6.1056 7.2574 7.2578 11.1594 11.1627 11.2334 11.2429 11.3350 11.3453 k = 0.0453 0.0261 0.0739 ( 5777 PWs) bands (ev): -38.9808 -38.9808 -4.4605 -4.4605 -0.8698 -0.8662 -0.8660 -0.8650 -0.5304 -0.5304 -0.5103 -0.5089 -0.5061 -0.5024 5.2225 5.2230 5.9296 5.9301 6.0939 6.0944 7.1400 7.1403 11.1767 11.1798 11.2339 11.2429 11.3126 11.3217 k = 0.0388 0.0224 0.0633 ( 5781 PWs) bands (ev): -38.9808 -38.9808 -4.4730 -4.4730 -0.8691 -0.8662 -0.8661 -0.8653 -0.5308 -0.5308 -0.5090 -0.5078 -0.5060 -0.5028 5.3611 5.3615 5.9588 5.9593 6.0845 6.0849 7.0204 7.0207 11.1901 11.1928 11.2327 11.2406 11.2916 11.2991 k = 0.0323 0.0187 0.0528 ( 5785 PWs) bands (ev): -38.9808 -38.9808 -4.4837 -4.4837 -0.8686 -0.8664 -0.8661 -0.8656 -0.5311 -0.5311 -0.5079 -0.5069 -0.5060 -0.5033 5.4987 5.4990 5.9831 5.9835 6.0772 6.0776 6.8990 6.8992 11.2000 11.2025 11.2307 11.2373 11.2726 11.2785 k = 0.0259 0.0149 0.0422 ( 5785 PWs) bands (ev): -38.9808 -38.9808 -4.4925 -4.4925 -0.8681 -0.8665 -0.8661 -0.8658 -0.5314 -0.5314 -0.5070 -0.5061 -0.5058 -0.5037 5.6341 5.6344 6.0022 6.0026 6.0725 6.0729 6.7765 6.7766 11.2069 11.2091 11.2289 11.2338 11.2563 11.2605 k = 0.0194 0.0112 0.0317 ( 5781 PWs) bands (ev): -38.9808 -38.9808 -4.4993 -4.4993 -0.8676 -0.8666 -0.8662 -0.8660 -0.5316 -0.5316 -0.5062 -0.5056 -0.5056 -0.5040 5.7655 5.7657 6.0160 6.0163 6.0707 6.0710 6.6546 6.6546 11.2112 11.2129 11.2277 11.2307 11.2435 11.2459 k = 0.0129 0.0075 0.0211 ( 5777 PWs) bands (ev): -38.9808 -38.9808 -4.5042 -4.5042 -0.8672 -0.8666 -0.8664 -0.8661 -0.5318 -0.5318 -0.5057 -0.5054 -0.5052 -0.5044 5.8872 5.8874 6.0268 6.0270 6.0714 6.0715 6.5369 6.5370 11.2131 11.2140 11.2274 11.2289 11.2347 11.2354 k = 0.0065 0.0037 0.0106 ( 5769 PWs) bands (ev): -38.9808 -38.9808 -4.5071 -4.5071 -0.8669 -0.8666 -0.8665 -0.8663 -0.5319 -0.5319 -0.5053 -0.5052 -0.5050 -0.5047 5.9773 5.9774 6.0463 6.0464 6.0729 6.0730 6.4352 6.4352 11.2132 11.2134 11.2277 11.2282 11.2296 11.2297 k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -38.9808 -38.9808 -4.5081 -4.5081 -0.8666 -0.8666 -0.8666 -0.8666 -0.5319 -0.5319 -0.5050 -0.5050 -0.5050 -0.5050 6.0004 6.0004 6.0736 6.0736 6.0736 6.0736 6.3872 6.3872 11.2129 11.2129 11.2280 11.2280 11.2280 11.2280 k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -38.9808 -38.9808 -4.5081 -4.5081 -0.8666 -0.8666 -0.8666 -0.8666 -0.5319 -0.5319 -0.5050 -0.5050 -0.5050 -0.5050 6.0004 6.0004 6.0736 6.0736 6.0736 6.0736 6.3872 6.3872 11.2129 11.2129 11.2280 11.2280 11.2280 11.2280 k = 0.0104 0.0060 0.0043 ( 5769 PWs) bands (ev): -38.9808 -38.9808 -4.5071 -4.5071 -0.8669 -0.8665 -0.8665 -0.8663 -0.5319 -0.5319 -0.5053 -0.5051 -0.5051 -0.5047 5.9776 5.9776 6.0469 6.0469 6.0734 6.0734 6.4339 6.4339 11.2134 11.2134 11.2280 11.2287 11.2291 11.2291 k = 0.0208 0.0120 0.0085 ( 5775 PWs) bands (ev): -38.9808 -38.9808 -4.5043 -4.5043 -0.8672 -0.8665 -0.8665 -0.8661 -0.5318 -0.5318 -0.5056 -0.5053 -0.5053 -0.5043 5.8873 5.8873 6.0300 6.0300 6.0726 6.0728 6.5329 6.5329 11.2145 11.2145 11.2287 11.2301 11.2326 11.2326 k = 0.0312 0.0180 0.0128 ( 5781 PWs) bands (ev): -38.9808 -38.9808 -4.4995 -4.4995 -0.8676 -0.8664 -0.8664 -0.8660 -0.5317 -0.5317 -0.5059 -0.5058 -0.5058 -0.5040 5.7642 5.7642 6.0255 6.0255 6.0714 6.0716 6.6468 6.6468 11.2158 11.2158 11.2299 11.2320 11.2387 11.2387 k = 0.0417 0.0241 0.0170 ( 5781 PWs) bands (ev): -38.9808 -38.9808 -4.4929 -4.4929 -0.8681 -0.8662 -0.8662 -0.8659 -0.5314 -0.5314 -0.5064 -0.5064 -0.5061 -0.5036 5.6303 5.6303 6.0229 6.0229 6.0698 6.0701 6.7641 6.7641 11.2167 11.2167 11.2313 11.2340 11.2471 11.2471 k = 0.0521 0.0301 0.0213 ( 5781 PWs) bands (ev): -38.9808 -38.9808 -4.4844 -4.4844 -0.8686 -0.8660 -0.8660 -0.8659 -0.5312 -0.5312 -0.5072 -0.5072 -0.5063 -0.5033 5.4911 5.4911 6.0207 6.0207 6.0677 6.0681 6.8811 6.8811 11.2168 11.2168 11.2324 11.2358 11.2576 11.2576 k = 0.0625 0.0361 0.0255 ( 5775 PWs) bands (ev): -38.9808 -38.9808 -4.4739 -4.4739 -0.8692 -0.8660 -0.8658 -0.8658 -0.5309 -0.5309 -0.5081 -0.5081 -0.5065 -0.5029 5.3488 5.3488 6.0183 6.0183 6.0653 6.0657 6.9961 6.9961 11.2155 11.2155 11.2326 11.2366 11.2697 11.2697 k = 0.0729 0.0421 0.0298 ( 5787 PWs) bands (ev): -38.9808 -38.9808 -4.4617 -4.4617 -0.8698 -0.8661 -0.8655 -0.8655 -0.5305 -0.5305 -0.5092 -0.5092 -0.5067 -0.5025 5.2044 5.2044 6.0158 6.0158 6.0625 6.0630 7.1083 7.1083 11.2122 11.2122 11.2312 11.2359 11.2828 11.2828 k = 0.0833 0.0481 0.0340 ( 5781 PWs) bands (ev): -38.9808 -38.9808 -4.4476 -4.4476 -0.8705 -0.8663 -0.8652 -0.8652 -0.5301 -0.5301 -0.5103 -0.5103 -0.5068 -0.5021 5.0584 5.0584 6.0131 6.0131 6.0593 6.0599 7.2175 7.2175 11.2060 11.2060 11.2273 11.2327 11.2962 11.2962 k = 0.0938 0.0541 0.0383 ( 5784 PWs) bands (ev): -38.9807 -38.9807 -4.4316 -4.4316 -0.8712 -0.8666 -0.8649 -0.8649 -0.5298 -0.5298 -0.5116 -0.5116 -0.5069 -0.5017 4.9113 4.9113 6.0102 6.0102 6.0560 6.0566 7.3232 7.3232 11.1960 11.1960 11.2202 11.2261 11.3092 11.3092 k = 0.1042 0.0601 0.0425 ( 5790 PWs) bands (ev): -38.9807 -38.9807 -4.4138 -4.4138 -0.8720 -0.8670 -0.8646 -0.8646 -0.5295 -0.5295 -0.5129 -0.5129 -0.5070 -0.5012 4.7635 4.7635 6.0072 6.0072 6.0524 6.0531 7.4253 7.4253 11.1813 11.1813 11.2088 11.2152 11.3211 11.3211 k = 0.1146 0.0662 0.0468 ( 5778 PWs) bands (ev): -38.9807 -38.9807 -4.3943 -4.3943 -0.8729 -0.8674 -0.8643 -0.8643 -0.5293 -0.5293 -0.5142 -0.5142 -0.5070 -0.5008 4.6153 4.6153 6.0040 6.0040 6.0486 6.0494 7.5238 7.5238 11.1612 11.1612 11.1922 11.1991 11.3311 11.3311 k = 0.1250 0.0722 0.0510 ( 5772 PWs) bands (ev): -38.9807 -38.9807 -4.3730 -4.3730 -0.8738 -0.8679 -0.8639 -0.8639 -0.5293 -0.5293 -0.5154 -0.5154 -0.5069 -0.5003 4.4669 4.4669 6.0008 6.0008 6.0447 6.0456 7.6186 7.6186 11.1348 11.1348 11.1697 11.1768 11.3386 11.3386 k = 0.1354 0.0782 0.0553 ( 5769 PWs) bands (ev): -38.9807 -38.9807 -4.3499 -4.3499 -0.8747 -0.8685 -0.8636 -0.8636 -0.5295 -0.5295 -0.5164 -0.5164 -0.5068 -0.4998 4.3187 4.3187 5.9976 5.9976 6.0408 6.0417 7.7097 7.7097 11.1019 11.1019 11.1406 11.1480 11.3430 11.3430 k = 0.1458 0.0842 0.0595 ( 5769 PWs) bands (ev): -38.9806 -38.9806 -4.3251 -4.3251 -0.8757 -0.8692 -0.8632 -0.8632 -0.5302 -0.5302 -0.5171 -0.5171 -0.5066 -0.4992 4.1708 4.1708 5.9944 5.9944 6.0368 6.0378 7.7972 7.7972 11.0621 11.0621 11.1047 11.1121 11.3438 11.3438 k = 0.1562 0.0902 0.0638 ( 5769 PWs) bands (ev): -38.9806 -38.9806 -4.2987 -4.2987 -0.8768 -0.8700 -0.8629 -0.8629 -0.5313 -0.5313 -0.5175 -0.5175 -0.5064 -0.4986 4.0235 4.0235 5.9913 5.9913 6.0329 6.0339 7.8811 7.8811 11.0156 11.0156 11.0619 11.0693 11.3407 11.3407 k = 0.1667 0.0962 0.0680 ( 5769 PWs) bands (ev): -38.9806 -38.9806 -4.2706 -4.2706 -0.8779 -0.8708 -0.8626 -0.8626 -0.5328 -0.5328 -0.5174 -0.5174 -0.5061 -0.4980 3.8769 3.8769 5.9882 5.9882 6.0291 6.0301 7.9617 7.9617 10.9628 10.9628 11.0125 11.0198 11.3333 11.3333 k = 0.1771 0.1022 0.0723 ( 5766 PWs) bands (ev): -38.9806 -38.9806 -4.2410 -4.2410 -0.8791 -0.8718 -0.8623 -0.8623 -0.5347 -0.5347 -0.5171 -0.5171 -0.5057 -0.4974 3.7313 3.7313 5.9854 5.9854 6.0254 6.0265 8.0388 8.0388 10.9043 10.9043 10.9572 10.9642 11.3218 11.3218 k = 0.1875 0.1083 0.0765 ( 5774 PWs) bands (ev): -38.9805 -38.9805 -4.2098 -4.2098 -0.8803 -0.8728 -0.8621 -0.8621 -0.5369 -0.5369 -0.5166 -0.5166 -0.5053 -0.4968 3.5868 3.5868 5.9827 5.9827 6.0219 6.0231 8.1128 8.1128 10.8409 10.8409 10.8966 10.9033 11.3062 11.3062 k = 0.1979 0.1143 0.0808 ( 5777 PWs) bands (ev): -38.9805 -38.9805 -4.1772 -4.1772 -0.8815 -0.8739 -0.8619 -0.8619 -0.5393 -0.5393 -0.5159 -0.5159 -0.5048 -0.4961 3.4438 3.4438 5.9803 5.9803 6.0186 6.0198 8.1837 8.1837 10.7735 10.7735 10.8315 10.8379 11.2867 11.2867 k = 0.2083 0.1203 0.0851 ( 5774 PWs) bands (ev): -38.9805 -38.9805 -4.1431 -4.1431 -0.8828 -0.8751 -0.8618 -0.8618 -0.5419 -0.5419 -0.5151 -0.5151 -0.5042 -0.4953 3.3023 3.3023 5.9782 5.9782 6.0156 6.0169 8.2517 8.2517 10.7028 10.7028 10.7629 10.7689 11.2638 11.2638 k = 0.2188 0.1263 0.0893 ( 5774 PWs) bands (ev): -38.9805 -38.9805 -4.1077 -4.1077 -0.8842 -0.8763 -0.8617 -0.8617 -0.5445 -0.5445 -0.5143 -0.5143 -0.5035 -0.4946 3.1625 3.1625 5.9763 5.9763 6.0129 6.0142 8.3169 8.3169 10.6297 10.6297 10.6917 10.6973 11.2376 11.2376 k = 0.2292 0.1323 0.0936 ( 5768 PWs) bands (ev): -38.9804 -38.9804 -4.0710 -4.0710 -0.8855 -0.8776 -0.8617 -0.8617 -0.5473 -0.5473 -0.5134 -0.5134 -0.5028 -0.4938 3.0247 3.0247 5.9748 5.9748 6.0105 6.0118 8.3794 8.3794 10.5550 10.5550 10.6185 10.6237 11.2088 11.2088 k = 0.2396 0.1383 0.0978 ( 5768 PWs) bands (ev): -38.9804 -38.9804 -4.0332 -4.0332 -0.8869 -0.8790 -0.8618 -0.8618 -0.5501 -0.5501 -0.5126 -0.5126 -0.5020 -0.4930 2.8890 2.8890 5.9736 5.9736 6.0085 6.0098 8.4393 8.4393 10.4794 10.4794 10.5441 10.5489 11.1776 11.1776 k = 0.2500 0.1443 0.1021 ( 5756 PWs) bands (ev): -38.9804 -38.9804 -3.9942 -3.9942 -0.8884 -0.8805 -0.8619 -0.8619 -0.5530 -0.5530 -0.5117 -0.5117 -0.5012 -0.4922 2.7556 2.7556 5.9728 5.9728 6.0068 6.0082 8.4968 8.4968 10.4035 10.4035 10.4692 10.4737 11.1447 11.1447 k = 0.2604 0.1504 0.1063 ( 5762 PWs) bands (ev): -38.9803 -38.9803 -3.9543 -3.9543 -0.8898 -0.8820 -0.8622 -0.8622 -0.5559 -0.5559 -0.5109 -0.5109 -0.5003 -0.4914 2.6248 2.6248 5.9724 5.9724 6.0055 6.0069 8.5520 8.5520 10.3277 10.3277 10.3944 10.3985 11.1103 11.1103 k = 0.2708 0.1564 0.1106 ( 5756 PWs) bands (ev): -38.9803 -38.9803 -3.9135 -3.9135 -0.8912 -0.8835 -0.8626 -0.8626 -0.5589 -0.5589 -0.5101 -0.5101 -0.4993 -0.4905 2.4967 2.4967 5.9723 5.9723 6.0046 6.0060 8.6049 8.6049 10.2527 10.2527 10.3201 10.3239 11.0749 11.0749 k = 0.2812 0.1624 0.1148 ( 5750 PWs) bands (ev): -38.9803 -38.9803 -3.8719 -3.8719 -0.8927 -0.8851 -0.8630 -0.8630 -0.5619 -0.5619 -0.5093 -0.5093 -0.4983 -0.4897 2.3715 2.3715 5.9726 5.9726 6.0041 6.0055 8.6556 8.6556 10.1788 10.1788 10.2468 10.2503 11.0389 11.0389 k = 0.2917 0.1684 0.1191 ( 5738 PWs) bands (ev): -38.9802 -38.9802 -3.8298 -3.8298 -0.8941 -0.8867 -0.8636 -0.8636 -0.5649 -0.5649 -0.5086 -0.5086 -0.4973 -0.4888 2.2495 2.2495 5.9733 5.9733 6.0040 6.0054 8.7042 8.7042 10.1063 10.1063 10.1749 10.1781 11.0026 11.0026 k = 0.3021 0.1744 0.1233 ( 5750 PWs) bands (ev): -38.9802 -38.9802 -3.7871 -3.7871 -0.8956 -0.8883 -0.8643 -0.8643 -0.5679 -0.5679 -0.5080 -0.5080 -0.4962 -0.4879 2.1309 2.1309 5.9743 5.9743 6.0042 6.0056 8.7507 8.7507 10.0357 10.0357 10.1048 10.1076 10.9662 10.9662 k = 0.3125 0.1804 0.1276 ( 5735 PWs) bands (ev): -38.9802 -38.9802 -3.7442 -3.7442 -0.8970 -0.8900 -0.8652 -0.8652 -0.5709 -0.5709 -0.5074 -0.5074 -0.4951 -0.4871 2.0160 2.0160 5.9756 5.9756 6.0048 6.0062 8.7951 8.7951 9.9673 9.9673 10.0366 10.0393 10.9302 10.9302 k = 0.3229 0.1864 0.1318 ( 5741 PWs) bands (ev): -38.9802 -38.9802 -3.7012 -3.7012 -0.8984 -0.8916 -0.8661 -0.8661 -0.5739 -0.5739 -0.5070 -0.5070 -0.4940 -0.4862 1.9049 1.9049 5.9772 5.9772 6.0057 6.0070 8.8376 8.8376 9.9012 9.9012 9.9708 9.9732 10.8947 10.8947 k = 0.3333 0.1925 0.1361 ( 5744 PWs) bands (ev): -38.9801 -38.9801 -3.6583 -3.6583 -0.8997 -0.8932 -0.8672 -0.8672 -0.5769 -0.5769 -0.5066 -0.5066 -0.4929 -0.4854 1.7979 1.7979 5.9792 5.9792 6.0069 6.0082 8.8780 8.8780 9.8377 9.8377 9.9075 9.9097 10.8600 10.8600 k = 0.3438 0.1985 0.1403 ( 5741 PWs) bands (ev): -38.9801 -38.9801 -3.6157 -3.6157 -0.9010 -0.8948 -0.8684 -0.8684 -0.5799 -0.5799 -0.5063 -0.5063 -0.4918 -0.4846 1.6954 1.6954 5.9813 5.9813 6.0084 6.0097 8.9163 8.9163 9.7770 9.7770 9.8470 9.8490 10.8263 10.8263 k = 0.3542 0.2045 0.1446 ( 5747 PWs) bands (ev): -38.9801 -38.9801 -3.5737 -3.5737 -0.9023 -0.8964 -0.8698 -0.8698 -0.5829 -0.5829 -0.5061 -0.5061 -0.4907 -0.4839 1.5976 1.5976 5.9836 5.9836 6.0101 6.0113 8.9526 8.9526 9.7194 9.7194 9.7895 9.7913 10.7937 10.7937 k = 0.3646 0.2105 0.1488 ( 5744 PWs) bands (ev): -38.9801 -38.9801 -3.5325 -3.5325 -0.9035 -0.8979 -0.8713 -0.8713 -0.5859 -0.5859 -0.5061 -0.5061 -0.4895 -0.4831 1.5047 1.5047 5.9861 5.9861 6.0120 6.0132 8.9868 8.9868 9.6651 9.6651 9.7352 9.7367 10.7625 10.7625 k = 0.3750 0.2165 0.1531 ( 5738 PWs) bands (ev): -38.9800 -38.9800 -3.4924 -3.4924 -0.9046 -0.8994 -0.8728 -0.8728 -0.5888 -0.5888 -0.5061 -0.5061 -0.4885 -0.4825 1.4172 1.4172 5.9887 5.9887 6.0140 6.0151 9.0188 9.0188 9.6142 9.6142 9.6841 9.6855 10.7329 10.7329 k = 0.3854 0.2225 0.1573 ( 5738 PWs) bands (ev): -38.9800 -38.9800 -3.4538 -3.4538 -0.9056 -0.9008 -0.8745 -0.8745 -0.5916 -0.5916 -0.5062 -0.5062 -0.4874 -0.4818 1.3352 1.3352 5.9914 5.9914 6.0162 6.0172 9.0486 9.0486 9.5668 9.5668 9.6366 9.6378 10.7049 10.7049 k = 0.3958 0.2285 0.1616 ( 5720 PWs) bands (ev): -38.9800 -38.9800 -3.4169 -3.4169 -0.9066 -0.9022 -0.8763 -0.8763 -0.5944 -0.5944 -0.5064 -0.5064 -0.4864 -0.4813 1.2591 1.2591 5.9941 5.9941 6.0183 6.0193 9.0760 9.0760 9.5233 9.5233 9.5927 9.5938 10.6788 10.6788 k = 0.4062 0.2345 0.1659 ( 5720 PWs) bands (ev): -38.9800 -38.9800 -3.3820 -3.3820 -0.9075 -0.9034 -0.8781 -0.8781 -0.5971 -0.5971 -0.5066 -0.5066 -0.4854 -0.4808 1.1892 1.1892 5.9967 5.9967 6.0205 6.0214 9.1010 9.1010 9.4836 9.4836 9.5525 9.5535 10.6546 10.6546 k = 0.4167 0.2406 0.1701 ( 5732 PWs) bands (ev): -38.9800 -38.9800 -3.3496 -3.3496 -0.9082 -0.9046 -0.8799 -0.8799 -0.5997 -0.5997 -0.5069 -0.5069 -0.4845 -0.4803 1.1258 1.1258 5.9992 5.9992 6.0226 6.0234 9.1234 9.1234 9.4481 9.4481 9.5163 9.5171 10.6326 10.6326 k = 0.4271 0.2466 0.1744 ( 5717 PWs) bands (ev): -38.9800 -38.9800 -3.3199 -3.3199 -0.9089 -0.9057 -0.8817 -0.8817 -0.6021 -0.6021 -0.5072 -0.5072 -0.4836 -0.4800 1.0691 1.0691 6.0015 6.0015 6.0246 6.0253 9.1431 9.1431 9.4167 9.4167 9.4840 9.4847 10.6128 10.6128 k = 0.4375 0.2526 0.1786 ( 5723 PWs) bands (ev): -38.9799 -38.9799 -3.2933 -3.2933 -0.9094 -0.9067 -0.8834 -0.8834 -0.6043 -0.6043 -0.5076 -0.5076 -0.4829 -0.4797 1.0194 1.0194 6.0037 6.0037 6.0265 6.0271 9.1600 9.1600 9.3898 9.3898 9.4559 9.4565 10.5953 10.5953 k = 0.4479 0.2586 0.1829 ( 5711 PWs) bands (ev): -38.9799 -38.9799 -3.2701 -3.2701 -0.9099 -0.9076 -0.8850 -0.8850 -0.6063 -0.6063 -0.5079 -0.5079 -0.4821 -0.4795 0.9770 0.9770 6.0056 6.0056 6.0281 6.0286 9.1740 9.1740 9.3674 9.3674 9.4319 9.4324 10.5804 10.5804 k = 0.4583 0.2646 0.1871 ( 5711 PWs) bands (ev): -38.9799 -38.9799 -3.2507 -3.2507 -0.9102 -0.9084 -0.8865 -0.8865 -0.6080 -0.6080 -0.5082 -0.5082 -0.4815 -0.4793 0.9419 0.9419 6.0072 6.0072 6.0295 6.0300 9.1849 9.1849 9.3496 9.3496 9.4122 9.4126 10.5679 10.5679 k = 0.4688 0.2706 0.1914 ( 5711 PWs) bands (ev): -38.9799 -38.9799 -3.2353 -3.2353 -0.9104 -0.9090 -0.8876 -0.8876 -0.6093 -0.6093 -0.5085 -0.5085 -0.4809 -0.4793 0.9145 0.9145 6.0085 6.0085 6.0307 6.0310 9.1929 9.1929 9.3363 9.3363 9.3968 9.3971 10.5582 10.5582 k = 0.4792 0.2766 0.1956 ( 5708 PWs) bands (ev): -38.9799 -38.9799 -3.2241 -3.2241 -0.9105 -0.9096 -0.8885 -0.8885 -0.6103 -0.6103 -0.5087 -0.5087 -0.4804 -0.4794 0.8949 0.8949 6.0094 6.0094 6.0316 6.0318 9.1981 9.1981 9.3273 9.3273 9.3858 9.3860 10.5512 10.5512 k = 0.4896 0.2827 0.1999 ( 5717 PWs) bands (ev): -38.9799 -38.9799 -3.2173 -3.2173 -0.9104 -0.9100 -0.8891 -0.8891 -0.6109 -0.6109 -0.5088 -0.5088 -0.4800 -0.4795 0.8830 0.8830 6.0100 6.0100 6.0321 6.0322 9.2010 9.2010 9.3221 9.3221 9.3792 9.3793 10.5469 10.5469 k = 0.5000 0.2887 0.2041 ( 5720 PWs) bands (ev): -38.9799 -38.9799 -3.2150 -3.2150 -0.9103 -0.9103 -0.8892 -0.8892 -0.6112 -0.6112 -0.5088 -0.5088 -0.4797 -0.4797 0.8791 0.8791 6.0102 6.0102 6.0323 6.0323 9.2019 9.2019 9.3204 9.3204 9.3770 9.3770 10.5455 10.5455 k = 0.5000 0.2887 0.2041 ( 5720 PWs) bands (ev): -38.9799 -38.9799 -3.2150 -3.2150 -0.9103 -0.9103 -0.8892 -0.8892 -0.6112 -0.6112 -0.5088 -0.5088 -0.4797 -0.4797 0.8791 0.8791 6.0102 6.0102 6.0323 6.0323 9.2019 9.2019 9.3204 9.3204 9.3770 9.3770 10.5455 10.5455 k = 0.5037 0.2781 0.2101 ( 5714 PWs) bands (ev): -38.9799 -38.9799 -3.2148 -3.2148 -0.9101 -0.9101 -0.8892 -0.8888 -0.6112 -0.6105 -0.5089 -0.5087 -0.4796 -0.4796 0.8799 0.8801 6.0038 6.0040 6.0265 6.0265 9.1883 9.2177 9.3024 9.3345 9.3752 9.3774 10.5632 10.5639 k = 0.5074 0.2674 0.2161 ( 5710 PWs) bands (ev): -38.9799 -38.9799 -3.2141 -3.2140 -0.9096 -0.9095 -0.8887 -0.8880 -0.6108 -0.6094 -0.5088 -0.5084 -0.4793 -0.4793 0.8826 0.8829 5.9821 5.9824 6.0123 6.0124 9.1681 9.2250 9.2829 9.3503 9.3769 9.3865 10.6149 10.6159 k = 0.5110 0.2568 0.2221 ( 5716 PWs) bands (ev): -38.9799 -38.9799 -3.2129 -3.2128 -0.9088 -0.9086 -0.8879 -0.8867 -0.6098 -0.6077 -0.5085 -0.5080 -0.4787 -0.4787 0.8871 0.8877 5.9424 5.9427 5.9933 5.9936 9.1287 9.1797 9.3057 9.3697 9.3974 9.4096 10.6947 10.6957 k = 0.5147 0.2462 0.2281 ( 5728 PWs) bands (ev): -38.9799 -38.9799 -3.2113 -3.2112 -0.9078 -0.9073 -0.8866 -0.8848 -0.6083 -0.6056 -0.5082 -0.5075 -0.4779 -0.4779 0.8935 0.8942 5.8864 5.8866 5.9694 5.9699 9.0669 9.1045 9.3538 9.4023 9.4350 9.4454 10.7962 10.7970 k = 0.5184 0.2356 0.2341 ( 5726 PWs) bands (ev): -38.9799 -38.9799 -3.2092 -3.2091 -0.9066 -0.9057 -0.8848 -0.8824 -0.6062 -0.6030 -0.5077 -0.5069 -0.4769 -0.4768 0.9019 0.9027 5.8163 5.8165 5.9404 5.9410 8.9889 9.0170 9.4139 9.4498 9.4853 9.4930 10.9140 10.9143 k = 0.5221 0.2250 0.2401 ( 5724 PWs) bands (ev): -38.9799 -38.9799 -3.2067 -3.2065 -0.9053 -0.9038 -0.8825 -0.8794 -0.6037 -0.6000 -0.5071 -0.5061 -0.4755 -0.4754 0.9121 0.9131 5.7342 5.7343 5.9064 5.9072 8.9011 8.9227 9.4827 9.5084 9.5475 9.5518 11.0435 11.0438 k = 0.5257 0.2144 0.2461 ( 5732 PWs) bands (ev): -38.9799 -38.9799 -3.2038 -3.2035 -0.9039 -0.9018 -0.8797 -0.8759 -0.6007 -0.5967 -0.5064 -0.5052 -0.4738 -0.4736 0.9242 0.9254 5.6418 5.6418 5.8679 5.8688 8.8076 8.8249 9.5578 9.5751 9.6208 9.6218 11.1816 11.1826 k = 0.5294 0.2038 0.2522 ( 5734 PWs) bands (ev): -38.9799 -38.9799 -3.2004 -3.2002 -0.9025 -0.8997 -0.8762 -0.8718 -0.5972 -0.5931 -0.5056 -0.5042 -0.4718 -0.4715 0.9383 0.9396 5.5406 5.5408 5.8254 5.8264 8.7111 8.7251 9.6376 9.6486 9.7022 9.7038 11.3265 11.3281 k = 0.5331 0.1932 0.2582 ( 5725 PWs) bands (ev): -38.9799 -38.9799 -3.1967 -3.1964 -0.9010 -0.8975 -0.8722 -0.8672 -0.5934 -0.5892 -0.5047 -0.5031 -0.4694 -0.4689 0.9544 0.9558 5.4322 5.4326 5.7794 5.7805 8.6132 8.6248 9.7217 9.7284 9.7915 9.7946 11.4763 11.4785 k = 0.5368 0.1825 0.2642 ( 5737 PWs) bands (ev): -38.9799 -38.9799 -3.1927 -3.1923 -0.8995 -0.8954 -0.8675 -0.8621 -0.5893 -0.5851 -0.5037 -0.5018 -0.4665 -0.4658 0.9725 0.9740 5.3180 5.3186 5.7305 5.7318 8.5150 8.5247 9.8101 9.8141 9.8879 9.8913 11.6298 11.6325 k = 0.5404 0.1719 0.2702 ( 5741 PWs) bands (ev): -38.9799 -38.9799 -3.1883 -3.1879 -0.8979 -0.8933 -0.8623 -0.8566 -0.5849 -0.5809 -0.5026 -0.5005 -0.4630 -0.4622 0.9927 0.9942 5.1993 5.2000 5.6793 5.6806 8.4171 8.4252 9.9031 9.9054 9.9896 9.9929 11.7857 11.7888 k = 0.5441 0.1613 0.2762 ( 5741 PWs) bands (ev): -38.9799 -38.9799 -3.1836 -3.1832 -0.8963 -0.8912 -0.8564 -0.8508 -0.5804 -0.5766 -0.5014 -0.4989 -0.4590 -0.4579 1.0149 1.0165 5.0770 5.0779 5.6262 5.6276 8.3199 8.3268 10.0005 10.0017 10.0952 10.0981 11.9428 11.9464 k = 0.5478 0.1507 0.2822 ( 5743 PWs) bands (ev): -38.9799 -38.9799 -3.1787 -3.1782 -0.8946 -0.8891 -0.8502 -0.8446 -0.5759 -0.5724 -0.5001 -0.4972 -0.4543 -0.4530 1.0393 1.0409 4.9521 4.9532 5.5716 5.5731 8.2238 8.2297 10.1022 10.1026 10.2036 10.2060 12.1001 12.1040 k = 0.5515 0.1401 0.2882 ( 5748 PWs) bands (ev): -38.9799 -38.9799 -3.1736 -3.1731 -0.8930 -0.8871 -0.8435 -0.8382 -0.5714 -0.5682 -0.4987 -0.4954 -0.4487 -0.4473 1.0658 1.0674 4.8255 4.8267 5.5160 5.5175 8.1289 8.1339 10.2075 10.2076 10.3140 10.3160 12.2565 12.2606 k = 0.5551 0.1295 0.2942 ( 5750 PWs) bands (ev): -38.9798 -38.9798 -3.1683 -3.1677 -0.8913 -0.8851 -0.8364 -0.8317 -0.5671 -0.5642 -0.4973 -0.4935 -0.4424 -0.4409 1.0944 1.0960 4.6978 4.6992 5.4598 5.4613 8.0355 8.0397 10.3159 10.3165 10.4258 10.4273 12.4109 12.4152 k = 0.5588 0.1189 0.3002 ( 5748 PWs) bands (ev): -38.9798 -38.9798 -3.1629 -3.1622 -0.8895 -0.8832 -0.8291 -0.8249 -0.5630 -0.5604 -0.4957 -0.4914 -0.4351 -0.4336 1.1253 1.1268 4.5698 4.5714 5.4032 5.4048 7.9435 7.9471 10.4274 10.4283 10.5383 10.5394 12.5621 12.5665 k = 0.5625 0.1083 0.3062 ( 5744 PWs) bands (ev): -38.9798 -38.9798 -3.1574 -3.1567 -0.8878 -0.8813 -0.8215 -0.8182 -0.5591 -0.5568 -0.4941 -0.4893 -0.4268 -0.4255 1.1583 1.1598 4.4420 4.4438 5.3466 5.3483 7.8530 7.8560 10.5413 10.5426 10.6509 10.6517 12.7089 12.7134 k = 0.5662 0.0976 0.3122 ( 5750 PWs) bands (ev): -38.9798 -38.9798 -3.1518 -3.1511 -0.8860 -0.8794 -0.8138 -0.8113 -0.5556 -0.5535 -0.4924 -0.4871 -0.4176 -0.4167 1.1935 1.1949 4.3151 4.3169 5.2903 5.2919 7.7640 7.7666 10.6573 10.6588 10.7631 10.7637 12.8499 12.8543 k = 0.5699 0.0870 0.3182 ( 5749 PWs) bands (ev): -38.9798 -38.9798 -3.1463 -3.1455 -0.8843 -0.8775 -0.8061 -0.8046 -0.5524 -0.5504 -0.4906 -0.4848 -0.4075 -0.4070 1.2309 1.2322 4.1895 4.1914 5.2344 5.2361 7.6765 7.6787 10.7747 10.7765 10.8744 10.8749 12.9835 12.9878 k = 0.5735 0.0764 0.3242 ( 5749 PWs) bands (ev): -38.9798 -38.9798 -3.1409 -3.1400 -0.8825 -0.8757 -0.7983 -0.7979 -0.5494 -0.5476 -0.4887 -0.4825 -0.3966 -0.3964 1.2704 1.2716 4.0656 4.0677 5.1793 5.1810 7.5906 7.5925 10.8928 10.8950 10.9843 10.9848 13.1077 13.1118 k = 0.5772 0.0658 0.3302 ( 5741 PWs) bands (ev): -38.9798 -38.9798 -3.1356 -3.1347 -0.8808 -0.8740 -0.7913 -0.7907 -0.5468 -0.5450 -0.4868 -0.4802 -0.3855 -0.3845 1.3120 1.3131 3.9441 3.9463 5.1250 5.1268 7.5063 7.5078 11.0110 11.0135 11.0923 11.0930 13.2200 13.2239 k = 0.5809 0.0552 0.3362 ( 5744 PWs) bands (ev): -38.9798 -38.9798 -3.1305 -3.1295 -0.8790 -0.8722 -0.7848 -0.7831 -0.5445 -0.5426 -0.4848 -0.4779 -0.3738 -0.3719 1.3557 1.3566 3.8254 3.8276 5.0718 5.0736 7.4234 7.4247 11.1281 11.1309 11.1985 11.1994 13.3170 13.3205 k = 0.5846 0.0446 0.3422 ( 5748 PWs) bands (ev): -38.9798 -38.9798 -3.1256 -3.1246 -0.8773 -0.8706 -0.7786 -0.7758 -0.5423 -0.5404 -0.4828 -0.4756 -0.3615 -0.3587 1.4014 1.4021 3.7099 3.7122 5.0199 5.0216 7.3421 7.3432 11.2420 11.2453 11.3032 11.3046 13.3941 13.3972 k = 0.5882 0.0340 0.3482 ( 5742 PWs) bands (ev): -38.9797 -38.9797 -3.1211 -3.1200 -0.8757 -0.8690 -0.7726 -0.7687 -0.5403 -0.5384 -0.4808 -0.4734 -0.3488 -0.3450 1.4489 1.4494 3.5982 3.6006 4.9693 4.9710 7.2623 7.2632 11.3496 11.3529 11.4088 11.4102 13.4461 13.4487 k = 0.5919 0.0233 0.3542 ( 5740 PWs) bands (ev): -38.9797 -38.9797 -3.1169 -3.1158 -0.8740 -0.8674 -0.7669 -0.7619 -0.5385 -0.5365 -0.4788 -0.4712 -0.3358 -0.3309 1.4980 1.4984 3.4908 3.4932 4.9202 4.9219 7.1840 7.1847 11.4471 11.4499 11.5173 11.5183 13.4702 13.4721 k = 0.5956 0.0127 0.3602 ( 5744 PWs) bands (ev): -38.9797 -38.9797 -3.1132 -3.1120 -0.8724 -0.8660 -0.7615 -0.7554 -0.5368 -0.5347 -0.4768 -0.4691 -0.3225 -0.3168 1.5486 1.5488 3.3882 3.3907 4.8727 4.8744 7.1072 7.1078 11.5331 11.5351 11.6281 11.6285 13.4692 13.4704 k = 0.5993 0.0021 0.3662 ( 5753 PWs) bands (ev): -38.9797 -38.9797 -3.1100 -3.1088 -0.8709 -0.8646 -0.7564 -0.7494 -0.5352 -0.5330 -0.4748 -0.4670 -0.3093 -0.3026 1.6003 1.6004 3.2912 3.2938 4.8268 4.8286 7.0319 7.0323 11.6078 11.6090 11.7387 11.7388 13.4517 13.4521 k = 0.6029-0.0085 0.3722 ( 5759 PWs) bands (ev): -38.9797 -38.9797 -3.1073 -3.1061 -0.8694 -0.8632 -0.7516 -0.7438 -0.5337 -0.5314 -0.4729 -0.4651 -0.2962 -0.2886 1.6526 1.6529 3.2004 3.2031 4.7828 4.7845 6.9581 6.9584 11.6710 11.6715 11.8472 11.8476 13.4265 13.4267 k = 0.6066-0.0191 0.3782 ( 5757 PWs) bands (ev): -38.9797 -38.9797 -3.1054 -3.1041 -0.8680 -0.8620 -0.7472 -0.7386 -0.5322 -0.5299 -0.4710 -0.4632 -0.2833 -0.2750 1.7052 1.7057 3.1167 3.1195 4.7407 4.7424 6.8858 6.8860 11.7220 11.7220 11.9527 11.9534 13.4004 13.4013 k = 0.6103-0.0297 0.3842 ( 5756 PWs) bands (ev): -38.9797 -38.9797 -3.1041 -3.1028 -0.8667 -0.8608 -0.7432 -0.7340 -0.5307 -0.5284 -0.4692 -0.4614 -0.2710 -0.2621 1.7574 1.7581 3.0412 3.0440 4.7005 4.7022 6.8150 6.8151 11.7597 11.7603 12.0544 12.0554 13.3782 13.3797 k = 0.6140-0.0403 0.3902 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.1036 -3.1024 -0.8654 -0.8597 -0.7396 -0.7298 -0.5293 -0.5269 -0.4675 -0.4597 -0.2595 -0.2500 1.8083 1.8092 2.9750 2.9779 4.6623 4.6640 6.7457 6.7458 11.7845 11.7856 12.1518 12.1529 13.3622 13.3643 k = 0.6176-0.0509 0.3962 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.1040 -3.1027 -0.8641 -0.8586 -0.7364 -0.7261 -0.5279 -0.5255 -0.4659 -0.4581 -0.2489 -0.2390 1.8570 1.8580 2.9195 2.9225 4.6262 4.6278 6.6780 6.6780 11.7965 11.7981 12.2441 12.2454 13.3531 13.3557 k = 0.6213-0.0616 0.4022 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.1054 -3.1041 -0.8630 -0.8577 -0.7336 -0.7230 -0.5266 -0.5241 -0.4644 -0.4567 -0.2396 -0.2294 1.9021 1.9033 2.8763 2.8793 4.5923 4.5939 6.6118 6.6118 11.7966 11.7985 12.3311 12.3325 13.3504 13.3535 k = 0.6250-0.0722 0.4082 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.1077 -3.1064 -0.8619 -0.8568 -0.7312 -0.7204 -0.5252 -0.5227 -0.4630 -0.4554 -0.2316 -0.2213 1.9424 1.9437 2.8470 2.8500 4.5605 4.5621 6.5472 6.5473 11.7861 11.7884 12.4124 12.4138 13.3528 13.3564 k = 0.6250-0.0722 0.4082 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.1077 -3.1064 -0.8619 -0.8568 -0.7312 -0.7204 -0.5252 -0.5227 -0.4630 -0.4554 -0.2316 -0.2213 1.9424 1.9437 2.8470 2.8500 4.5605 4.5621 6.5472 6.5473 11.7861 11.7884 12.4124 12.4138 13.3528 13.3564 k = 0.6188-0.0686 0.4185 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.1075 -3.1062 -0.8619 -0.8568 -0.7312 -0.7204 -0.5252 -0.5227 -0.4631 -0.4555 -0.2314 -0.2210 1.9435 1.9448 2.8475 2.8506 4.5502 4.5518 6.5591 6.5593 11.7779 11.7802 12.3981 12.3996 13.3765 13.3801 k = 0.6125-0.0650 0.4287 ( 5756 PWs) bands (ev): -38.9797 -38.9797 -3.1069 -3.1056 -0.8620 -0.8569 -0.7312 -0.7204 -0.5252 -0.5226 -0.4633 -0.4558 -0.2308 -0.2203 1.9467 1.9480 2.8493 2.8524 4.5202 4.5216 6.5942 6.5945 11.7524 11.7545 12.3617 12.3634 13.4419 13.4454 k = 0.6062-0.0613 0.4389 ( 5760 PWs) bands (ev): -38.9797 -38.9797 -3.1060 -3.1046 -0.8621 -0.8571 -0.7313 -0.7203 -0.5252 -0.5226 -0.4636 -0.4563 -0.2298 -0.2192 1.9520 1.9533 2.8522 2.8553 4.4725 4.4739 6.6502 6.6507 11.7068 11.7087 12.3175 12.3197 13.5372 13.5406 k = 0.6000-0.0577 0.4491 ( 5769 PWs) bands (ev): -38.9797 -38.9797 -3.1046 -3.1033 -0.8623 -0.8573 -0.7313 -0.7202 -0.5252 -0.5225 -0.4640 -0.4570 -0.2283 -0.2176 1.9594 1.9607 2.8562 2.8593 4.4101 4.4115 6.7241 6.7247 11.6393 11.6411 12.2783 12.2810 13.6508 13.6539 k = 0.5938-0.0541 0.4593 ( 5763 PWs) bands (ev): -38.9797 -38.9797 -3.1030 -3.1016 -0.8625 -0.8576 -0.7313 -0.7201 -0.5252 -0.5224 -0.4644 -0.4578 -0.2266 -0.2156 1.9689 1.9701 2.8613 2.8644 4.3364 4.3377 6.8126 6.8133 11.5509 11.5525 12.2508 12.2541 13.7739 13.7764 k = 0.5875-0.0505 0.4695 ( 5764 PWs) bands (ev): -38.9797 -38.9797 -3.1010 -3.0996 -0.8627 -0.8579 -0.7314 -0.7200 -0.5251 -0.5223 -0.4650 -0.4587 -0.2245 -0.2133 1.9803 1.9815 2.8674 2.8705 4.2543 4.2555 6.9126 6.9134 11.4455 11.4471 12.2360 12.2399 13.8992 13.9001 k = 0.5813-0.0469 0.4797 ( 5756 PWs) bands (ev): -38.9797 -38.9797 -3.0988 -3.0973 -0.8629 -0.8583 -0.7314 -0.7198 -0.5251 -0.5222 -0.4656 -0.4597 -0.2222 -0.2106 1.9936 1.9948 2.8744 2.8775 4.1666 4.1677 7.0213 7.0221 11.3281 11.3296 12.2324 12.2366 14.0140 14.0167 k = 0.5750-0.0433 0.4899 ( 5760 PWs) bands (ev): -38.9797 -38.9797 -3.0963 -3.0947 -0.8632 -0.8588 -0.7314 -0.7196 -0.5251 -0.5221 -0.4662 -0.4608 -0.2196 -0.2078 2.0087 2.0100 2.8822 2.8853 4.0755 4.0765 7.1361 7.1369 11.2034 11.2049 12.2373 12.2420 14.0943 14.1021 k = 0.5687-0.0397 0.5001 ( 5755 PWs) bands (ev): -38.9797 -38.9797 -3.0936 -3.0920 -0.8635 -0.8593 -0.7314 -0.7194 -0.5251 -0.5221 -0.4668 -0.4619 -0.2169 -0.2047 2.0255 2.0267 2.8906 2.8938 3.9830 3.9839 7.2549 7.2557 11.0749 11.0763 12.2490 12.2541 14.1114 14.1185 k = 0.5625-0.0361 0.5103 ( 5755 PWs) bands (ev): -38.9797 -38.9797 -3.0908 -3.0892 -0.8638 -0.8598 -0.7314 -0.7192 -0.5251 -0.5220 -0.4674 -0.4630 -0.2140 -0.2015 2.0438 2.0450 2.8994 2.9027 3.8908 3.8917 7.3757 7.3765 10.9454 10.9468 12.2657 12.2713 14.0819 14.0848 k = 0.5563-0.0325 0.5205 ( 5743 PWs) bands (ev): -38.9797 -38.9797 -3.0879 -3.0862 -0.8640 -0.8603 -0.7314 -0.7190 -0.5250 -0.5220 -0.4680 -0.4640 -0.2111 -0.1982 2.0633 2.0645 2.9084 2.9117 3.8006 3.8014 7.4967 7.4974 10.8173 10.8186 12.2865 12.2925 14.0336 14.0344 k = 0.5500-0.0289 0.5307 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.0849 -3.0832 -0.8643 -0.8608 -0.7313 -0.7187 -0.5250 -0.5221 -0.4686 -0.4649 -0.2082 -0.1949 2.0838 2.0849 2.9172 2.9205 3.7139 3.7147 7.6158 7.6165 10.6925 10.6938 12.3101 12.3166 13.9774 13.9802 k = 0.5437-0.0253 0.5409 ( 5750 PWs) bands (ev): -38.9797 -38.9797 -3.0821 -3.0803 -0.8645 -0.8614 -0.7312 -0.7185 -0.5250 -0.5222 -0.4691 -0.4658 -0.2053 -0.1917 2.1048 2.1060 2.9252 2.9285 3.6323 3.6332 7.7311 7.7317 10.5731 10.5743 12.3358 12.3428 13.9202 13.9247 k = 0.5375-0.0217 0.5511 ( 5739 PWs) bands (ev): -38.9797 -38.9796 -3.0793 -3.0775 -0.8646 -0.8619 -0.7311 -0.7182 -0.5249 -0.5224 -0.4696 -0.4665 -0.2026 -0.1887 2.1260 2.1271 2.9318 2.9351 3.5577 3.5586 7.8402 7.8407 10.4611 10.4623 12.3625 12.3700 13.8646 13.8704 k = 0.5312-0.0180 0.5613 ( 5739 PWs) bands (ev): -38.9797 -38.9796 -3.0767 -3.0749 -0.8647 -0.8624 -0.7310 -0.7180 -0.5249 -0.5226 -0.4700 -0.4671 -0.2001 -0.1859 2.1466 2.1476 2.9363 2.9396 3.4918 3.4928 7.9407 7.9411 10.3590 10.3602 12.3891 12.3971 13.8125 13.8195 k = 0.5250-0.0144 0.5715 ( 5737 PWs) bands (ev): -38.9796 -38.9796 -3.0745 -3.0726 -0.8648 -0.8629 -0.7309 -0.7178 -0.5248 -0.5228 -0.4703 -0.4676 -0.1979 -0.1834 2.1659 2.1668 2.9381 2.9412 3.4367 3.4377 8.0295 8.0297 10.2696 10.2707 12.4143 12.4229 13.7659 13.7738 k = 0.5188-0.0108 0.5818 ( 5740 PWs) bands (ev): -38.9796 -38.9796 -3.0725 -3.0706 -0.8648 -0.8633 -0.7308 -0.7176 -0.5247 -0.5231 -0.4705 -0.4680 -0.1961 -0.1813 2.1828 2.1836 2.9368 2.9397 3.3941 3.3950 8.1033 8.1035 10.1957 10.1968 12.4366 12.4457 13.7265 13.7353 k = 0.5125-0.0072 0.5920 ( 5740 PWs) bands (ev): -38.9796 -38.9796 -3.0710 -3.0691 -0.8647 -0.8637 -0.7307 -0.7174 -0.5246 -0.5234 -0.4707 -0.4682 -0.1946 -0.1797 2.1963 2.1969 2.9332 2.9357 3.3647 3.3655 8.1588 8.1589 10.1405 10.1415 12.4545 12.4639 13.6963 13.7057 k = 0.5062-0.0036 0.6022 ( 5740 PWs) bands (ev): -38.9796 -38.9796 -3.0701 -3.0681 -0.8646 -0.8640 -0.7306 -0.7173 -0.5244 -0.5237 -0.4708 -0.4683 -0.1937 -0.1787 2.2052 2.2055 2.9290 2.9312 3.3483 3.3489 8.1933 8.1933 10.1065 10.1073 12.4662 12.4759 13.6771 13.6870 k = 0.5000-0.0000 0.6124 ( 5708 PWs) bands (ev): -38.9796 -38.9796 -3.0697 -3.0678 -0.8644 -0.8643 -0.7306 -0.7173 -0.5243 -0.5238 -0.4709 -0.4684 -0.1934 -0.1783 2.2084 2.2085 2.9270 2.9290 3.3433 3.3438 8.2049 8.2049 10.0951 10.0959 12.4703 12.4801 13.6705 13.6805 k = 0.5000-0.0000 0.6124 ( 5708 PWs) bands (ev): -38.9796 -38.9796 -3.0697 -3.0678 -0.8644 -0.8643 -0.7306 -0.7173 -0.5243 -0.5238 -0.4709 -0.4684 -0.1934 -0.1783 2.2084 2.2085 2.9270 2.9290 3.3433 3.3438 8.2049 8.2049 10.0951 10.0959 12.4703 12.4801 13.6705 13.6805 k = 0.5000 0.0074 0.6019 ( 5732 PWs) bands (ev): -38.9796 -38.9796 -3.0700 -3.0680 -0.8647 -0.8640 -0.7308 -0.7175 -0.5246 -0.5236 -0.4709 -0.4685 -0.1943 -0.1793 2.1992 2.1997 2.9361 2.9385 3.3486 3.3493 8.2049 8.2049 10.0926 10.0936 12.4744 12.4842 13.6702 13.6801 k = 0.5000 0.0148 0.5914 ( 5736 PWs) bands (ev): -38.9796 -38.9796 -3.0706 -3.0687 -0.8652 -0.8638 -0.7313 -0.7181 -0.5251 -0.5234 -0.4711 -0.4687 -0.1971 -0.1822 2.1736 2.1744 2.9622 2.9653 3.3646 3.3658 8.2048 8.2049 10.0852 10.0865 12.4863 12.4963 13.6691 13.6789 k = 0.5000 0.0222 0.5810 ( 5736 PWs) bands (ev): -38.9796 -38.9796 -3.0718 -3.0699 -0.8658 -0.8637 -0.7323 -0.7192 -0.5258 -0.5232 -0.4714 -0.4691 -0.2016 -0.1870 2.1349 2.1359 3.0018 3.0057 3.3915 3.3931 8.2048 8.2048 10.0733 10.0750 12.5057 12.5160 13.6670 13.6768 k = 0.5000 0.0296 0.5705 ( 5740 PWs) bands (ev): -38.9797 -38.9796 -3.0734 -3.0715 -0.8665 -0.8637 -0.7336 -0.7208 -0.5265 -0.5232 -0.4718 -0.4697 -0.2078 -0.1937 2.0869 2.0881 3.0513 3.0558 3.4292 3.4312 8.2048 8.2049 10.0571 10.0591 12.5319 12.5425 13.6636 13.6732 k = 0.5000 0.0370 0.5600 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.0754 -3.0736 -0.8673 -0.8638 -0.7353 -0.7228 -0.5274 -0.5233 -0.4723 -0.4704 -0.2156 -0.2020 2.0330 2.0341 3.1073 3.1123 3.4775 3.4797 8.2048 8.2050 10.0370 10.0394 12.5640 12.5750 13.6583 13.6676 k = 0.5000 0.0444 0.5496 ( 5750 PWs) bands (ev): -38.9797 -38.9797 -3.0778 -3.0760 -0.8681 -0.8640 -0.7374 -0.7252 -0.5283 -0.5234 -0.4730 -0.4713 -0.2247 -0.2118 1.9755 1.9765 3.1679 3.1731 3.5359 3.5382 8.2050 8.2052 10.0137 10.0163 12.6005 12.6121 13.6501 13.6592 k = 0.5000 0.0518 0.5391 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.0807 -3.0790 -0.8691 -0.8644 -0.7398 -0.7281 -0.5294 -0.5237 -0.4738 -0.4723 -0.2352 -0.2230 1.9161 1.9170 3.2317 3.2371 3.6036 3.6059 8.2055 8.2057 9.9875 9.9903 12.6397 12.6519 13.6379 13.6468 k = 0.5000 0.0592 0.5286 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.0840 -3.0823 -0.8701 -0.8648 -0.7426 -0.7315 -0.5305 -0.5242 -0.4747 -0.4733 -0.2467 -0.2354 1.8559 1.8567 3.2985 3.3038 3.6794 3.6815 8.2062 8.2066 9.9590 9.9619 12.6794 12.6923 13.6201 13.6289 k = 0.5000 0.0666 0.5182 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.0876 -3.0859 -0.8712 -0.8653 -0.7459 -0.7353 -0.5318 -0.5248 -0.4757 -0.4745 -0.2590 -0.2487 1.7959 1.7965 3.3682 3.3734 3.7622 3.7641 8.2073 8.2078 9.9286 9.9316 12.7162 12.7299 13.5945 13.6034 k = 0.5000 0.0740 0.5077 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.0916 -3.0900 -0.8723 -0.8660 -0.7495 -0.7396 -0.5332 -0.5255 -0.4769 -0.4756 -0.2721 -0.2628 1.7365 1.7370 3.4409 3.4460 3.8507 3.8523 8.2090 8.2097 9.8969 9.8999 12.7458 12.7603 13.5590 13.5682 k = 0.5000 0.0814 0.4972 ( 5744 PWs) bands (ev): -38.9797 -38.9797 -3.0959 -3.0944 -0.8735 -0.8667 -0.7534 -0.7444 -0.5347 -0.5264 -0.4783 -0.4768 -0.2856 -0.2775 1.6783 1.6786 3.5169 3.5218 3.9439 3.9453 8.2114 8.2122 9.8643 9.8672 12.7623 12.7774 13.5124 13.5220 k = 0.5000 0.0888 0.4868 ( 5740 PWs) bands (ev): -38.9797 -38.9797 -3.1005 -3.0990 -0.8747 -0.8676 -0.7578 -0.7496 -0.5363 -0.5274 -0.4798 -0.4780 -0.2994 -0.2926 1.6214 1.6217 3.5963 3.6009 4.0409 4.0420 8.2146 8.2157 9.8312 9.8339 12.7578 12.7734 13.4561 13.4659 k = 0.5000 0.0962 0.4763 ( 5744 PWs) bands (ev): -38.9797 -38.9797 -3.1054 -3.1040 -0.8761 -0.8686 -0.7625 -0.7553 -0.5380 -0.5287 -0.4813 -0.4792 -0.3133 -0.3078 1.5662 1.5665 3.6792 3.6836 4.1409 4.1417 8.2189 8.2202 9.7978 9.8003 12.7244 12.7397 13.3947 13.4044 k = 0.5000 0.1036 0.4658 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.1105 -3.1092 -0.8774 -0.8696 -0.7675 -0.7614 -0.5399 -0.5302 -0.4830 -0.4805 -0.3272 -0.3230 1.5128 1.5132 3.7656 3.7697 4.2431 4.2437 8.2244 8.2261 9.7646 9.7668 12.6566 12.6708 13.3331 13.3420 k = 0.5000 0.1110 0.4554 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.1158 -3.1146 -0.8788 -0.8708 -0.7729 -0.7679 -0.5419 -0.5319 -0.4846 -0.4818 -0.3409 -0.3380 1.4614 1.4620 3.8554 3.8593 4.3470 4.3474 8.2314 8.2334 9.7318 9.7336 12.5552 12.5677 13.2719 13.2797 k = 0.5000 0.1184 0.4449 ( 5742 PWs) bands (ev): -38.9798 -38.9797 -3.1214 -3.1202 -0.8802 -0.8721 -0.7786 -0.7747 -0.5441 -0.5339 -0.4863 -0.4831 -0.3544 -0.3525 1.4120 1.4128 3.9486 3.9522 4.4519 4.4523 8.2402 8.2425 9.6996 9.7009 12.4261 12.4369 13.2075 13.2145 k = 0.5000 0.1258 0.4344 ( 5734 PWs) bands (ev): -38.9798 -38.9797 -3.1270 -3.1259 -0.8817 -0.8734 -0.7846 -0.7818 -0.5464 -0.5362 -0.4879 -0.4845 -0.3676 -0.3663 1.3648 1.3657 4.0449 4.0483 4.5573 4.5579 8.2509 8.2538 9.6681 9.6690 12.2770 12.2861 13.1359 13.1422 k = 0.5000 0.1332 0.4240 ( 5738 PWs) bands (ev): -38.9798 -38.9798 -3.1328 -3.1318 -0.8832 -0.8748 -0.7908 -0.7892 -0.5489 -0.5387 -0.4895 -0.4859 -0.3807 -0.3790 1.3198 1.3209 4.1442 4.1474 4.6628 4.6635 8.2640 8.2673 9.6375 9.6381 12.1145 12.1221 13.0542 13.0601 k = 0.5000 0.1406 0.4135 ( 5740 PWs) bands (ev): -38.9798 -38.9798 -3.1386 -3.1377 -0.8847 -0.8764 -0.7972 -0.7968 -0.5516 -0.5417 -0.4911 -0.4873 -0.3933 -0.3909 1.2771 1.2783 4.2463 4.2492 4.7678 4.7687 8.2798 8.2836 9.6077 9.6085 11.9432 11.9497 12.9615 12.9672 k = 0.5000 0.1480 0.4030 ( 5740 PWs) bands (ev): -38.9798 -38.9798 -3.1445 -3.1436 -0.8862 -0.8779 -0.8046 -0.8038 -0.5545 -0.5449 -0.4926 -0.4887 -0.4051 -0.4019 1.2367 1.2379 4.3509 4.3536 4.8719 4.8730 8.2985 8.3030 9.5788 9.5803 11.7668 11.7720 12.8580 12.8635 k = 0.5000 0.1554 0.3925 ( 5736 PWs) bands (ev): -38.9798 -38.9798 -3.1503 -3.1495 -0.8877 -0.8796 -0.8123 -0.8105 -0.5577 -0.5485 -0.4941 -0.4902 -0.4159 -0.4122 1.1985 1.1999 4.4578 4.4602 4.9745 4.9758 8.3207 8.3259 9.5512 9.5534 11.5874 11.5917 12.7446 12.7499 k = 0.5000 0.1628 0.3821 ( 5740 PWs) bands (ev): -38.9798 -38.9798 -3.1561 -3.1554 -0.8893 -0.8813 -0.8201 -0.8173 -0.5610 -0.5525 -0.4955 -0.4917 -0.4256 -0.4216 1.1626 1.1641 4.5666 4.5687 5.0751 5.0765 8.3465 8.3525 9.5247 9.5279 11.4070 11.4103 12.6223 12.6275 k = 0.5000 0.1702 0.3716 ( 5740 PWs) bands (ev): -38.9798 -38.9798 -3.1619 -3.1612 -0.8908 -0.8831 -0.8278 -0.8241 -0.5646 -0.5567 -0.4968 -0.4932 -0.4344 -0.4302 1.1290 1.1305 4.6770 4.6788 5.1731 5.1746 8.3766 8.3834 9.4997 9.5039 11.2268 11.2293 12.4924 12.4973 k = 0.5000 0.1776 0.3611 ( 5740 PWs) bands (ev): -38.9798 -38.9798 -3.1675 -3.1669 -0.8923 -0.8850 -0.8352 -0.8308 -0.5684 -0.5612 -0.4981 -0.4947 -0.4420 -0.4379 1.0976 1.0992 4.7885 4.7901 5.2679 5.2696 8.4111 8.4189 9.4759 9.4813 11.0480 11.0499 12.3561 12.3608 k = 0.5000 0.1850 0.3507 ( 5744 PWs) bands (ev): -38.9799 -38.9798 -3.1729 -3.1724 -0.8939 -0.8869 -0.8424 -0.8375 -0.5724 -0.5658 -0.4994 -0.4962 -0.4487 -0.4449 1.0685 1.0701 4.9008 4.9021 5.3591 5.3608 8.4504 8.4593 9.4536 9.4602 10.8714 10.8731 12.2148 12.2192 k = 0.5000 0.1925 0.3402 ( 5746 PWs) bands (ev): -38.9799 -38.9799 -3.1781 -3.1777 -0.8954 -0.8888 -0.8493 -0.8439 -0.5765 -0.5706 -0.5006 -0.4977 -0.4544 -0.4510 1.0416 1.0432 5.0132 5.0143 5.4459 5.4477 8.4948 8.5050 9.4326 9.4407 10.6980 10.7000 12.0695 12.0736 k = 0.5000 0.1999 0.3297 ( 5742 PWs) bands (ev): -38.9799 -38.9799 -3.1832 -3.1827 -0.8969 -0.8909 -0.8557 -0.8502 -0.5808 -0.5753 -0.5017 -0.4991 -0.4593 -0.4563 1.0169 1.0184 5.1252 5.1261 5.5280 5.5298 8.5446 8.5562 9.4131 9.4228 10.5286 10.5315 11.9216 11.9253 k = 0.5000 0.2073 0.3193 ( 5750 PWs) bands (ev): -38.9799 -38.9799 -3.1879 -3.1875 -0.8983 -0.8929 -0.8617 -0.8561 -0.5850 -0.5799 -0.5028 -0.5005 -0.4634 -0.4609 0.9943 0.9958 5.2360 5.2367 5.6048 5.6066 8.5997 8.6129 9.3948 9.4066 10.3644 10.3684 11.7721 11.7753 k = 0.5000 0.2147 0.3088 ( 5738 PWs) bands (ev): -38.9799 -38.9799 -3.1924 -3.1920 -0.8998 -0.8951 -0.8671 -0.8617 -0.5893 -0.5844 -0.5038 -0.5019 -0.4668 -0.4648 0.9738 0.9753 5.3448 5.3454 5.6759 5.6776 8.6600 8.6752 9.3779 9.3919 10.2065 10.2118 11.6223 11.6250 k = 0.5000 0.2221 0.2983 ( 5742 PWs) bands (ev): -38.9799 -38.9799 -3.1965 -3.1962 -0.9012 -0.8972 -0.8719 -0.8668 -0.5933 -0.5887 -0.5048 -0.5031 -0.4697 -0.4682 0.9555 0.9568 5.4506 5.4511 5.7409 5.7425 8.7252 8.7428 9.3623 9.3790 10.0560 10.0628 11.4734 11.4755 k = 0.5000 0.2295 0.2879 ( 5736 PWs) bands (ev): -38.9799 -38.9799 -3.2002 -3.2000 -0.9026 -0.8994 -0.8760 -0.8715 -0.5971 -0.5927 -0.5056 -0.5042 -0.4720 -0.4710 0.9391 0.9404 5.5522 5.5527 5.7995 5.8010 8.7946 8.8152 9.3478 9.3679 9.9144 9.9228 11.3267 11.3282 k = 0.5000 0.2369 0.2774 ( 5730 PWs) bands (ev): -38.9799 -38.9799 -3.2036 -3.2034 -0.9040 -0.9016 -0.8795 -0.8757 -0.6005 -0.5965 -0.5064 -0.5052 -0.4740 -0.4733 0.9248 0.9260 5.6482 5.6487 5.8515 5.8529 8.8670 8.8915 9.3341 9.3588 9.7831 9.7936 11.1837 11.1847 k = 0.5000 0.2443 0.2669 ( 5728 PWs) bands (ev): -38.9799 -38.9799 -3.2066 -3.2064 -0.9053 -0.9037 -0.8824 -0.8793 -0.6036 -0.5999 -0.5071 -0.5061 -0.4756 -0.4751 0.9125 0.9135 5.7371 5.7377 5.8967 5.8979 8.9406 8.9702 9.3211 9.3517 9.6642 9.6770 11.0465 11.0469 k = 0.5000 0.2517 0.2565 ( 5726 PWs) bands (ev): -38.9799 -38.9799 -3.2091 -3.2090 -0.9066 -0.9056 -0.8847 -0.8823 -0.6062 -0.6029 -0.5077 -0.5068 -0.4769 -0.4766 0.9022 0.9030 5.8170 5.8176 5.9352 5.9362 9.0126 9.0493 9.3081 9.3472 9.5600 9.5755 10.9171 10.9174 k = 0.5000 0.2591 0.2460 ( 5728 PWs) bands (ev): -38.9799 -38.9799 -3.2113 -3.2111 -0.9078 -0.9072 -0.8865 -0.8847 -0.6082 -0.6055 -0.5082 -0.5075 -0.4779 -0.4778 0.8937 0.8945 5.8860 5.8866 5.9669 5.9677 9.0785 9.1255 9.2939 9.3459 9.4738 9.4919 10.7988 10.7996 k = 0.5000 0.2665 0.2355 ( 5718 PWs) bands (ev): -38.9799 -38.9799 -3.2129 -3.2128 -0.9088 -0.9085 -0.8879 -0.8866 -0.6098 -0.6077 -0.5085 -0.5080 -0.4787 -0.4787 0.8872 0.8878 5.9418 5.9423 5.9922 5.9928 9.1323 9.1925 9.2784 9.3482 9.4099 9.4298 10.6964 10.6975 k = 0.5000 0.2739 0.2251 ( 5712 PWs) bands (ev): -38.9799 -38.9799 -3.2141 -3.2140 -0.9096 -0.9095 -0.8887 -0.8880 -0.6108 -0.6094 -0.5088 -0.5084 -0.4793 -0.4793 0.8826 0.8830 5.9817 5.9821 6.0119 6.0122 9.1684 9.2291 9.2760 9.3484 9.3758 9.3920 10.6158 10.6168 k = 0.5000 0.2813 0.2146 ( 5712 PWs) bands (ev): -38.9799 -38.9799 -3.2148 -3.2148 -0.9101 -0.9101 -0.8892 -0.8888 -0.6112 -0.6105 -0.5089 -0.5087 -0.4796 -0.4796 0.8799 0.8801 6.0037 6.0039 6.0264 6.0265 9.1882 9.2179 9.3021 9.3346 9.3748 9.3779 10.5635 10.5641 k = 0.5000 0.2887 0.2041 ( 5720 PWs) bands (ev): -38.9799 -38.9799 -3.2150 -3.2150 -0.9103 -0.9103 -0.8892 -0.8892 -0.6112 -0.6112 -0.5088 -0.5088 -0.4797 -0.4797 0.8791 0.8791 6.0102 6.0102 6.0323 6.0323 9.2019 9.2019 9.3204 9.3204 9.3770 9.3770 10.5455 10.5455 k = 0.5000 0.2887 0.2041 ( 5720 PWs) bands (ev): -38.9799 -38.9799 -3.2150 -3.2150 -0.9103 -0.9103 -0.8892 -0.8892 -0.6112 -0.6112 -0.5088 -0.5088 -0.4797 -0.4797 0.8791 0.8791 6.0102 6.0102 6.0323 6.0323 9.2019 9.2019 9.3204 9.3204 9.3770 9.3770 10.5455 10.5455 k = 0.4963 0.2866 0.2161 ( 5714 PWs) bands (ev): -38.9799 -38.9799 -3.2148 -3.2148 -0.9101 -0.9101 -0.8892 -0.8888 -0.6112 -0.6105 -0.5089 -0.5087 -0.4796 -0.4796 0.8799 0.8801 6.0038 6.0040 6.0265 6.0265 9.1883 9.2177 9.3024 9.3345 9.3752 9.3774 10.5632 10.5639 k = 0.4926 0.2844 0.2281 ( 5710 PWs) bands (ev): -38.9799 -38.9799 -3.2141 -3.2140 -0.9096 -0.9095 -0.8887 -0.8880 -0.6108 -0.6094 -0.5088 -0.5084 -0.4793 -0.4793 0.8826 0.8829 5.9821 5.9824 6.0123 6.0124 9.1681 9.2250 9.2829 9.3503 9.3769 9.3865 10.6149 10.6159 k = 0.4890 0.2823 0.2401 ( 5716 PWs) bands (ev): -38.9799 -38.9799 -3.2129 -3.2128 -0.9088 -0.9086 -0.8879 -0.8867 -0.6098 -0.6077 -0.5085 -0.5080 -0.4787 -0.4787 0.8871 0.8877 5.9424 5.9427 5.9933 5.9936 9.1287 9.1797 9.3057 9.3697 9.3974 9.4096 10.6947 10.6957 k = 0.4853 0.2802 0.2522 ( 5728 PWs) bands (ev): -38.9799 -38.9799 -3.2113 -3.2112 -0.9078 -0.9073 -0.8866 -0.8848 -0.6083 -0.6056 -0.5082 -0.5075 -0.4779 -0.4779 0.8935 0.8942 5.8864 5.8866 5.9694 5.9699 9.0669 9.1045 9.3538 9.4023 9.4350 9.4454 10.7962 10.7970 k = 0.4816 0.2781 0.2642 ( 5726 PWs) bands (ev): -38.9799 -38.9799 -3.2092 -3.2091 -0.9066 -0.9057 -0.8848 -0.8824 -0.6062 -0.6030 -0.5077 -0.5069 -0.4769 -0.4768 0.9019 0.9027 5.8163 5.8165 5.9404 5.9410 8.9889 9.0170 9.4139 9.4498 9.4853 9.4930 10.9140 10.9143 k = 0.4779 0.2759 0.2762 ( 5724 PWs) bands (ev): -38.9799 -38.9799 -3.2067 -3.2065 -0.9053 -0.9038 -0.8825 -0.8794 -0.6037 -0.6000 -0.5071 -0.5061 -0.4755 -0.4754 0.9121 0.9131 5.7342 5.7343 5.9064 5.9072 8.9011 8.9227 9.4827 9.5084 9.5475 9.5518 11.0435 11.0438 k = 0.4743 0.2738 0.2882 ( 5732 PWs) bands (ev): -38.9799 -38.9799 -3.2038 -3.2035 -0.9039 -0.9018 -0.8797 -0.8759 -0.6007 -0.5967 -0.5064 -0.5052 -0.4738 -0.4736 0.9242 0.9254 5.6418 5.6418 5.8679 5.8688 8.8076 8.8249 9.5578 9.5751 9.6208 9.6218 11.1816 11.1826 k = 0.4706 0.2717 0.3002 ( 5734 PWs) bands (ev): -38.9799 -38.9799 -3.2004 -3.2002 -0.9025 -0.8997 -0.8762 -0.8718 -0.5972 -0.5931 -0.5056 -0.5042 -0.4718 -0.4715 0.9383 0.9396 5.5406 5.5408 5.8254 5.8264 8.7111 8.7251 9.6376 9.6486 9.7022 9.7038 11.3265 11.3281 k = 0.4669 0.2696 0.3122 ( 5725 PWs) bands (ev): -38.9799 -38.9799 -3.1967 -3.1964 -0.9010 -0.8975 -0.8722 -0.8672 -0.5934 -0.5892 -0.5047 -0.5031 -0.4694 -0.4689 0.9544 0.9558 5.4322 5.4326 5.7794 5.7805 8.6132 8.6248 9.7217 9.7284 9.7915 9.7946 11.4763 11.4785 k = 0.4632 0.2674 0.3242 ( 5737 PWs) bands (ev): -38.9799 -38.9799 -3.1927 -3.1923 -0.8995 -0.8954 -0.8675 -0.8621 -0.5893 -0.5851 -0.5037 -0.5018 -0.4665 -0.4658 0.9725 0.9740 5.3180 5.3186 5.7305 5.7318 8.5150 8.5247 9.8101 9.8141 9.8879 9.8913 11.6298 11.6325 k = 0.4596 0.2653 0.3362 ( 5741 PWs) bands (ev): -38.9799 -38.9799 -3.1883 -3.1879 -0.8979 -0.8933 -0.8623 -0.8566 -0.5849 -0.5809 -0.5026 -0.5005 -0.4630 -0.4622 0.9927 0.9942 5.1993 5.2000 5.6793 5.6806 8.4171 8.4252 9.9031 9.9054 9.9896 9.9929 11.7857 11.7888 k = 0.4559 0.2632 0.3482 ( 5741 PWs) bands (ev): -38.9799 -38.9799 -3.1836 -3.1832 -0.8963 -0.8912 -0.8564 -0.8508 -0.5804 -0.5766 -0.5014 -0.4989 -0.4590 -0.4579 1.0149 1.0165 5.0770 5.0779 5.6262 5.6276 8.3199 8.3268 10.0005 10.0017 10.0952 10.0981 11.9428 11.9464 k = 0.4522 0.2611 0.3602 ( 5743 PWs) bands (ev): -38.9799 -38.9799 -3.1787 -3.1782 -0.8946 -0.8891 -0.8502 -0.8446 -0.5759 -0.5724 -0.5001 -0.4972 -0.4543 -0.4530 1.0393 1.0409 4.9521 4.9532 5.5716 5.5731 8.2238 8.2297 10.1022 10.1026 10.2036 10.2060 12.1001 12.1040 k = 0.4485 0.2590 0.3722 ( 5748 PWs) bands (ev): -38.9799 -38.9799 -3.1736 -3.1731 -0.8930 -0.8871 -0.8435 -0.8382 -0.5714 -0.5682 -0.4987 -0.4954 -0.4487 -0.4473 1.0658 1.0674 4.8255 4.8267 5.5160 5.5175 8.1289 8.1339 10.2075 10.2076 10.3140 10.3160 12.2565 12.2606 k = 0.4449 0.2568 0.3842 ( 5750 PWs) bands (ev): -38.9798 -38.9798 -3.1683 -3.1677 -0.8913 -0.8851 -0.8364 -0.8317 -0.5671 -0.5642 -0.4973 -0.4935 -0.4424 -0.4409 1.0944 1.0960 4.6978 4.6992 5.4598 5.4613 8.0355 8.0397 10.3159 10.3165 10.4258 10.4273 12.4109 12.4152 k = 0.4412 0.2547 0.3962 ( 5748 PWs) bands (ev): -38.9798 -38.9798 -3.1629 -3.1622 -0.8895 -0.8832 -0.8291 -0.8249 -0.5630 -0.5604 -0.4957 -0.4914 -0.4351 -0.4336 1.1253 1.1268 4.5698 4.5714 5.4032 5.4048 7.9435 7.9471 10.4274 10.4283 10.5383 10.5394 12.5621 12.5665 k = 0.4375 0.2526 0.4082 ( 5744 PWs) bands (ev): -38.9798 -38.9798 -3.1574 -3.1567 -0.8878 -0.8813 -0.8215 -0.8182 -0.5591 -0.5568 -0.4941 -0.4893 -0.4268 -0.4255 1.1583 1.1598 4.4420 4.4438 5.3466 5.3483 7.8530 7.8560 10.5413 10.5426 10.6509 10.6517 12.7089 12.7134 k = 0.4338 0.2505 0.4203 ( 5750 PWs) bands (ev): -38.9798 -38.9798 -3.1518 -3.1511 -0.8860 -0.8794 -0.8138 -0.8113 -0.5556 -0.5535 -0.4924 -0.4871 -0.4176 -0.4167 1.1935 1.1949 4.3151 4.3169 5.2903 5.2919 7.7640 7.7666 10.6573 10.6588 10.7631 10.7637 12.8499 12.8543 k = 0.4301 0.2483 0.4323 ( 5749 PWs) bands (ev): -38.9798 -38.9798 -3.1463 -3.1455 -0.8843 -0.8775 -0.8061 -0.8046 -0.5524 -0.5504 -0.4906 -0.4848 -0.4075 -0.4070 1.2309 1.2322 4.1895 4.1914 5.2344 5.2361 7.6765 7.6787 10.7747 10.7765 10.8744 10.8749 12.9835 12.9878 k = 0.4265 0.2462 0.4443 ( 5749 PWs) bands (ev): -38.9798 -38.9798 -3.1409 -3.1400 -0.8825 -0.8757 -0.7983 -0.7979 -0.5494 -0.5476 -0.4887 -0.4825 -0.3966 -0.3964 1.2704 1.2716 4.0656 4.0677 5.1793 5.1810 7.5906 7.5925 10.8928 10.8950 10.9843 10.9848 13.1077 13.1118 k = 0.4228 0.2441 0.4563 ( 5741 PWs) bands (ev): -38.9798 -38.9798 -3.1356 -3.1347 -0.8808 -0.8740 -0.7913 -0.7907 -0.5468 -0.5450 -0.4868 -0.4802 -0.3855 -0.3845 1.3120 1.3131 3.9441 3.9463 5.1250 5.1268 7.5063 7.5078 11.0110 11.0135 11.0923 11.0930 13.2200 13.2239 k = 0.4191 0.2420 0.4683 ( 5744 PWs) bands (ev): -38.9798 -38.9798 -3.1305 -3.1295 -0.8790 -0.8722 -0.7848 -0.7831 -0.5445 -0.5426 -0.4848 -0.4779 -0.3738 -0.3719 1.3557 1.3566 3.8254 3.8276 5.0718 5.0736 7.4234 7.4247 11.1281 11.1309 11.1985 11.1994 13.3170 13.3205 k = 0.4154 0.2399 0.4803 ( 5748 PWs) bands (ev): -38.9798 -38.9798 -3.1256 -3.1246 -0.8773 -0.8706 -0.7786 -0.7758 -0.5423 -0.5404 -0.4828 -0.4756 -0.3615 -0.3587 1.4014 1.4021 3.7099 3.7122 5.0199 5.0216 7.3421 7.3432 11.2420 11.2453 11.3032 11.3046 13.3941 13.3972 k = 0.4118 0.2377 0.4923 ( 5742 PWs) bands (ev): -38.9797 -38.9797 -3.1211 -3.1200 -0.8757 -0.8690 -0.7726 -0.7687 -0.5403 -0.5384 -0.4808 -0.4734 -0.3488 -0.3450 1.4489 1.4494 3.5982 3.6006 4.9693 4.9710 7.2623 7.2632 11.3496 11.3529 11.4088 11.4102 13.4461 13.4487 k = 0.4081 0.2356 0.5043 ( 5740 PWs) bands (ev): -38.9797 -38.9797 -3.1169 -3.1158 -0.8740 -0.8674 -0.7669 -0.7619 -0.5385 -0.5365 -0.4788 -0.4712 -0.3358 -0.3309 1.4980 1.4984 3.4908 3.4932 4.9202 4.9219 7.1840 7.1847 11.4471 11.4499 11.5173 11.5183 13.4702 13.4721 k = 0.4044 0.2335 0.5163 ( 5744 PWs) bands (ev): -38.9797 -38.9797 -3.1132 -3.1120 -0.8724 -0.8660 -0.7615 -0.7554 -0.5368 -0.5347 -0.4768 -0.4691 -0.3225 -0.3168 1.5486 1.5488 3.3882 3.3907 4.8727 4.8744 7.1072 7.1078 11.5331 11.5351 11.6281 11.6285 13.4692 13.4704 k = 0.4007 0.2314 0.5283 ( 5753 PWs) bands (ev): -38.9797 -38.9797 -3.1100 -3.1088 -0.8709 -0.8646 -0.7564 -0.7494 -0.5352 -0.5330 -0.4748 -0.4670 -0.3093 -0.3026 1.6003 1.6004 3.2912 3.2938 4.8268 4.8286 7.0319 7.0323 11.6078 11.6090 11.7387 11.7388 13.4517 13.4521 k = 0.3971 0.2292 0.5403 ( 5759 PWs) bands (ev): -38.9797 -38.9797 -3.1073 -3.1061 -0.8694 -0.8632 -0.7516 -0.7438 -0.5337 -0.5314 -0.4729 -0.4651 -0.2962 -0.2886 1.6526 1.6529 3.2004 3.2031 4.7828 4.7845 6.9581 6.9584 11.6710 11.6715 11.8472 11.8476 13.4265 13.4267 k = 0.3934 0.2271 0.5523 ( 5757 PWs) bands (ev): -38.9797 -38.9797 -3.1054 -3.1041 -0.8680 -0.8620 -0.7472 -0.7386 -0.5322 -0.5299 -0.4710 -0.4632 -0.2833 -0.2750 1.7052 1.7057 3.1167 3.1195 4.7407 4.7424 6.8858 6.8860 11.7220 11.7220 11.9527 11.9534 13.4004 13.4013 k = 0.3897 0.2250 0.5643 ( 5756 PWs) bands (ev): -38.9797 -38.9797 -3.1041 -3.1028 -0.8667 -0.8608 -0.7432 -0.7340 -0.5307 -0.5284 -0.4692 -0.4614 -0.2710 -0.2621 1.7574 1.7581 3.0412 3.0440 4.7005 4.7021 6.8150 6.8151 11.7597 11.7603 12.0544 12.0554 13.3782 13.3797 k = 0.3860 0.2229 0.5764 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.1036 -3.1024 -0.8654 -0.8597 -0.7396 -0.7298 -0.5293 -0.5269 -0.4675 -0.4597 -0.2595 -0.2500 1.8083 1.8092 2.9750 2.9779 4.6623 4.6640 6.7457 6.7458 11.7845 11.7856 12.1518 12.1529 13.3622 13.3643 k = 0.3824 0.2208 0.5884 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.1040 -3.1027 -0.8641 -0.8586 -0.7364 -0.7261 -0.5279 -0.5255 -0.4659 -0.4581 -0.2489 -0.2390 1.8570 1.8580 2.9195 2.9225 4.6262 4.6278 6.6780 6.6780 11.7965 11.7981 12.2441 12.2454 13.3531 13.3557 k = 0.3787 0.2186 0.6004 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.1054 -3.1041 -0.8630 -0.8577 -0.7336 -0.7230 -0.5266 -0.5241 -0.4644 -0.4567 -0.2396 -0.2294 1.9021 1.9033 2.8763 2.8793 4.5923 4.5939 6.6118 6.6118 11.7966 11.7985 12.3311 12.3325 13.3504 13.3535 k = 0.3750 0.2165 0.6124 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.1077 -3.1064 -0.8619 -0.8568 -0.7312 -0.7204 -0.5252 -0.5227 -0.4630 -0.4554 -0.2316 -0.2213 1.9424 1.9437 2.8470 2.8500 4.5605 4.5621 6.5472 6.5473 11.7861 11.7884 12.4124 12.4138 13.3528 13.3564 k = 0.6250-0.0722 0.4082 ( 5752 PWs) bands (ev): -38.9797 -38.9797 -3.1077 -3.1064 -0.8619 -0.8568 -0.7312 -0.7204 -0.5252 -0.5227 -0.4630 -0.4554 -0.2316 -0.2213 1.9424 1.9437 2.8470 2.8500 4.5605 4.5621 6.5472 6.5473 11.7861 11.7884 12.4124 12.4138 13.3528 13.3564 k = 0.6188-0.0830 0.4082 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.1130 -3.1117 -0.8601 -0.8553 -0.7276 -0.7166 -0.5230 -0.5204 -0.4608 -0.4533 -0.2198 -0.2094 2.0088 2.0101 2.8109 2.8140 4.5095 4.5109 6.4379 6.4381 11.7511 11.7537 12.5464 12.5479 13.3725 13.3767 k = 0.6125-0.0938 0.4082 ( 5754 PWs) bands (ev): -38.9797 -38.9797 -3.1190 -3.1178 -0.8585 -0.8540 -0.7241 -0.7132 -0.5209 -0.5182 -0.4586 -0.4512 -0.2086 -0.1982 2.0801 2.0815 2.7772 2.7802 4.4605 4.4619 6.3270 6.3272 11.7007 11.7035 12.6817 12.6833 13.4137 13.4182 k = 0.6062-0.1046 0.4082 ( 5754 PWs) bands (ev): -38.9797 -38.9797 -3.1257 -3.1245 -0.8569 -0.8528 -0.7209 -0.7100 -0.5189 -0.5161 -0.4563 -0.4491 -0.1982 -0.1879 2.1558 2.1573 2.7461 2.7491 4.4137 4.4150 6.2143 6.2145 11.6392 11.6420 12.8178 12.8195 13.4718 13.4764 k = 0.6000-0.1155 0.4082 ( 5738 PWs) bands (ev): -38.9797 -38.9797 -3.1328 -3.1316 -0.8555 -0.8516 -0.7178 -0.7072 -0.5169 -0.5141 -0.4541 -0.4471 -0.1885 -0.1784 2.2350 2.2366 2.7183 2.7214 4.3691 4.3703 6.0997 6.1000 11.5706 11.5734 12.9546 12.9563 13.5425 13.5472 k = 0.5938-0.1263 0.4082 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.1402 -3.1391 -0.8542 -0.8506 -0.7149 -0.7045 -0.5151 -0.5122 -0.4519 -0.4451 -0.1795 -0.1697 2.3161 2.3178 2.6953 2.6985 4.3268 4.3280 5.9834 5.9837 11.4984 11.5011 13.0915 13.0932 13.6223 13.6268 k = 0.5875-0.1371 0.4082 ( 5746 PWs) bands (ev): -38.9797 -38.9797 -3.1478 -3.1468 -0.8529 -0.8496 -0.7122 -0.7022 -0.5133 -0.5105 -0.4497 -0.4432 -0.1712 -0.1618 2.3951 2.3971 2.6805 2.6839 4.2870 4.2881 5.8653 5.8657 11.4252 11.4278 13.2280 13.2298 13.7080 13.7124 k = 0.5813-0.1479 0.4082 ( 5750 PWs) bands (ev): -38.9797 -38.9797 -3.1554 -3.1544 -0.8518 -0.8487 -0.7096 -0.7001 -0.5116 -0.5088 -0.4476 -0.4413 -0.1637 -0.1548 2.4630 2.4651 2.6832 2.6866 4.2496 4.2506 5.7455 5.7459 11.3529 11.3553 13.3638 13.3656 13.7973 13.8014 k = 0.5750-0.1588 0.4082 ( 5750 PWs) bands (ev): -38.9797 -38.9797 -3.1630 -3.1620 -0.8508 -0.8480 -0.7072 -0.6982 -0.5100 -0.5073 -0.4455 -0.4396 -0.1569 -0.1484 2.5037 2.5052 2.7196 2.7224 4.2147 4.2157 5.6240 5.6244 11.2831 11.2854 13.4980 13.4998 13.8880 13.8919 k = 0.5687-0.1696 0.4082 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.1703 -3.1694 -0.8498 -0.8473 -0.7049 -0.6965 -0.5085 -0.5059 -0.4434 -0.4379 -0.1507 -0.1428 2.5141 2.5147 2.7923 2.7941 4.1824 4.1833 5.5010 5.5014 11.2168 11.2189 13.6299 13.6318 13.9786 13.9822 k = 0.5625-0.1804 0.4082 ( 5748 PWs) bands (ev): -38.9797 -38.9797 -3.1773 -3.1765 -0.8490 -0.8467 -0.7028 -0.6950 -0.5071 -0.5046 -0.4415 -0.4364 -0.1452 -0.1379 2.5088 2.5088 2.8856 2.8868 4.1528 4.1536 5.3765 5.3770 11.1548 11.1567 13.7587 13.7606 14.0676 14.0708 k = 0.5563-0.1912 0.4082 ( 5740 PWs) bands (ev): -38.9796 -38.9796 -3.1839 -3.1831 -0.8482 -0.8461 -0.7009 -0.6938 -0.5058 -0.5034 -0.4397 -0.4350 -0.1403 -0.1336 2.4977 2.4979 2.9893 2.9902 4.1258 4.1265 5.2508 5.2513 11.0977 11.0994 13.8831 13.8850 14.1537 14.1565 k = 0.5500-0.2021 0.4082 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.1900 -3.1893 -0.8476 -0.8457 -0.6991 -0.6927 -0.5046 -0.5024 -0.4379 -0.4337 -0.1359 -0.1299 2.4853 2.4857 3.0990 3.0997 4.1015 4.1022 5.1240 5.1245 11.0458 11.0473 14.0018 14.0036 14.2358 14.2382 k = 0.5437-0.2129 0.4082 ( 5742 PWs) bands (ev): -38.9796 -38.9796 -3.1956 -3.1950 -0.8470 -0.8453 -0.6975 -0.6918 -0.5035 -0.5015 -0.4363 -0.4326 -0.1321 -0.1267 2.4731 2.4736 3.2130 3.2136 4.0800 4.0806 4.9962 4.9967 10.9996 11.0010 14.1131 14.1149 14.3128 14.3147 k = 0.5375-0.2237 0.4082 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.2005 -3.2000 -0.8465 -0.8451 -0.6960 -0.6911 -0.5025 -0.5008 -0.4348 -0.4316 -0.1288 -0.1241 2.4621 2.4625 3.3301 3.3307 4.0614 4.0619 4.8678 4.8683 10.9593 10.9604 14.2148 14.2166 14.3838 14.3854 k = 0.5312-0.2345 0.4082 ( 5728 PWs) bands (ev): -38.9796 -38.9796 -3.2048 -3.2044 -0.8460 -0.8448 -0.6947 -0.6906 -0.5016 -0.5002 -0.4335 -0.4308 -0.1260 -0.1221 2.4524 2.4528 3.4498 3.4503 4.0456 4.0460 4.7389 4.7395 10.9250 10.9259 14.3047 14.3064 14.4483 14.4494 k = 0.5250-0.2454 0.4082 ( 5732 PWs) bands (ev): -38.9796 -38.9796 -3.2083 -3.2080 -0.8456 -0.8447 -0.6936 -0.6903 -0.5009 -0.4997 -0.4324 -0.4302 -0.1236 -0.1205 2.4443 2.4446 3.5713 3.5718 4.0327 4.0330 4.6101 4.6106 10.8968 10.8975 14.3802 14.3817 14.5054 14.5061 k = 0.5188-0.2562 0.4082 ( 5730 PWs) bands (ev): -38.9796 -38.9796 -3.2111 -3.2109 -0.8453 -0.8446 -0.6926 -0.6901 -0.5003 -0.4993 -0.4314 -0.4298 -0.1217 -0.1193 2.4379 2.4381 3.6940 3.6944 4.0227 4.0229 4.4817 4.4823 10.8748 10.8754 14.4394 14.4406 14.5538 14.5543 k = 0.5125-0.2670 0.4082 ( 5734 PWs) bands (ev): -38.9796 -38.9796 -3.2131 -3.2130 -0.8450 -0.8446 -0.6917 -0.6901 -0.4998 -0.4991 -0.4307 -0.4296 -0.1202 -0.1187 2.4333 2.4335 3.8161 3.8165 4.0161 4.0162 4.3551 4.3557 10.8591 10.8595 14.4812 14.4821 14.5915 14.5918 k = 0.5062-0.2778 0.4082 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.2143 -3.2142 -0.8448 -0.8446 -0.6911 -0.6903 -0.4994 -0.4991 -0.4301 -0.4295 -0.1192 -0.1184 2.4305 2.4306 3.9310 3.9313 4.0148 4.0149 4.2349 4.2354 10.8497 10.8499 14.5061 14.5065 14.6156 14.6158 k = 0.5000-0.2887 0.4082 ( 5738 PWs) bands (ev): -38.9796 -38.9796 -3.2147 -3.2147 -0.8447 -0.8447 -0.6906 -0.6906 -0.4992 -0.4992 -0.4297 -0.4297 -0.1186 -0.1186 2.4297 2.4297 3.9872 3.9872 4.0315 4.0315 4.1602 4.1602 10.8466 10.8466 14.5144 14.5144 14.6240 14.6240 Writing output data file LiZnP.save init_run : 0.92s CPU 0.51s WALL ( 1 calls) electrons : 203.03s CPU 111.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 202.99s CPU 111.70s 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 : 0.20s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.32s WALL ( 366 calls) cegterg : 177.14s CPU 96.52s WALL ( 366 calls) Called by sum_band: Called by *egterg: h_psi : 128.48s CPU 69.69s WALL ( 5699 calls) s_psi : 4.88s CPU 2.53s WALL ( 5699 calls) g_psi : 0.33s CPU 0.16s WALL ( 4967 calls) cdiaghg : 45.58s CPU 25.24s WALL ( 5333 calls) cegterg:over : 6.33s CPU 3.41s WALL ( 4967 calls) cegterg:upda : 5.91s CPU 3.12s WALL ( 4967 calls) cegterg:last : 2.89s CPU 1.64s WALL ( 1098 calls) cdiaghg:chol : 2.61s CPU 1.46s WALL ( 5333 calls) cdiaghg:inve : 0.80s CPU 0.42s WALL ( 5333 calls) cdiaghg:para : 2.90s CPU 1.51s WALL ( 10666 calls) Called by h_psi: h_psi:vloc : 117.16s CPU 63.67s WALL ( 5699 calls) h_psi:vnl : 11.12s CPU 5.88s WALL ( 5699 calls) add_vuspsi : 6.21s CPU 3.28s WALL ( 5699 calls) General routines calbec : 4.85s CPU 2.58s WALL ( 5699 calls) fft : 0.03s CPU 0.02s WALL ( 15 calls) fftw : 110.49s CPU 60.08s WALL ( 397140 calls) davcio : 0.58s CPU 0.71s WALL ( 732 calls) Parallel routines fft_scatter : 46.84s CPU 25.65s WALL ( 397155 calls) PWSCF : 3m37.17s CPU 2m20.70s WALL This run was terminated on: 4:15:50 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=